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 1ptz_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLRGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH 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 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.015 19.000 0.024 0.000 0.831 2 T N -1.972 112.613 114.554 0.051 0.000 2.985 2 T HA 0.460 4.811 4.350 0.001 0.000 0.254 2 T C 0.360 175.122 174.700 0.103 0.000 1.021 2 T CA 1.028 63.171 62.100 0.073 0.000 0.957 2 T CB 0.067 68.976 68.868 0.068 0.000 1.047 2 T HN 0.564 nan 8.240 nan 0.000 0.511 3 K N 0.313 120.768 120.400 0.092 0.000 2.498 3 K HA 0.728 5.049 4.320 0.001 0.000 0.254 3 K C -1.808 174.842 176.600 0.084 0.000 0.933 3 K CA -0.725 55.632 56.287 0.115 0.000 0.806 3 K CB 2.217 34.787 32.500 0.118 0.000 1.301 3 K HN 0.237 nan 8.250 nan 0.000 0.432 4 A N 1.959 124.848 122.820 0.114 0.000 2.569 4 A HA 0.837 5.158 4.320 0.001 0.000 0.290 4 A C -1.724 175.961 177.584 0.168 0.000 1.136 4 A CA -0.684 51.405 52.037 0.088 0.000 0.710 4 A CB 2.057 21.047 19.000 -0.016 0.000 1.303 4 A HN 0.480 nan 8.150 nan 0.000 0.413 5 V N -0.943 119.051 119.914 0.134 0.000 3.120 5 V HA 0.844 4.965 4.120 0.001 0.000 0.303 5 V C -1.126 175.043 176.094 0.126 0.000 1.238 5 V CA 0.233 62.608 62.300 0.125 0.000 1.008 5 V CB 2.084 33.911 31.823 0.007 0.000 1.064 5 V HN 2.243 nan 8.190 nan 0.000 0.434 6 A N 4.254 127.153 122.820 0.132 0.000 2.398 6 A HA 0.815 5.136 4.320 0.001 0.000 0.301 6 A C -1.418 176.192 177.584 0.043 0.000 1.041 6 A CA -0.471 51.627 52.037 0.101 0.000 0.711 6 A CB 1.950 21.062 19.000 0.185 0.000 1.240 6 A HN 1.095 nan 8.150 nan 0.000 0.420 7 V N 4.046 123.972 119.914 0.021 0.000 2.333 7 V HA 0.284 4.404 4.120 0.001 0.000 0.274 7 V C -0.104 175.996 176.094 0.009 0.000 1.028 7 V CA -0.178 62.126 62.300 0.006 0.000 0.851 7 V CB 0.809 32.632 31.823 -0.001 0.000 1.000 7 V HN 0.738 nan 8.190 nan 0.000 0.456 8 L N 6.194 127.424 121.223 0.012 0.000 2.319 8 L HA 0.541 4.882 4.340 0.001 0.000 0.280 8 L C 0.164 177.033 176.870 -0.002 0.000 1.099 8 L CA -0.013 54.834 54.840 0.011 0.000 0.828 8 L CB 0.501 42.578 42.059 0.029 0.000 1.150 8 L HN 0.575 nan 8.230 nan 0.000 0.442 9 K N 1.926 122.321 120.400 -0.009 0.000 2.532 9 K HA 0.790 5.111 4.320 0.001 0.000 0.265 9 K C -0.357 176.232 176.600 -0.018 0.000 0.948 9 K CA -0.762 55.518 56.287 -0.012 0.000 0.842 9 K CB 2.642 35.136 32.500 -0.010 0.000 1.392 9 K HN 0.696 nan 8.250 nan 0.000 0.436 10 G N -0.118 108.672 108.800 -0.016 0.000 2.911 10 G HA2 0.170 4.130 3.960 0.001 0.000 0.299 10 G HA3 0.170 4.130 3.960 0.001 0.000 0.299 10 G C -0.651 174.241 174.900 -0.013 0.000 1.283 10 G CA -0.396 44.693 45.100 -0.019 0.000 0.805 10 G HN 0.505 nan 8.290 nan 0.000 0.548 11 D N -0.284 120.110 120.400 -0.011 0.000 2.333 11 D HA 0.139 4.780 4.640 0.001 0.000 0.208 11 D C 1.476 177.773 176.300 -0.005 0.000 0.984 11 D CA 0.939 54.935 54.000 -0.007 0.000 0.873 11 D CB 0.621 41.418 40.800 -0.005 0.000 0.935 11 D HN 0.392 nan 8.370 nan 0.000 0.521 12 G N 1.049 109.846 108.800 -0.005 0.000 2.736 12 G HA2 0.283 4.243 3.960 0.001 0.000 0.229 12 G HA3 0.283 4.243 3.960 0.001 0.000 0.229 12 G C -1.643 173.254 174.900 -0.004 0.000 1.380 12 G CA -0.511 44.587 45.100 -0.003 0.000 1.040 12 G HN -0.104 nan 8.290 nan 0.000 0.568 13 P HA 0.101 nan 4.420 nan 0.000 0.245 13 P C 0.226 177.522 177.300 -0.007 0.000 1.206 13 P CA 0.017 63.114 63.100 -0.005 0.000 0.781 13 P CB 0.216 31.914 31.700 -0.004 0.000 0.994 14 V N 1.660 121.569 119.914 -0.007 0.000 2.485 14 V HA 0.039 4.160 4.120 0.001 0.000 0.287 14 V C 0.483 176.571 176.094 -0.010 0.000 1.022 14 V CA 0.665 62.960 62.300 -0.009 0.000 1.067 14 V CB -0.283 31.535 31.823 -0.009 0.000 0.967 14 V HN 0.205 nan 8.190 nan 0.000 0.479 15 Q N 2.618 122.411 119.800 -0.011 0.000 2.456 15 Q HA 0.825 5.166 4.340 0.001 0.000 0.284 15 Q C -0.175 175.817 176.000 -0.014 0.000 1.061 15 Q CA -0.643 55.153 55.803 -0.010 0.000 0.799 15 Q CB 2.906 31.638 28.738 -0.010 0.000 1.445 15 Q HN 0.934 nan 8.270 nan 0.000 0.411 16 G N 0.364 109.157 108.800 -0.012 0.000 2.368 16 G HA2 0.501 4.462 3.960 0.001 0.000 0.293 16 G HA3 0.501 4.462 3.960 0.001 0.000 0.293 16 G C -1.904 172.983 174.900 -0.021 0.000 1.467 16 G CA -0.693 44.395 45.100 -0.020 0.000 0.804 16 G HN 0.414 nan 8.290 nan 0.000 0.535 17 I N 1.082 121.627 120.570 -0.042 0.000 2.447 17 I HA 0.422 4.593 4.170 0.001 0.000 0.287 17 I C -0.797 175.245 176.117 -0.125 0.000 1.023 17 I CA -0.864 60.398 61.300 -0.063 0.000 1.083 17 I CB 1.916 39.878 38.000 -0.064 0.000 1.245 17 I HN 0.176 nan 8.210 nan 0.000 0.434 18 I N 5.801 126.284 120.570 -0.144 0.000 2.389 18 I HA 0.361 4.532 4.170 0.001 0.000 0.288 18 I C -0.322 175.491 176.117 -0.507 0.000 0.999 18 I CA -0.581 60.537 61.300 -0.302 0.000 1.129 18 I CB 1.545 39.453 38.000 -0.153 0.000 1.288 18 I HN 0.540 nan 8.210 nan 0.000 0.444 19 N N 6.045 124.209 118.700 -0.894 0.000 2.487 19 N HA 0.578 5.319 4.740 0.001 0.000 0.292 19 N C -1.193 173.597 175.510 -1.199 0.000 1.108 19 N CA -0.248 52.166 53.050 -1.060 0.000 0.956 19 N CB 2.119 39.590 38.487 -1.694 0.000 1.176 19 N HN 0.242 nan 8.380 nan 0.000 0.484 20 F N 0.131 119.812 119.950 -0.449 0.000 2.540 20 F HA 0.351 4.879 4.527 0.001 0.000 0.317 20 F C 0.378 176.196 175.800 0.029 0.000 1.104 20 F CA -0.743 57.177 58.000 -0.134 0.000 0.913 20 F CB 2.166 41.134 39.000 -0.054 0.000 1.170 20 F HN 0.340 nan 8.300 nan 0.000 0.450 21 E N 2.625 123.066 120.200 0.401 0.000 2.290 21 E HA 0.310 4.661 4.350 0.001 0.000 0.274 21 E C -1.805 174.953 176.600 0.264 0.000 0.889 21 E CA -0.698 55.917 56.400 0.359 0.000 0.760 21 E CB 2.089 32.089 29.700 0.499 0.000 1.206 21 E HN 0.728 nan 8.360 nan 0.000 0.419 22 Q N 5.083 124.993 119.800 0.184 0.000 2.533 22 Q HA 0.221 4.562 4.340 0.001 0.000 0.251 22 Q C 0.089 176.148 176.000 0.098 0.000 0.966 22 Q CA -0.648 55.235 55.803 0.134 0.000 0.714 22 Q CB 0.923 29.731 28.738 0.117 0.000 1.284 22 Q HN 0.488 nan 8.270 nan 0.000 0.478 23 K N 1.182 121.633 120.400 0.085 0.000 1.991 23 K HA -0.068 4.253 4.320 0.001 0.000 0.212 23 K C 0.138 176.767 176.600 0.048 0.000 1.049 23 K CA 1.377 57.701 56.287 0.061 0.000 0.932 23 K CB 0.175 32.703 32.500 0.046 0.000 0.717 23 K HN 0.561 nan 8.250 nan 0.000 0.441 24 E N 0.256 120.482 120.200 0.044 0.000 2.222 24 E HA 0.102 4.453 4.350 0.001 0.000 0.272 24 E C 1.079 177.700 176.600 0.034 0.000 0.982 24 E CA -0.106 56.314 56.400 0.034 0.000 0.842 24 E CB 1.650 31.366 29.700 0.027 0.000 1.144 24 E HN 0.107 nan 8.360 nan 0.000 0.397 25 S N 1.749 117.464 115.700 0.025 0.000 2.402 25 S HA -0.225 4.246 4.470 0.001 0.000 0.233 25 S C 0.907 175.517 174.600 0.016 0.000 1.030 25 S CA 1.616 59.828 58.200 0.021 0.000 1.003 25 S CB -0.252 62.956 63.200 0.013 0.000 0.813 25 S HN 0.546 nan 8.310 nan 0.000 0.477 26 N N 1.024 119.732 118.700 0.014 0.000 2.351 26 N HA 0.345 5.085 4.740 0.001 0.000 0.254 26 N C 0.168 175.689 175.510 0.019 0.000 1.241 26 N CA 0.012 53.066 53.050 0.008 0.000 0.883 26 N CB -0.015 38.469 38.487 -0.005 0.000 1.202 26 N HN 0.388 nan 8.380 nan 0.000 0.512 27 G N 0.667 109.486 108.800 0.032 0.000 2.511 27 G HA2 0.548 4.508 3.960 0.001 0.000 0.316 27 G HA3 0.548 4.508 3.960 0.001 0.000 0.316 27 G C -2.623 172.312 174.900 0.057 0.000 1.210 27 G CA -1.424 43.700 45.100 0.040 0.000 0.969 27 G HN 0.093 nan 8.290 nan 0.000 0.492 28 P HA 0.230 nan 4.420 nan 0.000 0.272 28 P C -0.604 176.764 177.300 0.113 0.000 1.230 28 P CA -0.236 62.914 63.100 0.083 0.000 0.788 28 P CB 1.441 33.184 31.700 0.072 0.000 0.949 29 V N 2.906 122.908 119.914 0.146 0.000 2.370 29 V HA 0.221 4.342 4.120 0.001 0.000 0.279 29 V C 0.705 176.937 176.094 0.229 0.000 1.029 29 V CA -0.515 61.907 62.300 0.203 0.000 0.870 29 V CB 0.843 32.811 31.823 0.241 0.000 0.984 29 V HN 0.447 nan 8.190 nan 0.000 0.451 30 K N 3.641 124.201 120.400 0.267 0.000 2.234 30 K HA 0.622 4.942 4.320 0.001 0.000 0.282 30 K C -0.955 175.877 176.600 0.386 0.000 1.039 30 K CA -0.404 56.064 56.287 0.302 0.000 0.928 30 K CB 1.652 34.318 32.500 0.277 0.000 1.039 30 K HN 0.453 nan 8.250 nan 0.000 0.470 31 V N 3.939 124.023 119.914 0.283 0.000 2.444 31 V HA 0.524 4.645 4.120 0.001 0.000 0.294 31 V C -1.115 175.086 176.094 0.178 0.000 1.022 31 V CA -0.787 61.526 62.300 0.022 0.000 0.850 31 V CB 0.400 32.215 31.823 -0.013 0.000 0.992 31 V HN 0.938 nan 8.190 nan 0.000 0.426 32 W N 3.591 124.775 121.300 -0.194 0.000 3.213 32 W HA 0.930 5.590 4.660 0.001 0.000 0.318 32 W C -0.190 176.251 176.519 -0.130 0.000 1.248 32 W CA -0.112 57.156 57.345 -0.127 0.000 1.187 32 W CB 1.260 30.672 29.460 -0.081 0.000 1.403 32 W HN 0.989 nan 8.180 nan 0.000 0.556 33 G N 0.495 109.295 108.800 -0.001 0.000 2.367 33 G HA2 0.464 4.425 3.960 0.001 0.000 0.272 33 G HA3 0.464 4.425 3.960 0.001 0.000 0.272 33 G C -1.643 173.231 174.900 -0.043 0.000 1.271 33 G CA -0.192 44.857 45.100 -0.086 0.000 0.893 33 G HN 1.144 nan 8.290 nan 0.000 0.485 34 S N -1.232 114.429 115.700 -0.064 0.000 2.564 34 S HA 0.812 5.282 4.470 0.001 0.000 0.274 34 S C -1.383 173.175 174.600 -0.069 0.000 1.124 34 S CA -0.660 57.504 58.200 -0.060 0.000 0.869 34 S CB 1.297 64.480 63.200 -0.028 0.000 1.105 34 S HN 0.790 nan 8.310 nan 0.000 0.472 35 I N 3.616 124.140 120.570 -0.077 0.000 2.534 35 I HA 0.452 4.623 4.170 0.001 0.000 0.288 35 I C -0.475 175.613 176.117 -0.049 0.000 1.077 35 I CA -0.745 60.517 61.300 -0.064 0.000 1.051 35 I CB 2.201 40.147 38.000 -0.090 0.000 1.234 35 I HN 0.644 nan 8.210 nan 0.000 0.425 36 K N 3.048 123.428 120.400 -0.032 0.000 2.306 36 K HA 0.843 5.164 4.320 0.001 0.000 0.236 36 K C 0.631 177.220 176.600 -0.019 0.000 1.013 36 K CA -0.502 55.770 56.287 -0.024 0.000 0.857 36 K CB 1.864 34.353 32.500 -0.018 0.000 1.214 36 K HN 0.728 nan 8.250 nan 0.000 0.449 37 G N 0.072 108.863 108.800 -0.015 0.000 2.159 37 G HA2 -0.228 3.732 3.960 0.001 0.000 0.256 37 G HA3 -0.228 3.732 3.960 0.001 0.000 0.256 37 G C -0.156 174.739 174.900 -0.008 0.000 0.977 37 G CA 0.235 45.329 45.100 -0.010 0.000 0.652 37 G HN 0.368 nan 8.290 nan 0.000 0.531 38 L N 0.751 121.966 121.223 -0.012 0.000 2.421 38 L HA 0.543 4.884 4.340 0.001 0.000 0.263 38 L C 0.949 177.816 176.870 -0.005 0.000 1.122 38 L CA -0.643 54.191 54.840 -0.009 0.000 0.804 38 L CB 1.066 43.114 42.059 -0.017 0.000 1.150 38 L HN 0.077 nan 8.230 nan 0.000 0.457 39 T N 0.819 115.374 114.554 0.001 0.000 2.869 39 T HA 0.068 4.418 4.350 0.001 0.000 0.295 39 T C 0.037 174.738 174.700 0.001 0.000 0.987 39 T CA -0.413 61.689 62.100 0.003 0.000 1.109 39 T CB 0.813 69.687 68.868 0.010 0.000 0.932 39 T HN 0.514 nan 8.240 nan 0.000 0.518 40 E N 1.494 121.694 120.200 -0.001 0.000 2.568 40 E HA 0.282 4.632 4.350 0.001 0.000 0.262 40 E C 0.653 177.254 176.600 0.001 0.000 0.961 40 E CA 0.634 57.032 56.400 -0.003 0.000 0.945 40 E CB -0.062 29.636 29.700 -0.002 0.000 0.924 40 E HN 0.930 nan 8.360 nan 0.000 0.467 41 G N 2.450 111.249 108.800 -0.002 0.000 2.331 41 G HA2 -0.103 3.857 3.960 0.001 0.000 0.402 41 G HA3 -0.103 3.857 3.960 0.001 0.000 0.402 41 G C -1.036 173.866 174.900 0.003 0.000 1.275 41 G CA -0.669 44.434 45.100 0.004 0.000 1.003 41 G HN 0.546 nan 8.290 nan 0.000 0.500 42 L N 0.775 122.006 121.223 0.013 0.000 2.380 42 L HA 0.641 4.981 4.340 0.001 0.000 0.273 42 L C 0.433 177.323 176.870 0.034 0.000 1.138 42 L CA -0.516 54.336 54.840 0.020 0.000 0.832 42 L CB 0.747 42.825 42.059 0.031 0.000 1.124 42 L HN 0.432 nan 8.230 nan 0.000 0.454 43 R N 2.197 122.717 120.500 0.035 0.000 2.538 43 R HA 0.359 4.699 4.340 0.001 0.000 0.292 43 R C -0.240 176.119 176.300 0.098 0.000 1.008 43 R CA -0.856 55.285 56.100 0.068 0.000 0.896 43 R CB 1.614 31.942 30.300 0.046 0.000 1.187 43 R HN 0.735 nan 8.270 nan 0.000 0.440 44 G N 1.567 110.459 108.800 0.154 0.000 2.391 44 G HA2 0.166 4.127 3.960 0.001 0.000 0.234 44 G HA3 0.166 4.127 3.960 0.001 0.000 0.234 44 G C -0.906 174.036 174.900 0.070 0.000 1.284 44 G CA 0.240 45.403 45.100 0.104 0.000 0.873 44 G HN 0.413 nan 8.290 nan 0.000 0.549 45 F N 2.831 122.476 119.950 -0.509 0.000 2.745 45 F HA 0.487 5.015 4.527 0.002 0.000 0.343 45 F C -0.538 174.998 175.800 -0.441 0.000 1.196 45 F CA -0.964 56.832 58.000 -0.340 0.000 1.021 45 F CB 0.979 39.906 39.000 -0.121 0.000 1.297 45 F HN 0.679 nan 8.300 nan 0.000 0.486 46 H N 2.274 121.288 119.070 -0.093 0.000 2.977 46 H HA 0.711 5.268 4.556 0.001 0.000 0.350 46 H C -1.397 173.853 175.328 -0.131 0.000 1.238 46 H CA -1.397 54.538 56.048 -0.190 0.000 1.124 46 H CB 1.689 31.239 29.762 -0.352 0.000 1.866 46 H HN 0.173 nan 8.280 nan 0.000 0.550 47 V N 2.208 122.141 119.914 0.032 0.000 2.383 47 V HA 0.156 4.277 4.120 0.001 0.000 0.275 47 V C 0.008 176.158 176.094 0.093 0.000 1.036 47 V CA -0.441 61.887 62.300 0.047 0.000 0.889 47 V CB 0.420 32.258 31.823 0.024 0.000 0.985 47 V HN 0.689 nan 8.190 nan 0.000 0.459 48 H N 2.673 121.728 119.070 -0.025 0.000 2.483 48 H HA 0.228 4.784 4.556 0.001 0.000 0.338 48 H C 0.862 176.105 175.328 -0.142 0.000 1.152 48 H CA -0.403 55.640 56.048 -0.008 0.000 1.264 48 H CB 2.215 32.000 29.762 0.037 0.000 1.510 48 H HN 0.764 nan 8.280 nan 0.000 0.530 49 E N 2.048 122.151 120.200 -0.161 0.000 2.070 49 E HA -0.160 4.191 4.350 0.001 0.000 0.197 49 E C -0.434 175.798 176.600 -0.613 0.000 1.004 49 E CA 1.308 57.404 56.400 -0.507 0.000 0.805 49 E CB 0.199 29.391 29.700 -0.847 0.000 0.744 49 E HN 0.247 nan 8.360 nan 0.000 0.451 50 F N -0.737 119.206 119.950 -0.011 0.000 2.421 50 F HA 0.410 4.937 4.527 -0.000 0.000 0.337 50 F C 0.955 176.726 175.800 -0.049 0.000 1.105 50 F CA -0.697 57.279 58.000 -0.041 0.000 1.049 50 F CB 1.754 40.745 39.000 -0.014 0.000 1.139 50 F HN -0.124 nan 8.300 nan 0.000 0.479 51 G N 1.390 110.261 108.800 0.118 0.000 3.741 51 G HA2 0.139 4.099 3.960 0.001 0.000 0.263 51 G HA3 0.139 4.099 3.960 0.001 0.000 0.263 51 G C -0.873 174.055 174.900 0.046 0.000 1.175 51 G CA -0.135 44.985 45.100 0.033 0.000 1.642 51 G HN 0.500 nan 8.290 nan 0.000 0.644 52 D N 0.178 120.626 120.400 0.079 0.000 2.425 52 D HA 0.175 4.816 4.640 0.001 0.000 0.240 52 D C -0.075 176.239 176.300 0.024 0.000 1.080 52 D CA -0.768 53.255 54.000 0.037 0.000 0.836 52 D CB 1.358 42.170 40.800 0.019 0.000 1.125 52 D HN 0.060 nan 8.370 nan 0.000 0.525 53 N N 1.907 120.608 118.700 0.002 0.000 2.338 53 N HA 0.017 4.758 4.740 0.001 0.000 0.251 53 N C 1.207 176.711 175.510 -0.009 0.000 1.199 53 N CA 0.225 53.272 53.050 -0.005 0.000 0.879 53 N CB 0.424 38.905 38.487 -0.010 0.000 1.159 53 N HN 0.398 nan 8.380 nan 0.000 0.514 54 T N -3.052 111.494 114.554 -0.012 0.000 2.720 54 T HA -0.117 4.234 4.350 0.001 0.000 0.268 54 T C 1.236 175.929 174.700 -0.013 0.000 1.037 54 T CA 1.226 63.317 62.100 -0.016 0.000 1.144 54 T CB -0.174 68.680 68.868 -0.024 0.000 0.864 54 T HN 0.145 nan 8.240 nan 0.000 0.444 55 A N 0.781 123.595 122.820 -0.009 0.000 2.793 55 A HA 0.731 5.051 4.320 0.001 0.000 0.301 55 A C 1.096 178.677 177.584 -0.005 0.000 1.172 55 A CA 0.091 52.124 52.037 -0.007 0.000 0.973 55 A CB -0.707 18.291 19.000 -0.004 0.000 1.164 55 A HN 1.345 nan 8.150 nan 0.000 0.542 56 G N -1.356 107.439 108.800 -0.009 0.000 2.660 56 G HA2 -0.227 3.734 3.960 0.001 0.000 0.215 56 G HA3 -0.227 3.734 3.960 0.001 0.000 0.215 56 G C 0.786 175.676 174.900 -0.018 0.000 1.345 56 G CA -0.345 44.747 45.100 -0.013 0.000 0.877 56 G HN 0.723 nan 8.290 nan 0.000 0.549 57 c N 0.173 118.753 118.600 -0.033 0.000 2.422 57 c HA 0.081 4.651 4.570 0.001 0.000 0.286 57 c C 3.059 177.125 174.090 -0.041 0.000 1.412 57 c CA 1.754 58.047 56.329 -0.060 0.000 1.786 57 c CB -1.678 40.770 42.510 -0.103 0.000 1.835 57 c HN 0.850 nan 8.230 nan 0.000 0.533 58 T N 0.907 115.456 114.554 -0.008 0.000 2.833 58 T HA -0.124 4.226 4.350 0.001 0.000 0.269 58 T C 1.860 176.591 174.700 0.051 0.000 1.054 58 T CA 1.731 63.845 62.100 0.024 0.000 1.135 58 T CB -0.229 68.654 68.868 0.025 0.000 0.869 58 T HN 0.615 nan 8.240 nan 0.000 0.466 59 S N 1.307 117.031 115.700 0.040 0.000 2.555 59 S HA 0.149 4.619 4.470 0.001 0.000 0.230 59 S C 2.286 176.968 174.600 0.136 0.000 0.978 59 S CA 0.469 58.705 58.200 0.060 0.000 0.934 59 S CB -0.257 62.956 63.200 0.021 0.000 0.766 59 S HN 0.580 nan 8.310 nan 0.000 0.533 60 A N 1.208 124.103 122.820 0.125 0.000 2.168 60 A HA 0.460 4.780 4.320 0.001 0.000 0.215 60 A C 1.452 179.223 177.584 0.311 0.000 1.152 60 A CA 0.787 52.933 52.037 0.181 0.000 0.716 60 A CB -0.988 18.033 19.000 0.035 0.000 0.794 60 A HN 0.768 nan 8.150 nan 0.000 0.465 61 G N -0.714 108.284 108.800 0.330 0.000 2.645 61 G HA2 -0.179 3.781 3.960 0.001 0.000 0.239 61 G HA3 -0.179 3.781 3.960 0.001 0.000 0.239 61 G C -2.368 172.705 174.900 0.289 0.000 1.331 61 G CA -0.193 45.109 45.100 0.336 0.000 0.890 61 G HN 0.496 nan 8.290 nan 0.000 0.572 62 P HA 0.250 nan 4.420 nan 0.000 0.289 62 P C -0.091 177.097 177.300 -0.186 0.000 1.299 62 P CA -0.410 62.672 63.100 -0.031 0.000 0.766 62 P CB 0.323 31.944 31.700 -0.132 0.000 1.226 63 H N -0.975 117.768 119.070 -0.544 0.000 2.897 63 H HA 0.042 4.599 4.556 0.001 0.000 0.347 63 H C 0.176 175.289 175.328 -0.359 0.000 1.068 63 H CA -0.518 55.170 56.048 -0.598 0.000 1.426 63 H CB -0.004 29.460 29.762 -0.497 0.000 1.410 63 H HN 0.358 nan 8.280 nan 0.000 0.597 64 F N 3.521 123.313 119.950 -0.263 0.000 2.571 64 F HA -0.104 4.422 4.527 -0.000 0.000 0.390 64 F C 0.232 175.891 175.800 -0.234 0.000 1.043 64 F CA -0.047 57.806 58.000 -0.245 0.000 1.164 64 F CB 0.128 39.016 39.000 -0.187 0.000 1.049 64 F HN 0.572 nan 8.300 nan 0.000 0.552 65 N N 7.753 126.280 118.700 -0.288 0.000 2.824 65 N HA 0.266 5.007 4.740 0.001 0.000 0.224 65 N C -2.225 173.121 175.510 -0.274 0.000 1.418 65 N CA -1.381 51.439 53.050 -0.384 0.000 0.743 65 N CB 0.865 39.103 38.487 -0.415 0.000 1.395 65 N HN 0.173 nan 8.380 nan 0.000 0.548 66 P HA -0.141 nan 4.420 nan 0.000 0.217 66 P C 0.577 177.824 177.300 -0.087 0.000 1.162 66 P CA 0.947 63.956 63.100 -0.152 0.000 0.901 66 P CB 0.350 31.945 31.700 -0.174 0.000 0.793 67 L N -1.335 119.829 121.223 -0.098 0.000 2.728 67 L HA 0.183 4.524 4.340 0.001 0.000 0.235 67 L C 0.109 176.958 176.870 -0.036 0.000 1.197 67 L CA 0.449 55.260 54.840 -0.048 0.000 0.992 67 L CB -1.428 40.611 42.059 -0.033 0.000 1.263 67 L HN -0.024 nan 8.230 nan 0.000 0.484 68 S N 0.527 116.200 115.700 -0.045 0.000 3.572 68 S HA -0.189 4.281 4.470 0.001 0.000 0.394 68 S C 0.742 175.352 174.600 0.018 0.000 0.923 68 S CA 0.596 58.785 58.200 -0.019 0.000 1.291 68 S CB -0.932 62.259 63.200 -0.014 0.000 0.914 68 S HN 0.526 nan 8.310 nan 0.000 0.545 69 R N 0.618 121.153 120.500 0.057 0.000 2.608 69 R HA 0.526 4.867 4.340 0.001 0.000 0.255 69 R C 0.221 176.579 176.300 0.097 0.000 1.086 69 R CA -0.969 55.160 56.100 0.048 0.000 1.125 69 R CB 0.485 30.788 30.300 0.006 0.000 1.193 69 R HN 0.051 nan 8.270 nan 0.000 0.553 70 K N 0.965 121.340 120.400 -0.042 0.000 2.087 70 K HA 0.142 4.463 4.320 0.001 0.000 0.255 70 K C -0.203 176.109 176.600 -0.479 0.000 0.988 70 K CA -0.559 55.661 56.287 -0.111 0.000 0.915 70 K CB 0.765 33.220 32.500 -0.076 0.000 1.043 70 K HN 0.508 nan 8.250 nan 0.000 0.457 71 H N -0.736 117.943 119.070 -0.651 0.000 2.790 71 H HA 0.374 4.931 4.556 0.000 0.000 0.358 71 H C 0.154 175.278 175.328 -0.339 0.000 1.103 71 H CA 1.153 56.751 56.048 -0.749 0.000 1.426 71 H CB 0.594 30.158 29.762 -0.329 0.000 1.424 71 H HN 0.714 nan 8.280 nan 0.000 0.599 72 G N 1.450 109.685 108.800 -0.941 0.000 2.650 72 G HA2 0.475 4.436 3.960 0.001 0.000 0.295 72 G HA3 0.475 4.436 3.960 0.001 0.000 0.295 72 G C -0.529 174.079 174.900 -0.487 0.000 1.397 72 G CA -0.508 44.279 45.100 -0.522 0.000 0.781 72 G HN 0.881 nan 8.290 nan 0.000 0.486 73 G N -0.607 108.068 108.800 -0.209 0.000 2.537 73 G HA2 0.552 4.513 3.960 0.001 0.000 0.273 73 G HA3 0.552 4.513 3.960 0.001 0.000 0.273 73 G C -0.718 174.139 174.900 -0.072 0.000 1.189 73 G CA -0.803 44.241 45.100 -0.093 0.000 0.881 73 G HN 0.375 nan 8.290 nan 0.000 0.535 74 P HA -0.097 nan 4.420 nan 0.000 0.219 74 P C 0.939 178.240 177.300 0.002 0.000 1.146 74 P CA 1.239 64.345 63.100 0.010 0.000 0.808 74 P CB 0.329 32.063 31.700 0.057 0.000 0.779 75 K N -0.785 119.614 120.400 -0.001 0.000 2.404 75 K HA 0.094 4.414 4.320 0.001 0.000 0.194 75 K C 0.151 176.741 176.600 -0.017 0.000 1.023 75 K CA -0.133 56.153 56.287 -0.001 0.000 1.094 75 K CB 0.089 32.593 32.500 0.006 0.000 0.841 75 K HN 0.144 nan 8.250 nan 0.000 0.523 76 D N 1.413 121.790 120.400 -0.038 0.000 2.302 76 D HA -0.019 4.622 4.640 0.001 0.000 0.248 76 D C 0.889 177.157 176.300 -0.052 0.000 1.094 76 D CA 0.081 54.050 54.000 -0.052 0.000 0.897 76 D CB 1.692 42.442 40.800 -0.083 0.000 1.200 76 D HN 0.085 nan 8.370 nan 0.000 0.429 77 E N 1.566 121.740 120.200 -0.042 0.000 2.077 77 E HA -0.207 4.144 4.350 0.001 0.000 0.193 77 E C 0.126 176.695 176.600 -0.052 0.000 0.989 77 E CA 0.935 57.313 56.400 -0.036 0.000 0.800 77 E CB 0.274 29.958 29.700 -0.027 0.000 0.746 77 E HN 0.447 nan 8.360 nan 0.000 0.452 78 E N 0.260 120.418 120.200 -0.070 0.000 2.109 78 E HA 0.206 4.557 4.350 0.001 0.000 0.278 78 E C -0.906 175.602 176.600 -0.153 0.000 0.954 78 E CA -0.587 55.757 56.400 -0.093 0.000 0.779 78 E CB 0.562 30.212 29.700 -0.083 0.000 1.093 78 E HN 0.234 nan 8.360 nan 0.000 0.401 79 R N 2.188 122.583 120.500 -0.174 0.000 2.712 79 R HA 0.369 4.709 4.340 0.001 0.000 0.272 79 R C -1.091 175.091 176.300 -0.197 0.000 1.032 79 R CA -0.968 54.973 56.100 -0.265 0.000 0.874 79 R CB 0.534 30.710 30.300 -0.208 0.000 1.256 79 R HN 0.467 nan 8.270 nan 0.000 0.468 80 H N -0.267 118.720 119.070 -0.139 0.000 2.551 80 H HA 0.153 4.710 4.556 0.001 0.000 0.358 80 H C 1.059 176.257 175.328 -0.217 0.000 1.151 80 H CA -0.681 55.273 56.048 -0.156 0.000 1.374 80 H CB 1.773 31.504 29.762 -0.051 0.000 1.473 80 H HN 0.291 nan 8.280 nan 0.000 0.574 81 V N 2.270 122.035 119.914 -0.248 0.000 2.392 81 V HA -0.219 3.902 4.120 0.001 0.000 0.249 81 V C 2.234 178.247 176.094 -0.134 0.000 1.059 81 V CA 2.340 64.418 62.300 -0.369 0.000 1.051 81 V CB -0.673 30.631 31.823 -0.864 0.000 0.658 81 V HN 1.066 nan 8.190 nan 0.000 0.455 82 G N -0.725 108.045 108.800 -0.050 0.000 3.026 82 G HA2 -0.051 3.909 3.960 0.001 0.000 0.208 82 G HA3 -0.051 3.909 3.960 0.001 0.000 0.208 82 G C 0.133 175.057 174.900 0.040 0.000 1.169 82 G CA -0.140 44.992 45.100 0.053 0.000 0.788 82 G HN 0.446 nan 8.290 nan 0.000 0.533 83 D N 0.930 121.359 120.400 0.049 0.000 2.359 83 D HA 0.174 4.815 4.640 0.001 0.000 0.250 83 D C 0.948 177.316 176.300 0.114 0.000 1.264 83 D CA 0.075 54.134 54.000 0.097 0.000 0.911 83 D CB 1.225 41.987 40.800 -0.063 0.000 1.056 83 D HN 0.134 nan 8.370 nan 0.000 0.499 84 L N 1.529 122.856 121.223 0.173 0.000 2.872 84 L HA 0.240 4.580 4.340 0.001 0.000 0.245 84 L C 1.594 178.601 176.870 0.228 0.000 1.211 84 L CA -0.381 54.562 54.840 0.172 0.000 1.013 84 L CB -0.185 41.959 42.059 0.142 0.000 1.326 84 L HN 0.526 nan 8.230 nan 0.000 0.525 85 G N 1.254 110.185 108.800 0.220 0.000 2.561 85 G HA2 -0.282 3.679 3.960 0.001 0.000 0.289 85 G HA3 -0.282 3.679 3.960 0.001 0.000 0.289 85 G C -0.053 174.954 174.900 0.178 0.000 1.169 85 G CA -0.156 45.060 45.100 0.193 0.000 0.980 85 G HN 0.363 nan 8.290 nan 0.000 0.550 86 N N -0.059 118.719 118.700 0.131 0.000 2.292 86 N HA 0.614 5.355 4.740 0.001 0.000 0.303 86 N C -0.123 175.391 175.510 0.006 0.000 1.140 86 N CA 0.246 53.345 53.050 0.082 0.000 0.788 86 N CB 2.334 40.858 38.487 0.063 0.000 1.361 86 N HN 1.229 nan 8.380 nan 0.000 0.489 87 V N -1.570 118.295 119.914 -0.080 0.000 2.769 87 V HA 0.727 4.847 4.120 0.001 0.000 0.312 87 V C -0.066 175.967 176.094 -0.101 0.000 1.058 87 V CA -0.440 61.744 62.300 -0.194 0.000 0.952 87 V CB 1.614 33.183 31.823 -0.424 0.000 1.019 87 V HN 0.569 nan 8.190 nan 0.000 0.445 88 T N 3.421 117.921 114.554 -0.089 0.000 2.791 88 T HA 0.743 5.093 4.350 0.001 0.000 0.288 88 T C 0.107 174.774 174.700 -0.054 0.000 0.999 88 T CA 0.111 62.180 62.100 -0.051 0.000 0.952 88 T CB 1.097 69.945 68.868 -0.032 0.000 0.938 88 T HN 1.323 nan 8.240 nan 0.000 0.444 89 A N 3.666 126.460 122.820 -0.043 0.000 2.363 89 A HA 0.580 4.900 4.320 0.001 0.000 0.270 89 A C 0.477 178.046 177.584 -0.025 0.000 1.121 89 A CA -0.779 51.236 52.037 -0.038 0.000 0.800 89 A CB 0.182 19.164 19.000 -0.030 0.000 1.052 89 A HN 0.856 nan 8.150 nan 0.000 0.493 90 D N 1.340 121.725 120.400 -0.024 0.000 2.478 90 D HA 0.117 4.757 4.640 0.001 0.000 0.274 90 D C 1.143 177.436 176.300 -0.012 0.000 1.234 90 D CA -0.163 53.827 54.000 -0.017 0.000 1.069 90 D CB 0.310 41.100 40.800 -0.017 0.000 1.113 90 D HN 0.541 nan 8.370 nan 0.000 0.571 91 K N -0.951 119.443 120.400 -0.009 0.000 2.218 91 K HA -0.179 4.142 4.320 0.001 0.000 0.205 91 K C 0.330 176.926 176.600 -0.007 0.000 1.046 91 K CA 1.457 57.740 56.287 -0.006 0.000 0.933 91 K CB -0.277 32.219 32.500 -0.005 0.000 0.728 91 K HN 0.218 nan 8.250 nan 0.000 0.454 92 D N 0.286 120.681 120.400 -0.009 0.000 2.328 92 D HA 0.073 4.714 4.640 0.001 0.000 0.226 92 D C 0.814 177.108 176.300 -0.010 0.000 1.066 92 D CA 0.872 54.867 54.000 -0.008 0.000 0.861 92 D CB 0.650 41.445 40.800 -0.009 0.000 0.912 92 D HN 0.550 nan 8.370 nan 0.000 0.521 93 G N 0.437 109.230 108.800 -0.012 0.000 2.143 93 G HA2 -0.263 3.697 3.960 0.001 0.000 0.248 93 G HA3 -0.263 3.697 3.960 0.001 0.000 0.248 93 G C 0.233 175.120 174.900 -0.021 0.000 0.991 93 G CA 0.191 45.283 45.100 -0.014 0.000 0.689 93 G HN 0.284 nan 8.290 nan 0.000 0.522 94 V N 0.340 120.239 119.914 -0.024 0.000 2.459 94 V HA 0.816 4.937 4.120 0.001 0.000 0.295 94 V C 0.494 176.562 176.094 -0.044 0.000 1.029 94 V CA -0.224 62.057 62.300 -0.032 0.000 0.874 94 V CB 1.802 33.609 31.823 -0.026 0.000 0.985 94 V HN 1.177 nan 8.190 nan 0.000 0.438 95 A N 3.224 126.005 122.820 -0.065 0.000 2.273 95 A HA 0.623 4.944 4.320 0.001 0.000 0.315 95 A C -0.585 176.942 177.584 -0.097 0.000 1.256 95 A CA -0.609 51.374 52.037 -0.090 0.000 0.851 95 A CB 0.332 19.252 19.000 -0.134 0.000 1.172 95 A HN 0.751 nan 8.150 nan 0.000 0.508 96 D N 2.508 122.865 120.400 -0.072 0.000 2.347 96 D HA 0.338 4.978 4.640 0.001 0.000 0.235 96 D C -0.246 176.013 176.300 -0.068 0.000 1.149 96 D CA 0.258 54.226 54.000 -0.053 0.000 0.850 96 D CB 1.641 42.426 40.800 -0.025 0.000 1.061 96 D HN 0.202 nan 8.370 nan 0.000 0.487 97 V N 1.937 121.802 119.914 -0.082 0.000 2.432 97 V HA 0.380 4.500 4.120 0.001 0.000 0.275 97 V C 0.540 176.649 176.094 0.025 0.000 1.043 97 V CA -0.253 61.991 62.300 -0.094 0.000 0.925 97 V CB 1.501 33.200 31.823 -0.208 0.000 0.985 97 V HN 0.489 nan 8.190 nan 0.000 0.466 98 S N 5.908 121.628 115.700 0.034 0.000 2.423 98 S HA 0.645 5.115 4.470 0.001 0.000 0.213 98 S C -0.953 173.689 174.600 0.070 0.000 1.131 98 S CA -0.411 57.839 58.200 0.083 0.000 1.155 98 S CB -0.044 63.181 63.200 0.041 0.000 1.202 98 S HN 0.549 nan 8.310 nan 0.000 0.441 99 I N 2.121 122.755 120.570 0.108 0.000 3.042 99 I HA 0.605 4.775 4.170 0.001 0.000 0.310 99 I C -0.364 175.829 176.117 0.128 0.000 1.117 99 I CA -0.873 60.492 61.300 0.108 0.000 1.003 99 I CB 2.425 40.507 38.000 0.136 0.000 1.228 99 I HN 0.391 nan 8.210 nan 0.000 0.443 100 E N 1.876 122.142 120.200 0.110 0.000 2.263 100 E HA 0.392 4.742 4.350 0.001 0.000 0.268 100 E C -1.816 174.850 176.600 0.110 0.000 0.884 100 E CA -0.624 55.843 56.400 0.113 0.000 0.766 100 E CB 2.884 32.632 29.700 0.079 0.000 1.196 100 E HN 0.489 nan 8.360 nan 0.000 0.416 101 D N 0.266 120.743 120.400 0.129 0.000 2.575 101 D HA 0.305 4.945 4.640 0.001 0.000 0.236 101 D C -0.158 176.207 176.300 0.107 0.000 1.075 101 D CA -0.377 53.693 54.000 0.117 0.000 0.860 101 D CB 1.741 42.625 40.800 0.139 0.000 1.475 101 D HN 0.184 nan 8.370 nan 0.000 0.474 102 S N 0.792 116.544 115.700 0.087 0.000 2.511 102 S HA 0.069 4.539 4.470 0.001 0.000 0.214 102 S C 1.445 176.104 174.600 0.098 0.000 0.997 102 S CA -0.228 58.020 58.200 0.080 0.000 0.908 102 S CB 0.545 63.780 63.200 0.057 0.000 0.803 102 S HN 0.389 nan 8.310 nan 0.000 0.504 103 V N 2.576 122.556 119.914 0.110 0.000 2.492 103 V HA 0.205 4.326 4.120 0.001 0.000 0.241 103 V C 1.116 177.339 176.094 0.215 0.000 1.041 103 V CA 0.366 62.759 62.300 0.155 0.000 1.057 103 V CB -0.464 31.396 31.823 0.061 0.000 0.711 103 V HN 0.534 nan 8.190 nan 0.000 0.468 104 I N -0.908 119.749 120.570 0.145 0.000 3.060 104 I HA 0.500 4.670 4.170 0.001 0.000 0.285 104 I C 0.161 176.380 176.117 0.170 0.000 1.190 104 I CA 0.493 61.889 61.300 0.159 0.000 1.363 104 I CB 0.837 38.920 38.000 0.138 0.000 1.396 104 I HN 0.164 nan 8.210 nan 0.000 0.607 105 S N 2.567 118.362 115.700 0.157 0.000 2.656 105 S HA 0.544 5.015 4.470 0.001 0.000 0.273 105 S C -0.251 174.385 174.600 0.060 0.000 1.168 105 S CA -0.896 57.372 58.200 0.113 0.000 0.817 105 S CB 1.541 64.808 63.200 0.111 0.000 1.146 105 S HN 0.707 nan 8.310 nan 0.000 0.475 106 L N 2.271 123.518 121.223 0.041 0.000 2.818 106 L HA 0.405 4.745 4.340 0.001 0.000 0.243 106 L C 0.158 177.034 176.870 0.009 0.000 1.185 106 L CA -0.063 54.778 54.840 0.002 0.000 0.988 106 L CB 0.172 42.240 42.059 0.014 0.000 1.292 106 L HN 0.697 nan 8.230 nan 0.000 0.519 107 S N -1.702 114.015 115.700 0.030 0.000 2.567 107 S HA 0.785 5.255 4.470 0.001 0.000 0.270 107 S C -0.132 174.493 174.600 0.041 0.000 1.152 107 S CA -0.097 58.119 58.200 0.026 0.000 0.835 107 S CB 2.084 65.295 63.200 0.019 0.000 1.115 107 S HN 0.362 nan 8.310 nan 0.000 0.459 108 G N 1.855 110.677 108.800 0.037 0.000 2.693 108 G HA2 -0.166 3.794 3.960 0.001 0.000 0.226 108 G HA3 -0.166 3.794 3.960 0.001 0.000 0.226 108 G C -0.014 174.944 174.900 0.096 0.000 1.354 108 G CA 0.536 45.661 45.100 0.042 0.000 0.873 108 G HN 0.838 nan 8.290 nan 0.000 0.562 109 D N -0.387 120.073 120.400 0.100 0.000 2.158 109 D HA -0.070 4.571 4.640 0.001 0.000 0.197 109 D C 1.801 178.327 176.300 0.376 0.000 0.995 109 D CA 1.848 55.967 54.000 0.197 0.000 0.846 109 D CB -0.270 40.630 40.800 0.167 0.000 0.941 109 D HN 0.657 nan 8.370 nan 0.000 0.456 110 H N -0.703 118.433 119.070 0.110 0.000 2.526 110 H HA 0.185 4.741 4.556 0.000 0.000 0.274 110 H C 0.505 176.003 175.328 0.283 0.000 0.999 110 H CA -0.461 55.680 56.048 0.156 0.000 1.157 110 H CB 0.428 30.215 29.762 0.042 0.000 1.407 110 H HN -0.089 nan 8.280 nan 0.000 0.568 111 S N 1.639 117.516 115.700 0.295 0.000 2.537 111 S HA 0.006 4.476 4.470 0.001 0.000 0.286 111 S C 1.405 176.004 174.600 -0.002 0.000 1.299 111 S CA -0.496 57.775 58.200 0.117 0.000 1.067 111 S CB 0.135 63.357 63.200 0.038 0.000 0.864 111 S HN 0.514 nan 8.310 nan 0.000 0.494 112 I N 3.208 123.715 120.570 -0.104 0.000 3.956 112 I HA 0.369 4.540 4.170 0.001 0.000 0.333 112 I C -0.165 175.762 176.117 -0.317 0.000 1.302 112 I CA -0.546 60.582 61.300 -0.286 0.000 1.122 112 I CB 0.017 37.850 38.000 -0.278 0.000 1.013 112 I HN 0.372 nan 8.210 nan 0.000 0.405 113 I N 3.783 124.216 120.570 -0.228 0.000 2.668 113 I HA 0.116 4.286 4.170 0.001 0.000 0.285 113 I C 1.537 177.549 176.117 -0.174 0.000 1.168 113 I CA 1.311 62.499 61.300 -0.186 0.000 1.424 113 I CB -0.187 37.744 38.000 -0.115 0.000 1.377 113 I HN 0.611 nan 8.210 nan 0.000 0.560 114 G N 6.142 114.853 108.800 -0.150 0.000 2.176 114 G HA2 -0.253 3.707 3.960 0.001 0.000 0.253 114 G HA3 -0.253 3.707 3.960 0.001 0.000 0.253 114 G C 0.579 175.397 174.900 -0.137 0.000 0.979 114 G CA -0.132 44.898 45.100 -0.116 0.000 0.641 114 G HN 0.587 nan 8.290 nan 0.000 0.530 115 R N -0.600 119.777 120.500 -0.206 0.000 2.843 115 R HA 0.718 5.059 4.340 0.001 0.000 0.232 115 R C -0.466 175.749 176.300 -0.142 0.000 1.305 115 R CA -0.310 55.657 56.100 -0.222 0.000 1.096 115 R CB 0.776 30.822 30.300 -0.423 0.000 1.455 115 R HN 0.120 nan 8.270 nan 0.000 0.520 116 T N 1.572 116.071 114.554 -0.092 0.000 2.797 116 T HA 0.320 4.670 4.350 0.001 0.000 0.279 116 T C -0.990 173.693 174.700 -0.028 0.000 0.991 116 T CA -0.615 61.458 62.100 -0.046 0.000 0.979 116 T CB 1.214 70.072 68.868 -0.017 0.000 0.943 116 T HN 0.148 nan 8.240 nan 0.000 0.444 117 L N 5.003 126.204 121.223 -0.036 0.000 2.292 117 L HA 0.710 5.051 4.340 0.001 0.000 0.284 117 L C -0.961 175.872 176.870 -0.061 0.000 1.065 117 L CA -0.161 54.650 54.840 -0.047 0.000 0.806 117 L CB 0.782 42.856 42.059 0.024 0.000 1.175 117 L HN 0.445 nan 8.230 nan 0.000 0.431 118 V N 5.328 125.188 119.914 -0.089 0.000 2.735 118 V HA 0.562 4.682 4.120 0.001 0.000 0.310 118 V C -0.781 175.274 176.094 -0.065 0.000 1.061 118 V CA -0.819 61.389 62.300 -0.152 0.000 0.913 118 V CB 2.036 33.620 31.823 -0.399 0.000 1.005 118 V HN 0.553 nan 8.190 nan 0.000 0.428 119 V N 4.115 123.994 119.914 -0.059 0.000 2.448 119 V HA 0.574 4.694 4.120 0.001 0.000 0.295 119 V C -0.392 175.643 176.094 -0.100 0.000 1.025 119 V CA -0.230 62.109 62.300 0.066 0.000 0.859 119 V CB 1.321 33.216 31.823 0.121 0.000 0.988 119 V HN 0.929 nan 8.190 nan 0.000 0.431 120 H N 3.569 122.689 119.070 0.084 0.000 2.499 120 H HA 0.289 4.846 4.556 0.000 0.000 0.352 120 H C 0.740 176.105 175.328 0.063 0.000 1.237 120 H CA 0.198 56.298 56.048 0.087 0.000 1.343 120 H CB 1.817 31.663 29.762 0.141 0.000 1.578 120 H HN 0.835 nan 8.280 nan 0.000 0.577 121 E N 0.582 120.910 120.200 0.213 0.000 2.072 121 E HA -0.104 4.246 4.350 0.001 0.000 0.191 121 E C -0.177 176.489 176.600 0.110 0.000 0.985 121 E CA 1.074 57.548 56.400 0.125 0.000 0.801 121 E CB 0.354 30.120 29.700 0.111 0.000 0.750 121 E HN 0.303 nan 8.360 nan 0.000 0.452 122 K N -0.375 120.103 120.400 0.130 0.000 2.313 122 K HA 0.513 4.833 4.320 0.001 0.000 0.235 122 K C -0.590 176.068 176.600 0.096 0.000 1.035 122 K CA -0.503 55.838 56.287 0.090 0.000 0.868 122 K CB 1.308 33.848 32.500 0.067 0.000 1.232 122 K HN 0.092 nan 8.250 nan 0.000 0.459 123 A N 0.819 123.683 122.820 0.073 0.000 2.386 123 A HA 0.082 4.402 4.320 0.001 0.000 0.248 123 A C -0.164 177.474 177.584 0.090 0.000 1.082 123 A CA 0.054 52.137 52.037 0.077 0.000 0.789 123 A CB -0.002 19.033 19.000 0.059 0.000 1.025 123 A HN 0.594 nan 8.150 nan 0.000 0.490 124 D N 0.880 121.356 120.400 0.127 0.000 2.280 124 D HA 0.195 4.835 4.640 0.001 0.000 0.243 124 D C 0.103 176.497 176.300 0.156 0.000 1.129 124 D CA -0.318 53.794 54.000 0.187 0.000 0.848 124 D CB 1.067 42.064 40.800 0.330 0.000 1.107 124 D HN 0.501 nan 8.370 nan 0.000 0.471 125 D N 3.895 124.372 120.400 0.129 0.000 2.324 125 D HA -0.053 4.587 4.640 0.001 0.000 0.235 125 D C 1.179 177.549 176.300 0.118 0.000 1.095 125 D CA -0.135 53.925 54.000 0.099 0.000 0.871 125 D CB -0.579 40.258 40.800 0.063 0.000 0.906 125 D HN 0.561 nan 8.370 nan 0.000 0.522 126 L N -1.375 119.961 121.223 0.188 0.000 4.179 126 L HA -0.245 4.095 4.340 0.001 0.000 0.418 126 L C 1.320 178.242 176.870 0.086 0.000 1.168 126 L CA 0.243 55.158 54.840 0.125 0.000 0.972 126 L CB -2.217 39.875 42.059 0.055 0.000 2.005 126 L HN 0.434 nan 8.230 nan 0.000 0.935 127 G N -0.916 108.012 108.800 0.212 0.000 2.160 127 G HA2 -0.307 3.654 3.960 0.001 0.000 0.251 127 G HA3 -0.307 3.654 3.960 0.001 0.000 0.251 127 G C 0.652 175.579 174.900 0.047 0.000 1.008 127 G CA 0.648 45.834 45.100 0.144 0.000 0.724 127 G HN 0.330 nan 8.290 nan 0.000 0.514 128 K N 0.416 120.841 120.400 0.041 0.000 2.372 128 K HA 0.292 4.613 4.320 0.001 0.000 0.200 128 K C 1.457 178.068 176.600 0.019 0.000 1.022 128 K CA 0.331 56.630 56.287 0.020 0.000 1.125 128 K CB 0.404 32.914 32.500 0.016 0.000 0.855 128 K HN 0.526 nan 8.250 nan 0.000 0.524 129 G N 0.012 108.826 108.800 0.023 0.000 2.503 129 G HA2 0.311 4.271 3.960 0.001 0.000 0.257 129 G HA3 0.311 4.271 3.960 0.001 0.000 0.257 129 G C 0.461 175.366 174.900 0.008 0.000 1.214 129 G CA -0.475 44.634 45.100 0.015 0.000 0.839 129 G HN 0.164 nan 8.290 nan 0.000 0.559 130 G N 0.187 108.990 108.800 0.005 0.000 3.455 130 G HA2 0.399 4.359 3.960 0.001 0.000 0.250 130 G HA3 0.399 4.359 3.960 0.001 0.000 0.250 130 G C 0.098 174.998 174.900 -0.000 0.000 1.071 130 G CA -0.380 44.721 45.100 0.002 0.000 1.812 130 G HN 0.922 nan 8.290 nan 0.000 0.643 131 N N -2.499 116.200 118.700 -0.002 0.000 2.710 131 N HA 0.165 4.906 4.740 0.001 0.000 0.257 131 N C 0.402 175.906 175.510 -0.010 0.000 1.327 131 N CA -0.916 52.130 53.050 -0.006 0.000 0.861 131 N CB 1.252 39.735 38.487 -0.007 0.000 1.532 131 N HN -0.047 nan 8.380 nan 0.000 0.499 132 E N -0.198 119.995 120.200 -0.012 0.000 2.150 132 E HA -0.246 4.105 4.350 0.001 0.000 0.193 132 E C 0.959 177.542 176.600 -0.027 0.000 0.985 132 E CA 1.172 57.562 56.400 -0.016 0.000 0.814 132 E CB 0.120 29.811 29.700 -0.015 0.000 0.752 132 E HN 0.662 nan 8.360 nan 0.000 0.466 133 E N 0.251 120.431 120.200 -0.033 0.000 2.153 133 E HA -0.169 4.181 4.350 0.001 0.000 0.194 133 E C 1.882 178.436 176.600 -0.077 0.000 0.988 133 E CA 1.238 57.604 56.400 -0.057 0.000 0.811 133 E CB -0.356 29.315 29.700 -0.049 0.000 0.746 133 E HN 0.165 nan 8.360 nan 0.000 0.466 134 S N -0.953 114.721 115.700 -0.044 0.000 2.382 134 S HA -0.170 4.301 4.470 0.001 0.000 0.228 134 S C 1.974 176.570 174.600 -0.008 0.000 1.027 134 S CA 1.992 60.175 58.200 -0.027 0.000 0.991 134 S CB -0.717 62.487 63.200 0.007 0.000 0.823 134 S HN 0.585 nan 8.310 nan 0.000 0.469 135 T N -1.657 112.893 114.554 -0.006 0.000 3.160 135 T HA 0.197 4.548 4.350 0.001 0.000 0.257 135 T C 1.321 176.031 174.700 0.018 0.000 1.147 135 T CA 0.482 62.590 62.100 0.014 0.000 1.064 135 T CB -0.095 68.772 68.868 -0.003 0.000 0.949 135 T HN 0.451 nan 8.240 nan 0.000 0.526 136 K N 0.575 120.941 120.400 -0.057 0.000 2.362 136 K HA 0.128 4.449 4.320 0.001 0.000 0.203 136 K C 2.052 178.431 176.600 -0.368 0.000 1.198 136 K CA 1.047 57.280 56.287 -0.090 0.000 0.908 136 K CB 0.505 32.934 32.500 -0.117 0.000 1.236 136 K HN 0.443 nan 8.250 nan 0.000 0.487 137 T N -3.158 111.091 114.554 -0.507 0.000 3.058 137 T HA 0.231 4.582 4.350 0.001 0.000 0.278 137 T C 1.238 175.493 174.700 -0.741 0.000 0.974 137 T CA 0.444 62.107 62.100 -0.728 0.000 0.893 137 T CB 1.007 69.635 68.868 -0.400 0.000 1.138 137 T HN 0.315 nan 8.240 nan 0.000 0.529 138 G N 2.639 111.048 108.800 -0.651 0.000 2.166 138 G HA2 -0.354 3.607 3.960 0.001 0.000 0.260 138 G HA3 -0.354 3.607 3.960 0.001 0.000 0.260 138 G C 0.470 175.310 174.900 -0.099 0.000 0.986 138 G CA 0.198 45.148 45.100 -0.251 0.000 0.683 138 G HN 0.659 nan 8.290 nan 0.000 0.527 139 N N -2.242 116.376 118.700 -0.136 0.000 2.741 139 N HA -0.264 4.476 4.740 0.001 0.000 0.250 139 N C 1.462 176.946 175.510 -0.044 0.000 1.115 139 N CA 1.537 54.547 53.050 -0.068 0.000 0.724 139 N CB -1.391 37.081 38.487 -0.025 0.000 1.090 139 N HN 1.570 nan 8.380 nan 0.000 0.558 140 A N 0.010 122.775 122.820 -0.092 0.000 2.216 140 A HA 0.372 4.692 4.320 0.001 0.000 0.214 140 A C 1.633 179.217 177.584 -0.000 0.000 1.160 140 A CA 1.919 53.910 52.037 -0.076 0.000 0.725 140 A CB -0.337 18.518 19.000 -0.241 0.000 0.784 140 A HN 1.235 nan 8.150 nan 0.000 0.472 141 G N -0.512 108.296 108.800 0.014 0.000 2.562 141 G HA2 -0.138 3.822 3.960 0.001 0.000 0.250 141 G HA3 -0.138 3.822 3.960 0.001 0.000 0.250 141 G C 0.440 175.483 174.900 0.239 0.000 1.269 141 G CA 0.543 45.705 45.100 0.103 0.000 0.919 141 G HN 1.793 nan 8.290 nan 0.000 0.574 142 S N -0.160 115.654 115.700 0.191 0.000 2.587 142 S HA 0.518 4.989 4.470 0.001 0.000 0.260 142 S C 0.468 175.185 174.600 0.196 0.000 1.353 142 S CA 0.579 58.883 58.200 0.174 0.000 0.995 142 S CB 0.783 64.038 63.200 0.090 0.000 0.912 142 S HN 0.842 nan 8.310 nan 0.000 0.568 143 R N 1.275 121.804 120.500 0.048 0.000 2.229 143 R HA 0.386 4.726 4.340 0.001 0.000 0.332 143 R C 0.528 176.784 176.300 -0.075 0.000 0.989 143 R CA -0.413 55.610 56.100 -0.129 0.000 0.842 143 R CB 0.599 30.788 30.300 -0.185 0.000 1.119 143 R HN 0.623 nan 8.270 nan 0.000 0.456 144 L N 1.310 122.490 121.223 -0.072 0.000 2.127 144 L HA 0.202 4.543 4.340 0.001 0.000 0.203 144 L C 0.855 177.700 176.870 -0.041 0.000 1.080 144 L CA 0.684 55.504 54.840 -0.032 0.000 0.768 144 L CB -0.011 42.043 42.059 -0.009 0.000 0.924 144 L HN 0.643 nan 8.230 nan 0.000 0.444 145 A N -1.053 121.730 122.820 -0.061 0.000 2.612 145 A HA 0.623 4.943 4.320 0.001 0.000 0.293 145 A C -1.176 176.369 177.584 -0.065 0.000 1.075 145 A CA -0.529 51.480 52.037 -0.047 0.000 0.680 145 A CB 1.363 20.351 19.000 -0.020 0.000 1.279 145 A HN 0.272 nan 8.150 nan 0.000 0.411 146 c N -1.030 117.539 118.600 -0.051 0.000 3.321 146 c HA 1.041 5.611 4.570 0.001 0.000 0.329 146 c C -0.007 174.067 174.090 -0.027 0.000 1.394 146 c CA -0.097 56.199 56.329 -0.056 0.000 1.291 146 c CB 1.208 43.656 42.510 -0.104 0.000 1.606 146 c HN 2.448 nan 8.230 nan 0.000 0.463 147 G N 0.192 108.981 108.800 -0.018 0.000 2.755 147 G HA2 0.601 4.562 3.960 0.001 0.000 0.297 147 G HA3 0.601 4.562 3.960 0.001 0.000 0.297 147 G C -1.442 173.451 174.900 -0.012 0.000 1.441 147 G CA -0.470 44.625 45.100 -0.007 0.000 0.964 147 G HN 1.279 nan 8.290 nan 0.000 0.540 148 V N 2.068 121.971 119.914 -0.018 0.000 2.637 148 V HA 0.211 4.331 4.120 0.001 0.000 0.296 148 V C 0.679 176.749 176.094 -0.040 0.000 1.046 148 V CA -0.099 62.181 62.300 -0.034 0.000 1.066 148 V CB 1.109 32.913 31.823 -0.031 0.000 0.968 148 V HN 0.543 nan 8.190 nan 0.000 0.483 149 I N 4.512 125.031 120.570 -0.085 0.000 2.379 149 I HA 0.442 4.612 4.170 0.001 0.000 0.290 149 I C 0.944 176.996 176.117 -0.108 0.000 1.063 149 I CA 0.554 61.781 61.300 -0.122 0.000 1.351 149 I CB 0.604 38.427 38.000 -0.295 0.000 1.410 149 I HN 0.745 nan 8.210 nan 0.000 0.505 150 G N 6.470 115.235 108.800 -0.059 0.000 2.511 150 G HA2 0.678 4.639 3.960 0.001 0.000 0.318 150 G HA3 0.678 4.639 3.960 0.001 0.000 0.318 150 G C -0.460 174.421 174.900 -0.032 0.000 1.210 150 G CA -0.854 44.219 45.100 -0.045 0.000 0.969 150 G HN 0.463 nan 8.290 nan 0.000 0.484 151 I N 1.075 121.629 120.570 -0.026 0.000 2.533 151 I HA 0.213 4.384 4.170 0.001 0.000 0.284 151 I C 1.229 177.350 176.117 0.006 0.000 1.109 151 I CA 0.052 61.346 61.300 -0.010 0.000 1.412 151 I CB 1.603 39.598 38.000 -0.009 0.000 1.396 151 I HN 0.563 nan 8.210 nan 0.000 0.543 152 A N 5.675 128.507 122.820 0.020 0.000 2.419 152 A HA 0.255 4.576 4.320 0.001 0.000 0.233 152 A C 0.384 177.989 177.584 0.035 0.000 1.217 152 A CA 0.175 52.228 52.037 0.026 0.000 0.944 152 A CB 0.491 19.509 19.000 0.031 0.000 1.025 152 A HN 0.806 nan 8.150 nan 0.000 0.524 153 Q N 0.000 119.822 119.800 0.037 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 153 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 153 Q CB 0.000 28.771 28.738 0.055 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481