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 3he1_1_D DATA FIRST_RESID 4 DATA SEQUENCE PAYXSITGTK QGLITAGAFT EDSVGNTYQE GHEDQVXVQG FNHEVIIXXX DATA SEQUENCE XXXXXXXGQR VHKPVVITKV FDKASPLLLA ALTSGERLTK VEIQWYRTSA DATA SEQUENCE AGTQEHYYTT VLEDAIIVDI KDYXXXXXXX XXXXXTHLED VHFTYRKITW DATA SEQUENCE THEVSGTSGS DDWR 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.196 177.300 -0.174 0.000 1.155 4 P CA 0.000 63.011 63.100 -0.148 0.000 0.800 4 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 5 A N -0.035 122.448 122.820 -0.561 0.000 2.547 5 A HA 0.770 5.090 4.320 -0.001 0.000 0.297 5 A C -1.653 175.384 177.584 -0.911 0.000 1.056 5 A CA -0.513 51.160 52.037 -0.607 0.000 0.688 5 A CB 1.492 20.014 19.000 -0.797 0.000 1.282 5 A HN -0.056 nan 8.150 nan 0.000 0.400 9 I N 1.961 122.527 120.570 -0.007 0.000 2.500 9 I HA 0.418 4.588 4.170 -0.001 0.000 0.286 9 I C -0.782 175.339 176.117 0.007 0.000 1.063 9 I CA -0.482 60.814 61.300 -0.008 0.000 1.062 9 I CB 2.547 40.574 38.000 0.044 0.000 1.223 9 I HN 0.744 nan 8.210 nan 0.000 0.435 10 T N 4.305 118.855 114.554 -0.006 0.000 2.756 10 T HA 0.531 4.881 4.350 -0.001 0.000 0.290 10 T C 0.356 175.060 174.700 0.007 0.000 0.985 10 T CA -0.626 61.474 62.100 0.001 0.000 0.955 10 T CB 1.498 70.361 68.868 -0.008 0.000 0.930 10 T HN 0.727 nan 8.240 nan 0.000 0.451 11 G N 1.190 109.999 108.800 0.016 0.000 2.462 11 G HA2 0.442 4.401 3.960 -0.001 0.000 0.319 11 G HA3 0.442 4.401 3.960 -0.001 0.000 0.319 11 G C 1.098 176.004 174.900 0.010 0.000 1.171 11 G CA -0.595 44.516 45.100 0.019 0.000 0.920 11 G HN 0.690 nan 8.290 nan 0.000 0.499 12 T N -1.946 112.614 114.554 0.009 0.000 2.995 12 T HA -0.012 4.338 4.350 -0.001 0.000 0.269 12 T C 1.761 176.463 174.700 0.003 0.000 1.091 12 T CA 1.293 63.395 62.100 0.004 0.000 1.128 12 T CB 0.083 68.951 68.868 0.002 0.000 0.891 12 T HN 0.474 nan 8.240 nan 0.000 0.492 13 K N 0.862 121.265 120.400 0.005 0.000 2.172 13 K HA 0.113 4.433 4.320 -0.001 0.000 0.203 13 K C 2.211 178.814 176.600 0.005 0.000 1.040 13 K CA 0.351 56.640 56.287 0.004 0.000 0.974 13 K CB 0.125 32.627 32.500 0.003 0.000 0.857 13 K HN 0.348 nan 8.250 nan 0.000 0.464 14 Q N 0.308 120.112 119.800 0.008 0.000 2.425 14 Q HA 0.138 4.478 4.340 -0.001 0.000 0.204 14 Q C 0.805 176.810 176.000 0.009 0.000 0.933 14 Q CA 0.332 56.140 55.803 0.008 0.000 0.939 14 Q CB 0.636 29.380 28.738 0.011 0.000 1.044 14 Q HN 0.521 nan 8.270 nan 0.000 0.513 15 G N 1.894 110.699 108.800 0.008 0.000 2.539 15 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.256 15 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.256 15 G C -0.440 174.467 174.900 0.011 0.000 1.233 15 G CA -0.263 44.841 45.100 0.007 0.000 0.936 15 G HN 0.278 nan 8.290 nan 0.000 0.571 16 L N 2.180 123.409 121.223 0.011 0.000 2.574 16 L HA 0.375 4.714 4.340 -0.001 0.000 0.281 16 L C 1.908 178.791 176.870 0.022 0.000 1.212 16 L CA 0.628 55.477 54.840 0.014 0.000 1.082 16 L CB -0.823 41.244 42.059 0.013 0.000 1.362 16 L HN 0.483 nan 8.230 nan 0.000 0.451 17 I N 1.624 122.210 120.570 0.027 0.000 2.423 17 I HA -0.262 3.908 4.170 -0.001 0.000 0.254 17 I C 1.571 177.713 176.117 0.041 0.000 1.151 17 I CA 1.694 63.014 61.300 0.034 0.000 1.421 17 I CB -0.473 37.554 38.000 0.045 0.000 1.079 17 I HN 0.772 nan 8.210 nan 0.000 0.431 18 T N -1.340 113.241 114.554 0.044 0.000 3.206 18 T HA 0.479 4.829 4.350 -0.001 0.000 0.253 18 T C 0.650 175.386 174.700 0.060 0.000 1.042 18 T CA -0.286 61.848 62.100 0.058 0.000 0.931 18 T CB -0.284 68.620 68.868 0.059 0.000 1.029 18 T HN 0.208 nan 8.240 nan 0.000 0.564 19 A N 0.866 123.713 122.820 0.044 0.000 2.524 19 A HA 0.525 4.845 4.320 -0.001 0.000 0.250 19 A C 1.684 179.296 177.584 0.047 0.000 1.078 19 A CA 0.177 52.238 52.037 0.039 0.000 0.761 19 A CB -1.087 17.928 19.000 0.025 0.000 1.012 19 A HN 1.468 nan 8.150 nan 0.000 0.500 20 G N 0.992 109.823 108.800 0.052 0.000 2.258 20 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.274 20 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.274 20 G C 0.848 175.796 174.900 0.079 0.000 1.021 20 G CA 0.843 45.974 45.100 0.051 0.000 0.798 20 G HN 2.025 nan 8.290 nan 0.000 0.507 21 A N -1.196 121.698 122.820 0.124 0.000 2.195 21 A HA 0.599 4.919 4.320 -0.001 0.000 0.210 21 A C 0.787 178.547 177.584 0.292 0.000 1.165 21 A CA 0.817 52.951 52.037 0.161 0.000 0.806 21 A CB 0.225 19.308 19.000 0.137 0.000 0.847 21 A HN 1.004 nan 8.150 nan 0.000 0.482 22 F N 1.927 121.942 119.950 0.109 0.000 2.449 22 F HA 0.401 4.927 4.527 -0.001 0.000 0.329 22 F C 0.316 176.271 175.800 0.257 0.000 1.245 22 F CA -0.466 57.638 58.000 0.174 0.000 1.193 22 F CB 0.464 39.571 39.000 0.179 0.000 1.425 22 F HN 0.106 nan 8.300 nan 0.000 0.544 23 T N -1.999 112.570 114.554 0.026 0.000 2.838 23 T HA 0.382 4.732 4.350 -0.001 0.000 0.292 23 T C 0.944 175.417 174.700 -0.380 0.000 1.113 23 T CA -0.658 61.300 62.100 -0.237 0.000 1.008 23 T CB 1.793 70.553 68.868 -0.181 0.000 1.259 23 T HN 0.238 nan 8.240 nan 0.000 0.520 24 E N 0.271 120.056 120.200 -0.692 0.000 2.058 24 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 24 E C 1.352 177.840 176.600 -0.186 0.000 0.997 24 E CA 1.512 57.666 56.400 -0.410 0.000 0.801 24 E CB -0.125 29.325 29.700 -0.417 0.000 0.746 24 E HN 0.598 nan 8.360 nan 0.000 0.450 25 D N -0.156 120.146 120.400 -0.163 0.000 2.123 25 D HA -0.136 4.504 4.640 -0.001 0.000 0.196 25 D C 2.003 178.284 176.300 -0.031 0.000 0.992 25 D CA 0.975 54.928 54.000 -0.079 0.000 0.833 25 D CB -0.297 40.463 40.800 -0.067 0.000 0.954 25 D HN -0.024 nan 8.370 nan 0.000 0.455 26 S N -0.548 115.139 115.700 -0.021 0.000 2.345 26 S HA -0.077 4.393 4.470 -0.001 0.000 0.219 26 S C 1.617 176.261 174.600 0.074 0.000 1.031 26 S CA 1.348 59.574 58.200 0.044 0.000 0.984 26 S CB 0.148 63.399 63.200 0.084 0.000 0.874 26 S HN 0.144 nan 8.310 nan 0.000 0.451 27 V N -1.679 118.272 119.914 0.062 0.000 3.159 27 V HA 0.651 4.771 4.120 -0.001 0.000 0.333 27 V C 1.107 177.233 176.094 0.052 0.000 1.424 27 V CA 0.044 62.402 62.300 0.096 0.000 1.125 27 V CB -0.725 31.208 31.823 0.183 0.000 1.075 27 V HN 0.585 nan 8.190 nan 0.000 0.482 28 G N 2.186 110.996 108.800 0.016 0.000 2.591 28 G HA2 -0.462 3.498 3.960 -0.001 0.000 0.298 28 G HA3 -0.462 3.498 3.960 -0.001 0.000 0.298 28 G C 0.897 175.807 174.900 0.017 0.000 1.195 28 G CA 0.991 46.096 45.100 0.008 0.000 0.989 28 G HN 0.572 nan 8.290 nan 0.000 0.551 29 N N 0.070 118.783 118.700 0.022 0.000 2.494 29 N HA -0.032 4.708 4.740 -0.001 0.000 0.182 29 N C 1.996 177.530 175.510 0.039 0.000 1.076 29 N CA 1.222 54.290 53.050 0.029 0.000 0.908 29 N CB -0.105 38.391 38.487 0.016 0.000 0.967 29 N HN 0.509 nan 8.380 nan 0.000 0.449 30 T N 0.004 114.587 114.554 0.047 0.000 3.051 30 T HA -0.145 4.205 4.350 -0.001 0.000 0.269 30 T C 0.308 175.019 174.700 0.018 0.000 1.127 30 T CA 0.325 62.469 62.100 0.074 0.000 1.107 30 T CB -0.369 68.579 68.868 0.133 0.000 0.898 30 T HN 0.280 nan 8.240 nan 0.000 0.517 31 Y N 2.874 123.045 120.300 -0.215 0.000 2.712 31 Y HA 0.162 4.711 4.550 -0.000 0.000 0.333 31 Y C 0.252 175.950 175.900 -0.336 0.000 1.225 31 Y CA -0.365 57.444 58.100 -0.484 0.000 1.499 31 Y CB 0.195 38.447 38.460 -0.347 0.000 1.288 31 Y HN 0.057 nan 8.280 nan 0.000 0.575 32 Q N 5.546 124.650 119.800 -1.160 0.000 2.285 32 Q HA 0.188 4.528 4.340 -0.001 0.000 0.269 32 Q C -1.056 174.381 176.000 -0.938 0.000 1.030 32 Q CA -0.962 54.374 55.803 -0.778 0.000 0.788 32 Q CB 1.842 30.539 28.738 -0.069 0.000 1.266 32 Q HN 0.834 nan 8.270 nan 0.000 0.438 33 E N 0.530 120.203 120.200 -0.879 0.000 2.408 33 E HA 0.395 4.744 4.350 -0.001 0.000 0.259 33 E C 0.584 177.033 176.600 -0.252 0.000 1.110 33 E CA 0.419 56.555 56.400 -0.441 0.000 0.929 33 E CB 0.530 30.120 29.700 -0.184 0.000 0.971 33 E HN 0.808 nan 8.360 nan 0.000 0.438 34 G N 1.547 110.208 108.800 -0.233 0.000 2.211 34 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.201 34 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.201 34 G C 0.156 174.534 174.900 -0.870 0.000 0.997 34 G CA 0.070 44.874 45.100 -0.494 0.000 0.652 34 G HN 0.680 nan 8.290 nan 0.000 0.500 35 H N -0.032 118.952 119.070 -0.144 0.000 2.924 35 H HA 0.304 4.860 4.556 -0.001 0.000 0.229 35 H C 1.251 176.603 175.328 0.039 0.000 1.345 35 H CA 0.090 56.004 56.048 -0.224 0.000 1.044 35 H CB 0.678 29.933 29.762 -0.845 0.000 2.221 35 H HN 0.337 nan 8.280 nan 0.000 0.574 36 E N 0.699 120.973 120.200 0.124 0.000 2.118 36 E HA -0.121 4.229 4.350 -0.001 0.000 0.195 36 E C 0.645 177.337 176.600 0.154 0.000 0.992 36 E CA 1.187 57.689 56.400 0.170 0.000 0.804 36 E CB 0.212 29.968 29.700 0.093 0.000 0.741 36 E HN 0.312 nan 8.360 nan 0.000 0.458 37 D N 0.154 120.613 120.400 0.098 0.000 2.460 37 D HA 0.090 4.729 4.640 -0.001 0.000 0.229 37 D C -0.494 175.855 176.300 0.081 0.000 1.170 37 D CA 0.151 54.197 54.000 0.078 0.000 0.827 37 D CB 0.146 40.972 40.800 0.043 0.000 0.973 37 D HN 0.215 nan 8.370 nan 0.000 0.496 38 Q N -0.042 119.827 119.800 0.115 0.000 2.372 38 Q HA 0.477 4.817 4.340 -0.001 0.000 0.273 38 Q C -0.008 176.060 176.000 0.114 0.000 1.078 38 Q CA -0.999 54.860 55.803 0.093 0.000 0.806 38 Q CB 2.925 31.709 28.738 0.076 0.000 1.332 38 Q HN -0.024 nan 8.270 nan 0.000 0.435 42 Q N 1.652 121.373 119.800 -0.130 0.000 2.112 42 Q HA 0.608 4.948 4.340 -0.001 0.000 0.222 42 Q C 0.123 176.128 176.000 0.008 0.000 0.798 42 Q CA 0.773 56.526 55.803 -0.083 0.000 1.060 42 Q CB 1.586 30.279 28.738 -0.074 0.000 1.184 42 Q HN 1.149 nan 8.270 nan 0.000 0.475 43 G N -0.172 108.657 108.800 0.048 0.000 2.755 43 G HA2 0.531 4.490 3.960 -0.001 0.000 0.297 43 G HA3 0.531 4.490 3.960 -0.001 0.000 0.297 43 G C -2.176 172.862 174.900 0.229 0.000 1.441 43 G CA -0.518 44.660 45.100 0.131 0.000 0.964 43 G HN 0.050 nan 8.290 nan 0.000 0.540 44 F N 1.452 121.462 119.950 0.101 0.000 2.628 44 F HA 0.698 5.225 4.527 -0.001 0.000 0.309 44 F C -1.443 174.464 175.800 0.179 0.000 1.108 44 F CA -0.898 57.198 58.000 0.159 0.000 0.971 44 F CB 2.296 41.465 39.000 0.281 0.000 1.279 44 F HN 0.423 nan 8.300 nan 0.000 0.441 45 N N 3.955 122.295 118.700 -0.600 0.000 2.406 45 N HA 0.246 4.986 4.740 -0.001 0.000 0.283 45 N C -2.139 173.093 175.510 -0.465 0.000 1.074 45 N CA -0.569 52.264 53.050 -0.362 0.000 0.916 45 N CB 2.305 40.703 38.487 -0.148 0.000 1.639 45 N HN 0.851 nan 8.380 nan 0.000 0.485 46 H N 0.862 119.756 119.070 -0.293 0.000 3.064 46 H HA 0.289 4.845 4.556 -0.001 0.000 0.352 46 H C -1.831 173.530 175.328 0.054 0.000 1.260 46 H CA -0.297 55.703 56.048 -0.080 0.000 1.160 46 H CB 2.671 32.468 29.762 0.058 0.000 1.879 46 H HN 0.615 nan 8.280 nan 0.000 0.544 47 E N 3.319 123.116 120.200 -0.671 0.000 2.352 47 E HA 0.416 4.765 4.350 -0.001 0.000 0.280 47 E C -1.915 174.370 176.600 -0.527 0.000 0.930 47 E CA -0.698 55.426 56.400 -0.461 0.000 0.765 47 E CB 2.884 32.464 29.700 -0.201 0.000 1.219 47 E HN 0.288 nan 8.360 nan 0.000 0.434 48 V N 4.731 124.421 119.914 -0.373 0.000 2.656 48 V HA 0.637 4.756 4.120 -0.001 0.000 0.307 48 V C -0.335 175.637 176.094 -0.202 0.000 1.051 48 V CA -0.770 61.338 62.300 -0.320 0.000 0.893 48 V CB 1.793 33.413 31.823 -0.337 0.000 0.999 48 V HN 0.685 nan 8.190 nan 0.000 0.426 49 I N 4.130 124.604 120.570 -0.161 0.000 2.656 49 I HA 0.526 4.695 4.170 -0.001 0.000 0.292 49 I C -0.706 175.365 176.117 -0.077 0.000 1.144 49 I CA -0.582 60.655 61.300 -0.106 0.000 1.038 49 I CB 1.493 39.440 38.000 -0.089 0.000 1.244 49 I HN 0.420 nan 8.210 nan 0.000 0.420 62 Q N 1.574 121.379 119.800 0.009 0.000 2.259 62 Q HA 0.317 4.656 4.340 -0.001 0.000 0.246 62 Q C 0.697 176.703 176.000 0.010 0.000 0.920 62 Q CA -0.799 55.013 55.803 0.015 0.000 0.895 62 Q CB 2.084 30.836 28.738 0.022 0.000 1.220 62 Q HN 0.811 nan 8.270 nan 0.000 0.439 63 R N 0.650 121.163 120.500 0.021 0.000 2.758 63 R HA 0.122 4.462 4.340 -0.001 0.000 0.263 63 R C -0.451 175.859 176.300 0.016 0.000 1.010 63 R CA 0.021 56.129 56.100 0.014 0.000 1.114 63 R CB -0.462 29.860 30.300 0.037 0.000 0.985 63 R HN 0.342 nan 8.270 nan 0.000 0.439 64 V N -0.766 119.132 119.914 -0.028 0.000 2.789 64 V HA 0.538 4.658 4.120 -0.001 0.000 0.311 64 V C -0.322 175.682 176.094 -0.151 0.000 1.073 64 V CA -0.953 61.295 62.300 -0.087 0.000 0.921 64 V CB 1.918 33.679 31.823 -0.103 0.000 1.009 64 V HN 0.868 nan 8.190 nan 0.000 0.426 65 H N 2.398 121.063 119.070 -0.676 0.000 2.483 65 H HA 0.588 5.144 4.556 -0.001 0.000 0.338 65 H C -0.675 174.237 175.328 -0.694 0.000 1.152 65 H CA -0.958 54.652 56.048 -0.730 0.000 1.264 65 H CB 1.978 31.116 29.762 -1.039 0.000 1.510 65 H HN 0.524 nan 8.280 nan 0.000 0.530 66 K N 1.723 122.029 120.400 -0.156 0.000 2.211 66 K HA 0.368 4.688 4.320 -0.001 0.000 0.237 66 K C -2.478 174.404 176.600 0.470 0.000 1.002 66 K CA -2.471 53.869 56.287 0.090 0.000 0.885 66 K CB 0.951 33.476 32.500 0.041 0.000 1.136 66 K HN 0.399 nan 8.250 nan 0.000 0.448 67 P HA 0.118 nan 4.420 nan 0.000 0.272 67 P C -0.455 177.170 177.300 0.541 0.000 1.223 67 P CA -0.455 63.005 63.100 0.600 0.000 0.784 67 P CB 0.514 32.465 31.700 0.419 0.000 0.923 68 V N 3.700 123.938 119.914 0.540 0.000 2.488 68 V HA 0.098 4.218 4.120 -0.001 0.000 0.277 68 V C 0.316 176.483 176.094 0.121 0.000 1.046 68 V CA -0.022 62.429 62.300 0.251 0.000 0.986 68 V CB 1.042 32.972 31.823 0.177 0.000 0.989 68 V HN 0.222 nan 8.190 nan 0.000 0.475 69 V N 6.976 126.786 119.914 -0.173 0.000 2.483 69 V HA 0.590 4.710 4.120 -0.001 0.000 0.295 69 V C -0.229 175.783 176.094 -0.138 0.000 1.035 69 V CA -0.562 61.577 62.300 -0.269 0.000 0.896 69 V CB 1.562 33.094 31.823 -0.486 0.000 0.986 69 V HN 0.815 nan 8.190 nan 0.000 0.447 70 I N 1.550 122.149 120.570 0.048 0.000 2.785 70 I HA 0.824 4.993 4.170 -0.001 0.000 0.302 70 I C -0.249 175.941 176.117 0.122 0.000 1.069 70 I CA -0.389 61.006 61.300 0.158 0.000 1.045 70 I CB 2.417 40.584 38.000 0.279 0.000 1.236 70 I HN 0.434 nan 8.210 nan 0.000 0.429 71 T N 4.673 119.297 114.554 0.117 0.000 2.792 71 T HA 0.642 4.991 4.350 -0.001 0.000 0.280 71 T C -0.502 174.235 174.700 0.061 0.000 0.990 71 T CA -0.773 61.394 62.100 0.111 0.000 0.960 71 T CB 0.967 69.913 68.868 0.129 0.000 0.939 71 T HN 0.843 nan 8.240 nan 0.000 0.439 72 K N 0.649 121.086 120.400 0.062 0.000 2.378 72 K HA 0.846 5.166 4.320 -0.001 0.000 0.244 72 K C -0.244 176.390 176.600 0.057 0.000 1.039 72 K CA -1.079 55.232 56.287 0.040 0.000 0.863 72 K CB 1.293 33.827 32.500 0.057 0.000 1.326 72 K HN 0.350 nan 8.250 nan 0.000 0.460 73 V N -1.853 118.105 119.914 0.072 0.000 3.262 73 V HA 0.461 4.580 4.120 -0.001 0.000 0.313 73 V C -0.298 175.972 176.094 0.294 0.000 1.070 73 V CA -0.935 61.435 62.300 0.117 0.000 1.049 73 V CB 0.041 31.906 31.823 0.069 0.000 1.157 73 V HN 0.580 nan 8.190 nan 0.000 0.454 74 F N 2.905 122.872 119.950 0.030 0.000 2.543 74 F HA 0.501 5.027 4.527 -0.001 0.000 0.375 74 F C 0.445 176.284 175.800 0.064 0.000 1.075 74 F CA -0.266 57.764 58.000 0.049 0.000 1.225 74 F CB -0.476 38.567 39.000 0.071 0.000 1.099 74 F HN 1.026 nan 8.300 nan 0.000 0.561 75 D N 0.331 120.842 120.400 0.186 0.000 2.946 75 D HA 0.183 4.823 4.640 -0.001 0.000 0.337 75 D C 0.590 176.936 176.300 0.077 0.000 1.332 75 D CA -0.788 53.297 54.000 0.142 0.000 0.935 75 D CB 0.579 41.477 40.800 0.164 0.000 1.440 75 D HN 0.222 nan 8.370 nan 0.000 0.540 76 K N -0.551 119.895 120.400 0.076 0.000 2.103 76 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 76 K C 1.703 178.320 176.600 0.029 0.000 1.048 76 K CA 1.526 57.840 56.287 0.046 0.000 0.930 76 K CB -0.493 32.036 32.500 0.049 0.000 0.716 76 K HN 0.437 nan 8.250 nan 0.000 0.444 77 A N 0.314 123.159 122.820 0.042 0.000 2.119 77 A HA -0.037 4.283 4.320 -0.001 0.000 0.217 77 A C 2.021 179.605 177.584 0.000 0.000 1.153 77 A CA 1.230 53.286 52.037 0.031 0.000 0.692 77 A CB -0.275 18.757 19.000 0.055 0.000 0.799 77 A HN 0.319 nan 8.150 nan 0.000 0.458 78 S N 0.681 116.364 115.700 -0.029 0.000 2.365 78 S HA -0.115 4.355 4.470 -0.001 0.000 0.221 78 S C -0.247 174.289 174.600 -0.106 0.000 1.037 78 S CA 1.989 60.128 58.200 -0.102 0.000 1.060 78 S CB -1.051 62.013 63.200 -0.225 0.000 0.974 78 S HN 0.464 nan 8.310 nan 0.000 0.427 79 P HA -0.053 nan 4.420 nan 0.000 0.218 79 P C 1.208 178.480 177.300 -0.047 0.000 1.148 79 P CA 0.946 64.000 63.100 -0.077 0.000 0.822 79 P CB -0.137 31.528 31.700 -0.058 0.000 0.784 80 L N -1.958 119.248 121.223 -0.028 0.000 2.109 80 L HA -0.102 4.238 4.340 -0.001 0.000 0.207 80 L C 2.424 179.292 176.870 -0.004 0.000 1.086 80 L CA 1.064 55.898 54.840 -0.009 0.000 0.760 80 L CB -0.942 41.120 42.059 0.005 0.000 0.910 80 L HN -0.019 nan 8.230 nan 0.000 0.437 81 L N -0.295 120.924 121.223 -0.006 0.000 2.017 81 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 81 L C 2.518 179.369 176.870 -0.031 0.000 1.073 81 L CA 1.250 56.088 54.840 -0.004 0.000 0.745 81 L CB -0.348 41.708 42.059 -0.005 0.000 0.894 81 L HN 0.231 nan 8.230 nan 0.000 0.432 82 L N -0.783 120.409 121.223 -0.051 0.000 2.201 82 L HA -0.154 4.186 4.340 -0.001 0.000 0.212 82 L C 2.721 179.565 176.870 -0.042 0.000 1.105 82 L CA 0.958 55.763 54.840 -0.058 0.000 0.775 82 L CB -0.504 41.509 42.059 -0.077 0.000 0.913 82 L HN 0.222 nan 8.230 nan 0.000 0.440 83 A N -0.271 122.529 122.820 -0.033 0.000 1.897 83 A HA -0.102 4.218 4.320 -0.001 0.000 0.215 83 A C 2.509 180.084 177.584 -0.015 0.000 1.181 83 A CA 1.400 53.424 52.037 -0.023 0.000 0.620 83 A CB -0.696 18.293 19.000 -0.018 0.000 0.821 83 A HN 0.362 nan 8.150 nan 0.000 0.443 84 A N -0.305 122.510 122.820 -0.007 0.000 1.978 84 A HA -0.066 4.254 4.320 -0.001 0.000 0.220 84 A C 2.195 179.775 177.584 -0.007 0.000 1.170 84 A CA 1.570 53.609 52.037 0.004 0.000 0.636 84 A CB -0.578 18.439 19.000 0.028 0.000 0.810 84 A HN 0.668 nan 8.150 nan 0.000 0.448 85 L N -0.151 121.057 121.223 -0.025 0.000 2.023 85 L HA -0.114 4.226 4.340 -0.001 0.000 0.205 85 L C 2.718 179.568 176.870 -0.033 0.000 1.073 85 L CA 2.309 57.125 54.840 -0.040 0.000 0.745 85 L CB -0.472 41.551 42.059 -0.060 0.000 0.900 85 L HN 0.526 nan 8.230 nan 0.000 0.435 86 T N -3.569 110.966 114.554 -0.031 0.000 3.055 86 T HA -0.062 4.288 4.350 -0.001 0.000 0.265 86 T C 1.802 176.489 174.700 -0.021 0.000 1.111 86 T CA 0.862 62.946 62.100 -0.028 0.000 1.118 86 T CB -0.439 68.412 68.868 -0.028 0.000 0.909 86 T HN 0.565 nan 8.240 nan 0.000 0.501 87 S N 0.657 116.346 115.700 -0.018 0.000 2.470 87 S HA 0.420 4.889 4.470 -0.001 0.000 0.222 87 S C 1.979 176.572 174.600 -0.013 0.000 1.024 87 S CA 0.466 58.658 58.200 -0.014 0.000 0.931 87 S CB -0.621 62.574 63.200 -0.010 0.000 0.791 87 S HN 1.233 nan 8.310 nan 0.000 0.513 88 G N 1.488 110.280 108.800 -0.014 0.000 2.137 88 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.237 88 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.237 88 G C -0.235 174.661 174.900 -0.007 0.000 1.002 88 G CA 0.214 45.306 45.100 -0.014 0.000 0.702 88 G HN 0.802 nan 8.290 nan 0.000 0.515 89 E N 0.281 120.481 120.200 0.001 0.000 2.465 89 E HA 0.202 4.551 4.350 -0.001 0.000 0.260 89 E C 0.903 177.513 176.600 0.017 0.000 0.980 89 E CA -0.471 55.933 56.400 0.008 0.000 0.927 89 E CB 0.314 30.021 29.700 0.012 0.000 0.934 89 E HN 0.477 nan 8.360 nan 0.000 0.459 90 R N 5.085 125.592 120.500 0.010 0.000 2.347 90 R HA 0.128 4.468 4.340 -0.001 0.000 0.304 90 R C -0.530 175.785 176.300 0.025 0.000 1.072 90 R CA -0.334 55.773 56.100 0.013 0.000 0.980 90 R CB 0.360 30.659 30.300 -0.001 0.000 0.986 90 R HN 0.535 nan 8.270 nan 0.000 0.448 91 L N 5.861 127.110 121.223 0.043 0.000 2.312 91 L HA 0.132 4.472 4.340 -0.001 0.000 0.287 91 L C 1.386 178.259 176.870 0.005 0.000 1.091 91 L CA -0.409 54.455 54.840 0.039 0.000 0.846 91 L CB 1.353 43.461 42.059 0.082 0.000 1.219 91 L HN 0.896 nan 8.230 nan 0.000 0.439 92 T N 1.183 115.735 114.554 -0.003 0.000 2.653 92 T HA -0.211 4.139 4.350 -0.001 0.000 0.268 92 T C 0.837 175.517 174.700 -0.034 0.000 1.035 92 T CA 1.612 63.703 62.100 -0.015 0.000 1.154 92 T CB -0.021 68.840 68.868 -0.013 0.000 0.862 92 T HN 0.403 nan 8.240 nan 0.000 0.441 93 K N 0.439 120.812 120.400 -0.046 0.000 2.482 93 K HA 0.534 4.854 4.320 -0.001 0.000 0.251 93 K C -2.024 174.507 176.600 -0.115 0.000 0.936 93 K CA -0.484 55.756 56.287 -0.078 0.000 0.791 93 K CB 2.288 34.751 32.500 -0.062 0.000 1.213 93 K HN -0.137 nan 8.250 nan 0.000 0.428 94 V N 3.431 123.230 119.914 -0.192 0.000 2.407 94 V HA 0.348 4.468 4.120 -0.001 0.000 0.291 94 V C -0.789 175.164 176.094 -0.236 0.000 1.018 94 V CA -0.703 61.429 62.300 -0.280 0.000 0.842 94 V CB 1.473 32.946 31.823 -0.584 0.000 0.996 94 V HN 0.791 nan 8.190 nan 0.000 0.426 95 E N 5.257 125.355 120.200 -0.169 0.000 2.218 95 E HA 0.570 4.919 4.350 -0.001 0.000 0.263 95 E C -1.468 175.053 176.600 -0.131 0.000 0.879 95 E CA -0.627 55.692 56.400 -0.134 0.000 0.762 95 E CB 1.670 31.315 29.700 -0.092 0.000 1.166 95 E HN 0.673 nan 8.360 nan 0.000 0.415 96 I N 4.230 124.719 120.570 -0.134 0.000 2.355 96 I HA 0.206 4.375 4.170 -0.001 0.000 0.288 96 I C -0.189 175.822 176.117 -0.176 0.000 0.999 96 I CA -0.613 60.549 61.300 -0.231 0.000 1.163 96 I CB 1.585 39.365 38.000 -0.367 0.000 1.316 96 I HN 0.389 nan 8.210 nan 0.000 0.454 97 Q N 5.733 125.413 119.800 -0.200 0.000 2.340 97 Q HA 0.283 4.623 4.340 -0.001 0.000 0.259 97 Q C -1.605 174.347 176.000 -0.080 0.000 0.964 97 Q CA -0.638 55.082 55.803 -0.138 0.000 0.900 97 Q CB 1.559 30.085 28.738 -0.354 0.000 1.228 97 Q HN 0.439 nan 8.270 nan 0.000 0.449 98 W N 2.614 123.876 121.300 -0.063 0.000 2.361 98 W HA 0.371 5.031 4.660 -0.000 0.000 0.309 98 W C -0.427 176.117 176.519 0.042 0.000 1.122 98 W CA -0.296 57.021 57.345 -0.046 0.000 1.208 98 W CB 0.410 29.721 29.460 -0.249 0.000 1.246 98 W HN 0.528 nan 8.180 nan 0.000 0.490 99 Y N 2.327 122.852 120.300 0.374 0.000 2.496 99 Y HA 0.694 5.243 4.550 -0.000 0.000 0.331 99 Y C 0.658 176.793 175.900 0.392 0.000 1.140 99 Y CA -1.189 57.154 58.100 0.405 0.000 1.166 99 Y CB 1.799 40.403 38.460 0.240 0.000 1.249 99 Y HN 0.420 nan 8.280 nan 0.000 0.479 100 R N -1.341 119.392 120.500 0.389 0.000 2.733 100 R HA 0.528 4.868 4.340 -0.001 0.000 0.272 100 R C -1.764 174.590 176.300 0.089 0.000 1.029 100 R CA -1.014 55.146 56.100 0.100 0.000 0.888 100 R CB 0.991 31.096 30.300 -0.324 0.000 1.251 100 R HN 0.450 nan 8.270 nan 0.000 0.464 101 T N 2.100 116.669 114.554 0.025 0.000 2.737 101 T HA 0.148 4.497 4.350 -0.001 0.000 0.296 101 T C 0.429 175.129 174.700 0.000 0.000 0.922 101 T CA 0.018 62.138 62.100 0.033 0.000 1.079 101 T CB 0.684 69.564 68.868 0.021 0.000 0.892 101 T HN 0.621 nan 8.240 nan 0.000 0.514 102 S N 3.068 118.784 115.700 0.028 0.000 2.587 102 S HA 0.259 4.729 4.470 -0.001 0.000 0.260 102 S C 1.836 176.440 174.600 0.005 0.000 1.353 102 S CA -0.252 57.958 58.200 0.016 0.000 0.995 102 S CB 0.460 63.685 63.200 0.041 0.000 0.912 102 S HN 0.753 nan 8.310 nan 0.000 0.568 103 A N 1.524 124.345 122.820 0.002 0.000 2.070 103 A HA 0.237 4.557 4.320 -0.001 0.000 0.220 103 A C 2.190 179.778 177.584 0.008 0.000 1.159 103 A CA 1.449 53.486 52.037 0.001 0.000 0.656 103 A CB -1.349 17.651 19.000 0.001 0.000 0.800 103 A HN 1.409 nan 8.150 nan 0.000 0.453 104 A N -1.993 120.837 122.820 0.015 0.000 2.251 104 A HA 0.436 4.756 4.320 -0.001 0.000 0.209 104 A C 1.603 179.199 177.584 0.021 0.000 1.187 104 A CA 1.113 53.160 52.037 0.018 0.000 0.823 104 A CB -0.635 18.378 19.000 0.021 0.000 0.846 104 A HN 1.801 nan 8.150 nan 0.000 0.486 105 G N -1.546 107.268 108.800 0.023 0.000 2.138 105 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.193 105 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.193 105 G C 0.125 175.049 174.900 0.038 0.000 0.998 105 G CA 0.151 45.266 45.100 0.026 0.000 0.668 105 G HN 0.671 nan 8.290 nan 0.000 0.516 106 T N 0.660 115.244 114.554 0.050 0.000 2.885 106 T HA 0.553 4.903 4.350 -0.001 0.000 0.285 106 T C 0.013 174.775 174.700 0.104 0.000 1.019 106 T CA -0.543 61.599 62.100 0.071 0.000 1.010 106 T CB 2.147 71.058 68.868 0.071 0.000 1.022 106 T HN 0.248 nan 8.240 nan 0.000 0.466 107 Q N 2.374 122.254 119.800 0.134 0.000 2.255 107 Q HA 0.118 4.458 4.340 -0.001 0.000 0.280 107 Q C -0.056 176.122 176.000 0.297 0.000 1.068 107 Q CA 0.475 56.409 55.803 0.219 0.000 0.911 107 Q CB 0.417 29.287 28.738 0.221 0.000 1.157 107 Q HN 0.740 nan 8.270 nan 0.000 0.380 108 E N 2.380 122.779 120.200 0.332 0.000 2.314 108 E HA 0.186 4.536 4.350 -0.001 0.000 0.272 108 E C -1.089 175.634 176.600 0.205 0.000 0.884 108 E CA -0.827 55.740 56.400 0.279 0.000 0.753 108 E CB 1.136 30.926 29.700 0.151 0.000 1.213 108 E HN 0.620 nan 8.360 nan 0.000 0.432 109 H N 3.603 122.561 119.070 -0.187 0.000 3.017 109 H HA 0.018 4.574 4.556 -0.000 0.000 0.276 109 H C -0.676 174.549 175.328 -0.173 0.000 1.062 109 H CA -0.088 55.586 56.048 -0.623 0.000 1.486 109 H CB 0.431 29.816 29.762 -0.628 0.000 1.507 109 H HN 0.818 nan 8.280 nan 0.000 0.508 110 Y N 4.026 124.158 120.300 -0.280 0.000 2.426 110 Y HA 0.277 4.827 4.550 -0.001 0.000 0.249 110 Y C -1.249 174.424 175.900 -0.377 0.000 1.103 110 Y CA -0.739 57.153 58.100 -0.347 0.000 1.256 110 Y CB 0.453 38.773 38.460 -0.233 0.000 1.208 110 Y HN 0.430 nan 8.280 nan 0.000 0.519 111 Y N 0.758 120.536 120.300 -0.870 0.000 2.571 111 Y HA 0.617 5.167 4.550 -0.001 0.000 0.341 111 Y C -1.214 174.646 175.900 -0.066 0.000 1.076 111 Y CA -1.044 56.651 58.100 -0.674 0.000 1.029 111 Y CB 2.351 40.119 38.460 -1.154 0.000 1.308 111 Y HN -0.020 nan 8.280 nan 0.000 0.461 112 T N 2.670 117.131 114.554 -0.155 0.000 2.916 112 T HA 0.476 4.825 4.350 -0.001 0.000 0.298 112 T C -1.301 173.428 174.700 0.049 0.000 1.031 112 T CA -0.807 61.363 62.100 0.118 0.000 0.993 112 T CB 1.540 70.436 68.868 0.047 0.000 1.045 112 T HN 0.518 nan 8.240 nan 0.000 0.454 113 T N 2.318 117.011 114.554 0.231 0.000 2.791 113 T HA 0.580 4.929 4.350 -0.001 0.000 0.288 113 T C -0.490 174.149 174.700 -0.103 0.000 0.999 113 T CA -0.572 61.570 62.100 0.070 0.000 0.952 113 T CB 1.132 70.174 68.868 0.290 0.000 0.938 113 T HN 0.359 nan 8.240 nan 0.000 0.444 114 V N 5.262 125.029 119.914 -0.245 0.000 2.409 114 V HA 0.451 4.571 4.120 -0.001 0.000 0.291 114 V C -0.338 175.554 176.094 -0.338 0.000 1.020 114 V CA -0.881 61.275 62.300 -0.240 0.000 0.848 114 V CB 1.449 33.164 31.823 -0.180 0.000 0.990 114 V HN 0.745 nan 8.190 nan 0.000 0.430 115 L N 4.560 125.579 121.223 -0.340 0.000 2.282 115 L HA 0.598 4.937 4.340 -0.001 0.000 0.288 115 L C 0.112 176.864 176.870 -0.196 0.000 1.033 115 L CA -0.480 54.139 54.840 -0.368 0.000 0.807 115 L CB 1.299 43.102 42.059 -0.427 0.000 1.209 115 L HN 0.577 nan 8.230 nan 0.000 0.423 116 E N 2.813 122.946 120.200 -0.110 0.000 2.197 116 E HA 0.149 4.499 4.350 -0.001 0.000 0.281 116 E C -0.962 175.645 176.600 0.012 0.000 0.995 116 E CA -0.598 55.776 56.400 -0.044 0.000 0.808 116 E CB 0.909 30.592 29.700 -0.029 0.000 1.093 116 E HN 0.479 nan 8.360 nan 0.000 0.394 117 D N 1.407 121.805 120.400 -0.003 0.000 2.828 117 D HA -0.184 4.455 4.640 -0.001 0.000 0.241 117 D C -0.753 175.566 176.300 0.033 0.000 1.142 117 D CA 0.795 54.800 54.000 0.008 0.000 0.755 117 D CB -0.986 39.813 40.800 -0.001 0.000 1.014 117 D HN 0.482 nan 8.370 nan 0.000 0.420 118 A N 0.850 123.699 122.820 0.049 0.000 2.302 118 A HA 0.665 4.985 4.320 -0.001 0.000 0.285 118 A C 0.387 178.054 177.584 0.139 0.000 1.105 118 A CA -0.346 51.767 52.037 0.127 0.000 0.816 118 A CB 0.986 20.034 19.000 0.081 0.000 1.067 118 A HN 0.321 nan 8.150 nan 0.000 0.489 119 I N 1.774 122.438 120.570 0.156 0.000 2.498 119 I HA 0.291 4.460 4.170 -0.001 0.000 0.290 119 I C -0.387 175.808 176.117 0.130 0.000 1.032 119 I CA -0.313 61.044 61.300 0.094 0.000 1.073 119 I CB 1.591 39.576 38.000 -0.026 0.000 1.251 119 I HN 0.520 nan 8.210 nan 0.000 0.426 120 I N 6.164 126.768 120.570 0.057 0.000 2.396 120 I HA 0.087 4.256 4.170 -0.001 0.000 0.289 120 I C 1.137 177.206 176.117 -0.080 0.000 1.056 120 I CA -0.101 61.135 61.300 -0.107 0.000 1.365 120 I CB 1.091 38.991 38.000 -0.167 0.000 1.407 120 I HN 0.488 nan 8.210 nan 0.000 0.509 121 V N 0.709 120.577 119.914 -0.078 0.000 3.380 121 V HA 0.458 4.578 4.120 -0.001 0.000 0.307 121 V C -0.259 175.765 176.094 -0.116 0.000 1.434 121 V CA 0.061 62.323 62.300 -0.064 0.000 1.075 121 V CB 0.209 32.019 31.823 -0.021 0.000 0.954 121 V HN 0.806 nan 8.190 nan 0.000 0.444 122 D N -0.155 120.145 120.400 -0.168 0.000 2.747 122 D HA 0.444 5.084 4.640 -0.001 0.000 0.218 122 D C -1.611 174.565 176.300 -0.207 0.000 1.230 122 D CA -0.167 53.666 54.000 -0.278 0.000 0.774 122 D CB 1.991 42.410 40.800 -0.635 0.000 1.667 122 D HN 0.222 nan 8.370 nan 0.000 0.499 123 I N 2.623 123.113 120.570 -0.133 0.000 2.512 123 I HA 0.288 4.458 4.170 -0.001 0.000 0.287 123 I C -0.401 175.726 176.117 0.017 0.000 1.069 123 I CA -0.751 60.528 61.300 -0.035 0.000 1.056 123 I CB 2.173 40.149 38.000 -0.041 0.000 1.229 123 I HN 0.101 nan 8.210 nan 0.000 0.429 124 K N 5.678 126.150 120.400 0.120 0.000 2.339 124 K HA 0.352 4.671 4.320 -0.001 0.000 0.264 124 K C -1.323 175.520 176.600 0.406 0.000 0.986 124 K CA -0.553 55.856 56.287 0.202 0.000 0.866 124 K CB 1.209 33.803 32.500 0.156 0.000 1.103 124 K HN 0.439 nan 8.250 nan 0.000 0.441 125 D N 4.136 124.751 120.400 0.357 0.000 2.193 125 D HA 0.303 4.942 4.640 -0.001 0.000 0.244 125 D C -0.656 175.935 176.300 0.485 0.000 1.064 125 D CA 0.232 54.495 54.000 0.439 0.000 0.845 125 D CB 0.909 41.928 40.800 0.365 0.000 1.148 125 D HN 0.500 nan 8.370 nan 0.000 0.464 140 H N 2.272 121.142 119.070 -0.333 0.000 2.724 140 H HA 0.668 5.223 4.556 -0.001 0.000 0.278 140 H C -0.424 174.482 175.328 -0.703 0.000 1.159 140 H CA -0.626 55.019 56.048 -0.672 0.000 1.254 140 H CB 0.749 30.009 29.762 -0.837 0.000 1.412 140 H HN 0.229 nan 8.280 nan 0.000 0.488 141 L N 2.226 123.111 121.223 -0.563 0.000 2.313 141 L HA 0.487 4.826 4.340 -0.001 0.000 0.268 141 L C -0.015 176.674 176.870 -0.303 0.000 1.010 141 L CA -0.749 53.806 54.840 -0.474 0.000 0.814 141 L CB 2.059 43.640 42.059 -0.797 0.000 1.304 141 L HN 0.633 nan 8.230 nan 0.000 0.441 142 E N 0.745 120.897 120.200 -0.080 0.000 2.343 142 E HA 0.235 4.584 4.350 -0.001 0.000 0.288 142 E C -1.964 174.745 176.600 0.181 0.000 0.907 142 E CA -0.690 55.800 56.400 0.151 0.000 0.792 142 E CB 1.802 31.641 29.700 0.231 0.000 1.275 142 E HN 0.442 nan 8.360 nan 0.000 0.402 143 D N 2.731 123.318 120.400 0.311 0.000 2.177 143 D HA 0.378 5.018 4.640 -0.001 0.000 0.247 143 D C -0.696 175.735 176.300 0.219 0.000 1.063 143 D CA -0.302 53.866 54.000 0.280 0.000 0.867 143 D CB 2.031 43.053 40.800 0.370 0.000 1.168 143 D HN 0.180 nan 8.370 nan 0.000 0.445 144 V N 3.151 123.149 119.914 0.140 0.000 2.487 144 V HA 0.285 4.405 4.120 -0.001 0.000 0.298 144 V C -0.179 175.894 176.094 -0.036 0.000 1.028 144 V CA -0.807 61.485 62.300 -0.013 0.000 0.860 144 V CB 1.529 33.228 31.823 -0.207 0.000 0.991 144 V HN 0.494 nan 8.190 nan 0.000 0.427 145 H N 4.417 123.318 119.070 -0.282 0.000 2.459 145 H HA 0.555 5.111 4.556 -0.000 0.000 0.332 145 H C -1.435 173.724 175.328 -0.282 0.000 1.094 145 H CA -0.437 55.518 56.048 -0.155 0.000 1.224 145 H CB 1.670 31.413 29.762 -0.031 0.000 1.449 145 H HN 0.489 nan 8.280 nan 0.000 0.484 146 F N 1.313 121.395 119.950 0.220 0.000 2.507 146 F HA 0.224 4.751 4.527 -0.000 0.000 0.325 146 F C 0.834 176.779 175.800 0.241 0.000 1.116 146 F CA -0.795 57.318 58.000 0.187 0.000 0.930 146 F CB 2.075 41.184 39.000 0.181 0.000 1.146 146 F HN 0.447 nan 8.300 nan 0.000 0.447 147 T N -0.077 114.610 114.554 0.221 0.000 2.923 147 T HA 0.826 5.176 4.350 -0.001 0.000 0.281 147 T C -0.987 173.648 174.700 -0.108 0.000 0.995 147 T CA -0.442 61.548 62.100 -0.183 0.000 0.985 147 T CB 1.884 70.296 68.868 -0.761 0.000 1.114 147 T HN 0.627 nan 8.240 nan 0.000 0.548 148 Y N -2.362 117.694 120.300 -0.407 0.000 2.788 148 Y HA 0.623 5.172 4.550 -0.001 0.000 0.335 148 Y C 0.970 176.748 175.900 -0.202 0.000 1.287 148 Y CA -1.371 56.628 58.100 -0.168 0.000 1.068 148 Y CB 1.017 39.487 38.460 0.016 0.000 1.340 148 Y HN 0.716 nan 8.280 nan 0.000 0.449 149 R N 0.851 121.428 120.500 0.129 0.000 2.142 149 R HA 0.366 4.705 4.340 -0.001 0.000 0.204 149 R C -0.416 176.037 176.300 0.256 0.000 1.059 149 R CA 0.545 56.700 56.100 0.092 0.000 1.055 149 R CB 0.440 30.757 30.300 0.029 0.000 0.976 149 R HN 0.707 nan 8.270 nan 0.000 0.483 150 K N 0.791 121.373 120.400 0.303 0.000 2.501 150 K HA 0.325 4.644 4.320 -0.001 0.000 0.252 150 K C -1.825 174.792 176.600 0.029 0.000 0.934 150 K CA -0.692 55.716 56.287 0.202 0.000 0.797 150 K CB 1.992 34.533 32.500 0.069 0.000 1.270 150 K HN 0.115 nan 8.250 nan 0.000 0.431 151 I N 2.130 122.639 120.570 -0.102 0.000 2.530 151 I HA 0.453 4.623 4.170 -0.001 0.000 0.297 151 I C -1.229 174.519 176.117 -0.616 0.000 1.011 151 I CA -0.281 60.698 61.300 -0.536 0.000 1.107 151 I CB 2.268 39.792 38.000 -0.794 0.000 1.285 151 I HN 0.586 nan 8.210 nan 0.000 0.436 152 T N 6.142 120.304 114.554 -0.653 0.000 2.876 152 T HA 0.487 4.836 4.350 -0.001 0.000 0.289 152 T C -1.381 172.979 174.700 -0.566 0.000 1.014 152 T CA -0.344 61.472 62.100 -0.473 0.000 0.986 152 T CB 1.096 69.829 68.868 -0.226 0.000 1.021 152 T HN 0.424 nan 8.240 nan 0.000 0.458 153 W N 1.933 123.193 121.300 -0.066 0.000 2.656 153 W HA 0.523 5.183 4.660 -0.000 0.000 0.327 153 W C -0.496 175.839 176.519 -0.307 0.000 1.041 153 W CA -0.680 56.560 57.345 -0.175 0.000 1.229 153 W CB 1.843 31.270 29.460 -0.053 0.000 1.397 153 W HN 0.472 nan 8.180 nan 0.000 0.479 154 T N 1.963 116.298 114.554 -0.365 0.000 2.921 154 T HA 0.103 4.452 4.350 -0.001 0.000 0.297 154 T C -0.768 173.570 174.700 -0.603 0.000 1.013 154 T CA -0.486 61.409 62.100 -0.341 0.000 0.990 154 T CB 1.804 70.548 68.868 -0.206 0.000 1.023 154 T HN 0.221 nan 8.240 nan 0.000 0.447 155 H N 3.592 122.424 119.070 -0.397 0.000 2.761 155 H HA 0.210 4.765 4.556 -0.000 0.000 0.284 155 H C 0.738 175.972 175.328 -0.157 0.000 1.105 155 H CA -0.322 55.589 56.048 -0.229 0.000 1.352 155 H CB 0.794 30.560 29.762 0.006 0.000 1.423 155 H HN 0.624 nan 8.280 nan 0.000 0.464 156 E N 3.567 123.615 120.200 -0.253 0.000 2.153 156 E HA -0.090 4.260 4.350 -0.001 0.000 0.194 156 E C 1.840 178.424 176.600 -0.027 0.000 0.988 156 E CA 0.741 57.016 56.400 -0.207 0.000 0.811 156 E CB 0.428 29.834 29.700 -0.490 0.000 0.746 156 E HN 0.475 nan 8.360 nan 0.000 0.466 157 V N 0.223 120.211 119.914 0.123 0.000 2.725 157 V HA -0.017 4.102 4.120 -0.001 0.000 0.247 157 V C 1.970 178.191 176.094 0.213 0.000 1.058 157 V CA 1.107 63.519 62.300 0.187 0.000 1.080 157 V CB 0.089 32.042 31.823 0.217 0.000 0.713 157 V HN 0.096 nan 8.190 nan 0.000 0.465 158 S N -0.319 115.574 115.700 0.321 0.000 2.535 158 S HA 0.319 4.789 4.470 -0.001 0.000 0.214 158 S C 1.476 176.073 174.600 -0.005 0.000 0.980 158 S CA 0.646 58.835 58.200 -0.019 0.000 0.907 158 S CB 0.518 63.468 63.200 -0.418 0.000 0.790 158 S HN 0.862 nan 8.310 nan 0.000 0.510 159 G N 3.164 112.001 108.800 0.063 0.000 2.272 159 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.280 159 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.280 159 G C 0.092 174.993 174.900 0.002 0.000 1.067 159 G CA 0.481 45.593 45.100 0.021 0.000 0.902 159 G HN 0.639 nan 8.290 nan 0.000 0.500 160 T N -2.901 111.659 114.554 0.009 0.000 2.918 160 T HA 0.837 5.186 4.350 -0.001 0.000 0.286 160 T C -0.223 174.483 174.700 0.010 0.000 1.026 160 T CA -0.040 62.061 62.100 0.002 0.000 1.031 160 T CB 2.704 71.564 68.868 -0.013 0.000 1.046 160 T HN 1.164 nan 8.240 nan 0.000 0.479 161 S N -0.476 115.237 115.700 0.021 0.000 2.588 161 S HA 0.858 5.328 4.470 -0.001 0.000 0.269 161 S C -0.787 173.867 174.600 0.090 0.000 1.157 161 S CA -0.156 58.067 58.200 0.039 0.000 0.824 161 S CB 1.387 64.594 63.200 0.011 0.000 1.126 161 S HN 1.512 nan 8.310 nan 0.000 0.464 162 G N 0.746 109.649 108.800 0.172 0.000 2.608 162 G HA2 0.752 4.711 3.960 -0.001 0.000 0.291 162 G HA3 0.752 4.711 3.960 -0.001 0.000 0.291 162 G C -1.280 173.811 174.900 0.319 0.000 1.425 162 G CA 0.047 45.293 45.100 0.243 0.000 0.787 162 G HN 1.615 nan 8.290 nan 0.000 0.484 163 S N -0.881 115.006 115.700 0.312 0.000 2.611 163 S HA 0.727 5.196 4.470 -0.001 0.000 0.270 163 S C -2.185 172.565 174.600 0.249 0.000 1.131 163 S CA -0.853 57.455 58.200 0.181 0.000 0.826 163 S CB 2.340 65.558 63.200 0.030 0.000 1.095 163 S HN 0.887 nan 8.310 nan 0.000 0.461 164 D N -0.194 120.331 120.400 0.210 0.000 2.886 164 D HA 0.466 5.105 4.640 -0.001 0.000 0.216 164 D C -1.864 174.575 176.300 0.232 0.000 1.256 164 D CA -0.088 54.093 54.000 0.303 0.000 0.844 164 D CB 1.827 42.950 40.800 0.539 0.000 1.669 164 D HN 0.437 nan 8.370 nan 0.000 0.513 165 D N 1.602 122.088 120.400 0.142 0.000 2.414 165 D HA 0.027 4.667 4.640 -0.001 0.000 0.242 165 D C -0.047 176.176 176.300 -0.129 0.000 1.129 165 D CA -0.067 53.977 54.000 0.074 0.000 0.885 165 D CB 0.519 41.360 40.800 0.068 0.000 1.198 165 D HN 0.278 nan 8.370 nan 0.000 0.437 166 W N 3.889 124.968 121.300 -0.368 0.000 2.223 166 W HA 0.137 4.797 4.660 -0.000 0.000 0.334 166 W C 0.111 176.417 176.519 -0.355 0.000 1.334 166 W CA 0.161 57.105 57.345 -0.669 0.000 1.246 166 W CB 0.473 29.626 29.460 -0.510 0.000 1.184 166 W HN 0.397 nan 8.180 nan 0.000 0.563 167 R N 0.000 120.103 120.500 -0.662 0.000 2.786 167 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 167 R CA 0.000 55.953 56.100 -0.245 0.000 0.921 167 R CB 0.000 30.255 30.300 -0.075 0.000 0.687 167 R HN 0.000 nan 8.270 nan 0.000 0.535