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 1x27_1_B DATA FIRST_RESID 63 DATA SEQUENCE MNLVIALHSY EPSHDGDLGF EKGEQLRILE QSGEWWKAQS LTTGQEGFIP DATA SEQUENCE FNFVAKANSL EPEPWFFKNL SRKDAERQLL APGNTHGSFL IRESESTAGS DATA SEQUENCE FSLSVRDFDQ NQGEVVKHYK IRNLDNGGFY ISPRITFPGL HELVRHYTNA DATA SEQUENCE SDGLCTRLSR PCQT 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 63 M HA 0.000 nan 4.480 nan 0.000 0.227 63 M C 0.000 176.267 176.300 -0.055 0.000 1.140 63 M CA 0.000 55.272 55.300 -0.046 0.000 0.988 63 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 64 N N 3.877 122.538 118.700 -0.065 0.000 2.589 64 N HA 0.522 5.262 4.740 -0.000 0.000 0.232 64 N C -1.320 174.155 175.510 -0.059 0.000 1.015 64 N CA -0.439 52.565 53.050 -0.077 0.000 0.931 64 N CB 1.110 39.531 38.487 -0.111 0.000 1.150 64 N HN 0.438 nan 8.380 nan 0.000 0.512 65 L N 2.429 123.618 121.223 -0.056 0.000 2.325 65 L HA 0.661 5.001 4.340 -0.000 0.000 0.279 65 L C -0.301 176.548 176.870 -0.035 0.000 1.054 65 L CA -0.744 54.070 54.840 -0.043 0.000 0.804 65 L CB 1.320 43.353 42.059 -0.043 0.000 1.200 65 L HN 0.398 nan 8.230 nan 0.000 0.436 66 V N 2.316 122.217 119.914 -0.022 0.000 3.078 66 V HA 0.673 4.793 4.120 -0.000 0.000 0.311 66 V C -0.840 175.226 176.094 -0.046 0.000 1.138 66 V CA -0.820 61.473 62.300 -0.013 0.000 1.007 66 V CB 2.184 34.032 31.823 0.042 0.000 1.045 66 V HN 0.522 nan 8.190 nan 0.000 0.432 67 I N 1.912 122.453 120.570 -0.049 0.000 2.530 67 I HA 0.726 4.896 4.170 -0.000 0.000 0.297 67 I C 0.632 176.699 176.117 -0.083 0.000 1.011 67 I CA -0.691 60.576 61.300 -0.054 0.000 1.107 67 I CB 1.621 39.603 38.000 -0.030 0.000 1.285 67 I HN 1.025 nan 8.210 nan 0.000 0.436 68 A N 5.974 128.751 122.820 -0.071 0.000 2.404 68 A HA 0.445 4.765 4.320 -0.000 0.000 0.273 68 A C 0.977 178.551 177.584 -0.016 0.000 1.144 68 A CA -0.234 51.793 52.037 -0.016 0.000 0.806 68 A CB 0.277 19.382 19.000 0.175 0.000 1.080 68 A HN 0.837 nan 8.150 nan 0.000 0.509 69 L N 1.555 122.696 121.223 -0.138 0.000 2.131 69 L HA 0.065 4.405 4.340 -0.000 0.000 0.206 69 L C 0.760 177.372 176.870 -0.431 0.000 1.087 69 L CA 0.964 55.580 54.840 -0.374 0.000 0.767 69 L CB -0.296 41.369 42.059 -0.657 0.000 0.917 69 L HN 0.868 nan 8.230 nan 0.000 0.441 70 H N -2.801 116.219 119.070 -0.084 0.000 2.908 70 H HA 0.359 4.915 4.556 -0.000 0.000 0.350 70 H C -0.487 174.924 175.328 0.138 0.000 1.217 70 H CA -1.016 54.964 56.048 -0.114 0.000 1.168 70 H CB 1.456 30.919 29.762 -0.497 0.000 1.891 70 H HN -0.196 nan 8.280 nan 0.000 0.566 71 S N 0.614 116.461 115.700 0.244 0.000 2.586 71 S HA 0.177 4.647 4.470 -0.000 0.000 0.274 71 S C -1.287 173.428 174.600 0.191 0.000 1.281 71 S CA -0.396 57.908 58.200 0.174 0.000 1.035 71 S CB 0.475 63.729 63.200 0.089 0.000 0.962 71 S HN 0.395 nan 8.310 nan 0.000 0.512 72 Y N 1.631 121.719 120.300 -0.353 0.000 2.373 72 Y HA 0.361 4.911 4.550 -0.000 0.000 0.336 72 Y C -0.614 175.081 175.900 -0.341 0.000 0.979 72 Y CA -0.898 56.959 58.100 -0.405 0.000 1.080 72 Y CB 1.044 38.924 38.460 -0.968 0.000 1.190 72 Y HN 0.505 nan 8.280 nan 0.000 0.446 73 E N 7.650 127.358 120.200 -0.820 0.000 2.174 73 E HA 0.294 4.644 4.350 -0.000 0.000 0.282 73 E C -2.602 173.396 176.600 -1.004 0.000 0.992 73 E CA -2.111 53.898 56.400 -0.652 0.000 0.803 73 E CB 1.340 30.822 29.700 -0.364 0.000 1.090 73 E HN 0.485 nan 8.360 nan 0.000 0.396 74 P HA -0.026 nan 4.420 nan 0.000 0.258 74 P C 0.163 177.287 177.300 -0.292 0.000 1.172 74 P CA 0.600 63.511 63.100 -0.315 0.000 0.762 74 P CB 0.677 32.326 31.700 -0.086 0.000 0.764 75 S N 1.404 116.981 115.700 -0.205 0.000 2.452 75 S HA 0.036 4.506 4.470 -0.000 0.000 0.225 75 S C 0.330 174.646 174.600 -0.474 0.000 1.057 75 S CA 0.640 58.630 58.200 -0.350 0.000 0.949 75 S CB -0.300 62.665 63.200 -0.391 0.000 0.836 75 S HN 0.610 nan 8.310 nan 0.000 0.518 76 H N 0.726 119.770 119.070 -0.043 0.000 2.616 76 H HA 0.453 5.008 4.556 -0.000 0.000 0.353 76 H C -0.751 174.538 175.328 -0.065 0.000 1.170 76 H CA -1.120 54.871 56.048 -0.095 0.000 1.212 76 H CB 0.318 29.955 29.762 -0.208 0.000 1.653 76 H HN -0.060 nan 8.280 nan 0.000 0.537 77 D N 0.362 120.799 120.400 0.062 0.000 2.488 77 D HA 0.166 4.806 4.640 -0.000 0.000 0.238 77 D C 1.241 177.579 176.300 0.064 0.000 1.138 77 D CA 1.977 56.003 54.000 0.043 0.000 0.873 77 D CB 0.543 41.356 40.800 0.022 0.000 1.183 77 D HN 0.907 nan 8.370 nan 0.000 0.458 78 G N 2.996 111.860 108.800 0.108 0.000 2.176 78 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.232 78 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.232 78 G C 0.134 175.204 174.900 0.285 0.000 0.986 78 G CA 0.040 45.258 45.100 0.195 0.000 0.643 78 G HN 0.561 nan 8.290 nan 0.000 0.522 79 D N -0.037 120.500 120.400 0.229 0.000 2.304 79 D HA 0.548 5.188 4.640 -0.000 0.000 0.247 79 D C 0.186 176.666 176.300 0.299 0.000 1.089 79 D CA -0.207 53.990 54.000 0.328 0.000 0.910 79 D CB 1.578 42.581 40.800 0.338 0.000 1.199 79 D HN 0.275 nan 8.370 nan 0.000 0.426 80 L N 1.982 123.440 121.223 0.392 0.000 2.280 80 L HA 0.574 4.914 4.340 -0.000 0.000 0.287 80 L C 0.192 177.328 176.870 0.443 0.000 1.023 80 L CA -0.350 54.700 54.840 0.350 0.000 0.819 80 L CB 1.153 43.408 42.059 0.327 0.000 1.212 80 L HN 0.329 nan 8.230 nan 0.000 0.420 81 G N 4.335 113.290 108.800 0.258 0.000 2.444 81 G HA2 0.533 4.493 3.960 -0.000 0.000 0.268 81 G HA3 0.533 4.493 3.960 -0.000 0.000 0.268 81 G C -1.061 173.990 174.900 0.251 0.000 1.203 81 G CA -0.243 44.928 45.100 0.118 0.000 0.835 81 G HN 0.741 nan 8.290 nan 0.000 0.543 82 F N -1.558 118.512 119.950 0.200 0.000 2.713 82 F HA 0.669 5.196 4.527 -0.000 0.000 0.311 82 F C -0.732 175.164 175.800 0.161 0.000 1.141 82 F CA -1.496 56.603 58.000 0.165 0.000 0.939 82 F CB 1.198 40.301 39.000 0.172 0.000 1.325 82 F HN 0.432 nan 8.300 nan 0.000 0.453 83 E N 0.838 121.264 120.200 0.377 0.000 2.202 83 E HA 0.270 4.620 4.350 -0.000 0.000 0.272 83 E C -1.189 175.588 176.600 0.294 0.000 0.951 83 E CA -1.395 55.154 56.400 0.249 0.000 0.813 83 E CB 2.213 32.002 29.700 0.148 0.000 1.151 83 E HN 0.625 nan 8.360 nan 0.000 0.398 84 K N 0.533 121.063 120.400 0.217 0.000 2.550 84 K HA -0.063 4.256 4.320 -0.000 0.000 0.280 84 K C 0.809 177.477 176.600 0.113 0.000 0.987 84 K CA 1.409 57.795 56.287 0.166 0.000 1.048 84 K CB -0.037 32.532 32.500 0.114 0.000 0.879 84 K HN 0.758 nan 8.250 nan 0.000 0.491 85 G N 2.613 111.460 108.800 0.078 0.000 2.268 85 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.240 85 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.240 85 G C 0.048 174.977 174.900 0.048 0.000 1.010 85 G CA 0.401 45.530 45.100 0.048 0.000 0.618 85 G HN 0.774 nan 8.290 nan 0.000 0.516 86 E N 1.286 121.536 120.200 0.082 0.000 2.413 86 E HA 0.371 4.721 4.350 -0.000 0.000 0.263 86 E C 0.401 177.005 176.600 0.007 0.000 1.015 86 E CA 0.057 56.498 56.400 0.067 0.000 0.916 86 E CB 0.203 29.983 29.700 0.134 0.000 0.947 86 E HN 0.529 nan 8.360 nan 0.000 0.440 87 Q N 3.010 122.811 119.800 0.001 0.000 2.230 87 Q HA 0.530 4.870 4.340 -0.000 0.000 0.248 87 Q C -0.637 175.339 176.000 -0.039 0.000 0.915 87 Q CA -0.454 55.334 55.803 -0.024 0.000 0.900 87 Q CB 1.319 30.050 28.738 -0.010 0.000 1.229 87 Q HN 0.487 nan 8.270 nan 0.000 0.439 88 L N 1.246 122.432 121.223 -0.062 0.000 2.469 88 L HA 0.618 4.958 4.340 -0.000 0.000 0.256 88 L C -0.862 175.985 176.870 -0.039 0.000 1.006 88 L CA -1.178 53.625 54.840 -0.061 0.000 0.832 88 L CB 2.218 44.200 42.059 -0.128 0.000 1.421 88 L HN 0.611 nan 8.230 nan 0.000 0.410 89 R N 0.843 121.325 120.500 -0.029 0.000 2.589 89 R HA 0.711 5.051 4.340 -0.000 0.000 0.293 89 R C -1.242 175.042 176.300 -0.026 0.000 0.963 89 R CA -0.812 55.270 56.100 -0.029 0.000 0.905 89 R CB 1.724 32.005 30.300 -0.031 0.000 1.144 89 R HN 0.275 nan 8.270 nan 0.000 0.459 90 I N 4.759 125.303 120.570 -0.043 0.000 2.325 90 I HA 0.102 4.272 4.170 -0.000 0.000 0.291 90 I C 1.142 177.194 176.117 -0.108 0.000 1.019 90 I CA -0.609 60.649 61.300 -0.069 0.000 1.302 90 I CB 0.997 38.903 38.000 -0.157 0.000 1.401 90 I HN 0.807 nan 8.210 nan 0.000 0.485 91 L N 4.477 125.643 121.223 -0.094 0.000 2.189 91 L HA 0.199 4.539 4.340 -0.000 0.000 0.199 91 L C 0.395 177.196 176.870 -0.116 0.000 1.074 91 L CA 0.665 55.448 54.840 -0.096 0.000 0.783 91 L CB 0.026 42.034 42.059 -0.085 0.000 0.955 91 L HN 0.548 nan 8.230 nan 0.000 0.460 92 E N 0.036 120.166 120.200 -0.117 0.000 2.292 92 E HA 0.216 4.566 4.350 -0.000 0.000 0.272 92 E C -1.099 175.400 176.600 -0.168 0.000 0.881 92 E CA -0.377 55.961 56.400 -0.104 0.000 0.754 92 E CB 2.303 32.002 29.700 -0.003 0.000 1.201 92 E HN -0.001 nan 8.360 nan 0.000 0.425 93 Q N 2.188 121.825 119.800 -0.272 0.000 2.390 93 Q HA 0.271 4.611 4.340 -0.000 0.000 0.249 93 Q C -0.996 175.018 176.000 0.023 0.000 0.996 93 Q CA -0.143 55.397 55.803 -0.440 0.000 0.899 93 Q CB 0.981 29.410 28.738 -0.516 0.000 1.216 93 Q HN 0.395 nan 8.270 nan 0.000 0.465 94 S N 3.624 119.520 115.700 0.328 0.000 2.143 94 S HA 0.482 4.952 4.470 -0.000 0.000 0.188 94 S C 0.540 175.332 174.600 0.320 0.000 1.431 94 S CA 0.353 58.736 58.200 0.305 0.000 1.253 94 S CB -0.195 63.207 63.200 0.336 0.000 1.137 94 S HN 1.074 nan 8.310 nan 0.000 0.457 95 G N 3.069 112.024 108.800 0.258 0.000 2.601 95 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.306 95 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.306 95 G C 0.656 175.594 174.900 0.064 0.000 1.172 95 G CA 0.701 45.882 45.100 0.135 0.000 0.966 95 G HN 0.574 nan 8.290 nan 0.000 0.542 96 E N -0.325 119.894 120.200 0.033 0.000 2.170 96 E HA 0.101 4.451 4.350 -0.000 0.000 0.191 96 E C 0.475 176.869 176.600 -0.343 0.000 0.981 96 E CA 0.615 56.937 56.400 -0.131 0.000 0.830 96 E CB 0.187 29.811 29.700 -0.127 0.000 0.775 96 E HN 0.461 nan 8.360 nan 0.000 0.470 97 W N -0.094 121.275 121.300 0.114 0.000 2.496 97 W HA 0.289 4.949 4.660 -0.000 0.000 0.327 97 W C -0.425 176.433 176.519 0.565 0.000 1.086 97 W CA -0.787 56.679 57.345 0.201 0.000 1.222 97 W CB 0.798 30.316 29.460 0.096 0.000 1.304 97 W HN -0.068 nan 8.180 nan 0.000 0.547 98 W N 1.803 123.375 121.300 0.452 0.000 2.781 98 W HA 0.391 5.051 4.660 -0.000 0.000 0.345 98 W C -0.494 176.185 176.519 0.267 0.000 1.085 98 W CA -2.150 55.385 57.345 0.316 0.000 1.198 98 W CB 1.292 30.853 29.460 0.168 0.000 1.423 98 W HN 0.002 nan 8.180 nan 0.000 0.532 99 K N 1.930 122.465 120.400 0.226 0.000 2.285 99 K HA 0.661 4.981 4.320 -0.000 0.000 0.286 99 K C -0.584 175.988 176.600 -0.047 0.000 1.072 99 K CA 0.100 56.271 56.287 -0.194 0.000 0.913 99 K CB 0.419 32.753 32.500 -0.277 0.000 1.067 99 K HN 0.445 nan 8.250 nan 0.000 0.479 100 A N 3.684 126.485 122.820 -0.031 0.000 2.430 100 A HA 0.594 4.914 4.320 -0.000 0.000 0.300 100 A C -1.466 176.113 177.584 -0.008 0.000 1.124 100 A CA -0.722 51.321 52.037 0.010 0.000 0.766 100 A CB 1.441 20.477 19.000 0.061 0.000 1.328 100 A HN 0.674 nan 8.150 nan 0.000 0.424 101 Q N 0.719 120.515 119.800 -0.007 0.000 2.321 101 Q HA 0.503 4.843 4.340 -0.000 0.000 0.270 101 Q C -0.833 175.172 176.000 0.009 0.000 1.032 101 Q CA -0.367 55.436 55.803 0.000 0.000 0.784 101 Q CB 1.711 30.442 28.738 -0.013 0.000 1.264 101 Q HN 0.808 nan 8.270 nan 0.000 0.448 102 S N 3.963 119.682 115.700 0.033 0.000 2.533 102 S HA 0.161 4.631 4.470 -0.000 0.000 0.282 102 S C 1.078 175.693 174.600 0.024 0.000 1.304 102 S CA -0.299 57.925 58.200 0.039 0.000 1.063 102 S CB 0.299 63.545 63.200 0.077 0.000 0.881 102 S HN 0.751 nan 8.310 nan 0.000 0.493 103 L N 4.374 125.606 121.223 0.016 0.000 2.552 103 L HA 0.015 4.355 4.340 -0.000 0.000 0.227 103 L C 2.089 178.971 176.870 0.020 0.000 1.146 103 L CA 0.478 55.325 54.840 0.011 0.000 0.858 103 L CB -0.710 41.351 42.059 0.004 0.000 0.969 103 L HN 0.648 nan 8.230 nan 0.000 0.451 104 T N -1.523 113.050 114.554 0.032 0.000 2.866 104 T HA -0.090 4.260 4.350 -0.000 0.000 0.250 104 T C 1.836 176.557 174.700 0.035 0.000 1.033 104 T CA 1.735 63.857 62.100 0.036 0.000 1.145 104 T CB -0.017 68.881 68.868 0.049 0.000 0.866 104 T HN 0.425 nan 8.240 nan 0.000 0.434 105 T N -1.521 113.058 114.554 0.041 0.000 3.044 105 T HA 0.440 4.790 4.350 -0.000 0.000 0.260 105 T C 1.752 176.471 174.700 0.031 0.000 1.019 105 T CA 0.805 62.928 62.100 0.037 0.000 0.921 105 T CB 0.135 69.030 68.868 0.046 0.000 1.053 105 T HN 0.504 nan 8.240 nan 0.000 0.533 106 G N 1.516 110.333 108.800 0.028 0.000 2.175 106 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.265 106 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.265 106 G C -0.089 174.825 174.900 0.023 0.000 0.979 106 G CA 0.545 45.657 45.100 0.020 0.000 0.663 106 G HN 0.963 nan 8.290 nan 0.000 0.533 107 Q N 0.418 120.240 119.800 0.036 0.000 2.340 107 Q HA 0.529 4.869 4.340 -0.000 0.000 0.249 107 Q C 0.202 176.226 176.000 0.041 0.000 0.957 107 Q CA -0.062 55.766 55.803 0.042 0.000 0.882 107 Q CB 0.494 29.267 28.738 0.060 0.000 1.235 107 Q HN 0.580 nan 8.270 nan 0.000 0.439 108 E N 0.795 121.012 120.200 0.028 0.000 2.264 108 E HA 0.805 5.155 4.350 -0.000 0.000 0.260 108 E C -0.687 175.923 176.600 0.017 0.000 0.961 108 E CA -0.632 55.769 56.400 0.003 0.000 0.834 108 E CB 1.944 31.622 29.700 -0.036 0.000 1.230 108 E HN 0.863 nan 8.360 nan 0.000 0.412 109 G N 0.084 108.861 108.800 -0.037 0.000 2.337 109 G HA2 0.206 4.166 3.960 -0.000 0.000 0.298 109 G HA3 0.206 4.166 3.960 -0.000 0.000 0.298 109 G C -1.813 173.066 174.900 -0.035 0.000 1.335 109 G CA -1.060 44.041 45.100 0.002 0.000 0.875 109 G HN 0.259 nan 8.290 nan 0.000 0.579 110 F N 0.527 120.625 119.950 0.246 0.000 2.385 110 F HA 0.734 5.261 4.527 -0.000 0.000 0.336 110 F C 1.085 177.189 175.800 0.507 0.000 1.100 110 F CA -0.431 57.782 58.000 0.356 0.000 1.116 110 F CB 1.669 40.846 39.000 0.295 0.000 1.166 110 F HN 0.535 nan 8.300 nan 0.000 0.511 111 I N 1.156 122.125 120.570 0.665 0.000 2.730 111 I HA 0.576 4.746 4.170 -0.000 0.000 0.298 111 I C -2.841 173.239 176.117 -0.062 0.000 1.089 111 I CA -2.856 58.674 61.300 0.384 0.000 1.041 111 I CB 2.462 40.642 38.000 0.299 0.000 1.235 111 I HN 0.215 nan 8.210 nan 0.000 0.423 112 P HA 0.023 nan 4.420 nan 0.000 0.269 112 P C 0.672 177.550 177.300 -0.704 0.000 1.252 112 P CA -0.012 62.380 63.100 -1.180 0.000 0.780 112 P CB 0.362 31.179 31.700 -1.472 0.000 0.829 113 F N 5.923 125.328 119.950 -0.909 0.000 2.141 113 F HA -0.288 4.239 4.527 -0.000 0.000 0.300 113 F C 1.370 176.778 175.800 -0.653 0.000 1.079 113 F CA 1.950 59.263 58.000 -1.146 0.000 1.264 113 F CB -0.850 37.208 39.000 -1.571 0.000 1.011 113 F HN 0.231 nan 8.300 nan 0.000 0.487 114 N N -0.537 117.291 118.700 -1.454 0.000 2.434 114 N HA -0.127 4.613 4.740 -0.000 0.000 0.196 114 N C 0.670 175.952 175.510 -0.380 0.000 1.183 114 N CA 0.264 52.606 53.050 -1.181 0.000 0.849 114 N CB -0.983 36.994 38.487 -0.849 0.000 0.992 114 N HN 0.357 nan 8.380 nan 0.000 0.460 115 F N 0.827 120.473 119.950 -0.508 0.000 2.695 115 F HA 0.224 4.751 4.527 -0.000 0.000 0.303 115 F C 0.949 176.626 175.800 -0.206 0.000 1.091 115 F CA -0.599 57.268 58.000 -0.222 0.000 1.300 115 F CB 0.355 39.336 39.000 -0.032 0.000 1.071 115 F HN -0.064 nan 8.300 nan 0.000 0.578 116 V N -2.609 117.206 119.914 -0.164 0.000 3.158 116 V HA 0.990 5.110 4.120 -0.000 0.000 0.311 116 V C -0.769 175.253 176.094 -0.121 0.000 1.181 116 V CA -1.228 60.987 62.300 -0.142 0.000 1.054 116 V CB 1.277 33.031 31.823 -0.115 0.000 1.085 116 V HN -0.082 nan 8.190 nan 0.000 0.446 117 A N 0.817 123.609 122.820 -0.047 0.000 2.515 117 A HA 0.783 5.103 4.320 -0.000 0.000 0.298 117 A C -0.604 176.996 177.584 0.028 0.000 1.059 117 A CA -0.926 51.120 52.037 0.015 0.000 0.698 117 A CB 1.647 20.653 19.000 0.010 0.000 1.289 117 A HN 1.043 nan 8.150 nan 0.000 0.404 118 K N 1.065 121.483 120.400 0.030 0.000 2.491 118 K HA 0.288 4.608 4.320 -0.000 0.000 0.279 118 K C 0.999 177.522 176.600 -0.129 0.000 1.026 118 K CA 1.008 57.228 56.287 -0.111 0.000 1.070 118 K CB 0.564 32.817 32.500 -0.411 0.000 0.887 118 K HN 0.827 nan 8.250 nan 0.000 0.481 119 A N 4.601 127.359 122.820 -0.104 0.000 2.147 119 A HA 0.048 4.368 4.320 -0.000 0.000 0.211 119 A C 0.191 177.728 177.584 -0.078 0.000 1.160 119 A CA 0.002 52.001 52.037 -0.064 0.000 0.781 119 A CB -0.188 18.788 19.000 -0.039 0.000 0.842 119 A HN 0.796 nan 8.150 nan 0.000 0.475 120 N N 1.195 119.810 118.700 -0.141 0.000 2.345 120 N HA -0.007 4.733 4.740 -0.000 0.000 0.243 120 N C 0.208 175.702 175.510 -0.026 0.000 1.246 120 N CA 0.394 53.384 53.050 -0.099 0.000 0.863 120 N CB 0.419 38.828 38.487 -0.130 0.000 1.096 120 N HN 0.250 nan 8.380 nan 0.000 0.446 121 S N 0.786 116.474 115.700 -0.020 0.000 2.579 121 S HA 0.114 4.584 4.470 -0.000 0.000 0.275 121 S C 1.700 176.257 174.600 -0.071 0.000 1.345 121 S CA -0.544 57.637 58.200 -0.033 0.000 1.031 121 S CB 0.375 63.551 63.200 -0.040 0.000 0.892 121 S HN 0.404 nan 8.310 nan 0.000 0.529 122 L N 2.945 124.026 121.223 -0.237 0.000 2.313 122 L HA 0.028 4.368 4.340 -0.000 0.000 0.214 122 L C 2.218 178.769 176.870 -0.530 0.000 1.119 122 L CA 0.604 55.083 54.840 -0.601 0.000 0.809 122 L CB -0.387 40.965 42.059 -1.179 0.000 0.933 122 L HN 0.593 nan 8.230 nan 0.000 0.449 123 E N 0.489 120.571 120.200 -0.198 0.000 2.070 123 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 123 E C -0.596 175.945 176.600 -0.098 0.000 1.004 123 E CA 1.541 57.970 56.400 0.048 0.000 0.805 123 E CB -1.288 28.443 29.700 0.051 0.000 0.744 123 E HN 0.385 nan 8.360 nan 0.000 0.451 124 P HA -0.032 nan 4.420 nan 0.000 0.234 124 P C -0.437 176.691 177.300 -0.286 0.000 1.167 124 P CA 0.533 63.526 63.100 -0.179 0.000 0.763 124 P CB 0.177 31.803 31.700 -0.123 0.000 0.835 125 E N 0.364 120.292 120.200 -0.454 0.000 2.384 125 E HA 0.029 4.379 4.350 -0.000 0.000 0.266 125 E C -1.550 174.608 176.600 -0.736 0.000 1.012 125 E CA -1.638 54.300 56.400 -0.770 0.000 0.901 125 E CB 0.207 28.969 29.700 -1.564 0.000 0.967 125 E HN 0.114 nan 8.360 nan 0.000 0.435 126 P HA -0.112 nan 4.420 nan 0.000 0.225 126 P C 0.679 177.798 177.300 -0.301 0.000 1.148 126 P CA 1.103 63.995 63.100 -0.346 0.000 0.779 126 P CB 0.073 31.700 31.700 -0.122 0.000 0.780 127 W N -3.973 117.215 121.300 -0.187 0.000 3.005 127 W HA 0.418 5.078 4.660 0.000 0.000 0.374 127 W C -0.500 176.010 176.519 -0.015 0.000 1.076 127 W CA -0.542 56.703 57.345 -0.167 0.000 1.794 127 W CB -0.603 28.651 29.460 -0.345 0.000 1.113 127 W HN -0.175 nan 8.180 nan 0.000 0.584 128 F N 2.179 121.832 119.950 -0.494 0.000 2.421 128 F HA 0.544 5.071 4.527 -0.000 0.000 0.337 128 F C -1.334 174.146 175.800 -0.534 0.000 1.105 128 F CA -2.115 55.699 58.000 -0.310 0.000 1.049 128 F CB 0.792 39.478 39.000 -0.524 0.000 1.139 128 F HN -0.214 nan 8.300 nan 0.000 0.479 129 F N 6.620 126.150 119.950 -0.699 0.000 2.959 129 F HA 0.290 4.817 4.527 -0.000 0.000 0.379 129 F C 0.825 176.205 175.800 -0.700 0.000 1.215 129 F CA -0.773 56.912 58.000 -0.525 0.000 1.190 129 F CB 1.292 40.142 39.000 -0.250 0.000 1.574 129 F HN 0.520 nan 8.300 nan 0.000 0.575 130 K N 1.992 121.940 120.400 -0.752 0.000 2.000 130 K HA -0.176 4.144 4.320 -0.000 0.000 0.218 130 K C 0.033 176.541 176.600 -0.154 0.000 1.053 130 K CA 1.771 57.791 56.287 -0.446 0.000 0.946 130 K CB -0.049 32.378 32.500 -0.122 0.000 0.723 130 K HN 0.574 nan 8.250 nan 0.000 0.446 131 N N 0.743 119.394 118.700 -0.082 0.000 2.918 131 N HA 0.196 4.936 4.740 -0.000 0.000 0.247 131 N C -1.543 173.952 175.510 -0.025 0.000 1.117 131 N CA -0.376 52.653 53.050 -0.036 0.000 1.005 131 N CB 0.709 39.186 38.487 -0.017 0.000 1.297 131 N HN 0.023 nan 8.380 nan 0.000 0.513 132 L N 1.511 122.713 121.223 -0.036 0.000 2.470 132 L HA 0.384 4.724 4.340 -0.000 0.000 0.268 132 L C -0.180 176.659 176.870 -0.052 0.000 0.964 132 L CA -0.539 54.274 54.840 -0.045 0.000 0.839 132 L CB 1.832 43.858 42.059 -0.055 0.000 1.276 132 L HN 0.281 nan 8.230 nan 0.000 0.403 133 S N 3.521 119.186 115.700 -0.059 0.000 2.652 133 S HA 0.412 4.882 4.470 -0.000 0.000 0.270 133 S C 1.140 175.689 174.600 -0.085 0.000 1.243 133 S CA -0.112 58.048 58.200 -0.066 0.000 0.999 133 S CB 1.335 64.499 63.200 -0.060 0.000 0.973 133 S HN 0.813 nan 8.310 nan 0.000 0.544 134 R N 1.618 122.045 120.500 -0.121 0.000 2.091 134 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 134 R C 2.109 178.325 176.300 -0.140 0.000 1.136 134 R CA 2.144 58.119 56.100 -0.209 0.000 0.959 134 R CB -0.482 29.630 30.300 -0.313 0.000 0.856 134 R HN 0.891 nan 8.270 nan 0.000 0.437 135 K N -0.758 119.585 120.400 -0.095 0.000 2.155 135 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 135 K C 1.479 178.054 176.600 -0.042 0.000 1.052 135 K CA 1.495 57.750 56.287 -0.054 0.000 0.948 135 K CB -0.058 32.412 32.500 -0.050 0.000 0.728 135 K HN 0.075 nan 8.250 nan 0.000 0.448 136 D N 1.414 121.780 120.400 -0.057 0.000 2.117 136 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 136 D C 2.052 178.303 176.300 -0.082 0.000 0.982 136 D CA 1.500 55.459 54.000 -0.068 0.000 0.828 136 D CB -0.156 40.597 40.800 -0.078 0.000 0.967 136 D HN 0.371 nan 8.370 nan 0.000 0.464 137 A N 1.236 124.015 122.820 -0.069 0.000 1.883 137 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 137 A C 2.081 179.652 177.584 -0.021 0.000 1.186 137 A CA 1.716 53.715 52.037 -0.062 0.000 0.624 137 A CB -0.624 18.393 19.000 0.030 0.000 0.822 137 A HN 0.240 nan 8.150 nan 0.000 0.444 138 E N -0.974 119.249 120.200 0.038 0.000 2.058 138 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 138 E C 2.301 178.893 176.600 -0.013 0.000 0.997 138 E CA 1.400 57.819 56.400 0.032 0.000 0.801 138 E CB -0.173 29.565 29.700 0.064 0.000 0.746 138 E HN 0.544 nan 8.360 nan 0.000 0.450 139 R N 0.784 121.268 120.500 -0.027 0.000 2.094 139 R HA -0.184 4.156 4.340 -0.000 0.000 0.239 139 R C 2.414 178.684 176.300 -0.050 0.000 1.137 139 R CA 1.742 57.820 56.100 -0.037 0.000 0.943 139 R CB 0.029 30.304 30.300 -0.042 0.000 0.850 139 R HN 0.123 nan 8.270 nan 0.000 0.433 140 Q N 0.056 119.808 119.800 -0.079 0.000 2.083 140 Q HA -0.097 4.243 4.340 -0.000 0.000 0.198 140 Q C 2.370 178.321 176.000 -0.081 0.000 0.969 140 Q CA 1.224 56.968 55.803 -0.099 0.000 0.838 140 Q CB -0.272 28.360 28.738 -0.177 0.000 0.900 140 Q HN 0.401 nan 8.270 nan 0.000 0.436 141 L N 0.357 121.532 121.223 -0.079 0.000 2.042 141 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 141 L C 2.327 179.185 176.870 -0.019 0.000 1.076 141 L CA 0.974 55.786 54.840 -0.047 0.000 0.749 141 L CB -0.354 41.684 42.059 -0.035 0.000 0.893 141 L HN 0.167 nan 8.230 nan 0.000 0.432 142 L N -0.732 120.479 121.223 -0.019 0.000 2.395 142 L HA 0.067 4.407 4.340 -0.000 0.000 0.218 142 L C 1.440 178.307 176.870 -0.004 0.000 1.130 142 L CA -0.373 54.464 54.840 -0.006 0.000 0.826 142 L CB -0.370 41.682 42.059 -0.011 0.000 0.941 142 L HN 0.143 nan 8.230 nan 0.000 0.451 143 A N 1.054 123.866 122.820 -0.015 0.000 2.448 143 A HA 0.270 4.590 4.320 -0.000 0.000 0.239 143 A C -1.994 175.589 177.584 -0.002 0.000 1.080 143 A CA -0.956 51.075 52.037 -0.011 0.000 0.779 143 A CB -0.577 18.410 19.000 -0.022 0.000 1.026 143 A HN -0.022 nan 8.150 nan 0.000 0.499 144 P HA 0.234 nan 4.420 nan 0.000 0.271 144 P C 0.777 178.080 177.300 0.005 0.000 1.233 144 P CA 1.243 64.349 63.100 0.009 0.000 0.789 144 P CB 0.603 32.309 31.700 0.010 0.000 0.951 145 G N -0.223 108.581 108.800 0.008 0.000 2.176 145 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.232 145 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.232 145 G C 0.121 175.023 174.900 0.003 0.000 0.986 145 G CA -0.280 44.822 45.100 0.004 0.000 0.643 145 G HN 0.647 nan 8.290 nan 0.000 0.522 146 N N -0.644 118.060 118.700 0.005 0.000 2.405 146 N HA 0.798 5.538 4.740 -0.000 0.000 0.285 146 N C -0.520 174.996 175.510 0.010 0.000 1.262 146 N CA 0.407 53.461 53.050 0.006 0.000 0.773 146 N CB 2.118 40.609 38.487 0.006 0.000 1.490 146 N HN 0.283 nan 8.380 nan 0.000 0.486 147 T N -1.551 113.000 114.554 -0.005 0.000 2.671 147 T HA 0.279 4.629 4.350 -0.000 0.000 0.300 147 T C -1.414 173.280 174.700 -0.009 0.000 1.238 147 T CA -0.614 61.473 62.100 -0.022 0.000 1.020 147 T CB 0.022 68.791 68.868 -0.166 0.000 1.503 147 T HN 0.637 nan 8.240 nan 0.000 0.497 148 H N 0.077 119.208 119.070 0.101 0.000 3.070 148 H HA 0.460 5.016 4.556 -0.000 0.000 0.313 148 H C 1.295 176.674 175.328 0.084 0.000 0.997 148 H CA 0.638 56.752 56.048 0.111 0.000 1.438 148 H CB 0.093 29.936 29.762 0.135 0.000 1.455 148 H HN 1.106 nan 8.280 nan 0.000 0.575 149 G N 2.058 110.936 108.800 0.130 0.000 2.284 149 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.201 149 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.201 149 G C 0.198 175.204 174.900 0.176 0.000 0.998 149 G CA -0.108 45.052 45.100 0.099 0.000 0.651 149 G HN 0.739 nan 8.290 nan 0.000 0.489 150 S N 1.250 117.044 115.700 0.157 0.000 2.549 150 S HA 0.663 5.133 4.470 -0.000 0.000 0.279 150 S C -0.195 174.573 174.600 0.280 0.000 1.321 150 S CA 0.600 58.916 58.200 0.194 0.000 1.054 150 S CB 0.374 63.621 63.200 0.079 0.000 0.899 150 S HN 1.239 nan 8.310 nan 0.000 0.497 151 F N 1.489 121.468 119.950 0.048 0.000 2.715 151 F HA 0.884 5.411 4.527 -0.000 0.000 0.318 151 F C -1.515 174.362 175.800 0.129 0.000 1.141 151 F CA -1.710 56.323 58.000 0.054 0.000 0.950 151 F CB 0.712 39.725 39.000 0.021 0.000 1.374 151 F HN 0.436 nan 8.300 nan 0.000 0.477 152 L N 0.077 121.346 121.223 0.076 0.000 2.775 152 L HA 0.776 5.116 4.340 -0.000 0.000 0.263 152 L C -2.037 175.016 176.870 0.305 0.000 1.017 152 L CA -0.991 53.918 54.840 0.115 0.000 0.891 152 L CB 1.952 44.036 42.059 0.042 0.000 1.482 152 L HN 0.654 nan 8.230 nan 0.000 0.410 153 I N 1.439 122.272 120.570 0.439 0.000 2.465 153 I HA 0.681 4.851 4.170 -0.000 0.000 0.291 153 I C -0.376 175.941 176.117 0.332 0.000 1.014 153 I CA -0.332 61.225 61.300 0.429 0.000 1.093 153 I CB 1.869 40.222 38.000 0.588 0.000 1.267 153 I HN 0.915 nan 8.210 nan 0.000 0.431 154 R N 3.149 123.810 120.500 0.268 0.000 2.855 154 R HA 0.656 4.996 4.340 -0.000 0.000 0.266 154 R C -0.814 175.646 176.300 0.267 0.000 1.034 154 R CA -1.019 55.164 56.100 0.139 0.000 0.944 154 R CB 1.621 31.959 30.300 0.065 0.000 1.219 154 R HN 0.365 nan 8.270 nan 0.000 0.474 155 E N 0.907 121.199 120.200 0.154 0.000 2.392 155 E HA 0.048 4.398 4.350 -0.000 0.000 0.264 155 E C -0.485 176.111 176.600 -0.007 0.000 1.024 155 E CA -0.073 56.358 56.400 0.052 0.000 0.903 155 E CB 1.172 30.860 29.700 -0.019 0.000 0.963 155 E HN 0.382 nan 8.360 nan 0.000 0.432 156 S N 1.814 117.473 115.700 -0.069 0.000 2.562 156 S HA -0.023 4.447 4.470 -0.000 0.000 0.281 156 S C 0.825 175.392 174.600 -0.055 0.000 1.333 156 S CA -0.165 58.011 58.200 -0.040 0.000 1.052 156 S CB 0.582 63.760 63.200 -0.037 0.000 0.884 156 S HN 0.488 nan 8.310 nan 0.000 0.506 157 E N 2.014 122.183 120.200 -0.051 0.000 2.102 157 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 157 E C 1.945 178.517 176.600 -0.047 0.000 0.971 157 E CA 1.026 57.394 56.400 -0.054 0.000 0.821 157 E CB -0.042 29.618 29.700 -0.067 0.000 0.777 157 E HN 0.827 nan 8.360 nan 0.000 0.460 158 S N -0.158 115.516 115.700 -0.044 0.000 2.522 158 S HA 0.018 4.488 4.470 -0.000 0.000 0.227 158 S C 0.709 175.294 174.600 -0.025 0.000 0.986 158 S CA 0.077 58.258 58.200 -0.033 0.000 0.929 158 S CB 0.262 63.444 63.200 -0.029 0.000 0.769 158 S HN -0.071 nan 8.310 nan 0.000 0.529 159 T N 1.258 115.793 114.554 -0.031 0.000 2.982 159 T HA 0.711 5.061 4.350 -0.000 0.000 0.321 159 T C -0.574 174.094 174.700 -0.054 0.000 1.229 159 T CA -0.451 61.631 62.100 -0.030 0.000 1.044 159 T CB 1.778 70.637 68.868 -0.015 0.000 1.184 159 T HN 0.378 nan 8.240 nan 0.000 0.477 160 A N 0.806 123.596 122.820 -0.051 0.000 2.252 160 A HA 0.811 5.131 4.320 -0.000 0.000 0.305 160 A C 1.503 179.032 177.584 -0.092 0.000 1.097 160 A CA 0.220 52.213 52.037 -0.074 0.000 0.849 160 A CB -0.407 18.566 19.000 -0.044 0.000 1.142 160 A HN 1.962 nan 8.150 nan 0.000 0.499 161 G N -0.476 108.242 108.800 -0.136 0.000 2.196 161 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.268 161 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.268 161 G C 0.561 175.325 174.900 -0.227 0.000 0.975 161 G CA 0.949 45.973 45.100 -0.127 0.000 0.648 161 G HN 1.127 nan 8.290 nan 0.000 0.538 162 S N -0.980 114.535 115.700 -0.308 0.000 2.739 162 S HA 0.913 5.383 4.470 -0.000 0.000 0.306 162 S C -0.611 173.628 174.600 -0.603 0.000 1.115 162 S CA -0.517 57.527 58.200 -0.260 0.000 0.985 162 S CB 1.363 64.549 63.200 -0.025 0.000 1.133 162 S HN 0.351 nan 8.310 nan 0.000 0.541 163 F N 0.153 120.160 119.950 0.095 0.000 2.613 163 F HA 0.609 5.136 4.527 -0.000 0.000 0.314 163 F C 0.194 176.031 175.800 0.063 0.000 1.075 163 F CA -0.724 57.323 58.000 0.079 0.000 0.945 163 F CB 1.961 40.990 39.000 0.049 0.000 1.310 163 F HN 0.338 nan 8.300 nan 0.000 0.467 164 S N 1.539 117.403 115.700 0.273 0.000 2.526 164 S HA 0.655 5.125 4.470 -0.000 0.000 0.293 164 S C -1.611 173.117 174.600 0.213 0.000 1.092 164 S CA -0.561 57.754 58.200 0.191 0.000 0.980 164 S CB 2.061 65.334 63.200 0.122 0.000 1.048 164 S HN 0.512 nan 8.310 nan 0.000 0.483 165 L N 2.633 123.979 121.223 0.204 0.000 2.282 165 L HA 0.682 5.022 4.340 -0.000 0.000 0.288 165 L C -0.570 176.440 176.870 0.234 0.000 1.033 165 L CA 0.379 55.345 54.840 0.211 0.000 0.807 165 L CB 1.215 43.364 42.059 0.150 0.000 1.209 165 L HN 0.573 nan 8.230 nan 0.000 0.423 166 S N 3.887 119.719 115.700 0.221 0.000 2.502 166 S HA 0.809 5.279 4.470 -0.000 0.000 0.304 166 S C -1.256 173.423 174.600 0.132 0.000 1.097 166 S CA -0.543 57.736 58.200 0.132 0.000 1.045 166 S CB 1.834 65.140 63.200 0.177 0.000 1.019 166 S HN 0.652 nan 8.310 nan 0.000 0.481 167 V N 4.071 124.014 119.914 0.048 0.000 2.932 167 V HA 0.602 4.722 4.120 -0.000 0.000 0.307 167 V C -0.987 175.130 176.094 0.038 0.000 1.147 167 V CA -0.962 61.408 62.300 0.117 0.000 0.951 167 V CB 1.997 33.914 31.823 0.157 0.000 1.031 167 V HN 0.887 nan 8.190 nan 0.000 0.426 168 R N 3.561 124.105 120.500 0.073 0.000 2.308 168 R HA 0.500 4.840 4.340 -0.000 0.000 0.305 168 R C -1.157 175.212 176.300 0.115 0.000 1.053 168 R CA -0.123 56.014 56.100 0.062 0.000 0.957 168 R CB 1.149 31.493 30.300 0.074 0.000 1.022 168 R HN 0.942 nan 8.270 nan 0.000 0.461 169 D N 2.419 122.878 120.400 0.099 0.000 2.531 169 D HA 0.303 4.943 4.640 -0.000 0.000 0.244 169 D C -1.463 174.934 176.300 0.163 0.000 1.090 169 D CA -0.490 53.599 54.000 0.148 0.000 0.989 169 D CB 1.161 42.018 40.800 0.095 0.000 1.433 169 D HN 0.292 nan 8.370 nan 0.000 0.492 170 F N 0.598 120.553 119.950 0.008 0.000 2.461 170 F HA 0.539 5.066 4.527 -0.000 0.000 0.337 170 F C -0.364 175.414 175.800 -0.038 0.000 1.079 170 F CA -0.138 57.837 58.000 -0.041 0.000 1.032 170 F CB 1.395 40.303 39.000 -0.153 0.000 1.327 170 F HN 0.164 nan 8.300 nan 0.000 0.491 171 D N 0.930 121.157 120.400 -0.289 0.000 2.706 171 D HA 0.032 4.672 4.640 -0.000 0.000 0.227 171 D C -0.418 175.806 176.300 -0.127 0.000 1.233 171 D CA -0.298 53.630 54.000 -0.120 0.000 0.768 171 D CB 2.120 42.820 40.800 -0.166 0.000 1.490 171 D HN 0.670 nan 8.370 nan 0.000 0.458 172 Q N 1.562 121.374 119.800 0.019 0.000 2.123 172 Q HA -0.096 4.244 4.340 -0.000 0.000 0.199 172 Q C 1.106 177.090 176.000 -0.027 0.000 0.966 172 Q CA 1.106 56.938 55.803 0.047 0.000 0.845 172 Q CB 0.281 29.050 28.738 0.052 0.000 0.907 172 Q HN 0.412 nan 8.270 nan 0.000 0.439 173 N N 0.278 118.946 118.700 -0.054 0.000 2.063 173 N HA -0.090 4.650 4.740 -0.000 0.000 0.192 173 N C 0.410 175.857 175.510 -0.106 0.000 1.071 173 N CA 1.036 54.049 53.050 -0.062 0.000 0.858 173 N CB -0.305 38.150 38.487 -0.053 0.000 1.050 173 N HN 0.188 nan 8.380 nan 0.000 0.434 174 Q N 0.458 120.172 119.800 -0.143 0.000 2.235 174 Q HA 0.398 4.738 4.340 -0.000 0.000 0.250 174 Q C 0.740 176.533 176.000 -0.344 0.000 0.909 174 Q CA -0.417 55.278 55.803 -0.180 0.000 0.910 174 Q CB 1.178 29.834 28.738 -0.136 0.000 1.223 174 Q HN 0.317 nan 8.270 nan 0.000 0.432 175 G N 1.925 110.495 108.800 -0.383 0.000 2.466 175 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.204 175 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.204 175 G C -0.120 174.382 174.900 -0.664 0.000 1.600 175 G CA -0.326 44.350 45.100 -0.707 0.000 1.038 175 G HN 0.572 nan 8.290 nan 0.000 0.515 176 E N 0.249 120.210 120.200 -0.399 0.000 2.502 176 E HA 0.202 4.552 4.350 -0.000 0.000 0.261 176 E C 0.467 176.994 176.600 -0.121 0.000 0.974 176 E CA 0.275 56.599 56.400 -0.126 0.000 0.936 176 E CB 0.862 30.588 29.700 0.043 0.000 0.926 176 E HN 0.468 nan 8.360 nan 0.000 0.459 177 V N -1.055 118.810 119.914 -0.081 0.000 3.167 177 V HA 0.667 4.787 4.120 -0.000 0.000 0.310 177 V C -0.384 175.664 176.094 -0.076 0.000 1.207 177 V CA -1.111 61.138 62.300 -0.084 0.000 1.059 177 V CB 2.288 34.051 31.823 -0.101 0.000 1.079 177 V HN 0.295 nan 8.190 nan 0.000 0.446 178 V N 1.967 121.808 119.914 -0.121 0.000 2.380 178 V HA 0.502 4.622 4.120 -0.000 0.000 0.286 178 V C -0.213 175.636 176.094 -0.407 0.000 1.015 178 V CA -0.648 61.521 62.300 -0.218 0.000 0.834 178 V CB 1.356 33.063 31.823 -0.194 0.000 1.009 178 V HN 0.886 nan 8.190 nan 0.000 0.428 179 K N 3.500 123.661 120.400 -0.397 0.000 2.144 179 K HA 0.547 4.867 4.320 -0.000 0.000 0.270 179 K C -0.637 175.501 176.600 -0.770 0.000 1.005 179 K CA -0.540 55.439 56.287 -0.514 0.000 0.932 179 K CB 1.113 33.387 32.500 -0.377 0.000 1.021 179 K HN 0.617 nan 8.250 nan 0.000 0.462 180 H N 2.000 120.807 119.070 -0.438 0.000 2.547 180 H HA 0.288 4.844 4.556 -0.000 0.000 0.342 180 H C -0.888 174.164 175.328 -0.460 0.000 1.048 180 H CA -0.458 55.408 56.048 -0.304 0.000 1.204 180 H CB 0.906 30.573 29.762 -0.158 0.000 1.493 180 H HN 0.442 nan 8.280 nan 0.000 0.511 181 Y N 1.169 121.515 120.300 0.076 0.000 2.364 181 Y HA 0.197 4.747 4.550 -0.000 0.000 0.340 181 Y C 0.637 176.557 175.900 0.034 0.000 0.975 181 Y CA -0.847 57.266 58.100 0.023 0.000 1.089 181 Y CB 1.744 40.174 38.460 -0.051 0.000 1.192 181 Y HN 0.255 nan 8.280 nan 0.000 0.454 182 K N 4.354 124.848 120.400 0.157 0.000 2.312 182 K HA 0.338 4.658 4.320 -0.000 0.000 0.287 182 K C -0.747 175.896 176.600 0.072 0.000 1.062 182 K CA -0.134 56.212 56.287 0.098 0.000 0.934 182 K CB 0.415 32.950 32.500 0.058 0.000 1.027 182 K HN 0.744 nan 8.250 nan 0.000 0.478 183 I N 6.670 127.299 120.570 0.098 0.000 2.294 183 I HA 0.122 4.292 4.170 -0.000 0.000 0.295 183 I C 0.769 176.943 176.117 0.096 0.000 1.098 183 I CA -0.302 61.049 61.300 0.085 0.000 1.277 183 I CB 0.358 38.436 38.000 0.130 0.000 1.434 183 I HN 0.252 nan 8.210 nan 0.000 0.498 184 R N 4.506 124.925 120.500 -0.136 0.000 2.543 184 R HA 0.221 4.561 4.340 -0.000 0.000 0.277 184 R C -0.384 175.921 176.300 0.009 0.000 1.074 184 R CA -0.550 55.442 56.100 -0.181 0.000 1.076 184 R CB 0.341 30.304 30.300 -0.562 0.000 0.993 184 R HN 0.474 nan 8.270 nan 0.000 0.459 185 N N 0.647 119.428 118.700 0.135 0.000 2.463 185 N HA 0.304 5.044 4.740 -0.000 0.000 0.270 185 N C -1.005 174.581 175.510 0.125 0.000 1.205 185 N CA -0.364 52.767 53.050 0.134 0.000 0.974 185 N CB 0.572 39.129 38.487 0.115 0.000 1.197 185 N HN 0.236 nan 8.380 nan 0.000 0.504 186 L N 0.618 121.846 121.223 0.008 0.000 2.341 186 L HA 0.347 4.687 4.340 -0.000 0.000 0.267 186 L C 0.855 177.714 176.870 -0.018 0.000 1.009 186 L CA -0.252 54.619 54.840 0.052 0.000 0.819 186 L CB 1.661 43.749 42.059 0.048 0.000 1.323 186 L HN 0.579 nan 8.230 nan 0.000 0.425 187 D N 0.940 121.341 120.400 0.002 0.000 2.137 187 D HA -0.243 4.397 4.640 -0.000 0.000 0.189 187 D C 0.882 177.164 176.300 -0.029 0.000 0.998 187 D CA 2.347 56.341 54.000 -0.009 0.000 0.839 187 D CB 0.028 40.824 40.800 -0.006 0.000 0.962 187 D HN 0.766 nan 8.370 nan 0.000 0.446 188 N N -0.036 118.640 118.700 -0.039 0.000 2.627 188 N HA 0.017 4.757 4.740 -0.000 0.000 0.196 188 N C 1.245 176.712 175.510 -0.072 0.000 1.268 188 N CA 1.224 54.246 53.050 -0.045 0.000 0.904 188 N CB -0.007 38.453 38.487 -0.044 0.000 1.016 188 N HN 0.319 nan 8.380 nan 0.000 0.448 189 G N -2.415 106.321 108.800 -0.108 0.000 2.213 189 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.236 189 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.236 189 G C 0.527 175.177 174.900 -0.417 0.000 0.991 189 G CA -0.056 44.931 45.100 -0.188 0.000 0.629 189 G HN 0.796 nan 8.290 nan 0.000 0.517 190 G N -0.535 108.095 108.800 -0.285 0.000 2.744 190 G HA2 0.496 4.456 3.960 -0.000 0.000 0.257 190 G HA3 0.496 4.456 3.960 -0.000 0.000 0.257 190 G C -0.235 174.357 174.900 -0.512 0.000 1.244 190 G CA 0.280 45.216 45.100 -0.274 0.000 0.916 190 G HN 0.517 nan 8.290 nan 0.000 0.564 191 F N -1.770 118.342 119.950 0.270 0.000 2.650 191 F HA 0.683 5.210 4.527 -0.000 0.000 0.320 191 F C -0.397 175.684 175.800 0.467 0.000 1.091 191 F CA -0.609 57.570 58.000 0.298 0.000 0.962 191 F CB 2.327 41.461 39.000 0.223 0.000 1.363 191 F HN 0.734 nan 8.300 nan 0.000 0.482 192 Y N -1.214 119.374 120.300 0.480 0.000 2.661 192 Y HA 0.505 5.055 4.550 -0.000 0.000 0.339 192 Y C -1.346 174.739 175.900 0.308 0.000 1.186 192 Y CA -1.233 57.117 58.100 0.415 0.000 1.137 192 Y CB 0.293 38.904 38.460 0.252 0.000 1.354 192 Y HN 0.469 nan 8.280 nan 0.000 0.469 193 I N 1.175 121.917 120.570 0.286 0.000 3.445 193 I HA 0.140 4.310 4.170 -0.000 0.000 0.288 193 I C 0.535 176.802 176.117 0.250 0.000 1.198 193 I CA 0.618 61.974 61.300 0.094 0.000 1.417 193 I CB 0.799 38.782 38.000 -0.028 0.000 1.205 193 I HN 0.604 nan 8.210 nan 0.000 0.448 194 S N 1.193 117.175 115.700 0.471 0.000 2.532 194 S HA 0.374 4.844 4.470 -0.000 0.000 0.299 194 S C -1.965 172.873 174.600 0.396 0.000 1.105 194 S CA -1.638 56.805 58.200 0.405 0.000 1.018 194 S CB 1.614 64.971 63.200 0.262 0.000 1.021 194 S HN -0.110 nan 8.310 nan 0.000 0.483 195 P HA -0.120 nan 4.420 nan 0.000 0.223 195 P C 1.027 178.264 177.300 -0.106 0.000 1.144 195 P CA 0.742 63.739 63.100 -0.172 0.000 0.783 195 P CB 0.082 31.703 31.700 -0.132 0.000 0.771 196 R N -0.382 120.122 120.500 0.006 0.000 2.127 196 R HA -0.037 4.303 4.340 -0.000 0.000 0.238 196 R C 0.545 176.798 176.300 -0.080 0.000 1.134 196 R CA 0.956 57.045 56.100 -0.018 0.000 0.975 196 R CB -0.390 29.932 30.300 0.037 0.000 0.865 196 R HN 0.300 nan 8.270 nan 0.000 0.447 197 I N -0.124 120.407 120.570 -0.066 0.000 2.512 197 I HA 0.143 4.313 4.170 -0.000 0.000 0.287 197 I C -0.066 175.858 176.117 -0.322 0.000 1.069 197 I CA -0.691 60.447 61.300 -0.270 0.000 1.056 197 I CB 2.137 39.919 38.000 -0.364 0.000 1.229 197 I HN -0.112 nan 8.210 nan 0.000 0.429 198 T N 1.224 115.472 114.554 -0.510 0.000 2.952 198 T HA 0.841 5.191 4.350 -0.000 0.000 0.286 198 T C -0.664 173.573 174.700 -0.773 0.000 1.024 198 T CA -0.627 61.265 62.100 -0.347 0.000 1.029 198 T CB 1.418 70.166 68.868 -0.199 0.000 1.094 198 T HN 0.210 nan 8.240 nan 0.000 0.515 199 F N 0.567 120.585 119.950 0.112 0.000 2.588 199 F HA 0.485 5.012 4.527 -0.000 0.000 0.310 199 F C -1.756 174.108 175.800 0.106 0.000 1.082 199 F CA -2.333 55.728 58.000 0.101 0.000 0.929 199 F CB 2.334 41.434 39.000 0.166 0.000 1.254 199 F HN 0.349 nan 8.300 nan 0.000 0.455 200 P HA 0.149 nan 4.420 nan 0.000 0.224 200 P C 0.225 177.666 177.300 0.236 0.000 1.157 200 P CA 0.801 63.976 63.100 0.125 0.000 0.799 200 P CB 0.944 32.663 31.700 0.032 0.000 0.809 201 G N -1.055 107.968 108.800 0.371 0.000 2.704 201 G HA2 0.378 4.338 3.960 -0.000 0.000 0.293 201 G HA3 0.378 4.338 3.960 -0.000 0.000 0.293 201 G C 0.321 175.428 174.900 0.345 0.000 1.421 201 G CA -0.616 44.753 45.100 0.449 0.000 0.870 201 G HN -0.062 nan 8.290 nan 0.000 0.492 202 L N 0.272 121.553 121.223 0.097 0.000 2.187 202 L HA -0.135 4.205 4.340 -0.000 0.000 0.213 202 L C 2.526 179.342 176.870 -0.090 0.000 1.100 202 L CA 0.900 55.615 54.840 -0.208 0.000 0.765 202 L CB -0.343 41.412 42.059 -0.506 0.000 0.904 202 L HN 0.625 nan 8.230 nan 0.000 0.437 203 H N 0.195 119.323 119.070 0.098 0.000 2.270 203 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 203 H C 2.248 177.610 175.328 0.058 0.000 1.077 203 H CA 1.871 58.032 56.048 0.188 0.000 1.294 203 H CB 0.115 30.006 29.762 0.214 0.000 1.371 203 H HN 0.303 nan 8.280 nan 0.000 0.491 204 E N 0.970 121.312 120.200 0.236 0.000 2.085 204 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 204 E C 2.425 178.939 176.600 -0.144 0.000 0.994 204 E CA 0.596 57.114 56.400 0.197 0.000 0.801 204 E CB -0.540 29.379 29.700 0.366 0.000 0.743 204 E HN 0.352 nan 8.360 nan 0.000 0.453 205 L N 0.040 120.960 121.223 -0.506 0.000 2.012 205 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 205 L C 2.020 178.577 176.870 -0.521 0.000 1.073 205 L CA 1.250 55.397 54.840 -1.154 0.000 0.748 205 L CB -0.163 41.481 42.059 -0.690 0.000 0.891 205 L HN 0.045 nan 8.230 nan 0.000 0.431 206 V N 0.171 119.823 119.914 -0.437 0.000 2.343 206 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 206 V C 2.756 178.680 176.094 -0.284 0.000 1.051 206 V CA 2.184 64.194 62.300 -0.482 0.000 1.036 206 V CB -0.883 30.379 31.823 -0.935 0.000 0.654 206 V HN 0.524 nan 8.190 nan 0.000 0.451 207 R N -0.458 119.958 120.500 -0.139 0.000 2.083 207 R HA -0.261 4.079 4.340 -0.000 0.000 0.237 207 R C 2.431 178.699 176.300 -0.052 0.000 1.137 207 R CA 2.381 58.466 56.100 -0.024 0.000 0.951 207 R CB -0.477 29.884 30.300 0.102 0.000 0.851 207 R HN 0.705 nan 8.270 nan 0.000 0.434 208 H N -0.511 118.459 119.070 -0.166 0.000 2.267 208 H HA -0.189 4.367 4.556 -0.000 0.000 0.297 208 H C 1.217 176.358 175.328 -0.311 0.000 1.080 208 H CA 2.417 58.336 56.048 -0.215 0.000 1.278 208 H CB -0.456 29.159 29.762 -0.245 0.000 1.365 208 H HN 0.291 nan 8.280 nan 0.000 0.489 209 Y N 0.148 120.256 120.300 -0.320 0.000 2.578 209 Y HA 0.006 4.556 4.550 -0.000 0.000 0.297 209 Y C 2.275 177.943 175.900 -0.388 0.000 1.176 209 Y CA 1.012 58.877 58.100 -0.393 0.000 1.315 209 Y CB -0.159 38.093 38.460 -0.347 0.000 1.031 209 Y HN 0.409 nan 8.280 nan 0.000 0.524 210 T N -4.174 110.245 114.554 -0.226 0.000 3.057 210 T HA 0.023 4.373 4.350 -0.000 0.000 0.254 210 T C 1.058 175.672 174.700 -0.144 0.000 1.094 210 T CA 0.774 62.749 62.100 -0.209 0.000 1.088 210 T CB -0.134 68.641 68.868 -0.155 0.000 0.934 210 T HN 0.245 nan 8.240 nan 0.000 0.497 211 N N 1.145 119.743 118.700 -0.170 0.000 2.184 211 N HA 0.567 5.307 4.740 -0.000 0.000 0.206 211 N C -0.137 175.270 175.510 -0.171 0.000 1.151 211 N CA 0.041 53.010 53.050 -0.135 0.000 0.878 211 N CB 1.078 39.503 38.487 -0.102 0.000 1.014 211 N HN 0.516 nan 8.380 nan 0.000 0.512 212 A N -0.281 122.385 122.820 -0.256 0.000 2.577 212 A HA 0.533 4.853 4.320 -0.000 0.000 0.297 212 A C -0.069 177.400 177.584 -0.191 0.000 1.060 212 A CA -0.592 51.297 52.037 -0.246 0.000 0.697 212 A CB 0.665 19.450 19.000 -0.360 0.000 1.281 212 A HN 0.052 nan 8.150 nan 0.000 0.402 213 S N 0.781 116.444 115.700 -0.062 0.000 2.539 213 S HA 0.081 4.551 4.470 -0.000 0.000 0.221 213 S C 0.198 174.863 174.600 0.109 0.000 0.987 213 S CA 0.588 58.814 58.200 0.044 0.000 0.929 213 S CB -0.391 62.812 63.200 0.005 0.000 0.832 213 S HN 0.942 nan 8.310 nan 0.000 0.492 214 D N 1.786 122.234 120.400 0.080 0.000 3.630 214 D HA 0.108 4.748 4.640 -0.000 0.000 0.263 214 D C 1.135 177.555 176.300 0.200 0.000 1.483 214 D CA 1.370 55.444 54.000 0.123 0.000 1.036 214 D CB -0.989 39.886 40.800 0.124 0.000 1.204 214 D HN 0.634 nan 8.370 nan 0.000 0.644 215 G N 1.760 110.626 108.800 0.111 0.000 2.545 215 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.195 215 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.195 215 G C 0.226 175.104 174.900 -0.036 0.000 1.009 215 G CA -0.100 45.041 45.100 0.069 0.000 0.703 215 G HN 0.498 nan 8.290 nan 0.000 0.479 216 L N 0.956 122.133 121.223 -0.076 0.000 2.352 216 L HA 0.415 4.755 4.340 -0.000 0.000 0.269 216 L C 1.916 178.780 176.870 -0.010 0.000 1.034 216 L CA -0.911 53.839 54.840 -0.151 0.000 0.806 216 L CB 1.287 43.161 42.059 -0.309 0.000 1.244 216 L HN 0.220 nan 8.230 nan 0.000 0.447 217 C N -0.853 118.478 119.300 0.053 0.000 2.432 217 C HA -0.041 4.419 4.460 -0.000 0.000 0.277 217 C C 1.415 176.433 174.990 0.047 0.000 1.249 217 C CA 0.547 59.604 59.018 0.066 0.000 1.725 217 C CB -0.634 27.162 27.740 0.094 0.000 2.028 217 C HN 0.862 nan 8.230 nan 0.000 0.477 218 T N -1.115 113.462 114.554 0.039 0.000 2.888 218 T HA 0.460 4.810 4.350 -0.000 0.000 0.288 218 T C -0.802 173.884 174.700 -0.023 0.000 1.063 218 T CA -0.646 61.472 62.100 0.031 0.000 1.010 218 T CB 0.947 69.862 68.868 0.078 0.000 1.214 218 T HN 0.270 nan 8.240 nan 0.000 0.533 219 R N 1.196 121.678 120.500 -0.030 0.000 2.500 219 R HA 0.458 4.798 4.340 -0.000 0.000 0.277 219 R C -0.200 176.003 176.300 -0.162 0.000 1.026 219 R CA -0.698 55.348 56.100 -0.090 0.000 1.058 219 R CB 0.606 30.864 30.300 -0.070 0.000 1.078 219 R HN 0.500 nan 8.270 nan 0.000 0.509 220 L N 2.812 123.825 121.223 -0.350 0.000 2.415 220 L HA 0.034 4.374 4.340 -0.000 0.000 0.269 220 L C 0.975 177.655 176.870 -0.316 0.000 1.244 220 L CA -0.002 54.403 54.840 -0.725 0.000 1.113 220 L CB 0.198 41.281 42.059 -1.628 0.000 1.352 220 L HN 0.755 nan 8.230 nan 0.000 0.433 221 S N 2.317 118.004 115.700 -0.022 0.000 2.368 221 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 221 S C 0.637 175.359 174.600 0.202 0.000 1.029 221 S CA 0.982 59.226 58.200 0.074 0.000 0.988 221 S CB -0.003 63.227 63.200 0.049 0.000 0.838 221 S HN 0.720 nan 8.310 nan 0.000 0.462 222 R N 0.100 120.827 120.500 0.378 0.000 2.604 222 R HA 0.344 4.684 4.340 -0.000 0.000 0.261 222 R C -3.625 172.787 176.300 0.186 0.000 1.080 222 R CA -1.902 54.385 56.100 0.312 0.000 0.917 222 R CB 0.555 30.939 30.300 0.141 0.000 1.252 222 R HN -0.073 nan 8.270 nan 0.000 0.456 223 P HA -0.041 nan 4.420 nan 0.000 0.268 223 P C 0.186 177.452 177.300 -0.056 0.000 1.205 223 P CA -0.322 62.637 63.100 -0.234 0.000 0.771 223 P CB 0.688 32.373 31.700 -0.026 0.000 0.858 224 C N 4.307 123.569 119.300 -0.063 0.000 2.597 224 C HA 0.001 4.461 4.460 -0.000 0.000 0.412 224 C C 0.438 175.451 174.990 0.039 0.000 1.348 224 C CA 0.250 59.247 59.018 -0.035 0.000 1.769 224 C CB -1.180 26.456 27.740 -0.173 0.000 2.641 224 C HN 0.481 nan 8.230 nan 0.000 0.612 225 Q N 3.266 123.070 119.800 0.008 0.000 2.301 225 Q HA 0.467 4.807 4.340 -0.000 0.000 0.267 225 Q C 0.327 176.331 176.000 0.007 0.000 1.035 225 Q CA -0.207 55.614 55.803 0.030 0.000 0.856 225 Q CB 1.838 30.588 28.738 0.021 0.000 1.337 225 Q HN 0.903 nan 8.270 nan 0.000 0.450 226 T N 0.000 114.571 114.554 0.028 0.000 3.816 226 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 226 T CA 0.000 62.107 62.100 0.012 0.000 1.349 226 T CB 0.000 68.888 68.868 0.034 0.000 0.612 226 T HN 0.000 nan 8.240 nan 0.000 0.658