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 3eu1_1_D DATA FIRST_RESID 2 DATA SEQUENCE MLTAEEKAAV TGFWGKVKVD EVGAEALGRL LVVYPWTQRF FEHFGDLSSA DATA SEQUENCE DAVMNNAKVK AHGKKVLDSF SNGMKHLDDL KGTFAQLSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV VVLARHHGSE FTPLLQAEFQ KVVAGVANAL AHRYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.272 176.300 -0.047 0.000 1.140 2 M CA 0.000 55.269 55.300 -0.051 0.000 0.988 2 M CB 0.000 32.562 32.600 -0.064 0.000 1.302 3 L N 1.707 122.900 121.223 -0.050 0.000 2.438 3 L HA 0.391 4.727 4.340 -0.006 0.000 0.270 3 L C 0.155 177.001 176.870 -0.039 0.000 0.972 3 L CA -0.764 54.047 54.840 -0.048 0.000 0.831 3 L CB 1.877 43.897 42.059 -0.066 0.000 1.273 3 L HN 0.627 nan 8.230 nan 0.000 0.405 4 T N 0.013 114.548 114.554 -0.032 0.000 2.718 4 T HA -0.081 4.265 4.350 -0.006 0.000 0.265 4 T C 1.349 176.033 174.700 -0.027 0.000 1.014 4 T CA 0.357 62.442 62.100 -0.025 0.000 1.172 4 T CB 0.861 69.716 68.868 -0.021 0.000 1.007 4 T HN 0.765 nan 8.240 nan 0.000 0.500 5 A N 2.965 125.771 122.820 -0.023 0.000 2.032 5 A HA -0.122 4.194 4.320 -0.006 0.000 0.221 5 A C 2.283 179.857 177.584 -0.016 0.000 1.165 5 A CA 1.918 53.942 52.037 -0.021 0.000 0.645 5 A CB -0.834 18.156 19.000 -0.017 0.000 0.807 5 A HN 1.063 nan 8.150 nan 0.000 0.453 6 E N -0.049 120.143 120.200 -0.013 0.000 2.110 6 E HA -0.217 4.130 4.350 -0.006 0.000 0.193 6 E C 1.815 178.409 176.600 -0.011 0.000 0.988 6 E CA 1.317 57.712 56.400 -0.008 0.000 0.804 6 E CB -0.165 29.531 29.700 -0.007 0.000 0.745 6 E HN 0.748 nan 8.360 nan 0.000 0.458 7 E N 0.402 120.589 120.200 -0.021 0.000 2.072 7 E HA -0.176 4.170 4.350 -0.006 0.000 0.191 7 E C 2.053 178.628 176.600 -0.041 0.000 0.985 7 E CA 0.793 57.175 56.400 -0.030 0.000 0.801 7 E CB 0.013 29.689 29.700 -0.040 0.000 0.750 7 E HN 0.132 nan 8.360 nan 0.000 0.452 8 K N 0.686 121.060 120.400 -0.044 0.000 2.063 8 K HA -0.170 4.146 4.320 -0.006 0.000 0.208 8 K C 2.026 178.609 176.600 -0.029 0.000 1.048 8 K CA 1.298 57.552 56.287 -0.055 0.000 0.928 8 K CB -0.107 32.365 32.500 -0.048 0.000 0.713 8 K HN 0.061 nan 8.250 nan 0.000 0.442 9 A N 0.391 123.207 122.820 -0.006 0.000 2.070 9 A HA -0.076 4.240 4.320 -0.006 0.000 0.220 9 A C 2.140 179.755 177.584 0.051 0.000 1.159 9 A CA 1.738 53.788 52.037 0.022 0.000 0.656 9 A CB -0.523 18.489 19.000 0.020 0.000 0.800 9 A HN 0.450 nan 8.150 nan 0.000 0.453 10 A N -0.910 121.934 122.820 0.040 0.000 1.874 10 A HA 0.115 4.432 4.320 -0.006 0.000 0.214 10 A C 2.127 179.791 177.584 0.134 0.000 1.189 10 A CA 1.383 53.466 52.037 0.077 0.000 0.615 10 A CB -0.753 18.270 19.000 0.038 0.000 0.830 10 A HN 0.324 nan 8.150 nan 0.000 0.443 11 V N -0.030 119.887 119.914 0.004 0.000 2.626 11 V HA -0.171 3.945 4.120 -0.006 0.000 0.252 11 V C 2.656 178.825 176.094 0.124 0.000 1.067 11 V CA 2.383 64.609 62.300 -0.123 0.000 1.081 11 V CB -0.715 30.787 31.823 -0.536 0.000 0.686 11 V HN 0.629 nan 8.190 nan 0.000 0.468 12 T N -0.220 114.395 114.554 0.100 0.000 2.735 12 T HA -0.022 4.325 4.350 -0.006 0.000 0.256 12 T C 1.933 176.760 174.700 0.212 0.000 1.042 12 T CA 1.278 63.458 62.100 0.134 0.000 1.147 12 T CB -0.640 68.258 68.868 0.051 0.000 0.865 12 T HN 0.561 nan 8.240 nan 0.000 0.421 13 G N 0.770 109.684 108.800 0.190 0.000 2.503 13 G HA2 -0.243 3.714 3.960 -0.006 0.000 0.221 13 G HA3 -0.243 3.714 3.960 -0.006 0.000 0.221 13 G C 1.359 176.430 174.900 0.285 0.000 1.131 13 G CA 0.644 45.861 45.100 0.195 0.000 0.756 13 G HN 0.431 nan 8.290 nan 0.000 0.572 14 F N -0.347 119.728 119.950 0.207 0.000 2.234 14 F HA 0.161 4.684 4.527 -0.007 0.000 0.296 14 F C 2.238 178.189 175.800 0.253 0.000 1.089 14 F CA 0.251 58.393 58.000 0.235 0.000 1.343 14 F CB -0.284 38.938 39.000 0.369 0.000 1.040 14 F HN 0.260 nan 8.300 nan 0.000 0.498 15 W N 1.258 122.609 121.300 0.085 0.000 2.392 15 W HA -0.124 4.532 4.660 -0.007 0.000 0.279 15 W C 2.198 178.637 176.519 -0.134 0.000 1.225 15 W CA 1.251 58.558 57.345 -0.064 0.000 1.233 15 W CB -0.743 28.768 29.460 0.085 0.000 1.122 15 W HN 0.182 nan 8.180 nan 0.000 0.561 16 G N 1.121 109.962 108.800 0.069 0.000 2.505 16 G HA2 -0.327 3.629 3.960 -0.006 0.000 0.220 16 G HA3 -0.327 3.629 3.960 -0.006 0.000 0.220 16 G C 1.271 176.100 174.900 -0.119 0.000 1.145 16 G CA 1.047 46.148 45.100 0.002 0.000 0.761 16 G HN 0.319 nan 8.290 nan 0.000 0.571 17 K N -0.019 120.252 120.400 -0.215 0.000 2.500 17 K HA 0.349 4.666 4.320 -0.006 0.000 0.206 17 K C -0.580 175.805 176.600 -0.359 0.000 1.034 17 K CA -0.312 55.844 56.287 -0.218 0.000 1.179 17 K CB 1.148 33.590 32.500 -0.097 0.000 0.884 17 K HN 0.134 nan 8.250 nan 0.000 0.493 18 V N 2.329 121.890 119.914 -0.589 0.000 2.370 18 V HA 0.137 4.253 4.120 -0.006 0.000 0.283 18 V C 0.121 175.860 176.094 -0.591 0.000 1.023 18 V CA -1.007 60.847 62.300 -0.745 0.000 0.857 18 V CB 1.367 32.393 31.823 -1.328 0.000 0.985 18 V HN 0.107 nan 8.190 nan 0.000 0.443 19 K N 4.425 124.539 120.400 -0.477 0.000 2.155 19 K HA 0.170 4.486 4.320 -0.006 0.000 0.240 19 K C 1.149 177.526 176.600 -0.372 0.000 1.193 19 K CA -0.069 55.995 56.287 -0.373 0.000 1.104 19 K CB 0.342 32.633 32.500 -0.349 0.000 1.558 19 K HN 0.542 nan 8.250 nan 0.000 0.313 20 V N 0.726 120.433 119.914 -0.344 0.000 2.282 20 V HA -0.348 3.768 4.120 -0.006 0.000 0.249 20 V C 1.691 177.711 176.094 -0.123 0.000 1.057 20 V CA 1.934 64.088 62.300 -0.243 0.000 1.032 20 V CB -0.468 31.313 31.823 -0.069 0.000 0.645 20 V HN 0.546 nan 8.190 nan 0.000 0.447 21 D N 0.044 120.389 120.400 -0.092 0.000 2.549 21 D HA -0.258 4.378 4.640 -0.006 0.000 0.199 21 D C 2.241 178.501 176.300 -0.068 0.000 1.034 21 D CA 2.399 56.362 54.000 -0.061 0.000 0.880 21 D CB -0.151 40.608 40.800 -0.067 0.000 1.044 21 D HN 0.629 nan 8.370 nan 0.000 0.469 22 E N -0.482 119.655 120.200 -0.105 0.000 2.170 22 E HA -0.058 4.289 4.350 -0.006 0.000 0.191 22 E C 2.427 179.017 176.600 -0.017 0.000 0.981 22 E CA 0.449 56.808 56.400 -0.067 0.000 0.830 22 E CB 0.102 29.750 29.700 -0.087 0.000 0.775 22 E HN 0.227 nan 8.360 nan 0.000 0.470 23 V N 1.682 121.555 119.914 -0.068 0.000 2.380 23 V HA -0.240 3.876 4.120 -0.006 0.000 0.251 23 V C 2.443 178.531 176.094 -0.011 0.000 1.063 23 V CA 2.082 64.412 62.300 0.049 0.000 1.055 23 V CB -1.257 30.506 31.823 -0.101 0.000 0.657 23 V HN 0.361 nan 8.190 nan 0.000 0.455 24 G N -0.368 108.408 108.800 -0.041 0.000 2.414 24 G HA2 -0.165 3.791 3.960 -0.006 0.000 0.215 24 G HA3 -0.165 3.791 3.960 -0.006 0.000 0.215 24 G C 1.803 176.672 174.900 -0.053 0.000 1.188 24 G CA 1.135 46.213 45.100 -0.038 0.000 0.783 24 G HN 0.618 nan 8.290 nan 0.000 0.537 25 A N 0.882 123.678 122.820 -0.040 0.000 1.869 25 A HA -0.190 4.127 4.320 -0.006 0.000 0.218 25 A C 2.202 179.746 177.584 -0.067 0.000 1.203 25 A CA 2.307 54.314 52.037 -0.049 0.000 0.638 25 A CB -0.685 18.298 19.000 -0.029 0.000 0.831 25 A HN 0.499 nan 8.150 nan 0.000 0.450 26 E N -0.561 119.611 120.200 -0.046 0.000 2.208 26 E HA 0.023 4.369 4.350 -0.006 0.000 0.193 26 E C 2.056 178.613 176.600 -0.071 0.000 0.988 26 E CA 0.757 57.123 56.400 -0.057 0.000 0.828 26 E CB -0.230 29.442 29.700 -0.047 0.000 0.763 26 E HN 0.558 nan 8.360 nan 0.000 0.478 27 A N 1.342 124.122 122.820 -0.066 0.000 1.835 27 A HA -0.195 4.122 4.320 -0.006 0.000 0.215 27 A C 2.155 179.691 177.584 -0.080 0.000 1.199 27 A CA 1.512 53.509 52.037 -0.067 0.000 0.615 27 A CB -0.929 18.031 19.000 -0.067 0.000 0.838 27 A HN 0.391 nan 8.150 nan 0.000 0.444 28 L N 0.028 121.179 121.223 -0.120 0.000 2.046 28 L HA -0.025 4.312 4.340 -0.006 0.000 0.208 28 L C 2.421 179.180 176.870 -0.185 0.000 1.077 28 L CA 2.463 57.194 54.840 -0.182 0.000 0.747 28 L CB -1.031 40.852 42.059 -0.293 0.000 0.896 28 L HN 0.351 nan 8.230 nan 0.000 0.432 29 G N -0.682 108.020 108.800 -0.164 0.000 2.514 29 G HA2 -0.332 3.624 3.960 -0.006 0.000 0.217 29 G HA3 -0.332 3.624 3.960 -0.006 0.000 0.217 29 G C 1.778 176.616 174.900 -0.103 0.000 1.198 29 G CA 0.975 45.992 45.100 -0.138 0.000 0.780 29 G HN 0.393 nan 8.290 nan 0.000 0.565 30 R N -0.530 119.922 120.500 -0.080 0.000 2.105 30 R HA -0.063 4.273 4.340 -0.006 0.000 0.239 30 R C 2.516 178.800 176.300 -0.028 0.000 1.135 30 R CA 1.326 57.391 56.100 -0.058 0.000 0.967 30 R CB -0.387 29.884 30.300 -0.048 0.000 0.861 30 R HN 0.427 nan 8.270 nan 0.000 0.442 31 L N 0.814 122.033 121.223 -0.007 0.000 2.023 31 L HA -0.101 4.236 4.340 -0.006 0.000 0.205 31 L C 1.886 178.756 176.870 -0.001 0.000 1.073 31 L CA 1.589 56.469 54.840 0.068 0.000 0.745 31 L CB -0.607 41.466 42.059 0.023 0.000 0.900 31 L HN 0.075 nan 8.230 nan 0.000 0.435 32 L N -1.014 120.165 121.223 -0.074 0.000 2.013 32 L HA -0.245 4.092 4.340 -0.006 0.000 0.212 32 L C 2.522 179.328 176.870 -0.105 0.000 1.073 32 L CA 1.523 56.307 54.840 -0.093 0.000 0.753 32 L CB -0.689 41.288 42.059 -0.138 0.000 0.890 32 L HN 0.143 nan 8.230 nan 0.000 0.432 33 V N -1.089 118.760 119.914 -0.107 0.000 2.490 33 V HA -0.220 3.896 4.120 -0.006 0.000 0.250 33 V C 1.955 177.945 176.094 -0.173 0.000 1.061 33 V CA 1.578 63.808 62.300 -0.117 0.000 1.064 33 V CB 0.069 31.832 31.823 -0.101 0.000 0.670 33 V HN 0.282 nan 8.190 nan 0.000 0.461 34 V N -2.601 117.175 119.914 -0.230 0.000 3.621 34 V HA 0.166 4.282 4.120 -0.006 0.000 0.263 34 V C 0.270 175.847 176.094 -0.861 0.000 1.272 34 V CA 0.232 62.271 62.300 -0.436 0.000 1.080 34 V CB -0.149 31.428 31.823 -0.411 0.000 0.816 34 V HN 0.548 nan 8.190 nan 0.000 0.451 35 Y N -0.289 119.761 120.300 -0.418 0.000 2.658 35 Y HA 0.398 4.943 4.550 -0.008 0.000 0.362 35 Y C -1.822 173.532 175.900 -0.910 0.000 1.017 35 Y CA -2.467 55.073 58.100 -0.933 0.000 1.134 35 Y CB 0.680 38.530 38.460 -1.018 0.000 1.144 35 Y HN 0.104 nan 8.280 nan 0.000 0.655 36 P HA -0.280 nan 4.420 nan 0.000 0.219 36 P C 1.454 178.700 177.300 -0.091 0.000 1.158 36 P CA 2.604 65.604 63.100 -0.167 0.000 0.895 36 P CB -0.073 31.613 31.700 -0.023 0.000 0.792 37 W N -1.095 120.247 121.300 0.069 0.000 2.313 37 W HA -0.185 4.474 4.660 -0.001 0.000 0.293 37 W C 1.687 178.198 176.519 -0.013 0.000 1.216 37 W CA 1.625 58.978 57.345 0.015 0.000 1.223 37 W CB -2.702 26.772 29.460 0.023 0.000 1.138 37 W HN -0.159 nan 8.180 nan 0.000 0.535 38 T N 1.316 115.816 114.554 -0.089 0.000 2.635 38 T HA -0.355 3.992 4.350 -0.006 0.000 0.267 38 T C 1.658 176.499 174.700 0.235 0.000 1.040 38 T CA 2.586 64.774 62.100 0.148 0.000 1.156 38 T CB -0.680 68.204 68.868 0.027 0.000 0.863 38 T HN 0.403 nan 8.240 nan 0.000 0.430 39 Q N 0.501 120.374 119.800 0.122 0.000 2.066 39 Q HA -0.326 4.010 4.340 -0.006 0.000 0.216 39 Q C 2.409 178.478 176.000 0.116 0.000 1.035 39 Q CA 2.188 58.077 55.803 0.144 0.000 0.897 39 Q CB -0.378 28.392 28.738 0.054 0.000 1.010 39 Q HN 0.411 nan 8.270 nan 0.000 0.416 40 R N -0.200 120.274 120.500 -0.044 0.000 2.224 40 R HA -0.251 4.085 4.340 -0.006 0.000 0.255 40 R C 2.048 178.238 176.300 -0.183 0.000 1.130 40 R CA 2.353 58.351 56.100 -0.170 0.000 0.957 40 R CB -0.463 29.652 30.300 -0.309 0.000 0.907 40 R HN 0.263 nan 8.270 nan 0.000 0.446 41 F N -1.248 118.704 119.950 0.003 0.000 2.494 41 F HA -0.086 4.438 4.527 -0.005 0.000 0.298 41 F C 0.904 176.399 175.800 -0.509 0.000 1.106 41 F CA 0.669 58.539 58.000 -0.216 0.000 1.452 41 F CB -0.015 38.792 39.000 -0.321 0.000 1.085 41 F HN -0.040 nan 8.300 nan 0.000 0.569 42 F N -0.357 119.706 119.950 0.189 0.000 2.831 42 F HA 0.240 4.764 4.527 -0.006 0.000 0.355 42 F C 1.230 177.068 175.800 0.064 0.000 1.341 42 F CA -0.712 57.382 58.000 0.156 0.000 1.201 42 F CB -0.138 38.951 39.000 0.148 0.000 1.058 42 F HN -0.041 nan 8.300 nan 0.000 0.514 43 E N -0.110 120.083 120.200 -0.011 0.000 2.501 43 E HA -0.002 4.345 4.350 -0.006 0.000 0.201 43 E C 1.471 178.094 176.600 0.039 0.000 1.016 43 E CA 0.138 56.569 56.400 0.051 0.000 0.920 43 E CB 0.112 29.838 29.700 0.044 0.000 1.023 43 E HN 0.605 nan 8.360 nan 0.000 0.474 44 H N -1.506 117.654 119.070 0.149 0.000 2.539 44 H HA 0.076 4.628 4.556 -0.006 0.000 0.269 44 H C 0.880 176.203 175.328 -0.008 0.000 0.980 44 H CA -0.216 55.846 56.048 0.025 0.000 1.152 44 H CB -0.115 29.606 29.762 -0.069 0.000 1.407 44 H HN 0.168 nan 8.280 nan 0.000 0.564 45 F N 2.191 122.173 119.950 0.053 0.000 2.206 45 F HA 0.176 4.699 4.527 -0.007 0.000 0.298 45 F C 1.818 177.672 175.800 0.091 0.000 1.090 45 F CA 1.554 59.626 58.000 0.119 0.000 1.323 45 F CB 0.340 39.399 39.000 0.099 0.000 1.028 45 F HN 0.527 nan 8.300 nan 0.000 0.492 46 G N -0.769 108.176 108.800 0.240 0.000 2.288 46 G HA2 -0.060 3.896 3.960 -0.006 0.000 0.227 46 G HA3 -0.060 3.896 3.960 -0.006 0.000 0.227 46 G C -1.646 173.326 174.900 0.119 0.000 1.339 46 G CA -0.545 44.645 45.100 0.150 0.000 1.057 46 G HN 0.009 nan 8.290 nan 0.000 0.470 47 D N 0.687 121.139 120.400 0.087 0.000 2.343 47 D HA 0.486 5.123 4.640 -0.006 0.000 0.255 47 D C 0.890 177.222 176.300 0.054 0.000 1.187 47 D CA 0.004 54.041 54.000 0.061 0.000 0.875 47 D CB 0.480 41.306 40.800 0.045 0.000 1.136 47 D HN 0.446 nan 8.370 nan 0.000 0.469 48 L N 3.044 124.292 121.223 0.043 0.000 3.209 48 L HA 0.180 4.516 4.340 -0.006 0.000 0.279 48 L C 1.499 178.372 176.870 0.006 0.000 1.301 48 L CA -0.315 54.536 54.840 0.019 0.000 1.004 48 L CB 0.216 42.284 42.059 0.014 0.000 1.402 48 L HN 0.374 nan 8.230 nan 0.000 0.577 49 S N -1.980 113.726 115.700 0.009 0.000 2.561 49 S HA 0.064 4.531 4.470 -0.006 0.000 0.225 49 S C 0.938 175.535 174.600 -0.005 0.000 0.977 49 S CA 0.306 58.509 58.200 0.004 0.000 0.926 49 S CB -0.113 63.093 63.200 0.009 0.000 0.769 49 S HN 0.505 nan 8.310 nan 0.000 0.533 50 S N -0.129 115.565 115.700 -0.010 0.000 2.900 50 S HA 0.878 5.344 4.470 -0.006 0.000 0.320 50 S C 1.111 175.694 174.600 -0.028 0.000 1.130 50 S CA -0.432 57.757 58.200 -0.018 0.000 0.863 50 S CB 0.806 63.998 63.200 -0.014 0.000 1.295 50 S HN 0.282 nan 8.310 nan 0.000 0.596 51 A N 1.389 124.189 122.820 -0.033 0.000 1.828 51 A HA -0.059 4.257 4.320 -0.006 0.000 0.215 51 A C 1.716 179.278 177.584 -0.036 0.000 1.203 51 A CA 1.985 53.998 52.037 -0.041 0.000 0.614 51 A CB -1.709 17.266 19.000 -0.042 0.000 0.844 51 A HN 0.876 nan 8.150 nan 0.000 0.445 52 D N 0.564 120.948 120.400 -0.028 0.000 2.154 52 D HA -0.259 4.377 4.640 -0.006 0.000 0.190 52 D C 2.124 178.414 176.300 -0.017 0.000 1.003 52 D CA 1.870 55.857 54.000 -0.021 0.000 0.849 52 D CB -1.012 39.778 40.800 -0.015 0.000 0.942 52 D HN 0.472 nan 8.370 nan 0.000 0.446 53 A N 0.853 123.666 122.820 -0.012 0.000 1.909 53 A HA -0.270 4.046 4.320 -0.006 0.000 0.221 53 A C 2.639 180.217 177.584 -0.009 0.000 1.223 53 A CA 2.776 54.811 52.037 -0.003 0.000 0.658 53 A CB -1.022 17.978 19.000 0.000 0.000 0.831 53 A HN 0.218 nan 8.150 nan 0.000 0.462 54 V N -0.706 119.192 119.914 -0.027 0.000 2.249 54 V HA -0.213 3.903 4.120 -0.006 0.000 0.239 54 V C 2.508 178.570 176.094 -0.053 0.000 1.038 54 V CA 1.793 64.064 62.300 -0.049 0.000 1.005 54 V CB -0.704 31.078 31.823 -0.068 0.000 0.646 54 V HN 0.516 nan 8.190 nan 0.000 0.455 55 M N 0.492 120.061 119.600 -0.051 0.000 2.327 55 M HA -0.195 4.282 4.480 -0.006 0.000 0.258 55 M C 1.739 178.020 176.300 -0.032 0.000 1.079 55 M CA 1.461 56.732 55.300 -0.048 0.000 1.056 55 M CB -1.696 30.878 32.600 -0.045 0.000 1.387 55 M HN 0.475 nan 8.290 nan 0.000 0.423 56 N N -0.381 118.307 118.700 -0.020 0.000 2.414 56 N HA -0.037 4.699 4.740 -0.006 0.000 0.189 56 N C 0.542 176.057 175.510 0.009 0.000 1.039 56 N CA -0.031 53.016 53.050 -0.005 0.000 0.889 56 N CB -0.244 38.242 38.487 -0.001 0.000 1.085 56 N HN 0.347 nan 8.380 nan 0.000 0.442 57 N N 1.861 120.572 118.700 0.018 0.000 1.464 57 N HA -0.215 4.522 4.740 -0.006 0.000 0.385 57 N C 0.548 176.095 175.510 0.061 0.000 1.201 57 N CA 0.394 53.472 53.050 0.046 0.000 0.758 57 N CB 0.477 38.991 38.487 0.044 0.000 0.965 57 N HN 0.279 nan 8.380 nan 0.000 0.543 58 A N 4.314 127.188 122.820 0.089 0.000 2.072 58 A HA -0.076 4.240 4.320 -0.006 0.000 0.216 58 A C 2.122 179.792 177.584 0.144 0.000 1.156 58 A CA 1.237 53.329 52.037 0.091 0.000 0.701 58 A CB -0.062 18.986 19.000 0.081 0.000 0.816 58 A HN 0.792 nan 8.150 nan 0.000 0.458 59 K N -0.301 120.236 120.400 0.229 0.000 1.991 59 K HA -0.016 4.301 4.320 -0.006 0.000 0.207 59 K C 1.773 178.631 176.600 0.431 0.000 1.045 59 K CA 1.382 57.923 56.287 0.423 0.000 0.937 59 K CB -0.421 32.495 32.500 0.694 0.000 0.720 59 K HN 0.102 nan 8.250 nan 0.000 0.438 60 V N 1.930 121.925 119.914 0.134 0.000 2.252 60 V HA -0.427 3.690 4.120 -0.006 0.000 0.255 60 V C 2.138 178.216 176.094 -0.027 0.000 1.071 60 V CA 2.308 64.492 62.300 -0.194 0.000 1.050 60 V CB -0.494 31.185 31.823 -0.240 0.000 0.654 60 V HN 0.396 nan 8.190 nan 0.000 0.448 61 K N -0.143 120.273 120.400 0.027 0.000 2.001 61 K HA -0.207 4.109 4.320 -0.006 0.000 0.214 61 K C 2.281 178.925 176.600 0.073 0.000 1.050 61 K CA 1.768 58.072 56.287 0.029 0.000 0.934 61 K CB -0.538 31.979 32.500 0.030 0.000 0.718 61 K HN 0.512 nan 8.250 nan 0.000 0.443 62 A N 0.951 123.852 122.820 0.135 0.000 1.969 62 A HA -0.189 4.127 4.320 -0.006 0.000 0.218 62 A C 1.859 179.574 177.584 0.218 0.000 1.169 62 A CA 1.624 53.753 52.037 0.153 0.000 0.635 62 A CB -0.715 18.378 19.000 0.155 0.000 0.810 62 A HN 0.402 nan 8.150 nan 0.000 0.445 63 H N -0.243 118.938 119.070 0.184 0.000 2.567 63 H HA 0.112 4.664 4.556 -0.006 0.000 0.276 63 H C 1.679 177.076 175.328 0.116 0.000 1.016 63 H CA 0.865 57.043 56.048 0.217 0.000 1.186 63 H CB -0.338 29.656 29.762 0.387 0.000 1.351 63 H HN 0.323 nan 8.280 nan 0.000 0.605 64 G N -0.538 108.236 108.800 -0.042 0.000 2.727 64 G HA2 -0.099 3.857 3.960 -0.006 0.000 0.203 64 G HA3 -0.099 3.857 3.960 -0.006 0.000 0.203 64 G C 1.619 176.506 174.900 -0.021 0.000 1.117 64 G CA 0.143 45.174 45.100 -0.115 0.000 0.817 64 G HN 0.369 nan 8.290 nan 0.000 0.553 65 K N 0.873 121.287 120.400 0.024 0.000 2.044 65 K HA -0.146 4.170 4.320 -0.006 0.000 0.210 65 K C 2.346 178.994 176.600 0.080 0.000 1.049 65 K CA 1.662 57.977 56.287 0.048 0.000 0.927 65 K CB -0.187 32.344 32.500 0.052 0.000 0.713 65 K HN 0.167 nan 8.250 nan 0.000 0.443 66 K N -0.127 120.330 120.400 0.095 0.000 2.113 66 K HA -0.135 4.182 4.320 -0.006 0.000 0.208 66 K C 1.881 178.559 176.600 0.130 0.000 1.047 66 K CA 1.563 57.926 56.287 0.127 0.000 0.928 66 K CB 0.037 32.657 32.500 0.201 0.000 0.716 66 K HN 0.048 nan 8.250 nan 0.000 0.446 67 V N 1.041 121.003 119.914 0.080 0.000 3.174 67 V HA -0.076 4.041 4.120 -0.006 0.000 0.254 67 V C 1.811 178.082 176.094 0.294 0.000 1.120 67 V CA 0.792 63.174 62.300 0.136 0.000 1.114 67 V CB -0.055 31.752 31.823 -0.027 0.000 0.756 67 V HN 0.270 nan 8.190 nan 0.000 0.467 68 L N -0.614 120.744 121.223 0.225 0.000 2.179 68 L HA -0.038 4.299 4.340 -0.006 0.000 0.208 68 L C 2.264 179.364 176.870 0.383 0.000 1.096 68 L CA 1.444 56.483 54.840 0.331 0.000 0.779 68 L CB -1.072 41.111 42.059 0.206 0.000 0.922 68 L HN 0.350 nan 8.230 nan 0.000 0.443 69 D N 0.665 121.217 120.400 0.252 0.000 2.127 69 D HA -0.187 4.449 4.640 -0.006 0.000 0.190 69 D C 2.229 178.656 176.300 0.212 0.000 1.000 69 D CA 2.012 56.139 54.000 0.212 0.000 0.839 69 D CB 0.062 40.946 40.800 0.140 0.000 0.955 69 D HN 0.331 nan 8.370 nan 0.000 0.446 70 S N 0.431 116.239 115.700 0.180 0.000 2.378 70 S HA -0.261 4.206 4.470 -0.006 0.000 0.229 70 S C 2.135 176.865 174.600 0.216 0.000 1.052 70 S CA 1.253 59.513 58.200 0.100 0.000 1.084 70 S CB -1.216 62.006 63.200 0.037 0.000 0.950 70 S HN 0.238 nan 8.310 nan 0.000 0.440 71 F N 2.006 122.071 119.950 0.191 0.000 2.031 71 F HA -0.106 4.417 4.527 -0.007 0.000 0.295 71 F C 3.263 179.044 175.800 -0.033 0.000 1.133 71 F CA 1.494 59.543 58.000 0.082 0.000 1.188 71 F CB -1.075 37.950 39.000 0.043 0.000 0.974 71 F HN 0.312 nan 8.300 nan 0.000 0.473 72 S N 0.081 115.989 115.700 0.347 0.000 2.409 72 S HA -0.360 4.106 4.470 -0.006 0.000 0.237 72 S C 1.896 176.553 174.600 0.096 0.000 1.060 72 S CA 2.263 60.626 58.200 0.272 0.000 1.052 72 S CB -0.691 62.781 63.200 0.455 0.000 0.871 72 S HN 0.466 nan 8.310 nan 0.000 0.465 73 N N 0.194 118.981 118.700 0.145 0.000 2.173 73 N HA 0.097 4.833 4.740 -0.006 0.000 0.184 73 N C 1.921 177.543 175.510 0.186 0.000 1.025 73 N CA 1.454 54.590 53.050 0.144 0.000 0.852 73 N CB -0.983 37.580 38.487 0.127 0.000 0.998 73 N HN 0.406 nan 8.380 nan 0.000 0.427 74 G N 0.911 109.822 108.800 0.185 0.000 2.469 74 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.219 74 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.219 74 G C 1.420 176.315 174.900 -0.008 0.000 1.150 74 G CA 0.945 46.146 45.100 0.167 0.000 0.763 74 G HN 0.200 nan 8.290 nan 0.000 0.561 75 M N 0.779 120.300 119.600 -0.131 0.000 2.143 75 M HA -0.138 4.338 4.480 -0.006 0.000 0.258 75 M C 2.385 178.567 176.300 -0.196 0.000 1.071 75 M CA 1.500 56.658 55.300 -0.236 0.000 1.088 75 M CB -0.929 31.400 32.600 -0.451 0.000 1.360 75 M HN 0.311 nan 8.290 nan 0.000 0.404 76 K N -0.836 119.427 120.400 -0.228 0.000 2.209 76 K HA -0.112 4.204 4.320 -0.006 0.000 0.204 76 K C 0.480 176.733 176.600 -0.577 0.000 1.048 76 K CA 0.861 56.862 56.287 -0.476 0.000 0.940 76 K CB -0.113 31.974 32.500 -0.689 0.000 0.729 76 K HN 0.560 nan 8.250 nan 0.000 0.451 77 H N -0.075 118.972 119.070 -0.037 0.000 2.674 77 H HA 0.158 4.711 4.556 -0.006 0.000 0.235 77 H C 0.984 176.280 175.328 -0.053 0.000 1.330 77 H CA -0.190 55.839 56.048 -0.032 0.000 1.052 77 H CB 0.161 29.917 29.762 -0.010 0.000 1.954 77 H HN 0.001 nan 8.280 nan 0.000 0.566 78 L N -0.126 121.088 121.223 -0.015 0.000 2.042 78 L HA -0.191 4.145 4.340 -0.006 0.000 0.210 78 L C 1.854 178.698 176.870 -0.043 0.000 1.076 78 L CA 1.491 56.296 54.840 -0.058 0.000 0.749 78 L CB -0.171 41.833 42.059 -0.092 0.000 0.893 78 L HN 0.166 nan 8.230 nan 0.000 0.432 79 D N -0.619 119.768 120.400 -0.022 0.000 2.265 79 D HA -0.172 4.464 4.640 -0.006 0.000 0.208 79 D C 0.729 177.014 176.300 -0.024 0.000 0.977 79 D CA 1.226 55.212 54.000 -0.024 0.000 0.871 79 D CB -0.087 40.703 40.800 -0.016 0.000 0.925 79 D HN 0.340 nan 8.370 nan 0.000 0.485 80 D N -0.659 119.735 120.400 -0.011 0.000 2.879 80 D HA 0.104 4.740 4.640 -0.006 0.000 0.351 80 D C 1.252 177.534 176.300 -0.029 0.000 1.239 80 D CA -0.201 53.784 54.000 -0.026 0.000 0.771 80 D CB -0.086 40.702 40.800 -0.019 0.000 1.176 80 D HN -0.079 nan 8.370 nan 0.000 0.496 81 L N 0.621 121.807 121.223 -0.062 0.000 1.951 81 L HA -0.255 4.081 4.340 -0.006 0.000 0.222 81 L C 2.531 179.356 176.870 -0.074 0.000 1.078 81 L CA 1.233 56.008 54.840 -0.110 0.000 0.778 81 L CB -0.610 41.298 42.059 -0.253 0.000 0.893 81 L HN 0.334 nan 8.230 nan 0.000 0.436 82 K N -0.363 119.967 120.400 -0.116 0.000 2.413 82 K HA -0.352 3.964 4.320 -0.006 0.000 0.205 82 K C 1.701 178.282 176.600 -0.032 0.000 0.830 82 K CA 2.628 58.857 56.287 -0.096 0.000 0.991 82 K CB -1.164 31.253 32.500 -0.138 0.000 1.171 82 K HN 0.576 nan 8.250 nan 0.000 0.553 83 G N -1.025 107.752 108.800 -0.038 0.000 2.394 83 G HA2 -0.178 3.778 3.960 -0.006 0.000 0.214 83 G HA3 -0.178 3.778 3.960 -0.006 0.000 0.214 83 G C 1.546 176.433 174.900 -0.022 0.000 1.176 83 G CA 1.326 46.402 45.100 -0.040 0.000 0.786 83 G HN 0.418 nan 8.290 nan 0.000 0.533 84 T N 0.287 114.840 114.554 -0.002 0.000 2.822 84 T HA -0.085 4.261 4.350 -0.006 0.000 0.270 84 T C 1.741 176.462 174.700 0.034 0.000 1.064 84 T CA 0.968 63.059 62.100 -0.015 0.000 1.131 84 T CB -0.280 68.614 68.868 0.042 0.000 0.858 84 T HN 0.288 nan 8.240 nan 0.000 0.483 85 F N 0.065 119.943 119.950 -0.120 0.000 2.731 85 F HA 0.356 4.879 4.527 -0.007 0.000 0.298 85 F C 2.117 177.864 175.800 -0.088 0.000 1.106 85 F CA -0.045 57.889 58.000 -0.110 0.000 1.329 85 F CB -0.154 38.765 39.000 -0.136 0.000 1.100 85 F HN 0.074 nan 8.300 nan 0.000 0.592 86 A N 0.768 123.615 122.820 0.045 0.000 1.865 86 A HA -0.478 3.838 4.320 -0.006 0.000 0.244 86 A C 2.065 179.632 177.584 -0.029 0.000 1.984 86 A CA 2.962 54.997 52.037 -0.003 0.000 0.785 86 A CB -1.396 17.585 19.000 -0.033 0.000 0.849 86 A HN 0.503 nan 8.150 nan 0.000 0.501 87 Q N -0.602 119.152 119.800 -0.076 0.000 2.020 87 Q HA -0.116 4.220 4.340 -0.006 0.000 0.202 87 Q C 2.051 177.992 176.000 -0.099 0.000 0.982 87 Q CA 1.898 57.647 55.803 -0.091 0.000 0.838 87 Q CB -0.313 28.360 28.738 -0.108 0.000 0.899 87 Q HN 0.716 nan 8.270 nan 0.000 0.423 88 L N 0.615 121.762 121.223 -0.127 0.000 2.187 88 L HA -0.169 4.167 4.340 -0.006 0.000 0.213 88 L C 2.688 179.587 176.870 0.048 0.000 1.100 88 L CA 1.118 55.906 54.840 -0.087 0.000 0.765 88 L CB -0.574 41.414 42.059 -0.119 0.000 0.904 88 L HN 0.324 nan 8.230 nan 0.000 0.437 89 S N -0.358 115.369 115.700 0.046 0.000 2.371 89 S HA -0.202 4.264 4.470 -0.006 0.000 0.224 89 S C 1.933 176.532 174.600 -0.001 0.000 1.029 89 S CA 1.258 59.495 58.200 0.063 0.000 0.978 89 S CB -0.001 63.241 63.200 0.069 0.000 0.833 89 S HN 0.462 nan 8.310 nan 0.000 0.466 90 E N 0.545 120.718 120.200 -0.044 0.000 2.031 90 E HA -0.144 4.202 4.350 -0.006 0.000 0.193 90 E C 2.216 178.736 176.600 -0.132 0.000 0.994 90 E CA 1.263 57.611 56.400 -0.087 0.000 0.800 90 E CB -0.378 29.276 29.700 -0.077 0.000 0.752 90 E HN 0.570 nan 8.360 nan 0.000 0.447 91 L N 0.906 122.028 121.223 -0.169 0.000 2.021 91 L HA -0.287 4.050 4.340 -0.006 0.000 0.215 91 L C 2.587 179.278 176.870 -0.298 0.000 1.074 91 L CA 1.795 56.476 54.840 -0.264 0.000 0.760 91 L CB -0.370 41.477 42.059 -0.353 0.000 0.889 91 L HN 0.348 nan 8.230 nan 0.000 0.433 92 H N -1.394 117.657 119.070 -0.032 0.000 2.333 92 H HA -0.115 4.437 4.556 -0.007 0.000 0.302 92 H C 2.405 177.712 175.328 -0.034 0.000 1.075 92 H CA 1.807 57.874 56.048 0.031 0.000 1.348 92 H CB -0.496 29.416 29.762 0.249 0.000 1.393 92 H HN 0.516 nan 8.280 nan 0.000 0.509 93 C N 0.282 119.570 119.300 -0.021 0.000 2.476 93 C HA -0.060 4.396 4.460 -0.006 0.000 0.278 93 C C 1.570 176.391 174.990 -0.281 0.000 1.274 93 C CA 0.735 59.568 59.018 -0.308 0.000 1.713 93 C CB -0.570 26.708 27.740 -0.769 0.000 2.039 93 C HN 0.489 nan 8.230 nan 0.000 0.484 94 D N -0.482 119.742 120.400 -0.294 0.000 2.501 94 D HA 0.102 4.738 4.640 -0.006 0.000 0.226 94 D C 1.147 177.238 176.300 -0.348 0.000 1.198 94 D CA 0.105 53.971 54.000 -0.224 0.000 0.830 94 D CB 0.067 40.798 40.800 -0.116 0.000 1.014 94 D HN 0.732 nan 8.370 nan 0.000 0.496 95 K N -1.378 118.629 120.400 -0.655 0.000 2.524 95 K HA 0.136 4.452 4.320 -0.006 0.000 0.181 95 K C 0.166 176.485 176.600 -0.468 0.000 1.665 95 K CA -0.109 55.861 56.287 -0.528 0.000 1.037 95 K CB -0.121 32.262 32.500 -0.195 0.000 1.476 95 K HN 0.007 nan 8.250 nan 0.000 0.583 96 L N 0.377 121.291 121.223 -0.514 0.000 2.624 96 L HA 0.258 4.594 4.340 -0.006 0.000 0.222 96 L C -0.204 176.647 176.870 -0.033 0.000 1.046 96 L CA -0.224 54.507 54.840 -0.182 0.000 0.872 96 L CB 0.037 42.027 42.059 -0.115 0.000 1.190 96 L HN 0.370 nan 8.230 nan 0.000 0.487 97 H N -0.067 119.055 119.070 0.087 0.000 2.827 97 H HA -0.093 4.461 4.556 -0.004 0.000 0.330 97 H C -0.475 174.937 175.328 0.140 0.000 1.236 97 H CA 0.054 56.202 56.048 0.166 0.000 1.165 97 H CB -2.069 27.793 29.762 0.167 0.000 1.532 97 H HN -0.010 nan 8.280 nan 0.000 0.434 98 V N 2.119 122.089 119.914 0.093 0.000 2.364 98 V HA 0.034 4.150 4.120 -0.006 0.000 0.272 98 V C 0.964 177.004 176.094 -0.089 0.000 1.036 98 V CA -0.489 61.668 62.300 -0.240 0.000 0.880 98 V CB 1.701 33.234 31.823 -0.484 0.000 0.991 98 V HN 0.454 nan 8.190 nan 0.000 0.460 99 D N 8.725 129.091 120.400 -0.056 0.000 2.450 99 D HA 0.051 4.687 4.640 -0.006 0.000 0.247 99 D C -1.294 174.745 176.300 -0.435 0.000 1.162 99 D CA -1.208 52.669 54.000 -0.205 0.000 0.879 99 D CB 1.966 42.696 40.800 -0.116 0.000 1.163 99 D HN 0.263 nan 8.370 nan 0.000 0.472 100 P HA -0.218 nan 4.420 nan 0.000 0.218 100 P C 1.017 178.164 177.300 -0.255 0.000 1.147 100 P CA 0.938 63.770 63.100 -0.446 0.000 0.827 100 P CB 0.341 32.029 31.700 -0.019 0.000 0.778 101 E N 0.363 120.452 120.200 -0.186 0.000 2.187 101 E HA -0.181 4.165 4.350 -0.006 0.000 0.199 101 E C 1.640 178.191 176.600 -0.082 0.000 1.004 101 E CA 1.257 57.607 56.400 -0.083 0.000 0.813 101 E CB -0.850 28.816 29.700 -0.057 0.000 0.736 101 E HN 0.329 nan 8.360 nan 0.000 0.468 102 N N -0.942 117.635 118.700 -0.205 0.000 2.412 102 N HA -0.036 4.700 4.740 -0.006 0.000 0.184 102 N C 0.758 176.203 175.510 -0.109 0.000 1.101 102 N CA 0.216 53.184 53.050 -0.136 0.000 0.881 102 N CB 0.067 38.505 38.487 -0.082 0.000 0.969 102 N HN 0.191 nan 8.380 nan 0.000 0.459 103 F N 1.928 121.902 119.950 0.041 0.000 2.234 103 F HA 0.093 4.618 4.527 -0.004 0.000 0.296 103 F C 2.308 178.137 175.800 0.049 0.000 1.089 103 F CA 0.463 58.485 58.000 0.035 0.000 1.343 103 F CB -0.314 38.702 39.000 0.026 0.000 1.040 103 F HN -0.144 nan 8.300 nan 0.000 0.498 104 K N 0.562 121.076 120.400 0.189 0.000 1.991 104 K HA -0.158 4.158 4.320 -0.006 0.000 0.212 104 K C 2.114 178.752 176.600 0.062 0.000 1.049 104 K CA 1.531 57.890 56.287 0.120 0.000 0.932 104 K CB -0.787 31.759 32.500 0.076 0.000 0.717 104 K HN 0.220 nan 8.250 nan 0.000 0.441 105 L N 0.884 122.094 121.223 -0.021 0.000 1.990 105 L HA -0.262 4.075 4.340 -0.006 0.000 0.213 105 L C 2.560 179.372 176.870 -0.097 0.000 1.072 105 L CA 0.979 55.722 54.840 -0.163 0.000 0.755 105 L CB -0.553 41.252 42.059 -0.424 0.000 0.889 105 L HN 0.207 nan 8.230 nan 0.000 0.432 106 L N 0.207 121.417 121.223 -0.021 0.000 2.013 106 L HA -0.152 4.185 4.340 -0.006 0.000 0.212 106 L C 2.384 179.320 176.870 0.110 0.000 1.073 106 L CA 2.227 57.102 54.840 0.057 0.000 0.753 106 L CB -1.224 40.907 42.059 0.121 0.000 0.890 106 L HN 0.223 nan 8.230 nan 0.000 0.432 107 G N -0.706 108.199 108.800 0.175 0.000 2.606 107 G HA2 -0.424 3.532 3.960 -0.006 0.000 0.221 107 G HA3 -0.424 3.532 3.960 -0.006 0.000 0.221 107 G C 1.474 176.458 174.900 0.140 0.000 1.152 107 G CA 1.546 46.772 45.100 0.211 0.000 0.765 107 G HN 0.643 nan 8.290 nan 0.000 0.595 108 N N -0.574 118.186 118.700 0.100 0.000 2.290 108 N HA 0.002 4.738 4.740 -0.006 0.000 0.179 108 N C 2.304 177.863 175.510 0.082 0.000 1.016 108 N CA 0.654 53.761 53.050 0.097 0.000 0.871 108 N CB 0.110 38.645 38.487 0.081 0.000 0.987 108 N HN 0.221 nan 8.380 nan 0.000 0.431 109 V N 2.289 122.242 119.914 0.064 0.000 2.307 109 V HA -0.211 3.906 4.120 -0.006 0.000 0.245 109 V C 2.359 178.462 176.094 0.014 0.000 1.045 109 V CA 1.190 63.524 62.300 0.057 0.000 1.024 109 V CB -0.647 31.215 31.823 0.065 0.000 0.651 109 V HN 0.359 nan 8.190 nan 0.000 0.449 110 L N -0.037 121.182 121.223 -0.005 0.000 2.011 110 L HA -0.323 4.013 4.340 -0.006 0.000 0.225 110 L C 2.535 179.375 176.870 -0.050 0.000 1.084 110 L CA 2.277 57.081 54.840 -0.059 0.000 0.791 110 L CB -0.428 41.560 42.059 -0.118 0.000 0.898 110 L HN 0.212 nan 8.230 nan 0.000 0.440 111 V N -0.658 119.270 119.914 0.023 0.000 2.250 111 V HA -0.353 3.764 4.120 -0.006 0.000 0.250 111 V C 2.433 178.541 176.094 0.022 0.000 1.060 111 V CA 2.039 64.378 62.300 0.064 0.000 1.030 111 V CB -0.432 31.515 31.823 0.206 0.000 0.643 111 V HN 0.336 nan 8.190 nan 0.000 0.445 112 V N -0.222 119.716 119.914 0.040 0.000 2.332 112 V HA -0.239 3.877 4.120 -0.006 0.000 0.248 112 V C 2.328 178.390 176.094 -0.053 0.000 1.055 112 V CA 2.110 64.425 62.300 0.025 0.000 1.038 112 V CB -0.459 31.384 31.823 0.034 0.000 0.651 112 V HN 0.467 nan 8.190 nan 0.000 0.450 113 V N -0.503 119.355 119.914 -0.094 0.000 2.759 113 V HA -0.177 3.939 4.120 -0.006 0.000 0.256 113 V C 2.144 178.121 176.094 -0.195 0.000 1.080 113 V CA 1.399 63.588 62.300 -0.185 0.000 1.101 113 V CB -0.572 31.159 31.823 -0.153 0.000 0.698 113 V HN 0.444 nan 8.190 nan 0.000 0.477 114 L N 0.311 121.416 121.223 -0.198 0.000 2.072 114 L HA -0.025 4.311 4.340 -0.006 0.000 0.205 114 L C 2.739 179.411 176.870 -0.330 0.000 1.079 114 L CA 1.400 56.040 54.840 -0.334 0.000 0.752 114 L CB -0.744 40.863 42.059 -0.754 0.000 0.906 114 L HN 0.321 nan 8.230 nan 0.000 0.436 115 A N -0.199 122.468 122.820 -0.256 0.000 1.972 115 A HA -0.210 4.106 4.320 -0.006 0.000 0.219 115 A C 2.422 180.032 177.584 0.042 0.000 1.169 115 A CA 1.463 53.541 52.037 0.068 0.000 0.635 115 A CB -0.477 18.682 19.000 0.265 0.000 0.810 115 A HN 0.307 nan 8.150 nan 0.000 0.446 116 R N -1.438 119.023 120.500 -0.066 0.000 2.056 116 R HA -0.114 4.222 4.340 -0.006 0.000 0.227 116 R C 2.119 178.357 176.300 -0.103 0.000 1.149 116 R CA 1.245 57.277 56.100 -0.113 0.000 0.937 116 R CB -0.485 29.683 30.300 -0.219 0.000 0.835 116 R HN 0.605 nan 8.270 nan 0.000 0.430 117 H N -0.422 118.604 119.070 -0.073 0.000 2.330 117 H HA -0.198 4.354 4.556 -0.006 0.000 0.290 117 H C 1.337 176.509 175.328 -0.261 0.000 1.111 117 H CA 2.150 58.099 56.048 -0.166 0.000 1.226 117 H CB -0.262 29.418 29.762 -0.137 0.000 1.355 117 H HN 0.475 nan 8.280 nan 0.000 0.485 118 H N -1.219 117.897 119.070 0.076 0.000 2.893 118 H HA 0.324 4.876 4.556 -0.006 0.000 0.270 118 H C 1.467 176.866 175.328 0.118 0.000 1.095 118 H CA 0.396 56.510 56.048 0.110 0.000 1.186 118 H CB 0.852 30.744 29.762 0.217 0.000 1.562 118 H HN 0.569 nan 8.280 nan 0.000 0.536 119 G N 0.756 109.658 108.800 0.170 0.000 2.564 119 G HA2 -0.387 3.569 3.960 -0.006 0.000 0.273 119 G HA3 -0.387 3.569 3.960 -0.006 0.000 0.273 119 G C 1.384 176.375 174.900 0.152 0.000 1.242 119 G CA 0.619 45.794 45.100 0.124 0.000 0.951 119 G HN 0.631 nan 8.290 nan 0.000 0.564 120 S N 0.081 115.840 115.700 0.099 0.000 2.660 120 S HA 0.147 4.613 4.470 -0.006 0.000 0.223 120 S C 1.658 176.301 174.600 0.072 0.000 0.963 120 S CA 1.562 59.805 58.200 0.072 0.000 0.932 120 S CB 0.465 63.689 63.200 0.039 0.000 0.775 120 S HN 0.926 nan 8.310 nan 0.000 0.531 121 E N 1.242 121.515 120.200 0.121 0.000 2.158 121 E HA 0.033 4.379 4.350 -0.006 0.000 0.191 121 E C 0.342 176.989 176.600 0.077 0.000 0.982 121 E CA 0.392 56.862 56.400 0.117 0.000 0.823 121 E CB -0.310 29.507 29.700 0.194 0.000 0.766 121 E HN 0.541 nan 8.360 nan 0.000 0.468 122 F N 3.192 123.095 119.950 -0.078 0.000 2.679 122 F HA 0.175 4.698 4.527 -0.007 0.000 0.351 122 F C -0.024 175.700 175.800 -0.127 0.000 1.279 122 F CA -0.396 57.472 58.000 -0.220 0.000 1.227 122 F CB -0.904 38.031 39.000 -0.108 0.000 1.623 122 F HN -0.120 nan 8.300 nan 0.000 0.666 123 T N 2.368 116.781 114.554 -0.235 0.000 2.748 123 T HA 0.154 4.500 4.350 -0.006 0.000 0.304 123 T C -1.630 172.855 174.700 -0.358 0.000 1.041 123 T CA -1.199 60.767 62.100 -0.224 0.000 1.033 123 T CB 0.717 69.499 68.868 -0.144 0.000 0.995 123 T HN 0.229 nan 8.240 nan 0.000 0.536 124 P HA 0.081 nan 4.420 nan 0.000 0.221 124 P C 1.622 178.801 177.300 -0.202 0.000 1.150 124 P CA 0.594 63.550 63.100 -0.240 0.000 0.800 124 P CB -0.193 31.426 31.700 -0.135 0.000 0.787 125 L N -1.560 119.571 121.223 -0.154 0.000 2.042 125 L HA -0.189 4.147 4.340 -0.006 0.000 0.210 125 L C 2.386 179.190 176.870 -0.111 0.000 1.076 125 L CA 1.342 56.117 54.840 -0.107 0.000 0.749 125 L CB -1.325 40.688 42.059 -0.077 0.000 0.893 125 L HN -0.060 nan 8.230 nan 0.000 0.432 126 L N -0.481 120.640 121.223 -0.171 0.000 1.989 126 L HA -0.273 4.064 4.340 -0.006 0.000 0.211 126 L C 2.880 179.711 176.870 -0.065 0.000 1.071 126 L CA 1.750 56.519 54.840 -0.118 0.000 0.749 126 L CB -0.573 41.329 42.059 -0.262 0.000 0.890 126 L HN 0.360 nan 8.230 nan 0.000 0.431 127 Q N -0.419 119.145 119.800 -0.393 0.000 2.123 127 Q HA -0.203 4.133 4.340 -0.006 0.000 0.199 127 Q C 2.261 178.252 176.000 -0.015 0.000 0.966 127 Q CA 1.392 56.993 55.803 -0.337 0.000 0.845 127 Q CB -0.061 28.285 28.738 -0.654 0.000 0.907 127 Q HN 0.517 nan 8.270 nan 0.000 0.439 128 A N 1.575 124.357 122.820 -0.063 0.000 1.892 128 A HA -0.257 4.059 4.320 -0.006 0.000 0.218 128 A C 1.881 179.483 177.584 0.030 0.000 1.188 128 A CA 1.845 53.876 52.037 -0.011 0.000 0.631 128 A CB -0.592 18.389 19.000 -0.033 0.000 0.822 128 A HN 0.484 nan 8.150 nan 0.000 0.447 129 E N -0.618 119.599 120.200 0.029 0.000 2.021 129 E HA -0.216 4.130 4.350 -0.006 0.000 0.200 129 E C 1.743 178.379 176.600 0.060 0.000 1.015 129 E CA 1.316 57.723 56.400 0.013 0.000 0.824 129 E CB -0.775 28.910 29.700 -0.025 0.000 0.762 129 E HN 0.675 nan 8.360 nan 0.000 0.454 130 F N 1.128 121.146 119.950 0.114 0.000 2.408 130 F HA -0.152 4.371 4.527 -0.007 0.000 0.300 130 F C 2.638 178.531 175.800 0.156 0.000 1.090 130 F CA 1.068 59.184 58.000 0.193 0.000 1.427 130 F CB -0.019 39.202 39.000 0.368 0.000 1.070 130 F HN 0.048 nan 8.300 nan 0.000 0.549 131 Q N 0.283 120.247 119.800 0.273 0.000 2.331 131 Q HA -0.086 4.250 4.340 -0.006 0.000 0.203 131 Q C 1.880 177.951 176.000 0.117 0.000 0.944 131 Q CA 1.014 56.931 55.803 0.191 0.000 0.892 131 Q CB 0.069 28.890 28.738 0.139 0.000 0.983 131 Q HN 0.299 nan 8.270 nan 0.000 0.482 132 K N -0.860 119.584 120.400 0.073 0.000 2.062 132 K HA -0.044 4.272 4.320 -0.006 0.000 0.205 132 K C 1.922 178.528 176.600 0.011 0.000 1.051 132 K CA 1.400 57.702 56.287 0.025 0.000 0.941 132 K CB -0.126 32.369 32.500 -0.009 0.000 0.719 132 K HN 0.021 nan 8.250 nan 0.000 0.440 133 V N 2.366 122.284 119.914 0.007 0.000 2.287 133 V HA -0.240 3.876 4.120 -0.006 0.000 0.248 133 V C 2.559 178.695 176.094 0.070 0.000 1.053 133 V CA 2.073 64.362 62.300 -0.019 0.000 1.027 133 V CB -0.842 30.923 31.823 -0.097 0.000 0.646 133 V HN 0.316 nan 8.190 nan 0.000 0.447 134 V N -0.792 119.236 119.914 0.191 0.000 2.719 134 V HA 0.050 4.166 4.120 -0.006 0.000 0.252 134 V C 2.449 178.610 176.094 0.112 0.000 1.065 134 V CA 1.555 63.991 62.300 0.227 0.000 1.086 134 V CB -0.851 31.162 31.823 0.317 0.000 0.700 134 V HN 0.373 nan 8.190 nan 0.000 0.467 135 A N 1.434 124.303 122.820 0.081 0.000 1.908 135 A HA 0.028 4.344 4.320 -0.006 0.000 0.218 135 A C 2.367 179.944 177.584 -0.012 0.000 1.181 135 A CA 2.066 54.129 52.037 0.044 0.000 0.627 135 A CB -1.470 17.552 19.000 0.038 0.000 0.818 135 A HN 0.725 nan 8.150 nan 0.000 0.445 136 G N -0.861 107.906 108.800 -0.056 0.000 2.394 136 G HA2 -0.032 3.925 3.960 -0.006 0.000 0.215 136 G HA3 -0.032 3.925 3.960 -0.006 0.000 0.215 136 G C 1.353 176.104 174.900 -0.247 0.000 1.165 136 G CA 1.092 46.115 45.100 -0.128 0.000 0.784 136 G HN 0.342 nan 8.290 nan 0.000 0.535 137 V N 1.376 121.103 119.914 -0.312 0.000 3.141 137 V HA 0.042 4.159 4.120 -0.006 0.000 0.265 137 V C 2.994 178.861 176.094 -0.380 0.000 1.126 137 V CA 1.360 63.316 62.300 -0.573 0.000 1.141 137 V CB -0.263 31.127 31.823 -0.722 0.000 0.743 137 V HN 0.460 nan 8.190 nan 0.000 0.492 138 A N 0.383 123.115 122.820 -0.148 0.000 1.970 138 A HA -0.116 4.200 4.320 -0.006 0.000 0.216 138 A C 2.048 179.601 177.584 -0.053 0.000 1.170 138 A CA 1.670 53.697 52.037 -0.016 0.000 0.645 138 A CB -0.450 18.608 19.000 0.096 0.000 0.816 138 A HN 0.554 nan 8.150 nan 0.000 0.447 139 N N 0.170 118.816 118.700 -0.091 0.000 2.250 139 N HA 0.069 4.806 4.740 -0.006 0.000 0.181 139 N C 1.811 177.286 175.510 -0.059 0.000 1.017 139 N CA 1.322 54.348 53.050 -0.038 0.000 0.866 139 N CB -0.290 38.173 38.487 -0.039 0.000 0.985 139 N HN 0.402 nan 8.380 nan 0.000 0.429 140 A N 0.385 123.083 122.820 -0.202 0.000 1.898 140 A HA -0.008 4.309 4.320 -0.006 0.000 0.216 140 A C 2.005 179.538 177.584 -0.085 0.000 1.181 140 A CA 0.918 52.849 52.037 -0.176 0.000 0.620 140 A CB -0.725 18.068 19.000 -0.344 0.000 0.819 140 A HN 0.235 nan 8.150 nan 0.000 0.442 141 L N -0.892 120.184 121.223 -0.244 0.000 2.456 141 L HA -0.076 4.260 4.340 -0.006 0.000 0.224 141 L C 2.588 179.286 176.870 -0.286 0.000 1.148 141 L CA 0.685 55.309 54.840 -0.360 0.000 0.825 141 L CB -0.095 41.389 42.059 -0.958 0.000 0.937 141 L HN 0.447 nan 8.230 nan 0.000 0.450 142 A N -1.951 120.868 122.820 -0.002 0.000 2.115 142 A HA -0.102 4.214 4.320 -0.006 0.000 0.211 142 A C 1.898 179.712 177.584 0.384 0.000 1.169 142 A CA 0.298 52.564 52.037 0.382 0.000 0.787 142 A CB -0.390 18.811 19.000 0.335 0.000 0.858 142 A HN 0.388 nan 8.150 nan 0.000 0.474 143 H N 1.036 120.194 119.070 0.146 0.000 2.290 143 H HA -0.060 4.493 4.556 -0.005 0.000 0.298 143 H C 1.771 177.192 175.328 0.155 0.000 1.087 143 H CA 2.096 58.226 56.048 0.137 0.000 1.291 143 H CB -0.011 29.787 29.762 0.060 0.000 1.369 143 H HN 0.345 nan 8.280 nan 0.000 0.492 144 R N -0.120 120.430 120.500 0.083 0.000 2.395 144 R HA -0.127 4.209 4.340 -0.006 0.000 0.203 144 R C 0.826 177.058 176.300 -0.114 0.000 1.076 144 R CA 0.470 56.556 56.100 -0.023 0.000 1.059 144 R CB -0.265 30.005 30.300 -0.049 0.000 0.860 144 R HN 0.488 nan 8.270 nan 0.000 0.476 145 Y N -0.384 119.931 120.300 0.024 0.000 2.583 145 Y HA 0.038 4.585 4.550 -0.006 0.000 0.293 145 Y C 1.016 176.746 175.900 -0.282 0.000 1.157 145 Y CA 0.568 58.642 58.100 -0.043 0.000 1.315 145 Y CB 0.060 38.557 38.460 0.062 0.000 1.021 145 Y HN 0.087 nan 8.280 nan 0.000 0.536 146 H N 0.000 119.060 119.070 -0.017 0.000 2.539 146 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 146 H CA 0.000 56.002 56.048 -0.077 0.000 1.023 146 H CB 0.000 29.687 29.762 -0.125 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496