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 3elc_1_C DATA FIRST_RESID 0 DATA SEQUENCE EMRIGHGFDV HAFGGEGPII IGGVRIPYEK GLLAHSDGDV ALHALTDALL DATA SEQUENCE GAAALGDIGK LFPDTDPAFK GADSRELLRE AWRRIQAKGY TLGNVDVTII DATA SEQUENCE AQAPKMLPHI PQMRVFIAED LGCHMDDVNV KATTTEKLGF TGRGEGIACE DATA SEQUENCE AVALLIK 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.647 176.600 0.078 0.000 1.382 0 E CA 0.000 56.433 56.400 0.055 0.000 0.976 0 E CB 0.000 29.732 29.700 0.053 0.000 0.812 1 M N 0.276 119.922 119.600 0.077 0.000 2.572 1 M HA 0.574 5.055 4.480 0.002 0.000 0.299 1 M C -1.002 175.343 176.300 0.074 0.000 1.205 1 M CA -0.960 54.391 55.300 0.085 0.000 0.876 1 M CB 2.562 35.202 32.600 0.066 0.000 1.728 1 M HN 0.281 nan 8.290 nan 0.000 0.458 2 R N 1.882 122.420 120.500 0.064 0.000 2.513 2 R HA 0.601 4.942 4.340 0.002 0.000 0.301 2 R C -1.353 174.950 176.300 0.005 0.000 0.968 2 R CA -0.578 55.537 56.100 0.024 0.000 0.872 2 R CB 2.450 32.731 30.300 -0.032 0.000 1.177 2 R HN 0.794 nan 8.270 nan 0.000 0.444 3 I N 1.183 121.759 120.570 0.010 0.000 2.428 3 I HA 0.554 4.725 4.170 0.002 0.000 0.296 3 I C -0.097 176.029 176.117 0.015 0.000 0.985 3 I CA -0.138 61.172 61.300 0.018 0.000 1.260 3 I CB 1.633 39.650 38.000 0.029 0.000 1.389 3 I HN 0.672 nan 8.210 nan 0.000 0.484 4 G N 5.246 114.065 108.800 0.031 0.000 2.612 4 G HA2 0.381 4.342 3.960 0.002 0.000 0.298 4 G HA3 0.381 4.342 3.960 0.002 0.000 0.298 4 G C -1.948 173.014 174.900 0.105 0.000 1.336 4 G CA -0.330 44.800 45.100 0.051 0.000 0.953 4 G HN 0.721 nan 8.290 nan 0.000 0.482 5 H N -0.349 118.732 119.070 0.019 0.000 2.768 5 H HA 0.739 5.297 4.556 0.002 0.000 0.371 5 H C -0.812 174.551 175.328 0.058 0.000 1.151 5 H CA -0.367 55.702 56.048 0.035 0.000 1.165 5 H CB 2.224 32.002 29.762 0.026 0.000 1.722 5 H HN 0.890 nan 8.280 nan 0.000 0.543 6 G N 2.650 111.039 108.800 -0.686 0.000 2.682 6 G HA2 0.469 4.430 3.960 0.002 0.000 0.300 6 G HA3 0.469 4.430 3.960 0.002 0.000 0.300 6 G C -2.340 172.356 174.900 -0.340 0.000 1.391 6 G CA -0.604 44.288 45.100 -0.347 0.000 0.990 6 G HN 0.415 nan 8.290 nan 0.000 0.501 7 F N 1.497 121.295 119.950 -0.254 0.000 2.588 7 F HA 0.668 5.197 4.527 0.002 0.000 0.314 7 F C -1.778 173.932 175.800 -0.150 0.000 1.134 7 F CA -0.767 57.143 58.000 -0.150 0.000 0.961 7 F CB 2.617 41.607 39.000 -0.018 0.000 1.239 7 F HN 0.536 nan 8.300 nan 0.000 0.448 8 D N 3.625 123.495 120.400 -0.884 0.000 2.661 8 D HA 0.751 5.393 4.640 0.002 0.000 0.228 8 D C -1.862 173.934 176.300 -0.840 0.000 1.183 8 D CA -0.271 53.252 54.000 -0.794 0.000 0.844 8 D CB 2.826 43.247 40.800 -0.632 0.000 1.555 8 D HN 0.382 nan 8.370 nan 0.000 0.453 9 V N 2.627 122.146 119.914 -0.658 0.000 2.841 9 V HA 0.531 4.653 4.120 0.002 0.000 0.310 9 V C -0.924 174.858 176.094 -0.520 0.000 1.090 9 V CA -0.717 61.324 62.300 -0.431 0.000 0.930 9 V CB 2.253 33.915 31.823 -0.268 0.000 1.014 9 V HN 0.625 nan 8.190 nan 0.000 0.425 10 H N 1.354 120.321 119.070 -0.171 0.000 2.851 10 H HA 0.718 5.275 4.556 0.002 0.000 0.372 10 H C -0.139 175.070 175.328 -0.198 0.000 1.158 10 H CA -0.247 55.710 56.048 -0.151 0.000 1.159 10 H CB 2.371 32.061 29.762 -0.120 0.000 1.757 10 H HN 0.849 nan 8.280 nan 0.000 0.546 11 A N 2.487 125.303 122.820 -0.005 0.000 2.340 11 A HA 0.423 4.744 4.320 0.002 0.000 0.268 11 A C -0.536 177.021 177.584 -0.045 0.000 1.100 11 A CA -0.356 51.644 52.037 -0.061 0.000 0.803 11 A CB -0.075 18.930 19.000 0.007 0.000 1.043 11 A HN 0.393 nan 8.150 nan 0.000 0.488 12 F N 0.918 120.938 119.950 0.116 0.000 2.518 12 F HA 0.482 5.010 4.527 0.002 0.000 0.359 12 F C 1.233 177.078 175.800 0.076 0.000 1.118 12 F CA 1.028 59.095 58.000 0.112 0.000 1.287 12 F CB 0.825 39.917 39.000 0.154 0.000 1.132 12 F HN 0.791 nan 8.300 nan 0.000 0.587 13 G N 0.297 109.260 108.800 0.271 0.000 2.473 13 G HA2 0.562 4.523 3.960 0.002 0.000 0.298 13 G HA3 0.562 4.523 3.960 0.002 0.000 0.298 13 G C -0.553 174.403 174.900 0.093 0.000 1.575 13 G CA 0.159 45.345 45.100 0.143 0.000 0.846 13 G HN 1.226 nan 8.290 nan 0.000 0.585 14 G N 0.325 109.157 108.800 0.053 0.000 2.593 14 G HA2 0.241 4.203 3.960 0.002 0.000 0.237 14 G HA3 0.241 4.203 3.960 0.002 0.000 0.237 14 G C 0.122 175.035 174.900 0.022 0.000 1.312 14 G CA 0.726 45.842 45.100 0.026 0.000 0.896 14 G HN 1.903 nan 8.290 nan 0.000 0.574 15 E N 0.213 120.420 120.200 0.011 0.000 2.204 15 E HA 0.596 4.947 4.350 0.002 0.000 0.276 15 E C 0.785 177.394 176.600 0.016 0.000 0.974 15 E CA -0.511 55.888 56.400 -0.002 0.000 0.815 15 E CB 1.289 30.981 29.700 -0.013 0.000 1.119 15 E HN 1.235 nan 8.360 nan 0.000 0.393 16 G N 2.528 111.332 108.800 0.007 0.000 2.732 16 G HA2 0.250 4.212 3.960 0.002 0.000 0.244 16 G HA3 0.250 4.212 3.960 0.002 0.000 0.244 16 G C -2.041 172.872 174.900 0.020 0.000 1.226 16 G CA -0.741 44.381 45.100 0.037 0.000 0.860 16 G HN 0.566 nan 8.290 nan 0.000 0.583 17 P HA 0.433 nan 4.420 nan 0.000 0.283 17 P C 0.021 177.357 177.300 0.061 0.000 1.278 17 P CA -0.692 62.438 63.100 0.049 0.000 0.834 17 P CB 1.236 32.947 31.700 0.019 0.000 1.150 18 I N -2.099 118.519 120.570 0.080 0.000 2.566 18 I HA 0.565 4.736 4.170 0.002 0.000 0.303 18 I C -0.457 175.664 176.117 0.007 0.000 0.983 18 I CA -1.048 60.292 61.300 0.067 0.000 1.235 18 I CB 0.884 38.952 38.000 0.113 0.000 1.386 18 I HN 0.085 nan 8.210 nan 0.000 0.494 19 I N 5.783 126.348 120.570 -0.007 0.000 2.418 19 I HA 0.438 4.610 4.170 0.002 0.000 0.287 19 I C -0.793 175.315 176.117 -0.015 0.000 1.008 19 I CA -0.541 60.745 61.300 -0.024 0.000 1.104 19 I CB 1.747 39.724 38.000 -0.039 0.000 1.264 19 I HN 0.415 nan 8.210 nan 0.000 0.438 20 I N 4.911 125.478 120.570 -0.005 0.000 2.478 20 I HA 0.320 4.491 4.170 0.002 0.000 0.287 20 I C 0.935 177.080 176.117 0.048 0.000 1.042 20 I CA -0.466 60.842 61.300 0.014 0.000 1.067 20 I CB 1.195 39.201 38.000 0.010 0.000 1.233 20 I HN 0.886 nan 8.210 nan 0.000 0.431 21 G N 4.504 113.334 108.800 0.050 0.000 2.225 21 G HA2 -0.131 3.831 3.960 0.002 0.000 0.267 21 G HA3 -0.131 3.831 3.960 0.002 0.000 0.267 21 G C 1.048 176.038 174.900 0.151 0.000 1.024 21 G CA 0.808 45.962 45.100 0.089 0.000 0.784 21 G HN 1.749 nan 8.290 nan 0.000 0.507 22 G N -3.265 105.562 108.800 0.045 0.000 2.176 22 G HA2 -0.032 3.929 3.960 0.002 0.000 0.253 22 G HA3 -0.032 3.929 3.960 0.002 0.000 0.253 22 G C 0.344 175.227 174.900 -0.028 0.000 0.979 22 G CA 0.489 45.535 45.100 -0.091 0.000 0.641 22 G HN 1.651 nan 8.290 nan 0.000 0.530 23 V N 2.277 122.267 119.914 0.125 0.000 2.370 23 V HA 0.431 4.553 4.120 0.002 0.000 0.279 23 V C 0.888 176.986 176.094 0.007 0.000 1.029 23 V CA -0.899 61.491 62.300 0.150 0.000 0.870 23 V CB 1.388 33.330 31.823 0.197 0.000 0.984 23 V HN 0.346 nan 8.190 nan 0.000 0.451 24 R N 5.521 126.016 120.500 -0.009 0.000 2.343 24 R HA 0.368 4.709 4.340 0.002 0.000 0.326 24 R C -0.773 175.456 176.300 -0.119 0.000 1.055 24 R CA 0.079 56.151 56.100 -0.047 0.000 0.961 24 R CB 0.236 30.522 30.300 -0.023 0.000 0.978 24 R HN 0.588 nan 8.270 nan 0.000 0.443 25 I N 5.739 126.221 120.570 -0.146 0.000 2.359 25 I HA 0.219 4.390 4.170 0.002 0.000 0.284 25 I C -2.034 174.049 176.117 -0.058 0.000 1.018 25 I CA -2.647 58.512 61.300 -0.234 0.000 1.173 25 I CB 1.555 39.370 38.000 -0.309 0.000 1.326 25 I HN 0.204 nan 8.210 nan 0.000 0.462 26 P HA -0.108 nan 4.420 nan 0.000 0.261 26 P C -1.249 176.135 177.300 0.140 0.000 1.158 26 P CA 0.773 63.900 63.100 0.045 0.000 0.758 26 P CB 0.146 31.870 31.700 0.040 0.000 0.763 27 Y N 0.900 121.174 120.300 -0.045 0.000 2.641 27 Y HA 0.128 4.680 4.550 0.003 0.000 0.333 27 Y C 1.320 177.167 175.900 -0.088 0.000 1.174 27 Y CA -0.755 57.303 58.100 -0.071 0.000 1.057 27 Y CB 1.153 39.564 38.460 -0.083 0.000 1.322 27 Y HN 0.384 nan 8.280 nan 0.000 0.457 28 E N 2.087 121.753 120.200 -0.890 0.000 2.049 28 E HA -0.168 4.184 4.350 0.002 0.000 0.198 28 E C -0.275 176.073 176.600 -0.419 0.000 1.007 28 E CA 1.792 57.808 56.400 -0.640 0.000 0.809 28 E CB 0.020 29.276 29.700 -0.739 0.000 0.749 28 E HN 0.481 nan 8.360 nan 0.000 0.450 29 K N 0.020 120.135 120.400 -0.475 0.000 2.280 29 K HA 0.610 4.931 4.320 0.002 0.000 0.234 29 K C 0.187 176.868 176.600 0.135 0.000 1.028 29 K CA -0.749 55.472 56.287 -0.110 0.000 0.882 29 K CB 1.652 34.114 32.500 -0.064 0.000 1.194 29 K HN 0.018 nan 8.250 nan 0.000 0.458 30 G N 0.226 109.137 108.800 0.186 0.000 2.887 30 G HA2 0.561 4.522 3.960 0.002 0.000 0.277 30 G HA3 0.561 4.522 3.960 0.002 0.000 0.277 30 G C -1.071 174.011 174.900 0.304 0.000 1.346 30 G CA -1.139 44.098 45.100 0.229 0.000 1.058 30 G HN 0.360 nan 8.290 nan 0.000 0.535 31 L N 0.423 121.744 121.223 0.163 0.000 2.282 31 L HA 0.389 4.730 4.340 0.002 0.000 0.288 31 L C -0.273 176.577 176.870 -0.034 0.000 1.033 31 L CA -0.550 54.329 54.840 0.064 0.000 0.807 31 L CB 1.628 43.671 42.059 -0.026 0.000 1.209 31 L HN 0.218 nan 8.230 nan 0.000 0.423 32 L N 4.161 125.383 121.223 -0.001 0.000 2.360 32 L HA 0.593 4.934 4.340 0.002 0.000 0.276 32 L C 0.234 177.067 176.870 -0.063 0.000 1.121 32 L CA 0.111 54.941 54.840 -0.016 0.000 0.845 32 L CB 0.715 42.797 42.059 0.038 0.000 1.143 32 L HN 0.758 nan 8.230 nan 0.000 0.452 33 A N 1.530 124.274 122.820 -0.126 0.000 2.594 33 A HA 0.408 4.729 4.320 0.002 0.000 0.296 33 A C -0.314 177.230 177.584 -0.066 0.000 1.056 33 A CA -0.647 51.325 52.037 -0.108 0.000 0.693 33 A CB 0.613 19.309 19.000 -0.507 0.000 1.278 33 A HN 0.764 nan 8.150 nan 0.000 0.408 34 H N 0.799 119.886 119.070 0.029 0.000 2.423 34 H HA 0.000 4.558 4.556 0.002 0.000 0.297 34 H C 1.854 177.179 175.328 -0.005 0.000 1.075 34 H CA 2.072 58.132 56.048 0.021 0.000 1.342 34 H CB 0.191 29.981 29.762 0.047 0.000 1.395 34 H HN 0.748 nan 8.280 nan 0.000 0.530 35 S N 0.235 115.995 115.700 0.100 0.000 2.607 35 S HA 0.002 4.473 4.470 0.002 0.000 0.272 35 S C 1.216 175.778 174.600 -0.063 0.000 1.166 35 S CA -0.143 58.063 58.200 0.010 0.000 1.021 35 S CB 0.674 63.882 63.200 0.014 0.000 1.113 35 S HN 0.412 nan 8.310 nan 0.000 0.531 36 D N -1.503 118.850 120.400 -0.078 0.000 2.363 36 D HA 0.199 4.841 4.640 0.002 0.000 0.220 36 D C 1.338 177.552 176.300 -0.142 0.000 0.994 36 D CA 0.749 54.692 54.000 -0.095 0.000 0.890 36 D CB -0.822 39.933 40.800 -0.076 0.000 0.906 36 D HN 1.172 nan 8.370 nan 0.000 0.530 37 G N 0.106 108.777 108.800 -0.216 0.000 2.157 37 G HA2 -0.267 3.695 3.960 0.002 0.000 0.248 37 G HA3 -0.267 3.695 3.960 0.002 0.000 0.248 37 G C -0.177 174.656 174.900 -0.112 0.000 0.979 37 G CA 0.055 44.914 45.100 -0.402 0.000 0.650 37 G HN 0.474 nan 8.290 nan 0.000 0.529 38 D N 1.361 121.748 120.400 -0.023 0.000 2.398 38 D HA 0.300 4.941 4.640 0.002 0.000 0.250 38 D C 2.117 178.473 176.300 0.093 0.000 1.287 38 D CA 0.570 54.583 54.000 0.021 0.000 0.992 38 D CB 0.776 41.575 40.800 -0.003 0.000 1.071 38 D HN 0.494 nan 8.370 nan 0.000 0.514 39 V N 2.864 122.827 119.914 0.082 0.000 2.427 39 V HA -0.147 3.974 4.120 0.002 0.000 0.248 39 V C 2.318 178.420 176.094 0.012 0.000 1.051 39 V CA 1.421 63.752 62.300 0.052 0.000 1.048 39 V CB -0.995 30.811 31.823 -0.028 0.000 0.666 39 V HN 0.445 nan 8.190 nan 0.000 0.456 40 A N 0.957 123.781 122.820 0.008 0.000 1.908 40 A HA -0.065 4.256 4.320 0.002 0.000 0.218 40 A C 2.270 179.865 177.584 0.018 0.000 1.181 40 A CA 2.312 54.351 52.037 0.003 0.000 0.627 40 A CB -0.656 18.350 19.000 0.010 0.000 0.818 40 A HN 0.584 nan 8.150 nan 0.000 0.445 41 L N -2.277 118.966 121.223 0.033 0.000 2.131 41 L HA -0.082 4.259 4.340 0.002 0.000 0.206 41 L C 2.523 179.427 176.870 0.058 0.000 1.087 41 L CA 1.369 56.224 54.840 0.024 0.000 0.767 41 L CB -0.709 41.350 42.059 -0.000 0.000 0.917 41 L HN 0.615 nan 8.230 nan 0.000 0.441 42 H N 0.102 119.160 119.070 -0.020 0.000 2.352 42 H HA -0.182 4.375 4.556 0.002 0.000 0.299 42 H C 2.227 177.536 175.328 -0.031 0.000 1.097 42 H CA 1.332 57.372 56.048 -0.013 0.000 1.311 42 H CB 0.341 30.105 29.762 0.004 0.000 1.377 42 H HN 0.348 nan 8.280 nan 0.000 0.504 43 A N 0.429 123.313 122.820 0.107 0.000 1.872 43 A HA -0.089 4.232 4.320 0.002 0.000 0.214 43 A C 2.262 179.845 177.584 -0.002 0.000 1.187 43 A CA 1.078 53.115 52.037 -0.001 0.000 0.614 43 A CB -0.704 18.247 19.000 -0.082 0.000 0.826 43 A HN 0.431 nan 8.150 nan 0.000 0.442 44 L N 0.126 121.349 121.223 0.001 0.000 2.043 44 L HA -0.156 4.186 4.340 0.002 0.000 0.212 44 L C 2.437 179.310 176.870 0.006 0.000 1.075 44 L CA 2.798 57.631 54.840 -0.012 0.000 0.752 44 L CB -1.042 41.003 42.059 -0.023 0.000 0.891 44 L HN 0.384 nan 8.230 nan 0.000 0.432 45 T N -0.880 113.693 114.554 0.032 0.000 2.821 45 T HA -0.144 4.208 4.350 0.002 0.000 0.267 45 T C 1.483 176.222 174.700 0.066 0.000 1.046 45 T CA 1.443 63.573 62.100 0.050 0.000 1.139 45 T CB -0.295 68.598 68.868 0.042 0.000 0.871 45 T HN 0.366 nan 8.240 nan 0.000 0.454 46 D N 0.996 121.443 120.400 0.078 0.000 2.183 46 D HA 0.085 4.727 4.640 0.002 0.000 0.203 46 D C 2.278 178.599 176.300 0.035 0.000 0.969 46 D CA 0.884 54.928 54.000 0.073 0.000 0.842 46 D CB -0.269 40.591 40.800 0.100 0.000 0.957 46 D HN 0.389 nan 8.370 nan 0.000 0.484 47 A N 0.422 123.247 122.820 0.009 0.000 1.898 47 A HA -0.078 4.243 4.320 0.002 0.000 0.216 47 A C 2.331 179.923 177.584 0.013 0.000 1.181 47 A CA 0.782 52.819 52.037 -0.000 0.000 0.620 47 A CB -0.665 18.320 19.000 -0.026 0.000 0.819 47 A HN 0.185 nan 8.150 nan 0.000 0.442 48 L N -0.560 120.678 121.223 0.024 0.000 2.056 48 L HA -0.140 4.201 4.340 0.002 0.000 0.207 48 L C 2.532 179.421 176.870 0.031 0.000 1.078 48 L CA 0.958 55.829 54.840 0.051 0.000 0.749 48 L CB -0.554 41.570 42.059 0.109 0.000 0.901 48 L HN 0.338 nan 8.230 nan 0.000 0.433 49 L N -0.431 120.814 121.223 0.036 0.000 2.046 49 L HA -0.145 4.196 4.340 0.002 0.000 0.208 49 L C 2.655 179.514 176.870 -0.018 0.000 1.077 49 L CA 1.409 56.253 54.840 0.008 0.000 0.747 49 L CB -1.145 40.925 42.059 0.017 0.000 0.896 49 L HN 0.355 nan 8.230 nan 0.000 0.432 50 G N -0.603 108.197 108.800 -0.001 0.000 2.408 50 G HA2 -0.206 3.756 3.960 0.002 0.000 0.217 50 G HA3 -0.206 3.756 3.960 0.002 0.000 0.217 50 G C 1.771 176.651 174.900 -0.033 0.000 1.150 50 G CA 0.737 45.837 45.100 0.001 0.000 0.776 50 G HN 0.462 nan 8.290 nan 0.000 0.542 51 A N 1.039 123.824 122.820 -0.058 0.000 1.933 51 A HA 0.332 4.653 4.320 0.002 0.000 0.218 51 A C 2.589 180.010 177.584 -0.271 0.000 1.175 51 A CA 2.041 54.008 52.037 -0.117 0.000 0.628 51 A CB -0.520 18.420 19.000 -0.101 0.000 0.814 51 A HN 0.795 nan 8.150 nan 0.000 0.444 52 A N -1.728 120.895 122.820 -0.327 0.000 2.251 52 A HA 0.502 4.824 4.320 0.002 0.000 0.209 52 A C 1.370 178.864 177.584 -0.151 0.000 1.187 52 A CA 1.073 52.816 52.037 -0.490 0.000 0.823 52 A CB -0.973 17.808 19.000 -0.366 0.000 0.846 52 A HN 2.027 nan 8.150 nan 0.000 0.486 53 A N -1.406 121.362 122.820 -0.088 0.000 2.791 53 A HA -0.163 4.159 4.320 0.002 0.000 0.292 53 A C 0.663 178.240 177.584 -0.012 0.000 1.487 53 A CA 1.200 53.223 52.037 -0.023 0.000 0.760 53 A CB -2.298 16.706 19.000 0.008 0.000 1.031 53 A HN 0.659 nan 8.150 nan 0.000 0.503 54 L N -1.233 119.975 121.223 -0.025 0.000 2.741 54 L HA 0.475 4.817 4.340 0.002 0.000 0.237 54 L C 1.724 178.571 176.870 -0.039 0.000 1.178 54 L CA 0.576 55.398 54.840 -0.030 0.000 0.973 54 L CB -0.188 41.848 42.059 -0.038 0.000 1.255 54 L HN 1.424 nan 8.230 nan 0.000 0.498 55 G N 1.347 110.135 108.800 -0.020 0.000 2.596 55 G HA2 -0.281 3.680 3.960 0.002 0.000 0.258 55 G HA3 -0.281 3.680 3.960 0.002 0.000 0.258 55 G C -0.638 174.264 174.900 0.004 0.000 1.207 55 G CA 0.143 45.236 45.100 -0.012 0.000 0.954 55 G HN 0.426 nan 8.290 nan 0.000 0.551 56 D N -1.014 119.389 120.400 0.004 0.000 2.812 56 D HA 0.540 5.181 4.640 0.002 0.000 0.318 56 D C 1.854 178.172 176.300 0.030 0.000 1.234 56 D CA 0.094 54.117 54.000 0.039 0.000 0.989 56 D CB -0.236 40.609 40.800 0.076 0.000 1.442 56 D HN 1.291 nan 8.370 nan 0.000 0.537 57 I N -0.699 119.928 120.570 0.094 0.000 2.151 57 I HA -0.065 4.106 4.170 0.002 0.000 0.243 57 I C 1.913 178.111 176.117 0.135 0.000 1.080 57 I CA 2.342 63.735 61.300 0.155 0.000 1.339 57 I CB -2.127 35.924 38.000 0.086 0.000 1.039 57 I HN 0.554 nan 8.210 nan 0.000 0.409 58 G N 0.794 109.655 108.800 0.102 0.000 2.499 58 G HA2 -0.326 3.636 3.960 0.002 0.000 0.221 58 G HA3 -0.326 3.636 3.960 0.002 0.000 0.221 58 G C 1.820 176.729 174.900 0.015 0.000 1.109 58 G CA 1.116 46.259 45.100 0.071 0.000 0.749 58 G HN 0.581 nan 8.290 nan 0.000 0.568 59 K N -1.056 119.323 120.400 -0.035 0.000 2.334 59 K HA 0.305 4.626 4.320 0.002 0.000 0.195 59 K C 2.021 178.505 176.600 -0.194 0.000 1.045 59 K CA -0.126 56.112 56.287 -0.082 0.000 1.004 59 K CB 0.055 32.517 32.500 -0.062 0.000 0.837 59 K HN 0.212 nan 8.250 nan 0.000 0.510 60 L N -0.044 120.953 121.223 -0.376 0.000 2.375 60 L HA 0.145 4.487 4.340 0.002 0.000 0.215 60 L C -0.258 176.044 176.870 -0.947 0.000 1.108 60 L CA 0.827 55.194 54.840 -0.789 0.000 0.830 60 L CB 0.412 41.708 42.059 -1.271 0.000 0.959 60 L HN 0.004 nan 8.230 nan 0.000 0.457 61 F N -0.016 119.884 119.950 -0.083 0.000 2.660 61 F HA 0.419 4.948 4.527 0.002 0.000 0.352 61 F C -2.322 173.469 175.800 -0.015 0.000 1.257 61 F CA -2.572 55.391 58.000 -0.062 0.000 1.200 61 F CB -0.174 38.751 39.000 -0.125 0.000 1.473 61 F HN -0.159 nan 8.300 nan 0.000 0.561 62 P HA 0.214 nan 4.420 nan 0.000 0.281 62 P C 0.534 177.885 177.300 0.085 0.000 1.249 62 P CA -0.372 62.770 63.100 0.071 0.000 0.810 62 P CB 1.333 33.052 31.700 0.032 0.000 1.008 63 D N 0.519 120.953 120.400 0.057 0.000 2.322 63 D HA -0.131 4.510 4.640 0.002 0.000 0.210 63 D C 1.222 177.553 176.300 0.052 0.000 0.983 63 D CA 1.419 55.449 54.000 0.049 0.000 0.902 63 D CB -0.272 40.540 40.800 0.020 0.000 0.905 63 D HN 0.404 nan 8.370 nan 0.000 0.483 64 T N 0.824 115.408 114.554 0.049 0.000 2.569 64 T HA -0.162 4.189 4.350 0.002 0.000 0.263 64 T C 0.783 175.523 174.700 0.066 0.000 1.074 64 T CA 0.690 62.818 62.100 0.048 0.000 1.176 64 T CB -0.405 68.486 68.868 0.039 0.000 0.863 64 T HN 0.054 nan 8.240 nan 0.000 0.410 65 D N 2.252 122.708 120.400 0.093 0.000 2.479 65 D HA 0.007 4.648 4.640 0.002 0.000 0.257 65 D C -1.661 174.718 176.300 0.131 0.000 1.230 65 D CA -1.401 52.677 54.000 0.130 0.000 0.912 65 D CB 1.202 42.123 40.800 0.202 0.000 1.130 65 D HN 0.149 nan 8.370 nan 0.000 0.515 66 P HA 0.021 nan 4.420 nan 0.000 0.224 66 P C 1.117 178.436 177.300 0.032 0.000 1.157 66 P CA 0.637 63.770 63.100 0.054 0.000 0.799 66 P CB 0.144 31.859 31.700 0.024 0.000 0.809 67 A N -0.418 122.412 122.820 0.016 0.000 1.954 67 A HA -0.227 4.095 4.320 0.002 0.000 0.222 67 A C 1.570 178.945 177.584 -0.348 0.000 1.199 67 A CA 1.980 53.918 52.037 -0.165 0.000 0.657 67 A CB -1.830 17.075 19.000 -0.158 0.000 0.823 67 A HN 0.223 nan 8.150 nan 0.000 0.463 68 F N -0.572 119.397 119.950 0.032 0.000 2.653 68 F HA 0.236 4.764 4.527 0.003 0.000 0.304 68 F C 0.561 176.329 175.800 -0.054 0.000 1.092 68 F CA -0.309 57.670 58.000 -0.035 0.000 1.279 68 F CB 0.332 39.281 39.000 -0.086 0.000 1.044 68 F HN -0.048 nan 8.300 nan 0.000 0.564 69 K N 0.578 121.039 120.400 0.102 0.000 2.472 69 K HA 0.234 4.555 4.320 0.002 0.000 0.280 69 K C 1.304 177.919 176.600 0.025 0.000 1.028 69 K CA 0.918 57.243 56.287 0.063 0.000 1.045 69 K CB 0.055 32.584 32.500 0.049 0.000 0.902 69 K HN 0.394 nan 8.250 nan 0.000 0.478 70 G N 1.680 110.494 108.800 0.023 0.000 2.189 70 G HA2 -0.354 3.607 3.960 0.002 0.000 0.267 70 G HA3 -0.354 3.607 3.960 0.002 0.000 0.267 70 G C 0.279 175.169 174.900 -0.017 0.000 0.975 70 G CA 0.263 45.363 45.100 -0.000 0.000 0.644 70 G HN 0.850 nan 8.290 nan 0.000 0.537 71 A N 0.500 123.316 122.820 -0.007 0.000 2.462 71 A HA 0.538 4.859 4.320 0.002 0.000 0.243 71 A C 0.607 178.166 177.584 -0.042 0.000 1.076 71 A CA 0.638 52.670 52.037 -0.009 0.000 0.773 71 A CB 0.142 19.192 19.000 0.084 0.000 1.010 71 A HN 1.111 nan 8.150 nan 0.000 0.493 72 D N 1.318 121.687 120.400 -0.051 0.000 2.358 72 D HA 0.244 4.885 4.640 0.002 0.000 0.244 72 D C 0.840 177.083 176.300 -0.095 0.000 1.163 72 D CA 0.152 54.107 54.000 -0.074 0.000 0.945 72 D CB 0.689 41.442 40.800 -0.078 0.000 1.152 72 D HN 0.177 nan 8.370 nan 0.000 0.451 73 S N -0.185 115.453 115.700 -0.104 0.000 2.442 73 S HA -0.129 4.343 4.470 0.002 0.000 0.236 73 S C 1.717 176.254 174.600 -0.104 0.000 1.007 73 S CA 0.662 58.790 58.200 -0.119 0.000 0.965 73 S CB -0.260 62.887 63.200 -0.088 0.000 0.773 73 S HN 0.427 nan 8.310 nan 0.000 0.504 74 R N 0.887 121.332 120.500 -0.092 0.000 2.093 74 R HA 0.006 4.347 4.340 0.002 0.000 0.224 74 R C 2.198 178.475 176.300 -0.038 0.000 1.101 74 R CA 1.069 57.125 56.100 -0.073 0.000 0.979 74 R CB -0.179 30.055 30.300 -0.109 0.000 0.877 74 R HN 0.512 nan 8.270 nan 0.000 0.441 75 E N 0.829 121.012 120.200 -0.029 0.000 2.077 75 E HA -0.177 4.174 4.350 0.002 0.000 0.193 75 E C 2.057 178.677 176.600 0.032 0.000 0.989 75 E CA 1.031 57.459 56.400 0.046 0.000 0.800 75 E CB -0.125 29.623 29.700 0.081 0.000 0.746 75 E HN 0.229 nan 8.360 nan 0.000 0.452 76 L N 0.564 121.704 121.223 -0.140 0.000 2.012 76 L HA -0.216 4.126 4.340 0.002 0.000 0.210 76 L C 2.548 179.346 176.870 -0.120 0.000 1.073 76 L CA 0.661 55.256 54.840 -0.408 0.000 0.748 76 L CB -0.477 41.225 42.059 -0.595 0.000 0.891 76 L HN 0.175 nan 8.230 nan 0.000 0.431 77 L N 0.007 121.198 121.223 -0.053 0.000 2.043 77 L HA -0.233 4.108 4.340 0.002 0.000 0.212 77 L C 2.708 179.648 176.870 0.116 0.000 1.075 77 L CA 1.817 56.673 54.840 0.027 0.000 0.752 77 L CB -0.521 41.531 42.059 -0.012 0.000 0.891 77 L HN 0.120 nan 8.230 nan 0.000 0.432 78 R N -0.897 119.671 120.500 0.113 0.000 2.115 78 R HA -0.160 4.181 4.340 0.002 0.000 0.230 78 R C 2.137 178.577 176.300 0.234 0.000 1.111 78 R CA 1.206 57.424 56.100 0.196 0.000 0.976 78 R CB -0.211 30.181 30.300 0.153 0.000 0.870 78 R HN 0.418 nan 8.270 nan 0.000 0.445 79 E N 1.050 121.366 120.200 0.193 0.000 2.112 79 E HA -0.040 4.311 4.350 0.002 0.000 0.190 79 E C 1.806 178.514 176.600 0.180 0.000 0.979 79 E CA 1.252 57.772 56.400 0.199 0.000 0.814 79 E CB -0.073 29.726 29.700 0.165 0.000 0.762 79 E HN 0.249 nan 8.360 nan 0.000 0.460 80 A N 1.059 124.018 122.820 0.233 0.000 1.908 80 A HA -0.191 4.131 4.320 0.002 0.000 0.218 80 A C 2.250 179.973 177.584 0.233 0.000 1.181 80 A CA 1.427 53.575 52.037 0.184 0.000 0.627 80 A CB -1.404 17.721 19.000 0.208 0.000 0.818 80 A HN 0.686 nan 8.150 nan 0.000 0.445 81 W N 0.502 121.828 121.300 0.044 0.000 2.358 81 W HA -0.186 4.474 4.660 0.001 0.000 0.303 81 W C 2.446 178.993 176.519 0.047 0.000 1.208 81 W CA 1.384 58.754 57.345 0.041 0.000 1.274 81 W CB -0.139 29.344 29.460 0.039 0.000 1.138 81 W HN 0.334 nan 8.180 nan 0.000 0.515 82 R N 0.005 120.544 120.500 0.064 0.000 2.080 82 R HA -0.195 4.146 4.340 0.002 0.000 0.236 82 R C 2.346 178.584 176.300 -0.103 0.000 1.137 82 R CA 2.015 58.081 56.100 -0.058 0.000 0.943 82 R CB -0.605 29.721 30.300 0.042 0.000 0.846 82 R HN 0.176 nan 8.270 nan 0.000 0.431 83 R N 0.222 120.699 120.500 -0.038 0.000 2.096 83 R HA -0.085 4.256 4.340 0.002 0.000 0.235 83 R C 2.335 178.600 176.300 -0.058 0.000 1.127 83 R CA 1.257 57.328 56.100 -0.048 0.000 0.968 83 R CB -0.342 29.926 30.300 -0.054 0.000 0.861 83 R HN 0.269 nan 8.270 nan 0.000 0.440 84 I N 0.926 121.457 120.570 -0.064 0.000 2.202 84 I HA -0.299 3.872 4.170 0.002 0.000 0.242 84 I C 2.416 178.445 176.117 -0.147 0.000 1.091 84 I CA 1.448 62.718 61.300 -0.050 0.000 1.368 84 I CB -0.257 37.749 38.000 0.010 0.000 1.058 84 I HN 0.225 nan 8.210 nan 0.000 0.410 85 Q N 0.517 120.040 119.800 -0.461 0.000 2.096 85 Q HA -0.224 4.117 4.340 0.002 0.000 0.204 85 Q C 2.363 178.224 176.000 -0.231 0.000 0.982 85 Q CA 1.789 57.315 55.803 -0.462 0.000 0.850 85 Q CB -0.353 28.008 28.738 -0.628 0.000 0.901 85 Q HN 0.585 nan 8.270 nan 0.000 0.422 86 A N 1.221 123.939 122.820 -0.170 0.000 2.131 86 A HA -0.188 4.134 4.320 0.002 0.000 0.220 86 A C 1.606 179.131 177.584 -0.098 0.000 1.158 86 A CA 1.231 53.202 52.037 -0.110 0.000 0.665 86 A CB -0.165 18.789 19.000 -0.076 0.000 0.795 86 A HN 0.175 nan 8.150 nan 0.000 0.460 87 K N -1.604 118.743 120.400 -0.088 0.000 2.374 87 K HA 0.233 4.555 4.320 0.002 0.000 0.196 87 K C 0.911 177.317 176.600 -0.323 0.000 1.023 87 K CA 0.589 56.800 56.287 -0.126 0.000 1.103 87 K CB 0.226 32.741 32.500 0.024 0.000 0.848 87 K HN 0.705 nan 8.250 nan 0.000 0.528 88 G N 1.599 110.234 108.800 -0.275 0.000 2.130 88 G HA2 -0.242 3.720 3.960 0.002 0.000 0.216 88 G HA3 -0.242 3.720 3.960 0.002 0.000 0.216 88 G C -0.571 174.123 174.900 -0.342 0.000 0.999 88 G CA -0.373 44.551 45.100 -0.294 0.000 0.686 88 G HN 0.204 nan 8.290 nan 0.000 0.515 89 Y N 1.381 121.612 120.300 -0.115 0.000 2.323 89 Y HA 0.604 5.155 4.550 0.002 0.000 0.331 89 Y C 1.248 177.089 175.900 -0.098 0.000 1.092 89 Y CA 0.108 58.165 58.100 -0.072 0.000 1.150 89 Y CB 1.526 39.961 38.460 -0.041 0.000 1.200 89 Y HN 0.275 nan 8.280 nan 0.000 0.472 90 T N 0.451 115.114 114.554 0.182 0.000 2.949 90 T HA 0.535 4.887 4.350 0.002 0.000 0.287 90 T C -0.807 174.120 174.700 0.380 0.000 1.034 90 T CA -1.024 61.213 62.100 0.228 0.000 1.018 90 T CB 1.509 70.467 68.868 0.150 0.000 1.135 90 T HN 0.441 nan 8.240 nan 0.000 0.532 91 L N 1.891 123.393 121.223 0.465 0.000 2.360 91 L HA 0.552 4.894 4.340 0.002 0.000 0.276 91 L C 1.091 178.056 176.870 0.159 0.000 1.121 91 L CA 0.393 55.413 54.840 0.301 0.000 0.845 91 L CB 0.203 42.323 42.059 0.102 0.000 1.143 91 L HN 0.930 nan 8.230 nan 0.000 0.452 92 G N 4.468 113.342 108.800 0.123 0.000 2.629 92 G HA2 -0.005 3.956 3.960 0.002 0.000 0.213 92 G HA3 -0.005 3.956 3.960 0.002 0.000 0.213 92 G C 0.066 174.999 174.900 0.055 0.000 1.425 92 G CA 0.577 45.728 45.100 0.084 0.000 0.929 92 G HN 0.803 nan 8.290 nan 0.000 0.527 93 N N -1.567 117.155 118.700 0.036 0.000 2.732 93 N HA 0.439 5.180 4.740 0.002 0.000 0.259 93 N C -1.217 174.293 175.510 -0.001 0.000 1.402 93 N CA -0.176 52.883 53.050 0.014 0.000 0.829 93 N CB 2.228 40.728 38.487 0.022 0.000 1.495 93 N HN 0.846 nan 8.380 nan 0.000 0.511 94 V N -2.607 117.297 119.914 -0.016 0.000 2.962 94 V HA 0.733 4.855 4.120 0.002 0.000 0.313 94 V C -1.482 174.606 176.094 -0.009 0.000 1.099 94 V CA -0.635 61.654 62.300 -0.019 0.000 0.971 94 V CB 1.850 33.645 31.823 -0.047 0.000 1.028 94 V HN 0.824 nan 8.190 nan 0.000 0.430 95 D N 1.475 121.873 120.400 -0.003 0.000 2.863 95 D HA 0.700 5.341 4.640 0.002 0.000 0.245 95 D C -1.351 174.950 176.300 0.003 0.000 1.211 95 D CA -0.088 53.914 54.000 0.004 0.000 0.888 95 D CB 2.186 42.995 40.800 0.014 0.000 1.483 95 D HN 0.663 nan 8.370 nan 0.000 0.533 96 V N 2.629 122.544 119.914 0.001 0.000 2.588 96 V HA 0.547 4.669 4.120 0.002 0.000 0.304 96 V C -0.018 176.080 176.094 0.006 0.000 1.042 96 V CA -0.657 61.643 62.300 -0.001 0.000 0.877 96 V CB 2.107 33.926 31.823 -0.007 0.000 0.996 96 V HN 0.595 nan 8.190 nan 0.000 0.425 97 T N 5.965 120.525 114.554 0.011 0.000 2.842 97 T HA 0.571 4.923 4.350 0.002 0.000 0.308 97 T C -0.159 174.545 174.700 0.006 0.000 1.041 97 T CA -0.091 62.018 62.100 0.015 0.000 0.964 97 T CB 0.360 69.246 68.868 0.030 0.000 0.972 97 T HN 0.402 nan 8.240 nan 0.000 0.460 98 I N 4.084 124.653 120.570 -0.001 0.000 2.416 98 I HA 0.339 4.510 4.170 0.002 0.000 0.288 98 I C -0.006 176.100 176.117 -0.017 0.000 1.051 98 I CA -0.313 60.979 61.300 -0.014 0.000 1.375 98 I CB 0.741 38.736 38.000 -0.007 0.000 1.407 98 I HN 0.494 nan 8.210 nan 0.000 0.516 99 I N 6.894 127.444 120.570 -0.034 0.000 2.371 99 I HA 0.583 4.754 4.170 0.002 0.000 0.282 99 I C -0.033 176.042 176.117 -0.070 0.000 1.031 99 I CA -0.001 61.272 61.300 -0.046 0.000 1.180 99 I CB 0.926 38.899 38.000 -0.045 0.000 1.336 99 I HN 0.649 nan 8.210 nan 0.000 0.467 100 A N 4.195 126.988 122.820 -0.046 0.000 2.520 100 A HA 0.516 4.837 4.320 0.002 0.000 0.298 100 A C 0.133 177.712 177.584 -0.008 0.000 1.051 100 A CA -0.490 51.532 52.037 -0.026 0.000 0.690 100 A CB 1.964 20.959 19.000 -0.008 0.000 1.281 100 A HN 0.516 nan 8.150 nan 0.000 0.402 101 Q N 0.592 120.404 119.800 0.020 0.000 2.172 101 Q HA 0.366 4.707 4.340 0.002 0.000 0.200 101 Q C 0.431 176.445 176.000 0.023 0.000 0.964 101 Q CA 2.073 57.892 55.803 0.027 0.000 0.855 101 Q CB 0.100 28.870 28.738 0.055 0.000 0.918 101 Q HN 1.549 nan 8.270 nan 0.000 0.444 102 A N -0.917 121.906 122.820 0.005 0.000 2.597 102 A HA 0.607 4.928 4.320 0.002 0.000 0.292 102 A C -2.811 174.562 177.584 -0.353 0.000 1.057 102 A CA -1.262 50.727 52.037 -0.080 0.000 0.674 102 A CB 0.646 19.660 19.000 0.022 0.000 1.278 102 A HN 0.042 nan 8.150 nan 0.000 0.416 103 P HA 0.366 nan 4.420 nan 0.000 0.297 103 P C -0.948 176.335 177.300 -0.029 0.000 1.303 103 P CA -0.362 62.636 63.100 -0.170 0.000 0.753 103 P CB 0.388 32.020 31.700 -0.114 0.000 1.281 104 K N 0.384 120.815 120.400 0.051 0.000 2.249 104 K HA 0.253 4.575 4.320 0.002 0.000 0.280 104 K C 0.860 177.541 176.600 0.135 0.000 1.033 104 K CA -0.143 56.182 56.287 0.063 0.000 0.946 104 K CB 0.734 33.262 32.500 0.047 0.000 1.005 104 K HN 0.381 nan 8.250 nan 0.000 0.469 105 M N 1.821 121.477 119.600 0.093 0.000 2.653 105 M HA -0.021 4.460 4.480 0.002 0.000 0.259 105 M C 1.784 178.112 176.300 0.047 0.000 1.244 105 M CA 0.331 55.727 55.300 0.160 0.000 1.163 105 M CB -0.776 31.875 32.600 0.084 0.000 1.309 105 M HN 0.485 nan 8.290 nan 0.000 0.509 106 L N 2.602 123.805 121.223 -0.034 0.000 2.034 106 L HA -0.159 4.182 4.340 0.002 0.000 0.217 106 L C -0.881 175.895 176.870 -0.158 0.000 1.077 106 L CA 2.600 57.394 54.840 -0.076 0.000 0.769 106 L CB -1.771 40.250 42.059 -0.063 0.000 0.890 106 L HN 0.111 nan 8.230 nan 0.000 0.435 107 P HA -0.056 nan 4.420 nan 0.000 0.233 107 P C 0.538 177.607 177.300 -0.384 0.000 1.167 107 P CA 1.453 64.327 63.100 -0.377 0.000 0.770 107 P CB -0.126 31.291 31.700 -0.472 0.000 0.837 108 H N -2.237 116.830 119.070 -0.005 0.000 2.592 108 H HA 0.248 4.805 4.556 0.002 0.000 0.265 108 H C 1.798 177.118 175.328 -0.012 0.000 0.955 108 H CA -0.117 55.931 56.048 -0.000 0.000 1.175 108 H CB -0.218 29.556 29.762 0.020 0.000 1.433 108 H HN 0.041 nan 8.280 nan 0.000 0.537 109 I N 1.336 121.931 120.570 0.041 0.000 2.252 109 I HA -0.121 4.050 4.170 0.002 0.000 0.245 109 I C -0.698 175.407 176.117 -0.020 0.000 1.102 109 I CA 0.700 62.012 61.300 0.019 0.000 1.385 109 I CB -0.742 37.259 38.000 0.002 0.000 1.064 109 I HN 0.187 nan 8.210 nan 0.000 0.414 110 P HA -0.206 nan 4.420 nan 0.000 0.216 110 P C 1.524 178.745 177.300 -0.132 0.000 1.153 110 P CA 1.493 64.549 63.100 -0.075 0.000 0.858 110 P CB -0.053 31.604 31.700 -0.073 0.000 0.789 111 Q N -1.359 118.348 119.800 -0.154 0.000 2.079 111 Q HA -0.078 4.263 4.340 0.002 0.000 0.200 111 Q C 2.181 177.935 176.000 -0.410 0.000 0.974 111 Q CA 1.357 56.946 55.803 -0.357 0.000 0.840 111 Q CB -0.441 28.140 28.738 -0.262 0.000 0.898 111 Q HN 0.312 nan 8.270 nan 0.000 0.430 112 M N -0.183 119.366 119.600 -0.084 0.000 2.117 112 M HA -0.191 4.291 4.480 0.002 0.000 0.262 112 M C 2.083 178.387 176.300 0.007 0.000 1.065 112 M CA 1.571 56.911 55.300 0.067 0.000 1.114 112 M CB -0.301 32.350 32.600 0.084 0.000 1.361 112 M HN 0.078 nan 8.290 nan 0.000 0.408 113 R N -0.142 120.328 120.500 -0.050 0.000 2.092 113 R HA -0.075 4.266 4.340 0.002 0.000 0.231 113 R C 2.238 178.493 176.300 -0.075 0.000 1.119 113 R CA 1.148 57.220 56.100 -0.047 0.000 0.970 113 R CB -0.633 29.639 30.300 -0.046 0.000 0.864 113 R HN 0.237 nan 8.270 nan 0.000 0.440 114 V N 0.811 120.624 119.914 -0.168 0.000 2.255 114 V HA -0.265 3.857 4.120 0.002 0.000 0.247 114 V C 2.034 178.062 176.094 -0.110 0.000 1.051 114 V CA 1.892 64.067 62.300 -0.208 0.000 1.018 114 V CB -0.523 31.078 31.823 -0.370 0.000 0.641 114 V HN 0.124 nan 8.190 nan 0.000 0.445 115 F N -0.295 119.647 119.950 -0.013 0.000 2.134 115 F HA -0.110 4.419 4.527 0.002 0.000 0.299 115 F C 2.164 177.939 175.800 -0.041 0.000 1.097 115 F CA 1.173 59.161 58.000 -0.020 0.000 1.264 115 F CB -0.986 38.005 39.000 -0.016 0.000 1.001 115 F HN 0.077 nan 8.300 nan 0.000 0.479 116 I N -0.169 120.480 120.570 0.132 0.000 2.226 116 I HA -0.296 3.876 4.170 0.002 0.000 0.245 116 I C 2.631 178.720 176.117 -0.047 0.000 1.100 116 I CA 1.170 62.478 61.300 0.014 0.000 1.374 116 I CB -0.795 37.196 38.000 -0.015 0.000 1.057 116 I HN 0.092 nan 8.210 nan 0.000 0.413 117 A N 0.541 123.342 122.820 -0.030 0.000 1.873 117 A HA -0.298 4.024 4.320 0.002 0.000 0.218 117 A C 2.217 179.780 177.584 -0.035 0.000 1.193 117 A CA 2.168 54.179 52.037 -0.044 0.000 0.629 117 A CB -0.801 18.185 19.000 -0.022 0.000 0.826 117 A HN 0.459 nan 8.150 nan 0.000 0.447 118 E N -0.448 119.761 120.200 0.015 0.000 2.033 118 E HA -0.229 4.122 4.350 0.002 0.000 0.199 118 E C 1.717 178.328 176.600 0.018 0.000 1.011 118 E CA 1.375 57.797 56.400 0.038 0.000 0.815 118 E CB -0.306 29.450 29.700 0.094 0.000 0.755 118 E HN 0.536 nan 8.360 nan 0.000 0.451 119 D N 0.192 120.597 120.400 0.008 0.000 2.182 119 D HA -0.130 4.511 4.640 0.002 0.000 0.201 119 D C 1.538 177.754 176.300 -0.139 0.000 0.986 119 D CA 0.979 54.966 54.000 -0.021 0.000 0.847 119 D CB 0.043 40.830 40.800 -0.023 0.000 0.942 119 D HN 0.183 nan 8.370 nan 0.000 0.467 120 L N -0.910 120.146 121.223 -0.279 0.000 2.728 120 L HA 0.288 4.630 4.340 0.002 0.000 0.238 120 L C 0.894 177.609 176.870 -0.259 0.000 1.143 120 L CA -0.102 54.344 54.840 -0.658 0.000 0.937 120 L CB 0.067 41.617 42.059 -0.848 0.000 1.225 120 L HN -0.027 nan 8.230 nan 0.000 0.507 121 G N 2.007 110.773 108.800 -0.057 0.000 2.372 121 G HA2 -0.280 3.681 3.960 0.002 0.000 0.297 121 G HA3 -0.280 3.681 3.960 0.002 0.000 0.297 121 G C 0.093 174.974 174.900 -0.032 0.000 1.005 121 G CA 0.399 45.513 45.100 0.024 0.000 1.173 121 G HN 0.548 nan 8.290 nan 0.000 0.511 122 C N -1.906 117.336 119.300 -0.097 0.000 3.318 122 C HA 0.853 5.314 4.460 0.002 0.000 0.329 122 C C 0.414 175.307 174.990 -0.162 0.000 1.449 122 C CA -1.909 57.008 59.018 -0.167 0.000 1.397 122 C CB 0.811 28.481 27.740 -0.118 0.000 1.810 122 C HN 0.589 nan 8.230 nan 0.000 0.449 123 H N 0.192 119.263 119.070 0.002 0.000 2.690 123 H HA 0.236 4.794 4.556 0.002 0.000 0.365 123 H C 1.232 176.550 175.328 -0.018 0.000 1.142 123 H CA 0.023 56.069 56.048 -0.004 0.000 1.417 123 H CB 0.585 30.348 29.762 0.001 0.000 1.446 123 H HN 0.575 nan 8.280 nan 0.000 0.599 124 M N 0.998 120.666 119.600 0.114 0.000 2.446 124 M HA -0.172 4.309 4.480 0.002 0.000 0.263 124 M C 1.078 177.401 176.300 0.039 0.000 1.066 124 M CA 1.054 56.379 55.300 0.041 0.000 1.087 124 M CB -0.064 32.544 32.600 0.013 0.000 1.406 124 M HN 0.668 nan 8.290 nan 0.000 0.459 125 D N 0.622 121.065 120.400 0.071 0.000 2.264 125 D HA -0.135 4.506 4.640 0.002 0.000 0.208 125 D C 1.009 177.336 176.300 0.045 0.000 0.966 125 D CA 1.036 55.061 54.000 0.042 0.000 0.864 125 D CB 0.021 40.836 40.800 0.026 0.000 0.933 125 D HN 0.240 nan 8.370 nan 0.000 0.499 126 D N -0.658 119.778 120.400 0.060 0.000 2.340 126 D HA 0.041 4.683 4.640 0.002 0.000 0.220 126 D C -0.370 175.930 176.300 0.000 0.000 1.039 126 D CA 0.180 54.200 54.000 0.034 0.000 0.866 126 D CB 0.927 41.746 40.800 0.031 0.000 0.913 126 D HN 0.022 nan 8.370 nan 0.000 0.523 127 V N 1.328 121.240 119.914 -0.003 0.000 2.447 127 V HA 0.232 4.353 4.120 0.002 0.000 0.292 127 V C -0.461 175.626 176.094 -0.012 0.000 1.021 127 V CA -1.007 61.282 62.300 -0.019 0.000 0.850 127 V CB 1.832 33.638 31.823 -0.029 0.000 1.005 127 V HN -0.129 nan 8.190 nan 0.000 0.426 128 N N 3.287 121.982 118.700 -0.010 0.000 2.424 128 N HA 0.658 5.399 4.740 0.002 0.000 0.271 128 N C -1.095 174.412 175.510 -0.005 0.000 0.985 128 N CA -0.235 52.812 53.050 -0.006 0.000 0.921 128 N CB 1.803 40.289 38.487 -0.001 0.000 1.149 128 N HN 0.422 nan 8.380 nan 0.000 0.492 129 V N 3.842 123.753 119.914 -0.005 0.000 2.448 129 V HA 0.490 4.611 4.120 0.002 0.000 0.295 129 V C -0.205 175.890 176.094 0.001 0.000 1.025 129 V CA -0.739 61.561 62.300 -0.000 0.000 0.859 129 V CB 1.278 33.104 31.823 0.004 0.000 0.988 129 V HN 0.707 nan 8.190 nan 0.000 0.431 130 K N 3.449 123.851 120.400 0.003 0.000 2.400 130 K HA 0.981 5.302 4.320 0.002 0.000 0.246 130 K C -1.017 175.586 176.600 0.004 0.000 0.995 130 K CA -0.881 55.407 56.287 0.003 0.000 0.840 130 K CB 2.884 35.385 32.500 0.003 0.000 1.293 130 K HN 0.695 nan 8.250 nan 0.000 0.445 131 A N 0.729 123.550 122.820 0.003 0.000 2.414 131 A HA 0.713 5.035 4.320 0.002 0.000 0.306 131 A C -1.035 176.548 177.584 -0.001 0.000 1.054 131 A CA -0.615 51.423 52.037 0.002 0.000 0.724 131 A CB 2.128 21.132 19.000 0.006 0.000 1.267 131 A HN 0.763 nan 8.150 nan 0.000 0.418 132 T N -0.113 114.438 114.554 -0.004 0.000 2.792 132 T HA 0.757 5.109 4.350 0.002 0.000 0.303 132 T C -0.251 174.440 174.700 -0.014 0.000 1.310 132 T CA 0.347 62.444 62.100 -0.006 0.000 1.007 132 T CB 1.548 70.414 68.868 -0.004 0.000 1.335 132 T HN 1.578 nan 8.240 nan 0.000 0.504 133 T N -1.051 113.494 114.554 -0.015 0.000 2.927 133 T HA 0.593 4.944 4.350 0.002 0.000 0.286 133 T C 0.743 175.425 174.700 -0.030 0.000 1.040 133 T CA -0.040 62.047 62.100 -0.023 0.000 1.010 133 T CB 1.187 70.047 68.868 -0.012 0.000 1.177 133 T HN 0.733 nan 8.240 nan 0.000 0.546 134 T N -1.496 113.033 114.554 -0.042 0.000 3.243 134 T HA 0.254 4.606 4.350 0.002 0.000 0.264 134 T C -0.175 174.510 174.700 -0.026 0.000 1.000 134 T CA -0.599 61.475 62.100 -0.043 0.000 0.901 134 T CB -0.613 68.209 68.868 -0.078 0.000 1.083 134 T HN 0.763 nan 8.240 nan 0.000 0.559 135 E N 2.482 122.673 120.200 -0.015 0.000 2.210 135 E HA -0.227 4.124 4.350 0.002 0.000 0.201 135 E C 0.203 176.802 176.600 -0.002 0.000 1.339 135 E CA 0.594 56.991 56.400 -0.005 0.000 0.699 135 E CB -1.585 28.113 29.700 -0.003 0.000 1.126 135 E HN 0.666 nan 8.360 nan 0.000 0.355 136 K N -2.962 117.439 120.400 0.001 0.000 3.495 136 K HA -0.229 4.093 4.320 0.002 0.000 0.315 136 K C 0.717 177.321 176.600 0.007 0.000 1.301 136 K CA 1.472 57.765 56.287 0.010 0.000 0.985 136 K CB -1.742 30.768 32.500 0.017 0.000 1.244 136 K HN 0.426 nan 8.250 nan 0.000 0.433 137 L N 0.520 121.739 121.223 -0.007 0.000 2.379 137 L HA 0.557 4.898 4.340 0.002 0.000 0.269 137 L C 1.421 178.275 176.870 -0.026 0.000 1.084 137 L CA 0.437 55.275 54.840 -0.005 0.000 0.802 137 L CB 1.318 43.374 42.059 -0.004 0.000 1.175 137 L HN 0.381 nan 8.230 nan 0.000 0.448 138 G N 1.205 110.010 108.800 0.008 0.000 2.750 138 G HA2 -0.339 3.622 3.960 0.002 0.000 0.228 138 G HA3 -0.339 3.622 3.960 0.002 0.000 0.228 138 G C 0.045 174.973 174.900 0.045 0.000 1.367 138 G CA 0.417 45.533 45.100 0.026 0.000 0.871 138 G HN 0.849 nan 8.290 nan 0.000 0.560 139 F N -0.704 119.269 119.950 0.039 0.000 2.456 139 F HA 0.119 4.648 4.527 0.002 0.000 0.298 139 F C 2.593 178.423 175.800 0.049 0.000 1.104 139 F CA 1.740 59.765 58.000 0.041 0.000 1.435 139 F CB -1.224 37.793 39.000 0.028 0.000 1.078 139 F HN 0.646 nan 8.300 nan 0.000 0.546 140 T N -1.293 112.894 114.554 -0.611 0.000 2.737 140 T HA 0.011 4.363 4.350 0.002 0.000 0.265 140 T C 2.332 176.977 174.700 -0.092 0.000 1.038 140 T CA 1.041 62.925 62.100 -0.361 0.000 1.144 140 T CB -1.465 67.137 68.868 -0.442 0.000 0.866 140 T HN 0.392 nan 8.240 nan 0.000 0.434 141 G N 1.919 110.666 108.800 -0.088 0.000 2.446 141 G HA2 -0.230 3.731 3.960 0.002 0.000 0.217 141 G HA3 -0.230 3.731 3.960 0.002 0.000 0.217 141 G C 1.744 176.670 174.900 0.043 0.000 1.168 141 G CA 0.337 45.430 45.100 -0.012 0.000 0.771 141 G HN 0.524 nan 8.290 nan 0.000 0.551 142 R N 0.301 120.842 120.500 0.069 0.000 2.323 142 R HA 0.213 4.555 4.340 0.002 0.000 0.198 142 R C 1.698 178.085 176.300 0.145 0.000 0.988 142 R CA 0.434 56.593 56.100 0.099 0.000 1.041 142 R CB -0.036 30.328 30.300 0.106 0.000 0.926 142 R HN 0.419 nan 8.270 nan 0.000 0.476 143 G N 1.325 110.237 108.800 0.187 0.000 2.143 143 G HA2 -0.311 3.651 3.960 0.002 0.000 0.248 143 G HA3 -0.311 3.651 3.960 0.002 0.000 0.248 143 G C 0.483 175.672 174.900 0.482 0.000 0.991 143 G CA 0.412 45.704 45.100 0.320 0.000 0.689 143 G HN 0.448 nan 8.290 nan 0.000 0.522 144 E N -0.567 119.846 120.200 0.356 0.000 2.216 144 E HA 0.368 4.719 4.350 0.002 0.000 0.192 144 E C 1.595 178.329 176.600 0.223 0.000 0.988 144 E CA 0.846 57.447 56.400 0.335 0.000 0.834 144 E CB 0.209 30.071 29.700 0.271 0.000 0.772 144 E HN 0.844 nan 8.360 nan 0.000 0.479 145 G N -0.304 108.547 108.800 0.085 0.000 2.554 145 G HA2 0.519 4.481 3.960 0.002 0.000 0.306 145 G HA3 0.519 4.481 3.960 0.002 0.000 0.306 145 G C -1.610 173.068 174.900 -0.369 0.000 1.320 145 G CA -0.919 43.951 45.100 -0.382 0.000 0.800 145 G HN -0.023 nan 8.290 nan 0.000 0.481 146 I N 0.624 120.967 120.570 -0.378 0.000 2.509 146 I HA 0.663 4.835 4.170 0.002 0.000 0.293 146 I C 0.458 176.502 176.117 -0.123 0.000 1.020 146 I CA -0.857 60.316 61.300 -0.211 0.000 1.088 146 I CB 2.086 39.965 38.000 -0.200 0.000 1.267 146 I HN 0.748 nan 8.210 nan 0.000 0.430 147 A N 4.322 127.067 122.820 -0.124 0.000 2.313 147 A HA 0.846 5.167 4.320 0.002 0.000 0.323 147 A C -1.232 176.251 177.584 -0.169 0.000 1.133 147 A CA -0.505 51.424 52.037 -0.179 0.000 0.847 147 A CB 1.821 20.773 19.000 -0.080 0.000 1.308 147 A HN 0.814 nan 8.150 nan 0.000 0.475 148 C N 0.285 119.433 119.300 -0.254 0.000 2.752 148 C HA 0.598 5.059 4.460 0.002 0.000 0.360 148 C C -1.175 173.765 174.990 -0.082 0.000 1.081 148 C CA -0.493 58.447 59.018 -0.129 0.000 1.272 148 C CB 0.415 28.088 27.740 -0.113 0.000 1.754 148 C HN 0.885 nan 8.230 nan 0.000 0.483 149 E N 2.949 123.177 120.200 0.046 0.000 2.191 149 E HA 0.693 5.044 4.350 0.002 0.000 0.274 149 E C -0.461 176.137 176.600 -0.004 0.000 0.948 149 E CA -0.380 56.076 56.400 0.092 0.000 0.802 149 E CB 2.096 31.912 29.700 0.194 0.000 1.137 149 E HN 0.861 nan 8.360 nan 0.000 0.397 150 A N 1.936 124.704 122.820 -0.087 0.000 2.398 150 A HA 0.568 4.889 4.320 0.002 0.000 0.301 150 A C -0.577 176.965 177.584 -0.071 0.000 1.041 150 A CA -0.735 51.263 52.037 -0.066 0.000 0.711 150 A CB 1.146 20.106 19.000 -0.067 0.000 1.240 150 A HN 0.355 nan 8.150 nan 0.000 0.420 151 V N -0.905 119.012 119.914 0.006 0.000 2.815 151 V HA 1.012 5.134 4.120 0.002 0.000 0.314 151 V C 0.112 176.217 176.094 0.018 0.000 1.064 151 V CA -0.395 61.929 62.300 0.039 0.000 0.952 151 V CB 1.197 33.068 31.823 0.081 0.000 1.020 151 V HN 1.982 nan 8.190 nan 0.000 0.439 152 A N 3.097 125.932 122.820 0.024 0.000 2.515 152 A HA 0.887 5.209 4.320 0.002 0.000 0.298 152 A C -1.648 175.951 177.584 0.024 0.000 1.059 152 A CA -0.604 51.442 52.037 0.014 0.000 0.698 152 A CB 1.870 20.871 19.000 0.002 0.000 1.289 152 A HN 0.964 nan 8.150 nan 0.000 0.404 153 L N 2.016 123.256 121.223 0.029 0.000 2.342 153 L HA 0.554 4.896 4.340 0.002 0.000 0.276 153 L C -0.641 176.267 176.870 0.064 0.000 0.997 153 L CA -0.070 54.794 54.840 0.041 0.000 0.838 153 L CB 1.105 43.190 42.059 0.043 0.000 1.224 153 L HN 0.692 nan 8.230 nan 0.000 0.416 154 L N 4.613 125.872 121.223 0.060 0.000 2.399 154 L HA 0.564 4.905 4.340 0.002 0.000 0.265 154 L C -0.352 176.615 176.870 0.160 0.000 1.089 154 L CA -0.658 54.252 54.840 0.116 0.000 0.802 154 L CB 1.571 43.633 42.059 0.005 0.000 1.180 154 L HN 0.428 nan 8.230 nan 0.000 0.454 155 I N 1.135 121.837 120.570 0.219 0.000 2.474 155 I HA 0.300 4.472 4.170 0.002 0.000 0.294 155 I C -0.058 176.190 176.117 0.218 0.000 1.005 155 I CA -0.883 60.528 61.300 0.186 0.000 1.113 155 I CB 2.064 40.142 38.000 0.130 0.000 1.289 155 I HN 0.533 nan 8.210 nan 0.000 0.436 156 K N 0.000 120.491 120.400 0.151 0.000 2.780 156 K HA 0.000 4.321 4.320 0.002 0.000 0.191 156 K CA 0.000 56.293 56.287 0.010 0.000 0.838 156 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543