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 1ejb_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVKGLGKPDQ VYDGSKIRVG IIHARWNRVI IDALVKGAIE RMASLGVEEN DATA SEQUENCE NIIIETVPGS YELPWGTKRF VDRQAKLGKP LDVVIPIGVL IKGSTMHFEY DATA SEQUENCE ISDSTTHALM NLQEKVDMPV IFGLLTCMTE EQALARAGID EAHSMHNHGE DATA SEQUENCE DWGAAAVEMA VKFGKNAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 2 V N 4.259 124.161 119.914 -0.021 0.000 2.370 2 V HA 0.724 4.844 4.120 -0.000 0.000 0.283 2 V C 0.194 176.280 176.094 -0.013 0.000 1.023 2 V CA -0.063 62.227 62.300 -0.017 0.000 0.857 2 V CB 1.281 33.096 31.823 -0.014 0.000 0.985 2 V HN 1.059 nan 8.190 nan 0.000 0.443 3 K N 2.873 123.266 120.400 -0.012 0.000 2.499 3 K HA 0.740 5.060 4.320 -0.000 0.000 0.277 3 K C 0.074 176.670 176.600 -0.008 0.000 1.025 3 K CA -0.782 55.499 56.287 -0.011 0.000 0.900 3 K CB 1.873 34.365 32.500 -0.013 0.000 1.494 3 K HN 0.663 nan 8.250 nan 0.000 0.442 4 G N 0.746 109.541 108.800 -0.008 0.000 2.432 4 G HA2 0.246 4.206 3.960 -0.000 0.000 0.239 4 G HA3 0.246 4.206 3.960 -0.000 0.000 0.239 4 G C 0.238 175.134 174.900 -0.006 0.000 1.291 4 G CA -0.582 44.515 45.100 -0.006 0.000 0.863 4 G HN 0.395 nan 8.290 nan 0.000 0.560 5 L N 2.173 123.396 121.223 -0.001 0.000 2.591 5 L HA 0.224 4.564 4.340 -0.000 0.000 0.228 5 L C 1.966 178.837 176.870 0.002 0.000 1.133 5 L CA 0.322 55.162 54.840 0.001 0.000 0.880 5 L CB -0.516 41.548 42.059 0.009 0.000 1.033 5 L HN 0.553 nan 8.230 nan 0.000 0.450 6 G N 0.554 109.353 108.800 -0.001 0.000 2.491 6 G HA2 0.302 4.262 3.960 -0.000 0.000 0.238 6 G HA3 0.302 4.262 3.960 -0.000 0.000 0.238 6 G C -0.168 174.729 174.900 -0.006 0.000 1.277 6 G CA -0.213 44.887 45.100 -0.001 0.000 0.851 6 G HN 0.193 nan 8.290 nan 0.000 0.573 7 K N 2.598 122.998 120.400 -0.001 0.000 2.464 7 K HA 0.289 4.609 4.320 -0.000 0.000 0.253 7 K C -1.811 174.786 176.600 -0.005 0.000 0.933 7 K CA -1.757 54.528 56.287 -0.004 0.000 0.801 7 K CB 3.323 35.824 32.500 0.002 0.000 1.271 7 K HN 0.195 nan 8.250 nan 0.000 0.430 8 P HA -0.175 nan 4.420 nan 0.000 0.222 8 P C 0.194 177.483 177.300 -0.019 0.000 1.147 8 P CA 1.366 64.454 63.100 -0.021 0.000 0.790 8 P CB 0.211 31.901 31.700 -0.018 0.000 0.780 9 D N -1.262 119.146 120.400 0.013 0.000 2.368 9 D HA -0.015 4.625 4.640 -0.000 0.000 0.218 9 D C 1.090 177.464 176.300 0.124 0.000 1.112 9 D CA 0.134 54.163 54.000 0.048 0.000 0.834 9 D CB -0.335 40.502 40.800 0.062 0.000 0.953 9 D HN 0.215 nan 8.370 nan 0.000 0.505 10 Q N 0.183 120.038 119.800 0.091 0.000 2.159 10 Q HA 0.205 4.545 4.340 -0.000 0.000 0.217 10 Q C -0.172 175.904 176.000 0.127 0.000 0.818 10 Q CA -0.148 55.775 55.803 0.199 0.000 1.008 10 Q CB 1.974 30.793 28.738 0.135 0.000 1.148 10 Q HN 0.059 nan 8.270 nan 0.000 0.491 11 V N 2.255 122.084 119.914 -0.142 0.000 2.341 11 V HA 0.081 4.201 4.120 -0.000 0.000 0.248 11 V C -0.789 174.952 176.094 -0.590 0.000 1.107 11 V CA 0.458 62.607 62.300 -0.252 0.000 1.069 11 V CB -0.998 30.692 31.823 -0.221 0.000 1.177 11 V HN 0.183 nan 8.190 nan 0.000 0.492 12 Y N 1.482 121.781 120.300 -0.002 0.000 2.442 12 Y HA 0.428 4.978 4.550 -0.000 0.000 0.344 12 Y C 0.063 175.962 175.900 -0.001 0.000 0.976 12 Y CA -1.268 56.829 58.100 -0.006 0.000 1.040 12 Y CB 1.784 40.242 38.460 -0.003 0.000 1.228 12 Y HN 0.476 nan 8.280 nan 0.000 0.451 13 D N 1.926 122.395 120.400 0.115 0.000 2.365 13 D HA 0.197 4.837 4.640 -0.000 0.000 0.237 13 D C 0.755 177.104 176.300 0.081 0.000 1.190 13 D CA -0.055 53.987 54.000 0.070 0.000 0.867 13 D CB 1.234 42.054 40.800 0.034 0.000 1.050 13 D HN 0.823 nan 8.370 nan 0.000 0.491 14 G N 2.172 111.016 108.800 0.073 0.000 3.233 14 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.227 14 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.227 14 G C 1.357 176.279 174.900 0.037 0.000 1.175 14 G CA 0.378 45.512 45.100 0.057 0.000 0.781 14 G HN 0.499 nan 8.290 nan 0.000 0.542 15 S N 0.978 116.698 115.700 0.032 0.000 2.399 15 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 15 S C 1.827 176.437 174.600 0.017 0.000 1.022 15 S CA 0.786 58.999 58.200 0.022 0.000 0.983 15 S CB -0.017 63.194 63.200 0.018 0.000 0.803 15 S HN 0.179 nan 8.310 nan 0.000 0.480 16 K N 1.566 121.975 120.400 0.015 0.000 2.404 16 K HA 0.380 4.700 4.320 -0.000 0.000 0.194 16 K C 0.830 177.432 176.600 0.002 0.000 1.023 16 K CA -0.061 56.230 56.287 0.007 0.000 1.094 16 K CB -0.300 32.203 32.500 0.005 0.000 0.841 16 K HN 0.754 nan 8.250 nan 0.000 0.523 17 I N -2.186 118.388 120.570 0.007 0.000 2.793 17 I HA 0.427 4.597 4.170 -0.000 0.000 0.313 17 I C -0.330 175.786 176.117 -0.001 0.000 0.998 17 I CA -1.179 60.120 61.300 -0.002 0.000 1.140 17 I CB 1.612 39.612 38.000 0.000 0.000 1.327 17 I HN -0.215 nan 8.210 nan 0.000 0.491 18 R N 3.668 124.160 120.500 -0.014 0.000 2.437 18 R HA 0.708 5.048 4.340 -0.000 0.000 0.310 18 R C -1.906 174.381 176.300 -0.022 0.000 0.955 18 R CA -0.546 55.545 56.100 -0.016 0.000 0.851 18 R CB 1.855 32.136 30.300 -0.032 0.000 1.161 18 R HN 0.694 nan 8.270 nan 0.000 0.446 19 V N 3.268 123.184 119.914 0.003 0.000 2.495 19 V HA 0.576 4.696 4.120 -0.000 0.000 0.298 19 V C 0.435 176.552 176.094 0.039 0.000 1.031 19 V CA -0.770 61.538 62.300 0.014 0.000 0.871 19 V CB 1.841 33.692 31.823 0.047 0.000 0.988 19 V HN 0.936 nan 8.190 nan 0.000 0.432 20 G N 3.933 112.745 108.800 0.020 0.000 2.371 20 G HA2 0.733 4.693 3.960 -0.000 0.000 0.326 20 G HA3 0.733 4.693 3.960 -0.000 0.000 0.326 20 G C -0.916 174.151 174.900 0.278 0.000 1.127 20 G CA -0.486 44.710 45.100 0.159 0.000 0.885 20 G HN 0.609 nan 8.290 nan 0.000 0.477 21 I N 2.050 122.826 120.570 0.344 0.000 2.418 21 I HA 0.392 4.562 4.170 -0.000 0.000 0.287 21 I C -0.633 175.600 176.117 0.194 0.000 1.008 21 I CA -0.597 60.851 61.300 0.247 0.000 1.104 21 I CB 2.043 40.166 38.000 0.205 0.000 1.264 21 I HN 0.323 nan 8.210 nan 0.000 0.438 22 I N 7.352 128.008 120.570 0.142 0.000 2.439 22 I HA 0.428 4.598 4.170 -0.000 0.000 0.285 22 I C -1.078 175.050 176.117 0.019 0.000 1.021 22 I CA -0.252 61.009 61.300 -0.064 0.000 1.091 22 I CB 0.807 38.746 38.000 -0.103 0.000 1.242 22 I HN 0.695 nan 8.210 nan 0.000 0.439 23 H N 5.758 124.809 119.070 -0.032 0.000 2.679 23 H HA 0.870 5.426 4.556 -0.000 0.000 0.367 23 H C -0.623 174.719 175.328 0.024 0.000 1.162 23 H CA -0.683 55.373 56.048 0.012 0.000 1.181 23 H CB 1.306 31.090 29.762 0.037 0.000 1.693 23 H HN 0.612 nan 8.280 nan 0.000 0.538 24 A N 1.843 124.790 122.820 0.212 0.000 2.327 24 A HA 0.360 4.680 4.320 -0.000 0.000 0.255 24 A C 0.719 178.488 177.584 0.308 0.000 1.099 24 A CA -0.663 51.497 52.037 0.204 0.000 0.801 24 A CB 0.312 19.429 19.000 0.195 0.000 1.062 24 A HN 0.917 nan 8.150 nan 0.000 0.496 25 R N -1.163 119.501 120.500 0.274 0.000 2.476 25 R HA 0.060 4.400 4.340 -0.000 0.000 0.276 25 R C -1.044 175.362 176.300 0.178 0.000 0.941 25 R CA -0.261 55.971 56.100 0.219 0.000 1.088 25 R CB 0.375 30.753 30.300 0.129 0.000 1.216 25 R HN 0.748 nan 8.270 nan 0.000 0.533 26 W N 2.764 124.111 121.300 0.077 0.000 2.253 26 W HA 0.088 4.748 4.660 0.000 0.000 0.322 26 W C 0.380 176.933 176.519 0.056 0.000 1.342 26 W CA 0.699 58.083 57.345 0.065 0.000 1.218 26 W CB 0.484 29.988 29.460 0.074 0.000 1.205 26 W HN 0.155 nan 8.180 nan 0.000 0.551 27 N N 2.180 121.001 118.700 0.202 0.000 2.756 27 N HA -0.246 4.494 4.740 -0.000 0.000 0.248 27 N C 1.126 176.685 175.510 0.083 0.000 1.062 27 N CA 0.847 53.982 53.050 0.142 0.000 0.696 27 N CB -1.026 37.579 38.487 0.196 0.000 0.946 27 N HN 0.463 nan 8.380 nan 0.000 0.548 28 R N 0.683 121.208 120.500 0.042 0.000 2.105 28 R HA 0.010 4.350 4.340 -0.000 0.000 0.239 28 R C 1.853 178.149 176.300 -0.007 0.000 1.135 28 R CA 1.736 57.848 56.100 0.021 0.000 0.967 28 R CB -0.369 29.936 30.300 0.008 0.000 0.861 28 R HN 0.292 nan 8.270 nan 0.000 0.442 29 V N 0.399 120.308 119.914 -0.009 0.000 2.343 29 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 29 V C 2.173 178.251 176.094 -0.025 0.000 1.051 29 V CA 2.006 64.294 62.300 -0.020 0.000 1.036 29 V CB -0.369 31.442 31.823 -0.020 0.000 0.654 29 V HN 0.304 nan 8.190 nan 0.000 0.451 30 I N -0.743 119.820 120.570 -0.012 0.000 2.202 30 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 30 I C 2.349 178.454 176.117 -0.020 0.000 1.091 30 I CA 1.154 62.443 61.300 -0.018 0.000 1.368 30 I CB -0.384 37.617 38.000 0.002 0.000 1.058 30 I HN 0.181 nan 8.210 nan 0.000 0.410 31 I N 1.048 121.613 120.570 -0.008 0.000 2.118 31 I HA -0.345 3.825 4.170 -0.000 0.000 0.241 31 I C 2.223 178.264 176.117 -0.127 0.000 1.070 31 I CA 1.938 63.212 61.300 -0.044 0.000 1.327 31 I CB -1.271 36.700 38.000 -0.048 0.000 1.034 31 I HN 0.294 nan 8.210 nan 0.000 0.405 32 D N 0.901 121.219 120.400 -0.136 0.000 2.133 32 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 32 D C 2.219 178.469 176.300 -0.083 0.000 0.997 32 D CA 1.657 55.577 54.000 -0.132 0.000 0.840 32 D CB -0.132 40.618 40.800 -0.082 0.000 0.947 32 D HN 0.380 nan 8.370 nan 0.000 0.452 33 A N 0.390 123.172 122.820 -0.063 0.000 1.898 33 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 33 A C 2.404 179.947 177.584 -0.067 0.000 1.181 33 A CA 0.811 52.815 52.037 -0.055 0.000 0.620 33 A CB -0.693 18.273 19.000 -0.056 0.000 0.819 33 A HN 0.201 nan 8.150 nan 0.000 0.442 34 L N -0.610 120.572 121.223 -0.070 0.000 2.017 34 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 34 L C 2.546 179.407 176.870 -0.015 0.000 1.073 34 L CA 1.095 55.888 54.840 -0.079 0.000 0.745 34 L CB -0.628 41.445 42.059 0.022 0.000 0.894 34 L HN 0.236 nan 8.230 nan 0.000 0.432 35 V N -0.018 119.894 119.914 -0.004 0.000 2.287 35 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 35 V C 2.524 178.630 176.094 0.018 0.000 1.053 35 V CA 1.896 64.207 62.300 0.019 0.000 1.027 35 V CB -0.501 31.282 31.823 -0.067 0.000 0.646 35 V HN 0.375 nan 8.190 nan 0.000 0.447 36 K N 0.187 120.580 120.400 -0.012 0.000 2.063 36 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 36 K C 2.193 178.795 176.600 0.003 0.000 1.048 36 K CA 1.570 57.856 56.287 -0.002 0.000 0.928 36 K CB -0.798 31.695 32.500 -0.011 0.000 0.713 36 K HN 0.551 nan 8.250 nan 0.000 0.442 37 G N 0.348 109.137 108.800 -0.018 0.000 2.418 37 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 37 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 37 G C 1.572 176.471 174.900 -0.002 0.000 1.158 37 G CA 0.912 45.997 45.100 -0.025 0.000 0.771 37 G HN 0.375 nan 8.290 nan 0.000 0.545 38 A N 0.782 123.615 122.820 0.022 0.000 1.902 38 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 38 A C 2.402 180.030 177.584 0.074 0.000 1.181 38 A CA 1.305 53.389 52.037 0.078 0.000 0.623 38 A CB -0.372 18.722 19.000 0.157 0.000 0.818 38 A HN 0.371 nan 8.150 nan 0.000 0.443 39 I N -0.413 120.195 120.570 0.064 0.000 2.179 39 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 39 I C 2.529 178.674 176.117 0.045 0.000 1.088 39 I CA 1.766 63.101 61.300 0.059 0.000 1.357 39 I CB -0.476 37.556 38.000 0.053 0.000 1.051 39 I HN 0.430 nan 8.210 nan 0.000 0.409 40 E N 0.272 120.492 120.200 0.034 0.000 2.058 40 E HA -0.293 4.057 4.350 -0.000 0.000 0.194 40 E C 2.252 178.870 176.600 0.031 0.000 0.997 40 E CA 1.247 57.663 56.400 0.027 0.000 0.801 40 E CB -0.124 29.587 29.700 0.018 0.000 0.746 40 E HN 0.203 nan 8.360 nan 0.000 0.450 41 R N 0.794 121.315 120.500 0.035 0.000 2.075 41 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 41 R C 2.095 178.426 176.300 0.051 0.000 1.126 41 R CA 1.468 57.593 56.100 0.041 0.000 0.963 41 R CB -0.212 30.114 30.300 0.043 0.000 0.858 41 R HN 0.179 nan 8.270 nan 0.000 0.435 42 M N -0.637 118.998 119.600 0.059 0.000 2.159 42 M HA -0.062 4.418 4.480 -0.000 0.000 0.263 42 M C 2.215 178.545 176.300 0.050 0.000 1.063 42 M CA 1.732 57.068 55.300 0.061 0.000 1.110 42 M CB -0.334 32.306 32.600 0.067 0.000 1.374 42 M HN 0.283 nan 8.290 nan 0.000 0.411 43 A N 0.574 123.420 122.820 0.043 0.000 1.902 43 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 43 A C 2.287 179.889 177.584 0.031 0.000 1.181 43 A CA 2.146 54.204 52.037 0.035 0.000 0.623 43 A CB -0.923 18.095 19.000 0.030 0.000 0.818 43 A HN 0.588 nan 8.150 nan 0.000 0.443 44 S N -0.404 115.314 115.700 0.031 0.000 2.447 44 S HA 0.010 4.480 4.470 -0.000 0.000 0.233 44 S C 1.376 175.994 174.600 0.031 0.000 1.006 44 S CA 1.263 59.479 58.200 0.027 0.000 0.957 44 S CB -0.482 62.732 63.200 0.024 0.000 0.773 44 S HN 0.426 nan 8.310 nan 0.000 0.507 45 L N 0.736 121.984 121.223 0.043 0.000 2.628 45 L HA 0.419 4.759 4.340 -0.000 0.000 0.229 45 L C 1.770 178.668 176.870 0.046 0.000 1.137 45 L CA 0.303 55.174 54.840 0.052 0.000 0.909 45 L CB -0.108 41.997 42.059 0.078 0.000 1.137 45 L HN 0.580 nan 8.230 nan 0.000 0.470 46 G N -0.472 108.350 108.800 0.036 0.000 2.195 46 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.224 46 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.224 46 G C 0.290 175.209 174.900 0.031 0.000 0.990 46 G CA -0.119 44.999 45.100 0.030 0.000 0.639 46 G HN 0.048 nan 8.290 nan 0.000 0.514 47 V N 2.544 122.480 119.914 0.037 0.000 2.529 47 V HA 0.276 4.396 4.120 -0.000 0.000 0.292 47 V C 0.788 176.900 176.094 0.031 0.000 1.028 47 V CA -0.153 62.168 62.300 0.035 0.000 1.074 47 V CB 1.200 33.047 31.823 0.041 0.000 0.958 47 V HN 0.335 nan 8.190 nan 0.000 0.481 48 E N 3.582 123.798 120.200 0.026 0.000 2.354 48 E HA 0.037 4.387 4.350 -0.000 0.000 0.269 48 E C 1.115 177.731 176.600 0.028 0.000 1.036 48 E CA -0.100 56.315 56.400 0.024 0.000 0.876 48 E CB 1.076 30.788 29.700 0.019 0.000 1.009 48 E HN 0.819 nan 8.360 nan 0.000 0.416 49 E N 3.435 123.651 120.200 0.027 0.000 2.130 49 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 49 E C 1.079 177.699 176.600 0.032 0.000 0.998 49 E CA 1.593 58.012 56.400 0.031 0.000 0.806 49 E CB 0.064 29.780 29.700 0.027 0.000 0.738 49 E HN 0.474 nan 8.360 nan 0.000 0.459 50 N N 0.239 118.955 118.700 0.027 0.000 2.512 50 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 50 N C 0.507 176.035 175.510 0.029 0.000 1.073 50 N CA 0.591 53.657 53.050 0.027 0.000 0.911 50 N CB -0.228 38.272 38.487 0.021 0.000 0.964 50 N HN 0.135 nan 8.380 nan 0.000 0.447 51 N N 0.352 119.069 118.700 0.028 0.000 2.235 51 N HA 0.260 5.000 4.740 -0.000 0.000 0.209 51 N C -0.497 175.035 175.510 0.037 0.000 1.122 51 N CA -0.041 53.024 53.050 0.025 0.000 0.845 51 N CB 0.831 39.328 38.487 0.017 0.000 1.004 51 N HN 0.334 nan 8.380 nan 0.000 0.499 52 I N 2.018 122.619 120.570 0.052 0.000 2.354 52 I HA 0.279 4.449 4.170 -0.000 0.000 0.286 52 I C -0.598 175.577 176.117 0.097 0.000 1.007 52 I CA -0.544 60.800 61.300 0.073 0.000 1.167 52 I CB 1.209 39.253 38.000 0.072 0.000 1.320 52 I HN -0.267 nan 8.210 nan 0.000 0.458 53 I N 7.052 127.705 120.570 0.138 0.000 2.339 53 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 53 I C 0.001 176.280 176.117 0.270 0.000 0.994 53 I CA -0.572 60.850 61.300 0.203 0.000 1.191 53 I CB 1.340 39.489 38.000 0.248 0.000 1.343 53 I HN 0.305 nan 8.210 nan 0.000 0.458 54 I N 4.957 125.612 120.570 0.142 0.000 2.412 54 I HA 0.497 4.667 4.170 -0.000 0.000 0.296 54 I C 0.097 176.112 176.117 -0.169 0.000 0.987 54 I CA -0.567 60.760 61.300 0.045 0.000 1.180 54 I CB 1.636 39.678 38.000 0.070 0.000 1.340 54 I HN 0.551 nan 8.210 nan 0.000 0.455 55 E N 3.449 123.400 120.200 -0.416 0.000 2.408 55 E HA 0.709 5.059 4.350 -0.000 0.000 0.275 55 E C -1.093 175.178 176.600 -0.547 0.000 0.935 55 E CA -0.502 55.532 56.400 -0.609 0.000 0.775 55 E CB 2.099 31.038 29.700 -1.268 0.000 1.277 55 E HN 0.727 nan 8.360 nan 0.000 0.455 56 T N -0.832 113.446 114.554 -0.459 0.000 2.906 56 T HA 0.816 5.165 4.350 -0.000 0.000 0.295 56 T C -0.438 174.119 174.700 -0.238 0.000 1.075 56 T CA -0.283 61.539 62.100 -0.462 0.000 1.005 56 T CB 0.961 69.556 68.868 -0.456 0.000 1.136 56 T HN 0.799 nan 8.240 nan 0.000 0.498 57 V N -1.741 118.091 119.914 -0.136 0.000 3.160 57 V HA 0.707 4.827 4.120 -0.000 0.000 0.310 57 V C -2.474 173.652 176.094 0.054 0.000 1.181 57 V CA -2.474 59.813 62.300 -0.022 0.000 1.047 57 V CB 1.358 33.192 31.823 0.018 0.000 1.068 57 V HN 0.613 nan 8.190 nan 0.000 0.441 58 P HA 0.189 nan 4.420 nan 0.000 0.213 58 P C 0.634 178.123 177.300 0.316 0.000 1.170 58 P CA 1.820 65.028 63.100 0.180 0.000 0.889 58 P CB 0.026 31.829 31.700 0.171 0.000 0.782 59 G N -2.033 106.925 108.800 0.263 0.000 2.630 59 G HA2 0.354 4.314 3.960 -0.000 0.000 0.296 59 G HA3 0.354 4.314 3.960 -0.000 0.000 0.296 59 G C 0.640 175.608 174.900 0.114 0.000 1.285 59 G CA -0.178 45.050 45.100 0.212 0.000 0.958 59 G HN -0.140 nan 8.290 nan 0.000 0.479 60 S N -0.896 114.825 115.700 0.034 0.000 2.399 60 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 60 S C 1.741 176.370 174.600 0.047 0.000 1.022 60 S CA 1.229 59.444 58.200 0.025 0.000 0.983 60 S CB -0.421 62.762 63.200 -0.028 0.000 0.803 60 S HN 0.532 nan 8.310 nan 0.000 0.480 61 Y N 2.105 122.369 120.300 -0.060 0.000 2.333 61 Y HA -0.143 4.407 4.550 -0.000 0.000 0.290 61 Y C 1.749 177.660 175.900 0.019 0.000 1.144 61 Y CA 1.300 59.378 58.100 -0.036 0.000 1.228 61 Y CB 0.012 38.433 38.460 -0.064 0.000 0.985 61 Y HN 0.167 nan 8.280 nan 0.000 0.542 62 E N -0.179 120.146 120.200 0.208 0.000 2.502 62 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 62 E C 1.844 178.509 176.600 0.108 0.000 1.062 62 E CA 0.224 56.733 56.400 0.182 0.000 0.867 62 E CB -0.207 29.595 29.700 0.170 0.000 0.888 62 E HN 0.510 nan 8.360 nan 0.000 0.510 63 L N 0.627 121.883 121.223 0.054 0.000 2.046 63 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 63 L C -0.707 176.187 176.870 0.039 0.000 1.077 63 L CA 1.338 56.197 54.840 0.032 0.000 0.747 63 L CB -1.237 40.827 42.059 0.008 0.000 0.896 63 L HN 0.170 nan 8.230 nan 0.000 0.432 64 P HA -0.228 nan 4.420 nan 0.000 0.214 64 P C 1.394 178.777 177.300 0.138 0.000 1.162 64 P CA 1.480 64.612 63.100 0.053 0.000 0.879 64 P CB -0.183 31.520 31.700 0.006 0.000 0.786 65 W N 0.552 121.838 121.300 -0.024 0.000 2.436 65 W HA -0.039 4.621 4.660 -0.000 0.000 0.284 65 W C 2.018 178.555 176.519 0.029 0.000 1.225 65 W CA 1.418 58.767 57.345 0.006 0.000 1.271 65 W CB -0.656 28.813 29.460 0.016 0.000 1.114 65 W HN -0.060 nan 8.180 nan 0.000 0.559 66 G N 0.338 109.188 108.800 0.084 0.000 2.418 66 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 66 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 66 G C 1.395 176.280 174.900 -0.024 0.000 1.158 66 G CA 1.681 46.775 45.100 -0.011 0.000 0.771 66 G HN 0.219 nan 8.290 nan 0.000 0.545 67 T N 0.614 115.180 114.554 0.020 0.000 2.746 67 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 67 T C 2.274 176.953 174.700 -0.035 0.000 1.039 67 T CA 1.356 63.503 62.100 0.078 0.000 1.142 67 T CB -0.136 68.766 68.868 0.058 0.000 0.866 67 T HN 0.192 nan 8.240 nan 0.000 0.444 68 K N 1.155 121.454 120.400 -0.168 0.000 2.009 68 K HA -0.132 4.188 4.320 -0.000 0.000 0.210 68 K C 2.287 178.665 176.600 -0.370 0.000 1.049 68 K CA 1.313 57.418 56.287 -0.304 0.000 0.929 68 K CB -0.120 32.083 32.500 -0.495 0.000 0.714 68 K HN 0.130 nan 8.250 nan 0.000 0.440 69 R N -0.116 120.090 120.500 -0.490 0.000 2.115 69 R HA -0.080 4.260 4.340 -0.000 0.000 0.226 69 R C 2.205 178.453 176.300 -0.085 0.000 1.100 69 R CA 0.600 56.489 56.100 -0.352 0.000 0.980 69 R CB -0.871 29.177 30.300 -0.421 0.000 0.875 69 R HN 0.273 nan 8.270 nan 0.000 0.445 70 F N 1.496 121.331 119.950 -0.191 0.000 2.134 70 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 70 F C 2.052 177.789 175.800 -0.106 0.000 1.097 70 F CA 0.801 58.729 58.000 -0.120 0.000 1.264 70 F CB -0.579 38.364 39.000 -0.096 0.000 1.001 70 F HN -0.293 nan 8.300 nan 0.000 0.479 71 V N 0.715 120.520 119.914 -0.181 0.000 2.295 71 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 71 V C 2.268 178.256 176.094 -0.177 0.000 1.049 71 V CA 2.263 64.404 62.300 -0.266 0.000 1.024 71 V CB -0.711 30.991 31.823 -0.202 0.000 0.648 71 V HN 0.233 nan 8.190 nan 0.000 0.447 72 D N -0.383 119.933 120.400 -0.140 0.000 2.104 72 D HA -0.191 4.449 4.640 -0.000 0.000 0.194 72 D C 2.286 178.542 176.300 -0.073 0.000 0.994 72 D CA 1.463 55.398 54.000 -0.108 0.000 0.830 72 D CB -0.307 40.423 40.800 -0.117 0.000 0.959 72 D HN 0.322 nan 8.370 nan 0.000 0.452 73 R N 0.370 120.843 120.500 -0.044 0.000 2.083 73 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 73 R C 2.152 178.441 176.300 -0.017 0.000 1.137 73 R CA 1.233 57.331 56.100 -0.003 0.000 0.951 73 R CB 0.083 30.419 30.300 0.060 0.000 0.851 73 R HN 0.116 nan 8.270 nan 0.000 0.434 74 Q N -0.148 119.616 119.800 -0.059 0.000 2.084 74 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 74 Q C 2.049 178.001 176.000 -0.081 0.000 0.978 74 Q CA 1.718 57.467 55.803 -0.090 0.000 0.844 74 Q CB -0.304 28.303 28.738 -0.218 0.000 0.898 74 Q HN 0.444 nan 8.270 nan 0.000 0.426 75 A N 1.134 123.899 122.820 -0.091 0.000 1.898 75 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 75 A C 2.133 179.688 177.584 -0.047 0.000 1.181 75 A CA 1.726 53.720 52.037 -0.072 0.000 0.620 75 A CB -0.399 18.556 19.000 -0.076 0.000 0.819 75 A HN 0.286 nan 8.150 nan 0.000 0.442 76 K N -0.885 119.492 120.400 -0.040 0.000 2.147 76 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 76 K C 1.271 177.860 176.600 -0.018 0.000 1.049 76 K CA 0.977 57.249 56.287 -0.025 0.000 0.936 76 K CB -0.179 32.309 32.500 -0.019 0.000 0.722 76 K HN 0.304 nan 8.250 nan 0.000 0.446 77 L N 0.158 121.372 121.223 -0.017 0.000 2.465 77 L HA 0.107 4.447 4.340 -0.000 0.000 0.224 77 L C 1.232 178.094 176.870 -0.013 0.000 1.145 77 L CA 1.523 56.357 54.840 -0.009 0.000 0.834 77 L CB -0.442 41.616 42.059 -0.002 0.000 0.944 77 L HN 0.484 nan 8.230 nan 0.000 0.451 78 G N -0.503 108.283 108.800 -0.022 0.000 2.160 78 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 78 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 78 G C 0.550 175.435 174.900 -0.025 0.000 1.022 78 G CA 0.124 45.210 45.100 -0.023 0.000 0.741 78 G HN 0.222 nan 8.290 nan 0.000 0.508 79 K N 0.536 120.916 120.400 -0.033 0.000 3.206 79 K HA 0.281 4.601 4.320 -0.000 0.000 0.180 79 K C -2.522 174.038 176.600 -0.066 0.000 1.088 79 K CA -1.505 54.760 56.287 -0.037 0.000 0.872 79 K CB 1.928 34.415 32.500 -0.022 0.000 0.976 79 K HN 0.351 nan 8.250 nan 0.000 0.564 80 P HA 0.064 nan 4.420 nan 0.000 0.269 80 P C 0.163 177.391 177.300 -0.119 0.000 1.209 80 P CA -0.149 62.889 63.100 -0.103 0.000 0.776 80 P CB 0.969 32.618 31.700 -0.085 0.000 0.876 81 L N 2.531 123.651 121.223 -0.172 0.000 2.395 81 L HA 0.178 4.518 4.340 -0.000 0.000 0.269 81 L C 1.484 178.282 176.870 -0.120 0.000 1.133 81 L CA -0.062 54.675 54.840 -0.171 0.000 0.812 81 L CB 0.258 42.152 42.059 -0.275 0.000 1.125 81 L HN 0.329 nan 8.230 nan 0.000 0.452 82 D N 0.584 120.932 120.400 -0.087 0.000 2.366 82 D HA 0.126 4.766 4.640 -0.000 0.000 0.205 82 D C -0.052 176.214 176.300 -0.057 0.000 1.022 82 D CA 0.768 54.728 54.000 -0.067 0.000 0.868 82 D CB 1.511 42.283 40.800 -0.047 0.000 0.953 82 D HN 0.196 nan 8.370 nan 0.000 0.514 83 V N 0.169 120.049 119.914 -0.058 0.000 3.177 83 V HA 0.408 4.528 4.120 -0.000 0.000 0.287 83 V C -1.973 174.099 176.094 -0.036 0.000 1.465 83 V CA -0.799 61.480 62.300 -0.035 0.000 1.020 83 V CB 2.535 34.354 31.823 -0.007 0.000 1.152 83 V HN -0.203 nan 8.190 nan 0.000 0.448 84 V N 6.492 126.395 119.914 -0.018 0.000 2.841 84 V HA 0.675 4.795 4.120 -0.000 0.000 0.310 84 V C -0.948 175.172 176.094 0.043 0.000 1.090 84 V CA -0.499 61.808 62.300 0.012 0.000 0.930 84 V CB 2.114 33.927 31.823 -0.017 0.000 1.014 84 V HN 0.776 nan 8.190 nan 0.000 0.425 85 I N 8.091 128.710 120.570 0.083 0.000 2.460 85 I HA 0.392 4.562 4.170 -0.000 0.000 0.277 85 I C -2.455 173.695 176.117 0.055 0.000 1.057 85 I CA -1.826 59.509 61.300 0.059 0.000 1.179 85 I CB 1.714 39.782 38.000 0.114 0.000 1.329 85 I HN 0.444 nan 8.210 nan 0.000 0.478 86 P HA 0.304 nan 4.420 nan 0.000 0.276 86 P C -0.540 176.700 177.300 -0.099 0.000 1.243 86 P CA 0.173 63.268 63.100 -0.010 0.000 0.768 86 P CB 1.225 32.915 31.700 -0.016 0.000 0.856 87 I N 2.688 123.253 120.570 -0.008 0.000 2.465 87 I HA 0.671 4.841 4.170 -0.000 0.000 0.291 87 I C 0.544 176.683 176.117 0.036 0.000 1.014 87 I CA -0.394 60.899 61.300 -0.011 0.000 1.093 87 I CB 2.393 40.486 38.000 0.155 0.000 1.267 87 I HN 0.414 nan 8.210 nan 0.000 0.431 88 G N 4.475 113.261 108.800 -0.023 0.000 2.704 88 G HA2 0.653 4.613 3.960 -0.000 0.000 0.293 88 G HA3 0.653 4.613 3.960 -0.000 0.000 0.293 88 G C -1.892 173.028 174.900 0.034 0.000 1.421 88 G CA -0.416 44.704 45.100 0.033 0.000 0.870 88 G HN 0.276 nan 8.290 nan 0.000 0.492 89 V N 1.202 121.168 119.914 0.088 0.000 2.409 89 V HA 0.490 4.609 4.120 -0.000 0.000 0.290 89 V C -0.431 175.735 176.094 0.120 0.000 1.017 89 V CA -0.472 61.891 62.300 0.103 0.000 0.841 89 V CB 1.211 33.107 31.823 0.122 0.000 1.003 89 V HN 0.592 nan 8.190 nan 0.000 0.426 90 L N 6.262 127.562 121.223 0.128 0.000 2.322 90 L HA 0.662 5.002 4.340 -0.000 0.000 0.281 90 L C -0.689 176.389 176.870 0.347 0.000 1.014 90 L CA -0.278 54.682 54.840 0.200 0.000 0.815 90 L CB 1.875 44.009 42.059 0.126 0.000 1.247 90 L HN 0.484 nan 8.230 nan 0.000 0.421 91 I N 3.073 123.794 120.570 0.252 0.000 2.447 91 I HA 0.261 4.431 4.170 -0.000 0.000 0.287 91 I C -0.206 175.804 176.117 -0.177 0.000 1.023 91 I CA -0.994 60.323 61.300 0.028 0.000 1.083 91 I CB 1.976 40.001 38.000 0.042 0.000 1.245 91 I HN 0.428 nan 8.210 nan 0.000 0.434 92 K N 4.304 124.230 120.400 -0.789 0.000 2.524 92 K HA 0.257 4.577 4.320 -0.000 0.000 0.279 92 K C 0.206 176.652 176.600 -0.257 0.000 0.993 92 K CA 0.543 56.337 56.287 -0.820 0.000 1.030 92 K CB 0.504 32.419 32.500 -0.975 0.000 0.891 92 K HN 0.732 nan 8.250 nan 0.000 0.488 93 G N 1.174 109.916 108.800 -0.096 0.000 3.175 93 G HA2 0.165 4.125 3.960 -0.000 0.000 0.153 93 G HA3 0.165 4.125 3.960 -0.000 0.000 0.153 93 G C 0.004 174.896 174.900 -0.013 0.000 1.216 93 G CA -0.244 44.846 45.100 -0.018 0.000 0.943 93 G HN 0.560 nan 8.290 nan 0.000 0.611 94 S N -0.543 115.165 115.700 0.014 0.000 2.486 94 S HA 0.130 4.600 4.470 -0.000 0.000 0.220 94 S C 1.465 176.084 174.600 0.031 0.000 1.011 94 S CA 0.933 59.141 58.200 0.013 0.000 0.921 94 S CB -0.036 63.171 63.200 0.012 0.000 0.785 94 S HN 0.914 nan 8.310 nan 0.000 0.517 95 T N -0.452 114.133 114.554 0.053 0.000 2.902 95 T HA 0.381 4.731 4.350 -0.000 0.000 0.287 95 T C 0.798 175.575 174.700 0.127 0.000 1.048 95 T CA -0.601 61.547 62.100 0.079 0.000 0.941 95 T CB 0.309 69.215 68.868 0.063 0.000 1.432 95 T HN -0.138 nan 8.240 nan 0.000 0.586 96 M N 0.027 119.733 119.600 0.177 0.000 2.494 96 M HA 0.172 4.652 4.480 -0.000 0.000 0.232 96 M C 1.677 178.135 176.300 0.265 0.000 1.137 96 M CA 0.263 55.666 55.300 0.172 0.000 1.012 96 M CB -1.824 30.907 32.600 0.218 0.000 1.567 96 M HN 0.750 nan 8.290 nan 0.000 0.486 97 H N -0.628 118.537 119.070 0.158 0.000 2.319 97 H HA -0.222 4.334 4.556 -0.000 0.000 0.299 97 H C 1.910 177.305 175.328 0.111 0.000 1.092 97 H CA 1.758 57.891 56.048 0.142 0.000 1.302 97 H CB 0.048 29.853 29.762 0.072 0.000 1.373 97 H HN 0.342 nan 8.280 nan 0.000 0.497 98 F N 2.157 122.141 119.950 0.057 0.000 2.065 98 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 98 F C 2.139 177.899 175.800 -0.067 0.000 1.112 98 F CA 2.003 59.987 58.000 -0.027 0.000 1.212 98 F CB -0.207 38.782 39.000 -0.019 0.000 0.975 98 F HN 0.093 nan 8.300 nan 0.000 0.476 99 E N -0.482 119.646 120.200 -0.120 0.000 2.051 99 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 99 E C 2.018 178.385 176.600 -0.387 0.000 0.991 99 E CA 2.019 58.207 56.400 -0.353 0.000 0.799 99 E CB -0.722 28.760 29.700 -0.363 0.000 0.748 99 E HN 0.558 nan 8.360 nan 0.000 0.449 100 Y N 0.227 120.491 120.300 -0.060 0.000 2.200 100 Y HA -0.096 4.454 4.550 -0.000 0.000 0.290 100 Y C 2.092 177.942 175.900 -0.084 0.000 1.137 100 Y CA 0.775 58.839 58.100 -0.060 0.000 1.163 100 Y CB -0.415 38.022 38.460 -0.038 0.000 0.988 100 Y HN 0.032 nan 8.280 nan 0.000 0.518 101 I N -1.168 119.385 120.570 -0.029 0.000 2.202 101 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 101 I C 2.346 178.406 176.117 -0.094 0.000 1.091 101 I CA 1.362 62.650 61.300 -0.020 0.000 1.368 101 I CB -0.537 37.398 38.000 -0.108 0.000 1.058 101 I HN 0.053 nan 8.210 nan 0.000 0.410 102 S N 0.398 115.946 115.700 -0.253 0.000 2.359 102 S HA -0.267 4.203 4.470 -0.000 0.000 0.224 102 S C 1.702 176.231 174.600 -0.119 0.000 1.035 102 S CA 2.001 60.039 58.200 -0.270 0.000 1.018 102 S CB -0.403 62.465 63.200 -0.553 0.000 0.876 102 S HN 0.500 nan 8.310 nan 0.000 0.448 103 D N 1.396 121.740 120.400 -0.092 0.000 2.084 103 D HA -0.105 4.535 4.640 -0.000 0.000 0.194 103 D C 2.266 178.637 176.300 0.118 0.000 0.990 103 D CA 1.875 55.897 54.000 0.036 0.000 0.826 103 D CB -0.413 40.405 40.800 0.029 0.000 0.971 103 D HN 0.430 nan 8.370 nan 0.000 0.453 104 S N -1.391 114.344 115.700 0.057 0.000 2.383 104 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 104 S C 2.089 176.662 174.600 -0.046 0.000 1.026 104 S CA 1.646 59.858 58.200 0.019 0.000 0.981 104 S CB -0.918 62.290 63.200 0.013 0.000 0.818 104 S HN 0.239 nan 8.310 nan 0.000 0.472 105 T N 2.153 116.657 114.554 -0.083 0.000 2.777 105 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 105 T C 1.999 176.690 174.700 -0.016 0.000 1.040 105 T CA 1.855 63.894 62.100 -0.100 0.000 1.141 105 T CB -0.951 67.862 68.868 -0.091 0.000 0.868 105 T HN 0.564 nan 8.240 nan 0.000 0.444 106 T N 0.955 115.514 114.554 0.009 0.000 2.708 106 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 106 T C 1.773 176.363 174.700 -0.184 0.000 1.037 106 T CA 1.497 63.558 62.100 -0.065 0.000 1.146 106 T CB -0.442 68.312 68.868 -0.191 0.000 0.865 106 T HN 0.521 nan 8.240 nan 0.000 0.435 107 H N 0.911 119.915 119.070 -0.109 0.000 2.353 107 H HA 0.128 4.684 4.556 -0.000 0.000 0.300 107 H C 2.438 177.716 175.328 -0.083 0.000 1.090 107 H CA 1.421 57.408 56.048 -0.102 0.000 1.327 107 H CB -0.353 29.362 29.762 -0.079 0.000 1.383 107 H HN 0.380 nan 8.280 nan 0.000 0.508 108 A N 0.570 123.413 122.820 0.039 0.000 1.902 108 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 108 A C 2.318 179.898 177.584 -0.008 0.000 1.181 108 A CA 1.330 53.367 52.037 -0.000 0.000 0.623 108 A CB -0.738 18.233 19.000 -0.049 0.000 0.818 108 A HN 0.334 nan 8.150 nan 0.000 0.443 109 L N -1.694 119.519 121.223 -0.017 0.000 2.046 109 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 109 L C 2.762 179.610 176.870 -0.035 0.000 1.077 109 L CA 1.772 56.608 54.840 -0.007 0.000 0.747 109 L CB -0.472 41.611 42.059 0.040 0.000 0.896 109 L HN 0.528 nan 8.230 nan 0.000 0.432 110 M N 0.325 119.873 119.600 -0.087 0.000 2.117 110 M HA -0.181 4.299 4.480 -0.000 0.000 0.262 110 M C 1.766 178.029 176.300 -0.062 0.000 1.065 110 M CA 1.825 57.059 55.300 -0.111 0.000 1.114 110 M CB -0.458 32.029 32.600 -0.188 0.000 1.361 110 M HN 0.109 nan 8.290 nan 0.000 0.408 111 N N 0.069 118.750 118.700 -0.032 0.000 2.494 111 N HA -0.039 4.701 4.740 -0.000 0.000 0.182 111 N C 1.503 177.010 175.510 -0.006 0.000 1.076 111 N CA 0.684 53.727 53.050 -0.012 0.000 0.908 111 N CB -0.362 38.132 38.487 0.011 0.000 0.967 111 N HN 0.364 nan 8.380 nan 0.000 0.449 112 L N 1.543 122.763 121.223 -0.005 0.000 2.217 112 L HA -0.066 4.274 4.340 -0.000 0.000 0.211 112 L C 1.962 178.823 176.870 -0.014 0.000 1.107 112 L CA 1.379 56.221 54.840 0.002 0.000 0.783 112 L CB -0.354 41.709 42.059 0.006 0.000 0.919 112 L HN 0.075 nan 8.230 nan 0.000 0.442 113 Q N -0.442 119.343 119.800 -0.026 0.000 2.112 113 Q HA -0.304 4.036 4.340 -0.000 0.000 0.206 113 Q C 2.086 178.066 176.000 -0.032 0.000 0.987 113 Q CA 2.086 57.869 55.803 -0.034 0.000 0.858 113 Q CB -0.311 28.401 28.738 -0.044 0.000 0.905 113 Q HN 0.680 nan 8.270 nan 0.000 0.420 114 E N 0.541 120.725 120.200 -0.027 0.000 2.153 114 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 114 E C 1.670 178.260 176.600 -0.017 0.000 0.988 114 E CA 0.761 57.148 56.400 -0.022 0.000 0.811 114 E CB 0.287 29.978 29.700 -0.016 0.000 0.746 114 E HN 0.110 nan 8.360 nan 0.000 0.466 115 K N 0.160 120.553 120.400 -0.012 0.000 2.076 115 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 115 K C 2.226 178.810 176.600 -0.027 0.000 1.051 115 K CA 1.313 57.596 56.287 -0.007 0.000 0.949 115 K CB -0.218 32.291 32.500 0.016 0.000 0.726 115 K HN 0.253 nan 8.250 nan 0.000 0.443 116 V N -1.091 118.799 119.914 -0.040 0.000 3.306 116 V HA 0.046 4.166 4.120 -0.000 0.000 0.264 116 V C 0.144 176.202 176.094 -0.060 0.000 1.149 116 V CA 0.708 62.970 62.300 -0.062 0.000 1.143 116 V CB -0.678 31.099 31.823 -0.075 0.000 0.767 116 V HN 0.277 nan 8.190 nan 0.000 0.476 117 D N 0.700 121.071 120.400 -0.048 0.000 2.723 117 D HA -0.194 4.446 4.640 -0.000 0.000 0.236 117 D C -0.134 176.133 176.300 -0.055 0.000 1.138 117 D CA 1.588 55.559 54.000 -0.048 0.000 0.676 117 D CB -1.109 39.662 40.800 -0.048 0.000 1.069 117 D HN 0.977 nan 8.370 nan 0.000 0.430 118 M N -3.944 115.626 119.600 -0.051 0.000 2.682 118 M HA 0.661 5.141 4.480 -0.000 0.000 0.272 118 M C -3.033 173.246 176.300 -0.035 0.000 1.232 118 M CA -1.855 53.417 55.300 -0.047 0.000 0.849 118 M CB 1.916 34.478 32.600 -0.062 0.000 1.695 118 M HN -0.332 nan 8.290 nan 0.000 0.481 119 P HA 0.301 nan 4.420 nan 0.000 0.271 119 P C -1.143 176.148 177.300 -0.014 0.000 1.216 119 P CA -0.339 62.755 63.100 -0.010 0.000 0.776 119 P CB 0.820 32.533 31.700 0.023 0.000 0.881 120 V N 5.163 125.068 119.914 -0.015 0.000 2.376 120 V HA 0.217 4.337 4.120 -0.000 0.000 0.287 120 V C 0.213 176.305 176.094 -0.004 0.000 1.015 120 V CA -0.734 61.560 62.300 -0.010 0.000 0.834 120 V CB 1.143 32.958 31.823 -0.013 0.000 1.001 120 V HN 0.413 nan 8.190 nan 0.000 0.428 121 I N 4.371 124.937 120.570 -0.006 0.000 2.588 121 I HA 0.160 4.330 4.170 -0.000 0.000 0.283 121 I C 0.078 176.145 176.117 -0.084 0.000 1.119 121 I CA -0.103 61.183 61.300 -0.024 0.000 1.419 121 I CB 0.461 38.460 38.000 -0.003 0.000 1.394 121 I HN 0.533 nan 8.210 nan 0.000 0.562 122 F N 5.429 125.199 119.950 -0.300 0.000 2.423 122 F HA 0.471 4.998 4.527 0.000 0.000 0.356 122 F C 0.986 176.294 175.800 -0.820 0.000 1.170 122 F CA -0.960 56.803 58.000 -0.396 0.000 1.163 122 F CB 0.359 39.203 39.000 -0.260 0.000 1.318 122 F HN 0.485 nan 8.300 nan 0.000 0.569 123 G N 7.019 115.099 108.800 -1.200 0.000 3.820 123 G HA2 0.214 4.174 3.960 -0.000 0.000 0.293 123 G HA3 0.214 4.174 3.960 -0.000 0.000 0.293 123 G C -0.181 173.930 174.900 -1.314 0.000 1.152 123 G CA -0.263 43.637 45.100 -2.000 0.000 0.921 123 G HN 0.507 nan 8.290 nan 0.000 0.544 124 L N 1.299 121.737 121.223 -1.309 0.000 2.275 124 L HA 0.477 4.817 4.340 -0.000 0.000 0.288 124 L C -0.219 176.367 176.870 -0.474 0.000 1.046 124 L CA -0.633 53.754 54.840 -0.755 0.000 0.805 124 L CB 1.676 43.269 42.059 -0.776 0.000 1.193 124 L HN -0.016 nan 8.230 nan 0.000 0.426 125 L N 3.515 124.673 121.223 -0.109 0.000 2.312 125 L HA 0.364 4.704 4.340 -0.000 0.000 0.281 125 L C 0.259 177.171 176.870 0.069 0.000 1.070 125 L CA -0.349 54.514 54.840 0.038 0.000 0.805 125 L CB 1.535 43.651 42.059 0.097 0.000 1.174 125 L HN 0.596 nan 8.230 nan 0.000 0.434 126 T N -1.116 113.522 114.554 0.139 0.000 3.327 126 T HA 0.383 4.733 4.350 -0.000 0.000 0.373 126 T C -0.346 174.590 174.700 0.394 0.000 1.589 126 T CA -0.614 61.650 62.100 0.274 0.000 1.497 126 T CB 0.054 69.003 68.868 0.135 0.000 1.032 126 T HN 0.402 nan 8.240 nan 0.000 0.640 127 C N 3.429 122.910 119.300 0.302 0.000 2.351 127 C HA 0.521 4.981 4.460 -0.000 0.000 0.359 127 C C 1.900 176.818 174.990 -0.121 0.000 1.193 127 C CA -0.912 58.164 59.018 0.097 0.000 2.270 127 C CB 0.867 28.633 27.740 0.044 0.000 2.369 127 C HN 0.790 nan 8.230 nan 0.000 0.553 128 M N 1.144 120.664 119.600 -0.132 0.000 2.334 128 M HA 0.071 4.551 4.480 -0.000 0.000 0.266 128 M C 0.996 177.184 176.300 -0.187 0.000 1.082 128 M CA 0.972 56.127 55.300 -0.241 0.000 1.141 128 M CB -1.455 31.065 32.600 -0.133 0.000 1.380 128 M HN 0.922 nan 8.290 nan 0.000 0.440 129 T N -3.605 110.886 114.554 -0.104 0.000 2.883 129 T HA 0.356 4.706 4.350 -0.000 0.000 0.296 129 T C 0.652 175.327 174.700 -0.042 0.000 1.117 129 T CA -0.761 61.297 62.100 -0.070 0.000 1.006 129 T CB 2.613 71.450 68.868 -0.051 0.000 1.191 129 T HN 0.198 nan 8.240 nan 0.000 0.508 130 E N 0.150 120.333 120.200 -0.027 0.000 2.077 130 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 130 E C 1.665 178.249 176.600 -0.028 0.000 0.989 130 E CA 1.499 57.891 56.400 -0.014 0.000 0.800 130 E CB -0.011 29.686 29.700 -0.005 0.000 0.746 130 E HN 0.773 nan 8.360 nan 0.000 0.452 131 E N 0.704 120.884 120.200 -0.033 0.000 2.118 131 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 131 E C 2.040 178.610 176.600 -0.050 0.000 0.992 131 E CA 1.661 58.036 56.400 -0.042 0.000 0.804 131 E CB -0.029 29.649 29.700 -0.036 0.000 0.741 131 E HN 0.316 nan 8.360 nan 0.000 0.458 132 Q N -0.461 119.313 119.800 -0.044 0.000 2.084 132 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 132 Q C 2.220 178.178 176.000 -0.069 0.000 0.978 132 Q CA 1.586 57.360 55.803 -0.048 0.000 0.844 132 Q CB -0.263 28.456 28.738 -0.031 0.000 0.898 132 Q HN 0.399 nan 8.270 nan 0.000 0.426 133 A N 0.860 123.651 122.820 -0.049 0.000 1.877 133 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 133 A C 2.091 179.625 177.584 -0.084 0.000 1.186 133 A CA 1.155 53.161 52.037 -0.051 0.000 0.620 133 A CB -0.793 18.204 19.000 -0.004 0.000 0.822 133 A HN 0.295 nan 8.150 nan 0.000 0.443 134 L N -0.666 120.513 121.223 -0.074 0.000 2.013 134 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 134 L C 3.104 179.896 176.870 -0.129 0.000 1.073 134 L CA 1.330 56.115 54.840 -0.093 0.000 0.753 134 L CB -0.617 41.392 42.059 -0.083 0.000 0.890 134 L HN 0.453 nan 8.230 nan 0.000 0.432 135 A N 0.045 122.788 122.820 -0.127 0.000 1.933 135 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 135 A C 2.312 179.773 177.584 -0.204 0.000 1.175 135 A CA 1.497 53.452 52.037 -0.137 0.000 0.628 135 A CB -0.467 18.475 19.000 -0.096 0.000 0.814 135 A HN 0.349 nan 8.150 nan 0.000 0.444 136 R N -0.762 119.564 120.500 -0.290 0.000 2.307 136 R HA 0.155 4.495 4.340 -0.000 0.000 0.199 136 R C 1.486 177.492 176.300 -0.489 0.000 1.000 136 R CA 0.643 56.393 56.100 -0.585 0.000 1.023 136 R CB -0.130 29.766 30.300 -0.673 0.000 0.908 136 R HN 0.468 nan 8.270 nan 0.000 0.473 137 A N -0.249 122.403 122.820 -0.280 0.000 2.390 137 A HA 0.330 4.650 4.320 -0.000 0.000 0.232 137 A C 1.211 178.705 177.584 -0.150 0.000 1.233 137 A CA 0.347 52.256 52.037 -0.213 0.000 0.907 137 A CB 0.293 19.209 19.000 -0.140 0.000 0.967 137 A HN 0.301 nan 8.150 nan 0.000 0.512 138 G N 0.494 109.209 108.800 -0.142 0.000 2.160 138 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.251 138 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.251 138 G C 0.514 175.371 174.900 -0.072 0.000 1.008 138 G CA 0.638 45.708 45.100 -0.050 0.000 0.724 138 G HN 1.357 nan 8.290 nan 0.000 0.514 139 I N -1.907 118.568 120.570 -0.157 0.000 3.833 139 I HA 0.313 4.483 4.170 -0.000 0.000 0.328 139 I C 0.221 176.177 176.117 -0.269 0.000 1.554 139 I CA -0.456 60.721 61.300 -0.205 0.000 1.116 139 I CB 0.159 38.097 38.000 -0.103 0.000 1.182 139 I HN 0.060 nan 8.210 nan 0.000 0.459 140 D N 1.230 121.452 120.400 -0.296 0.000 2.357 140 D HA -0.043 4.597 4.640 -0.000 0.000 0.242 140 D C 0.926 177.039 176.300 -0.312 0.000 1.153 140 D CA -0.102 53.761 54.000 -0.229 0.000 0.918 140 D CB 1.677 42.384 40.800 -0.157 0.000 1.181 140 D HN 0.183 nan 8.370 nan 0.000 0.435 141 E N 1.426 121.524 120.200 -0.170 0.000 2.049 141 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 141 E C 1.959 178.510 176.600 -0.081 0.000 1.007 141 E CA 2.394 58.726 56.400 -0.114 0.000 0.809 141 E CB -0.650 29.023 29.700 -0.045 0.000 0.749 141 E HN 0.607 nan 8.360 nan 0.000 0.450 142 A N -0.383 122.404 122.820 -0.054 0.000 2.019 142 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 142 A C 0.207 177.849 177.584 0.096 0.000 1.164 142 A CA 1.478 53.527 52.037 0.021 0.000 0.644 142 A CB -0.564 18.439 19.000 0.006 0.000 0.805 142 A HN 0.575 nan 8.150 nan 0.000 0.449 143 H N -0.689 118.380 119.070 -0.002 0.000 2.756 143 H HA -0.156 4.400 4.556 -0.000 0.000 0.315 143 H C 1.545 176.882 175.328 0.015 0.000 1.210 143 H CA 0.820 56.870 56.048 0.004 0.000 1.150 143 H CB -1.855 27.911 29.762 0.006 0.000 1.463 143 H HN 0.786 nan 8.280 nan 0.000 0.427 144 S N -1.443 114.296 115.700 0.065 0.000 2.383 144 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 144 S C 1.523 176.171 174.600 0.080 0.000 1.026 144 S CA 1.304 59.539 58.200 0.058 0.000 0.981 144 S CB 0.402 63.615 63.200 0.022 0.000 0.818 144 S HN 0.406 nan 8.310 nan 0.000 0.472 145 M N 0.512 120.162 119.600 0.083 0.000 2.317 145 M HA 0.437 4.917 4.480 -0.000 0.000 0.218 145 M C 0.159 176.592 176.300 0.223 0.000 1.049 145 M CA -0.664 54.726 55.300 0.151 0.000 1.855 145 M CB 0.708 33.368 32.600 0.099 0.000 1.158 145 M HN 0.453 nan 8.290 nan 0.000 0.904 146 H N -0.623 118.501 119.070 0.089 0.000 2.981 146 H HA 0.361 4.917 4.556 -0.000 0.000 0.327 146 H C -1.886 173.490 175.328 0.081 0.000 1.342 146 H CA -0.961 55.131 56.048 0.073 0.000 1.123 146 H CB 0.484 30.274 29.762 0.047 0.000 1.851 146 H HN 0.401 nan 8.280 nan 0.000 0.531 147 N N 0.870 119.526 118.700 -0.073 0.000 2.405 147 N HA 0.014 4.754 4.740 -0.000 0.000 0.260 147 N C 0.559 175.904 175.510 -0.276 0.000 1.152 147 N CA 0.267 53.207 53.050 -0.184 0.000 0.948 147 N CB -0.249 38.184 38.487 -0.090 0.000 1.111 147 N HN 0.587 nan 8.380 nan 0.000 0.485 148 H N 1.941 120.596 119.070 -0.692 0.000 2.521 148 H HA -0.055 4.501 4.556 -0.000 0.000 0.286 148 H C 1.560 176.083 175.328 -1.341 0.000 1.034 148 H CA 0.602 56.133 56.048 -0.862 0.000 1.278 148 H CB 0.468 29.768 29.762 -0.769 0.000 1.386 148 H HN 0.695 nan 8.280 nan 0.000 0.567 149 G N 1.204 109.412 108.800 -0.986 0.000 2.442 149 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 149 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 149 G C 1.410 176.126 174.900 -0.306 0.000 1.141 149 G CA 0.743 45.423 45.100 -0.699 0.000 0.763 149 G HN 0.463 nan 8.290 nan 0.000 0.554 150 E N 0.670 120.750 120.200 -0.200 0.000 2.058 150 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 150 E C 2.152 178.736 176.600 -0.027 0.000 0.997 150 E CA 1.216 57.582 56.400 -0.057 0.000 0.801 150 E CB -0.097 29.604 29.700 0.002 0.000 0.746 150 E HN 0.337 nan 8.360 nan 0.000 0.450 151 D N 0.016 120.364 120.400 -0.086 0.000 2.144 151 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 151 D C 1.698 178.098 176.300 0.167 0.000 0.984 151 D CA 0.823 54.830 54.000 0.011 0.000 0.834 151 D CB -0.316 40.471 40.800 -0.021 0.000 0.955 151 D HN 0.337 nan 8.370 nan 0.000 0.465 152 W N 1.417 122.753 121.300 0.060 0.000 2.388 152 W HA 0.075 4.735 4.660 -0.000 0.000 0.294 152 W C 2.551 179.099 176.519 0.050 0.000 1.212 152 W CA 0.748 58.125 57.345 0.053 0.000 1.271 152 W CB -1.535 27.953 29.460 0.046 0.000 1.126 152 W HN 0.022 nan 8.180 nan 0.000 0.535 153 G N 0.540 109.487 108.800 0.245 0.000 2.418 153 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.217 153 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.217 153 G C 1.831 176.807 174.900 0.126 0.000 1.158 153 G CA 1.937 47.133 45.100 0.159 0.000 0.771 153 G HN 0.253 nan 8.290 nan 0.000 0.545 154 A N 1.214 124.105 122.820 0.118 0.000 1.902 154 A HA 0.256 4.576 4.320 -0.000 0.000 0.217 154 A C 2.814 180.454 177.584 0.093 0.000 1.181 154 A CA 2.314 54.415 52.037 0.106 0.000 0.623 154 A CB -0.817 18.244 19.000 0.101 0.000 0.818 154 A HN 0.811 nan 8.150 nan 0.000 0.443 155 A N -0.280 122.612 122.820 0.120 0.000 1.969 155 A HA 0.200 4.520 4.320 -0.000 0.000 0.218 155 A C 2.457 180.075 177.584 0.056 0.000 1.169 155 A CA 1.908 53.999 52.037 0.090 0.000 0.635 155 A CB -0.891 18.196 19.000 0.145 0.000 0.810 155 A HN 1.022 nan 8.150 nan 0.000 0.445 156 A N -0.449 122.422 122.820 0.084 0.000 1.902 156 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 156 A C 2.228 179.825 177.584 0.021 0.000 1.181 156 A CA 1.836 53.908 52.037 0.059 0.000 0.623 156 A CB -0.901 18.149 19.000 0.083 0.000 0.818 156 A HN 0.377 nan 8.150 nan 0.000 0.443 157 V N 0.014 119.942 119.914 0.023 0.000 2.307 157 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 157 V C 2.544 178.576 176.094 -0.104 0.000 1.045 157 V CA 2.307 64.609 62.300 0.005 0.000 1.024 157 V CB -0.781 31.079 31.823 0.062 0.000 0.651 157 V HN 0.796 nan 8.190 nan 0.000 0.449 158 E N -0.278 119.779 120.200 -0.238 0.000 2.058 158 E HA -0.258 4.091 4.350 -0.000 0.000 0.194 158 E C 2.307 178.666 176.600 -0.403 0.000 0.997 158 E CA 1.639 57.619 56.400 -0.699 0.000 0.801 158 E CB -0.095 29.176 29.700 -0.716 0.000 0.746 158 E HN 0.357 nan 8.360 nan 0.000 0.450 159 M N 0.399 119.923 119.600 -0.127 0.000 2.117 159 M HA -0.097 4.383 4.480 -0.000 0.000 0.262 159 M C 2.436 178.758 176.300 0.036 0.000 1.065 159 M CA 1.515 56.853 55.300 0.063 0.000 1.114 159 M CB -1.171 31.494 32.600 0.108 0.000 1.361 159 M HN 0.264 nan 8.290 nan 0.000 0.408 160 A N -0.178 122.631 122.820 -0.018 0.000 1.898 160 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 160 A C 2.460 180.018 177.584 -0.043 0.000 1.181 160 A CA 1.677 53.703 52.037 -0.018 0.000 0.620 160 A CB -0.932 18.057 19.000 -0.018 0.000 0.819 160 A HN 0.287 nan 8.150 nan 0.000 0.442 161 V N 0.081 119.950 119.914 -0.075 0.000 2.358 161 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 161 V C 2.546 178.591 176.094 -0.083 0.000 1.047 161 V CA 2.387 64.659 62.300 -0.047 0.000 1.035 161 V CB -0.523 31.316 31.823 0.027 0.000 0.658 161 V HN 0.673 nan 8.190 nan 0.000 0.452 162 K N -1.054 119.201 120.400 -0.241 0.000 2.137 162 K HA 0.024 4.344 4.320 -0.000 0.000 0.202 162 K C 1.415 177.761 176.600 -0.422 0.000 1.052 162 K CA 1.295 57.313 56.287 -0.448 0.000 0.961 162 K CB 0.124 32.138 32.500 -0.810 0.000 0.741 162 K HN 0.486 nan 8.250 nan 0.000 0.452 163 F N -0.003 119.995 119.950 0.080 0.000 2.781 163 F HA 0.303 4.830 4.527 -0.000 0.000 0.322 163 F C 0.943 176.712 175.800 -0.052 0.000 1.108 163 F CA -0.861 57.212 58.000 0.121 0.000 1.179 163 F CB 0.906 39.953 39.000 0.080 0.000 1.072 163 F HN -0.036 nan 8.300 nan 0.000 0.545 164 G N 0.548 109.370 108.800 0.037 0.000 2.699 164 G HA2 0.013 3.973 3.960 -0.000 0.000 0.246 164 G HA3 0.013 3.973 3.960 -0.000 0.000 0.246 164 G C 0.936 175.727 174.900 -0.182 0.000 1.219 164 G CA -0.190 44.880 45.100 -0.050 0.000 0.866 164 G HN 0.107 nan 8.290 nan 0.000 0.572 165 K N 0.010 120.315 120.400 -0.159 0.000 2.113 165 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 165 K C 1.668 178.128 176.600 -0.234 0.000 1.047 165 K CA 1.821 57.990 56.287 -0.198 0.000 0.928 165 K CB 0.003 32.429 32.500 -0.124 0.000 0.716 165 K HN 0.431 nan 8.250 nan 0.000 0.446 166 N N -0.405 118.190 118.700 -0.174 0.000 2.270 166 N HA 0.108 4.848 4.740 -0.000 0.000 0.198 166 N C 0.711 176.137 175.510 -0.139 0.000 1.117 166 N CA 0.687 53.654 53.050 -0.139 0.000 0.845 166 N CB 0.647 39.086 38.487 -0.081 0.000 0.980 166 N HN 0.268 nan 8.380 nan 0.000 0.486 167 A N 0.355 123.047 122.820 -0.214 0.000 2.014 167 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 167 A C 0.531 178.137 177.584 0.036 0.000 1.163 167 A CA 0.960 52.943 52.037 -0.090 0.000 0.652 167 A CB -0.209 18.769 19.000 -0.038 0.000 0.808 167 A HN 0.310 nan 8.150 nan 0.000 0.449 168 F N 0.000 119.957 119.950 0.011 0.000 2.286 168 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 168 F CA 0.000 58.007 58.000 0.012 0.000 1.383 168 F CB 0.000 39.011 39.000 0.018 0.000 1.145 168 F HN 0.000 nan 8.300 nan 0.000 0.574