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 2pmp_1_A DATA FIRST_RESID 1 DATA SEQUENCE TLPFRIGHGF DLHRLEPGYP LIIGGIVIPH DRGCEAHSDG DVLLHCVVDA DATA SEQUENCE ILGALGLPDI GQIFPDSDPK WKGAASSVFI KEAVRLMDEA GYEIGNLDAT DATA SEQUENCE LILQRPKISP HKETIRSNLS KLLGADPSVV NLKAKTHEKV DSLGENRSIA DATA SEQUENCE AHTVILLMKK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.722 174.700 0.037 0.000 1.109 1 T CA 0.000 62.118 62.100 0.031 0.000 1.349 1 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 2 L N 5.871 127.157 121.223 0.106 0.000 2.305 2 L HA 0.404 4.763 4.340 0.031 0.000 0.281 2 L C -1.029 175.894 176.870 0.088 0.000 1.085 2 L CA -1.818 53.091 54.840 0.114 0.000 0.813 2 L CB 1.217 43.366 42.059 0.150 0.000 1.157 2 L HN 0.539 nan 8.230 nan 0.000 0.436 3 P HA -0.088 nan 4.420 nan 0.000 0.219 3 P C -0.183 176.815 177.300 -0.504 0.000 1.150 3 P CA 1.256 64.172 63.100 -0.307 0.000 0.814 3 P CB 0.199 31.673 31.700 -0.377 0.000 0.787 4 F N -0.797 119.247 119.950 0.157 0.000 2.565 4 F HA 0.534 5.084 4.527 0.038 0.000 0.313 4 F C 0.683 176.537 175.800 0.090 0.000 1.091 4 F CA -0.897 57.187 58.000 0.138 0.000 0.915 4 F CB 2.122 41.167 39.000 0.076 0.000 1.208 4 F HN -0.461 nan 8.300 nan 0.000 0.453 5 R N 2.377 122.998 120.500 0.201 0.000 2.532 5 R HA 0.567 4.926 4.340 0.031 0.000 0.297 5 R C -1.407 174.909 176.300 0.027 0.000 0.984 5 R CA -0.798 55.312 56.100 0.017 0.000 0.884 5 R CB 2.784 32.933 30.300 -0.251 0.000 1.182 5 R HN 0.708 nan 8.270 nan 0.000 0.442 6 I N 1.822 122.409 120.570 0.029 0.000 2.385 6 I HA 0.523 4.712 4.170 0.031 0.000 0.294 6 I C -0.127 176.006 176.117 0.026 0.000 0.988 6 I CA -0.014 61.306 61.300 0.033 0.000 1.265 6 I CB 1.374 39.394 38.000 0.033 0.000 1.388 6 I HN 0.732 nan 8.210 nan 0.000 0.480 7 G N 5.474 114.301 108.800 0.045 0.000 2.563 7 G HA2 0.371 4.350 3.960 0.031 0.000 0.302 7 G HA3 0.371 4.350 3.960 0.031 0.000 0.302 7 G C -1.893 173.083 174.900 0.127 0.000 1.301 7 G CA -0.311 44.825 45.100 0.060 0.000 0.965 7 G HN 0.695 nan 8.290 nan 0.000 0.480 8 H N 0.162 119.253 119.070 0.035 0.000 2.667 8 H HA 0.660 5.216 4.556 0.001 0.000 0.353 8 H C -0.668 174.704 175.328 0.073 0.000 1.072 8 H CA -0.426 55.661 56.048 0.065 0.000 1.214 8 H CB 1.881 31.687 29.762 0.073 0.000 1.600 8 H HN 0.787 nan 8.280 nan 0.000 0.527 9 G N 3.366 111.893 108.800 -0.455 0.000 2.482 9 G HA2 0.464 4.443 3.960 0.031 0.000 0.317 9 G HA3 0.464 4.443 3.960 0.031 0.000 0.317 9 G C -2.091 172.510 174.900 -0.498 0.000 1.241 9 G CA -0.598 44.272 45.100 -0.383 0.000 0.967 9 G HN 0.420 nan 8.290 nan 0.000 0.482 10 F N 1.099 120.793 119.950 -0.427 0.000 2.569 10 F HA 0.693 5.232 4.527 0.020 0.000 0.312 10 F C -1.526 174.108 175.800 -0.277 0.000 1.109 10 F CA -0.989 56.760 58.000 -0.419 0.000 0.919 10 F CB 2.747 41.556 39.000 -0.318 0.000 1.211 10 F HN 0.462 nan 8.300 nan 0.000 0.446 11 D N 4.350 124.008 120.400 -1.236 0.000 2.661 11 D HA 0.572 5.231 4.640 0.031 0.000 0.228 11 D C -2.091 173.445 176.300 -1.274 0.000 1.210 11 D CA -0.266 53.112 54.000 -1.037 0.000 0.826 11 D CB 2.522 43.021 40.800 -0.502 0.000 1.542 11 D HN 0.749 nan 8.370 nan 0.000 0.447 12 L N 2.596 123.269 121.223 -0.916 0.000 2.455 12 L HA 0.588 4.946 4.340 0.031 0.000 0.264 12 L C -1.661 174.864 176.870 -0.574 0.000 0.968 12 L CA -0.415 54.071 54.840 -0.591 0.000 0.827 12 L CB 1.826 43.708 42.059 -0.294 0.000 1.317 12 L HN 0.461 nan 8.230 nan 0.000 0.407 13 H N 3.139 122.123 119.070 -0.142 0.000 2.821 13 H HA 0.488 5.065 4.556 0.033 0.000 0.373 13 H C -0.758 174.520 175.328 -0.083 0.000 1.165 13 H CA -0.792 55.197 56.048 -0.099 0.000 1.154 13 H CB 2.129 31.833 29.762 -0.096 0.000 1.765 13 H HN 0.548 nan 8.280 nan 0.000 0.549 14 R N 1.531 122.073 120.500 0.070 0.000 2.491 14 R HA 0.252 4.611 4.340 0.031 0.000 0.283 14 R C -0.234 176.055 176.300 -0.019 0.000 1.072 14 R CA -0.246 55.856 56.100 0.003 0.000 1.048 14 R CB 0.582 30.865 30.300 -0.028 0.000 0.983 14 R HN 0.305 nan 8.270 nan 0.000 0.450 15 L N 3.356 124.577 121.223 -0.002 0.000 2.296 15 L HA 0.382 4.740 4.340 0.031 0.000 0.286 15 L C 0.078 176.963 176.870 0.025 0.000 1.023 15 L CA -0.466 54.385 54.840 0.017 0.000 0.812 15 L CB 1.376 43.473 42.059 0.063 0.000 1.223 15 L HN 0.476 nan 8.230 nan 0.000 0.421 16 E N 3.164 123.393 120.200 0.049 0.000 2.369 16 E HA 0.475 4.843 4.350 0.031 0.000 0.270 16 E C -2.581 174.158 176.600 0.233 0.000 0.909 16 E CA -2.232 54.243 56.400 0.124 0.000 0.775 16 E CB 2.067 31.836 29.700 0.115 0.000 1.270 16 E HN 0.172 nan 8.360 nan 0.000 0.445 17 P HA 0.115 nan 4.420 nan 0.000 0.268 17 P C 0.639 177.969 177.300 0.050 0.000 1.204 17 P CA 0.809 63.957 63.100 0.079 0.000 0.768 17 P CB 0.370 32.085 31.700 0.026 0.000 0.842 18 G N 0.659 109.445 108.800 -0.023 0.000 2.179 18 G HA2 -0.258 3.721 3.960 0.031 0.000 0.260 18 G HA3 -0.258 3.721 3.960 0.031 0.000 0.260 18 G C -0.244 174.526 174.900 -0.216 0.000 0.977 18 G CA -0.264 44.753 45.100 -0.139 0.000 0.641 18 G HN 0.432 nan 8.290 nan 0.000 0.533 19 Y N 0.670 120.961 120.300 -0.015 0.000 2.432 19 Y HA 0.556 5.125 4.550 0.032 0.000 0.322 19 Y C -1.763 174.130 175.900 -0.012 0.000 1.246 19 Y CA -2.250 55.842 58.100 -0.013 0.000 1.268 19 Y CB 0.907 39.360 38.460 -0.011 0.000 1.276 19 Y HN -0.050 nan 8.280 nan 0.000 0.499 20 P HA 0.076 nan 4.420 nan 0.000 0.271 20 P C -1.147 176.184 177.300 0.052 0.000 1.216 20 P CA -0.131 63.012 63.100 0.071 0.000 0.771 20 P CB 0.581 32.308 31.700 0.044 0.000 0.864 21 L N 5.397 126.637 121.223 0.028 0.000 2.301 21 L HA 0.434 4.793 4.340 0.031 0.000 0.278 21 L C -0.946 175.896 176.870 -0.046 0.000 1.022 21 L CA -0.093 54.745 54.840 -0.002 0.000 0.854 21 L CB -0.253 41.819 42.059 0.022 0.000 1.226 21 L HN 0.252 nan 8.230 nan 0.000 0.429 22 I N 6.151 126.683 120.570 -0.063 0.000 2.389 22 I HA 0.421 4.610 4.170 0.031 0.000 0.288 22 I C -0.614 175.446 176.117 -0.095 0.000 0.999 22 I CA -0.462 60.791 61.300 -0.078 0.000 1.129 22 I CB 1.571 39.527 38.000 -0.073 0.000 1.288 22 I HN 0.423 nan 8.210 nan 0.000 0.444 23 I N 5.170 125.685 120.570 -0.093 0.000 2.439 23 I HA 0.347 4.536 4.170 0.031 0.000 0.283 23 I C 0.846 176.921 176.117 -0.071 0.000 1.023 23 I CA -0.492 60.755 61.300 -0.088 0.000 1.100 23 I CB 1.782 39.733 38.000 -0.082 0.000 1.238 23 I HN 0.884 nan 8.210 nan 0.000 0.445 24 G N 4.239 112.996 108.800 -0.073 0.000 2.305 24 G HA2 -0.126 3.853 3.960 0.031 0.000 0.287 24 G HA3 -0.126 3.853 3.960 0.031 0.000 0.287 24 G C 0.979 175.853 174.900 -0.044 0.000 1.036 24 G CA 0.641 45.710 45.100 -0.052 0.000 0.887 24 G HN 1.493 nan 8.290 nan 0.000 0.505 25 G N -1.882 106.884 108.800 -0.057 0.000 2.217 25 G HA2 -0.207 3.772 3.960 0.031 0.000 0.246 25 G HA3 -0.207 3.772 3.960 0.031 0.000 0.246 25 G C 0.294 175.167 174.900 -0.044 0.000 0.990 25 G CA 0.391 45.461 45.100 -0.049 0.000 0.627 25 G HN 1.176 nan 8.290 nan 0.000 0.522 26 I N 1.896 122.437 120.570 -0.048 0.000 2.359 26 I HA 0.447 4.636 4.170 0.031 0.000 0.294 26 I C 0.918 176.989 176.117 -0.076 0.000 0.987 26 I CA -1.118 60.153 61.300 -0.048 0.000 1.225 26 I CB 1.374 39.353 38.000 -0.035 0.000 1.366 26 I HN -0.105 nan 8.210 nan 0.000 0.466 27 V N 7.839 127.713 119.914 -0.067 0.000 2.508 27 V HA 0.211 4.350 4.120 0.031 0.000 0.281 27 V C 0.305 176.318 176.094 -0.134 0.000 1.041 27 V CA -0.058 62.197 62.300 -0.076 0.000 1.016 27 V CB 0.992 32.789 31.823 -0.043 0.000 0.984 27 V HN 0.429 nan 8.190 nan 0.000 0.478 28 I N 7.799 128.275 120.570 -0.157 0.000 2.410 28 I HA 0.388 4.577 4.170 0.031 0.000 0.286 28 I C -2.170 173.894 176.117 -0.089 0.000 1.009 28 I CA -1.893 59.258 61.300 -0.248 0.000 1.111 28 I CB 2.361 40.150 38.000 -0.352 0.000 1.262 28 I HN 0.476 nan 8.210 nan 0.000 0.443 29 P HA 0.191 nan 4.420 nan 0.000 0.271 29 P C -1.051 176.327 177.300 0.130 0.000 1.216 29 P CA 0.190 63.313 63.100 0.039 0.000 0.776 29 P CB 0.830 32.555 31.700 0.042 0.000 0.881 30 H N 0.005 119.070 119.070 -0.009 0.000 3.081 30 H HA 0.092 4.668 4.556 0.033 0.000 0.322 30 H C 0.096 175.429 175.328 0.009 0.000 1.266 30 H CA -0.363 55.686 56.048 0.002 0.000 1.279 30 H CB 0.682 30.443 29.762 -0.001 0.000 1.954 30 H HN 0.373 nan 8.280 nan 0.000 0.530 31 D N 1.285 121.365 120.400 -0.534 0.000 2.354 31 D HA -0.037 4.622 4.640 0.031 0.000 0.216 31 D C -0.000 176.134 176.300 -0.276 0.000 0.970 31 D CA 0.897 54.679 54.000 -0.364 0.000 0.905 31 D CB 0.534 41.144 40.800 -0.315 0.000 0.903 31 D HN 0.305 nan 8.370 nan 0.000 0.508 32 R N -1.208 119.107 120.500 -0.309 0.000 2.771 32 R HA 0.736 5.095 4.340 0.031 0.000 0.274 32 R C -0.329 176.072 176.300 0.169 0.000 0.987 32 R CA -0.866 55.240 56.100 0.009 0.000 0.908 32 R CB 2.549 32.880 30.300 0.051 0.000 1.213 32 R HN 0.119 nan 8.270 nan 0.000 0.468 33 G N 0.020 108.924 108.800 0.172 0.000 2.721 33 G HA2 0.381 4.360 3.960 0.031 0.000 0.296 33 G HA3 0.381 4.360 3.960 0.031 0.000 0.296 33 G C -1.191 173.754 174.900 0.075 0.000 1.383 33 G CA -0.563 44.623 45.100 0.143 0.000 0.788 33 G HN 0.602 nan 8.290 nan 0.000 0.500 34 C N 0.747 120.044 119.300 -0.004 0.000 2.566 34 C HA 0.425 4.904 4.460 0.031 0.000 0.393 34 C C 0.764 175.578 174.990 -0.294 0.000 1.309 34 C CA -0.113 58.824 59.018 -0.135 0.000 1.801 34 C CB -0.567 27.054 27.740 -0.198 0.000 2.493 34 C HN 0.673 nan 8.230 nan 0.000 0.575 35 E N 2.283 122.196 120.200 -0.478 0.000 2.001 35 E HA 0.531 4.900 4.350 0.031 0.000 0.279 35 E C -0.171 176.252 176.600 -0.296 0.000 1.045 35 E CA -0.045 55.922 56.400 -0.722 0.000 0.833 35 E CB 0.321 29.529 29.700 -0.820 0.000 1.077 35 E HN 0.881 nan 8.360 nan 0.000 0.397 36 A N 3.807 126.520 122.820 -0.178 0.000 2.602 36 A HA 0.317 4.655 4.320 0.031 0.000 0.290 36 A C -0.353 177.317 177.584 0.145 0.000 1.114 36 A CA -0.639 51.373 52.037 -0.041 0.000 0.683 36 A CB 0.927 19.785 19.000 -0.237 0.000 1.281 36 A HN 0.824 nan 8.150 nan 0.000 0.416 37 H N 0.335 119.397 119.070 -0.014 0.000 2.448 37 H HA -0.000 4.575 4.556 0.032 0.000 0.292 37 H C 1.683 177.039 175.328 0.047 0.000 1.035 37 H CA 0.845 56.907 56.048 0.024 0.000 1.349 37 H CB 0.299 30.083 29.762 0.037 0.000 1.425 37 H HN 0.768 nan 8.280 nan 0.000 0.539 38 S N 1.536 117.347 115.700 0.185 0.000 2.650 38 S HA -0.105 4.384 4.470 0.031 0.000 0.251 38 S C 1.220 175.878 174.600 0.096 0.000 1.325 38 S CA 0.049 58.359 58.200 0.182 0.000 0.967 38 S CB 0.402 63.781 63.200 0.299 0.000 1.000 38 S HN 0.447 nan 8.310 nan 0.000 0.584 39 D N -1.449 119.007 120.400 0.094 0.000 2.363 39 D HA 0.155 4.814 4.640 0.031 0.000 0.226 39 D C 1.308 177.550 176.300 -0.097 0.000 1.020 39 D CA 0.685 54.686 54.000 0.002 0.000 0.892 39 D CB -0.971 39.825 40.800 -0.007 0.000 0.900 39 D HN 1.202 nan 8.370 nan 0.000 0.531 40 G N 0.418 109.114 108.800 -0.173 0.000 2.141 40 G HA2 -0.264 3.715 3.960 0.031 0.000 0.242 40 G HA3 -0.264 3.715 3.960 0.031 0.000 0.242 40 G C -0.204 174.434 174.900 -0.436 0.000 0.982 40 G CA 0.078 44.867 45.100 -0.518 0.000 0.662 40 G HN 0.486 nan 8.290 nan 0.000 0.527 41 D N 0.782 120.901 120.400 -0.468 0.000 2.470 41 D HA 0.352 5.010 4.640 0.031 0.000 0.226 41 D C 1.585 177.566 176.300 -0.532 0.000 1.196 41 D CA 0.274 54.024 54.000 -0.417 0.000 0.979 41 D CB 0.907 41.517 40.800 -0.317 0.000 1.059 41 D HN 0.067 nan 8.370 nan 0.000 0.515 42 V N 4.772 124.565 119.914 -0.203 0.000 2.392 42 V HA -0.233 3.906 4.120 0.031 0.000 0.249 42 V C 2.173 178.158 176.094 -0.182 0.000 1.059 42 V CA 1.381 63.597 62.300 -0.139 0.000 1.051 42 V CB -0.198 31.579 31.823 -0.078 0.000 0.658 42 V HN 0.502 nan 8.190 nan 0.000 0.455 43 L N -0.892 120.239 121.223 -0.152 0.000 2.044 43 L HA -0.033 4.326 4.340 0.031 0.000 0.205 43 L C 2.122 178.943 176.870 -0.081 0.000 1.075 43 L CA 1.910 56.688 54.840 -0.104 0.000 0.747 43 L CB -0.627 41.386 42.059 -0.076 0.000 0.903 43 L HN 0.212 nan 8.230 nan 0.000 0.435 44 L N -0.459 120.703 121.223 -0.102 0.000 2.056 44 L HA -0.200 4.159 4.340 0.031 0.000 0.207 44 L C 2.572 179.479 176.870 0.061 0.000 1.078 44 L CA 1.936 56.756 54.840 -0.033 0.000 0.749 44 L CB -1.228 40.806 42.059 -0.041 0.000 0.901 44 L HN 0.442 nan 8.230 nan 0.000 0.433 45 H N -2.279 116.780 119.070 -0.017 0.000 2.387 45 H HA -0.178 4.395 4.556 0.029 0.000 0.299 45 H C 2.328 177.599 175.328 -0.094 0.000 1.090 45 H CA 1.333 57.352 56.048 -0.049 0.000 1.332 45 H CB -0.068 29.665 29.762 -0.048 0.000 1.386 45 H HN 0.568 nan 8.280 nan 0.000 0.516 46 C N -0.110 119.187 119.300 -0.004 0.000 2.495 46 C HA 0.093 4.572 4.460 0.031 0.000 0.275 46 C C 2.532 177.487 174.990 -0.058 0.000 1.392 46 C CA -0.218 58.750 59.018 -0.085 0.000 1.766 46 C CB -0.922 26.705 27.740 -0.188 0.000 1.933 46 C HN 0.257 nan 8.230 nan 0.000 0.519 47 V N 1.719 121.617 119.914 -0.026 0.000 2.295 47 V HA -0.170 3.969 4.120 0.031 0.000 0.246 47 V C 2.839 178.940 176.094 0.011 0.000 1.049 47 V CA 2.391 64.688 62.300 -0.005 0.000 1.024 47 V CB -0.683 31.143 31.823 0.006 0.000 0.648 47 V HN 0.532 nan 8.190 nan 0.000 0.447 48 V N 0.062 119.993 119.914 0.029 0.000 2.287 48 V HA -0.294 3.844 4.120 0.031 0.000 0.248 48 V C 2.287 178.394 176.094 0.023 0.000 1.053 48 V CA 2.356 64.683 62.300 0.044 0.000 1.027 48 V CB -0.682 31.175 31.823 0.058 0.000 0.646 48 V HN 0.533 nan 8.190 nan 0.000 0.447 49 D N -0.293 120.102 120.400 -0.008 0.000 2.219 49 D HA -0.043 4.616 4.640 0.031 0.000 0.205 49 D C 2.151 178.438 176.300 -0.022 0.000 0.970 49 D CA 1.331 55.316 54.000 -0.026 0.000 0.851 49 D CB -0.111 40.658 40.800 -0.051 0.000 0.943 49 D HN 0.418 nan 8.370 nan 0.000 0.488 50 A N 0.327 123.131 122.820 -0.026 0.000 1.873 50 A HA -0.107 4.232 4.320 0.031 0.000 0.215 50 A C 2.342 179.926 177.584 0.001 0.000 1.186 50 A CA 0.797 52.826 52.037 -0.013 0.000 0.616 50 A CB -0.623 18.368 19.000 -0.015 0.000 0.823 50 A HN 0.201 nan 8.150 nan 0.000 0.442 51 I N -0.683 119.890 120.570 0.006 0.000 2.099 51 I HA -0.252 3.937 4.170 0.031 0.000 0.239 51 I C 2.272 178.385 176.117 -0.008 0.000 1.066 51 I CA 1.016 62.319 61.300 0.006 0.000 1.324 51 I CB -0.401 37.616 38.000 0.029 0.000 1.037 51 I HN 0.207 nan 8.210 nan 0.000 0.401 52 L N 0.871 122.095 121.223 0.002 0.000 2.043 52 L HA -0.177 4.182 4.340 0.031 0.000 0.212 52 L C 2.515 179.370 176.870 -0.025 0.000 1.075 52 L CA 2.232 57.065 54.840 -0.012 0.000 0.752 52 L CB -1.730 40.321 42.059 -0.013 0.000 0.891 52 L HN 0.292 nan 8.230 nan 0.000 0.432 53 G N -1.807 106.983 108.800 -0.016 0.000 2.403 53 G HA2 -0.099 3.880 3.960 0.031 0.000 0.216 53 G HA3 -0.099 3.880 3.960 0.031 0.000 0.216 53 G C 1.698 176.586 174.900 -0.020 0.000 1.154 53 G CA 0.658 45.752 45.100 -0.010 0.000 0.784 53 G HN 0.495 nan 8.290 nan 0.000 0.538 54 A N 0.659 123.460 122.820 -0.032 0.000 1.940 54 A HA 0.073 4.412 4.320 0.031 0.000 0.219 54 A C 2.311 179.814 177.584 -0.134 0.000 1.176 54 A CA 1.215 53.210 52.037 -0.069 0.000 0.631 54 A CB -0.326 18.630 19.000 -0.074 0.000 0.814 54 A HN 0.365 nan 8.150 nan 0.000 0.446 55 L N -1.729 119.418 121.223 -0.127 0.000 2.446 55 L HA 0.213 4.572 4.340 0.031 0.000 0.219 55 L C 1.651 178.478 176.870 -0.072 0.000 1.116 55 L CA 0.528 55.285 54.840 -0.139 0.000 0.844 55 L CB -0.229 41.775 42.059 -0.091 0.000 0.970 55 L HN 0.569 nan 8.230 nan 0.000 0.457 56 G N 0.720 109.490 108.800 -0.050 0.000 2.137 56 G HA2 -0.248 3.731 3.960 0.031 0.000 0.237 56 G HA3 -0.248 3.731 3.960 0.031 0.000 0.237 56 G C 0.090 174.973 174.900 -0.028 0.000 1.002 56 G CA -0.155 44.926 45.100 -0.031 0.000 0.702 56 G HN 0.185 nan 8.290 nan 0.000 0.515 57 L N 0.161 121.364 121.223 -0.034 0.000 2.439 57 L HA 0.491 4.850 4.340 0.031 0.000 0.259 57 L C -1.240 175.597 176.870 -0.054 0.000 1.129 57 L CA -2.284 52.531 54.840 -0.042 0.000 0.803 57 L CB 0.435 42.468 42.059 -0.044 0.000 1.161 57 L HN -0.077 nan 8.230 nan 0.000 0.462 58 P HA 0.005 nan 4.420 nan 0.000 0.269 58 P C -1.385 175.853 177.300 -0.103 0.000 1.211 58 P CA -0.323 62.726 63.100 -0.086 0.000 0.781 58 P CB 0.204 31.839 31.700 -0.107 0.000 0.877 59 D N 0.001 120.343 120.400 -0.096 0.000 2.451 59 D HA 0.078 4.737 4.640 0.031 0.000 0.259 59 D C 1.309 177.533 176.300 -0.127 0.000 1.201 59 D CA -0.518 53.428 54.000 -0.089 0.000 1.028 59 D CB 0.152 40.913 40.800 -0.066 0.000 1.095 59 D HN 0.251 nan 8.370 nan 0.000 0.539 60 I N -0.331 120.177 120.570 -0.104 0.000 2.248 60 I HA -0.185 4.003 4.170 0.031 0.000 0.248 60 I C 1.973 177.985 176.117 -0.175 0.000 1.107 60 I CA 1.910 63.150 61.300 -0.100 0.000 1.373 60 I CB -0.359 37.535 38.000 -0.176 0.000 1.055 60 I HN 0.611 nan 8.210 nan 0.000 0.418 61 G N -0.702 107.995 108.800 -0.172 0.000 2.448 61 G HA2 -0.198 3.781 3.960 0.031 0.000 0.218 61 G HA3 -0.198 3.781 3.960 0.031 0.000 0.218 61 G C 1.507 176.323 174.900 -0.140 0.000 1.135 61 G CA 0.264 45.271 45.100 -0.156 0.000 0.784 61 G HN 0.447 nan 8.290 nan 0.000 0.543 62 Q N -0.452 119.258 119.800 -0.151 0.000 2.062 62 Q HA 0.171 4.530 4.340 0.031 0.000 0.196 62 Q C 2.573 178.445 176.000 -0.212 0.000 0.967 62 Q CA 0.538 56.257 55.803 -0.139 0.000 0.832 62 Q CB -0.041 28.629 28.738 -0.114 0.000 0.899 62 Q HN 0.452 nan 8.270 nan 0.000 0.442 63 I N -0.288 120.057 120.570 -0.376 0.000 2.252 63 I HA -0.171 4.018 4.170 0.031 0.000 0.245 63 I C 0.280 175.857 176.117 -0.901 0.000 1.102 63 I CA 1.029 61.921 61.300 -0.681 0.000 1.385 63 I CB 0.232 37.597 38.000 -1.058 0.000 1.064 63 I HN 0.072 nan 8.210 nan 0.000 0.414 64 F N 1.821 121.458 119.950 -0.521 0.000 2.530 64 F HA 0.362 4.906 4.527 0.028 0.000 0.318 64 F C -2.148 173.384 175.800 -0.447 0.000 1.356 64 F CA -2.517 54.918 58.000 -0.942 0.000 1.135 64 F CB -0.448 37.717 39.000 -1.391 0.000 1.315 64 F HN -0.098 nan 8.300 nan 0.000 0.549 65 P HA 0.082 nan 4.420 nan 0.000 0.274 65 P C -0.511 176.906 177.300 0.195 0.000 1.256 65 P CA -0.348 62.801 63.100 0.081 0.000 0.795 65 P CB 1.131 32.881 31.700 0.083 0.000 1.038 66 D N 0.151 120.628 120.400 0.128 0.000 2.416 66 D HA 0.274 4.933 4.640 0.031 0.000 0.240 66 D C 0.123 176.505 176.300 0.137 0.000 1.250 66 D CA 0.759 54.847 54.000 0.148 0.000 0.967 66 D CB -0.713 40.157 40.800 0.115 0.000 1.059 66 D HN 0.314 nan 8.370 nan 0.000 0.512 67 S N 2.102 117.903 115.700 0.167 0.000 2.852 67 S HA -0.070 4.419 4.470 0.031 0.000 0.302 67 S C -1.638 173.042 174.600 0.133 0.000 0.615 67 S CA -0.878 57.395 58.200 0.122 0.000 0.649 67 S CB 0.247 63.504 63.200 0.094 0.000 0.887 67 S HN 0.100 nan 8.310 nan 0.000 0.603 68 D N 5.377 125.813 120.400 0.061 0.000 2.363 68 D HA 0.311 4.970 4.640 0.031 0.000 0.263 68 D C -0.838 175.409 176.300 -0.087 0.000 1.258 68 D CA -0.949 53.032 54.000 -0.032 0.000 0.907 68 D CB 1.362 42.132 40.800 -0.051 0.000 1.107 68 D HN 0.406 nan 8.370 nan 0.000 0.495 69 P HA 0.047 nan 4.420 nan 0.000 0.212 69 P C 0.282 177.305 177.300 -0.461 0.000 1.179 69 P CA 0.933 63.843 63.100 -0.318 0.000 0.898 69 P CB 0.515 31.998 31.700 -0.363 0.000 0.775 70 K N -3.623 116.261 120.400 -0.861 0.000 2.637 70 K HA 0.128 4.467 4.320 0.031 0.000 0.184 70 K C -0.263 176.096 176.600 -0.402 0.000 1.200 70 K CA -0.216 55.686 56.287 -0.642 0.000 1.122 70 K CB 0.293 32.386 32.500 -0.678 0.000 0.926 70 K HN 0.123 nan 8.250 nan 0.000 0.535 71 W N 0.912 122.297 121.300 0.141 0.000 1.961 71 W HA 0.350 5.032 4.660 0.037 0.000 0.637 71 W C 1.088 177.686 176.519 0.132 0.000 1.366 71 W CA -0.452 57.007 57.345 0.189 0.000 1.140 71 W CB 0.167 29.827 29.460 0.333 0.000 3.438 71 W HN -0.202 nan 8.180 nan 0.000 0.760 72 K N -1.524 119.143 120.400 0.445 0.000 4.142 72 K HA -0.156 4.183 4.320 0.031 0.000 0.448 72 K C 0.898 177.617 176.600 0.197 0.000 0.355 72 K CA 1.144 57.587 56.287 0.260 0.000 1.957 72 K CB -1.992 30.607 32.500 0.165 0.000 0.580 72 K HN 0.646 nan 8.250 nan 0.000 0.498 73 G N 0.588 109.481 108.800 0.155 0.000 4.144 73 G HA2 0.599 4.578 3.960 0.031 0.000 0.297 73 G HA3 0.599 4.578 3.960 0.031 0.000 0.297 73 G C -0.185 174.748 174.900 0.055 0.000 1.090 73 G CA 0.316 45.471 45.100 0.092 0.000 0.870 73 G HN 0.485 nan 8.290 nan 0.000 0.532 74 A N 0.754 123.614 122.820 0.068 0.000 2.488 74 A HA 0.690 5.029 4.320 0.031 0.000 0.249 74 A C 1.058 178.496 177.584 -0.243 0.000 1.083 74 A CA 0.340 52.305 52.037 -0.121 0.000 0.768 74 A CB 0.270 19.115 19.000 -0.259 0.000 1.017 74 A HN 1.200 nan 8.150 nan 0.000 0.496 75 A N 2.643 125.332 122.820 -0.218 0.000 2.520 75 A HA 0.354 4.693 4.320 0.031 0.000 0.235 75 A C 1.438 178.792 177.584 -0.382 0.000 1.065 75 A CA 0.465 52.381 52.037 -0.201 0.000 0.764 75 A CB -0.062 18.857 19.000 -0.135 0.000 1.002 75 A HN 1.038 nan 8.150 nan 0.000 0.502 76 S N 0.688 116.263 115.700 -0.209 0.000 2.447 76 S HA -0.149 4.339 4.470 0.031 0.000 0.233 76 S C 2.279 176.769 174.600 -0.184 0.000 1.006 76 S CA 1.401 59.520 58.200 -0.135 0.000 0.957 76 S CB -0.416 62.839 63.200 0.092 0.000 0.773 76 S HN 1.066 nan 8.310 nan 0.000 0.507 77 S N 1.625 117.224 115.700 -0.169 0.000 2.374 77 S HA -0.131 4.358 4.470 0.031 0.000 0.227 77 S C 1.846 176.343 174.600 -0.171 0.000 1.037 77 S CA 1.420 59.544 58.200 -0.127 0.000 1.024 77 S CB -0.930 62.215 63.200 -0.092 0.000 0.861 77 S HN 0.331 nan 8.310 nan 0.000 0.456 78 V N 1.158 120.886 119.914 -0.311 0.000 2.332 78 V HA -0.156 3.983 4.120 0.031 0.000 0.248 78 V C 2.322 178.233 176.094 -0.304 0.000 1.055 78 V CA 1.947 64.070 62.300 -0.297 0.000 1.038 78 V CB -1.168 30.426 31.823 -0.381 0.000 0.651 78 V HN 0.447 nan 8.190 nan 0.000 0.450 79 F N -0.983 118.739 119.950 -0.380 0.000 2.206 79 F HA -0.012 4.534 4.527 0.031 0.000 0.298 79 F C 2.258 177.902 175.800 -0.260 0.000 1.090 79 F CA 0.324 57.893 58.000 -0.717 0.000 1.323 79 F CB -0.899 37.543 39.000 -0.930 0.000 1.028 79 F HN 0.058 nan 8.300 nan 0.000 0.492 80 I N 0.311 120.892 120.570 0.018 0.000 2.226 80 I HA -0.234 3.955 4.170 0.031 0.000 0.245 80 I C 2.258 178.410 176.117 0.059 0.000 1.100 80 I CA 1.362 62.688 61.300 0.044 0.000 1.374 80 I CB -0.874 37.138 38.000 0.020 0.000 1.057 80 I HN 0.102 nan 8.210 nan 0.000 0.413 81 K N 0.501 120.927 120.400 0.043 0.000 2.057 81 K HA -0.194 4.144 4.320 0.031 0.000 0.206 81 K C 1.965 178.635 176.600 0.117 0.000 1.050 81 K CA 1.055 57.382 56.287 0.066 0.000 0.935 81 K CB -0.398 32.131 32.500 0.048 0.000 0.715 81 K HN 0.221 nan 8.250 nan 0.000 0.439 82 E N 1.216 121.522 120.200 0.176 0.000 2.110 82 E HA -0.105 4.264 4.350 0.031 0.000 0.193 82 E C 1.743 178.481 176.600 0.230 0.000 0.988 82 E CA 1.396 57.955 56.400 0.264 0.000 0.804 82 E CB -0.164 29.823 29.700 0.477 0.000 0.745 82 E HN 0.242 nan 8.360 nan 0.000 0.458 83 A N 0.235 123.190 122.820 0.225 0.000 1.898 83 A HA -0.123 4.216 4.320 0.031 0.000 0.216 83 A C 2.449 180.098 177.584 0.109 0.000 1.181 83 A CA 1.882 54.016 52.037 0.163 0.000 0.620 83 A CB -0.974 18.115 19.000 0.148 0.000 0.819 83 A HN 0.340 nan 8.150 nan 0.000 0.442 84 V N -1.877 118.096 119.914 0.098 0.000 2.626 84 V HA -0.144 3.995 4.120 0.031 0.000 0.252 84 V C 2.281 178.424 176.094 0.082 0.000 1.067 84 V CA 2.068 64.416 62.300 0.081 0.000 1.081 84 V CB -0.977 30.886 31.823 0.067 0.000 0.686 84 V HN 0.558 nan 8.190 nan 0.000 0.468 85 R N 0.141 120.695 120.500 0.090 0.000 2.066 85 R HA 0.011 4.370 4.340 0.031 0.000 0.232 85 R C 2.298 178.646 176.300 0.081 0.000 1.131 85 R CA 1.909 58.060 56.100 0.085 0.000 0.955 85 R CB -0.322 30.036 30.300 0.096 0.000 0.851 85 R HN 0.559 nan 8.270 nan 0.000 0.432 86 L N 0.322 121.597 121.223 0.086 0.000 2.141 86 L HA -0.138 4.221 4.340 0.031 0.000 0.209 86 L C 2.717 179.633 176.870 0.078 0.000 1.094 86 L CA 0.959 55.841 54.840 0.071 0.000 0.763 86 L CB -0.287 41.805 42.059 0.056 0.000 0.908 86 L HN 0.364 nan 8.230 nan 0.000 0.437 87 M N 0.089 119.740 119.600 0.085 0.000 2.099 87 M HA -0.242 4.257 4.480 0.031 0.000 0.262 87 M C 1.873 178.254 176.300 0.136 0.000 1.067 87 M CA 2.223 57.588 55.300 0.109 0.000 1.124 87 M CB -0.134 32.524 32.600 0.096 0.000 1.353 87 M HN 0.178 nan 8.290 nan 0.000 0.410 88 D N 0.229 120.688 120.400 0.098 0.000 2.104 88 D HA -0.285 4.374 4.640 0.031 0.000 0.194 88 D C 1.855 178.192 176.300 0.062 0.000 0.994 88 D CA 2.050 56.095 54.000 0.075 0.000 0.830 88 D CB -0.170 40.665 40.800 0.058 0.000 0.959 88 D HN 0.681 nan 8.370 nan 0.000 0.452 89 E N -0.380 119.858 120.200 0.063 0.000 2.338 89 E HA -0.110 4.259 4.350 0.031 0.000 0.197 89 E C 1.679 178.314 176.600 0.058 0.000 1.007 89 E CA 0.944 57.374 56.400 0.050 0.000 0.849 89 E CB -0.133 29.596 29.700 0.047 0.000 0.774 89 E HN 0.289 nan 8.360 nan 0.000 0.506 90 A N 0.897 123.776 122.820 0.098 0.000 2.169 90 A HA 0.314 4.653 4.320 0.031 0.000 0.212 90 A C 1.782 179.440 177.584 0.123 0.000 1.153 90 A CA 0.680 52.805 52.037 0.146 0.000 0.756 90 A CB -0.253 18.879 19.000 0.220 0.000 0.813 90 A HN 0.581 nan 8.150 nan 0.000 0.471 91 G N -2.398 106.427 108.800 0.042 0.000 2.141 91 G HA2 -0.197 3.782 3.960 0.031 0.000 0.195 91 G HA3 -0.197 3.782 3.960 0.031 0.000 0.195 91 G C -0.324 174.374 174.900 -0.336 0.000 1.012 91 G CA 0.072 45.083 45.100 -0.148 0.000 0.696 91 G HN 0.402 nan 8.290 nan 0.000 0.508 92 Y N 0.173 120.471 120.300 -0.003 0.000 2.570 92 Y HA 0.656 5.229 4.550 0.040 0.000 0.345 92 Y C 0.426 176.331 175.900 0.008 0.000 1.014 92 Y CA -0.557 57.541 58.100 -0.003 0.000 1.063 92 Y CB 1.596 40.060 38.460 0.006 0.000 1.272 92 Y HN 0.416 nan 8.280 nan 0.000 0.477 93 E N 0.757 121.064 120.200 0.178 0.000 2.410 93 E HA 0.574 4.943 4.350 0.031 0.000 0.269 93 E C -1.486 175.194 176.600 0.133 0.000 0.937 93 E CA -0.971 55.501 56.400 0.120 0.000 0.793 93 E CB 2.188 31.929 29.700 0.068 0.000 1.314 93 E HN 0.531 nan 8.360 nan 0.000 0.447 94 I N 2.120 122.750 120.570 0.099 0.000 2.452 94 I HA 0.121 4.310 4.170 0.031 0.000 0.287 94 I C 1.177 177.354 176.117 0.100 0.000 1.079 94 I CA 0.193 61.549 61.300 0.093 0.000 1.387 94 I CB 1.046 39.087 38.000 0.069 0.000 1.404 94 I HN 0.856 nan 8.210 nan 0.000 0.522 95 G N 6.314 115.189 108.800 0.124 0.000 2.499 95 G HA2 -0.065 3.914 3.960 0.031 0.000 0.213 95 G HA3 -0.065 3.914 3.960 0.031 0.000 0.213 95 G C 0.370 175.324 174.900 0.090 0.000 1.230 95 G CA 0.351 45.530 45.100 0.132 0.000 0.813 95 G HN 0.690 nan 8.290 nan 0.000 0.542 96 N N -1.637 117.110 118.700 0.078 0.000 2.823 96 N HA 0.408 5.167 4.740 0.031 0.000 0.251 96 N C -1.985 173.555 175.510 0.050 0.000 1.392 96 N CA -0.731 52.353 53.050 0.056 0.000 0.864 96 N CB 1.915 40.427 38.487 0.043 0.000 1.481 96 N HN 0.281 nan 8.380 nan 0.000 0.508 97 L N 0.241 121.489 121.223 0.042 0.000 2.410 97 L HA 0.550 4.909 4.340 0.031 0.000 0.270 97 L C -1.760 175.132 176.870 0.036 0.000 0.983 97 L CA -0.490 54.373 54.840 0.039 0.000 0.822 97 L CB 1.762 43.842 42.059 0.036 0.000 1.285 97 L HN 0.679 nan 8.230 nan 0.000 0.409 98 D N 4.214 124.638 120.400 0.040 0.000 2.542 98 D HA 0.621 5.280 4.640 0.031 0.000 0.252 98 D C -0.919 175.412 176.300 0.051 0.000 1.222 98 D CA 0.008 54.032 54.000 0.040 0.000 0.895 98 D CB 2.044 42.867 40.800 0.038 0.000 1.207 98 D HN 0.681 nan 8.370 nan 0.000 0.558 99 A N 2.737 125.583 122.820 0.044 0.000 2.312 99 A HA 0.725 5.064 4.320 0.031 0.000 0.326 99 A C -0.244 177.376 177.584 0.059 0.000 1.172 99 A CA -0.510 51.556 52.037 0.049 0.000 0.821 99 A CB 1.113 20.128 19.000 0.025 0.000 1.166 99 A HN 0.431 nan 8.150 nan 0.000 0.493 100 T N 2.629 117.238 114.554 0.091 0.000 2.815 100 T HA 0.466 4.835 4.350 0.031 0.000 0.289 100 T C -0.723 174.037 174.700 0.100 0.000 1.000 100 T CA -0.159 61.999 62.100 0.097 0.000 0.958 100 T CB 0.802 69.740 68.868 0.117 0.000 0.944 100 T HN 0.515 nan 8.240 nan 0.000 0.442 101 L N 4.644 125.904 121.223 0.061 0.000 2.289 101 L HA 0.636 4.995 4.340 0.031 0.000 0.285 101 L C -0.997 175.909 176.870 0.060 0.000 1.049 101 L CA -0.473 54.390 54.840 0.038 0.000 0.804 101 L CB 0.571 42.635 42.059 0.008 0.000 1.195 101 L HN 0.617 nan 8.230 nan 0.000 0.428 102 I N 6.420 127.029 120.570 0.066 0.000 2.355 102 I HA 0.448 4.636 4.170 0.031 0.000 0.288 102 I C -1.121 175.022 176.117 0.042 0.000 0.999 102 I CA -0.485 60.870 61.300 0.091 0.000 1.163 102 I CB 1.540 39.634 38.000 0.158 0.000 1.316 102 I HN 0.409 nan 8.210 nan 0.000 0.454 103 L N 6.075 127.323 121.223 0.041 0.000 2.614 103 L HA 0.298 4.657 4.340 0.031 0.000 0.264 103 L C 0.329 177.211 176.870 0.020 0.000 0.940 103 L CA -0.165 54.680 54.840 0.008 0.000 0.903 103 L CB 1.869 43.911 42.059 -0.028 0.000 1.306 103 L HN 0.523 nan 8.230 nan 0.000 0.410 104 Q N 3.076 122.894 119.800 0.030 0.000 2.079 104 Q HA 0.193 4.552 4.340 0.031 0.000 0.200 104 Q C -0.221 175.789 176.000 0.016 0.000 0.974 104 Q CA 1.782 57.612 55.803 0.045 0.000 0.840 104 Q CB 0.331 29.109 28.738 0.067 0.000 0.898 104 Q HN 0.631 nan 8.270 nan 0.000 0.430 105 R N -0.858 119.623 120.500 -0.033 0.000 2.663 105 R HA 0.368 4.727 4.340 0.031 0.000 0.267 105 R C -2.704 173.344 176.300 -0.421 0.000 1.038 105 R CA -1.798 54.244 56.100 -0.096 0.000 0.886 105 R CB 2.199 32.536 30.300 0.062 0.000 1.249 105 R HN 0.071 nan 8.270 nan 0.000 0.463 106 P HA 0.148 nan 4.420 nan 0.000 0.293 106 P C -1.167 176.084 177.300 -0.083 0.000 1.304 106 P CA -0.583 62.398 63.100 -0.199 0.000 0.767 106 P CB 0.712 32.328 31.700 -0.140 0.000 1.247 107 K N 0.301 120.699 120.400 -0.003 0.000 2.416 107 K HA 0.105 4.444 4.320 0.031 0.000 0.283 107 K C 0.960 177.607 176.600 0.077 0.000 1.037 107 K CA -0.246 56.058 56.287 0.028 0.000 0.995 107 K CB -0.081 32.438 32.500 0.032 0.000 0.938 107 K HN 0.194 nan 8.250 nan 0.000 0.475 108 I N 2.777 123.384 120.570 0.062 0.000 2.852 108 I HA -0.164 4.025 4.170 0.031 0.000 0.264 108 I C 2.008 178.187 176.117 0.104 0.000 1.179 108 I CA 0.852 62.213 61.300 0.101 0.000 1.480 108 I CB -1.006 37.019 38.000 0.040 0.000 1.111 108 I HN 0.744 nan 8.210 nan 0.000 0.441 109 S N 1.932 117.659 115.700 0.046 0.000 2.374 109 S HA -0.108 4.381 4.470 0.031 0.000 0.227 109 S C -0.184 174.400 174.600 -0.028 0.000 1.037 109 S CA 1.023 59.230 58.200 0.012 0.000 1.024 109 S CB -2.174 61.027 63.200 0.001 0.000 0.861 109 S HN 0.254 nan 8.310 nan 0.000 0.456 110 P HA -0.051 nan 4.420 nan 0.000 0.222 110 P C 0.859 177.965 177.300 -0.322 0.000 1.147 110 P CA 1.097 64.055 63.100 -0.238 0.000 0.790 110 P CB -0.180 31.299 31.700 -0.369 0.000 0.780 111 H N -1.954 117.111 119.070 -0.008 0.000 2.586 111 H HA 0.195 4.769 4.556 0.031 0.000 0.273 111 H C 1.768 177.091 175.328 -0.008 0.000 0.997 111 H CA 0.279 56.322 56.048 -0.009 0.000 1.177 111 H CB 0.362 30.117 29.762 -0.013 0.000 1.471 111 H HN 0.171 nan 8.280 nan 0.000 0.538 112 K N 1.339 121.782 120.400 0.072 0.000 2.032 112 K HA -0.142 4.197 4.320 0.031 0.000 0.209 112 K C 1.790 178.410 176.600 0.034 0.000 1.048 112 K CA 1.338 57.654 56.287 0.048 0.000 0.927 112 K CB 0.394 32.910 32.500 0.027 0.000 0.712 112 K HN 0.033 nan 8.250 nan 0.000 0.441 113 E N -0.027 120.185 120.200 0.021 0.000 2.106 113 E HA -0.112 4.257 4.350 0.031 0.000 0.192 113 E C 2.077 178.689 176.600 0.022 0.000 0.984 113 E CA 1.463 57.872 56.400 0.016 0.000 0.806 113 E CB -0.514 29.190 29.700 0.006 0.000 0.750 113 E HN 0.383 nan 8.360 nan 0.000 0.458 114 T N 1.693 116.267 114.554 0.032 0.000 2.720 114 T HA -0.115 4.254 4.350 0.031 0.000 0.268 114 T C 2.141 176.860 174.700 0.033 0.000 1.037 114 T CA 1.077 63.200 62.100 0.038 0.000 1.144 114 T CB -0.207 68.699 68.868 0.064 0.000 0.864 114 T HN 0.093 nan 8.240 nan 0.000 0.444 115 I N 0.448 121.041 120.570 0.038 0.000 2.202 115 I HA -0.100 4.089 4.170 0.031 0.000 0.242 115 I C 2.834 178.959 176.117 0.013 0.000 1.091 115 I CA 1.086 62.398 61.300 0.020 0.000 1.368 115 I CB -0.338 37.674 38.000 0.019 0.000 1.058 115 I HN 0.075 nan 8.210 nan 0.000 0.410 116 R N 0.761 121.271 120.500 0.017 0.000 2.091 116 R HA -0.169 4.190 4.340 0.031 0.000 0.238 116 R C 2.338 178.646 176.300 0.013 0.000 1.136 116 R CA 2.055 58.163 56.100 0.014 0.000 0.959 116 R CB -0.184 30.125 30.300 0.016 0.000 0.856 116 R HN 0.270 nan 8.270 nan 0.000 0.437 117 S N 0.764 116.472 115.700 0.013 0.000 2.368 117 S HA -0.129 4.360 4.470 0.031 0.000 0.225 117 S C 1.553 176.159 174.600 0.009 0.000 1.030 117 S CA 1.500 59.707 58.200 0.012 0.000 0.999 117 S CB -0.398 62.809 63.200 0.012 0.000 0.844 117 S HN 0.446 nan 8.310 nan 0.000 0.459 118 N N 1.302 120.006 118.700 0.007 0.000 2.142 118 N HA -0.032 4.727 4.740 0.031 0.000 0.186 118 N C 1.646 177.156 175.510 0.001 0.000 1.023 118 N CA 0.730 53.782 53.050 0.002 0.000 0.852 118 N CB -0.450 38.035 38.487 -0.002 0.000 0.998 118 N HN 0.229 nan 8.380 nan 0.000 0.424 119 L N 0.371 121.595 121.223 0.002 0.000 2.046 119 L HA -0.040 4.319 4.340 0.031 0.000 0.208 119 L C 2.040 178.916 176.870 0.010 0.000 1.077 119 L CA 1.643 56.485 54.840 0.003 0.000 0.747 119 L CB -1.047 41.013 42.059 0.003 0.000 0.896 119 L HN 0.097 nan 8.230 nan 0.000 0.432 120 S N -0.325 115.382 115.700 0.012 0.000 2.356 120 S HA -0.252 4.237 4.470 0.031 0.000 0.223 120 S C 1.930 176.539 174.600 0.016 0.000 1.032 120 S CA 1.639 59.849 58.200 0.016 0.000 1.005 120 S CB -0.410 62.800 63.200 0.016 0.000 0.867 120 S HN 0.520 nan 8.310 nan 0.000 0.449 121 K N 1.211 121.618 120.400 0.012 0.000 2.063 121 K HA -0.093 4.246 4.320 0.031 0.000 0.208 121 K C 1.962 178.569 176.600 0.011 0.000 1.048 121 K CA 1.271 57.564 56.287 0.011 0.000 0.928 121 K CB -0.296 32.208 32.500 0.007 0.000 0.713 121 K HN 0.309 nan 8.250 nan 0.000 0.442 122 L N 0.843 122.071 121.223 0.009 0.000 2.156 122 L HA -0.103 4.255 4.340 0.031 0.000 0.208 122 L C 2.321 179.202 176.870 0.019 0.000 1.095 122 L CA 0.638 55.483 54.840 0.009 0.000 0.770 122 L CB -0.193 41.866 42.059 0.001 0.000 0.914 122 L HN 0.187 nan 8.230 nan 0.000 0.439 123 L N -0.342 120.894 121.223 0.022 0.000 2.313 123 L HA 0.065 4.424 4.340 0.031 0.000 0.214 123 L C 1.375 178.265 176.870 0.033 0.000 1.119 123 L CA 0.646 55.504 54.840 0.031 0.000 0.809 123 L CB -0.585 41.493 42.059 0.031 0.000 0.933 123 L HN 0.484 nan 8.230 nan 0.000 0.449 124 G N 0.431 109.248 108.800 0.028 0.000 2.225 124 G HA2 -0.158 3.821 3.960 0.031 0.000 0.264 124 G HA3 -0.158 3.821 3.960 0.031 0.000 0.264 124 G C 0.055 174.973 174.900 0.029 0.000 1.060 124 G CA 0.184 45.301 45.100 0.028 0.000 0.833 124 G HN 0.550 nan 8.290 nan 0.000 0.498 125 A N -0.907 121.930 122.820 0.029 0.000 2.386 125 A HA 0.795 5.134 4.320 0.031 0.000 0.308 125 A C -0.222 177.378 177.584 0.026 0.000 1.128 125 A CA 0.021 52.077 52.037 0.031 0.000 0.789 125 A CB 1.247 20.268 19.000 0.035 0.000 1.325 125 A HN 0.486 nan 8.150 nan 0.000 0.437 126 D N 0.265 120.681 120.400 0.027 0.000 2.350 126 D HA 0.427 5.086 4.640 0.031 0.000 0.249 126 D C -1.707 174.607 176.300 0.022 0.000 1.119 126 D CA -1.305 52.708 54.000 0.023 0.000 0.886 126 D CB 1.164 41.978 40.800 0.023 0.000 1.195 126 D HN 0.126 nan 8.370 nan 0.000 0.437 127 P HA -0.139 nan 4.420 nan 0.000 0.221 127 P C 0.891 178.202 177.300 0.018 0.000 1.145 127 P CA 0.885 63.996 63.100 0.018 0.000 0.795 127 P CB 0.028 31.737 31.700 0.015 0.000 0.775 128 S N -1.308 114.403 115.700 0.019 0.000 2.555 128 S HA -0.044 4.445 4.470 0.031 0.000 0.230 128 S C 1.492 176.106 174.600 0.023 0.000 0.978 128 S CA 0.885 59.097 58.200 0.019 0.000 0.934 128 S CB -1.226 61.984 63.200 0.018 0.000 0.766 128 S HN 0.183 nan 8.310 nan 0.000 0.533 129 V N -2.132 117.797 119.914 0.026 0.000 3.477 129 V HA 0.549 4.688 4.120 0.031 0.000 0.297 129 V C -0.045 176.068 176.094 0.031 0.000 1.433 129 V CA -0.404 61.915 62.300 0.031 0.000 1.052 129 V CB 0.279 32.126 31.823 0.039 0.000 0.895 129 V HN 0.255 nan 8.190 nan 0.000 0.438 130 V N 3.243 123.173 119.914 0.027 0.000 2.334 130 V HA 0.500 4.639 4.120 0.031 0.000 0.281 130 V C -0.386 175.722 176.094 0.022 0.000 1.016 130 V CA -0.299 62.016 62.300 0.026 0.000 0.832 130 V CB 1.023 32.860 31.823 0.023 0.000 0.999 130 V HN 0.636 nan 8.190 nan 0.000 0.439 131 N N 4.732 123.446 118.700 0.023 0.000 2.240 131 N HA 0.667 5.426 4.740 0.031 0.000 0.302 131 N C -1.793 173.731 175.510 0.023 0.000 1.106 131 N CA -0.546 52.517 53.050 0.022 0.000 0.778 131 N CB 2.828 41.328 38.487 0.021 0.000 1.431 131 N HN 0.662 nan 8.380 nan 0.000 0.479 132 L N 1.976 123.212 121.223 0.021 0.000 2.455 132 L HA 0.568 4.926 4.340 0.031 0.000 0.264 132 L C -1.360 175.524 176.870 0.023 0.000 0.968 132 L CA -0.636 54.217 54.840 0.022 0.000 0.827 132 L CB 1.852 43.921 42.059 0.017 0.000 1.317 132 L HN 0.702 nan 8.230 nan 0.000 0.407 133 K N 3.768 124.185 120.400 0.028 0.000 2.433 133 K HA 0.964 5.303 4.320 0.031 0.000 0.252 133 K C -1.646 174.972 176.600 0.031 0.000 1.015 133 K CA -0.786 55.517 56.287 0.027 0.000 0.860 133 K CB 2.526 35.042 32.500 0.026 0.000 1.359 133 K HN 0.638 nan 8.250 nan 0.000 0.452 134 A N 0.992 123.830 122.820 0.030 0.000 2.454 134 A HA 0.727 5.066 4.320 0.031 0.000 0.302 134 A C -1.537 176.069 177.584 0.036 0.000 1.079 134 A CA -0.718 51.338 52.037 0.033 0.000 0.731 134 A CB 1.874 20.889 19.000 0.024 0.000 1.299 134 A HN 0.624 nan 8.150 nan 0.000 0.413 135 K N 0.178 120.606 120.400 0.048 0.000 2.498 135 K HA 0.612 4.950 4.320 0.031 0.000 0.254 135 K C 0.150 176.790 176.600 0.067 0.000 0.933 135 K CA 0.030 56.349 56.287 0.053 0.000 0.806 135 K CB 1.795 34.333 32.500 0.063 0.000 1.301 135 K HN 0.970 nan 8.250 nan 0.000 0.432 136 T N -0.913 113.677 114.554 0.060 0.000 2.732 136 T HA 0.175 4.544 4.350 0.031 0.000 0.287 136 T C 0.457 175.237 174.700 0.133 0.000 0.993 136 T CA -0.012 62.137 62.100 0.081 0.000 0.966 136 T CB 0.513 69.416 68.868 0.057 0.000 1.047 136 T HN 0.638 nan 8.240 nan 0.000 0.527 137 H N -0.128 118.960 119.070 0.030 0.000 2.549 137 H HA 0.164 4.737 4.556 0.029 0.000 0.253 137 H C -0.062 175.283 175.328 0.028 0.000 1.170 137 H CA -0.101 55.968 56.048 0.033 0.000 0.943 137 H CB -0.121 29.666 29.762 0.042 0.000 1.849 137 H HN 0.825 nan 8.280 nan 0.000 0.603 138 E N 1.277 121.499 120.200 0.037 0.000 2.440 138 E HA -0.261 4.108 4.350 0.031 0.000 0.246 138 E C 0.315 176.937 176.600 0.037 0.000 1.165 138 E CA 0.880 57.284 56.400 0.006 0.000 0.726 138 E CB -1.157 28.512 29.700 -0.052 0.000 1.271 138 E HN 0.697 nan 8.360 nan 0.000 0.397 139 K N -2.976 117.470 120.400 0.078 0.000 3.349 139 K HA -0.258 4.081 4.320 0.031 0.000 0.310 139 K C 0.380 177.034 176.600 0.090 0.000 1.267 139 K CA 1.314 57.647 56.287 0.077 0.000 0.920 139 K CB -1.588 30.942 32.500 0.049 0.000 1.240 139 K HN 0.346 nan 8.250 nan 0.000 0.453 140 V N -2.311 117.684 119.914 0.136 0.000 2.769 140 V HA 0.641 4.780 4.120 0.031 0.000 0.312 140 V C 0.446 176.681 176.094 0.235 0.000 1.058 140 V CA -0.795 61.591 62.300 0.144 0.000 0.952 140 V CB 1.898 33.775 31.823 0.090 0.000 1.019 140 V HN 0.288 nan 8.190 nan 0.000 0.445 141 D N 1.977 122.460 120.400 0.139 0.000 4.556 141 D HA -0.248 4.411 4.640 0.031 0.000 0.303 141 D C 1.415 177.734 176.300 0.032 0.000 2.368 141 D CA 1.283 55.334 54.000 0.085 0.000 1.145 141 D CB -0.664 40.201 40.800 0.108 0.000 1.097 141 D HN 1.283 nan 8.370 nan 0.000 1.280 142 S N -0.717 114.974 115.700 -0.014 0.000 2.382 142 S HA -0.148 4.341 4.470 0.031 0.000 0.228 142 S C 2.210 176.782 174.600 -0.046 0.000 1.027 142 S CA 1.580 59.767 58.200 -0.021 0.000 0.991 142 S CB -0.268 62.919 63.200 -0.022 0.000 0.823 142 S HN 0.480 nan 8.310 nan 0.000 0.469 143 L N 1.331 122.465 121.223 -0.148 0.000 2.027 143 L HA 0.086 4.445 4.340 0.031 0.000 0.206 143 L C 3.071 179.925 176.870 -0.028 0.000 1.074 143 L CA 1.221 55.958 54.840 -0.172 0.000 0.745 143 L CB -1.113 40.666 42.059 -0.467 0.000 0.898 143 L HN 0.531 nan 8.230 nan 0.000 0.433 144 G N -0.568 108.269 108.800 0.061 0.000 2.432 144 G HA2 -0.218 3.761 3.960 0.031 0.000 0.219 144 G HA3 -0.218 3.761 3.960 0.031 0.000 0.219 144 G C 1.293 176.246 174.900 0.088 0.000 1.135 144 G CA 0.390 45.581 45.100 0.151 0.000 0.767 144 G HN 0.414 nan 8.290 nan 0.000 0.550 145 E N -0.088 120.149 120.200 0.063 0.000 2.494 145 E HA 0.080 4.449 4.350 0.031 0.000 0.193 145 E C 0.830 177.462 176.600 0.054 0.000 1.074 145 E CA -0.330 56.101 56.400 0.053 0.000 0.867 145 E CB -0.148 29.577 29.700 0.042 0.000 0.924 145 E HN 0.492 nan 8.360 nan 0.000 0.502 146 N N 0.778 119.512 118.700 0.056 0.000 2.725 146 N HA -0.254 4.505 4.740 0.031 0.000 0.249 146 N C 0.291 175.838 175.510 0.062 0.000 1.103 146 N CA 0.112 53.206 53.050 0.073 0.000 0.707 146 N CB -0.315 38.244 38.487 0.120 0.000 1.043 146 N HN 0.215 nan 8.380 nan 0.000 0.553 147 R N -0.178 120.342 120.500 0.034 0.000 2.334 147 R HA 0.093 4.452 4.340 0.031 0.000 0.216 147 R C 0.242 176.549 176.300 0.012 0.000 0.905 147 R CA 0.842 56.957 56.100 0.025 0.000 1.064 147 R CB 0.612 30.923 30.300 0.017 0.000 1.046 147 R HN 0.359 nan 8.270 nan 0.000 0.508 148 S N -0.758 114.945 115.700 0.004 0.000 2.611 148 S HA 0.474 4.963 4.470 0.031 0.000 0.268 148 S C -1.123 173.467 174.600 -0.016 0.000 1.156 148 S CA -0.984 57.212 58.200 -0.008 0.000 0.817 148 S CB 1.784 64.968 63.200 -0.027 0.000 1.122 148 S HN 0.102 nan 8.310 nan 0.000 0.466 149 I N 0.563 121.117 120.570 -0.026 0.000 2.619 149 I HA 0.800 4.988 4.170 0.031 0.000 0.292 149 I C -0.896 175.160 176.117 -0.101 0.000 1.100 149 I CA -0.779 60.495 61.300 -0.043 0.000 1.043 149 I CB 1.753 39.738 38.000 -0.026 0.000 1.239 149 I HN 1.200 nan 8.210 nan 0.000 0.420 150 A N 5.422 128.177 122.820 -0.109 0.000 2.423 150 A HA 0.995 5.334 4.320 0.031 0.000 0.304 150 A C -1.423 176.053 177.584 -0.181 0.000 1.104 150 A CA -0.430 51.474 52.037 -0.221 0.000 0.757 150 A CB 1.845 20.796 19.000 -0.082 0.000 1.313 150 A HN 0.981 nan 8.150 nan 0.000 0.423 151 A N 1.045 123.663 122.820 -0.337 0.000 2.455 151 A HA 0.720 5.059 4.320 0.031 0.000 0.300 151 A C -1.099 176.332 177.584 -0.256 0.000 1.040 151 A CA -0.517 51.407 52.037 -0.188 0.000 0.697 151 A CB 0.946 19.843 19.000 -0.172 0.000 1.265 151 A HN 0.858 nan 8.150 nan 0.000 0.407 152 H N 0.667 119.753 119.070 0.027 0.000 2.492 152 H HA 0.622 5.194 4.556 0.027 0.000 0.345 152 H C -0.758 174.566 175.328 -0.006 0.000 1.136 152 H CA -0.026 56.057 56.048 0.058 0.000 1.202 152 H CB 2.220 32.096 29.762 0.190 0.000 1.524 152 H HN 0.592 nan 8.280 nan 0.000 0.506 153 T N 2.709 117.287 114.554 0.039 0.000 2.879 153 T HA 0.256 4.624 4.350 0.031 0.000 0.290 153 T C -0.120 174.623 174.700 0.071 0.000 0.993 153 T CA -0.785 61.338 62.100 0.038 0.000 0.975 153 T CB 1.251 70.111 68.868 -0.013 0.000 0.981 153 T HN 0.455 nan 8.240 nan 0.000 0.439 154 V N 2.726 122.711 119.914 0.118 0.000 2.427 154 V HA 0.804 4.943 4.120 0.031 0.000 0.286 154 V C -0.297 175.840 176.094 0.072 0.000 1.034 154 V CA -0.756 61.617 62.300 0.121 0.000 0.893 154 V CB 1.168 33.066 31.823 0.124 0.000 0.982 154 V HN 0.918 nan 8.190 nan 0.000 0.452 155 I N 4.659 125.267 120.570 0.064 0.000 2.608 155 I HA 0.606 4.795 4.170 0.031 0.000 0.295 155 I C -1.467 174.683 176.117 0.054 0.000 1.049 155 I CA -1.225 60.106 61.300 0.052 0.000 1.063 155 I CB 2.147 40.172 38.000 0.041 0.000 1.248 155 I HN 0.748 nan 8.210 nan 0.000 0.424 156 L N 7.948 129.209 121.223 0.064 0.000 2.316 156 L HA 0.531 4.890 4.340 0.031 0.000 0.280 156 L C -1.256 175.694 176.870 0.133 0.000 1.006 156 L CA -0.224 54.671 54.840 0.091 0.000 0.836 156 L CB 1.192 43.296 42.059 0.075 0.000 1.221 156 L HN 0.440 nan 8.230 nan 0.000 0.418 157 L N 5.175 126.477 121.223 0.132 0.000 2.334 157 L HA 0.497 4.856 4.340 0.031 0.000 0.277 157 L C -0.106 176.938 176.870 0.291 0.000 1.075 157 L CA -0.324 54.609 54.840 0.155 0.000 0.804 157 L CB 1.423 43.488 42.059 0.010 0.000 1.174 157 L HN 0.607 nan 8.230 nan 0.000 0.438 158 M N 2.306 122.076 119.600 0.283 0.000 2.364 158 M HA 0.312 4.811 4.480 0.031 0.000 0.334 158 M C -0.357 176.009 176.300 0.111 0.000 1.107 158 M CA -0.834 54.558 55.300 0.153 0.000 0.988 158 M CB 2.134 34.787 32.600 0.088 0.000 1.673 158 M HN 0.302 nan 8.290 nan 0.000 0.441 159 K N 3.128 123.435 120.400 -0.154 0.000 2.451 159 K HA 0.083 4.422 4.320 0.031 0.000 0.280 159 K C -0.364 176.069 176.600 -0.279 0.000 1.020 159 K CA 0.538 56.532 56.287 -0.489 0.000 1.008 159 K CB 0.496 32.714 32.500 -0.472 0.000 0.917 159 K HN 0.415 nan 8.250 nan 0.000 0.478 160 K N 0.000 120.245 120.400 -0.258 0.000 2.780 160 K HA 0.000 4.339 4.320 0.031 0.000 0.191 160 K CA 0.000 56.204 56.287 -0.139 0.000 0.838 160 K CB 0.000 32.435 32.500 -0.109 0.000 1.064 160 K HN 0.000 nan 8.250 nan 0.000 0.543