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 1h47_1_A 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 0.000 176.653 176.600 0.088 0.000 1.382 0 E CA 0.000 56.438 56.400 0.064 0.000 0.976 0 E CB 0.000 nan 29.700 nan 0.000 0.812 1 M N 1.846 121.494 119.600 0.079 0.000 2.572 1 M HA 0.764 5.182 4.480 -0.103 0.000 0.299 1 M C -0.621 175.718 176.300 0.064 0.000 1.205 1 M CA -1.046 54.301 55.300 0.079 0.000 0.876 1 M CB 2.591 35.227 32.600 0.059 0.000 1.728 1 M HN 0.488 nan 8.290 nan 0.000 0.458 2 R N 1.733 122.259 120.500 0.044 0.000 2.621 2 R HA 0.654 4.933 4.340 -0.103 0.000 0.284 2 R C -1.566 174.727 176.300 -0.011 0.000 0.998 2 R CA -0.725 55.380 56.100 0.007 0.000 0.895 2 R CB 2.978 33.251 30.300 -0.044 0.000 1.195 2 R HN 0.768 nan 8.270 nan 0.000 0.450 3 I N 0.542 121.110 120.570 -0.003 0.000 2.525 3 I HA 0.674 4.782 4.170 -0.103 0.000 0.301 3 I C -0.258 175.866 176.117 0.011 0.000 0.992 3 I CA -0.215 61.091 61.300 0.010 0.000 1.162 3 I CB 1.897 39.909 38.000 0.021 0.000 1.332 3 I HN 0.749 nan 8.210 nan 0.000 0.458 4 G N 4.687 113.505 108.800 0.029 0.000 2.672 4 G HA2 0.395 4.293 3.960 -0.103 0.000 0.292 4 G HA3 0.395 4.293 3.960 -0.103 0.000 0.292 4 G C -2.099 172.864 174.900 0.106 0.000 1.375 4 G CA -0.337 44.794 45.100 0.051 0.000 0.890 4 G HN 0.700 nan 8.290 nan 0.000 0.476 5 H N -0.701 118.379 119.070 0.017 0.000 2.771 5 H HA 0.679 5.174 4.556 -0.101 0.000 0.361 5 H C -0.812 174.549 175.328 0.054 0.000 1.108 5 H CA -0.249 55.819 56.048 0.034 0.000 1.201 5 H CB 2.005 31.784 29.762 0.027 0.000 1.681 5 H HN 0.918 nan 8.280 nan 0.000 0.534 6 G N 2.708 111.145 108.800 -0.604 0.000 2.574 6 G HA2 0.502 4.400 3.960 -0.103 0.000 0.299 6 G HA3 0.502 4.400 3.960 -0.103 0.000 0.299 6 G C -2.262 172.410 174.900 -0.380 0.000 1.298 6 G CA -0.634 44.237 45.100 -0.382 0.000 0.952 6 G HN 0.395 nan 8.290 nan 0.000 0.477 7 F N 0.771 120.579 119.950 -0.237 0.000 2.596 7 F HA 0.666 5.132 4.527 -0.102 0.000 0.311 7 F C -1.791 173.994 175.800 -0.026 0.000 1.116 7 F CA -0.852 57.090 58.000 -0.096 0.000 0.957 7 F CB 2.688 41.701 39.000 0.021 0.000 1.250 7 F HN 0.528 nan 8.300 nan 0.000 0.444 8 D N 3.089 123.002 120.400 -0.812 0.000 2.602 8 D HA 0.742 5.321 4.640 -0.103 0.000 0.236 8 D C -1.849 173.997 176.300 -0.756 0.000 1.209 8 D CA -0.213 53.431 54.000 -0.593 0.000 0.831 8 D CB 2.868 43.547 40.800 -0.202 0.000 1.478 8 D HN 0.380 nan 8.370 nan 0.000 0.438 9 V N 2.656 122.241 119.914 -0.549 0.000 2.760 9 V HA 0.446 4.504 4.120 -0.103 0.000 0.309 9 V C -0.961 174.811 176.094 -0.536 0.000 1.077 9 V CA -0.727 61.331 62.300 -0.403 0.000 0.910 9 V CB 2.145 33.792 31.823 -0.293 0.000 1.008 9 V HN 0.597 nan 8.190 nan 0.000 0.424 10 H N 2.197 121.167 119.070 -0.167 0.000 2.600 10 H HA 0.707 5.201 4.556 -0.103 0.000 0.357 10 H C -0.075 175.124 175.328 -0.215 0.000 1.106 10 H CA -0.310 55.642 56.048 -0.159 0.000 1.193 10 H CB 2.361 32.038 29.762 -0.142 0.000 1.594 10 H HN 0.812 nan 8.280 nan 0.000 0.526 11 A N 3.478 126.273 122.820 -0.042 0.000 2.328 11 A HA 0.389 4.648 4.320 -0.103 0.000 0.284 11 A C -0.427 177.160 177.584 0.006 0.000 1.160 11 A CA -0.419 51.579 52.037 -0.064 0.000 0.818 11 A CB -0.136 18.850 19.000 -0.023 0.000 1.087 11 A HN 0.420 nan 8.150 nan 0.000 0.504 12 F N 1.270 121.286 119.950 0.110 0.000 2.545 12 F HA 0.449 4.911 4.527 -0.108 0.000 0.348 12 F C 1.297 177.141 175.800 0.073 0.000 1.163 12 F CA 1.176 59.239 58.000 0.106 0.000 1.331 12 F CB 0.700 39.783 39.000 0.138 0.000 1.138 12 F HN 0.816 nan 8.300 nan 0.000 0.602 13 G N -0.134 108.841 108.800 0.292 0.000 2.442 13 G HA2 0.558 4.457 3.960 -0.103 0.000 0.296 13 G HA3 0.558 4.457 3.960 -0.103 0.000 0.296 13 G C -0.503 174.460 174.900 0.105 0.000 1.564 13 G CA 0.188 45.379 45.100 0.151 0.000 0.828 13 G HN 1.230 nan 8.290 nan 0.000 0.571 14 G N -0.524 108.310 108.800 0.057 0.000 2.575 14 G HA2 0.468 4.367 3.960 -0.103 0.000 0.267 14 G HA3 0.468 4.367 3.960 -0.103 0.000 0.267 14 G C 0.218 175.125 174.900 0.012 0.000 1.264 14 G CA 1.209 46.328 45.100 0.031 0.000 0.935 14 G HN 2.290 nan 8.290 nan 0.000 0.568 15 E N -0.882 119.320 120.200 0.004 0.000 2.281 15 E HA 0.805 5.093 4.350 -0.103 0.000 0.262 15 E C 0.827 177.431 176.600 0.006 0.000 0.933 15 E CA 0.331 56.720 56.400 -0.018 0.000 0.809 15 E CB 1.009 30.693 29.700 -0.026 0.000 1.242 15 E HN 2.164 nan 8.360 nan 0.000 0.418 16 G N 0.528 109.326 108.800 -0.004 0.000 2.621 16 G HA2 0.554 4.452 3.960 -0.103 0.000 0.271 16 G HA3 0.554 4.452 3.960 -0.103 0.000 0.271 16 G C -1.773 173.140 174.900 0.021 0.000 1.236 16 G CA -0.243 44.877 45.100 0.033 0.000 0.958 16 G HN 0.605 nan 8.290 nan 0.000 0.512 17 P HA 0.361 nan 4.420 nan 0.000 0.278 17 P C -0.055 177.275 177.300 0.051 0.000 1.266 17 P CA -0.435 62.690 63.100 0.041 0.000 0.807 17 P CB 1.234 32.946 31.700 0.020 0.000 1.094 18 I N -1.862 118.747 120.570 0.064 0.000 2.664 18 I HA 0.531 4.639 4.170 -0.103 0.000 0.308 18 I C -0.309 175.799 176.117 -0.016 0.000 0.984 18 I CA -1.148 60.181 61.300 0.049 0.000 1.213 18 I CB 0.955 39.023 38.000 0.112 0.000 1.379 18 I HN 0.095 nan 8.210 nan 0.000 0.501 19 I N 5.638 126.182 120.570 -0.044 0.000 2.389 19 I HA 0.444 4.553 4.170 -0.103 0.000 0.288 19 I C -0.699 175.368 176.117 -0.083 0.000 0.999 19 I CA -0.572 60.692 61.300 -0.059 0.000 1.129 19 I CB 1.572 39.536 38.000 -0.060 0.000 1.288 19 I HN 0.413 nan 8.210 nan 0.000 0.444 20 I N 4.374 124.905 120.570 -0.064 0.000 2.533 20 I HA 0.315 4.423 4.170 -0.103 0.000 0.290 20 I C 0.950 177.059 176.117 -0.014 0.000 1.056 20 I CA -0.517 60.745 61.300 -0.063 0.000 1.057 20 I CB 1.371 39.328 38.000 -0.071 0.000 1.240 20 I HN 0.865 nan 8.210 nan 0.000 0.423 21 G N 4.364 113.157 108.800 -0.011 0.000 2.379 21 G HA2 -0.107 3.792 3.960 -0.103 0.000 0.297 21 G HA3 -0.107 3.792 3.960 -0.103 0.000 0.297 21 G C 1.116 176.102 174.900 0.143 0.000 1.004 21 G CA 1.054 46.179 45.100 0.042 0.000 0.921 21 G HN 1.763 nan 8.290 nan 0.000 0.511 22 G N -3.261 105.603 108.800 0.107 0.000 2.212 22 G HA2 -0.113 3.786 3.960 -0.103 0.000 0.266 22 G HA3 -0.113 3.786 3.960 -0.103 0.000 0.266 22 G C 0.486 175.532 174.900 0.243 0.000 0.978 22 G CA 0.707 45.900 45.100 0.154 0.000 0.632 22 G HN 1.693 nan 8.290 nan 0.000 0.537 23 V N 1.480 121.519 119.914 0.209 0.000 2.439 23 V HA 0.478 4.537 4.120 -0.103 0.000 0.282 23 V C 0.938 177.061 176.094 0.049 0.000 1.039 23 V CA -0.785 61.622 62.300 0.179 0.000 0.913 23 V CB 1.505 33.402 31.823 0.123 0.000 0.983 23 V HN 0.346 nan 8.190 nan 0.000 0.460 24 R N 4.532 125.063 120.500 0.053 0.000 2.296 24 R HA 0.496 4.774 4.340 -0.103 0.000 0.323 24 R C -0.853 175.408 176.300 -0.066 0.000 1.067 24 R CA -0.078 56.022 56.100 -0.001 0.000 0.946 24 R CB 0.488 30.803 30.300 0.025 0.000 0.991 24 R HN 0.590 nan 8.270 nan 0.000 0.448 25 I N 5.629 126.114 120.570 -0.142 0.000 2.378 25 I HA 0.266 4.375 4.170 -0.103 0.000 0.291 25 I C -2.094 173.980 176.117 -0.072 0.000 0.992 25 I CA -2.739 58.393 61.300 -0.280 0.000 1.154 25 I CB 2.016 39.740 38.000 -0.460 0.000 1.315 25 I HN 0.273 nan 8.210 nan 0.000 0.448 26 P HA 0.035 nan 4.420 nan 0.000 0.263 26 P C -1.402 175.986 177.300 0.146 0.000 1.195 26 P CA 0.472 63.611 63.100 0.064 0.000 0.762 26 P CB 0.156 31.901 31.700 0.076 0.000 0.799 27 Y N 1.834 122.107 120.300 -0.046 0.000 2.624 27 Y HA 0.153 4.644 4.550 -0.098 0.000 0.334 27 Y C 0.903 176.752 175.900 -0.085 0.000 1.155 27 Y CA -0.948 57.110 58.100 -0.070 0.000 1.046 27 Y CB 1.477 39.888 38.460 -0.082 0.000 1.316 27 Y HN 0.251 nan 8.280 nan 0.000 0.457 28 E N 1.640 121.363 120.200 -0.796 0.000 2.274 28 E HA -0.013 4.275 4.350 -0.103 0.000 0.194 28 E C -0.578 175.754 176.600 -0.447 0.000 0.996 28 E CA 0.989 57.050 56.400 -0.565 0.000 0.840 28 E CB -0.003 29.341 29.700 -0.594 0.000 0.772 28 E HN 0.591 nan 8.360 nan 0.000 0.491 29 K N -0.499 119.592 120.400 -0.515 0.000 2.433 29 K HA 0.671 4.929 4.320 -0.103 0.000 0.252 29 K C 0.328 176.951 176.600 0.039 0.000 1.015 29 K CA -0.731 55.431 56.287 -0.209 0.000 0.860 29 K CB 1.635 33.986 32.500 -0.248 0.000 1.359 29 K HN -0.038 nan 8.250 nan 0.000 0.452 30 G N 0.338 109.206 108.800 0.113 0.000 2.568 30 G HA2 0.584 4.483 3.960 -0.103 0.000 0.293 30 G HA3 0.584 4.483 3.960 -0.103 0.000 0.293 30 G C -1.033 174.050 174.900 0.305 0.000 1.347 30 G CA -1.022 44.184 45.100 0.177 0.000 1.039 30 G HN 0.344 nan 8.290 nan 0.000 0.523 31 L N 0.604 121.936 121.223 0.180 0.000 2.316 31 L HA 0.352 4.630 4.340 -0.103 0.000 0.280 31 L C -0.120 176.771 176.870 0.035 0.000 1.006 31 L CA -0.516 54.392 54.840 0.115 0.000 0.836 31 L CB 1.614 43.675 42.059 0.004 0.000 1.221 31 L HN 0.229 nan 8.230 nan 0.000 0.418 32 L N 3.926 125.194 121.223 0.075 0.000 2.455 32 L HA 0.523 4.801 4.340 -0.103 0.000 0.272 32 L C 0.341 177.249 176.870 0.064 0.000 1.174 32 L CA 0.111 54.988 54.840 0.063 0.000 0.869 32 L CB 0.727 42.836 42.059 0.083 0.000 1.130 32 L HN 0.766 nan 8.230 nan 0.000 0.474 33 A N 0.516 123.353 122.820 0.028 0.000 2.594 33 A HA 0.500 4.758 4.320 -0.103 0.000 0.296 33 A C 0.521 178.136 177.584 0.051 0.000 1.056 33 A CA 0.068 52.140 52.037 0.059 0.000 0.693 33 A CB 0.333 19.274 19.000 -0.099 0.000 1.278 33 A HN 0.901 nan 8.150 nan 0.000 0.408 34 H N 0.249 119.367 119.070 0.080 0.000 2.400 34 H HA 0.004 4.498 4.556 -0.103 0.000 0.295 34 H C 1.522 176.881 175.328 0.051 0.000 1.118 34 H CA 3.387 59.473 56.048 0.063 0.000 1.256 34 H CB -0.468 29.337 29.762 0.073 0.000 1.365 34 H HN 1.691 nan 8.280 nan 0.000 0.502 35 S N -0.302 115.432 115.700 0.057 0.000 2.618 35 S HA 0.294 4.702 4.470 -0.103 0.000 0.284 35 S C 0.922 175.512 174.600 -0.017 0.000 1.102 35 S CA 0.070 58.298 58.200 0.045 0.000 0.984 35 S CB 1.093 64.368 63.200 0.125 0.000 1.280 35 S HN 0.620 nan 8.310 nan 0.000 0.525 36 D N -0.992 119.388 120.400 -0.034 0.000 2.349 36 D HA 0.188 4.766 4.640 -0.103 0.000 0.224 36 D C 1.308 177.469 176.300 -0.231 0.000 1.029 36 D CA 0.696 54.637 54.000 -0.100 0.000 0.879 36 D CB -0.865 39.890 40.800 -0.075 0.000 0.906 36 D HN 1.231 nan 8.370 nan 0.000 0.528 37 G N 0.679 109.223 108.800 -0.427 0.000 2.143 37 G HA2 -0.285 3.614 3.960 -0.103 0.000 0.248 37 G HA3 -0.285 3.614 3.960 -0.103 0.000 0.248 37 G C -0.131 174.366 174.900 -0.671 0.000 0.991 37 G CA 0.118 44.688 45.100 -0.884 0.000 0.689 37 G HN 0.503 nan 8.290 nan 0.000 0.522 38 D N 1.139 121.154 120.400 -0.641 0.000 2.441 38 D HA 0.297 4.875 4.640 -0.103 0.000 0.243 38 D C 2.110 178.070 176.300 -0.567 0.000 1.257 38 D CA 0.439 54.147 54.000 -0.487 0.000 1.027 38 D CB 0.434 41.029 40.800 -0.341 0.000 1.084 38 D HN 0.489 nan 8.370 nan 0.000 0.514 39 V N 2.676 122.428 119.914 -0.270 0.000 2.392 39 V HA -0.214 3.845 4.120 -0.103 0.000 0.249 39 V C 2.294 178.322 176.094 -0.110 0.000 1.059 39 V CA 1.627 63.858 62.300 -0.114 0.000 1.051 39 V CB -1.125 30.657 31.823 -0.068 0.000 0.658 39 V HN 0.431 nan 8.190 nan 0.000 0.455 40 A N 0.979 123.734 122.820 -0.108 0.000 1.873 40 A HA -0.004 4.254 4.320 -0.103 0.000 0.215 40 A C 2.260 179.824 177.584 -0.033 0.000 1.186 40 A CA 2.058 54.058 52.037 -0.061 0.000 0.616 40 A CB -0.660 18.310 19.000 -0.049 0.000 0.823 40 A HN 0.551 nan 8.150 nan 0.000 0.442 41 L N -1.408 119.790 121.223 -0.042 0.000 2.141 41 L HA -0.168 4.110 4.340 -0.103 0.000 0.209 41 L C 2.487 179.434 176.870 0.128 0.000 1.094 41 L CA 1.294 56.148 54.840 0.023 0.000 0.763 41 L CB -0.842 41.228 42.059 0.018 0.000 0.908 41 L HN 0.554 nan 8.230 nan 0.000 0.437 42 H N -0.345 118.721 119.070 -0.007 0.000 2.326 42 H HA -0.091 4.405 4.556 -0.099 0.000 0.301 42 H C 2.376 177.692 175.328 -0.020 0.000 1.081 42 H CA 0.785 56.836 56.048 0.004 0.000 1.334 42 H CB 0.179 29.960 29.762 0.033 0.000 1.385 42 H HN 0.377 nan 8.280 nan 0.000 0.504 43 A N 1.143 124.012 122.820 0.081 0.000 1.930 43 A HA -0.132 4.126 4.320 -0.103 0.000 0.217 43 A C 2.299 179.874 177.584 -0.014 0.000 1.175 43 A CA 1.117 53.149 52.037 -0.008 0.000 0.627 43 A CB -0.542 18.423 19.000 -0.058 0.000 0.815 43 A HN 0.310 nan 8.150 nan 0.000 0.443 44 L N -0.216 121.009 121.223 0.003 0.000 2.056 44 L HA -0.096 4.182 4.340 -0.103 0.000 0.207 44 L C 2.376 179.254 176.870 0.013 0.000 1.078 44 L CA 2.838 57.674 54.840 -0.006 0.000 0.749 44 L CB -1.129 40.924 42.059 -0.011 0.000 0.901 44 L HN 0.340 nan 8.230 nan 0.000 0.433 45 T N -0.351 114.231 114.554 0.047 0.000 2.684 45 T HA -0.190 4.098 4.350 -0.103 0.000 0.267 45 T C 1.523 176.254 174.700 0.051 0.000 1.036 45 T CA 1.683 63.826 62.100 0.072 0.000 1.148 45 T CB -0.422 68.510 68.868 0.105 0.000 0.863 45 T HN 0.389 nan 8.240 nan 0.000 0.436 46 D N 0.981 121.398 120.400 0.027 0.000 2.144 46 D HA 0.012 4.591 4.640 -0.103 0.000 0.199 46 D C 2.283 178.583 176.300 -0.001 0.000 0.984 46 D CA 1.114 55.118 54.000 0.006 0.000 0.834 46 D CB -0.399 40.399 40.800 -0.004 0.000 0.955 46 D HN 0.412 nan 8.370 nan 0.000 0.465 47 A N 0.191 123.002 122.820 -0.014 0.000 1.930 47 A HA -0.075 4.183 4.320 -0.103 0.000 0.217 47 A C 2.349 179.938 177.584 0.009 0.000 1.175 47 A CA 0.758 52.787 52.037 -0.012 0.000 0.627 47 A CB -0.608 18.373 19.000 -0.030 0.000 0.815 47 A HN 0.203 nan 8.150 nan 0.000 0.443 48 L N -0.700 120.538 121.223 0.026 0.000 2.027 48 L HA -0.123 4.155 4.340 -0.103 0.000 0.206 48 L C 2.511 179.408 176.870 0.045 0.000 1.074 48 L CA 0.931 55.810 54.840 0.064 0.000 0.745 48 L CB -0.486 41.651 42.059 0.130 0.000 0.898 48 L HN 0.350 nan 8.230 nan 0.000 0.433 49 L N -0.572 120.675 121.223 0.039 0.000 2.083 49 L HA -0.131 4.147 4.340 -0.103 0.000 0.209 49 L C 2.634 179.492 176.870 -0.021 0.000 1.083 49 L CA 1.281 56.124 54.840 0.004 0.000 0.752 49 L CB -1.090 40.963 42.059 -0.010 0.000 0.899 49 L HN 0.323 nan 8.230 nan 0.000 0.433 50 G N -0.417 108.377 108.800 -0.010 0.000 2.402 50 G HA2 -0.224 3.675 3.960 -0.103 0.000 0.216 50 G HA3 -0.224 3.675 3.960 -0.103 0.000 0.216 50 G C 1.772 176.654 174.900 -0.030 0.000 1.162 50 G CA 0.727 45.823 45.100 -0.006 0.000 0.777 50 G HN 0.453 nan 8.290 nan 0.000 0.539 51 A N 0.925 123.714 122.820 -0.051 0.000 1.972 51 A HA 0.351 4.610 4.320 -0.103 0.000 0.219 51 A C 2.556 180.009 177.584 -0.218 0.000 1.169 51 A CA 1.957 53.931 52.037 -0.104 0.000 0.635 51 A CB -0.454 18.484 19.000 -0.103 0.000 0.810 51 A HN 0.796 nan 8.150 nan 0.000 0.446 52 A N -1.445 121.237 122.820 -0.231 0.000 2.238 52 A HA 0.494 4.753 4.320 -0.103 0.000 0.208 52 A C 1.409 178.959 177.584 -0.056 0.000 1.177 52 A CA 1.036 52.908 52.037 -0.274 0.000 0.804 52 A CB -1.033 17.856 19.000 -0.184 0.000 0.823 52 A HN 1.947 nan 8.150 nan 0.000 0.482 53 A N -1.221 121.575 122.820 -0.040 0.000 2.704 53 A HA -0.178 4.081 4.320 -0.103 0.000 0.299 53 A C 0.775 178.357 177.584 -0.004 0.000 1.507 53 A CA 1.312 53.346 52.037 -0.006 0.000 0.776 53 A CB -2.173 16.838 19.000 0.018 0.000 1.027 53 A HN 0.653 nan 8.150 nan 0.000 0.475 54 L N -1.663 119.548 121.223 -0.019 0.000 2.728 54 L HA 0.459 4.737 4.340 -0.103 0.000 0.238 54 L C 1.759 178.595 176.870 -0.057 0.000 1.143 54 L CA 0.592 55.412 54.840 -0.034 0.000 0.937 54 L CB -0.025 42.012 42.059 -0.037 0.000 1.225 54 L HN 1.317 nan 8.230 nan 0.000 0.507 55 G N 1.402 110.176 108.800 -0.043 0.000 3.035 55 G HA2 -0.254 3.645 3.960 -0.103 0.000 0.242 55 G HA3 -0.254 3.645 3.960 -0.103 0.000 0.242 55 G C -0.793 174.077 174.900 -0.049 0.000 1.524 55 G CA 0.065 45.137 45.100 -0.047 0.000 1.038 55 G HN 0.462 nan 8.290 nan 0.000 0.561 56 D N -1.058 119.294 120.400 -0.080 0.000 2.692 56 D HA 0.527 5.106 4.640 -0.103 0.000 0.290 56 D C 1.382 177.606 176.300 -0.126 0.000 1.281 56 D CA -0.027 53.930 54.000 -0.071 0.000 0.804 56 D CB 0.023 40.800 40.800 -0.038 0.000 1.331 56 D HN 1.183 nan 8.370 nan 0.000 0.432 57 I N -1.657 118.862 120.570 -0.085 0.000 2.208 57 I HA 0.059 4.168 4.170 -0.103 0.000 0.245 57 I C 2.167 178.219 176.117 -0.109 0.000 1.097 57 I CA 1.627 62.888 61.300 -0.065 0.000 1.363 57 I CB -0.842 37.148 38.000 -0.017 0.000 1.051 57 I HN 0.492 nan 8.210 nan 0.000 0.413 58 G N 1.052 109.801 108.800 -0.085 0.000 2.432 58 G HA2 -0.244 3.655 3.960 -0.103 0.000 0.219 58 G HA3 -0.244 3.655 3.960 -0.103 0.000 0.219 58 G C 1.751 176.590 174.900 -0.103 0.000 1.135 58 G CA 0.842 45.903 45.100 -0.066 0.000 0.767 58 G HN 0.405 nan 8.290 nan 0.000 0.550 59 K N -0.466 119.849 120.400 -0.141 0.000 2.025 59 K HA 0.005 4.263 4.320 -0.103 0.000 0.207 59 K C 2.420 178.866 176.600 -0.257 0.000 1.049 59 K CA 0.861 57.056 56.287 -0.153 0.000 0.933 59 K CB -0.191 32.227 32.500 -0.137 0.000 0.714 59 K HN 0.246 nan 8.250 nan 0.000 0.438 60 L N -0.173 120.747 121.223 -0.504 0.000 2.179 60 L HA -0.040 4.238 4.340 -0.103 0.000 0.208 60 L C 0.429 176.688 176.870 -1.019 0.000 1.096 60 L CA 1.284 55.578 54.840 -0.910 0.000 0.779 60 L CB 0.069 41.154 42.059 -1.624 0.000 0.922 60 L HN 0.061 nan 8.230 nan 0.000 0.443 61 F N -1.021 118.694 119.950 -0.393 0.000 2.593 61 F HA 0.396 4.861 4.527 -0.102 0.000 0.336 61 F C -2.250 173.440 175.800 -0.184 0.000 1.491 61 F CA -3.201 54.385 58.000 -0.690 0.000 1.114 61 F CB -0.698 37.833 39.000 -0.781 0.000 1.468 61 F HN -0.180 nan 8.300 nan 0.000 0.579 62 P HA 0.024 nan 4.420 nan 0.000 0.265 62 P C 0.827 178.241 177.300 0.189 0.000 1.193 62 P CA 0.325 63.504 63.100 0.131 0.000 0.765 62 P CB 1.160 32.936 31.700 0.126 0.000 0.823 63 D N 1.343 121.814 120.400 0.118 0.000 2.123 63 D HA -0.131 4.447 4.640 -0.103 0.000 0.196 63 D C 1.661 178.025 176.300 0.107 0.000 0.992 63 D CA 1.540 55.606 54.000 0.110 0.000 0.833 63 D CB -0.455 40.387 40.800 0.070 0.000 0.954 63 D HN 0.356 nan 8.370 nan 0.000 0.455 64 T N 0.920 115.528 114.554 0.089 0.000 2.567 64 T HA -0.243 4.045 4.350 -0.103 0.000 0.261 64 T C 0.683 175.433 174.700 0.084 0.000 1.123 64 T CA 1.641 63.786 62.100 0.075 0.000 1.166 64 T CB -0.529 68.379 68.868 0.067 0.000 0.860 64 T HN 0.132 nan 8.240 nan 0.000 0.436 65 D N 1.886 122.367 120.400 0.135 0.000 2.363 65 D HA 0.077 4.655 4.640 -0.103 0.000 0.263 65 D C -1.707 174.598 176.300 0.009 0.000 1.258 65 D CA -2.029 52.023 54.000 0.087 0.000 0.907 65 D CB 1.197 42.106 40.800 0.183 0.000 1.107 65 D HN 0.090 nan 8.370 nan 0.000 0.495 66 P HA -0.147 nan 4.420 nan 0.000 0.218 66 P C 1.026 178.230 177.300 -0.160 0.000 1.146 66 P CA 1.330 64.389 63.100 -0.069 0.000 0.813 66 P CB 0.102 31.765 31.700 -0.062 0.000 0.778 67 A N -1.416 121.193 122.820 -0.351 0.000 2.032 67 A HA -0.172 4.087 4.320 -0.103 0.000 0.221 67 A C 1.336 178.603 177.584 -0.528 0.000 1.165 67 A CA 1.461 53.172 52.037 -0.543 0.000 0.645 67 A CB -1.480 17.007 19.000 -0.856 0.000 0.807 67 A HN 0.181 nan 8.150 nan 0.000 0.453 68 F N -0.405 119.555 119.950 0.017 0.000 2.653 68 F HA 0.311 4.777 4.527 -0.102 0.000 0.304 68 F C 1.329 177.113 175.800 -0.027 0.000 1.092 68 F CA -0.066 57.925 58.000 -0.016 0.000 1.279 68 F CB -0.575 38.434 39.000 0.015 0.000 1.044 68 F HN 0.125 nan 8.300 nan 0.000 0.564 69 K N 0.792 121.237 120.400 0.075 0.000 2.447 69 K HA 0.451 4.709 4.320 -0.103 0.000 0.281 69 K C 1.387 178.005 176.600 0.030 0.000 1.031 69 K CA 0.399 56.714 56.287 0.047 0.000 1.019 69 K CB -0.973 31.536 32.500 0.014 0.000 0.918 69 K HN 0.802 nan 8.250 nan 0.000 0.476 70 G N 0.091 108.908 108.800 0.028 0.000 2.184 70 G HA2 0.077 3.976 3.960 -0.103 0.000 0.264 70 G HA3 0.077 3.976 3.960 -0.103 0.000 0.264 70 G C 0.618 175.520 174.900 0.003 0.000 0.975 70 G CA 0.667 45.773 45.100 0.010 0.000 0.642 70 G HN 2.128 nan 8.290 nan 0.000 0.536 71 A N 0.589 123.415 122.820 0.011 0.000 2.511 71 A HA 0.517 4.775 4.320 -0.103 0.000 0.242 71 A C 0.656 178.219 177.584 -0.036 0.000 1.069 71 A CA 0.830 52.854 52.037 -0.020 0.000 0.763 71 A CB 0.165 19.140 19.000 -0.040 0.000 1.001 71 A HN 1.042 nan 8.150 nan 0.000 0.498 72 D N 1.142 121.513 120.400 -0.048 0.000 2.388 72 D HA 0.345 4.923 4.640 -0.103 0.000 0.254 72 D C 0.816 177.088 176.300 -0.046 0.000 1.111 72 D CA 0.028 54.002 54.000 -0.043 0.000 0.993 72 D CB 0.604 41.372 40.800 -0.054 0.000 1.118 72 D HN 0.159 nan 8.370 nan 0.000 0.502 73 S N -0.731 114.962 115.700 -0.011 0.000 2.423 73 S HA -0.077 4.331 4.470 -0.103 0.000 0.231 73 S C 1.737 176.331 174.600 -0.010 0.000 1.014 73 S CA 0.553 58.776 58.200 0.038 0.000 0.965 73 S CB -0.245 62.995 63.200 0.067 0.000 0.785 73 S HN 0.414 nan 8.310 nan 0.000 0.495 74 R N 1.012 121.483 120.500 -0.047 0.000 2.115 74 R HA 0.005 4.284 4.340 -0.103 0.000 0.226 74 R C 2.141 178.407 176.300 -0.058 0.000 1.100 74 R CA 1.034 57.099 56.100 -0.058 0.000 0.980 74 R CB -0.138 30.096 30.300 -0.110 0.000 0.875 74 R HN 0.494 nan 8.270 nan 0.000 0.445 75 E N 0.660 120.813 120.200 -0.078 0.000 2.106 75 E HA -0.129 4.159 4.350 -0.103 0.000 0.192 75 E C 1.981 178.495 176.600 -0.144 0.000 0.984 75 E CA 0.854 57.202 56.400 -0.086 0.000 0.806 75 E CB 0.014 29.663 29.700 -0.085 0.000 0.750 75 E HN 0.259 nan 8.360 nan 0.000 0.458 76 L N 0.494 121.583 121.223 -0.223 0.000 2.056 76 L HA -0.174 4.105 4.340 -0.103 0.000 0.207 76 L C 2.535 179.344 176.870 -0.102 0.000 1.078 76 L CA 0.476 55.071 54.840 -0.409 0.000 0.749 76 L CB -0.356 41.436 42.059 -0.446 0.000 0.901 76 L HN 0.208 nan 8.230 nan 0.000 0.433 77 L N 0.067 121.287 121.223 -0.005 0.000 2.012 77 L HA -0.205 4.073 4.340 -0.103 0.000 0.210 77 L C 2.736 179.686 176.870 0.134 0.000 1.073 77 L CA 1.760 56.646 54.840 0.077 0.000 0.748 77 L CB -0.470 41.612 42.059 0.038 0.000 0.891 77 L HN 0.084 nan 8.230 nan 0.000 0.431 78 R N -0.829 119.726 120.500 0.090 0.000 2.092 78 R HA -0.163 4.115 4.340 -0.103 0.000 0.231 78 R C 2.186 178.601 176.300 0.191 0.000 1.119 78 R CA 1.221 57.412 56.100 0.153 0.000 0.970 78 R CB -0.271 30.081 30.300 0.086 0.000 0.864 78 R HN 0.375 nan 8.270 nan 0.000 0.440 79 E N 1.113 121.394 120.200 0.135 0.000 2.072 79 E HA -0.088 4.201 4.350 -0.103 0.000 0.191 79 E C 1.784 178.543 176.600 0.265 0.000 0.985 79 E CA 1.525 58.033 56.400 0.179 0.000 0.801 79 E CB -0.153 29.630 29.700 0.137 0.000 0.750 79 E HN 0.270 nan 8.360 nan 0.000 0.452 80 A N 0.968 123.990 122.820 0.336 0.000 1.908 80 A HA -0.186 4.072 4.320 -0.103 0.000 0.218 80 A C 2.290 180.026 177.584 0.254 0.000 1.181 80 A CA 1.477 53.687 52.037 0.289 0.000 0.627 80 A CB -1.390 17.785 19.000 0.292 0.000 0.818 80 A HN 0.682 nan 8.150 nan 0.000 0.445 81 W N 0.584 121.929 121.300 0.076 0.000 2.388 81 W HA -0.144 4.461 4.660 -0.091 0.000 0.294 81 W C 2.377 178.932 176.519 0.060 0.000 1.212 81 W CA 1.450 58.829 57.345 0.057 0.000 1.271 81 W CB -0.184 29.302 29.460 0.043 0.000 1.126 81 W HN 0.397 nan 8.180 nan 0.000 0.535 82 R N 0.831 121.341 120.500 0.016 0.000 2.091 82 R HA -0.185 4.094 4.340 -0.103 0.000 0.238 82 R C 2.343 178.568 176.300 -0.126 0.000 1.136 82 R CA 1.687 57.733 56.100 -0.090 0.000 0.959 82 R CB -0.381 29.935 30.300 0.028 0.000 0.856 82 R HN 0.162 nan 8.270 nan 0.000 0.437 83 R N -0.115 120.358 120.500 -0.045 0.000 2.115 83 R HA -0.036 4.242 4.340 -0.103 0.000 0.226 83 R C 2.329 178.583 176.300 -0.075 0.000 1.100 83 R CA 1.227 57.303 56.100 -0.041 0.000 0.980 83 R CB -0.221 30.078 30.300 -0.003 0.000 0.875 83 R HN 0.302 nan 8.270 nan 0.000 0.445 84 I N 0.981 121.479 120.570 -0.119 0.000 2.252 84 I HA -0.256 3.853 4.170 -0.103 0.000 0.245 84 I C 2.466 178.458 176.117 -0.207 0.000 1.102 84 I CA 1.329 62.565 61.300 -0.108 0.000 1.385 84 I CB -0.207 37.726 38.000 -0.112 0.000 1.064 84 I HN 0.178 nan 8.210 nan 0.000 0.414 85 Q N 0.513 120.014 119.800 -0.499 0.000 2.119 85 Q HA -0.167 4.111 4.340 -0.103 0.000 0.201 85 Q C 2.443 178.302 176.000 -0.236 0.000 0.972 85 Q CA 1.607 57.132 55.803 -0.462 0.000 0.847 85 Q CB -0.247 28.127 28.738 -0.606 0.000 0.903 85 Q HN 0.576 nan 8.270 nan 0.000 0.433 86 A N 1.168 123.881 122.820 -0.179 0.000 2.070 86 A HA -0.156 4.102 4.320 -0.103 0.000 0.220 86 A C 1.835 179.355 177.584 -0.108 0.000 1.159 86 A CA 1.065 53.033 52.037 -0.116 0.000 0.656 86 A CB -0.201 18.752 19.000 -0.079 0.000 0.800 86 A HN 0.114 nan 8.150 nan 0.000 0.453 87 K N -1.563 118.778 120.400 -0.098 0.000 2.525 87 K HA 0.125 4.383 4.320 -0.103 0.000 0.192 87 K C 1.034 177.449 176.600 -0.308 0.000 1.029 87 K CA 0.585 56.805 56.287 -0.111 0.000 1.029 87 K CB -0.125 32.403 32.500 0.047 0.000 0.814 87 K HN 0.654 nan 8.250 nan 0.000 0.503 88 G N 0.034 108.655 108.800 -0.298 0.000 2.184 88 G HA2 -0.224 3.675 3.960 -0.103 0.000 0.206 88 G HA3 -0.224 3.675 3.960 -0.103 0.000 0.206 88 G C -0.358 174.316 174.900 -0.377 0.000 0.995 88 G CA -0.395 44.491 45.100 -0.356 0.000 0.651 88 G HN 0.167 nan 8.290 nan 0.000 0.511 89 Y N 0.598 120.826 120.300 -0.119 0.000 2.354 89 Y HA 0.744 5.233 4.550 -0.102 0.000 0.322 89 Y C 0.907 176.750 175.900 -0.096 0.000 1.253 89 Y CA 0.208 58.259 58.100 -0.082 0.000 1.272 89 Y CB 1.790 40.213 38.460 -0.061 0.000 1.255 89 Y HN 0.103 nan 8.280 nan 0.000 0.500 90 T N 1.517 116.218 114.554 0.244 0.000 2.907 90 T HA 0.523 4.812 4.350 -0.103 0.000 0.290 90 T C -1.590 173.358 174.700 0.414 0.000 1.066 90 T CA -0.756 61.514 62.100 0.283 0.000 1.012 90 T CB 0.855 69.825 68.868 0.170 0.000 1.184 90 T HN 0.474 nan 8.240 nan 0.000 0.522 91 L N 2.878 124.362 121.223 0.436 0.000 2.305 91 L HA 0.623 4.901 4.340 -0.103 0.000 0.281 91 L C 1.121 178.069 176.870 0.130 0.000 1.085 91 L CA 0.583 55.574 54.840 0.252 0.000 0.813 91 L CB 0.826 42.896 42.059 0.019 0.000 1.157 91 L HN 0.874 nan 8.230 nan 0.000 0.436 92 G N 4.060 112.919 108.800 0.099 0.000 2.670 92 G HA2 0.050 3.949 3.960 -0.103 0.000 0.219 92 G HA3 0.050 3.949 3.960 -0.103 0.000 0.219 92 G C 0.054 174.976 174.900 0.036 0.000 1.342 92 G CA 0.559 45.700 45.100 0.067 0.000 0.902 92 G HN 0.751 nan 8.290 nan 0.000 0.553 93 N N -1.548 117.163 118.700 0.018 0.000 2.927 93 N HA 0.400 5.079 4.740 -0.103 0.000 0.248 93 N C -1.341 174.160 175.510 -0.015 0.000 1.443 93 N CA -0.067 52.983 53.050 -0.001 0.000 0.870 93 N CB 2.084 40.579 38.487 0.013 0.000 1.444 93 N HN 0.819 nan 8.380 nan 0.000 0.519 94 V N -2.577 117.321 119.914 -0.027 0.000 3.007 94 V HA 0.789 4.848 4.120 -0.103 0.000 0.311 94 V C -1.485 174.600 176.094 -0.015 0.000 1.120 94 V CA -0.634 61.649 62.300 -0.028 0.000 0.980 94 V CB 1.811 33.599 31.823 -0.058 0.000 1.033 94 V HN 0.890 nan 8.190 nan 0.000 0.429 95 D N 1.163 121.560 120.400 -0.005 0.000 2.964 95 D HA 0.710 5.289 4.640 -0.103 0.000 0.234 95 D C -1.457 174.846 176.300 0.005 0.000 1.223 95 D CA -0.147 53.854 54.000 0.002 0.000 0.889 95 D CB 2.310 43.117 40.800 0.012 0.000 1.609 95 D HN 0.668 nan 8.370 nan 0.000 0.523 96 V N 2.484 122.399 119.914 0.002 0.000 2.656 96 V HA 0.640 4.699 4.120 -0.103 0.000 0.307 96 V C -0.247 175.853 176.094 0.009 0.000 1.051 96 V CA -0.644 61.657 62.300 0.002 0.000 0.893 96 V CB 2.219 34.037 31.823 -0.010 0.000 0.999 96 V HN 0.678 nan 8.190 nan 0.000 0.426 97 T N 5.454 120.020 114.554 0.020 0.000 2.892 97 T HA 0.573 4.861 4.350 -0.103 0.000 0.311 97 T C -0.279 174.434 174.700 0.021 0.000 1.033 97 T CA -0.144 61.971 62.100 0.024 0.000 0.991 97 T CB 0.611 69.504 68.868 0.042 0.000 0.981 97 T HN 0.385 nan 8.240 nan 0.000 0.457 98 I N 3.651 124.222 120.570 0.002 0.000 2.474 98 I HA 0.359 4.467 4.170 -0.103 0.000 0.287 98 I C 0.017 176.129 176.117 -0.009 0.000 1.048 98 I CA -0.369 60.923 61.300 -0.012 0.000 1.383 98 I CB 0.777 38.762 38.000 -0.024 0.000 1.412 98 I HN 0.489 nan 8.210 nan 0.000 0.531 99 I N 6.531 127.092 120.570 -0.015 0.000 2.405 99 I HA 0.619 4.727 4.170 -0.103 0.000 0.280 99 I C -0.240 175.844 176.117 -0.055 0.000 1.027 99 I CA -0.197 61.088 61.300 -0.024 0.000 1.161 99 I CB 1.167 39.167 38.000 0.001 0.000 1.300 99 I HN 0.648 nan 8.210 nan 0.000 0.463 100 A N 4.372 127.163 122.820 -0.047 0.000 2.513 100 A HA 0.439 4.697 4.320 -0.103 0.000 0.296 100 A C -0.008 177.562 177.584 -0.023 0.000 1.052 100 A CA -0.476 51.538 52.037 -0.039 0.000 0.714 100 A CB 1.962 20.935 19.000 -0.044 0.000 1.279 100 A HN 0.553 nan 8.150 nan 0.000 0.397 101 Q N 1.090 120.892 119.800 0.004 0.000 2.123 101 Q HA 0.376 4.654 4.340 -0.103 0.000 0.199 101 Q C 0.538 176.544 176.000 0.009 0.000 0.966 101 Q CA 2.288 58.100 55.803 0.016 0.000 0.845 101 Q CB 0.105 28.872 28.738 0.049 0.000 0.907 101 Q HN 1.650 nan 8.270 nan 0.000 0.439 102 A N -0.686 122.125 122.820 -0.015 0.000 2.608 102 A HA 0.629 4.888 4.320 -0.103 0.000 0.292 102 A C -2.773 174.587 177.584 -0.373 0.000 1.066 102 A CA -1.270 50.700 52.037 -0.111 0.000 0.676 102 A CB 0.765 19.763 19.000 -0.003 0.000 1.277 102 A HN 0.071 nan 8.150 nan 0.000 0.413 103 P HA 0.322 nan 4.420 nan 0.000 0.277 103 P C -0.680 176.565 177.300 -0.092 0.000 1.276 103 P CA -0.388 62.558 63.100 -0.257 0.000 0.788 103 P CB 0.447 32.009 31.700 -0.230 0.000 1.114 104 K N 0.454 120.851 120.400 -0.005 0.000 2.368 104 K HA 0.116 4.375 4.320 -0.103 0.000 0.282 104 K C 1.227 177.870 176.600 0.071 0.000 1.035 104 K CA 0.154 56.457 56.287 0.027 0.000 0.973 104 K CB 0.080 32.605 32.500 0.041 0.000 0.957 104 K HN 0.242 nan 8.250 nan 0.000 0.474 105 M N 3.826 123.458 119.600 0.053 0.000 2.466 105 M HA -0.014 4.404 4.480 -0.103 0.000 0.265 105 M C 1.553 177.919 176.300 0.111 0.000 1.122 105 M CA 0.678 56.029 55.300 0.085 0.000 1.157 105 M CB -0.797 31.817 32.600 0.023 0.000 1.352 105 M HN 0.720 nan 8.290 nan 0.000 0.464 106 L N 2.314 123.564 121.223 0.045 0.000 2.131 106 L HA -0.066 4.213 4.340 -0.103 0.000 0.210 106 L C -0.788 176.061 176.870 -0.036 0.000 1.092 106 L CA 1.944 56.787 54.840 0.005 0.000 0.759 106 L CB -1.560 40.493 42.059 -0.009 0.000 0.903 106 L HN 0.085 nan 8.230 nan 0.000 0.435 107 P HA -0.137 nan 4.420 nan 0.000 0.225 107 P C 0.508 177.582 177.300 -0.377 0.000 1.148 107 P CA 1.620 64.576 63.100 -0.240 0.000 0.779 107 P CB -0.157 31.346 31.700 -0.328 0.000 0.780 108 H N -1.940 117.105 119.070 -0.042 0.000 2.648 108 H HA 0.257 4.748 4.556 -0.108 0.000 0.265 108 H C 2.043 177.327 175.328 -0.074 0.000 0.961 108 H CA -0.082 55.934 56.048 -0.053 0.000 1.185 108 H CB -0.239 29.502 29.762 -0.034 0.000 1.449 108 H HN 0.026 nan 8.280 nan 0.000 0.523 109 I N 1.119 121.702 120.570 0.022 0.000 2.252 109 I HA -0.131 3.978 4.170 -0.103 0.000 0.245 109 I C -0.690 175.393 176.117 -0.057 0.000 1.102 109 I CA 0.822 62.116 61.300 -0.011 0.000 1.385 109 I CB -0.691 37.303 38.000 -0.010 0.000 1.064 109 I HN 0.190 nan 8.210 nan 0.000 0.414 110 P HA -0.234 nan 4.420 nan 0.000 0.216 110 P C 1.484 178.688 177.300 -0.159 0.000 1.153 110 P CA 1.393 64.433 63.100 -0.100 0.000 0.858 110 P CB 0.039 31.681 31.700 -0.097 0.000 0.789 111 Q N -1.123 118.553 119.800 -0.206 0.000 2.172 111 Q HA -0.048 4.231 4.340 -0.103 0.000 0.200 111 Q C 2.045 177.745 176.000 -0.501 0.000 0.964 111 Q CA 1.505 57.065 55.803 -0.404 0.000 0.855 111 Q CB -0.805 27.696 28.738 -0.395 0.000 0.918 111 Q HN 0.174 nan 8.270 nan 0.000 0.444 112 M N -0.662 118.803 119.600 -0.225 0.000 2.117 112 M HA -0.175 4.243 4.480 -0.103 0.000 0.262 112 M C 2.088 178.343 176.300 -0.076 0.000 1.065 112 M CA 1.650 56.892 55.300 -0.097 0.000 1.114 112 M CB -0.190 32.399 32.600 -0.020 0.000 1.361 112 M HN 0.126 nan 8.290 nan 0.000 0.408 113 R N -0.370 120.075 120.500 -0.092 0.000 2.096 113 R HA -0.091 4.187 4.340 -0.103 0.000 0.235 113 R C 2.139 178.406 176.300 -0.054 0.000 1.127 113 R CA 1.176 57.241 56.100 -0.059 0.000 0.968 113 R CB -0.502 29.764 30.300 -0.056 0.000 0.861 113 R HN 0.248 nan 8.270 nan 0.000 0.440 114 V N 0.495 120.340 119.914 -0.115 0.000 2.307 114 V HA -0.214 3.844 4.120 -0.103 0.000 0.245 114 V C 2.007 178.143 176.094 0.070 0.000 1.045 114 V CA 1.581 63.837 62.300 -0.072 0.000 1.024 114 V CB -0.520 31.205 31.823 -0.162 0.000 0.651 114 V HN 0.121 nan 8.190 nan 0.000 0.449 115 F N 0.064 120.002 119.950 -0.020 0.000 2.126 115 F HA -0.145 4.377 4.527 -0.008 0.000 0.299 115 F C 2.230 178.003 175.800 -0.044 0.000 1.096 115 F CA 1.057 59.042 58.000 -0.025 0.000 1.255 115 F CB -1.095 37.892 39.000 -0.021 0.000 0.997 115 F HN 0.104 nan 8.300 nan 0.000 0.479 116 I N -0.363 120.288 120.570 0.134 0.000 2.252 116 I HA -0.259 3.849 4.170 -0.103 0.000 0.245 116 I C 2.576 178.668 176.117 -0.041 0.000 1.102 116 I CA 1.163 62.474 61.300 0.018 0.000 1.385 116 I CB -0.671 37.320 38.000 -0.015 0.000 1.064 116 I HN 0.054 nan 8.210 nan 0.000 0.414 117 A N 0.412 123.220 122.820 -0.019 0.000 1.902 117 A HA -0.219 4.039 4.320 -0.103 0.000 0.217 117 A C 2.190 179.756 177.584 -0.030 0.000 1.181 117 A CA 1.626 53.638 52.037 -0.042 0.000 0.623 117 A CB -0.566 18.427 19.000 -0.011 0.000 0.818 117 A HN 0.424 nan 8.150 nan 0.000 0.443 118 E N -0.074 120.143 120.200 0.028 0.000 2.038 118 E HA -0.215 4.074 4.350 -0.103 0.000 0.195 118 E C 1.486 178.090 176.600 0.007 0.000 1.000 118 E CA 1.342 57.767 56.400 0.041 0.000 0.803 118 E CB -0.259 29.501 29.700 0.099 0.000 0.750 118 E HN 0.504 nan 8.360 nan 0.000 0.448 119 D N 0.196 120.590 120.400 -0.010 0.000 2.218 119 D HA -0.102 4.476 4.640 -0.103 0.000 0.204 119 D C 1.573 177.801 176.300 -0.121 0.000 0.976 119 D CA 0.892 54.871 54.000 -0.034 0.000 0.853 119 D CB 0.097 40.874 40.800 -0.038 0.000 0.939 119 D HN 0.174 nan 8.370 nan 0.000 0.481 120 L N -0.969 120.097 121.223 -0.261 0.000 2.693 120 L HA 0.247 4.525 4.340 -0.103 0.000 0.235 120 L C 1.160 177.859 176.870 -0.285 0.000 1.127 120 L CA 0.047 54.498 54.840 -0.648 0.000 0.914 120 L CB 0.243 41.850 42.059 -0.755 0.000 1.193 120 L HN 0.018 nan 8.230 nan 0.000 0.502 121 G N 1.408 110.167 108.800 -0.068 0.000 2.283 121 G HA2 -0.316 3.583 3.960 -0.103 0.000 0.280 121 G HA3 -0.316 3.583 3.960 -0.103 0.000 0.280 121 G C 0.274 175.140 174.900 -0.057 0.000 1.029 121 G CA 0.457 45.565 45.100 0.013 0.000 0.840 121 G HN 0.520 nan 8.290 nan 0.000 0.505 122 C N -1.969 117.258 119.300 -0.122 0.000 2.710 122 C HA 0.908 5.306 4.460 -0.103 0.000 0.367 122 C C 0.689 175.585 174.990 -0.156 0.000 1.315 122 C CA -1.846 57.057 59.018 -0.191 0.000 1.764 122 C CB 1.191 28.835 27.740 -0.160 0.000 2.182 122 C HN 0.447 nan 8.230 nan 0.000 0.491 123 H N 1.130 120.198 119.070 -0.003 0.000 2.629 123 H HA 0.207 4.699 4.556 -0.106 0.000 0.357 123 H C 1.242 176.560 175.328 -0.016 0.000 1.121 123 H CA -0.347 55.699 56.048 -0.004 0.000 1.406 123 H CB 0.790 30.553 29.762 0.002 0.000 1.456 123 H HN 0.638 nan 8.280 nan 0.000 0.579 124 M N 0.972 120.644 119.600 0.120 0.000 2.202 124 M HA -0.180 4.239 4.480 -0.103 0.000 0.262 124 M C 1.230 177.552 176.300 0.037 0.000 1.063 124 M CA 1.411 56.738 55.300 0.046 0.000 1.097 124 M CB -0.557 32.057 32.600 0.024 0.000 1.382 124 M HN 0.581 nan 8.290 nan 0.000 0.413 125 D N 0.492 120.926 120.400 0.057 0.000 2.378 125 D HA -0.127 4.451 4.640 -0.103 0.000 0.222 125 D C 0.872 177.198 176.300 0.043 0.000 0.980 125 D CA 0.802 54.823 54.000 0.035 0.000 0.907 125 D CB 0.078 40.889 40.800 0.019 0.000 0.899 125 D HN 0.239 nan 8.370 nan 0.000 0.527 126 D N -0.603 119.831 120.400 0.057 0.000 2.339 126 D HA 0.050 4.629 4.640 -0.103 0.000 0.217 126 D C -0.306 175.991 176.300 -0.005 0.000 1.050 126 D CA 0.187 54.206 54.000 0.030 0.000 0.856 126 D CB 0.959 41.774 40.800 0.024 0.000 0.922 126 D HN 0.048 nan 8.370 nan 0.000 0.518 127 V N 1.156 121.066 119.914 -0.007 0.000 2.531 127 V HA 0.331 4.390 4.120 -0.103 0.000 0.301 127 V C -0.522 175.562 176.094 -0.016 0.000 1.034 127 V CA -0.946 61.340 62.300 -0.023 0.000 0.865 127 V CB 2.094 33.897 31.823 -0.033 0.000 0.995 127 V HN -0.114 nan 8.190 nan 0.000 0.424 128 N N 2.986 121.676 118.700 -0.015 0.000 2.296 128 N HA 0.750 5.428 4.740 -0.103 0.000 0.294 128 N C -1.457 174.046 175.510 -0.012 0.000 1.033 128 N CA -0.292 52.751 53.050 -0.012 0.000 0.839 128 N CB 2.144 40.628 38.487 -0.005 0.000 1.395 128 N HN 0.404 nan 8.380 nan 0.000 0.479 129 V N 3.350 123.257 119.914 -0.013 0.000 2.656 129 V HA 0.615 4.674 4.120 -0.103 0.000 0.307 129 V C -0.384 175.705 176.094 -0.008 0.000 1.051 129 V CA -0.726 61.567 62.300 -0.011 0.000 0.893 129 V CB 1.717 33.532 31.823 -0.014 0.000 0.999 129 V HN 0.765 nan 8.190 nan 0.000 0.426 130 K N 2.938 123.336 120.400 -0.004 0.000 2.469 130 K HA 0.985 5.243 4.320 -0.103 0.000 0.268 130 K C -1.181 175.418 176.600 -0.001 0.000 1.027 130 K CA -0.882 55.404 56.287 -0.002 0.000 0.893 130 K CB 2.843 35.343 32.500 -0.000 0.000 1.460 130 K HN 0.831 nan 8.250 nan 0.000 0.449 131 A N 0.090 122.909 122.820 -0.002 0.000 2.515 131 A HA 0.742 5.001 4.320 -0.103 0.000 0.296 131 A C -1.274 176.308 177.584 -0.004 0.000 1.094 131 A CA -0.596 51.439 52.037 -0.004 0.000 0.718 131 A CB 2.186 21.183 19.000 -0.006 0.000 1.307 131 A HN 0.743 nan 8.150 nan 0.000 0.408 132 T N -0.107 114.443 114.554 -0.007 0.000 2.889 132 T HA 0.666 4.954 4.350 -0.103 0.000 0.315 132 T C -0.156 174.535 174.700 -0.016 0.000 1.291 132 T CA 0.337 62.432 62.100 -0.008 0.000 1.028 132 T CB 1.377 70.243 68.868 -0.004 0.000 1.235 132 T HN 1.625 nan 8.240 nan 0.000 0.491 133 T N -0.354 114.189 114.554 -0.017 0.000 2.897 133 T HA 0.538 4.826 4.350 -0.103 0.000 0.278 133 T C 0.969 175.650 174.700 -0.032 0.000 0.981 133 T CA 0.078 62.163 62.100 -0.025 0.000 0.973 133 T CB 1.045 69.904 68.868 -0.015 0.000 1.092 133 T HN 0.751 nan 8.240 nan 0.000 0.543 134 T N -1.726 112.801 114.554 -0.045 0.000 3.248 134 T HA 0.269 4.557 4.350 -0.103 0.000 0.271 134 T C -0.015 174.664 174.700 -0.034 0.000 1.005 134 T CA -0.603 61.467 62.100 -0.050 0.000 0.902 134 T CB -0.575 68.240 68.868 -0.088 0.000 1.102 134 T HN 0.740 nan 8.240 nan 0.000 0.548 135 E N 2.059 122.246 120.200 -0.021 0.000 2.360 135 E HA -0.213 4.075 4.350 -0.103 0.000 0.238 135 E C 0.215 176.811 176.600 -0.007 0.000 1.186 135 E CA 0.654 57.048 56.400 -0.011 0.000 0.719 135 E CB -1.399 28.295 29.700 -0.010 0.000 1.236 135 E HN 0.650 nan 8.360 nan 0.000 0.386 136 K N -2.848 117.549 120.400 -0.006 0.000 3.512 136 K HA -0.196 4.063 4.320 -0.103 0.000 0.309 136 K C 0.463 177.062 176.600 -0.002 0.000 1.350 136 K CA 1.100 57.388 56.287 0.003 0.000 0.960 136 K CB -1.658 30.849 32.500 0.011 0.000 1.290 136 K HN 0.381 nan 8.250 nan 0.000 0.454 137 L N 0.600 121.812 121.223 -0.019 0.000 2.334 137 L HA 0.611 4.889 4.340 -0.103 0.000 0.275 137 L C 1.287 178.128 176.870 -0.049 0.000 1.036 137 L CA 0.330 55.158 54.840 -0.020 0.000 0.807 137 L CB 1.552 43.599 42.059 -0.020 0.000 1.231 137 L HN 0.383 nan 8.230 nan 0.000 0.438 138 G N 1.448 110.236 108.800 -0.021 0.000 2.782 138 G HA2 -0.330 3.568 3.960 -0.103 0.000 0.228 138 G HA3 -0.330 3.568 3.960 -0.103 0.000 0.228 138 G C 0.066 174.957 174.900 -0.015 0.000 1.372 138 G CA 0.324 45.407 45.100 -0.027 0.000 0.862 138 G HN 0.849 nan 8.290 nan 0.000 0.547 139 F N -0.533 119.442 119.950 0.041 0.000 2.216 139 F HA 0.032 4.497 4.527 -0.103 0.000 0.300 139 F C 2.684 178.515 175.800 0.051 0.000 1.085 139 F CA 2.224 60.251 58.000 0.044 0.000 1.326 139 F CB -1.150 37.869 39.000 0.033 0.000 1.027 139 F HN 0.769 nan 8.300 nan 0.000 0.497 140 T N -2.052 112.117 114.554 -0.641 0.000 2.857 140 T HA 0.065 4.353 4.350 -0.103 0.000 0.266 140 T C 2.221 176.870 174.700 -0.084 0.000 1.048 140 T CA 0.893 62.802 62.100 -0.318 0.000 1.139 140 T CB -1.358 67.254 68.868 -0.427 0.000 0.874 140 T HN 0.399 nan 8.240 nan 0.000 0.455 141 G N 1.224 109.969 108.800 -0.093 0.000 2.422 141 G HA2 -0.102 3.796 3.960 -0.103 0.000 0.218 141 G HA3 -0.102 3.796 3.960 -0.103 0.000 0.218 141 G C 1.798 176.720 174.900 0.037 0.000 1.140 141 G CA -0.067 45.021 45.100 -0.019 0.000 0.775 141 G HN 0.482 nan 8.290 nan 0.000 0.545 142 R N -0.024 120.512 120.500 0.061 0.000 2.313 142 R HA 0.173 4.451 4.340 -0.103 0.000 0.199 142 R C 1.645 178.035 176.300 0.150 0.000 0.958 142 R CA 0.448 56.607 56.100 0.098 0.000 1.047 142 R CB 0.073 30.439 30.300 0.110 0.000 0.955 142 R HN 0.363 nan 8.270 nan 0.000 0.481 143 G N 1.495 110.414 108.800 0.198 0.000 2.160 143 G HA2 -0.291 3.607 3.960 -0.103 0.000 0.244 143 G HA3 -0.291 3.607 3.960 -0.103 0.000 0.244 143 G C 0.407 175.602 174.900 0.493 0.000 1.022 143 G CA 0.414 45.715 45.100 0.334 0.000 0.741 143 G HN 0.444 nan 8.290 nan 0.000 0.508 144 E N -0.708 119.726 120.200 0.391 0.000 2.250 144 E HA 0.387 4.676 4.350 -0.103 0.000 0.192 144 E C 1.513 178.265 176.600 0.254 0.000 0.986 144 E CA 0.678 57.297 56.400 0.366 0.000 0.849 144 E CB 0.402 30.269 29.700 0.278 0.000 0.797 144 E HN 0.822 nan 8.360 nan 0.000 0.482 145 G N 0.024 108.868 108.800 0.074 0.000 2.548 145 G HA2 0.553 4.451 3.960 -0.103 0.000 0.301 145 G HA3 0.553 4.451 3.960 -0.103 0.000 0.301 145 G C -1.608 173.097 174.900 -0.326 0.000 1.349 145 G CA -0.839 44.052 45.100 -0.349 0.000 0.792 145 G HN -0.034 nan 8.290 nan 0.000 0.481 146 I N 0.148 120.522 120.570 -0.326 0.000 2.689 146 I HA 0.710 4.818 4.170 -0.103 0.000 0.299 146 I C 0.284 176.362 176.117 -0.065 0.000 1.059 146 I CA -0.975 60.216 61.300 -0.182 0.000 1.055 146 I CB 2.244 40.103 38.000 -0.235 0.000 1.243 146 I HN 0.814 nan 8.210 nan 0.000 0.425 147 A N 3.456 126.242 122.820 -0.056 0.000 2.437 147 A HA 0.872 5.130 4.320 -0.103 0.000 0.292 147 A C -1.518 176.004 177.584 -0.103 0.000 1.173 147 A CA -0.509 51.470 52.037 -0.096 0.000 0.785 147 A CB 1.971 21.004 19.000 0.054 0.000 1.351 147 A HN 0.787 nan 8.150 nan 0.000 0.431 148 C N -0.109 119.084 119.300 -0.177 0.000 3.090 148 C HA 0.669 5.068 4.460 -0.103 0.000 0.347 148 C C -1.413 173.587 174.990 0.017 0.000 1.147 148 C CA -0.415 58.565 59.018 -0.063 0.000 1.305 148 C CB 0.936 28.625 27.740 -0.085 0.000 1.692 148 C HN 0.895 nan 8.230 nan 0.000 0.506 149 E N 2.138 122.412 120.200 0.123 0.000 2.277 149 E HA 0.775 5.064 4.350 -0.103 0.000 0.266 149 E C -0.696 175.928 176.600 0.039 0.000 0.901 149 E CA -0.480 56.015 56.400 0.159 0.000 0.782 149 E CB 2.256 32.104 29.700 0.247 0.000 1.228 149 E HN 0.930 nan 8.360 nan 0.000 0.424 150 A N 1.093 123.889 122.820 -0.039 0.000 2.549 150 A HA 0.658 4.917 4.320 -0.103 0.000 0.297 150 A C -0.943 176.626 177.584 -0.026 0.000 1.061 150 A CA -0.690 51.329 52.037 -0.030 0.000 0.690 150 A CB 1.405 20.378 19.000 -0.044 0.000 1.287 150 A HN 0.347 nan 8.150 nan 0.000 0.402 151 V N -1.975 117.953 119.914 0.023 0.000 3.040 151 V HA 1.042 5.100 4.120 -0.103 0.000 0.312 151 V C -0.141 175.966 176.094 0.020 0.000 1.115 151 V CA -0.350 61.979 62.300 0.049 0.000 0.998 151 V CB 1.269 33.142 31.823 0.084 0.000 1.042 151 V HN 2.397 nan 8.190 nan 0.000 0.433 152 A N 2.671 125.505 122.820 0.024 0.000 2.549 152 A HA 0.905 5.163 4.320 -0.103 0.000 0.297 152 A C -1.816 175.777 177.584 0.016 0.000 1.061 152 A CA -0.589 51.453 52.037 0.010 0.000 0.690 152 A CB 1.918 20.919 19.000 0.001 0.000 1.287 152 A HN 1.278 nan 8.150 nan 0.000 0.402 153 L N 1.776 123.009 121.223 0.018 0.000 2.376 153 L HA 0.646 4.924 4.340 -0.103 0.000 0.275 153 L C -0.907 175.989 176.870 0.044 0.000 0.987 153 L CA -0.150 54.706 54.840 0.026 0.000 0.828 153 L CB 1.273 43.351 42.059 0.031 0.000 1.249 153 L HN 0.700 nan 8.230 nan 0.000 0.409 154 L N 4.826 126.071 121.223 0.037 0.000 2.352 154 L HA 0.606 4.884 4.340 -0.103 0.000 0.269 154 L C -0.546 176.403 176.870 0.132 0.000 1.034 154 L CA -0.737 54.154 54.840 0.085 0.000 0.806 154 L CB 1.875 43.894 42.059 -0.067 0.000 1.244 154 L HN 0.463 nan 8.230 nan 0.000 0.447 155 I N 0.938 121.635 120.570 0.211 0.000 2.603 155 I HA 0.585 4.693 4.170 -0.103 0.000 0.300 155 I C 0.220 176.503 176.117 0.277 0.000 1.017 155 I CA -0.213 61.208 61.300 0.201 0.000 1.098 155 I CB 1.763 39.847 38.000 0.140 0.000 1.279 155 I HN 0.668 nan 8.210 nan 0.000 0.437 156 K N 0.000 120.516 120.400 0.194 0.000 2.780 156 K HA 0.000 4.258 4.320 -0.103 0.000 0.191 156 K CA 0.000 56.318 56.287 0.051 0.000 0.838 156 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543