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 1mjh_1_A DATA FIRST_RESID 3 DATA SEQUENCE VMYKKILYPT DFSETAEIAL KHVKAFKTLK AEEVILLHVI DEREIKXXXX DATA SEQUENCE XXXXXXXXXX XXXVEEFENE LKNKLTEEAK NKMENIKKEL EDVGFKVKDI DATA SEQUENCE IVVGIPHEEI VKIAEDEGVD IIIMGSHGKT NLKEILLGSV TENVIKKSNK DATA SEQUENCE PVLVVKRKNS 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.903 176.094 -0.318 0.000 1.182 3 V CA 0.000 62.173 62.300 -0.212 0.000 1.235 3 V CB 0.000 31.682 31.823 -0.234 0.000 1.184 4 M N 4.614 124.015 119.600 -0.332 0.000 2.267 4 M HA 0.548 5.027 4.480 -0.001 0.000 0.289 4 M C -1.654 174.489 176.300 -0.262 0.000 1.043 4 M CA -0.545 54.579 55.300 -0.294 0.000 0.928 4 M CB 2.366 34.904 32.600 -0.102 0.000 1.613 4 M HN 0.617 nan 8.290 nan 0.000 0.450 5 Y N 2.681 123.056 120.300 0.124 0.000 2.636 5 Y HA 0.262 4.811 4.550 -0.002 0.000 0.334 5 Y C 1.094 177.103 175.900 0.182 0.000 1.286 5 Y CA -0.342 57.873 58.100 0.192 0.000 1.688 5 Y CB -0.403 38.275 38.460 0.363 0.000 1.662 5 Y HN 0.605 nan 8.280 nan 0.000 0.465 6 K N 1.055 121.584 120.400 0.215 0.000 2.211 6 K HA 0.022 4.341 4.320 -0.001 0.000 0.201 6 K C 0.592 177.304 176.600 0.186 0.000 1.052 6 K CA 0.513 56.908 56.287 0.180 0.000 0.973 6 K CB 0.581 33.145 32.500 0.105 0.000 0.766 6 K HN 0.212 nan 8.250 nan 0.000 0.466 7 K N 1.485 121.981 120.400 0.160 0.000 2.507 7 K HA 0.348 4.667 4.320 -0.001 0.000 0.252 7 K C -1.405 175.242 176.600 0.079 0.000 0.943 7 K CA -0.326 56.025 56.287 0.108 0.000 0.808 7 K CB 1.160 33.705 32.500 0.075 0.000 1.142 7 K HN -0.100 nan 8.250 nan 0.000 0.426 8 I N 4.559 125.138 120.570 0.014 0.000 2.441 8 I HA 0.285 4.455 4.170 -0.001 0.000 0.295 8 I C -0.663 175.416 176.117 -0.063 0.000 0.994 8 I CA -1.276 59.988 61.300 -0.061 0.000 1.144 8 I CB 1.704 39.596 38.000 -0.180 0.000 1.314 8 I HN 0.483 nan 8.210 nan 0.000 0.445 9 L N 7.599 128.793 121.223 -0.049 0.000 2.272 9 L HA 0.356 4.695 4.340 -0.001 0.000 0.289 9 L C -1.286 175.586 176.870 0.003 0.000 1.032 9 L CA -0.184 54.638 54.840 -0.030 0.000 0.810 9 L CB 0.645 42.684 42.059 -0.033 0.000 1.205 9 L HN 0.474 nan 8.230 nan 0.000 0.422 10 Y N 8.204 128.423 120.300 -0.136 0.000 2.712 10 Y HA 0.612 5.161 4.550 -0.001 0.000 0.328 10 Y C -2.584 173.254 175.900 -0.102 0.000 0.995 10 Y CA -3.326 54.693 58.100 -0.135 0.000 1.283 10 Y CB 0.712 39.079 38.460 -0.156 0.000 1.092 10 Y HN 0.531 nan 8.280 nan 0.000 0.519 11 P HA 0.181 nan 4.420 nan 0.000 0.293 11 P C -0.582 176.361 177.300 -0.594 0.000 1.313 11 P CA -0.073 62.788 63.100 -0.399 0.000 0.787 11 P CB 1.729 33.298 31.700 -0.218 0.000 0.910 12 T N 1.567 115.736 114.554 -0.643 0.000 2.863 12 T HA 0.375 4.725 4.350 -0.001 0.000 0.285 12 T C 0.283 174.648 174.700 -0.559 0.000 1.009 12 T CA -0.562 61.163 62.100 -0.625 0.000 0.989 12 T CB 0.704 69.157 68.868 -0.692 0.000 1.004 12 T HN 0.324 nan 8.240 nan 0.000 0.455 13 D N 2.710 122.839 120.400 -0.452 0.000 2.402 13 D HA 0.129 4.769 4.640 -0.001 0.000 0.216 13 D C 0.363 176.402 176.300 -0.434 0.000 1.128 13 D CA -0.400 53.365 54.000 -0.391 0.000 0.833 13 D CB -0.564 40.160 40.800 -0.126 0.000 0.971 13 D HN 0.546 nan 8.370 nan 0.000 0.503 14 F N 0.250 120.183 119.950 -0.028 0.000 3.034 14 F HA -0.263 4.264 4.527 0.000 0.000 0.286 14 F C 0.738 176.540 175.800 0.003 0.000 0.804 14 F CA 0.364 58.344 58.000 -0.033 0.000 1.161 14 F CB -2.864 36.081 39.000 -0.091 0.000 1.317 14 F HN 0.134 nan 8.300 nan 0.000 0.453 15 S N -0.392 115.368 115.700 0.099 0.000 2.681 15 S HA 0.432 4.901 4.470 -0.001 0.000 0.270 15 S C 1.285 175.940 174.600 0.092 0.000 1.209 15 S CA -0.458 57.795 58.200 0.088 0.000 0.988 15 S CB 1.592 64.826 63.200 0.058 0.000 1.006 15 S HN 0.197 nan 8.310 nan 0.000 0.558 16 E N 0.864 121.109 120.200 0.076 0.000 2.150 16 E HA -0.069 4.280 4.350 -0.001 0.000 0.193 16 E C 1.905 178.550 176.600 0.075 0.000 0.985 16 E CA 1.456 57.898 56.400 0.070 0.000 0.814 16 E CB -0.914 28.816 29.700 0.050 0.000 0.752 16 E HN 0.787 nan 8.360 nan 0.000 0.466 17 T N 1.214 115.813 114.554 0.075 0.000 2.904 17 T HA 0.012 4.361 4.350 -0.001 0.000 0.267 17 T C 1.985 176.742 174.700 0.096 0.000 1.059 17 T CA 1.031 63.180 62.100 0.082 0.000 1.137 17 T CB -0.087 68.839 68.868 0.097 0.000 0.879 17 T HN 0.244 nan 8.240 nan 0.000 0.467 18 A N 1.597 124.475 122.820 0.097 0.000 1.972 18 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 18 A C 2.174 179.888 177.584 0.216 0.000 1.169 18 A CA 1.830 53.952 52.037 0.141 0.000 0.635 18 A CB -0.543 18.492 19.000 0.059 0.000 0.810 18 A HN 0.630 nan 8.150 nan 0.000 0.446 19 E N 0.009 120.305 120.200 0.160 0.000 2.150 19 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 19 E C 1.772 178.439 176.600 0.111 0.000 0.985 19 E CA 1.061 57.548 56.400 0.146 0.000 0.814 19 E CB -0.233 29.535 29.700 0.114 0.000 0.752 19 E HN 0.698 nan 8.360 nan 0.000 0.466 20 I N 1.059 121.696 120.570 0.111 0.000 2.226 20 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 20 I C 2.622 178.845 176.117 0.176 0.000 1.100 20 I CA 0.997 62.373 61.300 0.126 0.000 1.374 20 I CB -0.441 37.630 38.000 0.119 0.000 1.057 20 I HN 0.160 nan 8.210 nan 0.000 0.413 21 A N 0.876 123.777 122.820 0.136 0.000 1.972 21 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 21 A C 2.261 179.816 177.584 -0.049 0.000 1.169 21 A CA 1.310 53.404 52.037 0.095 0.000 0.635 21 A CB -0.704 18.371 19.000 0.125 0.000 0.810 21 A HN 0.404 nan 8.150 nan 0.000 0.446 22 L N -0.078 121.066 121.223 -0.132 0.000 2.131 22 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 22 L C 2.081 178.858 176.870 -0.156 0.000 1.092 22 L CA 2.125 56.750 54.840 -0.359 0.000 0.759 22 L CB -0.457 41.511 42.059 -0.152 0.000 0.903 22 L HN 0.368 nan 8.230 nan 0.000 0.435 23 K N -1.535 118.845 120.400 -0.034 0.000 2.097 23 K HA -0.141 4.179 4.320 -0.001 0.000 0.206 23 K C 2.045 178.597 176.600 -0.079 0.000 1.049 23 K CA 1.430 57.686 56.287 -0.051 0.000 0.933 23 K CB -0.364 32.093 32.500 -0.071 0.000 0.717 23 K HN 0.533 nan 8.250 nan 0.000 0.442 24 H N 0.065 119.113 119.070 -0.037 0.000 2.395 24 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 24 H C 2.275 177.608 175.328 0.008 0.000 1.070 24 H CA 1.226 57.286 56.048 0.019 0.000 1.356 24 H CB 0.030 29.785 29.762 -0.011 0.000 1.401 24 H HN -0.046 nan 8.280 nan 0.000 0.524 25 V N 1.577 121.444 119.914 -0.078 0.000 2.287 25 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 25 V C 2.265 178.437 176.094 0.130 0.000 1.053 25 V CA 1.823 64.015 62.300 -0.179 0.000 1.027 25 V CB -0.375 31.159 31.823 -0.481 0.000 0.646 25 V HN 0.369 nan 8.190 nan 0.000 0.447 26 K N 0.366 120.844 120.400 0.131 0.000 2.148 26 K HA -0.041 4.279 4.320 -0.001 0.000 0.204 26 K C 2.196 178.922 176.600 0.211 0.000 1.050 26 K CA 1.300 57.743 56.287 0.259 0.000 0.942 26 K CB -0.375 32.197 32.500 0.121 0.000 0.724 26 K HN 0.483 nan 8.250 nan 0.000 0.446 27 A N 0.445 123.367 122.820 0.170 0.000 2.121 27 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 27 A C 1.488 179.192 177.584 0.199 0.000 1.154 27 A CA 0.888 53.002 52.037 0.128 0.000 0.679 27 A CB -0.463 18.569 19.000 0.053 0.000 0.795 27 A HN 0.174 nan 8.150 nan 0.000 0.458 28 F N 0.047 120.058 119.950 0.102 0.000 2.748 28 F HA 0.160 4.686 4.527 -0.001 0.000 0.299 28 F C 1.084 176.976 175.800 0.153 0.000 1.154 28 F CA 0.362 58.439 58.000 0.129 0.000 1.446 28 F CB -0.214 38.864 39.000 0.130 0.000 1.112 28 F HN 0.005 nan 8.300 nan 0.000 0.584 29 K N 0.926 121.454 120.400 0.213 0.000 2.350 29 K HA 0.220 4.540 4.320 -0.001 0.000 0.279 29 K C 0.511 177.082 176.600 -0.048 0.000 1.027 29 K CA 0.140 56.384 56.287 -0.073 0.000 0.969 29 K CB 0.487 32.772 32.500 -0.358 0.000 0.954 29 K HN 0.199 nan 8.250 nan 0.000 0.474 30 T N 0.423 114.945 114.554 -0.055 0.000 2.644 30 T HA 0.309 4.658 4.350 -0.001 0.000 0.253 30 T C 0.726 175.390 174.700 -0.060 0.000 0.910 30 T CA -0.891 61.184 62.100 -0.041 0.000 1.066 30 T CB 0.166 69.031 68.868 -0.006 0.000 1.484 30 T HN 0.224 nan 8.240 nan 0.000 0.560 31 L N -0.008 121.193 121.223 -0.038 0.000 2.509 31 L HA 0.309 4.649 4.340 -0.001 0.000 0.222 31 L C 1.029 177.883 176.870 -0.028 0.000 1.123 31 L CA 0.967 55.785 54.840 -0.037 0.000 0.856 31 L CB -1.088 40.956 42.059 -0.025 0.000 0.985 31 L HN 0.554 nan 8.230 nan 0.000 0.456 32 K N 0.535 120.926 120.400 -0.014 0.000 2.090 32 K HA 0.413 4.732 4.320 -0.001 0.000 0.250 32 K C 0.066 176.669 176.600 0.006 0.000 1.004 32 K CA -0.328 55.961 56.287 0.003 0.000 0.919 32 K CB 1.110 33.623 32.500 0.021 0.000 1.045 32 K HN -0.077 nan 8.250 nan 0.000 0.471 33 A N 2.335 125.168 122.820 0.022 0.000 2.454 33 A HA 0.143 4.462 4.320 -0.001 0.000 0.260 33 A C -0.111 177.524 177.584 0.084 0.000 1.106 33 A CA -0.004 52.056 52.037 0.038 0.000 0.780 33 A CB 0.018 19.042 19.000 0.041 0.000 1.044 33 A HN 0.565 nan 8.150 nan 0.000 0.498 34 E N 1.761 122.034 120.200 0.123 0.000 2.336 34 E HA 0.552 4.902 4.350 -0.001 0.000 0.267 34 E C -0.981 175.838 176.600 0.365 0.000 0.906 34 E CA -0.683 55.876 56.400 0.265 0.000 0.781 34 E CB 2.292 32.219 29.700 0.378 0.000 1.261 34 E HN 0.747 nan 8.360 nan 0.000 0.436 35 E N 0.801 121.188 120.200 0.312 0.000 2.272 35 E HA 0.457 4.807 4.350 -0.001 0.000 0.269 35 E C -1.655 174.969 176.600 0.040 0.000 0.877 35 E CA -0.743 55.775 56.400 0.195 0.000 0.755 35 E CB 2.041 31.810 29.700 0.115 0.000 1.192 35 E HN 0.178 nan 8.360 nan 0.000 0.422 36 V N 5.184 125.056 119.914 -0.070 0.000 2.448 36 V HA 0.340 4.459 4.120 -0.001 0.000 0.295 36 V C -0.304 175.755 176.094 -0.058 0.000 1.025 36 V CA -0.882 61.306 62.300 -0.187 0.000 0.859 36 V CB 1.498 33.075 31.823 -0.410 0.000 0.988 36 V HN 0.662 nan 8.190 nan 0.000 0.431 37 I N 5.890 126.437 120.570 -0.038 0.000 2.322 37 I HA 0.265 4.434 4.170 -0.001 0.000 0.292 37 I C -0.195 175.917 176.117 -0.009 0.000 1.060 37 I CA -0.268 61.024 61.300 -0.014 0.000 1.309 37 I CB 1.012 39.003 38.000 -0.014 0.000 1.415 37 I HN 0.427 nan 8.210 nan 0.000 0.492 38 L N 8.930 130.157 121.223 0.006 0.000 2.262 38 L HA 0.541 4.881 4.340 -0.001 0.000 0.288 38 L C -0.940 175.913 176.870 -0.028 0.000 1.035 38 L CA -0.280 54.568 54.840 0.013 0.000 0.820 38 L CB 1.155 43.254 42.059 0.067 0.000 1.204 38 L HN 0.499 nan 8.230 nan 0.000 0.424 39 L N 5.456 126.617 121.223 -0.103 0.000 2.386 39 L HA 0.546 4.885 4.340 -0.001 0.000 0.271 39 L C -1.465 175.334 176.870 -0.118 0.000 0.993 39 L CA -0.206 54.579 54.840 -0.091 0.000 0.819 39 L CB 1.500 43.493 42.059 -0.111 0.000 1.294 39 L HN 0.728 nan 8.230 nan 0.000 0.414 40 H N 4.743 123.720 119.070 -0.155 0.000 2.658 40 H HA 0.573 5.129 4.556 0.000 0.000 0.337 40 H C -1.693 173.560 175.328 -0.125 0.000 1.009 40 H CA -0.705 55.222 56.048 -0.201 0.000 1.231 40 H CB 1.894 31.582 29.762 -0.123 0.000 1.508 40 H HN 0.519 nan 8.280 nan 0.000 0.517 41 V N 7.592 127.031 119.914 -0.791 0.000 2.394 41 V HA 0.216 4.336 4.120 -0.001 0.000 0.282 41 V C 0.678 176.354 176.094 -0.697 0.000 1.031 41 V CA -0.650 61.322 62.300 -0.547 0.000 0.881 41 V CB 1.286 32.909 31.823 -0.333 0.000 0.982 41 V HN 0.619 nan 8.190 nan 0.000 0.451 42 I N 3.994 124.363 120.570 -0.335 0.000 2.337 42 I HA 0.171 4.341 4.170 -0.001 0.000 0.291 42 I C 0.331 176.380 176.117 -0.113 0.000 1.046 42 I CA -0.117 61.099 61.300 -0.142 0.000 1.324 42 I CB 0.703 38.700 38.000 -0.006 0.000 1.409 42 I HN 0.572 nan 8.210 nan 0.000 0.494 43 D N 6.741 127.088 120.400 -0.089 0.000 2.358 43 D HA -0.036 4.604 4.640 -0.001 0.000 0.258 43 D C 1.311 177.585 176.300 -0.042 0.000 1.223 43 D CA -0.082 53.875 54.000 -0.071 0.000 0.886 43 D CB 0.932 41.702 40.800 -0.050 0.000 1.120 43 D HN 0.667 nan 8.370 nan 0.000 0.482 44 E N 3.430 123.602 120.200 -0.047 0.000 2.268 44 E HA -0.194 4.155 4.350 -0.001 0.000 0.195 44 E C 1.182 177.773 176.600 -0.016 0.000 0.995 44 E CA 0.614 56.995 56.400 -0.032 0.000 0.836 44 E CB -0.021 29.657 29.700 -0.037 0.000 0.763 44 E HN 0.416 nan 8.360 nan 0.000 0.491 45 R N 0.438 120.929 120.500 -0.015 0.000 2.235 45 R HA 0.006 4.345 4.340 -0.001 0.000 0.213 45 R C 1.344 177.649 176.300 0.008 0.000 1.059 45 R CA 0.899 56.998 56.100 -0.002 0.000 0.997 45 R CB 0.096 30.396 30.300 0.000 0.000 0.884 45 R HN 0.156 nan 8.270 nan 0.000 0.462 46 E N 0.013 120.217 120.200 0.007 0.000 2.474 46 E HA 0.052 4.402 4.350 -0.001 0.000 0.195 46 E C 1.346 177.959 176.600 0.021 0.000 1.039 46 E CA 0.271 56.681 56.400 0.018 0.000 0.881 46 E CB 0.493 30.204 29.700 0.018 0.000 0.970 46 E HN 0.223 nan 8.360 nan 0.000 0.486 47 I N 0.622 121.198 120.570 0.011 0.000 2.810 47 I HA 0.002 4.172 4.170 -0.001 0.000 0.262 47 I C 1.076 177.213 176.117 0.033 0.000 1.131 47 I CA 0.418 61.721 61.300 0.006 0.000 1.453 47 I CB -0.599 37.393 38.000 -0.013 0.000 1.161 47 I HN -0.076 nan 8.210 nan 0.000 0.444 67 E N 0.899 121.160 120.200 0.101 0.000 2.230 67 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 67 E C 1.694 178.339 176.600 0.074 0.000 0.987 67 E CA 1.338 57.784 56.400 0.078 0.000 0.841 67 E CB 0.229 29.957 29.700 0.046 0.000 0.783 67 E HN 0.765 nan 8.360 nan 0.000 0.481 68 E N -0.284 119.969 120.200 0.088 0.000 2.285 68 E HA -0.108 4.242 4.350 -0.001 0.000 0.194 68 E C 1.512 178.175 176.600 0.105 0.000 0.997 68 E CA 0.378 56.823 56.400 0.074 0.000 0.845 68 E CB -0.079 29.662 29.700 0.067 0.000 0.782 68 E HN 0.251 nan 8.360 nan 0.000 0.491 69 F N 2.147 122.099 119.950 0.003 0.000 2.163 69 F HA -0.071 4.455 4.527 -0.001 0.000 0.297 69 F C 1.912 177.715 175.800 0.005 0.000 1.094 69 F CA 1.353 59.355 58.000 0.004 0.000 1.290 69 F CB 0.117 39.119 39.000 0.003 0.000 1.017 69 F HN -0.127 nan 8.300 nan 0.000 0.483 70 E N 0.090 120.280 120.200 -0.017 0.000 2.031 70 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 70 E C 2.047 178.571 176.600 -0.126 0.000 0.994 70 E CA 1.368 57.710 56.400 -0.097 0.000 0.800 70 E CB -0.212 29.494 29.700 0.010 0.000 0.752 70 E HN 0.375 nan 8.360 nan 0.000 0.447 71 N N 0.681 119.342 118.700 -0.065 0.000 2.104 71 N HA -0.212 4.528 4.740 -0.001 0.000 0.190 71 N C 1.776 177.236 175.510 -0.084 0.000 1.024 71 N CA 1.003 54.020 53.050 -0.055 0.000 0.853 71 N CB -0.195 38.279 38.487 -0.022 0.000 1.008 71 N HN 0.270 nan 8.380 nan 0.000 0.424 72 E N 0.541 120.675 120.200 -0.111 0.000 2.058 72 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 72 E C 1.991 178.480 176.600 -0.184 0.000 0.997 72 E CA 0.751 57.075 56.400 -0.126 0.000 0.801 72 E CB -0.035 29.597 29.700 -0.114 0.000 0.746 72 E HN 0.094 nan 8.360 nan 0.000 0.450 73 L N 1.411 122.447 121.223 -0.312 0.000 2.017 73 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 73 L C 2.024 178.805 176.870 -0.148 0.000 1.073 73 L CA 1.810 56.477 54.840 -0.289 0.000 0.745 73 L CB -0.458 41.346 42.059 -0.425 0.000 0.894 73 L HN -0.039 nan 8.230 nan 0.000 0.432 74 K N 0.166 120.493 120.400 -0.120 0.000 2.044 74 K HA -0.173 4.146 4.320 -0.001 0.000 0.210 74 K C 1.972 178.546 176.600 -0.043 0.000 1.049 74 K CA 1.631 57.880 56.287 -0.063 0.000 0.927 74 K CB -0.794 31.675 32.500 -0.051 0.000 0.713 74 K HN 0.472 nan 8.250 nan 0.000 0.443 75 N N 1.000 119.669 118.700 -0.051 0.000 2.120 75 N HA -0.162 4.578 4.740 -0.001 0.000 0.188 75 N C 1.802 177.291 175.510 -0.035 0.000 1.024 75 N CA 1.016 54.044 53.050 -0.036 0.000 0.852 75 N CB -0.171 38.294 38.487 -0.037 0.000 1.003 75 N HN 0.290 nan 8.380 nan 0.000 0.424 76 K N 1.016 121.386 120.400 -0.050 0.000 2.057 76 K HA -0.004 4.315 4.320 -0.001 0.000 0.207 76 K C 2.095 178.676 176.600 -0.030 0.000 1.049 76 K CA 0.677 56.937 56.287 -0.044 0.000 0.931 76 K CB -0.056 32.410 32.500 -0.055 0.000 0.714 76 K HN 0.060 nan 8.250 nan 0.000 0.440 77 L N 0.282 121.493 121.223 -0.020 0.000 2.046 77 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 77 L C 2.409 179.300 176.870 0.036 0.000 1.077 77 L CA 1.478 56.330 54.840 0.020 0.000 0.747 77 L CB -0.596 41.488 42.059 0.041 0.000 0.896 77 L HN 0.238 nan 8.230 nan 0.000 0.432 78 T N -0.973 113.595 114.554 0.023 0.000 2.746 78 T HA -0.238 4.112 4.350 -0.001 0.000 0.267 78 T C 1.759 176.462 174.700 0.004 0.000 1.039 78 T CA 1.588 63.707 62.100 0.031 0.000 1.142 78 T CB -0.147 68.730 68.868 0.016 0.000 0.866 78 T HN 0.425 nan 8.240 nan 0.000 0.444 79 E N 1.200 121.390 120.200 -0.017 0.000 2.058 79 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 79 E C 2.025 178.587 176.600 -0.064 0.000 0.997 79 E CA 1.357 57.736 56.400 -0.035 0.000 0.801 79 E CB -0.061 29.619 29.700 -0.035 0.000 0.746 79 E HN 0.580 nan 8.360 nan 0.000 0.450 80 E N 0.167 120.322 120.200 -0.074 0.000 2.072 80 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 80 E C 2.090 178.551 176.600 -0.233 0.000 0.985 80 E CA 0.813 57.131 56.400 -0.136 0.000 0.801 80 E CB -0.136 29.497 29.700 -0.113 0.000 0.750 80 E HN 0.399 nan 8.360 nan 0.000 0.452 81 A N 1.798 124.532 122.820 -0.143 0.000 1.902 81 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 81 A C 1.972 179.478 177.584 -0.131 0.000 1.181 81 A CA 1.541 53.486 52.037 -0.153 0.000 0.623 81 A CB -0.313 18.765 19.000 0.130 0.000 0.818 81 A HN 0.044 nan 8.150 nan 0.000 0.443 82 K N -0.247 120.117 120.400 -0.060 0.000 2.097 82 K HA -0.126 4.194 4.320 -0.001 0.000 0.206 82 K C 1.751 178.301 176.600 -0.082 0.000 1.049 82 K CA 1.383 57.645 56.287 -0.040 0.000 0.933 82 K CB -0.195 32.292 32.500 -0.021 0.000 0.717 82 K HN 0.433 nan 8.250 nan 0.000 0.442 83 N N 1.023 119.648 118.700 -0.127 0.000 2.142 83 N HA -0.122 4.618 4.740 -0.001 0.000 0.186 83 N C 1.477 176.877 175.510 -0.182 0.000 1.023 83 N CA 1.243 54.214 53.050 -0.132 0.000 0.852 83 N CB -0.011 38.398 38.487 -0.130 0.000 0.998 83 N HN 0.191 nan 8.380 nan 0.000 0.424 84 K N 0.234 120.429 120.400 -0.341 0.000 2.097 84 K HA 0.088 4.407 4.320 -0.001 0.000 0.205 84 K C 2.006 178.478 176.600 -0.213 0.000 1.050 84 K CA 0.778 56.800 56.287 -0.442 0.000 0.938 84 K CB 0.020 31.837 32.500 -1.138 0.000 0.718 84 K HN 0.086 nan 8.250 nan 0.000 0.442 85 M N 0.561 120.092 119.600 -0.115 0.000 2.229 85 M HA -0.120 4.360 4.480 -0.001 0.000 0.264 85 M C 2.096 178.418 176.300 0.037 0.000 1.063 85 M CA 1.392 56.729 55.300 0.062 0.000 1.114 85 M CB -0.538 32.125 32.600 0.105 0.000 1.387 85 M HN 0.090 nan 8.290 nan 0.000 0.420 86 E N 1.268 121.466 120.200 -0.004 0.000 2.085 86 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 86 E C 1.645 178.253 176.600 0.014 0.000 0.994 86 E CA 1.588 57.992 56.400 0.005 0.000 0.801 86 E CB -0.103 29.588 29.700 -0.015 0.000 0.743 86 E HN 0.389 nan 8.360 nan 0.000 0.453 87 N N -0.056 118.644 118.700 -0.000 0.000 2.216 87 N HA -0.078 4.662 4.740 -0.001 0.000 0.183 87 N C 1.956 177.492 175.510 0.043 0.000 1.017 87 N CA 1.293 54.350 53.050 0.012 0.000 0.861 87 N CB -0.168 38.314 38.487 -0.008 0.000 0.986 87 N HN 0.305 nan 8.380 nan 0.000 0.428 88 I N 1.322 121.933 120.570 0.068 0.000 2.252 88 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 88 I C 2.461 178.639 176.117 0.102 0.000 1.102 88 I CA 0.983 62.350 61.300 0.112 0.000 1.385 88 I CB -0.179 37.933 38.000 0.187 0.000 1.064 88 I HN 0.089 nan 8.210 nan 0.000 0.414 89 K N 1.443 121.896 120.400 0.088 0.000 2.063 89 K HA -0.284 4.036 4.320 -0.001 0.000 0.208 89 K C 2.209 178.855 176.600 0.077 0.000 1.048 89 K CA 1.831 58.167 56.287 0.080 0.000 0.928 89 K CB -0.007 32.532 32.500 0.064 0.000 0.713 89 K HN -0.037 nan 8.250 nan 0.000 0.442 90 K N 1.294 121.731 120.400 0.061 0.000 2.097 90 K HA -0.150 4.169 4.320 -0.001 0.000 0.205 90 K C 1.856 178.495 176.600 0.064 0.000 1.050 90 K CA 1.770 58.090 56.287 0.055 0.000 0.938 90 K CB -0.072 32.450 32.500 0.037 0.000 0.718 90 K HN 0.293 nan 8.250 nan 0.000 0.442 91 E N -0.039 120.201 120.200 0.067 0.000 2.110 91 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 91 E C 1.801 178.462 176.600 0.103 0.000 0.988 91 E CA 1.067 57.509 56.400 0.070 0.000 0.804 91 E CB -0.040 29.697 29.700 0.062 0.000 0.745 91 E HN 0.325 nan 8.360 nan 0.000 0.458 92 L N 0.467 121.768 121.223 0.129 0.000 2.072 92 L HA -0.133 4.206 4.340 -0.001 0.000 0.205 92 L C 2.403 179.429 176.870 0.259 0.000 1.079 92 L CA 1.216 56.193 54.840 0.228 0.000 0.752 92 L CB -0.287 41.865 42.059 0.155 0.000 0.906 92 L HN 0.143 nan 8.230 nan 0.000 0.436 93 E N 0.000 120.298 120.200 0.163 0.000 2.106 93 E HA -0.216 4.134 4.350 -0.001 0.000 0.192 93 E C 1.579 178.225 176.600 0.076 0.000 0.984 93 E CA 1.071 57.546 56.400 0.124 0.000 0.806 93 E CB -0.012 29.740 29.700 0.087 0.000 0.750 93 E HN 0.402 nan 8.360 nan 0.000 0.458 94 D N -0.032 120.407 120.400 0.066 0.000 2.263 94 D HA -0.125 4.515 4.640 -0.001 0.000 0.208 94 D C 1.722 178.032 176.300 0.017 0.000 0.971 94 D CA 0.886 54.908 54.000 0.036 0.000 0.867 94 D CB 0.166 40.987 40.800 0.035 0.000 0.929 94 D HN 0.211 nan 8.370 nan 0.000 0.492 95 V N -4.219 115.707 119.914 0.020 0.000 3.621 95 V HA 0.536 4.656 4.120 -0.001 0.000 0.285 95 V C 1.300 177.300 176.094 -0.156 0.000 1.346 95 V CA 0.493 62.762 62.300 -0.051 0.000 1.104 95 V CB 0.206 32.008 31.823 -0.035 0.000 0.913 95 V HN 0.155 nan 8.190 nan 0.000 0.432 96 G N -0.255 108.488 108.800 -0.095 0.000 2.134 96 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.209 96 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.209 96 G C -0.364 174.472 174.900 -0.108 0.000 0.993 96 G CA -0.063 44.972 45.100 -0.109 0.000 0.669 96 G HN 0.438 nan 8.290 nan 0.000 0.519 97 F N 0.863 120.830 119.950 0.029 0.000 2.382 97 F HA 0.539 5.066 4.527 -0.000 0.000 0.331 97 F C 1.005 176.826 175.800 0.034 0.000 1.121 97 F CA -0.250 57.771 58.000 0.036 0.000 1.183 97 F CB 0.956 39.979 39.000 0.038 0.000 1.207 97 F HN 0.040 nan 8.300 nan 0.000 0.555 98 K N 1.747 122.300 120.400 0.256 0.000 2.234 98 K HA 0.527 4.847 4.320 -0.001 0.000 0.282 98 K C -1.546 175.138 176.600 0.141 0.000 1.039 98 K CA -0.302 56.077 56.287 0.154 0.000 0.928 98 K CB 0.723 33.293 32.500 0.116 0.000 1.039 98 K HN 0.458 nan 8.250 nan 0.000 0.470 99 V N 5.034 125.009 119.914 0.101 0.000 2.448 99 V HA 0.261 4.380 4.120 -0.001 0.000 0.295 99 V C -0.497 175.626 176.094 0.049 0.000 1.025 99 V CA -0.804 61.535 62.300 0.066 0.000 0.859 99 V CB 1.504 33.368 31.823 0.069 0.000 0.988 99 V HN 0.750 nan 8.190 nan 0.000 0.431 100 K N 4.667 125.088 120.400 0.034 0.000 2.347 100 K HA 0.317 4.636 4.320 -0.001 0.000 0.262 100 K C -0.687 175.927 176.600 0.024 0.000 1.052 100 K CA -0.576 55.727 56.287 0.028 0.000 0.946 100 K CB 0.621 33.134 32.500 0.022 0.000 1.220 100 K HN 0.863 nan 8.250 nan 0.000 0.450 101 D N 5.543 125.961 120.400 0.030 0.000 2.277 101 D HA 0.222 4.861 4.640 -0.001 0.000 0.249 101 D C -0.026 176.290 176.300 0.028 0.000 1.134 101 D CA -0.218 53.803 54.000 0.034 0.000 0.863 101 D CB 1.165 41.993 40.800 0.047 0.000 1.143 101 D HN 0.390 nan 8.370 nan 0.000 0.458 102 I N 1.700 122.285 120.570 0.024 0.000 2.533 102 I HA 0.368 4.537 4.170 -0.001 0.000 0.290 102 I C -0.407 175.726 176.117 0.026 0.000 1.056 102 I CA -0.968 60.340 61.300 0.014 0.000 1.057 102 I CB 2.046 40.042 38.000 -0.007 0.000 1.240 102 I HN 0.229 nan 8.210 nan 0.000 0.423 103 I N 6.778 127.366 120.570 0.031 0.000 2.436 103 I HA 0.538 4.707 4.170 -0.001 0.000 0.289 103 I C -0.652 175.467 176.117 0.004 0.000 1.010 103 I CA -0.901 60.427 61.300 0.047 0.000 1.098 103 I CB 2.103 40.157 38.000 0.090 0.000 1.266 103 I HN 0.290 nan 8.210 nan 0.000 0.434 104 V N 3.872 123.766 119.914 -0.033 0.000 3.007 104 V HA 0.634 4.754 4.120 -0.001 0.000 0.311 104 V C -0.801 175.250 176.094 -0.072 0.000 1.120 104 V CA -0.742 61.528 62.300 -0.050 0.000 0.980 104 V CB 2.026 33.811 31.823 -0.062 0.000 1.033 104 V HN 0.342 nan 8.190 nan 0.000 0.429 105 V N 3.325 123.204 119.914 -0.057 0.000 2.370 105 V HA 0.968 5.087 4.120 -0.001 0.000 0.279 105 V C 0.843 176.894 176.094 -0.072 0.000 1.029 105 V CA 1.062 63.325 62.300 -0.062 0.000 0.870 105 V CB 0.418 32.218 31.823 -0.038 0.000 0.984 105 V HN 1.590 nan 8.190 nan 0.000 0.451 106 G N 4.588 113.333 108.800 -0.091 0.000 2.393 106 G HA2 0.380 4.339 3.960 -0.001 0.000 0.264 106 G HA3 0.380 4.339 3.960 -0.001 0.000 0.264 106 G C -1.457 173.376 174.900 -0.112 0.000 1.221 106 G CA -0.795 44.248 45.100 -0.094 0.000 0.912 106 G HN 0.475 nan 8.290 nan 0.000 0.483 107 I N 2.555 123.040 120.570 -0.141 0.000 2.312 107 I HA 0.279 4.448 4.170 -0.001 0.000 0.290 107 I C -1.533 174.457 176.117 -0.211 0.000 1.008 107 I CA -1.905 59.295 61.300 -0.168 0.000 1.226 107 I CB 2.564 40.429 38.000 -0.226 0.000 1.371 107 I HN 0.226 nan 8.210 nan 0.000 0.468 108 P HA -0.247 nan 4.420 nan 0.000 0.215 108 P C 1.525 178.753 177.300 -0.120 0.000 1.163 108 P CA 1.644 64.659 63.100 -0.142 0.000 0.894 108 P CB -0.125 31.514 31.700 -0.102 0.000 0.791 109 H N -0.428 118.591 119.070 -0.086 0.000 2.421 109 H HA -0.024 4.530 4.556 -0.003 0.000 0.298 109 H C 1.490 176.779 175.328 -0.065 0.000 1.087 109 H CA 1.286 57.288 56.048 -0.075 0.000 1.330 109 H CB -0.776 28.948 29.762 -0.064 0.000 1.388 109 H HN 0.226 nan 8.280 nan 0.000 0.526 110 E N 0.745 120.583 120.200 -0.602 0.000 2.072 110 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 110 E C 2.256 178.747 176.600 -0.182 0.000 0.985 110 E CA 0.724 56.904 56.400 -0.367 0.000 0.801 110 E CB 0.181 29.638 29.700 -0.405 0.000 0.750 110 E HN 0.521 nan 8.360 nan 0.000 0.452 111 E N 0.646 120.737 120.200 -0.180 0.000 2.153 111 E HA -0.149 4.200 4.350 -0.001 0.000 0.194 111 E C 2.144 178.684 176.600 -0.101 0.000 0.988 111 E CA 0.723 57.047 56.400 -0.127 0.000 0.811 111 E CB -0.092 29.527 29.700 -0.135 0.000 0.746 111 E HN 0.364 nan 8.360 nan 0.000 0.466 112 I N 0.377 120.888 120.570 -0.098 0.000 2.286 112 I HA -0.206 3.963 4.170 -0.001 0.000 0.245 112 I C 2.394 178.481 176.117 -0.050 0.000 1.104 112 I CA 0.524 61.778 61.300 -0.075 0.000 1.397 112 I CB -0.148 37.810 38.000 -0.070 0.000 1.072 112 I HN -0.082 nan 8.210 nan 0.000 0.417 113 V N 1.183 121.075 119.914 -0.037 0.000 2.295 113 V HA -0.322 3.798 4.120 -0.001 0.000 0.246 113 V C 2.542 178.620 176.094 -0.027 0.000 1.049 113 V CA 2.063 64.351 62.300 -0.020 0.000 1.024 113 V CB -0.683 31.141 31.823 0.002 0.000 0.648 113 V HN 0.429 nan 8.190 nan 0.000 0.447 114 K N -0.005 120.371 120.400 -0.041 0.000 2.057 114 K HA -0.145 4.175 4.320 -0.001 0.000 0.207 114 K C 2.050 178.630 176.600 -0.033 0.000 1.049 114 K CA 1.843 58.108 56.287 -0.037 0.000 0.931 114 K CB -0.219 32.251 32.500 -0.050 0.000 0.714 114 K HN 0.433 nan 8.250 nan 0.000 0.440 115 I N 0.837 121.383 120.570 -0.040 0.000 2.617 115 I HA -0.137 4.032 4.170 -0.001 0.000 0.256 115 I C 2.375 178.477 176.117 -0.025 0.000 1.167 115 I CA 0.642 61.922 61.300 -0.034 0.000 1.469 115 I CB -0.163 37.810 38.000 -0.045 0.000 1.098 115 I HN 0.244 nan 8.210 nan 0.000 0.436 116 A N 0.773 123.578 122.820 -0.025 0.000 1.902 116 A HA -0.256 4.063 4.320 -0.001 0.000 0.217 116 A C 2.219 179.799 177.584 -0.006 0.000 1.181 116 A CA 2.069 54.097 52.037 -0.015 0.000 0.623 116 A CB -0.446 18.545 19.000 -0.015 0.000 0.818 116 A HN 0.409 nan 8.150 nan 0.000 0.443 117 E N 0.586 120.781 120.200 -0.008 0.000 2.047 117 E HA -0.171 4.179 4.350 -0.001 0.000 0.191 117 E C 1.279 177.877 176.600 -0.003 0.000 0.987 117 E CA 1.720 58.118 56.400 -0.003 0.000 0.799 117 E CB -0.328 29.369 29.700 -0.006 0.000 0.752 117 E HN 0.486 nan 8.360 nan 0.000 0.449 118 D N 0.243 120.639 120.400 -0.008 0.000 2.219 118 D HA -0.106 4.533 4.640 -0.001 0.000 0.205 118 D C 1.239 177.538 176.300 -0.002 0.000 0.970 118 D CA 0.798 54.794 54.000 -0.006 0.000 0.851 118 D CB -0.029 40.764 40.800 -0.011 0.000 0.943 118 D HN 0.268 nan 8.370 nan 0.000 0.488 119 E N -0.170 120.029 120.200 -0.002 0.000 2.489 119 E HA 0.129 4.479 4.350 -0.001 0.000 0.193 119 E C 1.033 177.640 176.600 0.011 0.000 1.057 119 E CA 0.216 56.618 56.400 0.004 0.000 0.866 119 E CB 0.188 29.889 29.700 0.001 0.000 0.916 119 E HN 0.214 nan 8.360 nan 0.000 0.500 120 G N 2.356 111.162 108.800 0.011 0.000 2.338 120 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.296 120 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.296 120 G C 0.607 175.523 174.900 0.027 0.000 1.040 120 G CA 0.524 45.634 45.100 0.018 0.000 1.004 120 G HN 0.252 nan 8.290 nan 0.000 0.509 121 V N -3.209 116.720 119.914 0.025 0.000 3.185 121 V HA 0.527 4.646 4.120 -0.001 0.000 0.305 121 V C 1.060 177.189 176.094 0.059 0.000 1.090 121 V CA 0.432 62.755 62.300 0.038 0.000 1.107 121 V CB 1.329 33.165 31.823 0.022 0.000 1.061 121 V HN 0.168 nan 8.190 nan 0.000 0.480 122 D N 0.833 121.292 120.400 0.098 0.000 2.355 122 D HA 0.327 4.966 4.640 -0.001 0.000 0.206 122 D C 0.266 176.686 176.300 0.201 0.000 1.010 122 D CA 1.107 55.198 54.000 0.152 0.000 0.875 122 D CB 1.288 42.216 40.800 0.213 0.000 0.966 122 D HN 0.632 nan 8.370 nan 0.000 0.512 123 I N 0.208 120.854 120.570 0.127 0.000 2.828 123 I HA 0.231 4.400 4.170 -0.001 0.000 0.295 123 I C -1.842 174.251 176.117 -0.039 0.000 1.459 123 I CA -0.693 60.639 61.300 0.054 0.000 1.015 123 I CB 2.500 40.512 38.000 0.021 0.000 1.345 123 I HN -0.331 nan 8.210 nan 0.000 0.449 124 I N 7.244 127.779 120.570 -0.059 0.000 2.378 124 I HA 0.453 4.623 4.170 -0.001 0.000 0.291 124 I C -0.730 175.319 176.117 -0.114 0.000 0.992 124 I CA -0.553 60.704 61.300 -0.071 0.000 1.154 124 I CB 1.607 39.580 38.000 -0.045 0.000 1.315 124 I HN 0.318 nan 8.210 nan 0.000 0.448 125 I N 7.916 128.416 120.570 -0.117 0.000 2.389 125 I HA 0.493 4.663 4.170 -0.001 0.000 0.288 125 I C -0.132 175.989 176.117 0.007 0.000 0.999 125 I CA -0.402 60.815 61.300 -0.139 0.000 1.129 125 I CB 1.331 39.164 38.000 -0.279 0.000 1.288 125 I HN 0.598 nan 8.210 nan 0.000 0.444 126 M N 4.204 123.792 119.600 -0.020 0.000 2.721 126 M HA 0.724 5.203 4.480 -0.001 0.000 0.271 126 M C -0.515 175.782 176.300 -0.006 0.000 1.259 126 M CA -0.749 54.563 55.300 0.019 0.000 0.835 126 M CB 1.795 34.375 32.600 -0.033 0.000 1.689 126 M HN 0.424 nan 8.290 nan 0.000 0.470 127 G N 0.382 109.189 108.800 0.012 0.000 2.572 127 G HA2 0.394 4.353 3.960 -0.001 0.000 0.261 127 G HA3 0.394 4.353 3.960 -0.001 0.000 0.261 127 G C 0.650 175.538 174.900 -0.020 0.000 1.197 127 G CA -0.089 45.018 45.100 0.011 0.000 0.870 127 G HN 0.982 nan 8.290 nan 0.000 0.548 128 S N -0.741 114.967 115.700 0.013 0.000 2.436 128 S HA 0.093 4.562 4.470 -0.001 0.000 0.228 128 S C 0.704 175.141 174.600 -0.272 0.000 1.014 128 S CA 0.667 58.827 58.200 -0.066 0.000 0.950 128 S CB -0.154 63.085 63.200 0.066 0.000 0.784 128 S HN 0.657 nan 8.310 nan 0.000 0.504 129 H N -1.327 117.733 119.070 -0.015 0.000 2.941 129 H HA 0.789 5.345 4.556 0.000 0.000 0.344 129 H C 0.583 175.905 175.328 -0.009 0.000 1.235 129 H CA -0.273 55.768 56.048 -0.011 0.000 1.149 129 H CB 1.461 31.220 29.762 -0.004 0.000 1.885 129 H HN 0.283 nan 8.280 nan 0.000 0.558 130 G N -0.392 108.486 108.800 0.130 0.000 3.198 130 G HA2 0.132 4.091 3.960 -0.001 0.000 0.166 130 G HA3 0.132 4.091 3.960 -0.001 0.000 0.166 130 G C 0.022 174.961 174.900 0.063 0.000 1.134 130 G CA -0.530 44.607 45.100 0.060 0.000 0.941 130 G HN 0.297 nan 8.290 nan 0.000 0.639 131 K N 0.198 120.626 120.400 0.046 0.000 2.296 131 K HA 0.058 4.377 4.320 -0.001 0.000 0.200 131 K C 2.462 179.091 176.600 0.049 0.000 1.048 131 K CA 1.262 57.580 56.287 0.051 0.000 0.966 131 K CB -0.346 32.185 32.500 0.052 0.000 0.754 131 K HN 0.381 nan 8.250 nan 0.000 0.466 132 T N 0.699 115.284 114.554 0.051 0.000 2.735 132 T HA -0.110 4.239 4.350 -0.001 0.000 0.256 132 T C 0.627 175.361 174.700 0.057 0.000 1.042 132 T CA 0.522 62.651 62.100 0.049 0.000 1.147 132 T CB -0.338 68.557 68.868 0.046 0.000 0.865 132 T HN 0.220 nan 8.240 nan 0.000 0.421 133 N N 1.154 119.909 118.700 0.092 0.000 2.688 133 N HA -0.156 4.584 4.740 -0.001 0.000 0.258 133 N C -0.833 174.697 175.510 0.033 0.000 1.016 133 N CA 0.007 53.108 53.050 0.084 0.000 0.747 133 N CB -1.568 36.939 38.487 0.034 0.000 0.895 133 N HN 0.328 nan 8.380 nan 0.000 0.543 134 L N 1.022 122.283 121.223 0.062 0.000 2.331 134 L HA 0.248 4.588 4.340 -0.001 0.000 0.278 134 L C 1.671 178.546 176.870 0.008 0.000 1.106 134 L CA 0.202 55.060 54.840 0.030 0.000 0.824 134 L CB 0.610 42.693 42.059 0.039 0.000 1.142 134 L HN 0.331 nan 8.230 nan 0.000 0.443 135 K N 2.746 123.136 120.400 -0.017 0.000 2.059 135 K HA -0.264 4.055 4.320 -0.001 0.000 0.212 135 K C 1.548 178.142 176.600 -0.010 0.000 1.050 135 K CA 2.288 58.554 56.287 -0.035 0.000 0.927 135 K CB -0.007 32.477 32.500 -0.025 0.000 0.714 135 K HN 0.877 nan 8.250 nan 0.000 0.447 136 E N 0.015 120.221 120.200 0.011 0.000 2.268 136 E HA -0.126 4.224 4.350 -0.001 0.000 0.195 136 E C -0.062 176.564 176.600 0.043 0.000 0.995 136 E CA 0.251 56.663 56.400 0.020 0.000 0.836 136 E CB 0.200 29.910 29.700 0.016 0.000 0.763 136 E HN 0.179 nan 8.360 nan 0.000 0.491 137 I N 2.270 122.882 120.570 0.070 0.000 2.416 137 I HA -0.019 4.150 4.170 -0.001 0.000 0.288 137 I C 1.069 177.319 176.117 0.221 0.000 1.051 137 I CA 0.291 61.656 61.300 0.109 0.000 1.375 137 I CB 1.323 39.390 38.000 0.112 0.000 1.407 137 I HN 0.230 nan 8.210 nan 0.000 0.516 138 L N 6.562 127.874 121.223 0.147 0.000 2.616 138 L HA 0.233 4.572 4.340 -0.001 0.000 0.229 138 L C -0.160 176.769 176.870 0.100 0.000 1.110 138 L CA 0.269 55.218 54.840 0.182 0.000 0.884 138 L CB 0.213 42.320 42.059 0.079 0.000 1.115 138 L HN 0.397 nan 8.230 nan 0.000 0.481 139 L N -0.323 120.856 121.223 -0.075 0.000 2.588 139 L HA 0.603 4.942 4.340 -0.001 0.000 0.263 139 L C 0.057 176.732 176.870 -0.326 0.000 0.935 139 L CA -0.271 54.384 54.840 -0.307 0.000 0.891 139 L CB 1.452 43.423 42.059 -0.146 0.000 1.318 139 L HN -0.060 nan 8.230 nan 0.000 0.409 140 G N 1.539 110.044 108.800 -0.492 0.000 2.614 140 G HA2 0.324 4.284 3.960 -0.001 0.000 0.239 140 G HA3 0.324 4.284 3.960 -0.001 0.000 0.239 140 G C 0.813 175.615 174.900 -0.164 0.000 1.240 140 G CA 0.219 45.160 45.100 -0.265 0.000 0.842 140 G HN 1.035 nan 8.290 nan 0.000 0.584 141 S N 0.077 115.710 115.700 -0.112 0.000 2.461 141 S HA -0.094 4.376 4.470 -0.001 0.000 0.228 141 S C 2.143 176.671 174.600 -0.121 0.000 1.005 141 S CA 1.026 59.158 58.200 -0.112 0.000 0.942 141 S CB -0.037 63.109 63.200 -0.091 0.000 0.776 141 S HN 0.287 nan 8.310 nan 0.000 0.514 142 V N 2.269 122.132 119.914 -0.085 0.000 2.307 142 V HA -0.138 3.982 4.120 -0.001 0.000 0.245 142 V C 2.873 178.925 176.094 -0.069 0.000 1.045 142 V CA 2.282 64.552 62.300 -0.051 0.000 1.024 142 V CB -1.520 30.282 31.823 -0.036 0.000 0.651 142 V HN 0.563 nan 8.190 nan 0.000 0.449 143 T N -0.551 113.947 114.554 -0.094 0.000 2.821 143 T HA -0.220 4.129 4.350 -0.001 0.000 0.267 143 T C 1.863 176.507 174.700 -0.093 0.000 1.046 143 T CA 1.731 63.776 62.100 -0.092 0.000 1.139 143 T CB -0.182 68.618 68.868 -0.114 0.000 0.871 143 T HN 0.618 nan 8.240 nan 0.000 0.454 144 E N 1.078 121.211 120.200 -0.111 0.000 2.051 144 E HA -0.186 4.164 4.350 -0.001 0.000 0.192 144 E C 2.175 178.710 176.600 -0.109 0.000 0.991 144 E CA 1.043 57.381 56.400 -0.104 0.000 0.799 144 E CB -0.013 29.622 29.700 -0.108 0.000 0.748 144 E HN 0.315 nan 8.360 nan 0.000 0.449 145 N N 0.073 118.680 118.700 -0.154 0.000 2.084 145 N HA -0.139 4.600 4.740 -0.001 0.000 0.190 145 N C 1.960 177.429 175.510 -0.068 0.000 1.030 145 N CA 1.289 54.225 53.050 -0.190 0.000 0.849 145 N CB -0.202 37.991 38.487 -0.489 0.000 1.012 145 N HN 0.077 nan 8.380 nan 0.000 0.423 146 V N 2.107 122.000 119.914 -0.035 0.000 2.343 146 V HA -0.184 3.936 4.120 -0.001 0.000 0.247 146 V C 2.333 178.415 176.094 -0.019 0.000 1.051 146 V CA 1.178 63.474 62.300 -0.006 0.000 1.036 146 V CB -0.423 31.392 31.823 -0.015 0.000 0.654 146 V HN 0.221 nan 8.190 nan 0.000 0.451 147 I N -0.367 120.183 120.570 -0.034 0.000 2.208 147 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 147 I C 2.495 178.598 176.117 -0.024 0.000 1.097 147 I CA 1.776 63.059 61.300 -0.029 0.000 1.363 147 I CB -0.399 37.579 38.000 -0.037 0.000 1.051 147 I HN 0.274 nan 8.210 nan 0.000 0.413 148 K N 0.404 120.784 120.400 -0.032 0.000 2.228 148 K HA -0.063 4.257 4.320 -0.001 0.000 0.202 148 K C 1.945 178.537 176.600 -0.014 0.000 1.051 148 K CA 0.888 57.159 56.287 -0.027 0.000 0.960 148 K CB 0.120 32.595 32.500 -0.042 0.000 0.743 148 K HN 0.272 nan 8.250 nan 0.000 0.458 149 K N -0.096 120.301 120.400 -0.005 0.000 2.313 149 K HA 0.090 4.410 4.320 -0.001 0.000 0.197 149 K C 0.802 177.409 176.600 0.011 0.000 1.061 149 K CA -0.057 56.237 56.287 0.011 0.000 0.980 149 K CB 0.729 33.254 32.500 0.042 0.000 0.888 149 K HN -0.120 nan 8.250 nan 0.000 0.502 150 S N 1.834 117.538 115.700 0.007 0.000 2.584 150 S HA 0.041 4.511 4.470 -0.001 0.000 0.273 150 S C 0.530 175.133 174.600 0.006 0.000 1.311 150 S CA -0.677 57.526 58.200 0.005 0.000 1.034 150 S CB 0.537 63.738 63.200 0.001 0.000 0.939 150 S HN 0.339 nan 8.310 nan 0.000 0.513 151 N N 2.764 121.469 118.700 0.008 0.000 2.268 151 N HA 0.093 4.832 4.740 -0.001 0.000 0.204 151 N C -0.520 175.001 175.510 0.018 0.000 1.124 151 N CA -0.106 52.951 53.050 0.012 0.000 0.838 151 N CB 0.092 38.586 38.487 0.011 0.000 0.994 151 N HN 0.230 nan 8.380 nan 0.000 0.489 152 K N 1.441 121.852 120.400 0.018 0.000 2.144 152 K HA 0.372 4.692 4.320 -0.001 0.000 0.270 152 K C -2.396 174.223 176.600 0.032 0.000 1.005 152 K CA -1.980 54.324 56.287 0.029 0.000 0.932 152 K CB 0.380 32.892 32.500 0.021 0.000 1.021 152 K HN 0.087 nan 8.250 nan 0.000 0.462 153 P HA 0.051 nan 4.420 nan 0.000 0.265 153 P C -0.774 176.539 177.300 0.023 0.000 1.193 153 P CA -0.194 62.943 63.100 0.061 0.000 0.765 153 P CB 0.499 32.276 31.700 0.128 0.000 0.823 154 V N 4.434 124.349 119.914 0.002 0.000 2.483 154 V HA 0.245 4.364 4.120 -0.001 0.000 0.297 154 V C -0.315 175.753 176.094 -0.043 0.000 1.027 154 V CA -0.730 61.551 62.300 -0.031 0.000 0.855 154 V CB 1.738 33.542 31.823 -0.032 0.000 0.995 154 V HN 0.351 nan 8.190 nan 0.000 0.424 155 L N 7.210 128.383 121.223 -0.084 0.000 2.255 155 L HA 0.553 4.893 4.340 -0.001 0.000 0.289 155 L C -0.244 176.560 176.870 -0.110 0.000 1.046 155 L CA 0.179 54.962 54.840 -0.095 0.000 0.816 155 L CB 1.310 43.282 42.059 -0.145 0.000 1.197 155 L HN 0.449 nan 8.230 nan 0.000 0.427 156 V N 6.440 126.299 119.914 -0.091 0.000 2.406 156 V HA 0.334 4.454 4.120 -0.001 0.000 0.272 156 V C 0.039 176.056 176.094 -0.128 0.000 1.043 156 V CA -0.554 61.692 62.300 -0.089 0.000 0.915 156 V CB 1.335 33.122 31.823 -0.061 0.000 0.988 156 V HN 0.509 nan 8.190 nan 0.000 0.466 157 V N 6.386 126.213 119.914 -0.145 0.000 2.370 157 V HA 0.410 4.530 4.120 -0.001 0.000 0.283 157 V C 0.309 176.368 176.094 -0.057 0.000 1.023 157 V CA -1.032 61.148 62.300 -0.201 0.000 0.857 157 V CB 1.539 33.187 31.823 -0.291 0.000 0.985 157 V HN 0.731 nan 8.190 nan 0.000 0.443 158 K N 4.165 124.553 120.400 -0.019 0.000 2.202 158 K HA 0.331 4.650 4.320 -0.001 0.000 0.264 158 K C 0.546 177.182 176.600 0.060 0.000 1.010 158 K CA -0.398 55.917 56.287 0.048 0.000 0.940 158 K CB 0.896 33.422 32.500 0.042 0.000 0.983 158 K HN 0.835 nan 8.250 nan 0.000 0.475 159 R N 0.625 121.175 120.500 0.083 0.000 2.893 159 R HA 0.117 4.457 4.340 -0.001 0.000 0.279 159 R C -0.002 176.298 176.300 -0.000 0.000 1.076 159 R CA -0.217 55.897 56.100 0.023 0.000 1.203 159 R CB 0.269 30.511 30.300 -0.096 0.000 1.137 159 R HN 0.299 nan 8.270 nan 0.000 0.541 160 K N 0.546 120.941 120.400 -0.008 0.000 2.380 160 K HA -0.023 4.296 4.320 -0.001 0.000 0.267 160 K C 0.710 177.296 176.600 -0.022 0.000 0.990 160 K CA -0.110 56.174 56.287 -0.004 0.000 0.946 160 K CB 0.374 32.873 32.500 -0.002 0.000 0.937 160 K HN 0.576 nan 8.250 nan 0.000 0.491 161 N N 0.515 119.209 118.700 -0.010 0.000 2.457 161 N HA -0.055 4.685 4.740 -0.001 0.000 0.180 161 N C 0.261 175.760 175.510 -0.019 0.000 1.050 161 N CA 0.408 53.449 53.050 -0.015 0.000 0.906 161 N CB 0.143 38.628 38.487 -0.003 0.000 0.968 161 N HN 0.312 nan 8.380 nan 0.000 0.445 162 S N 0.000 115.691 115.700 -0.015 0.000 2.498 162 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 162 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 162 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517