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 3f90_1_E DATA FIRST_RESID 2 DATA SEQUENCE SKVLIVFGSS TGNTESIAQK LEELIAAGGH EVTLLNAADA SAENLADGYD DATA SEQUENCE AVLFGCSAWG MEDLEMQDDF LSLFEEFDRI GLAGRKVAAF ASGDQEYEHF DATA SEQUENCE CGAVPAIEER AKELGATIIA EGLKMEGDAS NDPEAVASFA EDVLKQL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.679 174.600 0.131 0.000 1.055 2 S CA 0.000 58.312 58.200 0.186 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 3 K N 1.795 122.242 120.400 0.078 0.000 2.248 3 K HA 0.595 4.914 4.320 -0.000 0.000 0.281 3 K C -0.995 175.726 176.600 0.201 0.000 1.054 3 K CA -0.470 55.887 56.287 0.118 0.000 0.903 3 K CB 1.180 33.688 32.500 0.014 0.000 1.077 3 K HN 0.355 nan 8.250 nan 0.000 0.474 4 V N 4.358 124.387 119.914 0.193 0.000 2.555 4 V HA 0.336 4.455 4.120 -0.000 0.000 0.302 4 V C -0.714 175.390 176.094 0.017 0.000 1.038 4 V CA -1.090 61.261 62.300 0.086 0.000 0.887 4 V CB 1.618 33.435 31.823 -0.010 0.000 0.991 4 V HN 0.545 nan 8.190 nan 0.000 0.434 5 L N 6.334 127.410 121.223 -0.246 0.000 2.298 5 L HA 0.623 4.963 4.340 -0.000 0.000 0.284 5 L C -0.557 176.167 176.870 -0.243 0.000 1.013 5 L CA 0.143 54.698 54.840 -0.474 0.000 0.824 5 L CB 0.954 42.395 42.059 -1.030 0.000 1.221 5 L HN 0.562 nan 8.230 nan 0.000 0.418 6 I N 6.516 127.045 120.570 -0.069 0.000 2.306 6 I HA 0.346 4.516 4.170 -0.000 0.000 0.288 6 I C -0.634 175.587 176.117 0.174 0.000 1.036 6 I CA -0.758 60.608 61.300 0.110 0.000 1.221 6 I CB 1.180 39.304 38.000 0.206 0.000 1.385 6 I HN 0.265 nan 8.210 nan 0.000 0.472 7 V N 6.854 126.835 119.914 0.112 0.000 2.435 7 V HA 0.562 4.682 4.120 -0.000 0.000 0.290 7 V C -0.341 175.949 176.094 0.327 0.000 1.030 7 V CA -0.684 61.673 62.300 0.095 0.000 0.881 7 V CB 1.073 32.922 31.823 0.043 0.000 0.983 7 V HN 0.574 nan 8.190 nan 0.000 0.445 8 F N 0.989 121.084 119.950 0.242 0.000 2.613 8 F HA 0.941 5.468 4.527 -0.000 0.000 0.310 8 F C 0.118 176.057 175.800 0.231 0.000 1.085 8 F CA -1.193 56.932 58.000 0.207 0.000 0.945 8 F CB 1.898 41.008 39.000 0.184 0.000 1.298 8 F HN 0.628 nan 8.300 nan 0.000 0.455 9 G N 0.870 109.903 108.800 0.388 0.000 2.533 9 G HA2 0.497 4.457 3.960 -0.000 0.000 0.310 9 G HA3 0.497 4.457 3.960 -0.000 0.000 0.310 9 G C -1.643 173.429 174.900 0.288 0.000 1.266 9 G CA -0.736 44.547 45.100 0.304 0.000 0.967 9 G HN 0.779 nan 8.290 nan 0.000 0.493 10 S N 1.470 117.366 115.700 0.327 0.000 2.532 10 S HA 0.579 5.049 4.470 -0.000 0.000 0.299 10 S C 0.790 175.509 174.600 0.199 0.000 1.105 10 S CA -0.582 57.781 58.200 0.271 0.000 1.018 10 S CB 1.914 65.276 63.200 0.270 0.000 1.021 10 S HN 0.383 nan 8.310 nan 0.000 0.483 11 S N 1.687 117.519 115.700 0.220 0.000 2.499 11 S HA 0.048 4.518 4.470 -0.000 0.000 0.225 11 S C 1.629 176.315 174.600 0.143 0.000 1.050 11 S CA 0.812 59.069 58.200 0.094 0.000 0.928 11 S CB 0.294 63.388 63.200 -0.176 0.000 0.803 11 S HN 0.909 nan 8.310 nan 0.000 0.506 12 T N -2.337 112.361 114.554 0.239 0.000 3.040 12 T HA 0.499 4.849 4.350 -0.000 0.000 0.266 12 T C 1.264 176.036 174.700 0.120 0.000 1.005 12 T CA 0.800 63.003 62.100 0.172 0.000 0.906 12 T CB 0.767 69.757 68.868 0.202 0.000 1.082 12 T HN 0.455 nan 8.240 nan 0.000 0.531 13 G N 1.599 110.472 108.800 0.121 0.000 2.195 13 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.224 13 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.224 13 G C 0.756 175.677 174.900 0.034 0.000 0.990 13 G CA 0.256 45.401 45.100 0.075 0.000 0.639 13 G HN 0.528 nan 8.290 nan 0.000 0.514 14 N N 0.459 119.187 118.700 0.046 0.000 2.106 14 N HA 0.011 4.751 4.740 -0.000 0.000 0.188 14 N C 2.230 177.741 175.510 0.001 0.000 1.029 14 N CA 2.035 55.094 53.050 0.014 0.000 0.848 14 N CB -0.319 38.175 38.487 0.011 0.000 1.007 14 N HN 0.369 nan 8.380 nan 0.000 0.423 15 T N 0.314 114.882 114.554 0.023 0.000 2.833 15 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 15 T C 1.637 176.308 174.700 -0.048 0.000 1.054 15 T CA 1.049 63.178 62.100 0.049 0.000 1.135 15 T CB -0.221 68.670 68.868 0.037 0.000 0.869 15 T HN 0.362 nan 8.240 nan 0.000 0.466 16 E N 0.957 121.050 120.200 -0.177 0.000 2.077 16 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 16 E C 2.374 178.724 176.600 -0.418 0.000 0.989 16 E CA 1.340 57.380 56.400 -0.601 0.000 0.800 16 E CB -0.152 29.399 29.700 -0.249 0.000 0.746 16 E HN 0.476 nan 8.360 nan 0.000 0.452 17 S N -0.032 115.558 115.700 -0.182 0.000 2.402 17 S HA -0.088 4.382 4.470 -0.000 0.000 0.229 17 S C 1.969 176.497 174.600 -0.120 0.000 1.021 17 S CA 0.880 59.007 58.200 -0.121 0.000 0.974 17 S CB -0.348 62.816 63.200 -0.059 0.000 0.800 17 S HN 0.374 nan 8.310 nan 0.000 0.484 18 I N 1.611 122.120 120.570 -0.101 0.000 2.439 18 I HA -0.024 4.146 4.170 -0.000 0.000 0.251 18 I C 2.899 178.867 176.117 -0.248 0.000 1.139 18 I CA 0.948 62.170 61.300 -0.129 0.000 1.438 18 I CB -0.524 37.444 38.000 -0.053 0.000 1.085 18 I HN 0.434 nan 8.210 nan 0.000 0.427 19 A N 0.419 123.111 122.820 -0.213 0.000 1.929 19 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 19 A C 2.258 179.735 177.584 -0.177 0.000 1.176 19 A CA 1.074 52.978 52.037 -0.222 0.000 0.628 19 A CB -0.404 18.465 19.000 -0.218 0.000 0.816 19 A HN 0.414 nan 8.150 nan 0.000 0.444 20 Q N -0.493 119.191 119.800 -0.192 0.000 2.020 20 Q HA -0.225 4.114 4.340 -0.000 0.000 0.202 20 Q C 2.183 178.138 176.000 -0.075 0.000 0.982 20 Q CA 1.731 57.472 55.803 -0.103 0.000 0.838 20 Q CB -0.220 28.464 28.738 -0.091 0.000 0.899 20 Q HN 0.433 nan 8.270 nan 0.000 0.423 21 K N 1.286 121.630 120.400 -0.093 0.000 1.991 21 K HA -0.129 4.190 4.320 -0.000 0.000 0.212 21 K C 1.883 178.439 176.600 -0.072 0.000 1.049 21 K CA 1.385 57.628 56.287 -0.073 0.000 0.932 21 K CB -0.678 31.776 32.500 -0.077 0.000 0.717 21 K HN 0.147 nan 8.250 nan 0.000 0.441 22 L N 0.722 121.872 121.223 -0.122 0.000 2.051 22 L HA -0.256 4.084 4.340 -0.000 0.000 0.214 22 L C 2.603 179.443 176.870 -0.049 0.000 1.076 22 L CA 2.038 56.816 54.840 -0.105 0.000 0.758 22 L CB -0.578 41.352 42.059 -0.216 0.000 0.890 22 L HN 0.451 nan 8.230 nan 0.000 0.433 23 E N 0.313 120.491 120.200 -0.038 0.000 2.070 23 E HA -0.316 4.034 4.350 -0.000 0.000 0.197 23 E C 2.115 178.722 176.600 0.012 0.000 1.004 23 E CA 1.760 58.163 56.400 0.005 0.000 0.805 23 E CB -0.066 29.648 29.700 0.023 0.000 0.744 23 E HN 0.502 nan 8.360 nan 0.000 0.451 24 E N 0.277 120.476 120.200 -0.001 0.000 2.051 24 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 24 E C 2.293 178.899 176.600 0.009 0.000 0.991 24 E CA 1.224 57.627 56.400 0.005 0.000 0.799 24 E CB -0.099 29.599 29.700 -0.004 0.000 0.748 24 E HN 0.373 nan 8.360 nan 0.000 0.449 25 L N 0.577 121.801 121.223 0.003 0.000 2.217 25 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 25 L C 2.438 179.325 176.870 0.028 0.000 1.107 25 L CA 0.576 55.422 54.840 0.009 0.000 0.783 25 L CB -0.193 41.867 42.059 0.001 0.000 0.919 25 L HN 0.239 nan 8.230 nan 0.000 0.442 26 I N -0.402 120.189 120.570 0.034 0.000 2.716 26 I HA -0.103 4.067 4.170 -0.000 0.000 0.259 26 I C 2.699 178.897 176.117 0.136 0.000 1.172 26 I CA 0.639 61.983 61.300 0.073 0.000 1.478 26 I CB -0.263 37.753 38.000 0.028 0.000 1.104 26 I HN 0.137 nan 8.210 nan 0.000 0.439 27 A N 1.090 123.961 122.820 0.085 0.000 1.897 27 A HA -0.061 4.258 4.320 -0.000 0.000 0.215 27 A C 2.528 180.132 177.584 0.033 0.000 1.181 27 A CA 1.492 53.572 52.037 0.072 0.000 0.620 27 A CB -0.675 18.354 19.000 0.048 0.000 0.821 27 A HN 0.370 nan 8.150 nan 0.000 0.443 28 A N -0.507 122.328 122.820 0.026 0.000 2.076 28 A HA 0.107 4.427 4.320 -0.000 0.000 0.220 28 A C 2.071 179.652 177.584 -0.005 0.000 1.160 28 A CA 1.649 53.689 52.037 0.006 0.000 0.653 28 A CB -1.015 17.990 19.000 0.008 0.000 0.801 28 A HN 0.783 nan 8.150 nan 0.000 0.455 29 G N -1.636 107.178 108.800 0.023 0.000 2.985 29 G HA2 0.388 4.348 3.960 -0.000 0.000 0.209 29 G HA3 0.388 4.348 3.960 -0.000 0.000 0.209 29 G C 0.957 175.737 174.900 -0.199 0.000 1.165 29 G CA 0.468 45.574 45.100 0.011 0.000 0.776 29 G HN 1.626 nan 8.290 nan 0.000 0.541 30 G N 0.291 108.955 108.800 -0.227 0.000 2.414 30 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.256 30 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.256 30 G C -0.360 174.163 174.900 -0.628 0.000 1.128 30 G CA -0.204 44.678 45.100 -0.365 0.000 0.944 30 G HN 0.637 nan 8.290 nan 0.000 0.500 31 H N -0.805 118.269 119.070 0.006 0.000 2.980 31 H HA 0.495 5.050 4.556 -0.000 0.000 0.367 31 H C -0.580 174.761 175.328 0.021 0.000 1.206 31 H CA -0.774 55.281 56.048 0.012 0.000 1.126 31 H CB 1.667 31.437 29.762 0.013 0.000 1.838 31 H HN 0.299 nan 8.280 nan 0.000 0.552 32 E N 1.164 121.465 120.200 0.169 0.000 2.167 32 E HA 0.425 4.775 4.350 -0.000 0.000 0.284 32 E C -0.683 175.998 176.600 0.136 0.000 1.016 32 E CA -0.455 56.015 56.400 0.116 0.000 0.817 32 E CB 1.562 31.311 29.700 0.081 0.000 1.080 32 E HN 0.152 nan 8.360 nan 0.000 0.397 33 V N 3.100 123.084 119.914 0.118 0.000 2.604 33 V HA 0.439 4.558 4.120 -0.000 0.000 0.305 33 V C -0.156 176.011 176.094 0.121 0.000 1.043 33 V CA -0.783 61.585 62.300 0.114 0.000 0.888 33 V CB 2.244 34.116 31.823 0.082 0.000 0.995 33 V HN 0.653 nan 8.190 nan 0.000 0.429 34 T N 5.684 120.318 114.554 0.134 0.000 2.770 34 T HA 0.513 4.862 4.350 -0.000 0.000 0.283 34 T C -0.726 174.022 174.700 0.080 0.000 0.988 34 T CA -0.289 61.885 62.100 0.123 0.000 0.957 34 T CB 1.160 70.144 68.868 0.193 0.000 0.930 34 T HN 0.319 nan 8.240 nan 0.000 0.443 35 L N 4.930 126.222 121.223 0.114 0.000 2.264 35 L HA 0.591 4.931 4.340 -0.000 0.000 0.289 35 L C -0.860 176.094 176.870 0.141 0.000 1.044 35 L CA -0.550 54.402 54.840 0.187 0.000 0.807 35 L CB 0.639 42.837 42.059 0.231 0.000 1.192 35 L HN 0.557 nan 8.230 nan 0.000 0.425 36 L N 5.184 126.448 121.223 0.068 0.000 2.409 36 L HA 0.465 4.805 4.340 -0.000 0.000 0.272 36 L C -0.662 175.889 176.870 -0.532 0.000 0.980 36 L CA -0.541 54.222 54.840 -0.128 0.000 0.826 36 L CB 1.859 43.849 42.059 -0.115 0.000 1.268 36 L HN 0.615 nan 8.230 nan 0.000 0.407 37 N N 2.499 120.876 118.700 -0.538 0.000 2.514 37 N HA 0.196 4.936 4.740 -0.000 0.000 0.277 37 N C 0.582 175.863 175.510 -0.381 0.000 1.126 37 N CA 0.367 52.967 53.050 -0.751 0.000 0.978 37 N CB 2.148 40.433 38.487 -0.337 0.000 1.106 37 N HN 0.787 nan 8.380 nan 0.000 0.461 38 A N 3.131 125.765 122.820 -0.311 0.000 2.172 38 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 38 A C 1.760 179.296 177.584 -0.080 0.000 1.154 38 A CA 1.439 53.405 52.037 -0.117 0.000 0.701 38 A CB -0.283 18.733 19.000 0.028 0.000 0.789 38 A HN 0.730 nan 8.150 nan 0.000 0.465 39 A N -0.791 121.982 122.820 -0.079 0.000 2.132 39 A HA 0.051 4.370 4.320 -0.000 0.000 0.213 39 A C 1.301 178.855 177.584 -0.050 0.000 1.154 39 A CA 1.125 53.133 52.037 -0.048 0.000 0.753 39 A CB -0.029 18.954 19.000 -0.028 0.000 0.826 39 A HN 0.353 nan 8.150 nan 0.000 0.469 40 D N -0.089 120.269 120.400 -0.070 0.000 2.369 40 D HA 0.340 4.980 4.640 -0.000 0.000 0.211 40 D C 0.616 176.884 176.300 -0.052 0.000 1.077 40 D CA 0.540 54.508 54.000 -0.053 0.000 0.842 40 D CB 0.419 41.188 40.800 -0.052 0.000 0.947 40 D HN 0.396 nan 8.370 nan 0.000 0.509 41 A N 0.203 122.985 122.820 -0.064 0.000 2.279 41 A HA 0.606 4.926 4.320 -0.000 0.000 0.303 41 A C 0.070 177.630 177.584 -0.039 0.000 1.108 41 A CA -0.332 51.672 52.037 -0.055 0.000 0.830 41 A CB 0.996 19.953 19.000 -0.071 0.000 1.106 41 A HN -0.042 nan 8.150 nan 0.000 0.493 42 S N 0.408 116.092 115.700 -0.027 0.000 2.596 42 S HA 0.488 4.958 4.470 -0.000 0.000 0.318 42 S C 1.058 175.648 174.600 -0.017 0.000 1.097 42 S CA -0.029 58.159 58.200 -0.020 0.000 1.080 42 S CB 1.566 64.759 63.200 -0.011 0.000 0.991 42 S HN 1.152 nan 8.310 nan 0.000 0.471 43 A N 2.472 125.280 122.820 -0.020 0.000 1.873 43 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 43 A C 1.101 178.677 177.584 -0.013 0.000 1.193 43 A CA 1.326 53.353 52.037 -0.017 0.000 0.629 43 A CB -0.607 18.382 19.000 -0.018 0.000 0.826 43 A HN 0.747 nan 8.150 nan 0.000 0.447 44 E N 1.079 121.272 120.200 -0.012 0.000 2.614 44 E HA -0.003 4.347 4.350 -0.000 0.000 0.245 44 E C -0.214 176.386 176.600 0.000 0.000 1.039 44 E CA 0.604 56.999 56.400 -0.008 0.000 0.948 44 E CB -0.570 29.126 29.700 -0.008 0.000 0.937 44 E HN 0.379 nan 8.360 nan 0.000 0.498 45 N N 2.797 121.498 118.700 0.002 0.000 2.735 45 N HA -0.240 4.500 4.740 -0.000 0.000 0.248 45 N C 0.348 175.879 175.510 0.033 0.000 1.083 45 N CA 0.887 53.946 53.050 0.014 0.000 0.703 45 N CB -1.355 37.139 38.487 0.013 0.000 1.005 45 N HN 0.523 nan 8.380 nan 0.000 0.550 46 L N -0.357 120.881 121.223 0.025 0.000 2.109 46 L HA 0.091 4.431 4.340 -0.000 0.000 0.207 46 L C 2.036 178.954 176.870 0.079 0.000 1.086 46 L CA 2.358 57.218 54.840 0.033 0.000 0.760 46 L CB -0.282 41.776 42.059 -0.002 0.000 0.910 46 L HN 0.341 nan 8.230 nan 0.000 0.437 47 A N -1.691 121.173 122.820 0.074 0.000 2.169 47 A HA 0.018 4.338 4.320 -0.000 0.000 0.212 47 A C 0.450 178.180 177.584 0.245 0.000 1.153 47 A CA -0.035 52.083 52.037 0.135 0.000 0.756 47 A CB -0.723 18.307 19.000 0.050 0.000 0.813 47 A HN 0.410 nan 8.150 nan 0.000 0.471 48 D N 0.420 120.907 120.400 0.145 0.000 2.570 48 D HA 0.333 4.973 4.640 -0.000 0.000 0.243 48 D C 1.298 177.598 176.300 0.001 0.000 1.171 48 D CA 1.880 55.920 54.000 0.067 0.000 0.879 48 D CB -0.020 40.800 40.800 0.033 0.000 1.143 48 D HN 0.510 nan 8.370 nan 0.000 0.511 49 G N 1.995 110.765 108.800 -0.049 0.000 2.157 49 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.239 49 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.239 49 G C -0.143 174.593 174.900 -0.274 0.000 0.982 49 G CA -0.347 44.647 45.100 -0.176 0.000 0.650 49 G HN 0.492 nan 8.290 nan 0.000 0.527 50 Y N 1.146 121.434 120.300 -0.020 0.000 2.331 50 Y HA 0.374 4.924 4.550 -0.000 0.000 0.338 50 Y C 1.293 177.175 175.900 -0.030 0.000 0.976 50 Y CA -0.648 57.435 58.100 -0.027 0.000 1.137 50 Y CB 1.226 39.661 38.460 -0.041 0.000 1.172 50 Y HN 0.059 nan 8.280 nan 0.000 0.478 51 D N 2.602 123.070 120.400 0.114 0.000 2.178 51 D HA -0.043 4.597 4.640 -0.000 0.000 0.201 51 D C 0.328 176.651 176.300 0.037 0.000 0.980 51 D CA 1.130 55.160 54.000 0.051 0.000 0.842 51 D CB 0.404 41.218 40.800 0.023 0.000 0.948 51 D HN 0.530 nan 8.370 nan 0.000 0.472 52 A N -0.224 122.623 122.820 0.046 0.000 2.604 52 A HA 0.525 4.845 4.320 -0.000 0.000 0.295 52 A C -1.399 176.145 177.584 -0.067 0.000 1.067 52 A CA -0.556 51.474 52.037 -0.012 0.000 0.683 52 A CB 2.040 21.011 19.000 -0.049 0.000 1.281 52 A HN -0.098 nan 8.150 nan 0.000 0.407 53 V N 2.179 122.014 119.914 -0.131 0.000 2.569 53 V HA 0.410 4.530 4.120 -0.000 0.000 0.301 53 V C -0.710 175.179 176.094 -0.342 0.000 1.044 53 V CA -0.287 61.818 62.300 -0.325 0.000 0.874 53 V CB 1.467 33.000 31.823 -0.484 0.000 1.002 53 V HN 0.737 nan 8.190 nan 0.000 0.424 54 L N 5.073 126.157 121.223 -0.232 0.000 2.275 54 L HA 0.598 4.938 4.340 -0.000 0.000 0.288 54 L C -0.895 175.982 176.870 0.013 0.000 1.046 54 L CA -0.187 54.685 54.840 0.053 0.000 0.805 54 L CB 1.030 43.265 42.059 0.294 0.000 1.193 54 L HN 0.458 nan 8.230 nan 0.000 0.426 55 F N 0.985 121.143 119.950 0.347 0.000 2.415 55 F HA 0.576 5.103 4.527 -0.000 0.000 0.348 55 F C 0.939 176.596 175.800 -0.239 0.000 1.119 55 F CA -0.529 57.635 58.000 0.273 0.000 1.069 55 F CB 1.843 41.127 39.000 0.472 0.000 1.124 55 F HN 0.433 nan 8.300 nan 0.000 0.472 56 G N 1.482 110.083 108.800 -0.331 0.000 2.470 56 G HA2 0.508 4.468 3.960 -0.000 0.000 0.320 56 G HA3 0.508 4.468 3.960 -0.000 0.000 0.320 56 G C -1.921 172.555 174.900 -0.707 0.000 1.245 56 G CA -0.623 43.722 45.100 -1.258 0.000 0.935 56 G HN 0.849 nan 8.290 nan 0.000 0.476 57 C N 3.210 122.032 119.300 -0.796 0.000 2.727 57 C HA 0.672 5.132 4.460 -0.000 0.000 0.369 57 C C 0.488 175.217 174.990 -0.434 0.000 1.067 57 C CA -0.741 57.850 59.018 -0.712 0.000 1.273 57 C CB -0.064 26.884 27.740 -1.320 0.000 1.778 57 C HN 1.014 nan 8.230 nan 0.000 0.467 58 S N 4.338 119.916 115.700 -0.203 0.000 2.593 58 S HA 0.687 5.157 4.470 -0.000 0.000 0.269 58 S C 0.196 174.655 174.600 -0.236 0.000 1.334 58 S CA -0.042 58.044 58.200 -0.189 0.000 1.015 58 S CB 1.240 64.439 63.200 -0.002 0.000 0.912 58 S HN 1.682 nan 8.310 nan 0.000 0.541 59 A N 1.219 123.750 122.820 -0.481 0.000 2.290 59 A HA 0.610 4.930 4.320 -0.000 0.000 0.310 59 A C -1.168 175.955 177.584 -0.768 0.000 1.202 59 A CA -0.831 50.926 52.037 -0.467 0.000 0.837 59 A CB -0.084 18.655 19.000 -0.433 0.000 1.139 59 A HN 0.848 nan 8.150 nan 0.000 0.509 60 W N 2.091 123.270 121.300 -0.203 0.000 2.563 60 W HA 0.470 5.131 4.660 0.000 0.000 0.301 60 W C 1.001 177.420 176.519 -0.167 0.000 1.006 60 W CA -0.269 56.961 57.345 -0.192 0.000 1.382 60 W CB 1.518 30.898 29.460 -0.133 0.000 1.262 60 W HN 0.868 nan 8.180 nan 0.000 0.403 61 G N 1.693 110.444 108.800 -0.081 0.000 2.484 61 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.218 61 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.218 61 G C 1.027 175.944 174.900 0.029 0.000 1.130 61 G CA 0.836 45.915 45.100 -0.035 0.000 0.784 61 G HN 0.216 nan 8.290 nan 0.000 0.543 62 M N 0.081 119.713 119.600 0.053 0.000 2.293 62 M HA 0.287 4.766 4.480 -0.000 0.000 0.210 62 M C 1.956 178.287 176.300 0.051 0.000 0.932 62 M CA -0.149 55.188 55.300 0.061 0.000 1.838 62 M CB -1.106 31.539 32.600 0.076 0.000 1.099 62 M HN 0.137 nan 8.290 nan 0.000 0.890 63 E N 0.362 120.586 120.200 0.040 0.000 2.271 63 E HA -0.250 4.100 4.350 -0.000 0.000 0.209 63 E C -0.188 176.416 176.600 0.006 0.000 1.046 63 E CA 1.689 58.099 56.400 0.016 0.000 0.840 63 E CB -0.246 29.455 29.700 0.001 0.000 0.738 63 E HN 0.441 nan 8.360 nan 0.000 0.470 64 D N -0.008 120.400 120.400 0.013 0.000 3.134 64 D HA 0.147 4.787 4.640 -0.000 0.000 0.248 64 D C 0.097 176.402 176.300 0.007 0.000 1.273 64 D CA 0.036 54.032 54.000 -0.007 0.000 0.904 64 D CB -0.251 40.523 40.800 -0.044 0.000 1.089 64 D HN 0.123 nan 8.370 nan 0.000 0.478 65 L N 0.002 121.227 121.223 0.005 0.000 3.991 65 L HA -0.345 3.995 4.340 -0.000 0.000 0.437 65 L C 0.848 177.712 176.870 -0.009 0.000 1.138 65 L CA 0.489 55.329 54.840 0.000 0.000 0.964 65 L CB -1.803 40.257 42.059 0.002 0.000 1.867 65 L HN 0.368 nan 8.230 nan 0.000 1.028 66 E N -1.487 118.714 120.200 0.002 0.000 2.805 66 E HA -0.250 4.100 4.350 -0.000 0.000 0.266 66 E C 0.348 176.926 176.600 -0.036 0.000 1.092 66 E CA 1.378 57.773 56.400 -0.008 0.000 0.781 66 E CB -0.221 29.456 29.700 -0.039 0.000 1.379 66 E HN 0.661 nan 8.360 nan 0.000 0.433 67 M N -0.328 119.265 119.600 -0.011 0.000 2.796 67 M HA 0.292 4.772 4.480 -0.000 0.000 0.303 67 M C -0.133 176.227 176.300 0.099 0.000 1.240 67 M CA -0.849 54.443 55.300 -0.014 0.000 0.831 67 M CB 1.696 34.251 32.600 -0.074 0.000 1.750 67 M HN -0.079 nan 8.290 nan 0.000 0.484 68 Q N 1.670 121.552 119.800 0.136 0.000 2.297 68 Q HA -0.015 4.324 4.340 -0.000 0.000 0.267 68 Q C -0.150 175.864 176.000 0.023 0.000 1.006 68 Q CA 0.520 56.378 55.803 0.092 0.000 0.896 68 Q CB 0.850 29.688 28.738 0.166 0.000 1.186 68 Q HN 0.608 nan 8.270 nan 0.000 0.392 69 D N 3.219 123.555 120.400 -0.106 0.000 3.146 69 D HA -0.291 4.349 4.640 -0.000 0.000 0.362 69 D C 0.813 177.111 176.300 -0.004 0.000 1.082 69 D CA 2.383 56.336 54.000 -0.079 0.000 1.135 69 D CB 0.134 40.853 40.800 -0.135 0.000 1.068 69 D HN 0.668 nan 8.370 nan 0.000 0.500 70 D N -1.195 119.213 120.400 0.013 0.000 2.218 70 D HA -0.119 4.521 4.640 -0.000 0.000 0.204 70 D C 2.039 178.377 176.300 0.063 0.000 0.976 70 D CA 0.373 54.389 54.000 0.026 0.000 0.853 70 D CB -0.389 40.424 40.800 0.022 0.000 0.939 70 D HN 0.295 nan 8.370 nan 0.000 0.481 71 F N 1.283 121.229 119.950 -0.007 0.000 2.270 71 F HA -0.019 4.507 4.527 -0.000 0.000 0.295 71 F C 2.095 177.910 175.800 0.024 0.000 1.087 71 F CA 0.304 58.315 58.000 0.018 0.000 1.365 71 F CB 0.046 39.044 39.000 -0.003 0.000 1.056 71 F HN -0.154 nan 8.300 nan 0.000 0.506 72 L N -0.227 121.120 121.223 0.207 0.000 2.081 72 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 72 L C 2.153 179.062 176.870 0.065 0.000 1.080 72 L CA 2.155 57.076 54.840 0.134 0.000 0.754 72 L CB -1.004 41.098 42.059 0.071 0.000 0.893 72 L HN 0.183 nan 8.230 nan 0.000 0.433 73 S N 0.167 115.874 115.700 0.011 0.000 2.356 73 S HA -0.184 4.285 4.470 -0.000 0.000 0.223 73 S C 1.784 176.351 174.600 -0.054 0.000 1.032 73 S CA 1.316 59.503 58.200 -0.022 0.000 1.005 73 S CB -0.428 62.754 63.200 -0.029 0.000 0.867 73 S HN 0.390 nan 8.310 nan 0.000 0.449 74 L N 1.203 122.352 121.223 -0.125 0.000 1.976 74 L HA 0.019 4.358 4.340 -0.000 0.000 0.209 74 L C 1.991 178.808 176.870 -0.088 0.000 1.071 74 L CA 1.665 56.409 54.840 -0.159 0.000 0.746 74 L CB -1.118 40.735 42.059 -0.342 0.000 0.890 74 L HN 0.254 nan 8.230 nan 0.000 0.432 75 F N 1.103 120.807 119.950 -0.411 0.000 2.063 75 F HA -0.317 4.210 4.527 -0.001 0.000 0.298 75 F C 2.437 178.065 175.800 -0.287 0.000 1.109 75 F CA 2.338 60.027 58.000 -0.517 0.000 1.212 75 F CB -0.547 38.188 39.000 -0.442 0.000 0.973 75 F HN 0.298 nan 8.300 nan 0.000 0.480 76 E N -0.492 119.629 120.200 -0.132 0.000 2.339 76 E HA -0.241 4.109 4.350 -0.000 0.000 0.201 76 E C 0.866 177.371 176.600 -0.157 0.000 1.015 76 E CA 1.402 57.708 56.400 -0.158 0.000 0.841 76 E CB -0.261 29.413 29.700 -0.044 0.000 0.754 76 E HN 0.612 nan 8.360 nan 0.000 0.508 77 E N -0.688 119.451 120.200 -0.102 0.000 2.989 77 E HA 0.050 4.400 4.350 -0.000 0.000 0.207 77 E C 0.232 176.844 176.600 0.020 0.000 0.989 77 E CA -0.380 55.992 56.400 -0.047 0.000 1.186 77 E CB 0.280 29.961 29.700 -0.032 0.000 1.141 77 E HN 0.097 nan 8.360 nan 0.000 0.454 78 F N 2.524 122.295 119.950 -0.300 0.000 2.161 78 F HA -0.189 4.338 4.527 -0.001 0.000 0.300 78 F C 2.085 177.784 175.800 -0.167 0.000 1.089 78 F CA 1.699 59.527 58.000 -0.286 0.000 1.282 78 F CB -0.081 38.646 39.000 -0.455 0.000 1.010 78 F HN 0.233 nan 8.300 nan 0.000 0.485 79 D N -0.843 119.558 120.400 0.003 0.000 2.378 79 D HA -0.128 4.512 4.640 -0.000 0.000 0.227 79 D C 1.663 177.943 176.300 -0.034 0.000 1.012 79 D CA 0.645 54.629 54.000 -0.027 0.000 0.905 79 D CB -0.590 40.193 40.800 -0.029 0.000 0.895 79 D HN 0.266 nan 8.370 nan 0.000 0.532 80 R N -0.178 120.302 120.500 -0.034 0.000 2.312 80 R HA 0.314 4.654 4.340 -0.000 0.000 0.205 80 R C 1.974 178.254 176.300 -0.033 0.000 0.904 80 R CA -0.120 55.963 56.100 -0.029 0.000 1.052 80 R CB 0.323 30.609 30.300 -0.023 0.000 1.014 80 R HN 0.267 nan 8.270 nan 0.000 0.503 81 I N 0.212 120.747 120.570 -0.059 0.000 2.353 81 I HA -0.056 4.113 4.170 -0.000 0.000 0.248 81 I C 1.104 177.200 176.117 -0.035 0.000 1.119 81 I CA 1.305 62.569 61.300 -0.060 0.000 1.417 81 I CB -0.193 37.728 38.000 -0.132 0.000 1.078 81 I HN 0.368 nan 8.210 nan 0.000 0.421 82 G N 1.048 109.824 108.800 -0.041 0.000 2.215 82 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.198 82 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.198 82 G C 0.531 175.423 174.900 -0.014 0.000 1.047 82 G CA -0.240 44.850 45.100 -0.017 0.000 0.747 82 G HN 0.286 nan 8.290 nan 0.000 0.495 83 L N -0.005 121.196 121.223 -0.037 0.000 2.465 83 L HA 0.268 4.608 4.340 -0.000 0.000 0.224 83 L C 2.158 179.031 176.870 0.005 0.000 1.145 83 L CA 0.687 55.515 54.840 -0.020 0.000 0.834 83 L CB -0.199 41.820 42.059 -0.066 0.000 0.944 83 L HN 0.617 nan 8.230 nan 0.000 0.451 84 A N 0.348 123.168 122.820 0.001 0.000 2.548 84 A HA 0.352 4.672 4.320 -0.000 0.000 0.247 84 A C 1.466 179.058 177.584 0.015 0.000 1.067 84 A CA 0.580 52.623 52.037 0.009 0.000 0.757 84 A CB -0.335 18.668 19.000 0.005 0.000 0.996 84 A HN 0.555 nan 8.150 nan 0.000 0.504 85 G N 2.254 111.066 108.800 0.019 0.000 2.179 85 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 85 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 85 G C 0.293 175.205 174.900 0.021 0.000 1.010 85 G CA 0.896 46.007 45.100 0.019 0.000 0.736 85 G HN 0.973 nan 8.290 nan 0.000 0.513 86 R N -0.622 119.894 120.500 0.027 0.000 2.787 86 R HA 0.567 4.907 4.340 -0.000 0.000 0.271 86 R C 0.017 176.337 176.300 0.033 0.000 0.993 86 R CA -0.963 55.154 56.100 0.029 0.000 0.993 86 R CB 1.232 31.551 30.300 0.033 0.000 1.155 86 R HN 0.164 nan 8.270 nan 0.000 0.486 87 K N 0.992 121.405 120.400 0.023 0.000 2.276 87 K HA 0.374 4.693 4.320 -0.000 0.000 0.283 87 K C -0.755 175.865 176.600 0.033 0.000 1.044 87 K CA -0.305 55.994 56.287 0.020 0.000 0.944 87 K CB 1.298 33.793 32.500 -0.008 0.000 1.012 87 K HN 0.130 nan 8.250 nan 0.000 0.472 88 V N 1.232 121.190 119.914 0.073 0.000 3.007 88 V HA 0.809 4.928 4.120 -0.000 0.000 0.311 88 V C -1.048 175.152 176.094 0.176 0.000 1.120 88 V CA -0.785 61.600 62.300 0.141 0.000 0.980 88 V CB 2.008 33.979 31.823 0.246 0.000 1.033 88 V HN 0.958 nan 8.190 nan 0.000 0.429 89 A N 2.213 125.191 122.820 0.263 0.000 2.610 89 A HA 1.036 5.355 4.320 -0.000 0.000 0.291 89 A C -1.104 176.810 177.584 0.550 0.000 1.086 89 A CA -0.117 52.132 52.037 0.353 0.000 0.677 89 A CB 1.897 21.024 19.000 0.212 0.000 1.278 89 A HN 1.874 nan 8.150 nan 0.000 0.414 90 A N 0.167 123.338 122.820 0.586 0.000 2.414 90 A HA 0.948 5.268 4.320 -0.000 0.000 0.306 90 A C -0.830 176.881 177.584 0.211 0.000 1.054 90 A CA -0.425 51.845 52.037 0.388 0.000 0.724 90 A CB 0.738 19.863 19.000 0.208 0.000 1.267 90 A HN 2.011 nan 8.150 nan 0.000 0.418 91 F N -0.740 119.094 119.950 -0.194 0.000 2.650 91 F HA 0.974 5.501 4.527 -0.000 0.000 0.320 91 F C -0.269 175.349 175.800 -0.303 0.000 1.091 91 F CA -0.994 56.729 58.000 -0.462 0.000 0.962 91 F CB 1.436 39.966 39.000 -0.783 0.000 1.363 91 F HN 1.217 nan 8.300 nan 0.000 0.482 92 A N 0.670 123.349 122.820 -0.234 0.000 2.599 92 A HA 0.664 4.984 4.320 -0.000 0.000 0.294 92 A C -1.612 175.834 177.584 -0.230 0.000 1.055 92 A CA -0.420 51.423 52.037 -0.323 0.000 0.683 92 A CB 1.177 19.932 19.000 -0.408 0.000 1.278 92 A HN 1.161 nan 8.150 nan 0.000 0.412 93 S N -0.508 115.058 115.700 -0.222 0.000 2.537 93 S HA 0.881 5.351 4.470 -0.000 0.000 0.301 93 S C 0.204 174.621 174.600 -0.305 0.000 1.092 93 S CA 0.425 58.509 58.200 -0.193 0.000 1.048 93 S CB 1.372 64.516 63.200 -0.094 0.000 1.053 93 S HN 2.254 nan 8.310 nan 0.000 0.501 94 G N 1.863 110.510 108.800 -0.255 0.000 2.570 94 G HA2 0.448 4.408 3.960 -0.000 0.000 0.310 94 G HA3 0.448 4.408 3.960 -0.000 0.000 0.310 94 G C -2.198 172.769 174.900 0.112 0.000 1.266 94 G CA -0.427 44.520 45.100 -0.255 0.000 0.825 94 G HN 0.600 nan 8.290 nan 0.000 0.483 95 D N -0.597 119.978 120.400 0.292 0.000 2.863 95 D HA 0.292 4.932 4.640 -0.000 0.000 0.245 95 D C 0.835 177.389 176.300 0.424 0.000 1.211 95 D CA -0.470 53.748 54.000 0.364 0.000 0.888 95 D CB 2.294 43.281 40.800 0.311 0.000 1.483 95 D HN 0.212 nan 8.370 nan 0.000 0.533 96 Q N 1.742 121.570 119.800 0.047 0.000 2.291 96 Q HA -0.113 4.226 4.340 -0.000 0.000 0.206 96 Q C 0.727 176.662 176.000 -0.109 0.000 0.976 96 Q CA 0.966 56.608 55.803 -0.269 0.000 0.875 96 Q CB 0.362 28.828 28.738 -0.453 0.000 0.927 96 Q HN 0.645 nan 8.270 nan 0.000 0.450 97 E N -0.480 119.660 120.200 -0.101 0.000 2.482 97 E HA -0.056 4.294 4.350 -0.000 0.000 0.196 97 E C -0.334 176.073 176.600 -0.321 0.000 1.047 97 E CA 0.085 56.349 56.400 -0.226 0.000 0.869 97 E CB 0.180 29.707 29.700 -0.288 0.000 0.836 97 E HN 0.294 nan 8.360 nan 0.000 0.520 98 Y N 0.376 120.655 120.300 -0.036 0.000 2.432 98 Y HA 0.070 4.620 4.550 -0.000 0.000 0.322 98 Y C 1.639 177.483 175.900 -0.093 0.000 1.246 98 Y CA -0.417 57.652 58.100 -0.052 0.000 1.268 98 Y CB 0.748 39.190 38.460 -0.031 0.000 1.276 98 Y HN -0.155 nan 8.280 nan 0.000 0.499 99 E N 0.133 120.317 120.200 -0.027 0.000 2.106 99 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 99 E C -0.625 175.765 176.600 -0.352 0.000 0.984 99 E CA 0.947 57.166 56.400 -0.302 0.000 0.806 99 E CB 0.050 29.413 29.700 -0.561 0.000 0.750 99 E HN 0.696 nan 8.360 nan 0.000 0.458 100 H N -0.995 118.144 119.070 0.115 0.000 2.762 100 H HA 0.215 4.771 4.556 -0.000 0.000 0.310 100 H C -1.466 173.922 175.328 0.101 0.000 1.004 100 H CA -0.810 55.287 56.048 0.081 0.000 1.267 100 H CB 0.734 30.508 29.762 0.019 0.000 1.437 100 H HN 0.031 nan 8.280 nan 0.000 0.498 101 F N 3.433 123.419 119.950 0.060 0.000 2.350 101 F HA 0.247 4.774 4.527 -0.000 0.000 0.365 101 F C 0.100 175.878 175.800 -0.037 0.000 1.122 101 F CA -0.832 57.168 58.000 -0.000 0.000 1.139 101 F CB 0.092 39.091 39.000 -0.001 0.000 1.220 101 F HN 0.824 nan 8.300 nan 0.000 0.499 102 C N 4.352 123.335 119.300 -0.530 0.000 4.300 102 C HA -0.187 4.273 4.460 -0.000 0.000 0.304 102 C C 2.005 176.819 174.990 -0.294 0.000 1.367 102 C CA 0.567 59.270 59.018 -0.525 0.000 2.032 102 C CB -2.487 24.801 27.740 -0.754 0.000 1.285 102 C HN 1.161 nan 8.230 nan 0.000 0.737 103 G N -0.177 108.504 108.800 -0.198 0.000 2.509 103 G HA2 0.150 4.109 3.960 -0.000 0.000 0.218 103 G HA3 0.150 4.109 3.960 -0.000 0.000 0.218 103 G C 1.486 176.257 174.900 -0.215 0.000 1.124 103 G CA 0.819 45.827 45.100 -0.155 0.000 0.776 103 G HN 1.137 nan 8.290 nan 0.000 0.547 104 A N 0.093 122.740 122.820 -0.289 0.000 2.067 104 A HA 0.156 4.476 4.320 -0.000 0.000 0.219 104 A C 2.503 179.882 177.584 -0.342 0.000 1.158 104 A CA 1.409 53.215 52.037 -0.385 0.000 0.661 104 A CB -0.261 18.455 19.000 -0.474 0.000 0.801 104 A HN 0.225 nan 8.150 nan 0.000 0.452 105 V N 1.195 120.954 119.914 -0.258 0.000 2.229 105 V HA -0.147 3.973 4.120 -0.000 0.000 0.243 105 V C -0.000 176.052 176.094 -0.069 0.000 1.042 105 V CA 2.399 64.603 62.300 -0.160 0.000 1.000 105 V CB -1.473 30.270 31.823 -0.134 0.000 0.637 105 V HN 0.419 nan 8.190 nan 0.000 0.446 106 P HA -0.206 nan 4.420 nan 0.000 0.215 106 P C 1.632 178.926 177.300 -0.009 0.000 1.153 106 P CA 2.376 65.470 63.100 -0.010 0.000 0.853 106 P CB -0.166 31.524 31.700 -0.016 0.000 0.788 107 A N -0.076 122.699 122.820 -0.076 0.000 1.917 107 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 107 A C 2.392 179.993 177.584 0.028 0.000 1.182 107 A CA 1.705 53.700 52.037 -0.069 0.000 0.633 107 A CB -1.602 17.246 19.000 -0.253 0.000 0.819 107 A HN 0.156 nan 8.150 nan 0.000 0.448 108 I N -0.845 119.706 120.570 -0.032 0.000 2.233 108 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 108 I C 2.515 178.791 176.117 0.264 0.000 1.093 108 I CA 1.501 62.893 61.300 0.153 0.000 1.380 108 I CB -0.440 37.623 38.000 0.106 0.000 1.067 108 I HN 0.408 nan 8.210 nan 0.000 0.413 109 E N 0.815 121.125 120.200 0.183 0.000 2.058 109 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 109 E C 2.057 178.754 176.600 0.162 0.000 0.997 109 E CA 1.408 57.918 56.400 0.184 0.000 0.801 109 E CB -0.098 29.685 29.700 0.138 0.000 0.746 109 E HN 0.488 nan 8.360 nan 0.000 0.450 110 E N 0.399 120.677 120.200 0.129 0.000 2.049 110 E HA -0.252 4.098 4.350 -0.000 0.000 0.198 110 E C 2.219 178.897 176.600 0.130 0.000 1.007 110 E CA 1.143 57.608 56.400 0.109 0.000 0.809 110 E CB -0.065 29.686 29.700 0.084 0.000 0.749 110 E HN -0.051 nan 8.360 nan 0.000 0.450 111 R N 0.561 121.169 120.500 0.180 0.000 2.066 111 R HA -0.016 4.324 4.340 -0.000 0.000 0.232 111 R C 2.026 178.462 176.300 0.226 0.000 1.131 111 R CA 1.545 57.743 56.100 0.163 0.000 0.955 111 R CB -0.776 29.558 30.300 0.057 0.000 0.851 111 R HN 0.202 nan 8.270 nan 0.000 0.432 112 A N 0.353 123.360 122.820 0.313 0.000 1.969 112 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 112 A C 2.082 179.743 177.584 0.130 0.000 1.169 112 A CA 1.599 53.757 52.037 0.203 0.000 0.635 112 A CB -0.436 18.703 19.000 0.231 0.000 0.810 112 A HN 0.336 nan 8.150 nan 0.000 0.445 113 K N -0.057 120.421 120.400 0.130 0.000 2.001 113 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 113 K C 1.874 178.515 176.600 0.067 0.000 1.048 113 K CA 1.625 57.967 56.287 0.091 0.000 0.932 113 K CB -0.206 32.347 32.500 0.087 0.000 0.715 113 K HN 0.603 nan 8.250 nan 0.000 0.437 114 E N 0.556 120.796 120.200 0.067 0.000 2.147 114 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 114 E C 1.570 178.191 176.600 0.037 0.000 1.005 114 E CA 1.258 57.685 56.400 0.045 0.000 0.810 114 E CB -0.114 29.609 29.700 0.038 0.000 0.736 114 E HN 0.316 nan 8.360 nan 0.000 0.460 115 L N -0.283 120.967 121.223 0.045 0.000 2.645 115 L HA 0.156 4.496 4.340 -0.000 0.000 0.234 115 L C 1.214 178.097 176.870 0.021 0.000 1.165 115 L CA 0.271 55.126 54.840 0.026 0.000 0.944 115 L CB 0.007 42.078 42.059 0.020 0.000 1.149 115 L HN 0.353 nan 8.230 nan 0.000 0.446 116 G N -0.454 108.364 108.800 0.029 0.000 2.175 116 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 116 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 116 G C 0.382 175.301 174.900 0.032 0.000 0.982 116 G CA -0.032 45.084 45.100 0.026 0.000 0.641 116 G HN 0.498 nan 8.290 nan 0.000 0.527 117 A N -0.116 122.730 122.820 0.045 0.000 2.304 117 A HA 0.748 5.067 4.320 -0.000 0.000 0.271 117 A C 0.540 178.160 177.584 0.060 0.000 1.091 117 A CA 0.877 52.947 52.037 0.056 0.000 0.812 117 A CB 0.592 19.639 19.000 0.080 0.000 1.056 117 A HN 0.740 nan 8.150 nan 0.000 0.489 118 T N 2.957 117.545 114.554 0.056 0.000 2.749 118 T HA 0.385 4.735 4.350 -0.000 0.000 0.287 118 T C -0.002 174.736 174.700 0.063 0.000 0.970 118 T CA -0.224 61.906 62.100 0.051 0.000 0.980 118 T CB 0.271 69.159 68.868 0.034 0.000 0.924 118 T HN 0.363 nan 8.240 nan 0.000 0.456 119 I N 5.281 125.894 120.570 0.072 0.000 2.436 119 I HA 0.139 4.309 4.170 -0.000 0.000 0.289 119 I C 1.476 177.625 176.117 0.052 0.000 1.083 119 I CA -0.491 60.860 61.300 0.085 0.000 1.372 119 I CB 0.034 38.093 38.000 0.098 0.000 1.408 119 I HN 0.719 nan 8.210 nan 0.000 0.516 120 I N 2.662 123.252 120.570 0.033 0.000 3.941 120 I HA 0.531 4.701 4.170 -0.000 0.000 0.321 120 I C 0.712 176.804 176.117 -0.043 0.000 1.284 120 I CA 0.039 61.332 61.300 -0.011 0.000 1.226 120 I CB 0.354 38.331 38.000 -0.038 0.000 1.045 120 I HN 0.468 nan 8.210 nan 0.000 0.420 121 A N 1.163 123.963 122.820 -0.033 0.000 2.572 121 A HA 0.487 4.807 4.320 -0.000 0.000 0.295 121 A C -0.802 176.826 177.584 0.072 0.000 1.072 121 A CA -0.540 51.461 52.037 -0.061 0.000 0.691 121 A CB 1.153 19.966 19.000 -0.312 0.000 1.291 121 A HN 0.297 nan 8.150 nan 0.000 0.404 122 E N 1.158 121.418 120.200 0.100 0.000 2.414 122 E HA 0.355 4.705 4.350 -0.000 0.000 0.263 122 E C 0.765 177.551 176.600 0.309 0.000 1.000 122 E CA 0.209 56.708 56.400 0.165 0.000 0.914 122 E CB 0.605 30.381 29.700 0.128 0.000 0.948 122 E HN 0.907 nan 8.360 nan 0.000 0.444 123 G N 3.570 112.527 108.800 0.261 0.000 2.353 123 G HA2 0.152 4.111 3.960 -0.000 0.000 0.239 123 G HA3 0.152 4.111 3.960 -0.000 0.000 0.239 123 G C -0.551 174.456 174.900 0.178 0.000 1.295 123 G CA -0.480 44.780 45.100 0.266 0.000 0.884 123 G HN 0.443 nan 8.290 nan 0.000 0.537 124 L N 1.821 123.024 121.223 -0.033 0.000 2.261 124 L HA 0.470 4.810 4.340 -0.000 0.000 0.289 124 L C 0.074 176.861 176.870 -0.138 0.000 1.059 124 L CA -0.474 54.255 54.840 -0.185 0.000 0.816 124 L CB 0.273 41.889 42.059 -0.739 0.000 1.191 124 L HN 0.427 nan 8.230 nan 0.000 0.431 125 K N 7.793 128.169 120.400 -0.040 0.000 2.307 125 K HA 0.703 5.023 4.320 -0.000 0.000 0.263 125 K C -0.710 175.944 176.600 0.090 0.000 0.973 125 K CA -0.422 55.816 56.287 -0.081 0.000 0.846 125 K CB 1.598 34.084 32.500 -0.023 0.000 1.100 125 K HN 0.766 nan 8.250 nan 0.000 0.438 126 M N -0.605 119.015 119.600 0.035 0.000 2.755 126 M HA 0.481 4.961 4.480 -0.000 0.000 0.273 126 M C -1.250 175.180 176.300 0.217 0.000 1.278 126 M CA -1.078 54.342 55.300 0.200 0.000 0.819 126 M CB 1.847 34.492 32.600 0.075 0.000 1.694 126 M HN 0.235 nan 8.290 nan 0.000 0.460 127 E N 0.510 120.843 120.200 0.221 0.000 2.250 127 E HA 0.660 5.010 4.350 -0.000 0.000 0.269 127 E C 0.344 176.980 176.600 0.059 0.000 1.018 127 E CA -0.067 56.427 56.400 0.157 0.000 0.873 127 E CB 1.564 31.348 29.700 0.139 0.000 1.134 127 E HN 0.987 nan 8.360 nan 0.000 0.403 128 G N 2.034 110.854 108.800 0.033 0.000 2.578 128 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.275 128 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.275 128 G C -0.427 174.476 174.900 0.005 0.000 1.271 128 G CA 0.408 45.517 45.100 0.015 0.000 0.941 128 G HN 0.726 nan 8.290 nan 0.000 0.564 129 D N -0.716 119.686 120.400 0.003 0.000 2.478 129 D HA 0.723 5.363 4.640 -0.000 0.000 0.263 129 D C 1.583 177.876 176.300 -0.012 0.000 1.153 129 D CA 0.709 54.706 54.000 -0.006 0.000 1.038 129 D CB 0.555 41.352 40.800 -0.006 0.000 1.120 129 D HN 1.173 nan 8.370 nan 0.000 0.564 130 A N 0.349 123.154 122.820 -0.025 0.000 1.884 130 A HA -0.248 4.071 4.320 -0.000 0.000 0.219 130 A C 2.108 179.681 177.584 -0.018 0.000 1.197 130 A CA 3.256 55.275 52.037 -0.031 0.000 0.637 130 A CB -1.670 17.303 19.000 -0.046 0.000 0.827 130 A HN 0.727 nan 8.150 nan 0.000 0.450 131 S N 0.158 115.850 115.700 -0.014 0.000 2.419 131 S HA -0.243 4.226 4.470 -0.000 0.000 0.235 131 S C 1.662 176.261 174.600 -0.003 0.000 1.019 131 S CA 1.665 59.861 58.200 -0.008 0.000 0.982 131 S CB -0.735 62.462 63.200 -0.006 0.000 0.789 131 S HN 0.640 nan 8.310 nan 0.000 0.490 132 N N 1.891 120.591 118.700 -0.001 0.000 2.309 132 N HA -0.062 4.678 4.740 -0.000 0.000 0.182 132 N C -0.211 175.302 175.510 0.005 0.000 1.018 132 N CA 1.292 54.344 53.050 0.003 0.000 0.876 132 N CB -0.071 38.421 38.487 0.008 0.000 0.972 132 N HN 0.420 nan 8.380 nan 0.000 0.434 133 D N -1.291 119.112 120.400 0.004 0.000 2.714 133 D HA 0.179 4.819 4.640 -0.000 0.000 0.264 133 D C -2.146 174.156 176.300 0.004 0.000 1.231 133 D CA -1.392 52.613 54.000 0.008 0.000 0.802 133 D CB 1.017 41.828 40.800 0.018 0.000 1.319 133 D HN 0.082 nan 8.370 nan 0.000 0.528 134 P HA -0.114 nan 4.420 nan 0.000 0.218 134 P C 0.963 178.268 177.300 0.008 0.000 1.149 134 P CA 0.946 64.046 63.100 0.000 0.000 0.817 134 P CB 0.719 32.419 31.700 -0.000 0.000 0.785 135 E N -0.012 120.196 120.200 0.013 0.000 2.152 135 E HA -0.039 4.311 4.350 -0.000 0.000 0.192 135 E C 2.242 178.861 176.600 0.033 0.000 0.983 135 E CA 0.921 57.334 56.400 0.020 0.000 0.818 135 E CB -0.425 29.286 29.700 0.017 0.000 0.758 135 E HN 0.183 nan 8.360 nan 0.000 0.467 136 A N 1.100 123.940 122.820 0.034 0.000 1.855 136 A HA -0.127 4.192 4.320 -0.000 0.000 0.215 136 A C 2.527 180.148 177.584 0.062 0.000 1.191 136 A CA 1.086 53.153 52.037 0.050 0.000 0.613 136 A CB -0.817 18.208 19.000 0.043 0.000 0.829 136 A HN 0.100 nan 8.150 nan 0.000 0.442 137 V N 0.178 120.108 119.914 0.027 0.000 2.250 137 V HA -0.348 3.772 4.120 -0.000 0.000 0.250 137 V C 3.022 179.155 176.094 0.064 0.000 1.060 137 V CA 2.344 64.653 62.300 0.015 0.000 1.030 137 V CB -1.377 30.429 31.823 -0.028 0.000 0.643 137 V HN 0.625 nan 8.190 nan 0.000 0.445 138 A N -1.226 121.620 122.820 0.042 0.000 2.015 138 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 138 A C 2.501 180.116 177.584 0.052 0.000 1.163 138 A CA 1.958 54.018 52.037 0.038 0.000 0.646 138 A CB -0.572 18.441 19.000 0.021 0.000 0.806 138 A HN 0.481 nan 8.150 nan 0.000 0.448 139 S N -1.425 114.319 115.700 0.074 0.000 2.345 139 S HA -0.128 4.342 4.470 -0.000 0.000 0.220 139 S C 1.705 176.365 174.600 0.100 0.000 1.031 139 S CA 1.389 59.635 58.200 0.076 0.000 0.996 139 S CB -0.505 62.745 63.200 0.085 0.000 0.882 139 S HN 0.561 nan 8.310 nan 0.000 0.445 140 F N 2.508 122.452 119.950 -0.011 0.000 2.087 140 F HA -0.167 4.359 4.527 -0.000 0.000 0.299 140 F C 2.345 178.126 175.800 -0.031 0.000 1.100 140 F CA 1.526 59.516 58.000 -0.015 0.000 1.226 140 F CB -0.967 38.013 39.000 -0.034 0.000 0.983 140 F HN 0.271 nan 8.300 nan 0.000 0.479 141 A N -0.451 122.390 122.820 0.033 0.000 1.902 141 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 141 A C 2.298 179.829 177.584 -0.089 0.000 1.181 141 A CA 1.800 53.803 52.037 -0.057 0.000 0.623 141 A CB -1.005 17.996 19.000 0.002 0.000 0.818 141 A HN 0.558 nan 8.150 nan 0.000 0.443 142 E N -0.213 119.958 120.200 -0.048 0.000 2.051 142 E HA -0.244 4.105 4.350 -0.000 0.000 0.192 142 E C 1.342 177.898 176.600 -0.073 0.000 0.991 142 E CA 1.440 57.816 56.400 -0.040 0.000 0.799 142 E CB -0.228 29.465 29.700 -0.012 0.000 0.748 142 E HN 0.491 nan 8.360 nan 0.000 0.449 143 D N -0.045 120.294 120.400 -0.101 0.000 2.190 143 D HA -0.146 4.494 4.640 -0.000 0.000 0.200 143 D C 1.910 178.101 176.300 -0.181 0.000 0.992 143 D CA 0.777 54.702 54.000 -0.126 0.000 0.854 143 D CB 0.015 40.732 40.800 -0.138 0.000 0.936 143 D HN 0.085 nan 8.370 nan 0.000 0.462 144 V N 0.155 119.909 119.914 -0.267 0.000 2.407 144 V HA -0.112 4.008 4.120 -0.000 0.000 0.245 144 V C 2.458 178.459 176.094 -0.156 0.000 1.041 144 V CA 0.780 62.925 62.300 -0.258 0.000 1.040 144 V CB -0.251 31.362 31.823 -0.349 0.000 0.671 144 V HN 0.192 nan 8.190 nan 0.000 0.455 145 L N -0.121 121.036 121.223 -0.110 0.000 2.265 145 L HA -0.124 4.216 4.340 -0.000 0.000 0.215 145 L C 2.332 179.196 176.870 -0.010 0.000 1.117 145 L CA 1.038 55.856 54.840 -0.037 0.000 0.782 145 L CB -0.412 41.659 42.059 0.021 0.000 0.914 145 L HN 0.245 nan 8.230 nan 0.000 0.441 146 K N -0.287 120.094 120.400 -0.032 0.000 2.486 146 K HA -0.023 4.297 4.320 -0.000 0.000 0.194 146 K C 1.527 178.115 176.600 -0.020 0.000 1.033 146 K CA 0.659 56.936 56.287 -0.017 0.000 1.004 146 K CB 0.058 32.545 32.500 -0.021 0.000 0.798 146 K HN 0.366 nan 8.250 nan 0.000 0.495 147 Q N -0.085 119.690 119.800 -0.043 0.000 2.246 147 Q HA 0.258 4.598 4.340 -0.000 0.000 0.222 147 Q C 0.872 176.847 176.000 -0.042 0.000 0.851 147 Q CA 0.072 55.851 55.803 -0.040 0.000 0.945 147 Q CB 0.603 29.310 28.738 -0.052 0.000 1.122 147 Q HN 0.222 nan 8.270 nan 0.000 0.508 148 L N 0.000 121.188 121.223 -0.058 0.000 2.949 148 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 148 L CA 0.000 54.797 54.840 -0.071 0.000 0.813 148 L CB 0.000 41.882 42.059 -0.295 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502