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 3f4t_1_A DATA FIRST_RESID 19 DATA SEQUENCE ITSNELLLPL PNDKLLGDPK APILMIEYAS LTCYHCSLFH RNVFPKIKEK DATA SEQUENCE YIDTGKMLYI FRHFPLDYRG LKAAMLSHAY EKQEDYFNFN KAVFNSIDSW DATA SEQUENCE NYYNLSDLTL LQRIAALSNL KQDAFNQAIN DKKIMDKIVN DKSLAINKLG DATA SEQUENCE ITATPIFFIK LNDDKSYIEH NKVKHGGYKE LKYFTNVIDK LYGKAIVKLE 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 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.109 176.117 -0.013 0.000 1.063 19 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 19 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 20 T N -0.451 114.098 114.554 -0.009 0.000 2.859 20 T HA 0.482 4.831 4.350 -0.002 0.000 0.281 20 T C 1.310 175.990 174.700 -0.033 0.000 1.005 20 T CA 0.206 62.304 62.100 -0.005 0.000 1.025 20 T CB 2.008 70.892 68.868 0.027 0.000 0.977 20 T HN 0.321 nan 8.240 nan 0.000 0.458 21 S N 2.863 118.526 115.700 -0.062 0.000 2.387 21 S HA -0.259 4.210 4.470 -0.002 0.000 0.230 21 S C 1.799 176.338 174.600 -0.102 0.000 1.035 21 S CA 1.729 59.837 58.200 -0.153 0.000 1.014 21 S CB -1.060 61.975 63.200 -0.275 0.000 0.836 21 S HN 0.878 nan 8.310 nan 0.000 0.466 22 N N 1.361 120.055 118.700 -0.010 0.000 2.188 22 N HA -0.105 4.633 4.740 -0.002 0.000 0.184 22 N C 1.775 177.282 175.510 -0.005 0.000 1.018 22 N CA 1.387 54.441 53.050 0.007 0.000 0.858 22 N CB -0.196 38.356 38.487 0.108 0.000 0.989 22 N HN 0.607 nan 8.380 nan 0.000 0.426 23 E N -0.551 119.649 120.200 0.001 0.000 2.274 23 E HA -0.105 4.243 4.350 -0.002 0.000 0.194 23 E C 1.386 177.971 176.600 -0.024 0.000 0.996 23 E CA 0.204 56.602 56.400 -0.002 0.000 0.840 23 E CB 0.081 29.784 29.700 0.005 0.000 0.772 23 E HN 0.280 nan 8.360 nan 0.000 0.491 24 L N 0.312 121.503 121.223 -0.052 0.000 2.217 24 L HA -0.036 4.302 4.340 -0.002 0.000 0.211 24 L C 1.104 177.928 176.870 -0.077 0.000 1.107 24 L CA 1.392 56.194 54.840 -0.062 0.000 0.783 24 L CB 0.069 42.069 42.059 -0.099 0.000 0.919 24 L HN 0.101 nan 8.230 nan 0.000 0.442 25 L N 0.418 121.580 121.223 -0.103 0.000 3.035 25 L HA 0.255 4.594 4.340 -0.002 0.000 0.232 25 L C -0.750 176.102 176.870 -0.031 0.000 1.341 25 L CA -0.093 54.684 54.840 -0.106 0.000 1.177 25 L CB -0.375 41.584 42.059 -0.168 0.000 1.555 25 L HN 0.080 nan 8.230 nan 0.000 0.473 26 L N -0.976 120.236 121.223 -0.019 0.000 2.409 26 L HA 0.578 4.917 4.340 -0.002 0.000 0.255 26 L C -2.528 174.339 176.870 -0.004 0.000 1.027 26 L CA -2.228 52.613 54.840 0.001 0.000 0.834 26 L CB 1.835 43.898 42.059 0.006 0.000 1.426 26 L HN -0.137 nan 8.230 nan 0.000 0.411 27 P HA 0.173 nan 4.420 nan 0.000 0.263 27 P C -0.992 176.302 177.300 -0.010 0.000 1.195 27 P CA 0.293 63.389 63.100 -0.006 0.000 0.762 27 P CB 0.348 32.051 31.700 0.004 0.000 0.799 28 L N 6.399 127.610 121.223 -0.019 0.000 2.352 28 L HA 0.377 4.715 4.340 -0.002 0.000 0.269 28 L C -1.126 175.734 176.870 -0.016 0.000 1.034 28 L CA -2.194 52.637 54.840 -0.015 0.000 0.806 28 L CB 1.078 43.128 42.059 -0.015 0.000 1.244 28 L HN 0.221 nan 8.230 nan 0.000 0.447 29 P HA -0.133 nan 4.420 nan 0.000 0.216 29 P C 0.688 177.979 177.300 -0.015 0.000 1.153 29 P CA 1.299 64.393 63.100 -0.009 0.000 0.858 29 P CB 0.179 31.877 31.700 -0.004 0.000 0.789 30 N N -1.221 117.472 118.700 -0.012 0.000 2.353 30 N HA -0.013 4.726 4.740 -0.002 0.000 0.185 30 N C 0.038 175.525 175.510 -0.039 0.000 1.098 30 N CA 0.426 53.469 53.050 -0.011 0.000 0.872 30 N CB -0.469 38.027 38.487 0.016 0.000 0.970 30 N HN 0.156 nan 8.380 nan 0.000 0.467 31 D N 1.556 121.926 120.400 -0.050 0.000 2.472 31 D HA -0.018 4.621 4.640 -0.002 0.000 0.237 31 D C 0.430 176.652 176.300 -0.129 0.000 1.141 31 D CA 0.727 54.676 54.000 -0.085 0.000 0.875 31 D CB 0.875 41.631 40.800 -0.073 0.000 1.192 31 D HN -0.192 nan 8.370 nan 0.000 0.450 32 K N 2.706 122.984 120.400 -0.204 0.000 2.248 32 K HA 0.344 4.663 4.320 -0.002 0.000 0.281 32 K C -0.083 176.446 176.600 -0.118 0.000 1.054 32 K CA -0.440 55.677 56.287 -0.283 0.000 0.903 32 K CB 0.923 32.985 32.500 -0.731 0.000 1.077 32 K HN 0.328 nan 8.250 nan 0.000 0.474 33 L N 3.281 124.471 121.223 -0.054 0.000 2.344 33 L HA 0.541 4.879 4.340 -0.002 0.000 0.272 33 L C -0.325 176.601 176.870 0.093 0.000 1.035 33 L CA -1.302 53.550 54.840 0.019 0.000 0.807 33 L CB 0.899 42.969 42.059 0.017 0.000 1.237 33 L HN 0.286 nan 8.230 nan 0.000 0.442 34 L N 1.865 123.180 121.223 0.152 0.000 2.404 34 L HA 0.860 5.199 4.340 -0.002 0.000 0.272 34 L C -0.086 176.865 176.870 0.136 0.000 0.980 34 L CA 0.460 55.404 54.840 0.174 0.000 0.836 34 L CB 1.367 43.600 42.059 0.290 0.000 1.238 34 L HN 0.816 nan 8.230 nan 0.000 0.408 35 G N 3.224 112.068 108.800 0.073 0.000 2.549 35 G HA2 -0.103 3.855 3.960 -0.002 0.000 0.404 35 G HA3 -0.103 3.855 3.960 -0.002 0.000 0.404 35 G C -1.244 173.688 174.900 0.053 0.000 1.292 35 G CA -0.376 44.756 45.100 0.054 0.000 0.935 35 G HN 0.812 nan 8.290 nan 0.000 0.512 36 D N 0.722 121.150 120.400 0.048 0.000 2.371 36 D HA 0.448 5.086 4.640 -0.002 0.000 0.256 36 D C -0.681 175.649 176.300 0.051 0.000 1.193 36 D CA -1.774 52.252 54.000 0.045 0.000 0.881 36 D CB 1.304 42.130 40.800 0.043 0.000 1.143 36 D HN 0.033 nan 8.370 nan 0.000 0.473 37 P HA -0.069 nan 4.420 nan 0.000 0.225 37 P C 0.230 177.554 177.300 0.041 0.000 1.148 37 P CA 1.078 64.202 63.100 0.040 0.000 0.779 37 P CB 0.234 31.951 31.700 0.030 0.000 0.780 38 K N -0.926 119.499 120.400 0.042 0.000 2.498 38 K HA 0.359 4.678 4.320 -0.002 0.000 0.207 38 K C 0.476 177.108 176.600 0.054 0.000 1.033 38 K CA -0.428 55.884 56.287 0.042 0.000 1.138 38 K CB 0.451 32.972 32.500 0.035 0.000 0.860 38 K HN 0.031 nan 8.250 nan 0.000 0.490 39 A N 2.597 125.455 122.820 0.065 0.000 2.520 39 A HA 0.080 4.399 4.320 -0.002 0.000 0.235 39 A C -1.326 176.313 177.584 0.092 0.000 1.065 39 A CA -0.859 51.229 52.037 0.085 0.000 0.764 39 A CB 0.057 19.111 19.000 0.090 0.000 1.002 39 A HN 0.040 nan 8.150 nan 0.000 0.502 40 P HA -0.007 nan 4.420 nan 0.000 0.221 40 P C 0.160 177.523 177.300 0.104 0.000 1.150 40 P CA 1.009 64.170 63.100 0.101 0.000 0.800 40 P CB 0.069 31.837 31.700 0.114 0.000 0.787 41 I N 0.107 120.755 120.570 0.129 0.000 2.562 41 I HA 0.322 4.491 4.170 -0.002 0.000 0.301 41 I C 0.076 176.251 176.117 0.098 0.000 1.003 41 I CA -1.729 59.634 61.300 0.105 0.000 1.127 41 I CB 1.627 39.683 38.000 0.093 0.000 1.304 41 I HN -0.189 nan 8.210 nan 0.000 0.446 42 L N 6.650 127.935 121.223 0.103 0.000 2.341 42 L HA 0.635 4.973 4.340 -0.002 0.000 0.278 42 L C -0.790 176.177 176.870 0.161 0.000 1.005 42 L CA -0.329 54.584 54.840 0.122 0.000 0.818 42 L CB 1.552 43.674 42.059 0.105 0.000 1.259 42 L HN 0.667 nan 8.230 nan 0.000 0.418 43 M N 6.208 125.930 119.600 0.203 0.000 2.243 43 M HA 0.564 5.043 4.480 -0.002 0.000 0.324 43 M C -1.779 174.675 176.300 0.257 0.000 1.031 43 M CA -0.401 55.070 55.300 0.285 0.000 0.949 43 M CB 1.242 34.054 32.600 0.354 0.000 1.615 43 M HN 0.630 nan 8.290 nan 0.000 0.430 44 I N 3.967 124.703 120.570 0.277 0.000 2.378 44 I HA 0.379 4.547 4.170 -0.002 0.000 0.291 44 I C -0.501 175.754 176.117 0.230 0.000 0.992 44 I CA -0.410 60.985 61.300 0.157 0.000 1.154 44 I CB 1.865 39.965 38.000 0.167 0.000 1.315 44 I HN 0.682 nan 8.210 nan 0.000 0.448 45 E N 6.263 126.480 120.200 0.029 0.000 2.210 45 E HA 0.397 4.745 4.350 -0.002 0.000 0.266 45 E C -1.832 174.601 176.600 -0.278 0.000 0.883 45 E CA -0.626 55.753 56.400 -0.035 0.000 0.761 45 E CB 1.477 31.316 29.700 0.232 0.000 1.156 45 E HN 0.432 nan 8.360 nan 0.000 0.412 46 Y N 1.895 122.065 120.300 -0.217 0.000 2.331 46 Y HA 0.661 5.207 4.550 -0.006 0.000 0.338 46 Y C 0.149 175.934 175.900 -0.191 0.000 0.992 46 Y CA -0.412 57.550 58.100 -0.229 0.000 1.121 46 Y CB 2.173 40.537 38.460 -0.161 0.000 1.184 46 Y HN 0.607 nan 8.280 nan 0.000 0.469 47 A N 1.685 124.554 122.820 0.081 0.000 2.604 47 A HA 0.592 4.910 4.320 -0.002 0.000 0.295 47 A C -1.061 176.787 177.584 0.440 0.000 1.067 47 A CA -0.824 51.398 52.037 0.308 0.000 0.683 47 A CB 1.407 20.730 19.000 0.538 0.000 1.281 47 A HN 0.525 nan 8.150 nan 0.000 0.407 48 S N 0.746 116.700 115.700 0.424 0.000 2.537 48 S HA 0.422 4.890 4.470 -0.002 0.000 0.275 48 S C 0.886 175.718 174.600 0.386 0.000 1.272 48 S CA -0.592 57.832 58.200 0.373 0.000 1.050 48 S CB 0.037 63.417 63.200 0.299 0.000 0.961 48 S HN 0.617 nan 8.310 nan 0.000 0.496 49 L N 3.754 125.098 121.223 0.201 0.000 2.362 49 L HA 0.008 4.347 4.340 -0.002 0.000 0.219 49 L C 2.167 179.121 176.870 0.140 0.000 1.134 49 L CA 1.216 56.001 54.840 -0.093 0.000 0.807 49 L CB -0.586 41.361 42.059 -0.187 0.000 0.927 49 L HN 0.887 nan 8.230 nan 0.000 0.447 50 T N -5.038 109.631 114.554 0.191 0.000 3.092 50 T HA 0.064 4.412 4.350 -0.002 0.000 0.258 50 T C 0.557 175.426 174.700 0.281 0.000 1.031 50 T CA -0.470 61.750 62.100 0.200 0.000 0.925 50 T CB -0.598 68.219 68.868 -0.086 0.000 1.036 50 T HN 0.217 nan 8.240 nan 0.000 0.544 51 C N 2.488 121.992 119.300 0.340 0.000 2.629 51 C HA 0.371 4.830 4.460 -0.002 0.000 0.410 51 C C 1.739 176.968 174.990 0.400 0.000 1.339 51 C CA -0.734 58.479 59.018 0.327 0.000 1.810 51 C CB -1.222 26.713 27.740 0.326 0.000 2.549 51 C HN 0.581 nan 8.230 nan 0.000 0.589 52 Y N 3.858 124.273 120.300 0.192 0.000 2.133 52 Y HA -0.066 4.428 4.550 -0.094 0.000 0.287 52 Y C 2.321 178.410 175.900 0.315 0.000 1.134 52 Y CA 2.424 60.654 58.100 0.216 0.000 1.133 52 Y CB -0.862 37.672 38.460 0.123 0.000 0.987 52 Y HN 0.924 nan 8.280 nan 0.000 0.502 53 H N -1.888 117.200 119.070 0.029 0.000 2.421 53 H HA -0.178 4.471 4.556 0.155 0.000 0.298 53 H C 2.253 177.698 175.328 0.195 0.000 1.087 53 H CA 1.004 57.049 56.048 -0.005 0.000 1.330 53 H CB -0.169 29.646 29.762 0.088 0.000 1.388 53 H HN 0.368 nan 8.280 nan 0.000 0.526 54 C N 0.405 119.908 119.300 0.340 0.000 2.440 54 C HA -0.133 4.325 4.460 -0.002 0.000 0.278 54 C C 3.130 178.201 174.990 0.134 0.000 1.295 54 C CA 1.120 60.318 59.018 0.299 0.000 1.738 54 C CB -0.788 27.166 27.740 0.357 0.000 1.987 54 C HN 0.686 nan 8.230 nan 0.000 0.492 55 S N 1.308 117.137 115.700 0.215 0.000 2.383 55 S HA -0.039 4.430 4.470 -0.002 0.000 0.227 55 S C 1.697 176.377 174.600 0.134 0.000 1.026 55 S CA 1.192 59.512 58.200 0.200 0.000 0.981 55 S CB -0.710 62.728 63.200 0.397 0.000 0.818 55 S HN 0.633 nan 8.310 nan 0.000 0.472 56 L N -0.258 121.038 121.223 0.123 0.000 2.056 56 L HA 0.068 4.406 4.340 -0.002 0.000 0.207 56 L C 2.506 179.537 176.870 0.268 0.000 1.078 56 L CA 1.548 56.467 54.840 0.130 0.000 0.749 56 L CB -0.638 41.408 42.059 -0.022 0.000 0.901 56 L HN 0.319 nan 8.230 nan 0.000 0.433 57 F N 0.204 120.270 119.950 0.194 0.000 2.134 57 F HA -0.253 4.270 4.527 -0.008 0.000 0.299 57 F C 2.688 178.402 175.800 -0.143 0.000 1.097 57 F CA 1.692 59.661 58.000 -0.052 0.000 1.264 57 F CB -0.351 38.580 39.000 -0.116 0.000 1.001 57 F HN 0.118 nan 8.300 nan 0.000 0.479 58 H N -0.473 118.461 119.070 -0.227 0.000 2.495 58 H HA -0.019 4.532 4.556 -0.008 0.000 0.287 58 H C 2.368 177.587 175.328 -0.182 0.000 1.033 58 H CA 1.237 57.079 56.048 -0.343 0.000 1.307 58 H CB -0.090 29.294 29.762 -0.630 0.000 1.401 58 H HN 0.319 nan 8.280 nan 0.000 0.555 59 R N 0.304 120.795 120.500 -0.016 0.000 2.075 59 R HA -0.037 4.301 4.340 -0.002 0.000 0.226 59 R C 1.267 177.546 176.300 -0.035 0.000 1.114 59 R CA 0.900 57.004 56.100 0.007 0.000 0.972 59 R CB 0.384 30.713 30.300 0.049 0.000 0.869 59 R HN 0.197 nan 8.270 nan 0.000 0.437 60 N N -1.239 117.423 118.700 -0.064 0.000 2.273 60 N HA 0.037 4.775 4.740 -0.002 0.000 0.192 60 N C 0.980 176.408 175.510 -0.138 0.000 1.132 60 N CA 0.477 53.496 53.050 -0.050 0.000 0.887 60 N CB 1.348 39.863 38.487 0.046 0.000 1.048 60 N HN 0.018 nan 8.380 nan 0.000 0.490 61 V N -0.483 119.232 119.914 -0.332 0.000 3.058 61 V HA 0.121 4.240 4.120 -0.002 0.000 0.233 61 V C 1.560 177.320 176.094 -0.558 0.000 1.255 61 V CA -0.001 62.033 62.300 -0.443 0.000 1.267 61 V CB -0.214 31.256 31.823 -0.588 0.000 1.049 61 V HN -0.024 nan 8.190 nan 0.000 0.486 62 F N 2.534 121.907 119.950 -0.962 0.000 2.161 62 F HA -0.060 4.467 4.527 -0.000 0.000 0.300 62 F C -0.310 175.270 175.800 -0.366 0.000 1.089 62 F CA 1.935 59.479 58.000 -0.759 0.000 1.282 62 F CB -1.154 37.350 39.000 -0.827 0.000 1.010 62 F HN 0.226 nan 8.300 nan 0.000 0.485 63 P HA -0.211 nan 4.420 nan 0.000 0.216 63 P C 1.221 178.369 177.300 -0.254 0.000 1.153 63 P CA 2.090 65.114 63.100 -0.127 0.000 0.858 63 P CB -0.097 31.570 31.700 -0.054 0.000 0.789 64 K N -0.888 119.351 120.400 -0.269 0.000 2.103 64 K HA -0.020 4.299 4.320 -0.002 0.000 0.204 64 K C 2.119 178.518 176.600 -0.335 0.000 1.052 64 K CA 0.991 57.124 56.287 -0.257 0.000 0.945 64 K CB -0.517 31.867 32.500 -0.192 0.000 0.722 64 K HN 0.178 nan 8.250 nan 0.000 0.443 65 I N 1.473 121.781 120.570 -0.438 0.000 2.163 65 I HA -0.322 3.847 4.170 -0.002 0.000 0.243 65 I C 2.603 178.411 176.117 -0.514 0.000 1.085 65 I CA 1.324 62.361 61.300 -0.439 0.000 1.347 65 I CB -0.229 37.352 38.000 -0.700 0.000 1.044 65 I HN 0.168 nan 8.210 nan 0.000 0.408 66 K N 1.198 121.146 120.400 -0.753 0.000 2.026 66 K HA -0.268 4.050 4.320 -0.002 0.000 0.208 66 K C 2.156 178.550 176.600 -0.343 0.000 1.048 66 K CA 1.945 57.888 56.287 -0.573 0.000 0.929 66 K CB -0.150 32.043 32.500 -0.511 0.000 0.713 66 K HN 0.355 nan 8.250 nan 0.000 0.439 67 E N 0.695 120.712 120.200 -0.305 0.000 2.072 67 E HA -0.248 4.100 4.350 -0.002 0.000 0.191 67 E C 1.974 178.399 176.600 -0.293 0.000 0.985 67 E CA 1.248 57.503 56.400 -0.241 0.000 0.801 67 E CB 0.011 29.591 29.700 -0.198 0.000 0.750 67 E HN 0.242 nan 8.360 nan 0.000 0.452 68 K N -1.222 118.933 120.400 -0.408 0.000 2.116 68 K HA -0.108 4.210 4.320 -0.002 0.000 0.203 68 K C 1.058 177.199 176.600 -0.765 0.000 1.052 68 K CA 1.252 57.152 56.287 -0.645 0.000 0.952 68 K CB 0.115 32.086 32.500 -0.882 0.000 0.729 68 K HN 0.198 nan 8.250 nan 0.000 0.446 69 Y N -1.307 118.848 120.300 -0.243 0.000 2.585 69 Y HA 0.238 4.786 4.550 -0.003 0.000 0.272 69 Y C 1.548 177.342 175.900 -0.177 0.000 1.119 69 Y CA -0.305 57.661 58.100 -0.223 0.000 1.255 69 Y CB 0.419 38.746 38.460 -0.220 0.000 1.284 69 Y HN -0.106 nan 8.280 nan 0.000 0.499 70 I N -0.198 120.332 120.570 -0.066 0.000 2.556 70 I HA -0.111 4.057 4.170 -0.002 0.000 0.251 70 I C 1.263 177.335 176.117 -0.075 0.000 1.105 70 I CA 0.916 62.178 61.300 -0.065 0.000 1.436 70 I CB -0.027 37.894 38.000 -0.132 0.000 1.139 70 I HN -0.010 nan 8.210 nan 0.000 0.438 71 D N 0.586 120.915 120.400 -0.119 0.000 2.310 71 D HA -0.120 4.519 4.640 -0.002 0.000 0.212 71 D C 1.964 178.217 176.300 -0.078 0.000 0.965 71 D CA 1.596 55.537 54.000 -0.097 0.000 0.879 71 D CB -0.153 40.577 40.800 -0.116 0.000 0.921 71 D HN 0.387 nan 8.370 nan 0.000 0.510 72 T N -3.964 110.536 114.554 -0.090 0.000 3.086 72 T HA 0.373 4.721 4.350 -0.002 0.000 0.250 72 T C 1.617 176.296 174.700 -0.036 0.000 1.074 72 T CA 0.398 62.449 62.100 -0.080 0.000 0.988 72 T CB 0.572 69.359 68.868 -0.135 0.000 0.988 72 T HN 0.144 nan 8.240 nan 0.000 0.530 73 G N 1.918 110.710 108.800 -0.013 0.000 2.162 73 G HA2 -0.316 3.642 3.960 -0.002 0.000 0.260 73 G HA3 -0.316 3.642 3.960 -0.002 0.000 0.260 73 G C 0.816 175.751 174.900 0.058 0.000 0.976 73 G CA 0.553 45.668 45.100 0.025 0.000 0.655 73 G HN 0.563 nan 8.290 nan 0.000 0.533 74 K N -1.159 119.266 120.400 0.042 0.000 2.243 74 K HA 0.339 4.657 4.320 -0.002 0.000 0.201 74 K C 1.136 177.806 176.600 0.116 0.000 1.051 74 K CA 0.920 57.252 56.287 0.076 0.000 0.970 74 K CB 0.327 32.773 32.500 -0.090 0.000 0.755 74 K HN 0.497 nan 8.250 nan 0.000 0.465 75 M N 1.337 120.990 119.600 0.089 0.000 2.324 75 M HA 0.241 4.719 4.480 -0.002 0.000 0.288 75 M C -1.922 174.443 176.300 0.107 0.000 1.097 75 M CA -1.032 54.322 55.300 0.089 0.000 0.928 75 M CB 1.777 34.407 32.600 0.050 0.000 1.648 75 M HN -0.104 nan 8.290 nan 0.000 0.460 76 L N 5.314 126.610 121.223 0.122 0.000 2.305 76 L HA 0.451 4.790 4.340 -0.002 0.000 0.281 76 L C -1.805 175.195 176.870 0.218 0.000 1.085 76 L CA 0.039 54.963 54.840 0.140 0.000 0.813 76 L CB 0.950 43.069 42.059 0.101 0.000 1.157 76 L HN 0.667 nan 8.230 nan 0.000 0.436 77 Y N 6.004 126.367 120.300 0.105 0.000 2.328 77 Y HA 0.653 5.200 4.550 -0.006 0.000 0.337 77 Y C -0.946 175.060 175.900 0.177 0.000 0.966 77 Y CA -1.042 57.162 58.100 0.173 0.000 1.136 77 Y CB 1.048 39.649 38.460 0.235 0.000 1.170 77 Y HN 0.530 nan 8.280 nan 0.000 0.470 78 I N 8.227 128.585 120.570 -0.353 0.000 2.411 78 I HA 0.196 4.365 4.170 -0.002 0.000 0.284 78 I C -1.199 174.623 176.117 -0.492 0.000 1.012 78 I CA -0.736 60.364 61.300 -0.333 0.000 1.119 78 I CB 0.957 38.867 38.000 -0.152 0.000 1.261 78 I HN 0.526 nan 8.210 nan 0.000 0.448 79 F N 7.150 126.741 119.950 -0.599 0.000 2.404 79 F HA 0.511 5.032 4.527 -0.010 0.000 0.345 79 F C 0.069 175.678 175.800 -0.317 0.000 1.110 79 F CA -0.269 57.488 58.000 -0.406 0.000 1.130 79 F CB 0.612 39.526 39.000 -0.144 0.000 1.129 79 F HN 0.349 nan 8.300 nan 0.000 0.500 80 R N 4.761 124.641 120.500 -1.034 0.000 2.599 80 R HA 0.297 4.636 4.340 -0.002 0.000 0.295 80 R C -0.772 174.976 176.300 -0.921 0.000 0.963 80 R CA -1.033 54.544 56.100 -0.871 0.000 0.883 80 R CB 1.387 31.095 30.300 -0.987 0.000 1.171 80 R HN 0.625 nan 8.270 nan 0.000 0.450 81 H N 1.672 120.540 119.070 -0.337 0.000 2.690 81 H HA 0.096 4.649 4.556 -0.006 0.000 0.365 81 H C -0.667 174.727 175.328 0.109 0.000 1.142 81 H CA 0.534 56.500 56.048 -0.137 0.000 1.417 81 H CB 0.899 30.688 29.762 0.044 0.000 1.446 81 H HN 0.472 nan 8.280 nan 0.000 0.599 82 F N 3.242 123.278 119.950 0.143 0.000 2.872 82 F HA 0.260 4.780 4.527 -0.011 0.000 0.363 82 F C -2.607 173.255 175.800 0.102 0.000 1.357 82 F CA -1.846 56.235 58.000 0.135 0.000 1.174 82 F CB 0.880 39.970 39.000 0.150 0.000 1.860 82 F HN 0.282 nan 8.300 nan 0.000 0.615 83 P HA 0.264 nan 4.420 nan 0.000 0.275 83 P C 0.239 177.506 177.300 -0.056 0.000 1.228 83 P CA 0.035 63.130 63.100 -0.008 0.000 0.786 83 P CB 1.391 33.042 31.700 -0.082 0.000 0.927 84 L N 0.526 121.748 121.223 -0.002 0.000 2.920 84 L HA 0.279 4.618 4.340 -0.002 0.000 0.257 84 L C 0.109 176.963 176.870 -0.027 0.000 1.150 84 L CA 0.107 54.948 54.840 0.002 0.000 0.959 84 L CB 0.043 42.151 42.059 0.081 0.000 1.321 84 L HN 0.437 nan 8.230 nan 0.000 0.555 85 D N -3.919 116.447 120.400 -0.057 0.000 2.677 85 D HA 0.051 4.690 4.640 -0.002 0.000 0.298 85 D C 0.442 176.702 176.300 -0.066 0.000 1.250 85 D CA -0.744 53.222 54.000 -0.056 0.000 0.888 85 D CB 0.531 41.282 40.800 -0.083 0.000 1.397 85 D HN -0.116 nan 8.370 nan 0.000 0.461 86 Y N 0.540 120.744 120.300 -0.160 0.000 2.097 86 Y HA -0.132 4.414 4.550 -0.007 0.000 0.282 86 Y C 2.275 178.056 175.900 -0.198 0.000 1.152 86 Y CA 1.957 59.964 58.100 -0.154 0.000 1.136 86 Y CB 0.002 38.381 38.460 -0.135 0.000 0.975 86 Y HN 0.297 nan 8.280 nan 0.000 0.498 87 R N -0.527 119.834 120.500 -0.230 0.000 2.096 87 R HA -0.186 4.153 4.340 -0.002 0.000 0.240 87 R C 2.567 178.600 176.300 -0.444 0.000 1.139 87 R CA 1.473 57.258 56.100 -0.525 0.000 0.952 87 R CB -1.074 28.516 30.300 -1.183 0.000 0.854 87 R HN 0.539 nan 8.270 nan 0.000 0.436 88 G N 0.863 109.449 108.800 -0.358 0.000 2.403 88 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.216 88 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.216 88 G C 1.307 176.111 174.900 -0.160 0.000 1.154 88 G CA 0.163 45.149 45.100 -0.190 0.000 0.784 88 G HN 0.138 nan 8.290 nan 0.000 0.538 89 L N 0.662 121.762 121.223 -0.204 0.000 2.027 89 L HA 0.101 4.440 4.340 -0.002 0.000 0.206 89 L C 2.553 179.272 176.870 -0.250 0.000 1.074 89 L CA 1.727 56.438 54.840 -0.216 0.000 0.745 89 L CB -0.453 41.480 42.059 -0.210 0.000 0.898 89 L HN -0.036 nan 8.230 nan 0.000 0.433 90 K N -0.040 120.160 120.400 -0.333 0.000 2.097 90 K HA -0.066 4.252 4.320 -0.002 0.000 0.206 90 K C 2.081 178.610 176.600 -0.118 0.000 1.049 90 K CA 1.390 57.499 56.287 -0.297 0.000 0.933 90 K CB -0.717 31.526 32.500 -0.428 0.000 0.717 90 K HN 0.479 nan 8.250 nan 0.000 0.442 91 A N 1.475 124.286 122.820 -0.015 0.000 1.902 91 A HA -0.077 4.242 4.320 -0.002 0.000 0.217 91 A C 2.440 180.080 177.584 0.093 0.000 1.181 91 A CA 2.000 54.142 52.037 0.175 0.000 0.623 91 A CB -0.599 18.539 19.000 0.231 0.000 0.818 91 A HN 0.300 nan 8.150 nan 0.000 0.443 92 A N -0.432 122.291 122.820 -0.161 0.000 1.908 92 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 92 A C 2.266 179.724 177.584 -0.209 0.000 1.181 92 A CA 1.945 53.655 52.037 -0.544 0.000 0.627 92 A CB -0.576 17.976 19.000 -0.746 0.000 0.818 92 A HN 0.548 nan 8.150 nan 0.000 0.445 93 M N -1.393 118.114 119.600 -0.156 0.000 2.086 93 M HA -0.118 4.360 4.480 -0.002 0.000 0.261 93 M C 2.150 178.413 176.300 -0.062 0.000 1.067 93 M CA 1.443 56.670 55.300 -0.122 0.000 1.116 93 M CB -0.416 32.072 32.600 -0.185 0.000 1.348 93 M HN 0.430 nan 8.290 nan 0.000 0.407 94 L N 0.577 121.734 121.223 -0.111 0.000 2.131 94 L HA -0.153 4.186 4.340 -0.002 0.000 0.210 94 L C 2.620 179.294 176.870 -0.328 0.000 1.092 94 L CA 2.062 56.786 54.840 -0.193 0.000 0.759 94 L CB -0.745 41.247 42.059 -0.112 0.000 0.903 94 L HN 0.407 nan 8.230 nan 0.000 0.435 95 S N -2.184 113.320 115.700 -0.327 0.000 2.440 95 S HA -0.242 4.226 4.470 -0.002 0.000 0.238 95 S C 1.921 176.600 174.600 0.131 0.000 1.010 95 S CA 1.128 59.099 58.200 -0.382 0.000 0.972 95 S CB -1.015 62.148 63.200 -0.063 0.000 0.774 95 S HN 0.651 nan 8.310 nan 0.000 0.501 96 H N 0.832 119.973 119.070 0.120 0.000 2.546 96 H HA 0.245 4.799 4.556 -0.004 0.000 0.277 96 H C 2.234 177.586 175.328 0.041 0.000 1.004 96 H CA 0.779 56.920 56.048 0.155 0.000 1.231 96 H CB -0.122 29.685 29.762 0.075 0.000 1.382 96 H HN 0.644 nan 8.280 nan 0.000 0.580 97 A N 0.430 123.259 122.820 0.015 0.000 2.168 97 A HA -0.073 4.246 4.320 -0.002 0.000 0.215 97 A C 0.032 177.415 177.584 -0.335 0.000 1.152 97 A CA 0.373 52.285 52.037 -0.208 0.000 0.716 97 A CB -0.380 18.391 19.000 -0.382 0.000 0.794 97 A HN 0.218 nan 8.150 nan 0.000 0.465 98 Y N 0.268 120.563 120.300 -0.009 0.000 2.417 98 Y HA 0.325 4.875 4.550 -0.001 0.000 0.336 98 Y C 1.014 176.988 175.900 0.124 0.000 0.961 98 Y CA -0.614 57.522 58.100 0.059 0.000 1.215 98 Y CB 0.992 39.484 38.460 0.054 0.000 1.120 98 Y HN 0.310 nan 8.280 nan 0.000 0.499 99 E N 2.215 122.511 120.200 0.159 0.000 2.060 99 E HA -0.019 4.329 4.350 -0.002 0.000 0.189 99 E C 0.038 176.700 176.600 0.104 0.000 0.974 99 E CA 0.412 56.868 56.400 0.093 0.000 0.808 99 E CB 0.245 29.971 29.700 0.043 0.000 0.768 99 E HN 0.502 nan 8.360 nan 0.000 0.453 100 K N 2.123 122.605 120.400 0.136 0.000 2.382 100 K HA -0.067 4.251 4.320 -0.002 0.000 0.275 100 K C 1.306 178.012 176.600 0.176 0.000 1.009 100 K CA 0.039 56.404 56.287 0.130 0.000 0.970 100 K CB 0.622 33.199 32.500 0.128 0.000 0.934 100 K HN 0.161 nan 8.250 nan 0.000 0.479 101 Q N 2.408 122.292 119.800 0.139 0.000 2.112 101 Q HA -0.261 4.078 4.340 -0.002 0.000 0.206 101 Q C 0.990 177.150 176.000 0.266 0.000 0.987 101 Q CA 1.525 57.433 55.803 0.175 0.000 0.858 101 Q CB 0.060 28.867 28.738 0.115 0.000 0.905 101 Q HN 0.514 nan 8.270 nan 0.000 0.420 102 E N 0.784 121.115 120.200 0.218 0.000 2.150 102 E HA -0.138 4.211 4.350 -0.002 0.000 0.193 102 E C 1.580 178.351 176.600 0.285 0.000 0.985 102 E CA 1.104 57.655 56.400 0.252 0.000 0.814 102 E CB -0.048 29.756 29.700 0.173 0.000 0.752 102 E HN 0.524 nan 8.360 nan 0.000 0.466 103 D N -0.229 120.327 120.400 0.260 0.000 2.117 103 D HA -0.143 4.496 4.640 -0.002 0.000 0.198 103 D C 1.799 178.243 176.300 0.241 0.000 0.982 103 D CA 0.680 54.835 54.000 0.259 0.000 0.828 103 D CB -0.455 40.540 40.800 0.326 0.000 0.967 103 D HN 0.208 nan 8.370 nan 0.000 0.464 104 Y N 0.403 120.818 120.300 0.191 0.000 2.114 104 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 104 Y C 2.182 178.180 175.900 0.164 0.000 1.143 104 Y CA 1.458 59.658 58.100 0.166 0.000 1.135 104 Y CB -0.540 38.015 38.460 0.158 0.000 0.980 104 Y HN -0.048 nan 8.280 nan 0.000 0.499 105 F N 1.201 121.278 119.950 0.211 0.000 2.126 105 F HA -0.258 4.269 4.527 -0.001 0.000 0.299 105 F C 2.034 177.823 175.800 -0.020 0.000 1.096 105 F CA 2.111 60.171 58.000 0.101 0.000 1.255 105 F CB -0.686 38.431 39.000 0.196 0.000 0.997 105 F HN 0.048 nan 8.300 nan 0.000 0.479 106 N N 0.004 118.678 118.700 -0.043 0.000 2.309 106 N HA -0.196 4.542 4.740 -0.002 0.000 0.182 106 N C 1.823 177.151 175.510 -0.303 0.000 1.018 106 N CA 1.301 54.240 53.050 -0.184 0.000 0.876 106 N CB -0.793 37.705 38.487 0.018 0.000 0.972 106 N HN 0.453 nan 8.380 nan 0.000 0.434 107 F N 2.289 121.950 119.950 -0.483 0.000 2.084 107 F HA -0.070 4.458 4.527 0.001 0.000 0.296 107 F C 1.906 177.394 175.800 -0.521 0.000 1.111 107 F CA 1.237 58.867 58.000 -0.616 0.000 1.224 107 F CB -0.301 38.105 39.000 -0.990 0.000 0.991 107 F HN -0.051 nan 8.300 nan 0.000 0.471 108 N N 0.970 119.341 118.700 -0.547 0.000 2.166 108 N HA -0.221 4.518 4.740 -0.002 0.000 0.186 108 N C 1.872 176.950 175.510 -0.720 0.000 1.019 108 N CA 1.449 54.079 53.050 -0.699 0.000 0.856 108 N CB -0.535 37.553 38.487 -0.665 0.000 0.993 108 N HN 0.405 nan 8.380 nan 0.000 0.426 109 K N 0.957 120.964 120.400 -0.655 0.000 2.057 109 K HA -0.039 4.279 4.320 -0.002 0.000 0.207 109 K C 1.936 178.349 176.600 -0.312 0.000 1.049 109 K CA 1.318 57.335 56.287 -0.451 0.000 0.931 109 K CB -0.077 32.062 32.500 -0.602 0.000 0.714 109 K HN 0.099 nan 8.250 nan 0.000 0.440 110 A N 0.446 123.017 122.820 -0.415 0.000 1.933 110 A HA -0.091 4.228 4.320 -0.002 0.000 0.218 110 A C 2.210 179.556 177.584 -0.397 0.000 1.175 110 A CA 1.572 53.395 52.037 -0.357 0.000 0.628 110 A CB -0.544 18.231 19.000 -0.374 0.000 0.814 110 A HN 0.173 nan 8.150 nan 0.000 0.444 111 V N -1.099 118.457 119.914 -0.597 0.000 2.307 111 V HA -0.224 3.894 4.120 -0.002 0.000 0.245 111 V C 2.303 178.247 176.094 -0.250 0.000 1.045 111 V CA 1.967 63.962 62.300 -0.509 0.000 1.024 111 V CB -1.051 30.398 31.823 -0.622 0.000 0.651 111 V HN 0.516 nan 8.190 nan 0.000 0.449 112 F N 1.102 120.929 119.950 -0.206 0.000 2.095 112 F HA -0.170 4.347 4.527 -0.017 0.000 0.298 112 F C 2.412 178.192 175.800 -0.034 0.000 1.104 112 F CA 1.696 59.647 58.000 -0.082 0.000 1.232 112 F CB -1.013 37.893 39.000 -0.156 0.000 0.987 112 F HN 0.188 nan 8.300 nan 0.000 0.475 113 N N -0.185 118.575 118.700 0.099 0.000 2.272 113 N HA -0.129 4.610 4.740 -0.002 0.000 0.185 113 N C 1.486 177.007 175.510 0.019 0.000 1.014 113 N CA 1.489 54.567 53.050 0.047 0.000 0.870 113 N CB -0.516 37.958 38.487 -0.021 0.000 0.975 113 N HN 0.291 nan 8.380 nan 0.000 0.433 114 S N -0.566 115.100 115.700 -0.056 0.000 2.561 114 S HA 0.234 4.702 4.470 -0.002 0.000 0.245 114 S C 1.481 176.012 174.600 -0.114 0.000 1.001 114 S CA -0.510 57.622 58.200 -0.114 0.000 1.002 114 S CB -0.307 62.751 63.200 -0.236 0.000 0.805 114 S HN 0.239 nan 8.310 nan 0.000 0.458 115 I N 1.772 122.392 120.570 0.083 0.000 2.248 115 I HA -0.249 3.920 4.170 -0.002 0.000 0.248 115 I C 1.060 177.398 176.117 0.368 0.000 1.107 115 I CA 1.711 63.192 61.300 0.302 0.000 1.373 115 I CB -0.085 38.189 38.000 0.456 0.000 1.055 115 I HN 0.185 nan 8.210 nan 0.000 0.418 116 D N 0.220 120.760 120.400 0.232 0.000 2.351 116 D HA -0.100 4.539 4.640 -0.002 0.000 0.216 116 D C 2.011 178.450 176.300 0.233 0.000 0.968 116 D CA 0.826 54.960 54.000 0.223 0.000 0.899 116 D CB 0.081 40.952 40.800 0.118 0.000 0.907 116 D HN 0.274 nan 8.370 nan 0.000 0.514 117 S N -0.649 115.102 115.700 0.085 0.000 2.556 117 S HA 0.083 4.551 4.470 -0.002 0.000 0.216 117 S C 0.333 174.911 174.600 -0.037 0.000 0.970 117 S CA -0.534 57.660 58.200 -0.009 0.000 0.912 117 S CB 0.249 63.371 63.200 -0.131 0.000 0.790 117 S HN 0.271 nan 8.310 nan 0.000 0.504 118 W N 2.722 124.038 121.300 0.027 0.000 2.089 118 W HA 0.197 4.853 4.660 -0.006 0.000 0.355 118 W C 0.879 177.291 176.519 -0.180 0.000 1.305 118 W CA -0.470 56.762 57.345 -0.187 0.000 1.281 118 W CB 0.251 29.398 29.460 -0.521 0.000 1.183 118 W HN 0.010 nan 8.180 nan 0.000 0.604 119 N N 1.491 120.269 118.700 0.130 0.000 2.437 119 N HA 0.042 4.781 4.740 -0.002 0.000 0.243 119 N C -0.332 175.169 175.510 -0.015 0.000 1.041 119 N CA -0.145 52.969 53.050 0.107 0.000 0.940 119 N CB 0.167 38.731 38.487 0.128 0.000 1.133 119 N HN 0.357 nan 8.380 nan 0.000 0.506 120 Y N 2.392 122.801 120.300 0.181 0.000 2.529 120 Y HA -0.014 4.533 4.550 -0.005 0.000 0.290 120 Y C 1.101 177.093 175.900 0.155 0.000 1.177 120 Y CA 0.261 58.443 58.100 0.137 0.000 1.305 120 Y CB -0.027 38.501 38.460 0.112 0.000 1.047 120 Y HN 0.637 nan 8.280 nan 0.000 0.522 121 Y N 0.206 120.579 120.300 0.120 0.000 2.382 121 Y HA 0.196 4.742 4.550 -0.007 0.000 0.292 121 Y C 0.664 176.581 175.900 0.028 0.000 1.151 121 Y CA 0.251 58.393 58.100 0.071 0.000 1.198 121 Y CB 0.160 38.658 38.460 0.064 0.000 1.195 121 Y HN -0.105 nan 8.280 nan 0.000 0.530 122 N N 1.616 120.282 118.700 -0.057 0.000 2.558 122 N HA 0.141 4.880 4.740 -0.002 0.000 0.233 122 N C -0.022 175.432 175.510 -0.094 0.000 1.038 122 N CA 0.130 53.086 53.050 -0.156 0.000 0.934 122 N CB 0.238 38.696 38.487 -0.049 0.000 1.175 122 N HN 0.462 nan 8.380 nan 0.000 0.512 123 L N 1.260 122.395 121.223 -0.146 0.000 2.622 123 L HA 0.034 4.373 4.340 -0.002 0.000 0.233 123 L C 1.212 178.017 176.870 -0.108 0.000 1.156 123 L CA 0.415 55.175 54.840 -0.133 0.000 0.866 123 L CB -0.025 41.950 42.059 -0.139 0.000 0.980 123 L HN 0.390 nan 8.230 nan 0.000 0.448 124 S N -1.832 113.771 115.700 -0.162 0.000 2.556 124 S HA 0.011 4.479 4.470 -0.002 0.000 0.216 124 S C 0.487 175.124 174.600 0.062 0.000 0.970 124 S CA -0.282 57.778 58.200 -0.234 0.000 0.912 124 S CB -0.113 62.807 63.200 -0.466 0.000 0.790 124 S HN 0.289 nan 8.310 nan 0.000 0.504 125 D N 1.988 122.436 120.400 0.079 0.000 2.346 125 D HA 0.092 4.731 4.640 -0.002 0.000 0.260 125 D C 0.280 176.735 176.300 0.259 0.000 1.252 125 D CA 0.075 54.161 54.000 0.144 0.000 0.895 125 D CB 0.337 41.206 40.800 0.114 0.000 1.097 125 D HN 0.191 nan 8.370 nan 0.000 0.489 126 L N 3.489 124.878 121.223 0.277 0.000 2.741 126 L HA 0.064 4.402 4.340 -0.002 0.000 0.237 126 L C 1.928 178.950 176.870 0.253 0.000 1.178 126 L CA -0.171 54.881 54.840 0.353 0.000 0.973 126 L CB -0.013 42.261 42.059 0.360 0.000 1.255 126 L HN 0.342 nan 8.230 nan 0.000 0.498 127 T N 0.899 115.549 114.554 0.161 0.000 2.721 127 T HA -0.252 4.096 4.350 -0.002 0.000 0.268 127 T C 1.883 176.580 174.700 -0.006 0.000 1.038 127 T CA 1.672 63.810 62.100 0.063 0.000 1.145 127 T CB -0.121 68.773 68.868 0.043 0.000 0.858 127 T HN 0.243 nan 8.240 nan 0.000 0.459 128 L N 0.940 122.120 121.223 -0.070 0.000 2.042 128 L HA 0.004 4.342 4.340 -0.002 0.000 0.210 128 L C 2.120 178.877 176.870 -0.189 0.000 1.076 128 L CA 1.620 56.295 54.840 -0.276 0.000 0.749 128 L CB -0.744 40.858 42.059 -0.763 0.000 0.893 128 L HN 0.280 nan 8.230 nan 0.000 0.432 129 L N -1.107 120.105 121.223 -0.019 0.000 2.093 129 L HA -0.212 4.126 4.340 -0.002 0.000 0.208 129 L C 2.631 179.633 176.870 0.219 0.000 1.085 129 L CA 1.226 56.191 54.840 0.208 0.000 0.755 129 L CB -0.659 41.665 42.059 0.441 0.000 0.904 129 L HN 0.405 nan 8.230 nan 0.000 0.435 130 Q N -0.368 119.459 119.800 0.045 0.000 2.096 130 Q HA -0.236 4.102 4.340 -0.002 0.000 0.204 130 Q C 2.377 178.287 176.000 -0.149 0.000 0.982 130 Q CA 1.359 57.011 55.803 -0.252 0.000 0.850 130 Q CB -0.215 28.389 28.738 -0.223 0.000 0.901 130 Q HN 0.370 nan 8.270 nan 0.000 0.422 131 R N 1.002 121.450 120.500 -0.086 0.000 2.075 131 R HA -0.122 4.217 4.340 -0.002 0.000 0.232 131 R C 2.050 178.323 176.300 -0.045 0.000 1.126 131 R CA 1.194 57.249 56.100 -0.075 0.000 0.963 131 R CB -0.248 29.998 30.300 -0.089 0.000 0.858 131 R HN 0.284 nan 8.270 nan 0.000 0.435 132 I N 1.004 121.557 120.570 -0.028 0.000 2.226 132 I HA -0.230 3.938 4.170 -0.002 0.000 0.245 132 I C 2.637 178.840 176.117 0.142 0.000 1.100 132 I CA 1.222 62.532 61.300 0.017 0.000 1.374 132 I CB -0.374 37.604 38.000 -0.035 0.000 1.057 132 I HN 0.253 nan 8.210 nan 0.000 0.413 133 A N 0.825 123.758 122.820 0.189 0.000 1.877 133 A HA -0.204 4.114 4.320 -0.002 0.000 0.216 133 A C 2.565 180.206 177.584 0.095 0.000 1.186 133 A CA 1.972 54.143 52.037 0.223 0.000 0.620 133 A CB -0.950 18.144 19.000 0.156 0.000 0.822 133 A HN 0.424 nan 8.150 nan 0.000 0.443 134 A N -0.279 122.539 122.820 -0.004 0.000 1.883 134 A HA -0.108 4.210 4.320 -0.002 0.000 0.217 134 A C 2.158 179.754 177.584 0.020 0.000 1.186 134 A CA 1.634 53.662 52.037 -0.015 0.000 0.624 134 A CB -0.705 18.265 19.000 -0.051 0.000 0.822 134 A HN 0.487 nan 8.150 nan 0.000 0.444 135 L N 0.397 121.635 121.223 0.025 0.000 2.191 135 L HA -0.133 4.205 4.340 -0.002 0.000 0.212 135 L C 2.386 179.294 176.870 0.062 0.000 1.103 135 L CA 1.440 56.297 54.840 0.028 0.000 0.769 135 L CB -0.260 41.803 42.059 0.007 0.000 0.908 135 L HN 0.605 nan 8.230 nan 0.000 0.438 136 S N -2.055 113.714 115.700 0.115 0.000 2.577 136 S HA 0.065 4.533 4.470 -0.002 0.000 0.219 136 S C 0.683 175.372 174.600 0.148 0.000 0.962 136 S CA -0.391 57.914 58.200 0.174 0.000 0.921 136 S CB -0.065 63.333 63.200 0.329 0.000 0.789 136 S HN 0.480 nan 8.310 nan 0.000 0.497 137 N N 0.499 119.254 118.700 0.091 0.000 2.747 137 N HA -0.142 4.597 4.740 -0.002 0.000 0.249 137 N C -0.689 174.848 175.510 0.045 0.000 1.107 137 N CA 0.534 53.618 53.050 0.056 0.000 0.707 137 N CB -1.673 36.843 38.487 0.049 0.000 1.054 137 N HN 0.511 nan 8.380 nan 0.000 0.555 138 L N 1.523 122.781 121.223 0.059 0.000 2.313 138 L HA 0.183 4.522 4.340 -0.002 0.000 0.282 138 L C 0.702 177.586 176.870 0.023 0.000 1.092 138 L CA 0.076 54.926 54.840 0.016 0.000 0.831 138 L CB 0.470 42.550 42.059 0.035 0.000 1.159 138 L HN -0.035 nan 8.230 nan 0.000 0.442 139 K N 2.927 123.333 120.400 0.009 0.000 2.380 139 K HA -0.038 4.281 4.320 -0.002 0.000 0.267 139 K C 0.720 177.350 176.600 0.050 0.000 0.990 139 K CA -0.089 56.207 56.287 0.016 0.000 0.946 139 K CB 0.574 33.079 32.500 0.009 0.000 0.937 139 K HN 0.566 nan 8.250 nan 0.000 0.491 140 Q N 2.135 121.955 119.800 0.033 0.000 2.135 140 Q HA -0.212 4.127 4.340 -0.002 0.000 0.204 140 Q C 1.219 177.296 176.000 0.129 0.000 0.981 140 Q CA 2.373 58.215 55.803 0.065 0.000 0.856 140 Q CB -0.179 28.569 28.738 0.016 0.000 0.902 140 Q HN 0.730 nan 8.270 nan 0.000 0.425 141 D N -0.760 119.683 120.400 0.073 0.000 2.144 141 D HA -0.117 4.522 4.640 -0.002 0.000 0.200 141 D C 1.598 177.929 176.300 0.052 0.000 0.978 141 D CA 1.497 55.532 54.000 0.058 0.000 0.833 141 D CB -0.782 40.035 40.800 0.028 0.000 0.961 141 D HN 0.285 nan 8.370 nan 0.000 0.470 142 A N -0.132 122.715 122.820 0.045 0.000 1.930 142 A HA -0.010 4.309 4.320 -0.002 0.000 0.217 142 A C 2.099 179.698 177.584 0.026 0.000 1.175 142 A CA 1.092 53.133 52.037 0.007 0.000 0.627 142 A CB -1.192 17.791 19.000 -0.030 0.000 0.815 142 A HN 0.271 nan 8.150 nan 0.000 0.443 143 F N 1.607 121.525 119.950 -0.054 0.000 2.069 143 F HA -0.229 4.295 4.527 -0.004 0.000 0.298 143 F C 2.073 177.861 175.800 -0.019 0.000 1.113 143 F CA 2.221 60.202 58.000 -0.032 0.000 1.214 143 F CB -0.239 38.761 39.000 -0.001 0.000 0.978 143 F HN 0.204 nan 8.300 nan 0.000 0.474 144 N N 0.417 119.196 118.700 0.132 0.000 2.166 144 N HA -0.222 4.517 4.740 -0.002 0.000 0.186 144 N C 1.892 177.355 175.510 -0.078 0.000 1.019 144 N CA 1.394 54.457 53.050 0.022 0.000 0.856 144 N CB -0.666 37.893 38.487 0.120 0.000 0.993 144 N HN 0.569 nan 8.380 nan 0.000 0.426 145 Q N 0.642 120.410 119.800 -0.054 0.000 2.050 145 Q HA -0.055 4.284 4.340 -0.002 0.000 0.202 145 Q C 1.903 177.836 176.000 -0.113 0.000 0.980 145 Q CA 1.691 57.454 55.803 -0.067 0.000 0.840 145 Q CB -0.070 28.641 28.738 -0.045 0.000 0.898 145 Q HN 0.329 nan 8.270 nan 0.000 0.424 146 A N 0.457 123.186 122.820 -0.152 0.000 1.898 146 A HA -0.152 4.166 4.320 -0.002 0.000 0.216 146 A C 1.917 179.368 177.584 -0.221 0.000 1.181 146 A CA 1.225 53.159 52.037 -0.172 0.000 0.620 146 A CB -0.536 18.354 19.000 -0.184 0.000 0.819 146 A HN 0.490 nan 8.150 nan 0.000 0.442 147 I N 0.152 120.526 120.570 -0.327 0.000 3.001 147 I HA -0.077 4.092 4.170 -0.002 0.000 0.268 147 I C 0.744 176.732 176.117 -0.215 0.000 1.267 147 I CA 0.871 61.967 61.300 -0.340 0.000 1.472 147 I CB -0.158 37.517 38.000 -0.540 0.000 1.089 147 I HN 0.251 nan 8.210 nan 0.000 0.468 148 N N -0.388 118.214 118.700 -0.163 0.000 2.197 148 N HA 0.034 4.772 4.740 -0.002 0.000 0.228 148 N C -0.122 175.331 175.510 -0.096 0.000 1.212 148 N CA 0.013 52.999 53.050 -0.107 0.000 0.883 148 N CB 0.302 38.747 38.487 -0.070 0.000 1.107 148 N HN 0.172 nan 8.380 nan 0.000 0.519 149 D N 1.880 122.211 120.400 -0.114 0.000 2.359 149 D HA 0.021 4.660 4.640 -0.002 0.000 0.250 149 D C 1.135 177.372 176.300 -0.105 0.000 1.264 149 D CA 0.124 54.063 54.000 -0.102 0.000 0.911 149 D CB 0.903 41.637 40.800 -0.110 0.000 1.056 149 D HN 0.017 nan 8.370 nan 0.000 0.499 150 K N 3.416 123.766 120.400 -0.082 0.000 2.097 150 K HA -0.156 4.162 4.320 -0.002 0.000 0.206 150 K C 1.472 178.022 176.600 -0.083 0.000 1.049 150 K CA 0.946 57.187 56.287 -0.077 0.000 0.933 150 K CB 0.284 32.750 32.500 -0.056 0.000 0.717 150 K HN 0.272 nan 8.250 nan 0.000 0.442 151 K N 0.336 120.689 120.400 -0.080 0.000 2.057 151 K HA -0.118 4.200 4.320 -0.002 0.000 0.207 151 K C 2.028 178.560 176.600 -0.113 0.000 1.049 151 K CA 1.179 57.419 56.287 -0.079 0.000 0.931 151 K CB -0.047 32.414 32.500 -0.064 0.000 0.714 151 K HN 0.151 nan 8.250 nan 0.000 0.440 152 I N 1.209 121.685 120.570 -0.158 0.000 2.286 152 I HA -0.214 3.955 4.170 -0.002 0.000 0.245 152 I C 2.413 178.389 176.117 -0.236 0.000 1.104 152 I CA 1.204 62.343 61.300 -0.269 0.000 1.397 152 I CB -0.801 36.978 38.000 -0.368 0.000 1.072 152 I HN 0.300 nan 8.210 nan 0.000 0.417 153 M N 0.818 120.311 119.600 -0.178 0.000 2.080 153 M HA -0.277 4.202 4.480 -0.002 0.000 0.260 153 M C 1.748 177.979 176.300 -0.116 0.000 1.068 153 M CA 2.066 57.278 55.300 -0.147 0.000 1.109 153 M CB -0.235 32.290 32.600 -0.124 0.000 1.342 153 M HN 0.109 nan 8.290 nan 0.000 0.405 154 D N 0.313 120.654 120.400 -0.097 0.000 2.117 154 D HA -0.193 4.446 4.640 -0.002 0.000 0.197 154 D C 1.854 178.114 176.300 -0.067 0.000 0.987 154 D CA 1.404 55.360 54.000 -0.074 0.000 0.829 154 D CB -0.382 40.382 40.800 -0.061 0.000 0.961 154 D HN 0.458 nan 8.370 nan 0.000 0.460 155 K N 0.461 120.815 120.400 -0.076 0.000 2.032 155 K HA -0.118 4.200 4.320 -0.002 0.000 0.209 155 K C 2.258 178.840 176.600 -0.029 0.000 1.048 155 K CA 0.887 57.144 56.287 -0.050 0.000 0.927 155 K CB -0.176 32.287 32.500 -0.061 0.000 0.712 155 K HN 0.062 nan 8.250 nan 0.000 0.441 156 I N 1.018 121.557 120.570 -0.051 0.000 2.127 156 I HA -0.287 3.881 4.170 -0.002 0.000 0.241 156 I C 2.303 178.399 176.117 -0.035 0.000 1.075 156 I CA 1.449 62.744 61.300 -0.010 0.000 1.334 156 I CB -0.358 37.616 38.000 -0.044 0.000 1.040 156 I HN 0.147 nan 8.210 nan 0.000 0.405 157 V N -1.623 118.248 119.914 -0.071 0.000 2.515 157 V HA -0.188 3.930 4.120 -0.002 0.000 0.250 157 V C 1.793 177.843 176.094 -0.073 0.000 1.058 157 V CA 2.070 64.315 62.300 -0.092 0.000 1.064 157 V CB -1.269 30.497 31.823 -0.095 0.000 0.675 157 V HN 0.399 nan 8.190 nan 0.000 0.461 158 N N 0.835 119.507 118.700 -0.048 0.000 2.142 158 N HA -0.151 4.588 4.740 -0.002 0.000 0.186 158 N C 1.542 177.045 175.510 -0.011 0.000 1.023 158 N CA 1.557 54.588 53.050 -0.032 0.000 0.852 158 N CB -0.238 38.234 38.487 -0.025 0.000 0.998 158 N HN 0.511 nan 8.380 nan 0.000 0.424 159 D N 0.557 120.965 120.400 0.013 0.000 2.144 159 D HA -0.157 4.481 4.640 -0.002 0.000 0.199 159 D C 1.736 178.090 176.300 0.090 0.000 0.984 159 D CA 0.916 54.954 54.000 0.064 0.000 0.834 159 D CB -0.082 40.774 40.800 0.094 0.000 0.955 159 D HN 0.312 nan 8.370 nan 0.000 0.465 160 K N 0.894 121.301 120.400 0.013 0.000 2.025 160 K HA -0.133 4.185 4.320 -0.002 0.000 0.207 160 K C 2.132 178.673 176.600 -0.098 0.000 1.049 160 K CA 1.701 57.927 56.287 -0.102 0.000 0.933 160 K CB -0.009 32.267 32.500 -0.374 0.000 0.714 160 K HN 0.118 nan 8.250 nan 0.000 0.438 161 S N 1.080 116.726 115.700 -0.088 0.000 2.382 161 S HA -0.170 4.299 4.470 -0.002 0.000 0.228 161 S C 2.039 176.624 174.600 -0.025 0.000 1.027 161 S CA 1.019 59.184 58.200 -0.059 0.000 0.991 161 S CB -0.549 62.618 63.200 -0.055 0.000 0.823 161 S HN 0.330 nan 8.310 nan 0.000 0.469 162 L N 2.263 123.478 121.223 -0.014 0.000 2.042 162 L HA 0.075 4.413 4.340 -0.002 0.000 0.210 162 L C 2.750 179.602 176.870 -0.030 0.000 1.076 162 L CA 1.809 56.641 54.840 -0.013 0.000 0.749 162 L CB -1.343 40.718 42.059 0.004 0.000 0.893 162 L HN 0.400 nan 8.230 nan 0.000 0.432 163 A N -0.695 122.113 122.820 -0.021 0.000 1.930 163 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 163 A C 2.275 179.816 177.584 -0.073 0.000 1.175 163 A CA 1.827 53.789 52.037 -0.125 0.000 0.627 163 A CB -0.766 18.037 19.000 -0.329 0.000 0.815 163 A HN 0.490 nan 8.150 nan 0.000 0.443 164 I N 0.177 120.768 120.570 0.035 0.000 2.179 164 I HA -0.276 3.893 4.170 -0.002 0.000 0.242 164 I C 2.162 178.281 176.117 0.003 0.000 1.088 164 I CA 1.301 62.638 61.300 0.060 0.000 1.357 164 I CB -0.398 37.648 38.000 0.076 0.000 1.051 164 I HN 0.320 nan 8.210 nan 0.000 0.409 165 N N 0.724 119.415 118.700 -0.015 0.000 2.135 165 N HA -0.115 4.624 4.740 -0.002 0.000 0.186 165 N C 1.712 177.193 175.510 -0.049 0.000 1.027 165 N CA 1.148 54.184 53.050 -0.023 0.000 0.849 165 N CB -0.166 38.308 38.487 -0.022 0.000 1.002 165 N HN 0.243 nan 8.380 nan 0.000 0.425 166 K N 0.404 120.752 120.400 -0.087 0.000 2.323 166 K HA 0.236 4.555 4.320 -0.002 0.000 0.197 166 K C 1.480 177.902 176.600 -0.297 0.000 1.043 166 K CA 0.260 56.458 56.287 -0.148 0.000 0.997 166 K CB 0.418 32.837 32.500 -0.136 0.000 0.807 166 K HN 0.222 nan 8.250 nan 0.000 0.497 167 L N -0.728 120.337 121.223 -0.263 0.000 2.966 167 L HA 0.258 4.596 4.340 -0.002 0.000 0.262 167 L C 0.563 177.406 176.870 -0.045 0.000 1.165 167 L CA 0.042 54.683 54.840 -0.332 0.000 0.978 167 L CB 0.490 42.388 42.059 -0.267 0.000 1.337 167 L HN 0.204 nan 8.230 nan 0.000 0.563 168 G N 2.045 110.832 108.800 -0.022 0.000 2.295 168 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.287 168 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.287 168 G C 0.058 174.971 174.900 0.022 0.000 1.055 168 G CA 0.029 45.153 45.100 0.039 0.000 0.922 168 G HN 0.302 nan 8.290 nan 0.000 0.503 169 I N 0.540 121.094 120.570 -0.027 0.000 2.395 169 I HA 0.410 4.578 4.170 -0.002 0.000 0.289 169 I C 1.576 177.662 176.117 -0.051 0.000 1.023 169 I CA 0.354 61.580 61.300 -0.123 0.000 1.350 169 I CB 1.374 39.166 38.000 -0.346 0.000 1.409 169 I HN 0.391 nan 8.210 nan 0.000 0.507 170 T N 1.698 116.198 114.554 -0.090 0.000 3.321 170 T HA 0.364 4.713 4.350 -0.002 0.000 0.251 170 T C 0.538 175.217 174.700 -0.034 0.000 0.999 170 T CA 0.031 62.134 62.100 0.005 0.000 1.186 170 T CB 0.052 68.933 68.868 0.021 0.000 1.163 170 T HN 0.523 nan 8.240 nan 0.000 0.399 171 A N 2.144 124.919 122.820 -0.074 0.000 2.295 171 A HA 0.748 5.066 4.320 -0.002 0.000 0.318 171 A C 0.382 177.873 177.584 -0.155 0.000 1.134 171 A CA -0.165 51.835 52.037 -0.061 0.000 0.827 171 A CB 0.787 19.781 19.000 -0.011 0.000 1.136 171 A HN 0.842 nan 8.150 nan 0.000 0.493 172 T N -0.708 113.786 114.554 -0.099 0.000 2.924 172 T HA 0.800 5.149 4.350 -0.002 0.000 0.291 172 T C -3.089 171.616 174.700 0.009 0.000 1.045 172 T CA -2.065 59.967 62.100 -0.114 0.000 1.015 172 T CB 1.677 70.487 68.868 -0.097 0.000 1.103 172 T HN 0.375 nan 8.240 nan 0.000 0.496 173 P HA 0.524 nan 4.420 nan 0.000 0.277 173 P C -0.852 176.277 177.300 -0.285 0.000 1.240 173 P CA -0.734 62.254 63.100 -0.187 0.000 0.798 173 P CB 0.492 32.024 31.700 -0.279 0.000 0.979 174 I N 1.768 122.083 120.570 -0.424 0.000 2.545 174 I HA 0.403 4.571 4.170 -0.002 0.000 0.292 174 I C -0.482 175.318 176.117 -0.528 0.000 1.040 174 I CA -0.501 60.580 61.300 -0.365 0.000 1.068 174 I CB 1.247 39.069 38.000 -0.297 0.000 1.251 174 I HN 0.257 nan 8.210 nan 0.000 0.424 175 F N 4.981 124.853 119.950 -0.132 0.000 2.520 175 F HA 0.545 5.069 4.527 -0.006 0.000 0.322 175 F C -0.455 175.229 175.800 -0.193 0.000 1.103 175 F CA -0.654 57.351 58.000 0.008 0.000 0.926 175 F CB 1.744 40.858 39.000 0.189 0.000 1.154 175 F HN 0.123 nan 8.300 nan 0.000 0.453 176 F N 3.723 123.929 119.950 0.427 0.000 2.449 176 F HA 0.628 5.155 4.527 -0.000 0.000 0.342 176 F C -0.289 175.707 175.800 0.327 0.000 1.127 176 F CA -0.821 57.387 58.000 0.347 0.000 0.975 176 F CB 1.347 40.489 39.000 0.236 0.000 1.146 176 F HN 0.160 nan 8.300 nan 0.000 0.444 177 I N 4.985 125.839 120.570 0.472 0.000 2.439 177 I HA 0.464 4.632 4.170 -0.002 0.000 0.285 177 I C -0.741 175.525 176.117 0.249 0.000 1.021 177 I CA -0.669 60.819 61.300 0.313 0.000 1.091 177 I CB 1.750 39.885 38.000 0.224 0.000 1.242 177 I HN 0.641 nan 8.210 nan 0.000 0.439 178 K N 4.561 125.070 120.400 0.181 0.000 2.533 178 K HA 0.545 4.864 4.320 -0.002 0.000 0.284 178 K C -1.523 175.135 176.600 0.097 0.000 1.025 178 K CA -1.104 55.263 56.287 0.132 0.000 0.900 178 K CB 1.514 34.090 32.500 0.127 0.000 1.519 178 K HN 0.136 nan 8.250 nan 0.000 0.432 179 L N 2.222 123.488 121.223 0.071 0.000 2.499 179 L HA 0.060 4.399 4.340 -0.002 0.000 0.273 179 L C 0.472 177.378 176.870 0.060 0.000 1.195 179 L CA 0.341 55.216 54.840 0.058 0.000 0.882 179 L CB -0.306 41.777 42.059 0.040 0.000 1.133 179 L HN 0.699 nan 8.230 nan 0.000 0.483 180 N N 2.503 121.241 118.700 0.062 0.000 3.127 180 N HA -0.032 4.707 4.740 -0.002 0.000 0.317 180 N C -1.019 174.518 175.510 0.045 0.000 1.242 180 N CA 0.073 53.157 53.050 0.058 0.000 1.203 180 N CB -0.493 38.033 38.487 0.064 0.000 1.462 180 N HN 0.480 nan 8.380 nan 0.000 0.546 181 D N -0.422 120.002 120.400 0.041 0.000 2.492 181 D HA 0.233 4.871 4.640 -0.002 0.000 0.248 181 D C 0.039 176.360 176.300 0.036 0.000 1.101 181 D CA -0.550 53.471 54.000 0.035 0.000 0.840 181 D CB 1.085 41.905 40.800 0.032 0.000 1.209 181 D HN -0.008 nan 8.370 nan 0.000 0.524 182 D N 2.367 122.787 120.400 0.033 0.000 2.277 182 D HA -0.034 4.604 4.640 -0.002 0.000 0.208 182 D C 1.018 177.342 176.300 0.039 0.000 0.962 182 D CA 0.798 54.817 54.000 0.032 0.000 0.865 182 D CB 0.298 41.113 40.800 0.026 0.000 0.939 182 D HN 0.461 nan 8.370 nan 0.000 0.510 183 K N -0.140 120.283 120.400 0.039 0.000 2.444 183 K HA 0.148 4.467 4.320 -0.002 0.000 0.193 183 K C 0.548 177.185 176.600 0.062 0.000 1.024 183 K CA -0.030 56.283 56.287 0.044 0.000 1.077 183 K CB 0.587 33.108 32.500 0.034 0.000 0.833 183 K HN -0.128 nan 8.250 nan 0.000 0.517 184 S N 0.294 116.034 115.700 0.066 0.000 2.578 184 S HA 0.249 4.718 4.470 -0.002 0.000 0.283 184 S C -1.426 173.249 174.600 0.124 0.000 1.195 184 S CA -0.701 57.550 58.200 0.084 0.000 1.050 184 S CB 0.523 63.757 63.200 0.056 0.000 1.012 184 S HN 0.213 nan 8.310 nan 0.000 0.511 185 Y N 4.970 125.284 120.300 0.024 0.000 2.331 185 Y HA 0.710 5.259 4.550 -0.001 0.000 0.338 185 Y C -0.834 175.086 175.900 0.033 0.000 0.992 185 Y CA -0.878 57.237 58.100 0.027 0.000 1.121 185 Y CB 0.626 39.099 38.460 0.022 0.000 1.184 185 Y HN 0.481 nan 8.280 nan 0.000 0.469 186 I N 6.246 126.377 120.570 -0.732 0.000 2.607 186 I HA 0.205 4.374 4.170 -0.002 0.000 0.290 186 I C -0.906 174.836 176.117 -0.625 0.000 1.129 186 I CA -0.786 60.179 61.300 -0.559 0.000 1.042 186 I CB 1.960 39.847 38.000 -0.188 0.000 1.242 186 I HN 0.708 nan 8.210 nan 0.000 0.421 187 E N 6.321 126.238 120.200 -0.473 0.000 2.366 187 E HA 0.001 4.349 4.350 -0.002 0.000 0.266 187 E C 1.080 177.600 176.600 -0.135 0.000 1.015 187 E CA -0.025 56.228 56.400 -0.246 0.000 0.906 187 E CB 0.604 30.220 29.700 -0.139 0.000 0.979 187 E HN 0.605 nan 8.360 nan 0.000 0.443 188 H N 4.866 123.903 119.070 -0.055 0.000 2.387 188 H HA -0.126 4.427 4.556 -0.004 0.000 0.299 188 H C 0.685 176.113 175.328 0.167 0.000 1.099 188 H CA 1.287 57.358 56.048 0.040 0.000 1.315 188 H CB 0.105 29.854 29.762 -0.021 0.000 1.380 188 H HN 0.382 nan 8.280 nan 0.000 0.513 189 N N 1.433 119.882 118.700 -0.419 0.000 2.289 189 N HA -0.084 4.654 4.740 -0.002 0.000 0.184 189 N C 1.716 177.162 175.510 -0.107 0.000 1.016 189 N CA 0.777 53.700 53.050 -0.212 0.000 0.872 189 N CB -0.151 38.162 38.487 -0.291 0.000 0.973 189 N HN 0.524 nan 8.380 nan 0.000 0.433 190 K N 0.463 120.807 120.400 -0.094 0.000 2.283 190 K HA -0.019 4.300 4.320 -0.002 0.000 0.202 190 K C 1.241 177.816 176.600 -0.041 0.000 1.048 190 K CA 0.750 56.998 56.287 -0.065 0.000 0.948 190 K CB 0.274 32.741 32.500 -0.055 0.000 0.742 190 K HN 0.160 nan 8.250 nan 0.000 0.458 191 V N -1.661 118.268 119.914 0.025 0.000 3.085 191 V HA 0.246 4.365 4.120 -0.002 0.000 0.345 191 V C -0.075 176.051 176.094 0.053 0.000 1.397 191 V CA -0.689 61.667 62.300 0.094 0.000 1.165 191 V CB -0.282 31.664 31.823 0.204 0.000 1.153 191 V HN -0.002 nan 8.190 nan 0.000 0.495 192 K N 1.359 121.655 120.400 -0.172 0.000 2.138 192 K HA 0.500 4.819 4.320 -0.002 0.000 0.263 192 K C -1.130 175.138 176.600 -0.554 0.000 0.965 192 K CA -0.551 55.528 56.287 -0.347 0.000 0.868 192 K CB 0.840 33.206 32.500 -0.224 0.000 1.083 192 K HN 0.620 nan 8.250 nan 0.000 0.443 193 H N 1.670 120.709 119.070 -0.052 0.000 2.782 193 H HA 0.329 4.883 4.556 -0.004 0.000 0.347 193 H C -0.508 174.860 175.328 0.067 0.000 1.038 193 H CA -0.946 55.140 56.048 0.063 0.000 1.255 193 H CB 2.095 31.983 29.762 0.209 0.000 1.623 193 H HN 0.853 nan 8.280 nan 0.000 0.525 194 G N 0.676 109.518 108.800 0.070 0.000 2.482 194 G HA2 0.558 4.516 3.960 -0.002 0.000 0.317 194 G HA3 0.558 4.516 3.960 -0.002 0.000 0.317 194 G C 0.135 175.049 174.900 0.024 0.000 1.241 194 G CA -0.213 44.906 45.100 0.032 0.000 0.967 194 G HN 0.869 nan 8.290 nan 0.000 0.482 195 G N -0.356 108.479 108.800 0.058 0.000 2.760 195 G HA2 -0.023 3.935 3.960 -0.002 0.000 0.246 195 G HA3 -0.023 3.935 3.960 -0.002 0.000 0.246 195 G C -0.267 174.678 174.900 0.076 0.000 1.359 195 G CA -0.211 44.937 45.100 0.081 0.000 0.861 195 G HN 1.470 nan 8.290 nan 0.000 0.541 196 Y N 1.682 121.966 120.300 -0.026 0.000 2.544 196 Y HA 0.500 5.049 4.550 -0.002 0.000 0.330 196 Y C 0.562 176.378 175.900 -0.140 0.000 1.136 196 Y CA 0.380 58.455 58.100 -0.042 0.000 1.417 196 Y CB 0.538 38.958 38.460 -0.068 0.000 1.229 196 Y HN 0.403 nan 8.280 nan 0.000 0.532 197 K N 6.365 126.516 120.400 -0.414 0.000 2.378 197 K HA 0.170 4.489 4.320 -0.002 0.000 0.252 197 K C -0.676 175.762 176.600 -0.269 0.000 0.931 197 K CA -0.833 55.177 56.287 -0.461 0.000 0.794 197 K CB 1.822 33.693 32.500 -1.048 0.000 1.181 197 K HN 0.859 nan 8.250 nan 0.000 0.425 198 E N 1.742 121.893 120.200 -0.082 0.000 2.392 198 E HA 0.020 4.368 4.350 -0.002 0.000 0.256 198 E C 0.829 177.471 176.600 0.070 0.000 1.145 198 E CA -0.611 55.811 56.400 0.037 0.000 0.929 198 E CB 0.600 30.357 29.700 0.095 0.000 0.998 198 E HN 0.324 nan 8.360 nan 0.000 0.442 199 L N 1.732 122.996 121.223 0.069 0.000 2.013 199 L HA -0.215 4.124 4.340 -0.002 0.000 0.212 199 L C 2.333 179.262 176.870 0.098 0.000 1.073 199 L CA 2.344 57.237 54.840 0.087 0.000 0.753 199 L CB -0.812 41.254 42.059 0.012 0.000 0.890 199 L HN 0.758 nan 8.230 nan 0.000 0.432 200 K N -1.454 118.981 120.400 0.058 0.000 2.152 200 K HA -0.282 4.037 4.320 -0.002 0.000 0.206 200 K C 2.136 178.744 176.600 0.014 0.000 1.048 200 K CA 1.829 58.137 56.287 0.035 0.000 0.933 200 K CB -0.786 31.727 32.500 0.021 0.000 0.721 200 K HN 0.523 nan 8.250 nan 0.000 0.447 201 Y N -0.440 119.785 120.300 -0.126 0.000 2.128 201 Y HA -0.228 4.325 4.550 0.005 0.000 0.284 201 Y C 1.523 177.242 175.900 -0.302 0.000 1.154 201 Y CA 2.080 60.026 58.100 -0.256 0.000 1.149 201 Y CB -0.259 37.949 38.460 -0.420 0.000 0.976 201 Y HN 0.053 nan 8.280 nan 0.000 0.505 202 F N 0.132 120.104 119.950 0.036 0.000 2.163 202 F HA -0.143 4.380 4.527 -0.008 0.000 0.297 202 F C 2.806 178.500 175.800 -0.176 0.000 1.094 202 F CA 1.778 59.705 58.000 -0.123 0.000 1.290 202 F CB -1.295 37.648 39.000 -0.095 0.000 1.017 202 F HN 0.187 nan 8.300 nan 0.000 0.483 203 T N -2.071 112.555 114.554 0.120 0.000 2.788 203 T HA -0.237 4.112 4.350 -0.002 0.000 0.268 203 T C 1.980 176.685 174.700 0.008 0.000 1.044 203 T CA 1.546 63.726 62.100 0.133 0.000 1.139 203 T CB -0.851 68.111 68.868 0.158 0.000 0.867 203 T HN 0.336 nan 8.240 nan 0.000 0.454 204 N N 0.852 119.510 118.700 -0.071 0.000 2.043 204 N HA -0.126 4.613 4.740 -0.002 0.000 0.193 204 N C 1.946 177.362 175.510 -0.157 0.000 1.037 204 N CA 1.760 54.738 53.050 -0.120 0.000 0.851 204 N CB -0.256 38.123 38.487 -0.180 0.000 1.027 204 N HN 0.343 nan 8.380 nan 0.000 0.422 205 V N 1.707 121.466 119.914 -0.259 0.000 2.295 205 V HA -0.194 3.925 4.120 -0.002 0.000 0.246 205 V C 2.364 178.373 176.094 -0.142 0.000 1.049 205 V CA 1.331 63.491 62.300 -0.234 0.000 1.024 205 V CB -0.316 31.286 31.823 -0.368 0.000 0.648 205 V HN 0.295 nan 8.190 nan 0.000 0.447 206 I N -0.187 120.267 120.570 -0.192 0.000 2.286 206 I HA -0.168 4.001 4.170 -0.002 0.000 0.245 206 I C 2.255 178.284 176.117 -0.147 0.000 1.104 206 I CA 1.313 62.445 61.300 -0.280 0.000 1.397 206 I CB -0.517 37.038 38.000 -0.741 0.000 1.072 206 I HN 0.282 nan 8.210 nan 0.000 0.417 207 D N 1.148 121.509 120.400 -0.065 0.000 2.123 207 D HA -0.233 4.406 4.640 -0.002 0.000 0.196 207 D C 2.067 178.425 176.300 0.097 0.000 0.992 207 D CA 1.325 55.373 54.000 0.081 0.000 0.833 207 D CB -0.200 40.651 40.800 0.085 0.000 0.954 207 D HN 0.271 nan 8.370 nan 0.000 0.455 208 K N 0.034 120.451 120.400 0.028 0.000 2.026 208 K HA -0.130 4.188 4.320 -0.002 0.000 0.208 208 K C 2.039 178.659 176.600 0.033 0.000 1.048 208 K CA 0.638 56.938 56.287 0.021 0.000 0.929 208 K CB -0.174 32.318 32.500 -0.013 0.000 0.713 208 K HN -0.024 nan 8.250 nan 0.000 0.439 209 L N 0.717 121.959 121.223 0.031 0.000 2.093 209 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 209 L C 2.154 179.065 176.870 0.067 0.000 1.085 209 L CA 1.590 56.454 54.840 0.040 0.000 0.755 209 L CB -0.802 41.279 42.059 0.036 0.000 0.904 209 L HN 0.290 nan 8.230 nan 0.000 0.435 210 Y N -0.222 120.063 120.300 -0.025 0.000 2.200 210 Y HA -0.087 4.462 4.550 -0.002 0.000 0.290 210 Y C 2.286 178.191 175.900 0.008 0.000 1.137 210 Y CA 1.681 59.779 58.100 -0.003 0.000 1.163 210 Y CB -0.722 37.745 38.460 0.012 0.000 0.988 210 Y HN 0.159 nan 8.280 nan 0.000 0.518 211 G N 0.261 109.066 108.800 0.009 0.000 2.440 211 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.218 211 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.218 211 G C 1.680 176.514 174.900 -0.109 0.000 1.154 211 G CA 1.149 46.206 45.100 -0.070 0.000 0.767 211 G HN 0.398 nan 8.290 nan 0.000 0.552 212 K N 0.513 120.876 120.400 -0.063 0.000 2.057 212 K HA 0.123 4.441 4.320 -0.002 0.000 0.206 212 K C 2.994 179.545 176.600 -0.082 0.000 1.050 212 K CA 0.875 57.130 56.287 -0.053 0.000 0.935 212 K CB -0.248 32.240 32.500 -0.020 0.000 0.715 212 K HN 0.252 nan 8.250 nan 0.000 0.439 213 A N 1.532 124.290 122.820 -0.104 0.000 1.873 213 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 213 A C 2.081 179.563 177.584 -0.170 0.000 1.193 213 A CA 1.616 53.584 52.037 -0.115 0.000 0.629 213 A CB -0.566 18.373 19.000 -0.102 0.000 0.826 213 A HN 0.125 nan 8.150 nan 0.000 0.447 214 I N -0.416 119.970 120.570 -0.307 0.000 2.226 214 I HA -0.167 4.001 4.170 -0.002 0.000 0.245 214 I C 2.525 178.552 176.117 -0.150 0.000 1.100 214 I CA 0.789 61.917 61.300 -0.286 0.000 1.374 214 I CB -0.780 36.961 38.000 -0.431 0.000 1.057 214 I HN 0.128 nan 8.210 nan 0.000 0.413 215 V N 0.392 120.232 119.914 -0.123 0.000 2.287 215 V HA -0.328 3.790 4.120 -0.002 0.000 0.248 215 V C 2.584 178.646 176.094 -0.053 0.000 1.053 215 V CA 2.028 64.285 62.300 -0.071 0.000 1.027 215 V CB -0.644 31.147 31.823 -0.054 0.000 0.646 215 V HN 0.402 nan 8.190 nan 0.000 0.447 216 K N -0.224 120.144 120.400 -0.053 0.000 2.057 216 K HA -0.099 4.220 4.320 -0.002 0.000 0.207 216 K C 1.835 178.417 176.600 -0.031 0.000 1.049 216 K CA 1.365 57.632 56.287 -0.034 0.000 0.931 216 K CB -0.204 32.279 32.500 -0.027 0.000 0.714 216 K HN 0.391 nan 8.250 nan 0.000 0.440 217 L N 1.621 122.819 121.223 -0.043 0.000 2.675 217 L HA -0.056 4.283 4.340 -0.002 0.000 0.238 217 L C -0.273 176.580 176.870 -0.028 0.000 1.155 217 L CA 0.115 54.935 54.840 -0.032 0.000 0.881 217 L CB -0.617 41.418 42.059 -0.039 0.000 1.008 217 L HN 0.292 nan 8.230 nan 0.000 0.443 218 E N 0.000 120.182 120.200 -0.031 0.000 2.725 218 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 218 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 218 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440