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 1o66_1_E DATA FIRST_RESID 0 DATA SEQUENCE SLITVNTLQK XKAAGEKIAX LTAYESSFAA LXDDAGVEXL LVGDSLGXAV DATA SEQUENCE QGRKSTLPVS LRDXCYHTEC VARGAXNAXI VSDLPFGAYQ QSKEQAFAAA DATA SEQUENCE AELXAAGAHX VKLEGGVWXA ETTEFLQXRG IPVCAHIGXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXAQ ALLNDAKAHD DAGAAVVLXE CVLAELAKKV TETVSCPTIG DATA SEQUENCE IGAGADCDGQ VLVXHDXLGI FPGKTAKFVK NFXQGHDSVQ AAVRAYVAEV DATA SEQUENCE KAKTFPAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.606 174.600 0.009 0.000 1.055 0 S CA 0.000 58.202 58.200 0.004 0.000 1.107 0 S CB 0.000 63.202 63.200 0.003 0.000 0.593 1 L N 3.564 124.795 121.223 0.013 0.000 2.513 1 L HA 0.381 4.721 4.340 -0.000 0.000 0.272 1 L C 0.337 177.223 176.870 0.027 0.000 1.187 1 L CA -0.025 54.831 54.840 0.026 0.000 0.895 1 L CB 0.413 42.485 42.059 0.023 0.000 1.147 1 L HN 0.484 nan 8.230 nan 0.000 0.483 2 I N 4.234 124.828 120.570 0.040 0.000 2.396 2 I HA 0.155 4.325 4.170 -0.000 0.000 0.289 2 I C 0.671 176.818 176.117 0.050 0.000 1.056 2 I CA 0.059 61.380 61.300 0.035 0.000 1.365 2 I CB 0.835 38.852 38.000 0.028 0.000 1.407 2 I HN 0.780 nan 8.210 nan 0.000 0.509 3 T N 2.996 117.567 114.554 0.028 0.000 2.841 3 T HA 0.334 4.684 4.350 -0.000 0.000 0.276 3 T C 1.080 175.790 174.700 0.017 0.000 1.003 3 T CA -0.715 61.398 62.100 0.022 0.000 0.995 3 T CB 1.502 70.370 68.868 -0.000 0.000 1.260 3 T HN 0.303 nan 8.240 nan 0.000 0.581 4 V N 1.391 121.312 119.914 0.012 0.000 2.407 4 V HA -0.117 4.003 4.120 -0.000 0.000 0.248 4 V C 2.814 178.910 176.094 0.003 0.000 1.055 4 V CA 2.301 64.606 62.300 0.008 0.000 1.049 4 V CB -1.363 30.463 31.823 0.005 0.000 0.662 4 V HN 0.962 nan 8.190 nan 0.000 0.455 5 N N 0.416 119.116 118.700 0.000 0.000 2.166 5 N HA -0.173 4.566 4.740 -0.000 0.000 0.186 5 N C 1.751 177.261 175.510 -0.001 0.000 1.019 5 N CA 2.112 55.161 53.050 -0.002 0.000 0.856 5 N CB -0.312 38.172 38.487 -0.004 0.000 0.993 5 N HN 0.471 nan 8.380 nan 0.000 0.426 6 T N 0.854 115.408 114.554 0.001 0.000 2.684 6 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 6 T C 1.841 176.541 174.700 -0.001 0.000 1.036 6 T CA 1.344 63.445 62.100 0.001 0.000 1.148 6 T CB -0.363 68.508 68.868 0.004 0.000 0.863 6 T HN 0.204 nan 8.240 nan 0.000 0.436 7 L N 0.727 121.950 121.223 0.000 0.000 2.131 7 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 7 L C 2.882 179.749 176.870 -0.005 0.000 1.092 7 L CA 1.270 56.108 54.840 -0.003 0.000 0.759 7 L CB -0.698 41.360 42.059 -0.002 0.000 0.903 7 L HN 0.342 nan 8.230 nan 0.000 0.435 8 Q N 0.275 120.073 119.800 -0.004 0.000 2.046 8 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 8 Q C 0.834 176.831 176.000 -0.005 0.000 0.975 8 Q CA 0.943 56.744 55.803 -0.004 0.000 0.836 8 Q CB -0.044 28.692 28.738 -0.003 0.000 0.896 8 Q HN 0.475 nan 8.270 nan 0.000 0.428 12 A N 1.472 124.287 122.820 -0.008 0.000 1.933 12 A HA 0.087 4.407 4.320 -0.000 0.000 0.218 12 A C 2.136 179.716 177.584 -0.007 0.000 1.175 12 A CA 2.031 54.065 52.037 -0.006 0.000 0.628 12 A CB -0.562 18.435 19.000 -0.005 0.000 0.814 12 A HN 0.451 nan 8.150 nan 0.000 0.444 13 A N -2.117 120.699 122.820 -0.007 0.000 2.119 13 A HA 0.388 4.708 4.320 -0.000 0.000 0.216 13 A C 1.919 179.498 177.584 -0.008 0.000 1.152 13 A CA 1.351 53.384 52.037 -0.007 0.000 0.708 13 A CB -0.792 18.204 19.000 -0.007 0.000 0.805 13 A HN 1.901 nan 8.150 nan 0.000 0.460 14 G N -0.703 108.092 108.800 -0.010 0.000 2.141 14 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.242 14 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.242 14 G C 0.009 174.901 174.900 -0.013 0.000 0.982 14 G CA 0.373 45.466 45.100 -0.011 0.000 0.662 14 G HN 0.751 nan 8.290 nan 0.000 0.527 15 E N 1.229 121.421 120.200 -0.014 0.000 2.129 15 E HA 0.348 4.698 4.350 -0.000 0.000 0.283 15 E C 0.355 176.943 176.600 -0.021 0.000 1.080 15 E CA -0.714 55.676 56.400 -0.016 0.000 0.867 15 E CB 0.313 30.004 29.700 -0.015 0.000 1.056 15 E HN 0.049 nan 8.360 nan 0.000 0.404 16 K N 4.159 124.544 120.400 -0.026 0.000 2.448 16 K HA 0.138 4.458 4.320 -0.000 0.000 0.278 16 K C 0.145 176.722 176.600 -0.039 0.000 1.009 16 K CA 0.139 56.407 56.287 -0.032 0.000 0.995 16 K CB 0.340 32.818 32.500 -0.037 0.000 0.917 16 K HN 0.529 nan 8.250 nan 0.000 0.481 17 I N 2.100 122.650 120.570 -0.032 0.000 2.396 17 I HA 0.188 4.358 4.170 -0.000 0.000 0.292 17 I C 0.736 176.833 176.117 -0.032 0.000 0.999 17 I CA -0.459 60.825 61.300 -0.028 0.000 1.310 17 I CB 1.418 39.408 38.000 -0.016 0.000 1.404 17 I HN 0.556 nan 8.210 nan 0.000 0.496 21 T N -0.469 113.972 114.554 -0.187 0.000 2.868 21 T HA 0.801 5.151 4.350 -0.000 0.000 0.292 21 T C -0.183 174.208 174.700 -0.515 0.000 1.028 21 T CA -0.109 61.807 62.100 -0.307 0.000 1.059 21 T CB 1.859 70.576 68.868 -0.252 0.000 0.991 21 T HN 0.876 nan 8.240 nan 0.000 0.531 22 A N 1.388 123.772 122.820 -0.728 0.000 2.517 22 A HA 0.645 4.964 4.320 -0.000 0.000 0.297 22 A C -0.866 176.319 177.584 -0.665 0.000 1.050 22 A CA -1.010 50.659 52.037 -0.614 0.000 0.694 22 A CB 0.794 19.645 19.000 -0.249 0.000 1.277 22 A HN 0.940 nan 8.150 nan 0.000 0.400 23 Y N 0.206 120.515 120.300 0.014 0.000 2.540 23 Y HA 0.332 4.882 4.550 -0.000 0.000 0.257 23 Y C 0.531 176.517 175.900 0.143 0.000 1.090 23 Y CA -0.187 57.918 58.100 0.008 0.000 1.242 23 Y CB 0.879 39.240 38.460 -0.164 0.000 1.325 23 Y HN 0.648 nan 8.280 nan 0.000 0.544 24 E N 0.005 120.342 120.200 0.228 0.000 2.336 24 E HA 0.261 4.611 4.350 -0.000 0.000 0.267 24 E C 0.246 176.928 176.600 0.136 0.000 0.906 24 E CA 0.116 56.647 56.400 0.218 0.000 0.781 24 E CB 1.964 31.857 29.700 0.323 0.000 1.261 24 E HN 0.065 nan 8.360 nan 0.000 0.436 25 S N 0.493 116.239 115.700 0.077 0.000 2.355 25 S HA -0.221 4.249 4.470 -0.000 0.000 0.222 25 S C 2.011 176.622 174.600 0.018 0.000 1.031 25 S CA 1.674 59.890 58.200 0.026 0.000 0.993 25 S CB -0.512 62.687 63.200 -0.002 0.000 0.859 25 S HN 0.542 nan 8.310 nan 0.000 0.453 26 S N 1.897 117.602 115.700 0.008 0.000 2.359 26 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 26 S C 1.657 176.168 174.600 -0.149 0.000 1.035 26 S CA 1.267 59.406 58.200 -0.102 0.000 1.018 26 S CB -1.284 61.805 63.200 -0.186 0.000 0.876 26 S HN 0.498 nan 8.310 nan 0.000 0.448 27 F N 2.455 122.382 119.950 -0.038 0.000 2.234 27 F HA 0.209 4.736 4.527 -0.000 0.000 0.299 27 F C 2.844 178.598 175.800 -0.077 0.000 1.087 27 F CA 0.600 58.562 58.000 -0.064 0.000 1.340 27 F CB -0.683 38.271 39.000 -0.077 0.000 1.031 27 F HN 0.322 nan 8.300 nan 0.000 0.500 28 A N 0.110 122.990 122.820 0.099 0.000 1.898 28 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 28 A C 2.416 179.994 177.584 -0.009 0.000 1.181 28 A CA 1.669 53.715 52.037 0.016 0.000 0.620 28 A CB -1.250 17.746 19.000 -0.007 0.000 0.819 28 A HN 0.293 nan 8.150 nan 0.000 0.442 29 A N -0.319 122.489 122.820 -0.020 0.000 1.902 29 A HA 0.118 4.437 4.320 -0.000 0.000 0.217 29 A C 1.495 179.055 177.584 -0.041 0.000 1.181 29 A CA 1.097 53.113 52.037 -0.035 0.000 0.623 29 A CB -0.745 18.228 19.000 -0.046 0.000 0.818 29 A HN 0.644 nan 8.150 nan 0.000 0.443 33 D N 0.389 120.777 120.400 -0.021 0.000 2.263 33 D HA 0.184 4.824 4.640 -0.000 0.000 0.208 33 D C 1.705 177.994 176.300 -0.019 0.000 0.971 33 D CA 1.742 55.731 54.000 -0.020 0.000 0.867 33 D CB -0.533 40.252 40.800 -0.024 0.000 0.929 33 D HN 0.414 nan 8.370 nan 0.000 0.492 34 A N -1.460 121.349 122.820 -0.019 0.000 2.238 34 A HA 0.512 4.832 4.320 -0.000 0.000 0.208 34 A C 2.312 179.887 177.584 -0.016 0.000 1.177 34 A CA 1.412 53.438 52.037 -0.018 0.000 0.804 34 A CB -0.190 18.797 19.000 -0.021 0.000 0.823 34 A HN 1.533 nan 8.150 nan 0.000 0.482 35 G N -1.848 106.943 108.800 -0.014 0.000 2.201 35 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.212 35 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.212 35 G C 0.197 175.090 174.900 -0.011 0.000 0.994 35 G CA -0.088 45.003 45.100 -0.015 0.000 0.644 35 G HN 0.733 nan 8.290 nan 0.000 0.508 36 V N 1.812 121.725 119.914 -0.002 0.000 2.493 36 V HA 0.334 4.454 4.120 -0.000 0.000 0.292 36 V C 1.030 177.122 176.094 -0.004 0.000 1.016 36 V CA 0.575 62.881 62.300 0.011 0.000 1.097 36 V CB 0.932 32.762 31.823 0.011 0.000 0.947 36 V HN 0.481 nan 8.190 nan 0.000 0.479 40 L N 4.686 125.849 121.223 -0.101 0.000 2.264 40 L HA 0.485 4.825 4.340 -0.000 0.000 0.287 40 L C -0.362 176.455 176.870 -0.089 0.000 1.039 40 L CA -0.058 54.739 54.840 -0.073 0.000 0.829 40 L CB 1.507 43.542 42.059 -0.041 0.000 1.211 40 L HN 0.337 nan 8.230 nan 0.000 0.427 41 V N 6.326 126.217 119.914 -0.039 0.000 2.276 41 V HA 0.463 4.583 4.120 -0.000 0.000 0.249 41 V C 1.084 177.242 176.094 0.107 0.000 1.160 41 V CA 0.018 62.339 62.300 0.035 0.000 1.042 41 V CB -0.301 31.556 31.823 0.056 0.000 1.224 41 V HN 0.883 nan 8.190 nan 0.000 0.496 42 G N 2.572 111.482 108.800 0.183 0.000 2.462 42 G HA2 0.417 4.377 3.960 -0.000 0.000 0.319 42 G HA3 0.417 4.377 3.960 -0.000 0.000 0.319 42 G C 0.528 175.514 174.900 0.144 0.000 1.171 42 G CA -0.340 44.855 45.100 0.158 0.000 0.920 42 G HN 0.701 nan 8.290 nan 0.000 0.499 43 D N -0.952 119.497 120.400 0.081 0.000 2.392 43 D HA -0.135 4.505 4.640 -0.000 0.000 0.228 43 D C 2.077 178.368 176.300 -0.015 0.000 1.003 43 D CA 0.864 54.886 54.000 0.038 0.000 0.917 43 D CB -0.177 40.660 40.800 0.063 0.000 0.890 43 D HN 0.290 nan 8.370 nan 0.000 0.532 44 S N 0.401 116.108 115.700 0.012 0.000 2.507 44 S HA -0.156 4.313 4.470 -0.000 0.000 0.235 44 S C 1.905 176.370 174.600 -0.224 0.000 0.988 44 S CA 0.624 58.805 58.200 -0.032 0.000 0.944 44 S CB -0.867 62.380 63.200 0.078 0.000 0.762 44 S HN 0.463 nan 8.310 nan 0.000 0.526 45 L N 0.654 121.631 121.223 -0.410 0.000 2.362 45 L HA 0.351 4.691 4.340 -0.000 0.000 0.219 45 L C 1.354 177.976 176.870 -0.412 0.000 1.134 45 L CA 0.582 54.934 54.840 -0.812 0.000 0.807 45 L CB -1.684 39.792 42.059 -0.971 0.000 0.927 45 L HN 0.213 nan 8.230 nan 0.000 0.447 49 V N 0.401 120.076 119.914 -0.399 0.000 2.806 49 V HA -0.021 4.099 4.120 -0.000 0.000 0.239 49 V C 2.129 178.153 176.094 -0.116 0.000 1.113 49 V CA 1.727 63.871 62.300 -0.260 0.000 1.137 49 V CB -0.205 31.408 31.823 -0.350 0.000 0.865 49 V HN 0.543 nan 8.190 nan 0.000 0.482 50 Q N 0.497 120.228 119.800 -0.115 0.000 2.389 50 Q HA 0.168 4.508 4.340 -0.000 0.000 0.204 50 Q C 1.593 177.572 176.000 -0.035 0.000 0.944 50 Q CA 0.747 56.522 55.803 -0.046 0.000 0.908 50 Q CB 0.221 28.938 28.738 -0.036 0.000 1.002 50 Q HN 0.728 nan 8.270 nan 0.000 0.493 51 G N 1.878 110.652 108.800 -0.044 0.000 2.176 51 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.252 51 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.252 51 G C -0.078 174.815 174.900 -0.010 0.000 1.024 51 G CA 0.252 45.345 45.100 -0.012 0.000 0.755 51 G HN 0.203 nan 8.290 nan 0.000 0.507 52 R N -0.868 119.617 120.500 -0.025 0.000 2.541 52 R HA 0.545 4.884 4.340 -0.000 0.000 0.263 52 R C 1.442 177.725 176.300 -0.027 0.000 1.112 52 R CA -0.090 55.996 56.100 -0.024 0.000 1.170 52 R CB 0.483 30.766 30.300 -0.028 0.000 1.167 52 R HN 0.038 nan 8.270 nan 0.000 0.582 53 K N -0.103 120.279 120.400 -0.030 0.000 2.400 53 K HA 0.064 4.384 4.320 -0.000 0.000 0.194 53 K C 0.587 177.158 176.600 -0.049 0.000 1.033 53 K CA 0.686 56.952 56.287 -0.035 0.000 1.021 53 K CB 0.237 32.719 32.500 -0.031 0.000 0.808 53 K HN 0.766 nan 8.250 nan 0.000 0.505 54 S N -1.588 114.080 115.700 -0.054 0.000 2.656 54 S HA 0.235 4.705 4.470 -0.000 0.000 0.273 54 S C 0.835 175.397 174.600 -0.064 0.000 1.168 54 S CA 0.002 58.161 58.200 -0.068 0.000 0.817 54 S CB 1.439 64.585 63.200 -0.090 0.000 1.146 54 S HN 0.181 nan 8.310 nan 0.000 0.475 55 T N -0.798 113.715 114.554 -0.068 0.000 3.081 55 T HA 0.206 4.556 4.350 -0.000 0.000 0.250 55 T C 1.515 176.201 174.700 -0.022 0.000 1.100 55 T CA 0.193 62.269 62.100 -0.039 0.000 1.038 55 T CB -0.535 68.321 68.868 -0.020 0.000 0.962 55 T HN 0.348 nan 8.240 nan 0.000 0.516 56 L N 2.145 123.306 121.223 -0.103 0.000 2.079 56 L HA 0.069 4.409 4.340 -0.000 0.000 0.210 56 L C -0.292 176.627 176.870 0.081 0.000 1.081 56 L CA 1.565 56.329 54.840 -0.126 0.000 0.752 56 L CB -1.431 40.379 42.059 -0.414 0.000 0.896 56 L HN 0.302 nan 8.230 nan 0.000 0.433 57 P HA 0.001 nan 4.420 nan 0.000 0.245 57 P C 0.363 177.709 177.300 0.077 0.000 1.212 57 P CA 0.333 63.473 63.100 0.067 0.000 0.774 57 P CB 0.068 31.785 31.700 0.028 0.000 0.999 58 V N 1.811 121.773 119.914 0.080 0.000 2.585 58 V HA 0.050 4.170 4.120 -0.000 0.000 0.296 58 V C 1.289 177.448 176.094 0.108 0.000 1.035 58 V CA 0.311 62.660 62.300 0.082 0.000 1.084 58 V CB 0.366 32.233 31.823 0.073 0.000 0.953 58 V HN 0.273 nan 8.190 nan 0.000 0.483 59 S N 4.716 120.472 115.700 0.093 0.000 2.722 59 S HA 0.467 4.937 4.470 -0.000 0.000 0.292 59 S C 0.638 175.294 174.600 0.092 0.000 1.135 59 S CA -0.687 57.565 58.200 0.087 0.000 1.003 59 S CB 1.472 64.709 63.200 0.062 0.000 1.067 59 S HN 0.501 nan 8.310 nan 0.000 0.546 60 L N 0.844 122.114 121.223 0.078 0.000 2.093 60 L HA 0.139 4.479 4.340 -0.000 0.000 0.208 60 L C 2.681 179.596 176.870 0.075 0.000 1.085 60 L CA 1.682 56.566 54.840 0.075 0.000 0.755 60 L CB -0.887 41.206 42.059 0.058 0.000 0.904 60 L HN 0.918 nan 8.230 nan 0.000 0.435 61 R N -0.275 120.264 120.500 0.065 0.000 2.081 61 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 61 R C 0.502 176.862 176.300 0.099 0.000 1.131 61 R CA 1.015 57.152 56.100 0.062 0.000 0.960 61 R CB -0.229 30.089 30.300 0.031 0.000 0.856 61 R HN 0.407 nan 8.270 nan 0.000 0.436 65 Y N 2.076 122.367 120.300 -0.015 0.000 2.114 65 Y HA -0.154 4.396 4.550 -0.000 0.000 0.284 65 Y C 2.580 178.413 175.900 -0.112 0.000 1.143 65 Y CA 2.377 60.420 58.100 -0.096 0.000 1.135 65 Y CB -0.597 37.752 38.460 -0.187 0.000 0.980 65 Y HN 0.450 nan 8.280 nan 0.000 0.499 66 H N -1.100 117.945 119.070 -0.042 0.000 2.457 66 H HA -0.087 4.468 4.556 -0.000 0.000 0.294 66 H C 2.097 177.379 175.328 -0.076 0.000 1.064 66 H CA 1.717 57.703 56.048 -0.104 0.000 1.330 66 H CB -0.431 29.384 29.762 0.089 0.000 1.395 66 H HN 0.378 nan 8.280 nan 0.000 0.541 67 T N 0.706 115.299 114.554 0.065 0.000 2.777 67 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 67 T C 1.876 176.558 174.700 -0.030 0.000 1.040 67 T CA 1.094 63.207 62.100 0.023 0.000 1.141 67 T CB 0.015 68.900 68.868 0.029 0.000 0.868 67 T HN 0.490 nan 8.240 nan 0.000 0.444 68 E N 0.163 120.326 120.200 -0.061 0.000 2.110 68 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 68 E C 2.496 179.029 176.600 -0.113 0.000 0.988 68 E CA 1.074 57.429 56.400 -0.074 0.000 0.804 68 E CB -0.261 29.397 29.700 -0.069 0.000 0.745 68 E HN 0.469 nan 8.360 nan 0.000 0.458 69 C N 0.312 119.490 119.300 -0.203 0.000 2.436 69 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 69 C C 2.746 177.693 174.990 -0.072 0.000 1.241 69 C CA 0.366 59.275 59.018 -0.180 0.000 1.721 69 C CB -0.725 26.854 27.740 -0.268 0.000 2.043 69 C HN 0.258 nan 8.230 nan 0.000 0.472 70 V N 1.416 121.305 119.914 -0.042 0.000 2.407 70 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 70 V C 2.673 178.740 176.094 -0.044 0.000 1.055 70 V CA 2.129 64.413 62.300 -0.028 0.000 1.049 70 V CB -1.207 30.599 31.823 -0.028 0.000 0.662 70 V HN 0.615 nan 8.190 nan 0.000 0.455 71 A N -0.197 122.595 122.820 -0.047 0.000 1.972 71 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 71 A C 2.350 179.921 177.584 -0.022 0.000 1.169 71 A CA 1.389 53.404 52.037 -0.037 0.000 0.635 71 A CB -0.426 18.563 19.000 -0.019 0.000 0.810 71 A HN 0.506 nan 8.150 nan 0.000 0.446 72 R N -1.017 119.467 120.500 -0.027 0.000 2.193 72 R HA -0.032 4.308 4.340 -0.000 0.000 0.213 72 R C 2.145 178.434 176.300 -0.019 0.000 1.055 72 R CA 0.849 56.938 56.100 -0.020 0.000 0.995 72 R CB -0.212 30.073 30.300 -0.025 0.000 0.893 72 R HN 0.526 nan 8.270 nan 0.000 0.459 73 G N 0.511 109.298 108.800 -0.022 0.000 2.490 73 G HA2 0.158 4.118 3.960 -0.000 0.000 0.211 73 G HA3 0.158 4.118 3.960 -0.000 0.000 0.211 73 G C 0.438 175.324 174.900 -0.023 0.000 1.159 73 G CA 0.451 45.538 45.100 -0.021 0.000 0.819 73 G HN 0.344 nan 8.290 nan 0.000 0.539 80 V N 4.160 124.021 119.914 -0.089 0.000 2.417 80 V HA 0.557 4.677 4.120 -0.000 0.000 0.291 80 V C 0.083 176.157 176.094 -0.034 0.000 1.024 80 V CA -0.405 61.868 62.300 -0.045 0.000 0.861 80 V CB 1.853 33.656 31.823 -0.034 0.000 0.985 80 V HN 0.733 nan 8.190 nan 0.000 0.436 81 S N 2.763 118.449 115.700 -0.022 0.000 2.473 81 S HA 0.448 4.918 4.470 -0.000 0.000 0.307 81 S C -0.744 173.845 174.600 -0.018 0.000 1.094 81 S CA -0.708 57.488 58.200 -0.006 0.000 1.070 81 S CB 1.344 64.545 63.200 0.002 0.000 1.019 81 S HN 0.765 nan 8.310 nan 0.000 0.480 82 D N 2.121 122.522 120.400 0.001 0.000 2.350 82 D HA 0.234 4.874 4.640 -0.000 0.000 0.249 82 D C -0.171 176.100 176.300 -0.047 0.000 1.119 82 D CA 0.005 53.990 54.000 -0.024 0.000 0.886 82 D CB 0.593 41.407 40.800 0.023 0.000 1.195 82 D HN 0.351 nan 8.370 nan 0.000 0.437 83 L N 4.947 126.071 121.223 -0.164 0.000 2.313 83 L HA 0.263 4.603 4.340 -0.000 0.000 0.282 83 L C -1.774 175.095 176.870 -0.002 0.000 1.092 83 L CA -1.549 53.183 54.840 -0.180 0.000 0.831 83 L CB 0.773 42.489 42.059 -0.571 0.000 1.159 83 L HN 0.159 nan 8.230 nan 0.000 0.442 84 P HA -0.014 nan 4.420 nan 0.000 0.274 84 P C -0.463 177.046 177.300 0.349 0.000 1.237 84 P CA -0.529 62.707 63.100 0.226 0.000 0.793 84 P CB 0.648 32.446 31.700 0.163 0.000 0.977 85 F N 1.625 121.683 119.950 0.180 0.000 2.623 85 F HA 0.244 4.770 4.527 -0.000 0.000 0.383 85 F C 1.551 177.385 175.800 0.055 0.000 1.077 85 F CA 2.050 60.118 58.000 0.114 0.000 1.268 85 F CB -0.506 38.528 39.000 0.057 0.000 1.053 85 F HN 0.754 nan 8.300 nan 0.000 0.571 86 G N 3.384 111.650 108.800 -0.890 0.000 2.225 86 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.254 86 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.254 86 G C 0.885 175.614 174.900 -0.285 0.000 0.988 86 G CA 0.239 44.916 45.100 -0.705 0.000 0.625 86 G HN 1.504 nan 8.290 nan 0.000 0.527 87 A N -0.485 122.286 122.820 -0.082 0.000 2.238 87 A HA 0.599 4.919 4.320 -0.000 0.000 0.210 87 A C 1.454 179.127 177.584 0.149 0.000 1.179 87 A CA 1.867 53.938 52.037 0.057 0.000 0.827 87 A CB -0.218 18.858 19.000 0.127 0.000 0.856 87 A HN 1.683 nan 8.150 nan 0.000 0.488 88 Y N -3.937 116.333 120.300 -0.050 0.000 2.563 88 Y HA 0.367 4.917 4.550 -0.000 0.000 0.273 88 Y C 1.267 177.165 175.900 -0.003 0.000 1.034 88 Y CA 0.009 58.104 58.100 -0.009 0.000 1.217 88 Y CB -0.133 38.337 38.460 0.017 0.000 1.380 88 Y HN 0.119 nan 8.280 nan 0.000 0.568 89 Q N 1.189 120.638 119.800 -0.585 0.000 2.451 89 Q HA 0.006 4.345 4.340 -0.000 0.000 0.206 89 Q C 1.921 177.822 176.000 -0.165 0.000 0.947 89 Q CA 0.986 56.556 55.803 -0.389 0.000 0.937 89 Q CB 0.081 28.533 28.738 -0.477 0.000 1.025 89 Q HN 0.685 nan 8.270 nan 0.000 0.511 90 Q N 0.364 120.080 119.800 -0.140 0.000 2.079 90 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 90 Q C -0.035 175.934 176.000 -0.051 0.000 0.974 90 Q CA 1.205 56.956 55.803 -0.087 0.000 0.840 90 Q CB 0.431 29.125 28.738 -0.075 0.000 0.898 90 Q HN 0.368 nan 8.270 nan 0.000 0.430 91 S N -2.424 113.255 115.700 -0.034 0.000 2.627 91 S HA 0.155 4.625 4.470 -0.000 0.000 0.268 91 S C -0.044 174.530 174.600 -0.043 0.000 1.130 91 S CA -0.507 57.666 58.200 -0.046 0.000 0.819 91 S CB 0.757 63.919 63.200 -0.064 0.000 1.100 91 S HN 0.331 nan 8.310 nan 0.000 0.465 92 K N 0.304 120.620 120.400 -0.141 0.000 2.211 92 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 92 K C 1.024 177.505 176.600 -0.197 0.000 1.050 92 K CA 1.733 57.896 56.287 -0.207 0.000 0.945 92 K CB -0.363 31.836 32.500 -0.500 0.000 0.732 92 K HN 0.527 nan 8.250 nan 0.000 0.451 93 E N 1.470 121.530 120.200 -0.234 0.000 2.072 93 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 93 E C 2.153 178.858 176.600 0.175 0.000 0.985 93 E CA 1.199 57.609 56.400 0.016 0.000 0.801 93 E CB -0.107 29.583 29.700 -0.017 0.000 0.750 93 E HN 0.446 nan 8.360 nan 0.000 0.452 94 Q N 0.210 120.065 119.800 0.091 0.000 2.079 94 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 94 Q C 2.092 178.185 176.000 0.154 0.000 0.974 94 Q CA 1.481 57.346 55.803 0.104 0.000 0.840 94 Q CB -0.150 28.617 28.738 0.048 0.000 0.898 94 Q HN 0.289 nan 8.270 nan 0.000 0.430 95 A N 0.531 123.463 122.820 0.186 0.000 1.908 95 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 95 A C 1.849 179.567 177.584 0.223 0.000 1.181 95 A CA 1.446 53.626 52.037 0.238 0.000 0.627 95 A CB -1.043 18.120 19.000 0.272 0.000 0.818 95 A HN 0.618 nan 8.150 nan 0.000 0.445 96 F N 0.999 121.071 119.950 0.204 0.000 2.102 96 F HA -0.063 4.463 4.527 -0.000 0.000 0.298 96 F C 2.507 178.387 175.800 0.133 0.000 1.105 96 F CA 1.206 59.333 58.000 0.213 0.000 1.239 96 F CB -0.521 38.694 39.000 0.360 0.000 0.991 96 F HN 0.251 nan 8.300 nan 0.000 0.474 97 A N 0.523 123.401 122.820 0.096 0.000 1.883 97 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 97 A C 2.433 179.962 177.584 -0.092 0.000 1.186 97 A CA 2.082 54.108 52.037 -0.017 0.000 0.624 97 A CB -1.625 17.438 19.000 0.105 0.000 0.822 97 A HN 0.535 nan 8.150 nan 0.000 0.444 98 A N -0.269 122.538 122.820 -0.021 0.000 1.873 98 A HA 0.195 4.515 4.320 -0.000 0.000 0.215 98 A C 2.530 180.071 177.584 -0.071 0.000 1.186 98 A CA 2.082 54.110 52.037 -0.014 0.000 0.616 98 A CB -1.091 17.941 19.000 0.053 0.000 0.823 98 A HN 1.105 nan 8.150 nan 0.000 0.442 99 A N -0.091 122.665 122.820 -0.106 0.000 1.940 99 A HA 0.128 4.447 4.320 -0.000 0.000 0.219 99 A C 2.482 179.945 177.584 -0.202 0.000 1.176 99 A CA 2.141 54.097 52.037 -0.135 0.000 0.631 99 A CB -0.988 17.945 19.000 -0.112 0.000 0.814 99 A HN 1.077 nan 8.150 nan 0.000 0.446 100 A N -0.199 122.401 122.820 -0.367 0.000 1.933 100 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 100 A C 1.925 179.409 177.584 -0.167 0.000 1.175 100 A CA 1.625 53.445 52.037 -0.362 0.000 0.628 100 A CB -0.505 18.156 19.000 -0.564 0.000 0.814 100 A HN 0.650 nan 8.150 nan 0.000 0.444 101 E N -0.236 119.891 120.200 -0.121 0.000 2.106 101 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 101 E C 0.519 177.100 176.600 -0.033 0.000 0.984 101 E CA 0.224 56.592 56.400 -0.053 0.000 0.806 101 E CB -0.266 29.419 29.700 -0.026 0.000 0.750 101 E HN 0.588 nan 8.360 nan 0.000 0.458 105 A N -0.384 122.441 122.820 0.010 0.000 2.208 105 A HA 0.477 4.797 4.320 -0.000 0.000 0.209 105 A C 1.848 179.443 177.584 0.018 0.000 1.161 105 A CA 1.554 53.600 52.037 0.015 0.000 0.782 105 A CB -0.419 18.591 19.000 0.018 0.000 0.816 105 A HN 2.213 nan 8.150 nan 0.000 0.477 106 G N -2.580 106.240 108.800 0.034 0.000 2.318 106 G HA2 0.241 4.201 3.960 -0.000 0.000 0.172 106 G HA3 0.241 4.201 3.960 -0.000 0.000 0.172 106 G C 0.387 175.337 174.900 0.084 0.000 1.002 106 G CA 0.001 45.135 45.100 0.056 0.000 0.697 106 G HN 1.305 nan 8.290 nan 0.000 0.483 107 A N 0.505 123.362 122.820 0.061 0.000 2.386 107 A HA 0.707 5.027 4.320 -0.000 0.000 0.248 107 A C 0.286 177.997 177.584 0.212 0.000 1.082 107 A CA 0.198 52.267 52.037 0.054 0.000 0.789 107 A CB 0.172 19.182 19.000 0.018 0.000 1.025 107 A HN 0.566 nan 8.150 nan 0.000 0.490 111 K N 2.586 122.931 120.400 -0.091 0.000 2.244 111 K HA 0.863 5.182 4.320 -0.000 0.000 0.260 111 K C -1.280 175.207 176.600 -0.188 0.000 0.951 111 K CA -0.763 55.467 56.287 -0.096 0.000 0.826 111 K CB 1.717 34.196 32.500 -0.036 0.000 1.108 111 K HN 0.958 nan 8.250 nan 0.000 0.433 112 L N 0.158 121.264 121.223 -0.194 0.000 2.333 112 L HA 0.635 4.974 4.340 -0.000 0.000 0.263 112 L C -0.848 175.973 176.870 -0.081 0.000 1.014 112 L CA -0.674 53.985 54.840 -0.301 0.000 0.820 112 L CB 1.653 43.525 42.059 -0.312 0.000 1.352 112 L HN 0.541 nan 8.230 nan 0.000 0.421 113 E N 0.186 120.430 120.200 0.073 0.000 2.221 113 E HA 0.834 5.184 4.350 -0.000 0.000 0.268 113 E C -0.404 176.264 176.600 0.113 0.000 0.933 113 E CA -0.748 55.695 56.400 0.071 0.000 0.809 113 E CB 1.982 31.698 29.700 0.027 0.000 1.190 113 E HN 1.139 nan 8.360 nan 0.000 0.406 114 G N 0.131 108.925 108.800 -0.009 0.000 2.334 114 G HA2 0.272 4.232 3.960 -0.000 0.000 0.566 114 G HA3 0.272 4.232 3.960 -0.000 0.000 0.566 114 G C -0.286 174.300 174.900 -0.525 0.000 1.413 114 G CA -0.582 44.347 45.100 -0.285 0.000 0.993 114 G HN 0.675 nan 8.290 nan 0.000 0.642 115 G N -1.364 106.577 108.800 -1.432 0.000 2.882 115 G HA2 0.584 4.544 3.960 -0.000 0.000 0.164 115 G HA3 0.584 4.544 3.960 -0.000 0.000 0.164 115 G C 1.544 176.009 174.900 -0.725 0.000 1.429 115 G CA 0.789 45.419 45.100 -0.784 0.000 1.059 115 G HN 1.426 nan 8.290 nan 0.000 0.581 116 V N 0.334 120.041 119.914 -0.345 0.000 2.380 116 V HA -0.075 4.045 4.120 -0.000 0.000 0.251 116 V C 1.730 177.739 176.094 -0.142 0.000 1.063 116 V CA 2.003 64.176 62.300 -0.212 0.000 1.055 116 V CB -1.379 30.447 31.823 0.004 0.000 0.657 116 V HN 0.617 nan 8.190 nan 0.000 0.455 120 E N 0.540 120.741 120.200 0.002 0.000 2.110 120 E HA -0.145 4.204 4.350 -0.000 0.000 0.193 120 E C 1.639 178.304 176.600 0.108 0.000 0.988 120 E CA 1.810 58.241 56.400 0.051 0.000 0.804 120 E CB -0.010 29.710 29.700 0.034 0.000 0.745 120 E HN 0.568 nan 8.360 nan 0.000 0.458 121 T N -0.176 114.444 114.554 0.110 0.000 2.812 121 T HA -0.097 4.253 4.350 -0.000 0.000 0.264 121 T C 1.821 176.653 174.700 0.219 0.000 1.042 121 T CA 1.509 63.711 62.100 0.170 0.000 1.140 121 T CB -0.344 68.625 68.868 0.168 0.000 0.870 121 T HN 0.211 nan 8.240 nan 0.000 0.445 122 T N 1.685 116.352 114.554 0.187 0.000 2.684 122 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 122 T C 1.917 176.713 174.700 0.160 0.000 1.036 122 T CA 1.555 63.763 62.100 0.179 0.000 1.148 122 T CB -0.268 68.751 68.868 0.252 0.000 0.863 122 T HN 0.552 nan 8.240 nan 0.000 0.436 123 E N -0.128 120.161 120.200 0.149 0.000 2.077 123 E HA -0.154 4.195 4.350 -0.000 0.000 0.193 123 E C 1.986 178.678 176.600 0.154 0.000 0.989 123 E CA 0.947 57.421 56.400 0.124 0.000 0.800 123 E CB -0.271 29.490 29.700 0.102 0.000 0.746 123 E HN 0.471 nan 8.360 nan 0.000 0.452 124 F N 1.377 121.356 119.950 0.048 0.000 2.126 124 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 124 F C 1.924 177.768 175.800 0.074 0.000 1.096 124 F CA 1.527 59.551 58.000 0.040 0.000 1.255 124 F CB -0.115 38.916 39.000 0.052 0.000 0.997 124 F HN 0.029 nan 8.300 nan 0.000 0.479 125 L N -0.325 121.046 121.223 0.247 0.000 2.023 125 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 125 L C 1.429 178.358 176.870 0.098 0.000 1.073 125 L CA 0.658 55.626 54.840 0.212 0.000 0.745 125 L CB -1.310 40.884 42.059 0.226 0.000 0.900 125 L HN 0.222 nan 8.230 nan 0.000 0.435 129 G N 1.226 110.041 108.800 0.025 0.000 2.157 129 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.248 129 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.248 129 G C 0.072 174.997 174.900 0.042 0.000 0.979 129 G CA 0.090 45.209 45.100 0.031 0.000 0.650 129 G HN 0.231 nan 8.290 nan 0.000 0.529 130 I N 1.879 122.487 120.570 0.063 0.000 2.330 130 I HA 0.276 4.446 4.170 -0.000 0.000 0.286 130 I C -2.187 173.953 176.117 0.038 0.000 1.025 130 I CA -2.268 59.061 61.300 0.048 0.000 1.197 130 I CB 1.679 39.716 38.000 0.062 0.000 1.358 130 I HN -0.156 nan 8.210 nan 0.000 0.467 131 P HA 0.090 nan 4.420 nan 0.000 0.268 131 P C -0.757 176.551 177.300 0.013 0.000 1.205 131 P CA -0.028 63.084 63.100 0.020 0.000 0.771 131 P CB 0.846 32.559 31.700 0.020 0.000 0.858 132 V N 3.334 123.253 119.914 0.008 0.000 2.540 132 V HA 0.285 4.404 4.120 -0.000 0.000 0.302 132 V C -0.224 175.849 176.094 -0.035 0.000 1.035 132 V CA -0.505 61.788 62.300 -0.011 0.000 0.873 132 V CB 2.052 33.879 31.823 0.006 0.000 0.992 132 V HN 0.674 nan 8.190 nan 0.000 0.428 133 C N 5.768 125.034 119.300 -0.057 0.000 2.251 133 C HA 0.814 5.274 4.460 -0.000 0.000 0.323 133 C C 0.760 175.679 174.990 -0.118 0.000 1.241 133 C CA -0.558 58.417 59.018 -0.072 0.000 1.601 133 C CB -0.613 27.096 27.740 -0.053 0.000 2.251 133 C HN 1.041 nan 8.230 nan 0.000 0.488 134 A N 5.748 128.456 122.820 -0.187 0.000 2.309 134 A HA 0.430 4.750 4.320 -0.000 0.000 0.290 134 A C -0.149 177.310 177.584 -0.208 0.000 1.206 134 A CA -0.004 51.820 52.037 -0.354 0.000 0.850 134 A CB 0.004 18.532 19.000 -0.787 0.000 1.118 134 A HN 0.995 nan 8.150 nan 0.000 0.523 135 H N 4.258 123.193 119.070 -0.226 0.000 2.652 135 H HA 0.545 5.101 4.556 -0.000 0.000 0.298 135 H C -0.407 174.858 175.328 -0.105 0.000 1.076 135 H CA -0.435 55.537 56.048 -0.126 0.000 1.360 135 H CB 0.447 30.167 29.762 -0.071 0.000 1.421 135 H HN 0.682 nan 8.280 nan 0.000 0.464 136 I N 1.570 122.226 120.570 0.143 0.000 2.957 136 I HA 0.844 5.014 4.170 -0.000 0.000 0.310 136 I C 0.244 176.448 176.117 0.144 0.000 1.063 136 I CA -0.552 60.832 61.300 0.140 0.000 1.033 136 I CB 2.204 40.234 38.000 0.052 0.000 1.230 136 I HN 0.729 nan 8.210 nan 0.000 0.447 159 Q N 1.203 121.019 119.800 0.026 0.000 2.224 159 Q HA 0.185 4.525 4.340 -0.000 0.000 0.203 159 Q C 1.849 177.870 176.000 0.034 0.000 0.970 159 Q CA 2.470 58.289 55.803 0.026 0.000 0.865 159 Q CB -0.460 28.292 28.738 0.024 0.000 0.922 159 Q HN 0.827 nan 8.270 nan 0.000 0.445 160 A N -0.033 122.813 122.820 0.044 0.000 1.930 160 A HA -0.106 4.213 4.320 -0.000 0.000 0.217 160 A C 1.948 179.568 177.584 0.059 0.000 1.175 160 A CA 1.323 53.396 52.037 0.060 0.000 0.627 160 A CB -0.706 18.340 19.000 0.077 0.000 0.815 160 A HN 0.451 nan 8.150 nan 0.000 0.443 161 L N -0.456 120.797 121.223 0.050 0.000 2.046 161 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 161 L C 2.178 179.069 176.870 0.034 0.000 1.077 161 L CA 1.456 56.322 54.840 0.044 0.000 0.747 161 L CB -0.395 41.684 42.059 0.033 0.000 0.896 161 L HN 0.263 nan 8.230 nan 0.000 0.432 162 L N -0.242 120.998 121.223 0.027 0.000 2.046 162 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 162 L C 2.375 179.257 176.870 0.020 0.000 1.077 162 L CA 1.542 56.395 54.840 0.020 0.000 0.747 162 L CB -1.591 40.477 42.059 0.016 0.000 0.896 162 L HN 0.440 nan 8.230 nan 0.000 0.432 163 N N 0.202 118.916 118.700 0.023 0.000 2.120 163 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 163 N C 1.405 176.916 175.510 0.002 0.000 1.024 163 N CA 1.376 54.435 53.050 0.015 0.000 0.852 163 N CB -0.190 38.312 38.487 0.026 0.000 1.003 163 N HN 0.357 nan 8.380 nan 0.000 0.424 164 D N 1.141 121.551 120.400 0.017 0.000 2.097 164 D HA -0.075 4.564 4.640 -0.000 0.000 0.195 164 D C 1.894 178.232 176.300 0.062 0.000 0.989 164 D CA 1.080 55.087 54.000 0.011 0.000 0.827 164 D CB -0.335 40.493 40.800 0.047 0.000 0.966 164 D HN 0.208 nan 8.370 nan 0.000 0.456 165 A N 1.296 124.154 122.820 0.063 0.000 1.883 165 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 165 A C 2.097 179.712 177.584 0.052 0.000 1.186 165 A CA 1.704 53.781 52.037 0.066 0.000 0.624 165 A CB -0.427 18.592 19.000 0.032 0.000 0.822 165 A HN 0.164 nan 8.150 nan 0.000 0.444 166 K N -0.406 120.007 120.400 0.021 0.000 2.057 166 K HA -0.018 4.302 4.320 -0.000 0.000 0.206 166 K C 2.369 178.963 176.600 -0.010 0.000 1.050 166 K CA 1.027 57.319 56.287 0.008 0.000 0.935 166 K CB -0.366 32.135 32.500 0.002 0.000 0.715 166 K HN 0.434 nan 8.250 nan 0.000 0.439 167 A N 1.685 124.473 122.820 -0.053 0.000 1.873 167 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 167 A C 1.916 179.411 177.584 -0.148 0.000 1.193 167 A CA 1.625 53.583 52.037 -0.131 0.000 0.629 167 A CB -0.821 18.039 19.000 -0.233 0.000 0.826 167 A HN 0.304 nan 8.150 nan 0.000 0.447 168 H N -1.118 117.934 119.070 -0.030 0.000 2.423 168 H HA -0.099 4.456 4.556 -0.000 0.000 0.297 168 H C 1.902 177.222 175.328 -0.014 0.000 1.075 168 H CA 1.657 57.689 56.048 -0.027 0.000 1.342 168 H CB -0.214 29.525 29.762 -0.039 0.000 1.395 168 H HN 0.585 nan 8.280 nan 0.000 0.530 169 D N 0.703 121.160 120.400 0.095 0.000 2.097 169 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 169 D C 1.960 178.281 176.300 0.034 0.000 0.984 169 D CA 1.138 55.169 54.000 0.052 0.000 0.826 169 D CB -0.221 40.599 40.800 0.033 0.000 0.973 169 D HN 0.171 nan 8.370 nan 0.000 0.460 170 D N -0.345 120.066 120.400 0.019 0.000 2.149 170 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 170 D C 1.688 177.997 176.300 0.015 0.000 0.990 170 D CA 1.468 55.474 54.000 0.009 0.000 0.839 170 D CB -0.337 40.461 40.800 -0.004 0.000 0.948 170 D HN 0.217 nan 8.370 nan 0.000 0.460 171 A N -0.924 121.909 122.820 0.022 0.000 2.167 171 A HA 0.380 4.700 4.320 -0.000 0.000 0.214 171 A C 1.781 179.396 177.584 0.051 0.000 1.151 171 A CA 1.230 53.289 52.037 0.037 0.000 0.735 171 A CB -0.387 18.640 19.000 0.045 0.000 0.802 171 A HN 0.528 nan 8.150 nan 0.000 0.467 172 G N -2.016 106.813 108.800 0.047 0.000 2.131 172 G HA2 0.170 4.130 3.960 -0.000 0.000 0.201 172 G HA3 0.170 4.130 3.960 -0.000 0.000 0.201 172 G C 0.331 175.257 174.900 0.044 0.000 1.000 172 G CA 0.138 45.262 45.100 0.039 0.000 0.680 172 G HN 1.537 nan 8.290 nan 0.000 0.514 173 A N -0.096 122.760 122.820 0.059 0.000 2.531 173 A HA 0.707 5.027 4.320 -0.000 0.000 0.236 173 A C 1.708 179.302 177.584 0.016 0.000 1.062 173 A CA 1.136 53.196 52.037 0.039 0.000 0.760 173 A CB 0.444 19.466 19.000 0.036 0.000 0.995 173 A HN 1.829 nan 8.150 nan 0.000 0.501 174 A N 2.268 125.091 122.820 0.005 0.000 1.970 174 A HA 0.416 4.736 4.320 -0.000 0.000 0.216 174 A C 0.716 178.295 177.584 -0.008 0.000 1.170 174 A CA 1.485 53.523 52.037 0.001 0.000 0.645 174 A CB -0.057 18.945 19.000 0.003 0.000 0.816 174 A HN 1.071 nan 8.150 nan 0.000 0.447 175 V N -0.877 119.024 119.914 -0.021 0.000 3.012 175 V HA 0.405 4.525 4.120 -0.000 0.000 0.307 175 V C -1.229 174.832 176.094 -0.055 0.000 1.166 175 V CA -0.663 61.617 62.300 -0.033 0.000 0.974 175 V CB 2.115 33.918 31.823 -0.034 0.000 1.040 175 V HN -0.034 nan 8.190 nan 0.000 0.428 176 V N 4.636 124.515 119.914 -0.058 0.000 2.448 176 V HA 0.564 4.684 4.120 -0.000 0.000 0.295 176 V C -0.203 175.830 176.094 -0.102 0.000 1.025 176 V CA -0.299 61.952 62.300 -0.081 0.000 0.859 176 V CB 1.623 33.417 31.823 -0.048 0.000 0.988 176 V HN 0.717 nan 8.190 nan 0.000 0.431 180 C N 2.365 121.535 119.300 -0.216 0.000 3.165 180 C HA -0.088 4.371 4.460 -0.000 0.000 0.279 180 C C -0.023 174.931 174.990 -0.060 0.000 1.188 180 C CA 0.426 59.360 59.018 -0.140 0.000 2.448 180 C CB -2.590 25.108 27.740 -0.069 0.000 1.516 180 C HN 0.406 nan 8.230 nan 0.000 0.491 181 V N 0.530 120.404 119.914 -0.067 0.000 2.789 181 V HA 0.819 4.938 4.120 -0.000 0.000 0.311 181 V C 0.600 176.677 176.094 -0.028 0.000 1.073 181 V CA -0.246 62.033 62.300 -0.036 0.000 0.921 181 V CB 1.700 33.499 31.823 -0.041 0.000 1.009 181 V HN 0.928 nan 8.190 nan 0.000 0.426 182 L N 2.633 123.849 121.223 -0.012 0.000 2.601 182 L HA 0.565 4.905 4.340 -0.000 0.000 0.277 182 L C 1.828 178.688 176.870 -0.017 0.000 1.219 182 L CA 0.777 55.613 54.840 -0.008 0.000 0.915 182 L CB -1.337 40.722 42.059 -0.000 0.000 1.160 182 L HN 1.303 nan 8.230 nan 0.000 0.494 183 A N 2.512 125.321 122.820 -0.019 0.000 1.915 183 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 183 A C 2.438 180.009 177.584 -0.021 0.000 1.198 183 A CA 3.021 55.042 52.037 -0.026 0.000 0.647 183 A CB -0.998 17.987 19.000 -0.025 0.000 0.825 183 A HN 1.819 nan 8.150 nan 0.000 0.456 184 E N -0.453 119.739 120.200 -0.013 0.000 2.085 184 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 184 E C 2.085 178.679 176.600 -0.010 0.000 0.994 184 E CA 1.392 57.786 56.400 -0.010 0.000 0.801 184 E CB -0.825 28.872 29.700 -0.005 0.000 0.743 184 E HN 0.670 nan 8.360 nan 0.000 0.453 185 L N -0.494 120.724 121.223 -0.009 0.000 2.017 185 L HA -0.033 4.306 4.340 -0.000 0.000 0.208 185 L C 2.955 179.817 176.870 -0.012 0.000 1.073 185 L CA 1.563 56.399 54.840 -0.007 0.000 0.745 185 L CB -0.409 41.648 42.059 -0.003 0.000 0.894 185 L HN 0.440 nan 8.230 nan 0.000 0.432 186 A N -0.058 122.749 122.820 -0.021 0.000 1.908 186 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 186 A C 2.360 179.929 177.584 -0.025 0.000 1.181 186 A CA 2.134 54.154 52.037 -0.029 0.000 0.627 186 A CB -0.580 18.394 19.000 -0.043 0.000 0.818 186 A HN 0.482 nan 8.150 nan 0.000 0.445 187 K N -0.092 120.295 120.400 -0.023 0.000 2.032 187 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 187 K C 2.195 178.787 176.600 -0.014 0.000 1.048 187 K CA 1.923 58.198 56.287 -0.019 0.000 0.927 187 K CB -0.221 32.269 32.500 -0.017 0.000 0.712 187 K HN 0.458 nan 8.250 nan 0.000 0.441 188 K N 0.366 120.760 120.400 -0.010 0.000 2.026 188 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 188 K C 1.925 178.521 176.600 -0.006 0.000 1.048 188 K CA 1.540 57.823 56.287 -0.006 0.000 0.929 188 K CB -0.012 32.486 32.500 -0.003 0.000 0.713 188 K HN 0.024 nan 8.250 nan 0.000 0.439 189 V N 1.059 120.968 119.914 -0.008 0.000 2.287 189 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 189 V C 2.199 178.288 176.094 -0.009 0.000 1.053 189 V CA 2.382 64.679 62.300 -0.007 0.000 1.027 189 V CB -0.763 31.054 31.823 -0.009 0.000 0.646 189 V HN 0.481 nan 8.190 nan 0.000 0.447 190 T N -0.286 114.259 114.554 -0.015 0.000 2.778 190 T HA -0.227 4.123 4.350 -0.000 0.000 0.269 190 T C 1.688 176.382 174.700 -0.011 0.000 1.050 190 T CA 1.769 63.859 62.100 -0.017 0.000 1.137 190 T CB -0.259 68.596 68.868 -0.022 0.000 0.860 190 T HN 0.639 nan 8.240 nan 0.000 0.468 191 E N 0.032 120.227 120.200 -0.009 0.000 2.318 191 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 191 E C 2.181 178.779 176.600 -0.004 0.000 0.998 191 E CA 0.725 57.121 56.400 -0.007 0.000 0.859 191 E CB 0.052 29.748 29.700 -0.006 0.000 0.812 191 E HN 0.384 nan 8.360 nan 0.000 0.492 192 T N 1.016 115.569 114.554 -0.003 0.000 2.894 192 T HA -0.030 4.320 4.350 -0.000 0.000 0.258 192 T C 1.104 175.805 174.700 0.002 0.000 1.043 192 T CA 0.650 62.750 62.100 0.000 0.000 1.141 192 T CB 0.005 68.874 68.868 0.002 0.000 0.873 192 T HN 0.073 nan 8.240 nan 0.000 0.449 193 V N 1.344 121.259 119.914 0.002 0.000 2.785 193 V HA 0.494 4.614 4.120 -0.000 0.000 0.300 193 V C 1.385 177.480 176.094 0.002 0.000 1.062 193 V CA -0.207 62.096 62.300 0.004 0.000 1.029 193 V CB 1.389 33.217 31.823 0.007 0.000 1.024 193 V HN 0.348 nan 8.190 nan 0.000 0.477 194 S N 1.602 117.304 115.700 0.004 0.000 2.414 194 S HA -0.038 4.432 4.470 -0.000 0.000 0.227 194 S C 1.048 175.648 174.600 0.000 0.000 1.022 194 S CA 0.467 58.668 58.200 0.002 0.000 0.958 194 S CB -0.837 62.365 63.200 0.004 0.000 0.797 194 S HN 1.398 nan 8.310 nan 0.000 0.493 195 C N 1.640 120.940 119.300 0.001 0.000 2.520 195 C HA 0.704 5.164 4.460 -0.000 0.000 0.376 195 C C -2.715 172.270 174.990 -0.008 0.000 1.268 195 C CA -2.492 56.525 59.018 -0.002 0.000 2.414 195 C CB -0.064 27.676 27.740 0.001 0.000 2.521 195 C HN 0.197 nan 8.230 nan 0.000 0.618 196 P HA 0.289 nan 4.420 nan 0.000 0.271 196 P C -0.002 177.284 177.300 -0.025 0.000 1.218 196 P CA 0.546 63.636 63.100 -0.017 0.000 0.780 196 P CB 0.585 32.276 31.700 -0.015 0.000 0.901 197 T N 0.329 114.866 114.554 -0.029 0.000 2.888 197 T HA 0.703 5.053 4.350 -0.000 0.000 0.284 197 T C -0.369 174.304 174.700 -0.046 0.000 1.017 197 T CA -0.690 61.385 62.100 -0.041 0.000 1.022 197 T CB 0.669 69.513 68.868 -0.041 0.000 1.013 197 T HN 0.056 nan 8.240 nan 0.000 0.465 198 I N 1.487 122.020 120.570 -0.062 0.000 2.608 198 I HA 0.722 4.892 4.170 -0.000 0.000 0.295 198 I C 0.553 176.620 176.117 -0.085 0.000 1.049 198 I CA -0.524 60.741 61.300 -0.058 0.000 1.063 198 I CB 1.621 39.589 38.000 -0.054 0.000 1.248 198 I HN 1.073 nan 8.210 nan 0.000 0.424 199 G N 5.158 113.916 108.800 -0.070 0.000 2.642 199 G HA2 0.793 4.753 3.960 -0.000 0.000 0.293 199 G HA3 0.793 4.753 3.960 -0.000 0.000 0.293 199 G C -1.745 173.105 174.900 -0.084 0.000 1.341 199 G CA -0.525 44.515 45.100 -0.099 0.000 0.916 199 G HN 0.532 nan 8.290 nan 0.000 0.474 200 I N 0.386 120.869 120.570 -0.146 0.000 2.563 200 I HA 0.505 4.674 4.170 -0.000 0.000 0.285 200 I C 0.668 176.569 176.117 -0.359 0.000 1.123 200 I CA 0.271 61.465 61.300 -0.175 0.000 1.059 200 I CB 1.217 39.115 38.000 -0.170 0.000 1.229 200 I HN 1.386 nan 8.210 nan 0.000 0.442 201 G N 4.976 113.586 108.800 -0.316 0.000 2.221 201 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.265 201 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.265 201 G C 0.387 175.173 174.900 -0.190 0.000 1.041 201 G CA 0.451 45.358 45.100 -0.323 0.000 0.807 201 G HN 1.309 nan 8.290 nan 0.000 0.502 202 A N -0.928 121.802 122.820 -0.149 0.000 2.603 202 A HA 0.784 5.104 4.320 -0.000 0.000 0.277 202 A C 1.659 179.191 177.584 -0.087 0.000 1.158 202 A CA 1.315 53.287 52.037 -0.107 0.000 0.962 202 A CB 0.252 19.184 19.000 -0.112 0.000 1.189 202 A HN 2.570 nan 8.150 nan 0.000 0.552 203 G N -1.603 107.137 108.800 -0.100 0.000 2.710 203 G HA2 0.310 4.269 3.960 -0.000 0.000 0.668 203 G HA3 0.310 4.269 3.960 -0.000 0.000 0.668 203 G C 0.609 175.444 174.900 -0.109 0.000 1.320 203 G CA -0.313 44.730 45.100 -0.095 0.000 0.860 203 G HN 1.476 nan 8.290 nan 0.000 0.538 204 A N -0.987 121.777 122.820 -0.094 0.000 2.308 204 A HA 0.376 4.696 4.320 -0.000 0.000 0.217 204 A C 1.580 179.133 177.584 -0.053 0.000 1.216 204 A CA 1.438 53.426 52.037 -0.081 0.000 0.864 204 A CB -0.005 18.953 19.000 -0.071 0.000 0.902 204 A HN 0.600 nan 8.150 nan 0.000 0.499 205 D N -0.149 120.223 120.400 -0.047 0.000 2.347 205 D HA 0.004 4.644 4.640 -0.000 0.000 0.215 205 D C 0.438 176.717 176.300 -0.035 0.000 0.976 205 D CA 0.360 54.339 54.000 -0.035 0.000 0.884 205 D CB -0.212 40.570 40.800 -0.030 0.000 0.915 205 D HN 0.363 nan 8.370 nan 0.000 0.526 206 C N 1.433 120.707 119.300 -0.044 0.000 2.649 206 C HA 0.033 4.492 4.460 -0.000 0.000 0.377 206 C C 1.856 176.825 174.990 -0.035 0.000 1.321 206 C CA -0.684 58.309 59.018 -0.042 0.000 2.368 206 C CB 0.816 28.524 27.740 -0.053 0.000 2.597 206 C HN 0.303 nan 8.230 nan 0.000 0.678 207 D N 0.234 120.615 120.400 -0.031 0.000 2.371 207 D HA 0.163 4.803 4.640 -0.000 0.000 0.221 207 D C 0.808 177.093 176.300 -0.026 0.000 0.986 207 D CA 0.951 54.935 54.000 -0.026 0.000 0.899 207 D CB 0.135 40.921 40.800 -0.023 0.000 0.902 207 D HN 0.839 nan 8.370 nan 0.000 0.530 208 G N -0.690 108.094 108.800 -0.027 0.000 2.495 208 G HA2 0.384 4.344 3.960 -0.000 0.000 0.294 208 G HA3 0.384 4.344 3.960 -0.000 0.000 0.294 208 G C -1.636 173.262 174.900 -0.004 0.000 1.397 208 G CA -0.617 44.472 45.100 -0.018 0.000 0.790 208 G HN -0.201 nan 8.290 nan 0.000 0.486 209 Q N -1.132 118.688 119.800 0.033 0.000 2.451 209 Q HA 0.767 5.106 4.340 -0.000 0.000 0.281 209 Q C -1.247 174.863 176.000 0.182 0.000 1.099 209 Q CA -0.942 54.925 55.803 0.108 0.000 0.806 209 Q CB 2.698 31.549 28.738 0.188 0.000 1.419 209 Q HN 0.945 nan 8.270 nan 0.000 0.427 210 V N 1.812 121.842 119.914 0.194 0.000 2.971 210 V HA 0.707 4.826 4.120 -0.000 0.000 0.309 210 V C -1.773 174.416 176.094 0.159 0.000 1.130 210 V CA -0.503 61.891 62.300 0.156 0.000 0.964 210 V CB 2.173 34.026 31.823 0.050 0.000 1.029 210 V HN 0.670 nan 8.190 nan 0.000 0.427 211 L N 5.109 126.364 121.223 0.052 0.000 2.465 211 L HA 0.614 4.954 4.340 -0.000 0.000 0.257 211 L C -0.408 176.440 176.870 -0.035 0.000 0.988 211 L CA -0.831 54.025 54.840 0.027 0.000 0.827 211 L CB 2.316 44.334 42.059 -0.068 0.000 1.397 211 L HN 0.472 nan 8.230 nan 0.000 0.410 218 G N 1.400 110.243 108.800 0.072 0.000 2.295 218 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.287 218 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.287 218 G C 0.662 175.585 174.900 0.038 0.000 1.055 218 G CA 0.487 45.634 45.100 0.078 0.000 0.922 218 G HN 0.232 nan 8.290 nan 0.000 0.503 219 I N -1.047 119.521 120.570 -0.004 0.000 2.500 219 I HA 0.162 4.332 4.170 -0.000 0.000 0.252 219 I C 1.405 177.367 176.117 -0.259 0.000 1.142 219 I CA 0.519 61.706 61.300 -0.188 0.000 1.451 219 I CB -0.799 36.989 38.000 -0.354 0.000 1.093 219 I HN 0.227 nan 8.210 nan 0.000 0.430 220 F N 3.419 123.392 119.950 0.038 0.000 2.384 220 F HA 0.370 4.897 4.527 -0.000 0.000 0.338 220 F C -1.389 174.419 175.800 0.013 0.000 1.103 220 F CA -2.229 55.785 58.000 0.023 0.000 1.157 220 F CB -0.381 38.630 39.000 0.019 0.000 1.167 220 F HN -0.058 nan 8.300 nan 0.000 0.529 221 P HA 0.434 nan 4.420 nan 0.000 0.274 221 P C 0.045 177.398 177.300 0.089 0.000 1.246 221 P CA -0.038 63.120 63.100 0.097 0.000 0.795 221 P CB 1.079 32.819 31.700 0.067 0.000 1.006 222 G N 0.735 109.567 108.800 0.053 0.000 2.828 222 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.463 222 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.463 222 G C -0.660 174.256 174.900 0.027 0.000 1.394 222 G CA -0.554 44.566 45.100 0.033 0.000 0.862 222 G HN 0.688 nan 8.290 nan 0.000 0.540 223 K N -0.049 120.355 120.400 0.006 0.000 2.402 223 K HA 0.515 4.835 4.320 -0.000 0.000 0.265 223 K C 1.004 177.593 176.600 -0.018 0.000 0.978 223 K CA 0.910 57.192 56.287 -0.009 0.000 0.913 223 K CB 0.103 32.590 32.500 -0.023 0.000 0.954 223 K HN 0.703 nan 8.250 nan 0.000 0.511 224 T N 0.539 115.074 114.554 -0.033 0.000 2.932 224 T HA 0.586 4.936 4.350 -0.000 0.000 0.289 224 T C -0.532 174.088 174.700 -0.134 0.000 1.039 224 T CA -0.750 61.317 62.100 -0.056 0.000 1.024 224 T CB 1.637 70.498 68.868 -0.012 0.000 1.090 224 T HN 0.607 nan 8.240 nan 0.000 0.496 225 A N 1.343 124.023 122.820 -0.234 0.000 2.586 225 A HA 0.418 4.738 4.320 -0.000 0.000 0.231 225 A C 1.774 179.094 177.584 -0.441 0.000 1.055 225 A CA 0.622 52.366 52.037 -0.488 0.000 0.756 225 A CB -0.448 18.001 19.000 -0.919 0.000 0.988 225 A HN 1.102 nan 8.150 nan 0.000 0.509 226 K N 1.827 121.971 120.400 -0.427 0.000 2.152 226 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 226 K C 1.008 177.561 176.600 -0.078 0.000 1.048 226 K CA 2.150 58.324 56.287 -0.187 0.000 0.933 226 K CB -1.022 31.422 32.500 -0.093 0.000 0.721 226 K HN 1.348 nan 8.250 nan 0.000 0.447 227 F N -0.957 119.044 119.950 0.086 0.000 2.692 227 F HA 0.494 5.021 4.527 -0.000 0.000 0.303 227 F C 0.035 175.984 175.800 0.249 0.000 1.114 227 F CA -1.378 56.688 58.000 0.110 0.000 1.361 227 F CB -0.676 38.360 39.000 0.060 0.000 1.063 227 F HN -0.166 nan 8.300 nan 0.000 0.550 228 V N 1.455 121.526 119.914 0.263 0.000 2.604 228 V HA 0.387 4.507 4.120 -0.000 0.000 0.305 228 V C -0.460 175.790 176.094 0.259 0.000 1.043 228 V CA -1.221 61.296 62.300 0.362 0.000 0.888 228 V CB 2.057 33.986 31.823 0.177 0.000 0.995 228 V HN 0.225 nan 8.190 nan 0.000 0.429 229 K N 3.252 123.796 120.400 0.239 0.000 2.270 229 K HA 0.390 4.710 4.320 -0.000 0.000 0.255 229 K C -0.403 176.179 176.600 -0.030 0.000 0.936 229 K CA -0.696 55.601 56.287 0.016 0.000 0.809 229 K CB 1.282 33.663 32.500 -0.198 0.000 1.131 229 K HN 0.696 nan 8.250 nan 0.000 0.427 230 N N 4.671 123.318 118.700 -0.089 0.000 2.402 230 N HA 0.095 4.835 4.740 -0.000 0.000 0.252 230 N C -1.060 174.383 175.510 -0.113 0.000 1.118 230 N CA 0.039 53.076 53.050 -0.021 0.000 0.945 230 N CB 0.003 38.486 38.487 -0.007 0.000 1.147 230 N HN 0.348 nan 8.380 nan 0.000 0.495 234 G N 2.329 111.124 108.800 -0.008 0.000 2.238 234 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.217 234 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.217 234 G C -0.229 174.432 174.900 -0.399 0.000 0.996 234 G CA 0.402 45.385 45.100 -0.194 0.000 0.632 234 G HN 1.085 nan 8.290 nan 0.000 0.503 235 H N 0.017 119.099 119.070 0.019 0.000 2.834 235 H HA 0.604 5.160 4.556 -0.000 0.000 0.369 235 H C -0.285 175.055 175.328 0.020 0.000 1.174 235 H CA -0.335 55.728 56.048 0.025 0.000 1.165 235 H CB 1.554 31.341 29.762 0.042 0.000 1.820 235 H HN 0.151 nan 8.280 nan 0.000 0.558 236 D N 0.017 120.500 120.400 0.138 0.000 2.670 236 D HA 0.123 4.763 4.640 -0.000 0.000 0.255 236 D C -0.673 175.666 176.300 0.066 0.000 1.286 236 D CA -0.382 53.663 54.000 0.076 0.000 0.830 236 D CB 0.116 40.942 40.800 0.043 0.000 1.065 236 D HN 0.398 nan 8.370 nan 0.000 0.486 237 S N -1.798 113.951 115.700 0.082 0.000 2.548 237 S HA 0.212 4.682 4.470 -0.000 0.000 0.278 237 S C 0.562 175.182 174.600 0.033 0.000 1.150 237 S CA -0.675 57.551 58.200 0.044 0.000 0.907 237 S CB 1.428 64.647 63.200 0.031 0.000 1.108 237 S HN -0.185 nan 8.310 nan 0.000 0.459 238 V N 2.786 122.711 119.914 0.019 0.000 2.407 238 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 238 V C 2.774 178.862 176.094 -0.011 0.000 1.055 238 V CA 2.284 64.596 62.300 0.019 0.000 1.049 238 V CB -1.066 30.790 31.823 0.055 0.000 0.662 238 V HN 0.929 nan 8.190 nan 0.000 0.455 239 Q N 0.465 120.253 119.800 -0.020 0.000 2.135 239 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 239 Q C 2.366 178.344 176.000 -0.036 0.000 0.981 239 Q CA 1.925 57.710 55.803 -0.029 0.000 0.856 239 Q CB -0.474 28.247 28.738 -0.028 0.000 0.902 239 Q HN 0.663 nan 8.270 nan 0.000 0.425 240 A N 1.291 124.091 122.820 -0.033 0.000 1.930 240 A HA 0.137 4.457 4.320 -0.000 0.000 0.215 240 A C 2.373 179.803 177.584 -0.257 0.000 1.176 240 A CA 1.112 53.112 52.037 -0.061 0.000 0.632 240 A CB -0.496 18.537 19.000 0.056 0.000 0.819 240 A HN 0.367 nan 8.150 nan 0.000 0.445 241 A N -0.334 122.341 122.820 -0.243 0.000 1.933 241 A HA 0.011 4.331 4.320 -0.000 0.000 0.218 241 A C 2.182 179.681 177.584 -0.142 0.000 1.175 241 A CA 1.807 53.680 52.037 -0.272 0.000 0.628 241 A CB -0.789 18.170 19.000 -0.068 0.000 0.814 241 A HN 0.355 nan 8.150 nan 0.000 0.444 242 V N -0.101 119.748 119.914 -0.108 0.000 2.323 242 V HA -0.230 3.890 4.120 -0.000 0.000 0.244 242 V C 2.571 178.629 176.094 -0.061 0.000 1.041 242 V CA 2.064 64.309 62.300 -0.092 0.000 1.025 242 V CB -0.838 30.950 31.823 -0.058 0.000 0.656 242 V HN 0.512 nan 8.190 nan 0.000 0.451 243 R N 0.382 120.845 120.500 -0.061 0.000 2.105 243 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 243 R C 2.425 178.703 176.300 -0.037 0.000 1.135 243 R CA 1.509 57.584 56.100 -0.041 0.000 0.967 243 R CB -0.628 29.656 30.300 -0.026 0.000 0.861 243 R HN 0.540 nan 8.270 nan 0.000 0.442 244 A N 0.484 123.281 122.820 -0.039 0.000 1.933 244 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 244 A C 1.962 179.596 177.584 0.082 0.000 1.175 244 A CA 1.228 53.315 52.037 0.083 0.000 0.628 244 A CB -0.658 18.409 19.000 0.111 0.000 0.814 244 A HN 0.473 nan 8.150 nan 0.000 0.444 245 Y N 0.846 120.906 120.300 -0.400 0.000 2.114 245 Y HA -0.189 4.361 4.550 -0.000 0.000 0.284 245 Y C 2.297 177.968 175.900 -0.382 0.000 1.143 245 Y CA 1.984 59.492 58.100 -0.987 0.000 1.135 245 Y CB -0.621 37.146 38.460 -1.154 0.000 0.980 245 Y HN 0.051 nan 8.280 nan 0.000 0.499 246 V N 1.022 120.713 119.914 -0.372 0.000 2.287 246 V HA -0.360 3.759 4.120 -0.000 0.000 0.248 246 V C 2.764 178.724 176.094 -0.224 0.000 1.053 246 V CA 1.945 64.046 62.300 -0.331 0.000 1.027 246 V CB -1.840 29.909 31.823 -0.125 0.000 0.646 246 V HN 0.599 nan 8.190 nan 0.000 0.447 247 A N -0.064 122.689 122.820 -0.112 0.000 1.859 247 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 247 A C 2.181 179.756 177.584 -0.015 0.000 1.198 247 A CA 2.173 54.189 52.037 -0.035 0.000 0.629 247 A CB -0.627 18.387 19.000 0.023 0.000 0.830 247 A HN 0.639 nan 8.150 nan 0.000 0.446 248 E N -0.426 119.793 120.200 0.032 0.000 2.204 248 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 248 E C 1.963 178.602 176.600 0.064 0.000 0.990 248 E CA 1.127 57.595 56.400 0.112 0.000 0.821 248 E CB -0.297 29.581 29.700 0.297 0.000 0.750 248 E HN 0.440 nan 8.360 nan 0.000 0.477 249 V N 1.657 121.516 119.914 -0.092 0.000 2.358 249 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 249 V C 2.080 178.135 176.094 -0.064 0.000 1.047 249 V CA 1.745 63.979 62.300 -0.110 0.000 1.035 249 V CB -0.310 31.300 31.823 -0.354 0.000 0.658 249 V HN 0.186 nan 8.190 nan 0.000 0.452 250 K N 0.396 120.753 120.400 -0.073 0.000 2.167 250 K HA 0.062 4.381 4.320 -0.000 0.000 0.203 250 K C 2.022 178.613 176.600 -0.015 0.000 1.052 250 K CA 1.191 57.453 56.287 -0.043 0.000 0.956 250 K CB -0.251 32.222 32.500 -0.045 0.000 0.735 250 K HN 0.444 nan 8.250 nan 0.000 0.451 251 A N 1.272 124.092 122.820 0.001 0.000 2.238 251 A HA -0.029 4.290 4.320 -0.000 0.000 0.208 251 A C 0.308 177.907 177.584 0.025 0.000 1.177 251 A CA 0.442 52.489 52.037 0.018 0.000 0.804 251 A CB -0.242 18.778 19.000 0.034 0.000 0.823 251 A HN 0.296 nan 8.150 nan 0.000 0.482 252 K N -1.958 118.456 120.400 0.023 0.000 3.209 252 K HA -0.178 4.142 4.320 -0.000 0.000 0.289 252 K C 0.864 177.492 176.600 0.047 0.000 1.191 252 K CA 1.024 57.324 56.287 0.022 0.000 0.851 252 K CB -2.364 30.140 32.500 0.006 0.000 1.242 252 K HN 0.518 nan 8.250 nan 0.000 0.480 253 T N -0.018 114.590 114.554 0.089 0.000 2.812 253 T HA -0.053 4.297 4.350 -0.000 0.000 0.264 253 T C 0.416 175.234 174.700 0.196 0.000 1.042 253 T CA 1.054 63.230 62.100 0.126 0.000 1.140 253 T CB -0.061 68.896 68.868 0.149 0.000 0.870 253 T HN 0.307 nan 8.240 nan 0.000 0.445 254 F N 3.788 123.788 119.950 0.083 0.000 2.469 254 F HA 0.475 5.002 4.527 -0.000 0.000 0.332 254 F C -2.545 173.303 175.800 0.081 0.000 1.103 254 F CA -2.991 55.087 58.000 0.130 0.000 0.979 254 F CB 1.612 40.773 39.000 0.270 0.000 1.137 254 F HN -0.159 nan 8.300 nan 0.000 0.463 255 P HA 0.356 nan 4.420 nan 0.000 0.282 255 P C -1.257 175.887 177.300 -0.260 0.000 1.249 255 P CA -0.200 62.320 63.100 -0.966 0.000 0.806 255 P CB 1.722 32.883 31.700 -0.899 0.000 0.984 256 A N 2.695 125.466 122.820 -0.081 0.000 2.717 256 A HA 0.707 5.026 4.320 -0.000 0.000 0.262 256 A C 0.596 178.174 177.584 -0.010 0.000 1.483 256 A CA -0.174 51.866 52.037 0.005 0.000 0.889 256 A CB -0.556 18.487 19.000 0.072 0.000 1.604 256 A HN 0.628 nan 8.150 nan 0.000 0.523 257 A N 0.000 122.827 122.820 0.012 0.000 2.254 257 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 257 A CA 0.000 52.044 52.037 0.011 0.000 0.836 257 A CB 0.000 19.009 19.000 0.014 0.000 0.831 257 A HN 0.000 nan 8.150 nan 0.000 0.486