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 1cax_1_E DATA FIRST_RESID 44 DATA SEQUENCE AQNNPYLFRS NKFLTLFKNQ HGSLRLLQRF NEDTEKLENL RDYRVLEYCS DATA SEQUENCE KPNTLLLPHH SDSDLLVLVL EGQAILVLVN PDGRDTYKLD QGDAIKIQAG DATA SEQUENCE TPFYLINPDN NQNLRILKFA ITFRRPGTVE DFFLSSTKRL PSYLSAFSKN DATA SEQUENCE FLEASYDSPY DEIEQTLLQE EQEGVIVKMP K 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 44 A HA 0.000 nan 4.320 nan 0.000 0.244 44 A C 0.000 177.584 177.584 0.001 0.000 1.274 44 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 44 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 45 Q N -1.426 118.374 119.800 -0.001 0.000 7.950 45 Q HA -0.086 4.254 4.340 -0.000 0.000 0.369 45 Q C -1.499 174.504 176.000 0.004 0.000 0.946 45 Q CA 0.841 56.644 55.803 0.001 0.000 0.540 45 Q CB -0.938 27.802 28.738 0.003 0.000 0.156 45 Q HN 1.231 nan 8.270 nan 0.000 0.899 46 N N 1.133 119.840 118.700 0.012 0.000 2.572 46 N HA 0.362 5.102 4.740 -0.000 0.000 0.287 46 N C -2.049 173.480 175.510 0.031 0.000 1.136 46 N CA 0.003 53.064 53.050 0.018 0.000 0.900 46 N CB 1.414 39.910 38.487 0.016 0.000 1.484 46 N HN 0.369 nan 8.380 nan 0.000 0.526 47 N N 4.353 123.077 118.700 0.040 0.000 2.701 47 N HA 0.398 5.138 4.740 -0.000 0.000 0.258 47 N C -3.162 172.398 175.510 0.084 0.000 1.262 47 N CA -0.942 52.146 53.050 0.064 0.000 0.780 47 N CB 1.690 40.216 38.487 0.065 0.000 1.380 47 N HN 0.255 nan 8.380 nan 0.000 0.548 48 P HA 0.393 nan 4.420 nan 0.000 0.290 48 P C -0.578 176.851 177.300 0.216 0.000 1.276 48 P CA 0.196 63.352 63.100 0.093 0.000 0.808 48 P CB 0.735 32.453 31.700 0.031 0.000 0.966 49 Y N -0.094 120.277 120.300 0.119 0.000 4.529 49 Y HA -0.164 4.386 4.550 -0.000 0.000 0.321 49 Y C -0.259 175.811 175.900 0.283 0.000 0.899 49 Y CA 0.165 58.361 58.100 0.161 0.000 1.449 49 Y CB -1.805 36.705 38.460 0.082 0.000 0.718 49 Y HN 0.178 nan 8.280 nan 0.000 0.388 50 L N 0.431 121.894 121.223 0.400 0.000 2.326 50 L HA 0.298 4.638 4.340 -0.000 0.000 0.278 50 L C 0.894 178.027 176.870 0.438 0.000 1.092 50 L CA -0.128 54.960 54.840 0.414 0.000 0.810 50 L CB 0.249 42.468 42.059 0.266 0.000 1.153 50 L HN -0.058 nan 8.230 nan 0.000 0.439 51 F N -0.163 119.832 119.950 0.074 0.000 2.500 51 F HA 0.232 4.759 4.527 -0.000 0.000 0.285 51 F C 1.307 177.142 175.800 0.057 0.000 1.088 51 F CA -0.140 57.897 58.000 0.061 0.000 1.432 51 F CB -0.006 39.020 39.000 0.044 0.000 1.131 51 F HN 0.292 nan 8.300 nan 0.000 0.582 52 R N 2.221 122.860 120.500 0.233 0.000 2.474 52 R HA 0.104 4.444 4.340 -0.000 0.000 0.339 52 R C -0.750 175.604 176.300 0.089 0.000 1.033 52 R CA 0.285 56.465 56.100 0.133 0.000 0.997 52 R CB -0.579 29.783 30.300 0.104 0.000 0.963 52 R HN 0.015 nan 8.270 nan 0.000 0.438 53 S N 3.331 119.072 115.700 0.069 0.000 2.454 53 S HA 0.291 4.761 4.470 -0.000 0.000 0.306 53 S C 0.944 175.549 174.600 0.009 0.000 1.100 53 S CA -0.806 57.405 58.200 0.019 0.000 1.087 53 S CB 1.275 64.485 63.200 0.017 0.000 1.019 53 S HN 0.760 nan 8.310 nan 0.000 0.480 54 N N 1.522 120.217 118.700 -0.007 0.000 1.986 54 N HA 0.085 4.824 4.740 -0.000 0.000 0.227 54 N C -0.869 174.680 175.510 0.064 0.000 1.387 54 N CA -0.283 52.792 53.050 0.043 0.000 0.810 54 N CB 0.407 38.932 38.487 0.063 0.000 1.140 54 N HN 0.241 nan 8.380 nan 0.000 0.504 55 K N 0.885 121.272 120.400 -0.023 0.000 2.483 55 K HA 0.409 4.729 4.320 -0.000 0.000 0.256 55 K C -1.119 175.431 176.600 -0.084 0.000 0.961 55 K CA -0.439 55.856 56.287 0.012 0.000 0.873 55 K CB 0.997 33.505 32.500 0.013 0.000 1.107 55 K HN -0.083 nan 8.250 nan 0.000 0.432 56 F N 2.165 122.107 119.950 -0.014 0.000 2.282 56 F HA 0.560 5.087 4.527 -0.000 0.000 0.289 56 F C -0.042 175.738 175.800 -0.033 0.000 0.959 56 F CA -0.603 57.379 58.000 -0.029 0.000 1.129 56 F CB 0.493 39.477 39.000 -0.027 0.000 1.864 56 F HN 0.160 nan 8.300 nan 0.000 0.569 57 L N -0.204 121.168 121.223 0.248 0.000 2.516 57 L HA 0.327 4.667 4.340 -0.000 0.000 0.267 57 L C -1.087 175.814 176.870 0.052 0.000 0.957 57 L CA -0.318 54.582 54.840 0.099 0.000 0.860 57 L CB 2.025 44.119 42.059 0.058 0.000 1.265 57 L HN 0.431 nan 8.230 nan 0.000 0.403 58 T N 4.353 118.915 114.554 0.012 0.000 2.794 58 T HA 0.327 4.677 4.350 -0.000 0.000 0.296 58 T C 1.220 175.894 174.700 -0.043 0.000 0.949 58 T CA -0.316 61.761 62.100 -0.038 0.000 1.101 58 T CB 0.834 69.692 68.868 -0.017 0.000 0.905 58 T HN 0.426 nan 8.240 nan 0.000 0.516 59 L N 1.342 122.487 121.223 -0.130 0.000 2.425 59 L HA 0.381 4.721 4.340 -0.000 0.000 0.215 59 L C -0.172 176.806 176.870 0.179 0.000 1.065 59 L CA 0.153 54.968 54.840 -0.042 0.000 0.842 59 L CB -0.036 41.948 42.059 -0.124 0.000 1.033 59 L HN 0.532 nan 8.230 nan 0.000 0.474 60 F N -0.762 119.178 119.950 -0.017 0.000 2.578 60 F HA 0.737 5.264 4.527 -0.000 0.000 0.311 60 F C -0.500 175.297 175.800 -0.005 0.000 1.094 60 F CA -1.694 56.287 58.000 -0.032 0.000 0.923 60 F CB 1.331 40.290 39.000 -0.069 0.000 1.230 60 F HN -0.261 nan 8.300 nan 0.000 0.450 61 K N 2.325 122.826 120.400 0.169 0.000 2.565 61 K HA 0.623 4.943 4.320 -0.000 0.000 0.251 61 K C -2.012 174.625 176.600 0.063 0.000 0.956 61 K CA -0.584 55.757 56.287 0.090 0.000 0.809 61 K CB 2.004 34.529 32.500 0.042 0.000 1.267 61 K HN 1.049 nan 8.250 nan 0.000 0.438 62 N N 0.863 119.600 118.700 0.061 0.000 2.710 62 N HA 0.016 4.755 4.740 -0.000 0.000 0.257 62 N C -1.347 174.192 175.510 0.049 0.000 1.327 62 N CA -0.881 52.181 53.050 0.020 0.000 0.861 62 N CB 1.572 40.039 38.487 -0.033 0.000 1.532 62 N HN 0.364 nan 8.380 nan 0.000 0.499 63 Q N 0.847 120.668 119.800 0.035 0.000 3.025 63 Q HA 0.009 4.349 4.340 -0.000 0.000 0.251 63 Q C -0.785 175.373 176.000 0.262 0.000 1.348 63 Q CA 0.960 56.821 55.803 0.096 0.000 0.906 63 Q CB -0.652 28.130 28.738 0.073 0.000 1.764 63 Q HN 0.808 nan 8.270 nan 0.000 0.535 64 H N -2.244 116.841 119.070 0.025 0.000 2.054 64 H HA 0.219 4.774 4.556 -0.000 0.000 0.135 64 H C 0.000 175.353 175.328 0.042 0.000 0.924 64 H CA 0.653 56.723 56.048 0.036 0.000 0.563 64 H CB 0.439 30.234 29.762 0.054 0.000 0.495 64 H HN 0.445 nan 8.280 nan 0.000 0.344 65 G N -0.738 108.179 108.800 0.195 0.000 2.451 65 G HA2 0.489 4.449 3.960 -0.000 0.000 0.292 65 G HA3 0.489 4.449 3.960 -0.000 0.000 0.292 65 G C -1.398 173.576 174.900 0.123 0.000 1.427 65 G CA -0.121 45.050 45.100 0.119 0.000 0.792 65 G HN 0.110 nan 8.290 nan 0.000 0.498 66 S N -1.213 114.524 115.700 0.062 0.000 2.541 66 S HA 0.699 5.169 4.470 -0.000 0.000 0.280 66 S C -1.524 173.118 174.600 0.069 0.000 1.112 66 S CA -0.447 57.779 58.200 0.043 0.000 0.925 66 S CB 1.707 64.873 63.200 -0.057 0.000 1.067 66 S HN 0.787 nan 8.310 nan 0.000 0.479 67 L N 3.931 125.074 121.223 -0.134 0.000 2.388 67 L HA 0.568 4.907 4.340 -0.000 0.000 0.267 67 L C -0.986 175.631 176.870 -0.422 0.000 0.995 67 L CA -0.043 54.538 54.840 -0.433 0.000 0.864 67 L CB 0.704 42.060 42.059 -1.173 0.000 1.216 67 L HN 0.588 nan 8.230 nan 0.000 0.430 68 R N 4.149 124.500 120.500 -0.249 0.000 2.480 68 R HA 0.640 4.980 4.340 -0.000 0.000 0.306 68 R C -1.307 174.972 176.300 -0.035 0.000 0.958 68 R CA -0.889 55.099 56.100 -0.186 0.000 0.861 68 R CB 2.250 32.392 30.300 -0.263 0.000 1.171 68 R HN 0.394 nan 8.270 nan 0.000 0.445 69 L N 3.424 124.712 121.223 0.108 0.000 2.325 69 L HA 0.464 4.804 4.340 -0.000 0.000 0.279 69 L C -1.093 175.989 176.870 0.353 0.000 1.054 69 L CA -0.825 54.133 54.840 0.198 0.000 0.804 69 L CB 1.388 43.479 42.059 0.053 0.000 1.200 69 L HN 0.516 nan 8.230 nan 0.000 0.436 70 L N 3.426 124.745 121.223 0.160 0.000 2.344 70 L HA 0.420 4.760 4.340 -0.000 0.000 0.272 70 L C 0.064 176.740 176.870 -0.323 0.000 1.035 70 L CA -0.017 54.607 54.840 -0.361 0.000 0.807 70 L CB 1.268 42.670 42.059 -1.095 0.000 1.237 70 L HN 0.697 nan 8.230 nan 0.000 0.442 71 Q N 2.751 122.347 119.800 -0.341 0.000 2.342 71 Q HA -0.076 4.264 4.340 -0.000 0.000 0.330 71 Q C -0.342 175.454 176.000 -0.339 0.000 1.117 71 Q CA 0.679 56.326 55.803 -0.260 0.000 1.010 71 Q CB 0.378 28.981 28.738 -0.224 0.000 1.204 71 Q HN 0.609 nan 8.270 nan 0.000 0.400 72 R N 2.122 122.481 120.500 -0.235 0.000 2.623 72 R HA -0.053 4.287 4.340 -0.000 0.000 0.271 72 R C 0.747 176.916 176.300 -0.218 0.000 1.043 72 R CA -0.103 55.851 56.100 -0.243 0.000 1.083 72 R CB 0.302 30.532 30.300 -0.117 0.000 0.974 72 R HN 0.560 nan 8.270 nan 0.000 0.436 73 F N 1.089 121.016 119.950 -0.038 0.000 2.583 73 F HA -0.139 4.387 4.527 -0.000 0.000 0.297 73 F C 1.469 177.222 175.800 -0.079 0.000 1.131 73 F CA 0.984 58.949 58.000 -0.059 0.000 1.467 73 F CB -0.258 38.724 39.000 -0.031 0.000 1.097 73 F HN 0.571 nan 8.300 nan 0.000 0.586 74 N N -1.035 117.717 118.700 0.088 0.000 2.553 74 N HA 0.057 4.797 4.740 -0.000 0.000 0.298 74 N C 0.856 176.367 175.510 0.000 0.000 1.596 74 N CA 0.054 53.125 53.050 0.035 0.000 0.910 74 N CB 0.409 38.917 38.487 0.035 0.000 1.336 74 N HN 0.086 nan 8.380 nan 0.000 0.497 75 E N 1.610 121.801 120.200 -0.015 0.000 2.011 75 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 75 E C 0.929 177.521 176.600 -0.014 0.000 0.980 75 E CA 1.523 57.907 56.400 -0.027 0.000 0.814 75 E CB 0.028 29.699 29.700 -0.049 0.000 0.775 75 E HN 0.229 nan 8.360 nan 0.000 0.454 76 D N -0.542 119.854 120.400 -0.007 0.000 2.194 76 D HA 0.007 4.647 4.640 -0.000 0.000 0.204 76 D C 0.089 176.393 176.300 0.007 0.000 0.964 76 D CA 0.831 54.834 54.000 0.005 0.000 0.846 76 D CB 0.036 40.847 40.800 0.018 0.000 0.962 76 D HN 0.091 nan 8.370 nan 0.000 0.490 77 T N 0.186 114.743 114.554 0.005 0.000 2.888 77 T HA 0.198 4.548 4.350 -0.000 0.000 0.284 77 T C 0.889 175.582 174.700 -0.012 0.000 1.017 77 T CA -0.561 61.538 62.100 -0.001 0.000 1.022 77 T CB 2.239 71.116 68.868 0.015 0.000 1.013 77 T HN -0.098 nan 8.240 nan 0.000 0.465 78 E N 1.299 121.486 120.200 -0.022 0.000 2.435 78 E HA -0.036 4.313 4.350 -0.000 0.000 0.195 78 E C 1.215 177.806 176.600 -0.015 0.000 1.029 78 E CA 0.455 56.843 56.400 -0.019 0.000 0.865 78 E CB 0.198 29.882 29.700 -0.026 0.000 0.833 78 E HN 0.589 nan 8.360 nan 0.000 0.510 79 K N 0.601 120.993 120.400 -0.014 0.000 2.574 79 K HA 0.002 4.322 4.320 -0.000 0.000 0.193 79 K C 1.259 177.846 176.600 -0.021 0.000 1.035 79 K CA 0.568 56.865 56.287 0.017 0.000 0.982 79 K CB 0.131 32.693 32.500 0.104 0.000 0.795 79 K HN 0.083 nan 8.250 nan 0.000 0.491 80 L N 0.573 121.770 121.223 -0.043 0.000 3.267 80 L HA 0.131 4.471 4.340 -0.000 0.000 0.289 80 L C 0.867 177.737 176.870 -0.000 0.000 1.260 80 L CA -0.242 54.561 54.840 -0.061 0.000 1.034 80 L CB 0.410 42.395 42.059 -0.124 0.000 1.413 80 L HN -0.009 nan 8.230 nan 0.000 0.594 81 E N 1.645 121.850 120.200 0.007 0.000 2.200 81 E HA -0.284 4.066 4.350 -0.000 0.000 0.211 81 E C 1.755 178.373 176.600 0.030 0.000 1.048 81 E CA 1.982 58.393 56.400 0.018 0.000 0.851 81 E CB -0.268 29.439 29.700 0.011 0.000 0.747 81 E HN 0.702 nan 8.360 nan 0.000 0.462 82 N N 1.068 119.789 118.700 0.035 0.000 2.058 82 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 82 N C 1.850 177.430 175.510 0.116 0.000 1.037 82 N CA 1.124 54.211 53.050 0.062 0.000 0.848 82 N CB -0.876 37.647 38.487 0.059 0.000 1.021 82 N HN 0.245 nan 8.380 nan 0.000 0.422 83 L N 1.297 122.586 121.223 0.110 0.000 2.737 83 L HA 0.107 4.447 4.340 -0.000 0.000 0.246 83 L C 2.442 179.504 176.870 0.320 0.000 1.153 83 L CA 0.016 55.002 54.840 0.243 0.000 0.920 83 L CB -0.389 41.603 42.059 -0.111 0.000 1.090 83 L HN 0.268 nan 8.230 nan 0.000 0.430 84 R N -0.546 120.035 120.500 0.134 0.000 2.127 84 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 84 R C 1.049 177.328 176.300 -0.036 0.000 1.134 84 R CA 1.854 57.988 56.100 0.058 0.000 0.975 84 R CB -0.330 29.982 30.300 0.021 0.000 0.865 84 R HN 0.172 nan 8.270 nan 0.000 0.447 85 D N -0.917 119.348 120.400 -0.226 0.000 2.349 85 D HA 0.027 4.667 4.640 -0.000 0.000 0.215 85 D C -0.557 175.473 176.300 -0.451 0.000 1.016 85 D CA 0.554 54.313 54.000 -0.401 0.000 0.870 85 D CB 0.105 40.514 40.800 -0.650 0.000 0.917 85 D HN 0.263 nan 8.370 nan 0.000 0.524 86 Y N 0.598 120.938 120.300 0.066 0.000 2.341 86 Y HA 0.482 5.032 4.550 -0.000 0.000 0.337 86 Y C 0.822 176.727 175.900 0.008 0.000 1.014 86 Y CA -0.855 57.231 58.100 -0.024 0.000 1.111 86 Y CB 1.023 39.531 38.460 0.080 0.000 1.194 86 Y HN -0.443 nan 8.280 nan 0.000 0.462 87 R N 1.602 122.089 120.500 -0.022 0.000 2.732 87 R HA 0.710 5.049 4.340 -0.000 0.000 0.278 87 R C -1.392 174.910 176.300 0.003 0.000 0.976 87 R CA -1.247 54.800 56.100 -0.087 0.000 0.963 87 R CB 2.369 32.621 30.300 -0.079 0.000 1.150 87 R HN 0.497 nan 8.270 nan 0.000 0.478 88 V N 4.425 124.375 119.914 0.060 0.000 2.444 88 V HA 0.414 4.533 4.120 -0.000 0.000 0.294 88 V C -0.642 175.637 176.094 0.309 0.000 1.022 88 V CA -0.644 61.827 62.300 0.284 0.000 0.850 88 V CB 1.658 33.738 31.823 0.429 0.000 0.992 88 V HN 0.469 nan 8.190 nan 0.000 0.426 89 L N 4.152 125.537 121.223 0.271 0.000 2.304 89 L HA 0.752 5.092 4.340 -0.000 0.000 0.268 89 L C -0.176 176.783 176.870 0.147 0.000 1.010 89 L CA -0.537 54.428 54.840 0.209 0.000 0.813 89 L CB 1.271 43.410 42.059 0.133 0.000 1.315 89 L HN 0.519 nan 8.230 nan 0.000 0.445 90 E N -0.186 120.021 120.200 0.013 0.000 2.275 90 E HA 0.396 4.746 4.350 -0.000 0.000 0.270 90 E C -2.103 174.508 176.600 0.017 0.000 0.882 90 E CA -0.687 55.677 56.400 -0.060 0.000 0.758 90 E CB 2.075 31.555 29.700 -0.368 0.000 1.195 90 E HN 0.529 nan 8.360 nan 0.000 0.419 91 Y N 4.378 124.656 120.300 -0.037 0.000 2.326 91 Y HA 0.445 4.994 4.550 -0.000 0.000 0.329 91 Y C -1.468 174.440 175.900 0.013 0.000 0.973 91 Y CA -1.222 56.878 58.100 -0.000 0.000 1.162 91 Y CB 0.975 39.490 38.460 0.092 0.000 1.147 91 Y HN 0.625 nan 8.280 nan 0.000 0.456 92 C N 6.298 125.251 119.300 -0.578 0.000 2.351 92 C HA 0.911 5.371 4.460 -0.000 0.000 0.326 92 C C -0.723 173.865 174.990 -0.670 0.000 1.272 92 C CA 0.083 58.779 59.018 -0.535 0.000 1.650 92 C CB -0.339 27.252 27.740 -0.249 0.000 2.257 92 C HN 0.969 nan 8.230 nan 0.000 0.505 93 S N 5.844 121.236 115.700 -0.512 0.000 2.547 93 S HA 0.518 4.988 4.470 -0.000 0.000 0.281 93 S C -0.948 173.590 174.600 -0.104 0.000 1.118 93 S CA -0.731 57.320 58.200 -0.249 0.000 0.947 93 S CB 1.125 64.253 63.200 -0.120 0.000 1.053 93 S HN 0.894 nan 8.310 nan 0.000 0.482 94 K N 1.275 121.646 120.400 -0.048 0.000 2.156 94 K HA 0.327 4.647 4.320 -0.000 0.000 0.242 94 K C -2.529 174.040 176.600 -0.051 0.000 1.033 94 K CA -1.732 54.524 56.287 -0.052 0.000 0.878 94 K CB -0.066 32.396 32.500 -0.063 0.000 1.057 94 K HN 0.434 nan 8.250 nan 0.000 0.505 95 P HA 0.051 nan 4.420 nan 0.000 0.271 95 P C -1.003 176.267 177.300 -0.049 0.000 1.216 95 P CA 0.335 63.414 63.100 -0.035 0.000 0.771 95 P CB 0.138 31.821 31.700 -0.029 0.000 0.864 96 N N -0.700 117.992 118.700 -0.014 0.000 2.771 96 N HA -0.108 4.632 4.740 -0.000 0.000 0.249 96 N C -0.831 174.666 175.510 -0.021 0.000 1.069 96 N CA 0.941 53.985 53.050 -0.009 0.000 0.688 96 N CB -1.121 37.354 38.487 -0.020 0.000 0.928 96 N HN 0.578 nan 8.380 nan 0.000 0.551 97 T N -2.156 112.415 114.554 0.027 0.000 2.924 97 T HA 0.712 5.061 4.350 -0.000 0.000 0.291 97 T C -0.549 174.245 174.700 0.156 0.000 1.045 97 T CA -0.982 61.160 62.100 0.070 0.000 1.015 97 T CB 2.553 71.469 68.868 0.080 0.000 1.103 97 T HN 0.179 nan 8.240 nan 0.000 0.496 98 L N 1.628 122.956 121.223 0.175 0.000 2.362 98 L HA 0.622 4.962 4.340 -0.000 0.000 0.275 98 L C -1.085 175.906 176.870 0.202 0.000 0.998 98 L CA -1.095 53.858 54.840 0.189 0.000 0.820 98 L CB 1.670 43.805 42.059 0.127 0.000 1.270 98 L HN 0.818 nan 8.230 nan 0.000 0.415 99 L N 6.561 127.921 121.223 0.229 0.000 2.353 99 L HA 0.354 4.694 4.340 -0.000 0.000 0.269 99 L C -0.686 176.329 176.870 0.241 0.000 1.085 99 L CA -0.915 54.039 54.840 0.190 0.000 0.938 99 L CB 0.324 42.420 42.059 0.062 0.000 1.312 99 L HN 0.737 nan 8.230 nan 0.000 0.429 100 L N 5.412 126.756 121.223 0.202 0.000 2.714 100 L HA -0.053 4.287 4.340 -0.000 0.000 0.301 100 L C -1.938 175.115 176.870 0.305 0.000 1.248 100 L CA -0.864 54.101 54.840 0.208 0.000 0.885 100 L CB -0.943 41.183 42.059 0.113 0.000 1.143 100 L HN 0.423 nan 8.230 nan 0.000 0.500 101 P HA 0.018 nan 4.420 nan 0.000 0.264 101 P C -0.655 176.702 177.300 0.095 0.000 1.179 101 P CA 0.643 63.833 63.100 0.150 0.000 0.763 101 P CB 0.323 32.095 31.700 0.119 0.000 0.806 102 H N -0.507 118.372 119.070 -0.318 0.000 2.938 102 H HA 0.236 4.792 4.556 -0.000 0.000 0.273 102 H C -1.446 173.672 175.328 -0.349 0.000 1.380 102 H CA -0.735 55.044 56.048 -0.449 0.000 1.314 102 H CB 0.465 29.400 29.762 -1.379 0.000 1.880 102 H HN 0.656 nan 8.280 nan 0.000 0.489 103 H N 0.647 119.577 119.070 -0.233 0.000 2.621 103 H HA 0.641 5.197 4.556 -0.000 0.000 0.360 103 H C -1.151 174.214 175.328 0.062 0.000 1.163 103 H CA -0.598 55.378 56.048 -0.120 0.000 1.194 103 H CB 2.264 32.014 29.762 -0.020 0.000 1.649 103 H HN 0.456 nan 8.280 nan 0.000 0.532 104 S N 0.592 116.426 115.700 0.223 0.000 2.462 104 S HA 0.025 4.495 4.470 -0.000 0.000 0.294 104 S C 0.950 175.698 174.600 0.247 0.000 1.144 104 S CA -0.472 57.857 58.200 0.216 0.000 1.088 104 S CB 0.678 64.035 63.200 0.261 0.000 1.009 104 S HN 0.768 nan 8.310 nan 0.000 0.484 105 D N 2.879 123.404 120.400 0.209 0.000 2.309 105 D HA -0.063 4.577 4.640 -0.000 0.000 0.212 105 D C 0.583 176.870 176.300 -0.020 0.000 0.968 105 D CA 0.698 54.781 54.000 0.138 0.000 0.882 105 D CB -0.176 40.695 40.800 0.119 0.000 0.918 105 D HN 0.389 nan 8.370 nan 0.000 0.503 106 S N -0.827 114.897 115.700 0.040 0.000 2.671 106 S HA 0.392 4.862 4.470 -0.000 0.000 0.299 106 S C -0.648 174.080 174.600 0.214 0.000 1.116 106 S CA -1.128 57.118 58.200 0.078 0.000 0.912 106 S CB 1.928 65.104 63.200 -0.040 0.000 1.130 106 S HN -0.014 nan 8.310 nan 0.000 0.501 107 D N 0.924 121.491 120.400 0.279 0.000 2.350 107 D HA 0.420 5.060 4.640 -0.000 0.000 0.249 107 D C -0.625 175.747 176.300 0.119 0.000 1.119 107 D CA 0.094 54.202 54.000 0.181 0.000 0.886 107 D CB 0.874 41.770 40.800 0.160 0.000 1.195 107 D HN 0.360 nan 8.370 nan 0.000 0.437 108 L N 1.578 122.850 121.223 0.081 0.000 2.362 108 L HA 0.365 4.705 4.340 -0.000 0.000 0.271 108 L C -0.527 176.383 176.870 0.067 0.000 1.002 108 L CA -1.142 53.741 54.840 0.072 0.000 0.818 108 L CB 2.046 44.142 42.059 0.061 0.000 1.298 108 L HN 0.151 nan 8.230 nan 0.000 0.420 109 L N 4.024 125.328 121.223 0.136 0.000 2.257 109 L HA 0.612 4.951 4.340 -0.000 0.000 0.290 109 L C -0.554 176.388 176.870 0.120 0.000 1.044 109 L CA -0.210 54.712 54.840 0.137 0.000 0.810 109 L CB 1.540 43.740 42.059 0.236 0.000 1.193 109 L HN 0.418 nan 8.230 nan 0.000 0.425 110 V N 7.199 127.139 119.914 0.042 0.000 2.417 110 V HA 0.730 4.850 4.120 -0.000 0.000 0.291 110 V C -1.260 174.855 176.094 0.035 0.000 1.024 110 V CA -0.531 61.796 62.300 0.044 0.000 0.861 110 V CB 1.565 33.392 31.823 0.007 0.000 0.985 110 V HN 0.863 nan 8.190 nan 0.000 0.436 111 L N 7.049 128.307 121.223 0.059 0.000 2.528 111 L HA 0.648 4.988 4.340 -0.000 0.000 0.267 111 L C -0.852 176.047 176.870 0.048 0.000 0.961 111 L CA -0.351 54.513 54.840 0.039 0.000 0.866 111 L CB 2.150 44.226 42.059 0.028 0.000 1.248 111 L HN 0.573 nan 8.230 nan 0.000 0.404 112 V N 6.385 126.324 119.914 0.040 0.000 2.485 112 V HA 0.037 4.157 4.120 -0.000 0.000 0.287 112 V C 1.209 177.320 176.094 0.028 0.000 1.022 112 V CA 0.245 62.571 62.300 0.043 0.000 1.067 112 V CB 0.572 32.421 31.823 0.043 0.000 0.967 112 V HN 0.872 nan 8.190 nan 0.000 0.479 113 L N 2.756 123.995 121.223 0.027 0.000 2.200 113 L HA 0.348 4.688 4.340 -0.000 0.000 0.200 113 L C 1.057 177.932 176.870 0.008 0.000 1.072 113 L CA 0.872 55.721 54.840 0.015 0.000 0.787 113 L CB 0.180 42.246 42.059 0.011 0.000 0.957 113 L HN 0.648 nan 8.230 nan 0.000 0.459 114 E N -0.897 119.307 120.200 0.005 0.000 2.290 114 E HA 0.472 4.822 4.350 -0.000 0.000 0.274 114 E C -0.491 176.112 176.600 0.005 0.000 0.889 114 E CA 0.213 56.614 56.400 0.001 0.000 0.760 114 E CB 1.926 31.620 29.700 -0.010 0.000 1.206 114 E HN 0.159 nan 8.360 nan 0.000 0.419 115 G N 2.945 111.752 108.800 0.010 0.000 2.408 115 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.204 115 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.204 115 G C -1.280 173.637 174.900 0.029 0.000 1.186 115 G CA -0.068 45.043 45.100 0.018 0.000 1.139 115 G HN 0.732 nan 8.290 nan 0.000 0.563 116 Q N -1.527 118.298 119.800 0.042 0.000 2.666 116 Q HA 0.801 5.141 4.340 -0.000 0.000 0.276 116 Q C -0.706 175.335 176.000 0.069 0.000 0.952 116 Q CA -0.135 55.698 55.803 0.050 0.000 0.850 116 Q CB 1.093 29.855 28.738 0.041 0.000 1.512 116 Q HN 2.516 nan 8.270 nan 0.000 0.395 117 A N 0.988 123.855 122.820 0.078 0.000 2.529 117 A HA 0.885 5.205 4.320 -0.000 0.000 0.296 117 A C -1.701 175.944 177.584 0.102 0.000 1.205 117 A CA -0.900 51.197 52.037 0.100 0.000 0.671 117 A CB 1.284 20.362 19.000 0.131 0.000 1.301 117 A HN 0.644 nan 8.150 nan 0.000 0.450 118 I N 0.235 120.874 120.570 0.116 0.000 2.436 118 I HA 0.604 4.774 4.170 -0.000 0.000 0.289 118 I C -0.984 175.193 176.117 0.099 0.000 1.010 118 I CA -0.360 61.001 61.300 0.101 0.000 1.098 118 I CB 1.841 39.896 38.000 0.093 0.000 1.266 118 I HN 0.541 nan 8.210 nan 0.000 0.434 119 L N 7.558 128.820 121.223 0.064 0.000 2.406 119 L HA 0.704 5.044 4.340 -0.000 0.000 0.272 119 L C -1.445 175.379 176.870 -0.078 0.000 0.980 119 L CA -0.456 54.405 54.840 0.034 0.000 0.831 119 L CB 1.748 43.871 42.059 0.108 0.000 1.253 119 L HN 0.342 nan 8.230 nan 0.000 0.406 120 V N 5.896 125.631 119.914 -0.298 0.000 2.409 120 V HA 0.448 4.568 4.120 -0.000 0.000 0.291 120 V C -0.636 175.294 176.094 -0.273 0.000 1.020 120 V CA -0.574 61.476 62.300 -0.417 0.000 0.848 120 V CB 1.552 32.840 31.823 -0.892 0.000 0.990 120 V HN 0.450 nan 8.190 nan 0.000 0.430 121 L N 5.765 126.926 121.223 -0.104 0.000 2.264 121 L HA 0.430 4.770 4.340 -0.000 0.000 0.287 121 L C 0.163 177.042 176.870 0.016 0.000 1.039 121 L CA -0.283 54.562 54.840 0.008 0.000 0.829 121 L CB 1.328 43.416 42.059 0.048 0.000 1.211 121 L HN 0.405 nan 8.230 nan 0.000 0.427 122 V N 4.929 124.882 119.914 0.065 0.000 2.485 122 V HA 0.150 4.270 4.120 -0.000 0.000 0.287 122 V C 0.608 176.736 176.094 0.057 0.000 1.022 122 V CA 0.010 62.358 62.300 0.080 0.000 1.067 122 V CB 0.360 32.258 31.823 0.124 0.000 0.967 122 V HN 0.730 nan 8.190 nan 0.000 0.479 123 N N 6.321 125.045 118.700 0.041 0.000 2.471 123 N HA 0.488 5.228 4.740 -0.000 0.000 0.288 123 N C -1.940 173.585 175.510 0.025 0.000 1.220 123 N CA -1.565 51.502 53.050 0.028 0.000 0.893 123 N CB 2.102 40.600 38.487 0.019 0.000 1.256 123 N HN 0.229 nan 8.380 nan 0.000 0.534 124 P HA 0.100 nan 4.420 nan 0.000 0.237 124 P C -0.055 177.252 177.300 0.013 0.000 1.178 124 P CA 0.928 64.035 63.100 0.012 0.000 0.766 124 P CB 0.541 32.241 31.700 0.001 0.000 0.876 125 D N -1.038 119.369 120.400 0.012 0.000 2.259 125 D HA 0.211 4.851 4.640 -0.000 0.000 0.216 125 D C 1.382 177.689 176.300 0.012 0.000 0.961 125 D CA 1.283 55.288 54.000 0.009 0.000 0.878 125 D CB 0.265 41.068 40.800 0.005 0.000 1.009 125 D HN 0.144 nan 8.370 nan 0.000 0.490 126 G N -1.021 107.787 108.800 0.015 0.000 2.474 126 G HA2 0.332 4.291 3.960 -0.000 0.000 0.234 126 G HA3 0.332 4.291 3.960 -0.000 0.000 0.234 126 G C -1.431 173.480 174.900 0.018 0.000 1.204 126 G CA -0.762 44.348 45.100 0.016 0.000 0.939 126 G HN 0.129 nan 8.290 nan 0.000 0.491 127 R N 0.009 120.512 120.500 0.006 0.000 2.854 127 R HA 0.752 5.092 4.340 -0.000 0.000 0.271 127 R C -2.033 174.228 176.300 -0.065 0.000 0.994 127 R CA -0.767 55.327 56.100 -0.009 0.000 0.945 127 R CB 2.423 32.734 30.300 0.019 0.000 1.194 127 R HN 0.321 nan 8.270 nan 0.000 0.476 128 D N 1.644 121.975 120.400 -0.114 0.000 2.593 128 D HA 0.309 4.949 4.640 -0.000 0.000 0.251 128 D C -0.973 175.110 176.300 -0.362 0.000 1.140 128 D CA -0.200 53.654 54.000 -0.245 0.000 0.855 128 D CB 2.312 42.979 40.800 -0.221 0.000 1.267 128 D HN 0.583 nan 8.370 nan 0.000 0.532 129 T N 0.198 114.479 114.554 -0.455 0.000 2.797 129 T HA 0.642 4.992 4.350 -0.000 0.000 0.279 129 T C -0.630 173.745 174.700 -0.541 0.000 0.991 129 T CA -0.697 61.180 62.100 -0.372 0.000 0.979 129 T CB 0.858 69.609 68.868 -0.194 0.000 0.943 129 T HN 0.125 nan 8.240 nan 0.000 0.444 130 Y N 0.966 121.247 120.300 -0.032 0.000 2.477 130 Y HA 0.586 5.136 4.550 -0.000 0.000 0.347 130 Y C 0.055 175.953 175.900 -0.003 0.000 0.981 130 Y CA -1.427 56.663 58.100 -0.017 0.000 1.033 130 Y CB 2.231 40.677 38.460 -0.024 0.000 1.245 130 Y HN 0.715 nan 8.280 nan 0.000 0.455 131 K N 3.565 124.079 120.400 0.191 0.000 2.293 131 K HA 0.724 5.044 4.320 -0.000 0.000 0.267 131 K C -2.003 174.657 176.600 0.100 0.000 1.010 131 K CA -0.311 56.047 56.287 0.117 0.000 0.875 131 K CB 0.456 33.003 32.500 0.079 0.000 1.106 131 K HN 0.685 nan 8.250 nan 0.000 0.450 132 L N 3.321 124.592 121.223 0.081 0.000 2.317 132 L HA 0.515 4.855 4.340 -0.000 0.000 0.281 132 L C -0.165 176.732 176.870 0.044 0.000 1.024 132 L CA -0.931 53.939 54.840 0.051 0.000 0.810 132 L CB 1.517 43.603 42.059 0.044 0.000 1.240 132 L HN 0.709 nan 8.230 nan 0.000 0.427 133 D N 0.205 120.623 120.400 0.030 0.000 2.666 133 D HA 0.178 4.817 4.640 -0.000 0.000 0.252 133 D C -0.431 175.880 176.300 0.019 0.000 1.143 133 D CA -0.632 53.384 54.000 0.026 0.000 1.096 133 D CB 0.833 41.646 40.800 0.022 0.000 1.260 133 D HN 0.407 nan 8.370 nan 0.000 0.633 134 Q N -0.015 119.794 119.800 0.015 0.000 2.263 134 Q HA 0.228 4.568 4.340 -0.000 0.000 0.289 134 Q C 0.776 176.780 176.000 0.007 0.000 1.061 134 Q CA 0.991 56.801 55.803 0.011 0.000 0.927 134 Q CB 0.763 29.506 28.738 0.008 0.000 1.154 134 Q HN 0.848 nan 8.270 nan 0.000 0.378 135 G N 3.977 112.780 108.800 0.005 0.000 2.241 135 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 135 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 135 G C -0.060 174.836 174.900 -0.007 0.000 0.998 135 G CA 0.139 45.238 45.100 -0.002 0.000 0.621 135 G HN 0.626 nan 8.290 nan 0.000 0.519 136 D N 1.177 121.574 120.400 -0.004 0.000 2.378 136 D HA 0.597 5.236 4.640 -0.000 0.000 0.238 136 D C 0.615 176.903 176.300 -0.020 0.000 1.180 136 D CA 1.495 55.485 54.000 -0.016 0.000 0.895 136 D CB 1.225 42.018 40.800 -0.012 0.000 1.192 136 D HN 1.282 nan 8.370 nan 0.000 0.438 137 A N 0.869 123.663 122.820 -0.043 0.000 2.594 137 A HA 0.682 5.002 4.320 -0.000 0.000 0.296 137 A C -1.247 176.287 177.584 -0.083 0.000 1.061 137 A CA -0.643 51.368 52.037 -0.044 0.000 0.689 137 A CB 1.171 20.154 19.000 -0.029 0.000 1.280 137 A HN 0.505 nan 8.150 nan 0.000 0.406 138 I N -0.117 120.398 120.570 -0.091 0.000 3.181 138 I HA 0.539 4.709 4.170 -0.000 0.000 0.311 138 I C -1.406 174.652 176.117 -0.098 0.000 1.287 138 I CA -0.779 60.439 61.300 -0.135 0.000 0.958 138 I CB 1.987 39.853 38.000 -0.222 0.000 1.294 138 I HN 0.651 nan 8.210 nan 0.000 0.467 139 K N 4.724 125.064 120.400 -0.099 0.000 2.164 139 K HA 0.587 4.907 4.320 -0.000 0.000 0.258 139 K C -1.318 175.222 176.600 -0.100 0.000 0.951 139 K CA -0.652 55.595 56.287 -0.066 0.000 0.844 139 K CB 1.451 33.931 32.500 -0.033 0.000 1.099 139 K HN 0.493 nan 8.250 nan 0.000 0.435 140 I N 4.503 125.008 120.570 -0.107 0.000 2.502 140 I HA 0.151 4.321 4.170 -0.000 0.000 0.276 140 I C 0.417 176.505 176.117 -0.047 0.000 1.057 140 I CA -0.626 60.579 61.300 -0.159 0.000 1.163 140 I CB 1.359 39.110 38.000 -0.414 0.000 1.288 140 I HN 0.451 nan 8.210 nan 0.000 0.479 141 Q N 2.839 122.634 119.800 -0.008 0.000 2.540 141 Q HA 0.247 4.587 4.340 -0.000 0.000 0.256 141 Q C 0.522 176.583 176.000 0.102 0.000 1.084 141 Q CA -0.068 55.762 55.803 0.045 0.000 0.956 141 Q CB 1.062 29.813 28.738 0.022 0.000 1.303 141 Q HN 0.757 nan 8.270 nan 0.000 0.509 142 A N 0.241 123.167 122.820 0.177 0.000 2.386 142 A HA 0.451 4.771 4.320 -0.000 0.000 0.248 142 A C 1.101 178.789 177.584 0.173 0.000 1.082 142 A CA 0.600 52.778 52.037 0.235 0.000 0.789 142 A CB -0.089 19.147 19.000 0.393 0.000 1.025 142 A HN 0.946 nan 8.150 nan 0.000 0.490 143 G N 0.554 109.463 108.800 0.183 0.000 2.268 143 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.240 143 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.240 143 G C 0.540 175.451 174.900 0.018 0.000 1.010 143 G CA 0.526 45.648 45.100 0.037 0.000 0.618 143 G HN 1.191 nan 8.290 nan 0.000 0.516 144 T N 4.072 118.692 114.554 0.111 0.000 2.761 144 T HA 0.525 4.875 4.350 -0.000 0.000 0.296 144 T C -2.344 172.493 174.700 0.227 0.000 0.934 144 T CA -0.460 61.714 62.100 0.124 0.000 1.091 144 T CB 1.921 70.849 68.868 0.100 0.000 0.896 144 T HN 0.048 nan 8.240 nan 0.000 0.515 145 P HA 0.529 nan 4.420 nan 0.000 0.282 145 P C -0.997 176.418 177.300 0.191 0.000 1.249 145 P CA -0.375 62.801 63.100 0.126 0.000 0.806 145 P CB 0.554 32.326 31.700 0.119 0.000 0.984 146 F N 0.976 120.862 119.950 -0.107 0.000 2.719 146 F HA 0.705 5.232 4.527 -0.000 0.000 0.309 146 F C -1.936 173.869 175.800 0.009 0.000 1.138 146 F CA -1.419 56.525 58.000 -0.093 0.000 0.943 146 F CB 0.940 39.861 39.000 -0.131 0.000 1.304 146 F HN 0.324 nan 8.300 nan 0.000 0.445 147 Y N 0.902 121.299 120.300 0.162 0.000 2.553 147 Y HA 0.869 5.419 4.550 -0.000 0.000 0.347 147 Y C -2.199 173.847 175.900 0.242 0.000 1.019 147 Y CA -1.912 56.266 58.100 0.130 0.000 1.032 147 Y CB 1.429 39.946 38.460 0.096 0.000 1.284 147 Y HN 0.723 nan 8.280 nan 0.000 0.466 148 L N 3.843 125.278 121.223 0.354 0.000 2.356 148 L HA 0.603 4.942 4.340 -0.000 0.000 0.277 148 L C -0.765 176.287 176.870 0.302 0.000 0.996 148 L CA -1.229 53.787 54.840 0.294 0.000 0.822 148 L CB 1.388 43.631 42.059 0.307 0.000 1.256 148 L HN 0.737 nan 8.230 nan 0.000 0.413 149 I N 3.294 124.017 120.570 0.255 0.000 2.648 149 I HA 0.442 4.612 4.170 -0.000 0.000 0.304 149 I C -0.108 176.119 176.117 0.184 0.000 1.009 149 I CA -0.595 60.839 61.300 0.224 0.000 1.114 149 I CB 1.808 39.927 38.000 0.198 0.000 1.293 149 I HN 0.481 nan 8.210 nan 0.000 0.449 150 N N 5.400 124.192 118.700 0.154 0.000 2.483 150 N HA 0.469 5.209 4.740 -0.000 0.000 0.267 150 N C -2.780 172.776 175.510 0.076 0.000 0.998 150 N CA -2.093 51.022 53.050 0.108 0.000 0.918 150 N CB 1.674 40.216 38.487 0.091 0.000 1.215 150 N HN 0.118 nan 8.380 nan 0.000 0.500 151 P HA 0.161 nan 4.420 nan 0.000 0.274 151 P C 0.164 177.484 177.300 0.033 0.000 1.256 151 P CA -0.136 62.995 63.100 0.051 0.000 0.795 151 P CB 0.585 32.316 31.700 0.052 0.000 1.038 152 D N -0.447 119.970 120.400 0.028 0.000 6.263 152 D HA -0.297 4.343 4.640 -0.000 0.000 0.195 152 D C -0.116 176.192 176.300 0.012 0.000 1.766 152 D CA 1.666 55.678 54.000 0.019 0.000 0.978 152 D CB -1.178 39.633 40.800 0.020 0.000 0.772 152 D HN 0.671 nan 8.370 nan 0.000 0.667 153 N N -1.916 116.791 118.700 0.013 0.000 2.335 153 N HA 0.246 4.986 4.740 -0.000 0.000 0.304 153 N C 0.343 175.854 175.510 0.001 0.000 1.135 153 N CA -0.793 52.262 53.050 0.008 0.000 0.817 153 N CB 1.100 39.593 38.487 0.011 0.000 1.294 153 N HN -0.090 nan 8.380 nan 0.000 0.497 154 N N -0.113 118.586 118.700 -0.002 0.000 2.580 154 N HA -0.212 4.527 4.740 -0.000 0.000 0.193 154 N C -0.373 175.133 175.510 -0.007 0.000 1.075 154 N CA 1.041 54.087 53.050 -0.006 0.000 0.921 154 N CB -0.229 38.257 38.487 -0.003 0.000 0.950 154 N HN 0.635 nan 8.380 nan 0.000 0.449 155 Q N 0.975 120.774 119.800 -0.002 0.000 2.288 155 Q HA 0.194 4.534 4.340 -0.000 0.000 0.258 155 Q C -0.480 175.515 176.000 -0.008 0.000 0.957 155 Q CA -0.180 55.622 55.803 -0.003 0.000 0.919 155 Q CB 0.700 29.441 28.738 0.004 0.000 1.185 155 Q HN 0.234 nan 8.270 nan 0.000 0.408 156 N N 1.329 120.019 118.700 -0.017 0.000 2.467 156 N HA 0.259 4.999 4.740 -0.000 0.000 0.262 156 N C -0.836 174.653 175.510 -0.034 0.000 1.234 156 N CA -0.325 52.705 53.050 -0.032 0.000 0.952 156 N CB 0.530 38.993 38.487 -0.040 0.000 1.158 156 N HN 0.354 nan 8.380 nan 0.000 0.463 157 L N 1.395 122.581 121.223 -0.062 0.000 2.322 157 L HA 0.522 4.861 4.340 -0.000 0.000 0.281 157 L C -0.800 176.005 176.870 -0.108 0.000 1.014 157 L CA -0.391 54.414 54.840 -0.059 0.000 0.815 157 L CB 0.870 42.913 42.059 -0.026 0.000 1.247 157 L HN 0.494 nan 8.230 nan 0.000 0.421 158 R N 6.645 127.113 120.500 -0.052 0.000 2.483 158 R HA 0.619 4.958 4.340 -0.000 0.000 0.303 158 R C -1.277 175.027 176.300 0.008 0.000 0.987 158 R CA -0.599 55.469 56.100 -0.052 0.000 0.881 158 R CB 1.702 31.977 30.300 -0.041 0.000 1.177 158 R HN 0.544 nan 8.270 nan 0.000 0.451 159 I N 4.206 124.798 120.570 0.037 0.000 2.447 159 I HA 0.212 4.382 4.170 -0.000 0.000 0.287 159 I C -0.976 175.213 176.117 0.119 0.000 1.023 159 I CA -1.173 60.199 61.300 0.119 0.000 1.083 159 I CB 2.163 40.316 38.000 0.254 0.000 1.245 159 I HN 0.378 nan 8.210 nan 0.000 0.434 160 L N 8.104 129.390 121.223 0.106 0.000 2.255 160 L HA 0.317 4.657 4.340 -0.000 0.000 0.289 160 L C -0.284 176.682 176.870 0.160 0.000 1.046 160 L CA 0.020 54.932 54.840 0.120 0.000 0.816 160 L CB 0.296 42.411 42.059 0.094 0.000 1.197 160 L HN 0.399 nan 8.230 nan 0.000 0.427 161 K N 5.607 126.125 120.400 0.196 0.000 2.360 161 K HA 0.226 4.546 4.320 -0.000 0.000 0.235 161 K C -0.878 175.882 176.600 0.267 0.000 1.077 161 K CA -0.503 55.910 56.287 0.211 0.000 1.035 161 K CB 0.228 32.852 32.500 0.206 0.000 1.623 161 K HN 0.398 nan 8.250 nan 0.000 0.462 162 F N 2.722 122.738 119.950 0.110 0.000 2.502 162 F HA 0.089 4.616 4.527 -0.000 0.000 0.361 162 F C 0.313 176.201 175.800 0.147 0.000 1.157 162 F CA -0.900 57.176 58.000 0.127 0.000 1.096 162 F CB -0.149 38.903 39.000 0.086 0.000 1.141 162 F HN 0.391 nan 8.300 nan 0.000 0.579 163 A N 7.580 130.315 122.820 -0.143 0.000 2.301 163 A HA 0.581 4.900 4.320 -0.000 0.000 0.298 163 A C -0.183 177.288 177.584 -0.189 0.000 1.185 163 A CA -0.603 51.372 52.037 -0.104 0.000 0.830 163 A CB 0.103 19.101 19.000 -0.004 0.000 1.112 163 A HN 0.676 nan 8.150 nan 0.000 0.508 164 I N 3.711 124.263 120.570 -0.030 0.000 2.442 164 I HA 0.144 4.314 4.170 -0.000 0.000 0.279 164 I C 0.957 177.130 176.117 0.095 0.000 1.081 164 I CA -0.355 60.980 61.300 0.060 0.000 1.197 164 I CB 0.570 38.670 38.000 0.167 0.000 1.394 164 I HN 0.780 nan 8.210 nan 0.000 0.488 165 T N 1.669 116.209 114.554 -0.023 0.000 2.937 165 T HA 0.110 4.460 4.350 -0.000 0.000 0.316 165 T C 0.489 175.217 174.700 0.046 0.000 1.079 165 T CA 0.335 62.398 62.100 -0.062 0.000 1.131 165 T CB 0.729 69.522 68.868 -0.125 0.000 1.000 165 T HN 0.569 nan 8.240 nan 0.000 0.549 166 F N 0.654 120.577 119.950 -0.045 0.000 2.637 166 F HA 0.384 4.911 4.527 -0.000 0.000 0.342 166 F C 2.022 177.809 175.800 -0.022 0.000 0.822 166 F CA -0.481 57.497 58.000 -0.038 0.000 1.046 166 F CB -0.133 38.855 39.000 -0.021 0.000 0.921 166 F HN 0.582 nan 8.300 nan 0.000 0.649 167 R N 1.223 121.391 120.500 -0.553 0.000 2.080 167 R HA 0.191 4.531 4.340 -0.000 0.000 0.222 167 R C 0.054 176.262 176.300 -0.153 0.000 1.107 167 R CA 0.700 56.625 56.100 -0.292 0.000 0.980 167 R CB 0.135 30.176 30.300 -0.431 0.000 0.879 167 R HN 0.072 nan 8.270 nan 0.000 0.439 168 R N 1.309 121.701 120.500 -0.181 0.000 2.473 168 R HA 0.409 4.749 4.340 -0.000 0.000 0.303 168 R C -2.737 173.501 176.300 -0.104 0.000 1.002 168 R CA -2.513 53.524 56.100 -0.106 0.000 0.884 168 R CB 1.966 32.212 30.300 -0.090 0.000 1.173 168 R HN 0.083 nan 8.270 nan 0.000 0.464 169 P HA 0.154 nan 4.420 nan 0.000 0.270 169 P C 0.586 177.840 177.300 -0.077 0.000 1.242 169 P CA 0.632 63.685 63.100 -0.078 0.000 0.768 169 P CB 0.769 32.432 31.700 -0.061 0.000 0.820 170 G N 2.137 110.882 108.800 -0.093 0.000 2.175 170 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 170 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 170 G C 0.247 175.098 174.900 -0.082 0.000 0.982 170 G CA -0.152 44.898 45.100 -0.083 0.000 0.641 170 G HN 0.547 nan 8.290 nan 0.000 0.527 171 T N 0.417 114.920 114.554 -0.086 0.000 2.779 171 T HA 0.569 4.918 4.350 -0.000 0.000 0.280 171 T C -0.377 174.272 174.700 -0.084 0.000 0.987 171 T CA 0.172 62.224 62.100 -0.079 0.000 0.966 171 T CB 2.249 71.075 68.868 -0.071 0.000 0.933 171 T HN 0.985 nan 8.240 nan 0.000 0.442 172 V N 4.058 123.936 119.914 -0.059 0.000 2.378 172 V HA 0.649 4.769 4.120 -0.000 0.000 0.288 172 V C -0.723 175.355 176.094 -0.028 0.000 1.016 172 V CA -0.552 61.727 62.300 -0.036 0.000 0.840 172 V CB 1.526 33.346 31.823 -0.006 0.000 0.994 172 V HN 0.775 nan 8.190 nan 0.000 0.431 173 E N 3.963 124.144 120.200 -0.032 0.000 2.222 173 E HA 0.633 4.982 4.350 -0.000 0.000 0.267 173 E C -1.420 175.139 176.600 -0.069 0.000 0.963 173 E CA -0.402 55.943 56.400 -0.091 0.000 0.837 173 E CB 1.876 31.507 29.700 -0.115 0.000 1.183 173 E HN 0.839 nan 8.360 nan 0.000 0.403 174 D N 0.863 121.146 120.400 -0.194 0.000 2.649 174 D HA 0.366 5.006 4.640 -0.000 0.000 0.249 174 D C -1.326 174.763 176.300 -0.352 0.000 1.112 174 D CA -0.284 53.650 54.000 -0.109 0.000 0.850 174 D CB 0.666 41.547 40.800 0.135 0.000 1.399 174 D HN 0.220 nan 8.370 nan 0.000 0.503 175 F N 2.658 122.421 119.950 -0.312 0.000 2.532 175 F HA 0.414 4.941 4.527 -0.000 0.000 0.365 175 F C -0.637 175.115 175.800 -0.079 0.000 1.112 175 F CA -0.745 57.046 58.000 -0.348 0.000 1.082 175 F CB 0.593 38.970 39.000 -1.039 0.000 1.319 175 F HN 0.187 nan 8.300 nan 0.000 0.457 176 F N 3.300 123.407 119.950 0.261 0.000 2.408 176 F HA 0.266 4.793 4.527 -0.000 0.000 0.344 176 F C 0.939 176.941 175.800 0.337 0.000 1.112 176 F CA -0.632 57.517 58.000 0.247 0.000 1.096 176 F CB 1.210 40.191 39.000 -0.031 0.000 1.129 176 F HN 0.275 nan 8.300 nan 0.000 0.486 177 L N 1.490 122.953 121.223 0.400 0.000 2.141 177 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 177 L C 0.965 177.849 176.870 0.023 0.000 1.094 177 L CA 1.152 56.054 54.840 0.102 0.000 0.763 177 L CB -0.993 41.140 42.059 0.124 0.000 0.908 177 L HN 0.435 nan 8.230 nan 0.000 0.437 178 S N -1.211 114.541 115.700 0.087 0.000 2.601 178 S HA 0.290 4.760 4.470 -0.000 0.000 0.271 178 S C 0.466 175.050 174.600 -0.027 0.000 1.305 178 S CA -0.648 57.557 58.200 0.009 0.000 1.022 178 S CB 1.216 64.417 63.200 0.001 0.000 0.940 178 S HN 0.152 nan 8.310 nan 0.000 0.525 179 S N 1.959 117.630 115.700 -0.048 0.000 2.565 179 S HA 0.585 5.055 4.470 -0.000 0.000 0.274 179 S C 0.180 174.726 174.600 -0.090 0.000 1.309 179 S CA -0.649 57.516 58.200 -0.058 0.000 1.043 179 S CB 0.493 63.668 63.200 -0.042 0.000 0.939 179 S HN 0.834 nan 8.310 nan 0.000 0.504 180 T N 0.549 115.043 114.554 -0.100 0.000 2.909 180 T HA 0.423 4.773 4.350 -0.000 0.000 0.299 180 T C 0.046 174.685 174.700 -0.102 0.000 1.073 180 T CA -1.038 60.982 62.100 -0.133 0.000 0.999 180 T CB 1.439 70.183 68.868 -0.207 0.000 1.098 180 T HN 0.382 nan 8.240 nan 0.000 0.477 181 K N 0.312 120.652 120.400 -0.100 0.000 2.591 181 K HA 0.125 4.445 4.320 -0.000 0.000 0.197 181 K C 1.027 177.579 176.600 -0.081 0.000 1.026 181 K CA 0.048 56.289 56.287 -0.077 0.000 1.127 181 K CB 0.103 32.561 32.500 -0.070 0.000 0.871 181 K HN 0.227 nan 8.250 nan 0.000 0.507 182 R N -0.095 120.341 120.500 -0.106 0.000 2.412 182 R HA 0.379 4.719 4.340 -0.000 0.000 0.212 182 R C -0.318 175.917 176.300 -0.109 0.000 0.878 182 R CA 0.183 56.214 56.100 -0.115 0.000 1.022 182 R CB 0.778 30.971 30.300 -0.180 0.000 1.265 182 R HN 0.058 nan 8.270 nan 0.000 0.620 183 L N 0.986 122.145 121.223 -0.107 0.000 3.077 183 L HA 0.284 4.624 4.340 -0.000 0.000 0.254 183 L C -2.740 174.097 176.870 -0.055 0.000 0.959 183 L CA -1.697 53.098 54.840 -0.075 0.000 1.030 183 L CB 2.757 44.769 42.059 -0.078 0.000 1.679 183 L HN -0.080 nan 8.230 nan 0.000 0.468 184 P HA 0.148 nan 4.420 nan 0.000 0.289 184 P C -0.890 176.423 177.300 0.020 0.000 1.299 184 P CA -0.443 62.652 63.100 -0.008 0.000 0.766 184 P CB 0.849 32.553 31.700 0.006 0.000 1.226 185 S N -0.378 115.330 115.700 0.013 0.000 2.438 185 S HA 0.184 4.654 4.470 -0.000 0.000 0.293 185 S C 1.229 175.826 174.600 -0.005 0.000 1.141 185 S CA -0.551 57.650 58.200 0.003 0.000 1.080 185 S CB -0.566 62.589 63.200 -0.075 0.000 0.978 185 S HN 0.465 nan 8.310 nan 0.000 0.479 186 Y N 3.751 124.130 120.300 0.132 0.000 2.316 186 Y HA -0.222 4.327 4.550 -0.000 0.000 0.279 186 Y C 1.322 177.295 175.900 0.123 0.000 1.217 186 Y CA 1.368 59.540 58.100 0.119 0.000 1.273 186 Y CB -0.775 37.818 38.460 0.221 0.000 0.970 186 Y HN 0.608 nan 8.280 nan 0.000 0.553 187 L N 0.775 121.924 121.223 -0.122 0.000 2.456 187 L HA -0.140 4.200 4.340 -0.000 0.000 0.224 187 L C 2.225 179.288 176.870 0.322 0.000 1.148 187 L CA 1.348 56.319 54.840 0.218 0.000 0.825 187 L CB -0.504 41.604 42.059 0.081 0.000 0.937 187 L HN 0.582 nan 8.230 nan 0.000 0.450 188 S N -1.260 114.530 115.700 0.151 0.000 2.527 188 S HA 0.054 4.524 4.470 -0.000 0.000 0.222 188 S C 1.916 176.567 174.600 0.084 0.000 0.985 188 S CA 0.435 58.721 58.200 0.144 0.000 0.921 188 S CB 0.132 63.388 63.200 0.092 0.000 0.772 188 S HN 0.330 nan 8.310 nan 0.000 0.529 189 A N 0.824 123.622 122.820 -0.036 0.000 2.119 189 A HA 0.365 4.685 4.320 -0.000 0.000 0.216 189 A C 0.457 177.965 177.584 -0.126 0.000 1.152 189 A CA 0.047 52.002 52.037 -0.138 0.000 0.708 189 A CB -0.589 18.277 19.000 -0.224 0.000 0.805 189 A HN 0.433 nan 8.150 nan 0.000 0.460 190 F N 1.355 121.362 119.950 0.095 0.000 2.444 190 F HA 0.287 4.814 4.527 -0.000 0.000 0.331 190 F C 1.568 177.358 175.800 -0.017 0.000 1.167 190 F CA -0.016 58.033 58.000 0.082 0.000 1.262 190 F CB 0.411 39.506 39.000 0.158 0.000 1.196 190 F HN 0.162 nan 8.300 nan 0.000 0.583 191 S N 1.129 116.901 115.700 0.119 0.000 2.587 191 S HA 0.053 4.523 4.470 -0.000 0.000 0.260 191 S C 1.188 175.742 174.600 -0.077 0.000 1.353 191 S CA -0.603 57.546 58.200 -0.085 0.000 0.995 191 S CB 0.642 63.675 63.200 -0.279 0.000 0.912 191 S HN 0.775 nan 8.310 nan 0.000 0.568 192 K N 0.754 121.032 120.400 -0.204 0.000 2.062 192 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 192 K C 1.428 177.978 176.600 -0.084 0.000 1.051 192 K CA 1.225 57.317 56.287 -0.326 0.000 0.941 192 K CB -0.435 31.793 32.500 -0.454 0.000 0.719 192 K HN 0.601 nan 8.250 nan 0.000 0.440 193 N N 0.977 119.658 118.700 -0.032 0.000 2.039 193 N HA -0.163 4.577 4.740 -0.000 0.000 0.193 193 N C 1.725 177.343 175.510 0.181 0.000 1.044 193 N CA 1.255 54.347 53.050 0.070 0.000 0.847 193 N CB -0.748 37.783 38.487 0.072 0.000 1.030 193 N HN 0.085 nan 8.380 nan 0.000 0.422 194 F N 1.510 121.446 119.950 -0.023 0.000 2.115 194 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 194 F C 2.314 178.048 175.800 -0.111 0.000 1.092 194 F CA 0.481 58.445 58.000 -0.060 0.000 1.245 194 F CB -1.052 37.934 39.000 -0.023 0.000 0.995 194 F HN 0.022 nan 8.300 nan 0.000 0.481 195 L N -0.239 121.077 121.223 0.155 0.000 1.948 195 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 195 L C 2.443 179.412 176.870 0.165 0.000 1.074 195 L CA 1.692 56.619 54.840 0.145 0.000 0.753 195 L CB -0.772 41.437 42.059 0.250 0.000 0.888 195 L HN 0.120 nan 8.230 nan 0.000 0.432 196 E N -0.090 120.224 120.200 0.190 0.000 2.147 196 E HA -0.291 4.058 4.350 -0.000 0.000 0.199 196 E C 2.060 178.726 176.600 0.110 0.000 1.005 196 E CA 1.352 57.860 56.400 0.180 0.000 0.810 196 E CB -0.193 29.596 29.700 0.149 0.000 0.736 196 E HN 0.561 nan 8.360 nan 0.000 0.460 197 A N 1.349 124.202 122.820 0.055 0.000 1.872 197 A HA -0.142 4.178 4.320 -0.000 0.000 0.214 197 A C 2.432 179.979 177.584 -0.063 0.000 1.187 197 A CA 1.564 53.601 52.037 0.001 0.000 0.614 197 A CB -0.406 18.585 19.000 -0.015 0.000 0.826 197 A HN 0.205 nan 8.150 nan 0.000 0.442 198 S N -0.440 115.163 115.700 -0.161 0.000 2.351 198 S HA -0.213 4.257 4.470 -0.000 0.000 0.220 198 S C 1.886 176.350 174.600 -0.226 0.000 1.035 198 S CA 1.736 59.749 58.200 -0.311 0.000 1.031 198 S CB -0.831 62.004 63.200 -0.608 0.000 0.928 198 S HN 0.570 nan 8.310 nan 0.000 0.433 199 Y N 1.401 121.686 120.300 -0.026 0.000 2.128 199 Y HA -0.053 4.497 4.550 -0.000 0.000 0.284 199 Y C 1.346 177.243 175.900 -0.004 0.000 1.154 199 Y CA 0.904 58.999 58.100 -0.009 0.000 1.149 199 Y CB -0.704 37.761 38.460 0.009 0.000 0.976 199 Y HN 0.244 nan 8.280 nan 0.000 0.505 200 D N -1.067 119.419 120.400 0.143 0.000 2.914 200 D HA -0.152 4.488 4.640 -0.000 0.000 0.226 200 D C -1.145 175.205 176.300 0.085 0.000 1.112 200 D CA 0.680 54.731 54.000 0.085 0.000 0.778 200 D CB -1.205 39.626 40.800 0.051 0.000 1.095 200 D HN 0.157 nan 8.370 nan 0.000 0.436 201 S N 0.165 115.930 115.700 0.109 0.000 2.548 201 S HA 0.638 5.108 4.470 -0.000 0.000 0.276 201 S C -2.611 172.045 174.600 0.094 0.000 1.129 201 S CA -1.138 57.110 58.200 0.079 0.000 0.931 201 S CB 2.781 66.014 63.200 0.055 0.000 1.068 201 S HN 0.018 nan 8.310 nan 0.000 0.480 202 P HA 0.063 nan 4.420 nan 0.000 0.269 202 P C 0.402 177.768 177.300 0.109 0.000 1.215 202 P CA -0.291 62.862 63.100 0.089 0.000 0.780 202 P CB 0.410 32.142 31.700 0.053 0.000 0.898 203 Y N 3.149 123.471 120.300 0.037 0.000 1.977 203 Y HA -0.352 4.197 4.550 -0.000 0.000 0.264 203 Y C 1.982 177.894 175.900 0.020 0.000 1.167 203 Y CA 3.002 61.124 58.100 0.037 0.000 1.102 203 Y CB -1.172 37.317 38.460 0.049 0.000 0.948 203 Y HN 0.519 nan 8.280 nan 0.000 0.489 204 D N -0.792 119.470 120.400 -0.231 0.000 2.403 204 D HA -0.151 4.489 4.640 -0.000 0.000 0.227 204 D C 1.700 177.884 176.300 -0.193 0.000 0.995 204 D CA 1.156 54.982 54.000 -0.291 0.000 0.928 204 D CB -0.373 40.326 40.800 -0.168 0.000 0.887 204 D HN 0.673 nan 8.370 nan 0.000 0.529 205 E N 0.017 120.138 120.200 -0.131 0.000 2.086 205 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 205 E C 1.976 178.495 176.600 -0.134 0.000 0.975 205 E CA 0.424 56.765 56.400 -0.100 0.000 0.813 205 E CB 0.075 29.744 29.700 -0.051 0.000 0.768 205 E HN 0.425 nan 8.360 nan 0.000 0.457 206 I N 1.085 121.569 120.570 -0.143 0.000 2.179 206 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 206 I C 2.211 178.205 176.117 -0.206 0.000 1.088 206 I CA 1.083 62.293 61.300 -0.151 0.000 1.357 206 I CB -0.368 37.641 38.000 0.016 0.000 1.051 206 I HN 0.120 nan 8.210 nan 0.000 0.409 207 E N 1.039 121.023 120.200 -0.360 0.000 2.492 207 E HA -0.201 4.149 4.350 -0.000 0.000 0.204 207 E C 0.129 176.620 176.600 -0.181 0.000 1.073 207 E CA 0.532 56.740 56.400 -0.321 0.000 0.887 207 E CB 0.024 29.436 29.700 -0.482 0.000 0.813 207 E HN 0.575 nan 8.360 nan 0.000 0.562 208 Q N -0.905 118.799 119.800 -0.160 0.000 2.831 208 Q HA 0.145 4.485 4.340 -0.000 0.000 0.366 208 Q C 0.097 176.025 176.000 -0.120 0.000 0.899 208 Q CA 0.087 55.817 55.803 -0.121 0.000 0.987 208 Q CB 1.297 29.972 28.738 -0.105 0.000 1.382 208 Q HN 0.218 nan 8.270 nan 0.000 0.403 209 T N -4.267 110.215 114.554 -0.120 0.000 3.949 209 T HA -0.052 4.298 4.350 -0.000 0.000 0.325 209 T C 0.665 175.307 174.700 -0.095 0.000 0.893 209 T CA -0.246 61.782 62.100 -0.121 0.000 1.221 209 T CB -0.470 68.289 68.868 -0.183 0.000 1.023 209 T HN 0.142 nan 8.240 nan 0.000 0.504 210 L N 2.696 123.864 121.223 -0.092 0.000 2.018 210 L HA 0.333 4.673 4.340 -0.000 0.000 0.246 210 L C 0.995 177.843 176.870 -0.038 0.000 1.073 210 L CA 2.013 56.830 54.840 -0.040 0.000 0.893 210 L CB -0.760 41.287 42.059 -0.020 0.000 0.926 210 L HN 0.746 nan 8.230 nan 0.000 0.426 211 L N -0.580 120.622 121.223 -0.035 0.000 2.309 211 L HA 0.442 4.782 4.340 -0.000 0.000 0.282 211 L C -0.034 176.808 176.870 -0.046 0.000 1.036 211 L CA -0.363 54.458 54.840 -0.032 0.000 0.806 211 L CB 1.419 43.471 42.059 -0.011 0.000 1.220 211 L HN 0.600 nan 8.230 nan 0.000 0.429 212 Q N 1.652 121.425 119.800 -0.045 0.000 3.018 212 Q HA 0.360 4.700 4.340 -0.000 0.000 0.209 212 Q C -0.737 175.236 176.000 -0.045 0.000 1.036 212 Q CA -0.594 55.181 55.803 -0.047 0.000 0.886 212 Q CB 0.984 29.692 28.738 -0.051 0.000 2.058 212 Q HN 0.782 nan 8.270 nan 0.000 0.452 213 E N 1.341 121.512 120.200 -0.047 0.000 4.052 213 E HA 0.094 4.443 4.350 -0.000 0.000 0.219 213 E C -1.181 175.386 176.600 -0.055 0.000 1.166 213 E CA -0.232 56.139 56.400 -0.048 0.000 1.338 213 E CB 0.607 30.283 29.700 -0.041 0.000 1.212 213 E HN 0.475 nan 8.360 nan 0.000 0.432 214 E N 2.940 123.102 120.200 -0.063 0.000 2.037 214 E HA -0.105 4.245 4.350 -0.000 0.000 0.253 214 E C 1.005 177.558 176.600 -0.077 0.000 1.265 214 E CA 0.463 56.822 56.400 -0.068 0.000 0.972 214 E CB 0.106 29.762 29.700 -0.073 0.000 1.054 214 E HN 0.426 nan 8.360 nan 0.000 0.432 215 Q N 2.542 122.303 119.800 -0.065 0.000 1.759 215 Q HA -0.314 4.026 4.340 -0.000 0.000 0.363 215 Q C 0.347 176.291 176.000 -0.095 0.000 1.050 215 Q CA 1.838 57.600 55.803 -0.070 0.000 0.878 215 Q CB -0.749 27.956 28.738 -0.056 0.000 0.983 215 Q HN 0.589 nan 8.270 nan 0.000 0.411 216 E N 1.116 121.253 120.200 -0.105 0.000 2.465 216 E HA 0.057 4.407 4.350 -0.000 0.000 0.260 216 E C 0.738 177.255 176.600 -0.138 0.000 0.980 216 E CA 0.398 56.711 56.400 -0.145 0.000 0.927 216 E CB 0.603 30.217 29.700 -0.143 0.000 0.934 216 E HN 0.410 nan 8.360 nan 0.000 0.459 217 G N 2.387 111.087 108.800 -0.166 0.000 2.529 217 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.167 217 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.167 217 G C 1.033 175.777 174.900 -0.261 0.000 1.615 217 G CA 0.417 45.388 45.100 -0.215 0.000 0.885 217 G HN 0.477 nan 8.290 nan 0.000 0.394 218 V N 0.201 119.882 119.914 -0.388 0.000 3.052 218 V HA 0.270 4.390 4.120 -0.000 0.000 0.254 218 V C 0.806 176.781 176.094 -0.198 0.000 1.100 218 V CA 0.493 62.490 62.300 -0.506 0.000 1.112 218 V CB -0.174 30.954 31.823 -1.158 0.000 0.738 218 V HN 0.233 nan 8.190 nan 0.000 0.469 219 I N -0.645 119.885 120.570 -0.066 0.000 2.377 219 I HA 0.397 4.566 4.170 -0.000 0.000 0.293 219 I C -0.321 175.879 176.117 0.138 0.000 0.987 219 I CA 0.009 61.386 61.300 0.128 0.000 1.185 219 I CB 1.865 40.026 38.000 0.268 0.000 1.341 219 I HN -0.168 nan 8.210 nan 0.000 0.455 220 V N 5.376 125.419 119.914 0.214 0.000 3.166 220 V HA 0.447 4.567 4.120 -0.000 0.000 0.317 220 V C -0.501 175.816 176.094 0.373 0.000 1.136 220 V CA -0.910 61.522 62.300 0.220 0.000 1.035 220 V CB 2.394 34.286 31.823 0.116 0.000 1.110 220 V HN 0.691 nan 8.190 nan 0.000 0.450 221 K N 2.949 123.549 120.400 0.334 0.000 2.300 221 K HA 0.415 4.735 4.320 -0.000 0.000 0.264 221 K C -0.192 176.462 176.600 0.089 0.000 1.083 221 K CA -0.247 56.160 56.287 0.201 0.000 0.958 221 K CB 0.530 33.195 32.500 0.276 0.000 1.318 221 K HN 0.639 nan 8.250 nan 0.000 0.448 222 M N 7.498 127.131 119.600 0.056 0.000 2.338 222 M HA 0.043 4.523 4.480 -0.000 0.000 0.360 222 M C -1.586 174.733 176.300 0.032 0.000 1.547 222 M CA -0.496 54.833 55.300 0.048 0.000 1.001 222 M CB 0.316 32.953 32.600 0.061 0.000 2.008 222 M HN 0.553 nan 8.290 nan 0.000 0.464 223 P HA -0.278 nan 4.420 nan 0.000 0.250 223 P C -0.386 176.926 177.300 0.020 0.000 0.775 223 P CA 1.676 64.790 63.100 0.023 0.000 1.105 223 P CB 0.024 31.736 31.700 0.019 0.000 0.784 224 K N 0.000 120.410 120.400 0.017 0.000 2.780 224 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 224 K CA 0.000 56.295 56.287 0.014 0.000 0.838 224 K CB 0.000 32.507 32.500 0.012 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543