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 2aeh_1_B DATA FIRST_RESID 33 DATA SEQUENCE MERVLKVFHY FENSSEPTTW ASIIRHGDAT DVRGIIQKIV DCHKVKNVAC DATA SEQUENCE YGLRLSHLQS EEVHWLHLDM GVSNVREKFE LAHPPEEWKY ELRIRYLPKG DATA SEQUENCE FLNQFTEDKP TLNFFYQQVK NDYMLEIADQ VDQEIALKLG CLEIRRSYGE DATA SEQUENCE MRGNALEKKS NYEVLEKDVG LRRFFPKSLL DSVKAKTLRK LIQQTFRQFA DATA SEQUENCE NLNREESILK FFEILSPVYR FDKECFKCAL GSSWIISVEL AIGPEEGISY DATA SEQUENCE LTDKGANPTH LADFNQVQTI QYSNSEDKDR KGMLQLKIAG APEPLTVTAP DATA SEQUENCE SLTIAENMAD LIDGYCRLVN GATQSFIIRP Q 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 33 M HA 0.000 nan 4.480 nan 0.000 0.227 33 M C 0.000 176.273 176.300 -0.044 0.000 1.140 33 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 33 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 34 E N -1.003 119.161 120.200 -0.060 0.000 1.958 34 E HA 0.767 5.117 4.350 -0.000 0.000 0.166 34 E C -1.431 175.096 176.600 -0.123 0.000 1.340 34 E CA -0.901 55.439 56.400 -0.099 0.000 0.910 34 E CB 1.312 30.946 29.700 -0.110 0.000 2.030 34 E HN 0.589 nan 8.360 nan 0.000 0.534 35 R N 0.725 121.097 120.500 -0.213 0.000 2.686 35 R HA 0.618 4.958 4.340 -0.000 0.000 0.283 35 R C -1.859 174.335 176.300 -0.177 0.000 0.978 35 R CA -0.654 55.325 56.100 -0.201 0.000 0.897 35 R CB 2.023 32.169 30.300 -0.257 0.000 1.192 35 R HN 0.293 nan 8.270 nan 0.000 0.457 36 V N 4.590 124.481 119.914 -0.039 0.000 2.850 36 V HA 0.756 4.876 4.120 -0.000 0.000 0.315 36 V C -1.323 174.813 176.094 0.071 0.000 1.064 36 V CA -0.853 61.469 62.300 0.036 0.000 0.979 36 V CB 1.805 33.634 31.823 0.009 0.000 1.039 36 V HN 0.721 nan 8.190 nan 0.000 0.452 37 L N 4.360 125.616 121.223 0.054 0.000 2.455 37 L HA 0.561 4.901 4.340 -0.000 0.000 0.264 37 L C -0.787 176.029 176.870 -0.090 0.000 0.968 37 L CA -0.350 54.453 54.840 -0.062 0.000 0.827 37 L CB 1.909 43.866 42.059 -0.170 0.000 1.317 37 L HN 0.680 nan 8.230 nan 0.000 0.407 38 K N 3.777 124.108 120.400 -0.115 0.000 2.211 38 K HA 0.713 5.033 4.320 -0.000 0.000 0.275 38 K C -1.684 174.844 176.600 -0.120 0.000 1.024 38 K CA -0.549 55.657 56.287 -0.135 0.000 0.887 38 K CB 1.176 33.585 32.500 -0.152 0.000 1.084 38 K HN 0.554 nan 8.250 nan 0.000 0.463 39 V N 5.898 125.744 119.914 -0.113 0.000 2.443 39 V HA 0.333 4.453 4.120 -0.000 0.000 0.293 39 V C -0.566 175.516 176.094 -0.020 0.000 1.021 39 V CA -0.922 61.411 62.300 0.054 0.000 0.848 39 V CB 0.726 32.638 31.823 0.149 0.000 0.998 39 V HN 0.609 nan 8.190 nan 0.000 0.424 40 F N 4.928 124.914 119.950 0.059 0.000 2.450 40 F HA 0.518 5.045 4.527 -0.000 0.000 0.339 40 F C 1.125 176.933 175.800 0.013 0.000 1.146 40 F CA 0.136 58.083 58.000 -0.087 0.000 1.267 40 F CB 0.437 39.363 39.000 -0.124 0.000 1.178 40 F HN 0.728 nan 8.300 nan 0.000 0.585 41 H N -0.896 118.283 119.070 0.183 0.000 3.110 41 H HA 0.327 4.883 4.556 -0.000 0.000 0.277 41 H C -1.653 173.432 175.328 -0.406 0.000 1.571 41 H CA -0.852 55.282 56.048 0.143 0.000 1.206 41 H CB 1.085 31.137 29.762 0.482 0.000 1.852 41 H HN 0.537 nan 8.280 nan 0.000 0.629 42 Y N -0.349 119.648 120.300 -0.504 0.000 2.698 42 Y HA 0.307 4.857 4.550 0.000 0.000 0.261 42 Y C -0.737 174.803 175.900 -0.601 0.000 1.104 42 Y CA -0.555 57.145 58.100 -0.667 0.000 1.145 42 Y CB 0.236 37.919 38.460 -1.295 0.000 1.191 42 Y HN 0.282 nan 8.280 nan 0.000 0.564 43 F N 1.401 121.362 119.950 0.018 0.000 2.405 43 F HA 0.172 4.699 4.527 -0.000 0.000 0.358 43 F C 0.937 176.382 175.800 -0.593 0.000 1.151 43 F CA -0.741 57.079 58.000 -0.299 0.000 1.161 43 F CB 0.272 38.786 39.000 -0.809 0.000 1.245 43 F HN 0.068 nan 8.300 nan 0.000 0.545 44 E N 3.554 123.344 120.200 -0.683 0.000 2.900 44 E HA -0.130 4.220 4.350 -0.000 0.000 0.259 44 E C -0.362 175.801 176.600 -0.729 0.000 0.918 44 E CA 0.666 56.385 56.400 -1.134 0.000 0.960 44 E CB 0.365 29.748 29.700 -0.528 0.000 0.908 44 E HN 0.732 nan 8.360 nan 0.000 0.511 45 N N 1.180 119.337 118.700 -0.906 0.000 3.100 45 N HA 0.226 4.966 4.740 -0.000 0.000 0.344 45 N C 0.141 175.673 175.510 0.036 0.000 1.413 45 N CA -0.828 52.080 53.050 -0.237 0.000 0.752 45 N CB 1.251 39.719 38.487 -0.032 0.000 1.519 45 N HN 0.181 nan 8.380 nan 0.000 0.620 46 S N -0.183 115.586 115.700 0.115 0.000 2.456 46 S HA 0.001 4.471 4.470 -0.000 0.000 0.224 46 S C 1.004 175.719 174.600 0.191 0.000 1.035 46 S CA -0.057 58.222 58.200 0.133 0.000 0.940 46 S CB -0.095 63.156 63.200 0.085 0.000 0.799 46 S HN 0.656 nan 8.310 nan 0.000 0.508 47 S N 2.066 117.904 115.700 0.231 0.000 2.731 47 S HA 0.020 4.490 4.470 -0.000 0.000 0.249 47 S C 0.075 174.778 174.600 0.171 0.000 1.390 47 S CA -0.410 57.904 58.200 0.191 0.000 0.964 47 S CB -0.207 63.107 63.200 0.191 0.000 0.965 47 S HN 0.417 nan 8.310 nan 0.000 0.579 48 E N 1.715 121.931 120.200 0.027 0.000 2.467 48 E HA 0.037 4.387 4.350 -0.000 0.000 0.264 48 E C -1.595 174.833 176.600 -0.287 0.000 1.020 48 E CA -1.057 55.287 56.400 -0.094 0.000 0.945 48 E CB -0.189 29.430 29.700 -0.135 0.000 0.942 48 E HN 0.395 nan 8.360 nan 0.000 0.449 49 P HA -0.203 nan 4.420 nan 0.000 0.217 49 P C 0.775 177.364 177.300 -1.185 0.000 1.158 49 P CA 1.591 64.382 63.100 -0.515 0.000 0.887 49 P CB 0.195 31.709 31.700 -0.310 0.000 0.792 50 T N -1.660 112.397 114.554 -0.829 0.000 3.444 50 T HA 0.342 4.692 4.350 -0.000 0.000 0.265 50 T C -0.247 174.114 174.700 -0.564 0.000 1.537 50 T CA -0.220 61.405 62.100 -0.792 0.000 1.530 50 T CB -1.034 67.550 68.868 -0.474 0.000 0.958 50 T HN -0.109 nan 8.240 nan 0.000 0.684 51 T N 1.162 115.335 114.554 -0.636 0.000 3.941 51 T HA 0.179 4.529 4.350 -0.000 0.000 0.320 51 T C -0.311 174.311 174.700 -0.130 0.000 0.912 51 T CA -0.600 61.365 62.100 -0.225 0.000 0.989 51 T CB -0.142 68.638 68.868 -0.146 0.000 1.177 51 T HN 0.405 nan 8.240 nan 0.000 0.507 52 W N 2.565 123.779 121.300 -0.142 0.000 2.238 52 W HA 0.754 5.414 4.660 -0.000 0.000 0.321 52 W C 0.502 176.702 176.519 -0.531 0.000 1.293 52 W CA -0.949 56.244 57.345 -0.253 0.000 1.204 52 W CB 0.003 29.338 29.460 -0.207 0.000 1.167 52 W HN 0.339 nan 8.180 nan 0.000 0.553 53 A N 1.755 124.358 122.820 -0.362 0.000 2.566 53 A HA 0.680 5.000 4.320 -0.000 0.000 0.290 53 A C -1.340 176.171 177.584 -0.122 0.000 1.071 53 A CA -0.663 51.054 52.037 -0.534 0.000 0.658 53 A CB 1.358 19.906 19.000 -0.753 0.000 1.285 53 A HN 0.270 nan 8.150 nan 0.000 0.427 54 S N 0.799 116.501 115.700 0.003 0.000 2.789 54 S HA 0.424 4.894 4.470 -0.000 0.000 0.286 54 S C -0.556 174.056 174.600 0.020 0.000 1.153 54 S CA -0.321 57.949 58.200 0.117 0.000 1.084 54 S CB 0.418 63.790 63.200 0.287 0.000 1.036 54 S HN 0.534 nan 8.310 nan 0.000 0.484 55 I N 4.386 124.942 120.570 -0.023 0.000 2.671 55 I HA 0.083 4.253 4.170 -0.000 0.000 0.285 55 I C -0.223 175.893 176.117 -0.001 0.000 1.148 55 I CA 0.294 61.574 61.300 -0.033 0.000 1.386 55 I CB 0.021 38.000 38.000 -0.035 0.000 1.406 55 I HN 0.371 nan 8.210 nan 0.000 0.540 56 I N 6.876 127.450 120.570 0.007 0.000 2.460 56 I HA 0.354 4.524 4.170 -0.000 0.000 0.298 56 I C 0.027 176.185 176.117 0.068 0.000 0.989 56 I CA -0.907 60.410 61.300 0.030 0.000 1.173 56 I CB 1.700 39.717 38.000 0.027 0.000 1.338 56 I HN 0.527 nan 8.210 nan 0.000 0.456 57 R N 5.198 125.741 120.500 0.072 0.000 2.393 57 R HA 0.628 4.968 4.340 -0.000 0.000 0.310 57 R C -0.250 176.134 176.300 0.139 0.000 0.968 57 R CA -0.630 55.520 56.100 0.085 0.000 0.867 57 R CB 0.660 30.974 30.300 0.023 0.000 1.124 57 R HN 0.716 nan 8.270 nan 0.000 0.450 58 H N -0.729 118.332 119.070 -0.015 0.000 2.959 58 H HA 0.764 5.320 4.556 0.000 0.000 0.296 58 H C -0.985 174.341 175.328 -0.005 0.000 1.421 58 H CA -1.203 54.841 56.048 -0.007 0.000 1.206 58 H CB 1.188 30.948 29.762 -0.003 0.000 1.891 58 H HN 0.730 nan 8.280 nan 0.000 0.573 59 G N -0.940 107.832 108.800 -0.047 0.000 2.685 59 G HA2 0.208 4.168 3.960 -0.000 0.000 0.298 59 G HA3 0.208 4.168 3.960 -0.000 0.000 0.298 59 G C -0.280 174.614 174.900 -0.011 0.000 1.277 59 G CA -0.627 44.409 45.100 -0.107 0.000 0.986 59 G HN 0.611 nan 8.290 nan 0.000 0.487 60 D N 0.121 120.506 120.400 -0.024 0.000 2.358 60 D HA 0.090 4.730 4.640 -0.000 0.000 0.241 60 D C 1.691 178.027 176.300 0.061 0.000 1.094 60 D CA 0.845 54.864 54.000 0.032 0.000 0.907 60 D CB 0.677 41.478 40.800 0.003 0.000 0.893 60 D HN 0.353 nan 8.370 nan 0.000 0.528 61 A N 0.190 123.053 122.820 0.071 0.000 1.997 61 A HA 0.055 4.375 4.320 -0.000 0.000 0.198 61 A C 1.251 178.884 177.584 0.081 0.000 1.449 61 A CA 0.065 52.139 52.037 0.062 0.000 0.908 61 A CB -0.308 18.716 19.000 0.041 0.000 0.984 61 A HN 0.236 nan 8.150 nan 0.000 0.487 62 T N 2.017 116.635 114.554 0.106 0.000 2.933 62 T HA 0.351 4.701 4.350 -0.000 0.000 0.306 62 T C -0.200 174.554 174.700 0.091 0.000 1.045 62 T CA 0.238 62.398 62.100 0.101 0.000 1.143 62 T CB 0.275 69.218 68.868 0.125 0.000 1.003 62 T HN 0.485 nan 8.240 nan 0.000 0.540 63 D N 1.799 122.242 120.400 0.070 0.000 2.487 63 D HA 0.291 4.931 4.640 -0.000 0.000 0.262 63 D C 1.369 177.707 176.300 0.064 0.000 1.130 63 D CA -1.251 52.794 54.000 0.074 0.000 1.038 63 D CB 0.321 41.172 40.800 0.085 0.000 1.142 63 D HN 0.248 nan 8.370 nan 0.000 0.575 64 V N 0.012 119.981 119.914 0.091 0.000 2.282 64 V HA -0.283 3.837 4.120 -0.000 0.000 0.249 64 V C 2.674 178.825 176.094 0.094 0.000 1.057 64 V CA 2.442 64.804 62.300 0.103 0.000 1.032 64 V CB -0.801 31.114 31.823 0.154 0.000 0.645 64 V HN 0.648 nan 8.190 nan 0.000 0.447 65 R N 0.114 120.670 120.500 0.093 0.000 2.117 65 R HA -0.192 4.148 4.340 -0.000 0.000 0.243 65 R C 2.299 178.633 176.300 0.058 0.000 1.143 65 R CA 1.888 58.033 56.100 0.076 0.000 0.968 65 R CB -0.716 29.625 30.300 0.069 0.000 0.863 65 R HN 0.583 nan 8.270 nan 0.000 0.444 66 G N 1.234 110.065 108.800 0.051 0.000 2.404 66 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.215 66 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.215 66 G C 1.394 176.312 174.900 0.030 0.000 1.174 66 G CA 0.537 45.660 45.100 0.038 0.000 0.780 66 G HN 0.178 nan 8.290 nan 0.000 0.537 67 I N 1.177 121.763 120.570 0.027 0.000 2.226 67 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 67 I C 2.804 178.952 176.117 0.051 0.000 1.100 67 I CA 0.833 62.147 61.300 0.023 0.000 1.374 67 I CB -1.013 36.990 38.000 0.006 0.000 1.057 67 I HN 0.198 nan 8.210 nan 0.000 0.413 68 I N 0.211 120.823 120.570 0.070 0.000 2.142 68 I HA -0.336 3.834 4.170 -0.000 0.000 0.240 68 I C 2.682 178.802 176.117 0.005 0.000 1.078 68 I CA 1.280 62.621 61.300 0.069 0.000 1.343 68 I CB -0.450 37.612 38.000 0.104 0.000 1.046 68 I HN 0.206 nan 8.210 nan 0.000 0.405 69 Q N 1.312 121.116 119.800 0.006 0.000 2.112 69 Q HA -0.284 4.056 4.340 -0.000 0.000 0.206 69 Q C 2.059 178.037 176.000 -0.037 0.000 0.987 69 Q CA 2.004 57.796 55.803 -0.019 0.000 0.858 69 Q CB -0.139 28.598 28.738 -0.001 0.000 0.905 69 Q HN 0.143 nan 8.270 nan 0.000 0.420 70 K N -0.297 120.091 120.400 -0.020 0.000 2.103 70 K HA 0.036 4.356 4.320 -0.000 0.000 0.204 70 K C 1.756 178.327 176.600 -0.048 0.000 1.052 70 K CA 1.176 57.444 56.287 -0.032 0.000 0.945 70 K CB -0.210 32.283 32.500 -0.011 0.000 0.722 70 K HN 0.332 nan 8.250 nan 0.000 0.443 71 I N 0.486 121.049 120.570 -0.012 0.000 2.353 71 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 71 I C 2.015 178.102 176.117 -0.050 0.000 1.119 71 I CA 1.058 62.368 61.300 0.016 0.000 1.417 71 I CB -0.321 37.759 38.000 0.133 0.000 1.078 71 I HN 0.015 nan 8.210 nan 0.000 0.421 72 V N -1.961 117.879 119.914 -0.124 0.000 2.548 72 V HA -0.147 3.973 4.120 -0.000 0.000 0.249 72 V C 1.846 177.819 176.094 -0.201 0.000 1.055 72 V CA 1.660 63.814 62.300 -0.243 0.000 1.065 72 V CB -0.686 30.901 31.823 -0.393 0.000 0.681 72 V HN 0.215 nan 8.190 nan 0.000 0.462 73 D N 0.117 120.425 120.400 -0.153 0.000 2.144 73 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 73 D C 1.956 178.144 176.300 -0.187 0.000 0.978 73 D CA 1.592 55.510 54.000 -0.136 0.000 0.833 73 D CB -0.488 40.254 40.800 -0.097 0.000 0.961 73 D HN 0.540 nan 8.370 nan 0.000 0.470 74 C N 0.121 119.267 119.300 -0.257 0.000 2.466 74 C HA -0.046 4.414 4.460 -0.000 0.000 0.283 74 C C 1.399 176.016 174.990 -0.621 0.000 1.472 74 C CA 0.324 59.103 59.018 -0.398 0.000 1.765 74 C CB -1.169 26.304 27.740 -0.446 0.000 1.724 74 C HN 0.391 nan 8.230 nan 0.000 0.560 75 H N -0.687 118.140 119.070 -0.405 0.000 2.785 75 H HA 0.125 4.681 4.556 -0.000 0.000 0.268 75 H C 0.222 175.392 175.328 -0.262 0.000 1.153 75 H CA -0.066 55.702 56.048 -0.467 0.000 1.111 75 H CB 0.092 29.224 29.762 -1.050 0.000 1.633 75 H HN 0.425 nan 8.280 nan 0.000 0.576 76 K N 1.316 121.645 120.400 -0.118 0.000 3.451 76 K HA -0.129 4.191 4.320 -0.000 0.000 0.273 76 K C -0.491 176.094 176.600 -0.025 0.000 0.944 76 K CA 0.097 56.345 56.287 -0.065 0.000 0.734 76 K CB -1.167 31.305 32.500 -0.046 0.000 1.437 76 K HN 0.022 nan 8.250 nan 0.000 0.454 77 V N 1.409 121.296 119.914 -0.044 0.000 2.498 77 V HA 0.046 4.166 4.120 -0.000 0.000 0.279 77 V C 1.435 177.536 176.094 0.010 0.000 1.048 77 V CA -0.019 62.277 62.300 -0.005 0.000 0.967 77 V CB 1.558 33.328 31.823 -0.089 0.000 0.988 77 V HN 0.360 nan 8.190 nan 0.000 0.473 78 K N 2.444 122.876 120.400 0.054 0.000 2.242 78 K HA 0.159 4.479 4.320 -0.000 0.000 0.200 78 K C 0.536 177.190 176.600 0.089 0.000 1.050 78 K CA 0.364 56.688 56.287 0.061 0.000 0.981 78 K CB 0.195 32.738 32.500 0.071 0.000 0.795 78 K HN 0.507 nan 8.250 nan 0.000 0.477 79 N N 2.087 120.870 118.700 0.138 0.000 3.209 79 N HA -0.009 4.731 4.740 -0.000 0.000 0.309 79 N C 0.696 176.356 175.510 0.249 0.000 1.384 79 N CA 0.079 53.241 53.050 0.187 0.000 1.173 79 N CB 1.308 39.944 38.487 0.250 0.000 1.460 79 N HN -0.067 nan 8.380 nan 0.000 0.534 80 V N 1.035 121.039 119.914 0.151 0.000 2.594 80 V HA -0.173 3.947 4.120 -0.000 0.000 0.253 80 V C 1.987 178.209 176.094 0.214 0.000 1.069 80 V CA 1.930 64.307 62.300 0.128 0.000 1.082 80 V CB -0.291 31.542 31.823 0.016 0.000 0.680 80 V HN 0.461 nan 8.190 nan 0.000 0.469 81 A N -1.594 121.315 122.820 0.149 0.000 2.248 81 A HA -0.127 4.193 4.320 -0.000 0.000 0.210 81 A C 1.998 179.664 177.584 0.136 0.000 1.174 81 A CA 1.444 53.539 52.037 0.096 0.000 0.750 81 A CB -0.970 18.049 19.000 0.032 0.000 0.780 81 A HN 0.720 nan 8.150 nan 0.000 0.478 82 C N -2.181 117.232 119.300 0.188 0.000 2.735 82 C HA 0.273 4.733 4.460 -0.000 0.000 0.271 82 C C 0.350 175.314 174.990 -0.042 0.000 1.281 82 C CA -0.786 58.267 59.018 0.057 0.000 1.719 82 C CB -1.418 26.264 27.740 -0.097 0.000 2.024 82 C HN 0.565 nan 8.230 nan 0.000 0.566 83 Y N 1.592 121.913 120.300 0.036 0.000 2.304 83 Y HA 0.529 5.079 4.550 -0.000 0.000 0.328 83 Y C 0.897 176.908 175.900 0.185 0.000 1.123 83 Y CA 0.336 58.450 58.100 0.023 0.000 1.218 83 Y CB 0.330 38.768 38.460 -0.037 0.000 1.207 83 Y HN 0.198 nan 8.280 nan 0.000 0.495 84 G N 2.356 111.360 108.800 0.341 0.000 2.630 84 G HA2 0.586 4.546 3.960 -0.000 0.000 0.296 84 G HA3 0.586 4.546 3.960 -0.000 0.000 0.296 84 G C -2.134 173.077 174.900 0.520 0.000 1.285 84 G CA -0.729 44.657 45.100 0.476 0.000 0.958 84 G HN 0.446 nan 8.290 nan 0.000 0.479 85 L N 1.083 122.584 121.223 0.464 0.000 2.319 85 L HA 0.601 4.941 4.340 -0.000 0.000 0.281 85 L C -0.146 176.754 176.870 0.050 0.000 1.005 85 L CA -0.711 54.291 54.840 0.269 0.000 0.828 85 L CB 1.279 43.489 42.059 0.252 0.000 1.227 85 L HN 0.651 nan 8.230 nan 0.000 0.415 86 R N 4.390 124.701 120.500 -0.315 0.000 2.514 86 R HA 0.618 4.958 4.340 -0.000 0.000 0.301 86 R C -1.561 174.461 176.300 -0.463 0.000 0.962 86 R CA -0.735 54.906 56.100 -0.765 0.000 0.882 86 R CB 1.813 31.159 30.300 -1.591 0.000 1.143 86 R HN 0.501 nan 8.270 nan 0.000 0.452 87 L N 3.277 124.216 121.223 -0.473 0.000 2.346 87 L HA 0.574 4.914 4.340 -0.000 0.000 0.276 87 L C -1.272 175.435 176.870 -0.273 0.000 1.006 87 L CA 0.038 54.568 54.840 -0.516 0.000 0.817 87 L CB 1.949 43.506 42.059 -0.837 0.000 1.272 87 L HN 0.829 nan 8.230 nan 0.000 0.421 88 S N 2.269 117.894 115.700 -0.126 0.000 2.618 88 S HA 0.487 4.957 4.470 -0.000 0.000 0.277 88 S C -0.946 173.651 174.600 -0.004 0.000 1.138 88 S CA -0.795 57.401 58.200 -0.007 0.000 0.844 88 S CB 1.106 64.245 63.200 -0.102 0.000 1.127 88 S HN 0.819 nan 8.310 nan 0.000 0.474 89 H N 0.526 119.421 119.070 -0.292 0.000 2.502 89 H HA 0.373 4.929 4.556 -0.000 0.000 0.327 89 H C 0.228 175.333 175.328 -0.372 0.000 1.099 89 H CA -0.789 54.887 56.048 -0.619 0.000 1.323 89 H CB 0.954 30.277 29.762 -0.731 0.000 1.450 89 H HN 0.484 nan 8.280 nan 0.000 0.502 90 L N 2.993 123.855 121.223 -0.601 0.000 2.109 90 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 90 L C 1.763 178.347 176.870 -0.477 0.000 1.086 90 L CA 1.541 56.111 54.840 -0.450 0.000 0.760 90 L CB -0.210 41.632 42.059 -0.362 0.000 0.910 90 L HN 0.686 nan 8.230 nan 0.000 0.437 91 Q N -0.912 118.420 119.800 -0.780 0.000 2.399 91 Q HA 0.263 4.603 4.340 -0.000 0.000 0.307 91 Q C -0.216 175.609 176.000 -0.292 0.000 0.933 91 Q CA -0.091 55.423 55.803 -0.482 0.000 0.995 91 Q CB 0.383 28.873 28.738 -0.412 0.000 1.191 91 Q HN 0.275 nan 8.270 nan 0.000 0.426 92 S N -0.309 115.259 115.700 -0.220 0.000 2.597 92 S HA 0.173 4.643 4.470 -0.000 0.000 0.274 92 S C -1.282 173.287 174.600 -0.053 0.000 1.132 92 S CA -0.619 57.556 58.200 -0.041 0.000 0.835 92 S CB 1.239 64.518 63.200 0.133 0.000 1.092 92 S HN 0.143 nan 8.310 nan 0.000 0.457 93 E N 2.206 122.395 120.200 -0.018 0.000 2.542 93 E HA 0.204 4.554 4.350 -0.000 0.000 0.224 93 E C -0.435 176.168 176.600 0.005 0.000 1.110 93 E CA -0.093 56.295 56.400 -0.020 0.000 1.350 93 E CB 0.294 29.983 29.700 -0.017 0.000 1.302 93 E HN 0.693 nan 8.360 nan 0.000 0.435 94 E N -0.584 119.629 120.200 0.021 0.000 2.183 94 E HA 0.507 4.857 4.350 -0.000 0.000 0.271 94 E C 0.012 176.639 176.600 0.044 0.000 0.919 94 E CA -1.010 55.413 56.400 0.038 0.000 0.781 94 E CB 2.150 31.902 29.700 0.086 0.000 1.140 94 E HN -0.072 nan 8.360 nan 0.000 0.402 95 V N 0.259 120.162 119.914 -0.019 0.000 3.046 95 V HA 0.637 4.757 4.120 -0.000 0.000 0.316 95 V C -1.261 174.741 176.094 -0.154 0.000 1.104 95 V CA -0.857 61.413 62.300 -0.049 0.000 1.006 95 V CB 1.634 33.387 31.823 -0.116 0.000 1.058 95 V HN 0.820 nan 8.190 nan 0.000 0.440 96 H N 1.068 120.046 119.070 -0.153 0.000 3.108 96 H HA 0.443 4.999 4.556 0.000 0.000 0.329 96 H C -1.726 173.534 175.328 -0.114 0.000 0.978 96 H CA -0.198 55.815 56.048 -0.058 0.000 1.413 96 H CB 1.107 30.814 29.762 -0.091 0.000 1.670 96 H HN 0.843 nan 8.280 nan 0.000 0.512 97 W N 5.427 126.792 121.300 0.109 0.000 2.507 97 W HA 0.241 4.901 4.660 0.000 0.000 0.334 97 W C -0.179 176.422 176.519 0.136 0.000 1.165 97 W CA -0.562 56.844 57.345 0.102 0.000 1.460 97 W CB 0.358 29.874 29.460 0.093 0.000 1.404 97 W HN 0.405 nan 8.180 nan 0.000 0.435 98 L N 5.092 126.482 121.223 0.279 0.000 2.534 98 L HA -0.002 4.338 4.340 -0.000 0.000 0.271 98 L C 1.264 178.320 176.870 0.309 0.000 1.178 98 L CA -0.109 54.893 54.840 0.270 0.000 0.907 98 L CB -0.186 41.993 42.059 0.199 0.000 1.164 98 L HN 0.374 nan 8.230 nan 0.000 0.482 99 H N 2.877 122.080 119.070 0.222 0.000 2.690 99 H HA 0.030 4.586 4.556 -0.000 0.000 0.365 99 H C 0.680 176.104 175.328 0.159 0.000 1.142 99 H CA -0.257 55.903 56.048 0.187 0.000 1.417 99 H CB 1.461 31.318 29.762 0.158 0.000 1.446 99 H HN 0.488 nan 8.280 nan 0.000 0.599 100 L N 2.345 123.574 121.223 0.010 0.000 2.131 100 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 100 L C 1.882 178.907 176.870 0.258 0.000 1.092 100 L CA 1.501 56.417 54.840 0.127 0.000 0.759 100 L CB -0.308 41.747 42.059 -0.006 0.000 0.903 100 L HN 0.646 nan 8.230 nan 0.000 0.435 101 D N -1.440 119.240 120.400 0.466 0.000 2.347 101 D HA 0.026 4.666 4.640 -0.000 0.000 0.213 101 D C 0.982 177.377 176.300 0.159 0.000 0.985 101 D CA 0.301 54.442 54.000 0.235 0.000 0.879 101 D CB 0.110 40.998 40.800 0.147 0.000 0.919 101 D HN 0.278 nan 8.370 nan 0.000 0.526 102 M N 0.692 120.410 119.600 0.197 0.000 2.243 102 M HA 0.233 4.713 4.480 -0.000 0.000 0.341 102 M C 0.979 177.352 176.300 0.121 0.000 1.130 102 M CA -0.088 55.299 55.300 0.144 0.000 1.162 102 M CB 1.225 33.931 32.600 0.176 0.000 1.497 102 M HN -0.148 nan 8.290 nan 0.000 0.456 103 G N 1.567 110.424 108.800 0.094 0.000 2.403 103 G HA2 0.368 4.328 3.960 -0.000 0.000 0.259 103 G HA3 0.368 4.328 3.960 -0.000 0.000 0.259 103 G C 0.770 175.727 174.900 0.095 0.000 1.244 103 G CA -0.824 44.329 45.100 0.088 0.000 0.849 103 G HN 0.663 nan 8.290 nan 0.000 0.532 104 V N 2.602 122.565 119.914 0.080 0.000 2.233 104 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 104 V C 3.024 179.185 176.094 0.112 0.000 1.050 104 V CA 2.550 64.871 62.300 0.034 0.000 1.010 104 V CB -0.868 30.831 31.823 -0.208 0.000 0.637 104 V HN 0.705 nan 8.190 nan 0.000 0.444 105 S N 0.458 116.271 115.700 0.190 0.000 2.359 105 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 105 S C 1.893 176.554 174.600 0.101 0.000 1.035 105 S CA 1.680 59.987 58.200 0.178 0.000 1.018 105 S CB -0.612 62.670 63.200 0.137 0.000 0.876 105 S HN 0.628 nan 8.310 nan 0.000 0.448 106 N N 1.254 119.999 118.700 0.076 0.000 2.061 106 N HA -0.112 4.628 4.740 -0.000 0.000 0.193 106 N C 1.779 177.303 175.510 0.024 0.000 1.030 106 N CA 1.329 54.403 53.050 0.038 0.000 0.856 106 N CB -0.712 37.795 38.487 0.034 0.000 1.023 106 N HN 0.246 nan 8.380 nan 0.000 0.424 107 V N 1.873 121.830 119.914 0.072 0.000 2.427 107 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 107 V C 2.362 178.543 176.094 0.144 0.000 1.051 107 V CA 1.332 63.696 62.300 0.106 0.000 1.048 107 V CB -0.406 31.545 31.823 0.213 0.000 0.666 107 V HN 0.285 nan 8.190 nan 0.000 0.456 108 R N 0.039 120.627 120.500 0.146 0.000 2.096 108 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 108 R C 2.267 178.607 176.300 0.066 0.000 1.127 108 R CA 1.641 57.828 56.100 0.145 0.000 0.968 108 R CB -0.278 30.100 30.300 0.131 0.000 0.861 108 R HN 0.638 nan 8.270 nan 0.000 0.440 109 E N 0.812 121.025 120.200 0.022 0.000 2.046 109 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 109 E C 1.947 178.491 176.600 -0.093 0.000 0.982 109 E CA 0.787 57.179 56.400 -0.013 0.000 0.800 109 E CB -0.054 29.639 29.700 -0.013 0.000 0.756 109 E HN 0.201 nan 8.360 nan 0.000 0.449 110 K N 0.301 120.581 120.400 -0.201 0.000 2.127 110 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 110 K C 1.479 177.723 176.600 -0.592 0.000 1.047 110 K CA 1.558 57.587 56.287 -0.431 0.000 0.927 110 K CB -0.057 32.058 32.500 -0.641 0.000 0.716 110 K HN 0.044 nan 8.250 nan 0.000 0.450 111 F N -0.046 119.742 119.950 -0.270 0.000 2.622 111 F HA 0.156 4.683 4.527 -0.000 0.000 0.288 111 F C 2.043 177.752 175.800 -0.151 0.000 1.120 111 F CA 0.123 57.853 58.000 -0.450 0.000 1.423 111 F CB -0.051 38.196 39.000 -1.256 0.000 1.127 111 F HN -0.035 nan 8.300 nan 0.000 0.588 112 E N 0.379 120.618 120.200 0.064 0.000 2.204 112 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 112 E C 0.986 177.681 176.600 0.159 0.000 0.989 112 E CA 0.813 57.310 56.400 0.162 0.000 0.824 112 E CB -0.228 29.540 29.700 0.113 0.000 0.756 112 E HN 0.136 nan 8.360 nan 0.000 0.477 113 L N -0.795 120.479 121.223 0.085 0.000 2.968 113 L HA 0.332 4.672 4.340 -0.000 0.000 0.235 113 L C 0.657 177.579 176.870 0.086 0.000 1.323 113 L CA 0.230 55.107 54.840 0.061 0.000 1.159 113 L CB 0.223 42.286 42.059 0.006 0.000 1.523 113 L HN 0.079 nan 8.230 nan 0.000 0.468 114 A N -2.336 120.603 122.820 0.199 0.000 1.704 114 A HA 0.356 4.676 4.320 -0.000 0.000 0.205 114 A C -0.014 177.711 177.584 0.235 0.000 1.837 114 A CA 0.030 52.227 52.037 0.267 0.000 1.364 114 A CB 0.296 19.561 19.000 0.442 0.000 1.377 114 A HN 0.384 nan 8.150 nan 0.000 0.390 115 H N -1.125 118.174 119.070 0.381 0.000 3.012 115 H HA 0.527 5.083 4.556 -0.000 0.000 0.367 115 H C -3.099 172.451 175.328 0.370 0.000 1.211 115 H CA -1.670 54.570 56.048 0.319 0.000 1.139 115 H CB 1.342 31.205 29.762 0.169 0.000 1.838 115 H HN 0.022 nan 8.280 nan 0.000 0.550 116 P HA -0.009 nan 4.420 nan 0.000 0.266 116 P C -1.817 175.698 177.300 0.359 0.000 1.195 116 P CA -1.050 62.209 63.100 0.265 0.000 0.768 116 P CB 0.532 32.329 31.700 0.162 0.000 0.838 117 P HA -0.156 nan 4.420 nan 0.000 0.229 117 P C 0.286 177.771 177.300 0.307 0.000 1.150 117 P CA 1.340 64.669 63.100 0.381 0.000 0.765 117 P CB 0.118 31.967 31.700 0.249 0.000 0.783 118 E N -0.153 120.171 120.200 0.207 0.000 2.489 118 E HA -0.002 4.348 4.350 -0.000 0.000 0.193 118 E C 1.416 178.055 176.600 0.065 0.000 1.057 118 E CA 0.421 56.898 56.400 0.129 0.000 0.866 118 E CB -0.208 29.541 29.700 0.082 0.000 0.916 118 E HN 0.447 nan 8.360 nan 0.000 0.500 119 E N -0.838 119.386 120.200 0.040 0.000 2.481 119 E HA 0.066 4.416 4.350 -0.000 0.000 0.198 119 E C -0.478 175.926 176.600 -0.326 0.000 1.027 119 E CA -0.156 56.136 56.400 -0.181 0.000 0.900 119 E CB 0.385 29.994 29.700 -0.153 0.000 0.993 119 E HN 0.195 nan 8.360 nan 0.000 0.482 120 W N 1.477 122.846 121.300 0.116 0.000 2.570 120 W HA 0.413 5.073 4.660 -0.000 0.000 0.337 120 W C 0.054 176.620 176.519 0.079 0.000 1.067 120 W CA -0.800 56.574 57.345 0.048 0.000 1.229 120 W CB 1.276 30.769 29.460 0.054 0.000 1.355 120 W HN -0.340 nan 8.180 nan 0.000 0.555 121 K N 2.231 122.760 120.400 0.214 0.000 2.471 121 K HA 0.371 4.691 4.320 -0.000 0.000 0.252 121 K C -1.857 174.812 176.600 0.115 0.000 0.938 121 K CA -0.853 55.543 56.287 0.181 0.000 0.796 121 K CB 1.112 33.548 32.500 -0.105 0.000 1.161 121 K HN 0.446 nan 8.250 nan 0.000 0.425 122 Y N 2.248 122.674 120.300 0.210 0.000 2.353 122 Y HA 0.264 4.814 4.550 -0.000 0.000 0.340 122 Y C -0.194 175.846 175.900 0.234 0.000 0.972 122 Y CA -0.520 57.674 58.100 0.157 0.000 1.157 122 Y CB 1.437 39.981 38.460 0.140 0.000 1.157 122 Y HN 0.439 nan 8.280 nan 0.000 0.495 123 E N 3.687 124.009 120.200 0.204 0.000 2.158 123 E HA 0.328 4.678 4.350 -0.000 0.000 0.271 123 E C -1.035 175.734 176.600 0.282 0.000 0.911 123 E CA -0.810 55.733 56.400 0.238 0.000 0.767 123 E CB 2.157 31.919 29.700 0.104 0.000 1.120 123 E HN 0.501 nan 8.360 nan 0.000 0.405 124 L N 4.375 125.860 121.223 0.437 0.000 2.290 124 L HA 0.392 4.732 4.340 -0.000 0.000 0.284 124 L C -0.440 176.855 176.870 0.707 0.000 1.078 124 L CA 0.137 55.298 54.840 0.536 0.000 0.815 124 L CB 0.200 42.638 42.059 0.632 0.000 1.162 124 L HN 0.541 nan 8.230 nan 0.000 0.435 125 R N 4.367 125.213 120.500 0.577 0.000 2.799 125 R HA 0.555 4.895 4.340 -0.000 0.000 0.270 125 R C -1.175 175.272 176.300 0.246 0.000 1.010 125 R CA -0.940 55.490 56.100 0.551 0.000 0.916 125 R CB 2.334 32.910 30.300 0.459 0.000 1.228 125 R HN 0.523 nan 8.270 nan 0.000 0.469 126 I N 1.667 122.276 120.570 0.065 0.000 2.315 126 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 126 I C 1.182 177.169 176.117 -0.216 0.000 1.006 126 I CA 0.167 61.267 61.300 -0.333 0.000 1.265 126 I CB 1.251 39.011 38.000 -0.400 0.000 1.387 126 I HN 0.604 nan 8.210 nan 0.000 0.475 127 R N 4.761 124.933 120.500 -0.547 0.000 2.470 127 R HA 0.156 4.496 4.340 -0.000 0.000 0.210 127 R C -0.475 175.253 176.300 -0.954 0.000 0.873 127 R CA -0.025 55.588 56.100 -0.812 0.000 1.015 127 R CB 0.567 30.058 30.300 -1.349 0.000 1.348 127 R HN 0.508 nan 8.270 nan 0.000 0.650 128 Y N 2.053 122.075 120.300 -0.464 0.000 2.504 128 Y HA 0.377 4.927 4.550 -0.000 0.000 0.339 128 Y C -0.465 175.135 175.900 -0.500 0.000 0.974 128 Y CA -0.736 56.885 58.100 -0.799 0.000 1.232 128 Y CB 0.853 38.811 38.460 -0.837 0.000 1.108 128 Y HN -0.134 nan 8.280 nan 0.000 0.509 129 L N 6.778 127.855 121.223 -0.242 0.000 2.265 129 L HA 0.380 4.720 4.340 -0.000 0.000 0.288 129 L C -2.028 174.860 176.870 0.029 0.000 1.058 129 L CA -2.135 52.589 54.840 -0.193 0.000 0.809 129 L CB 0.962 42.714 42.059 -0.512 0.000 1.179 129 L HN 0.345 nan 8.230 nan 0.000 0.429 130 P HA 0.025 nan 4.420 nan 0.000 0.271 130 P C 0.201 177.566 177.300 0.108 0.000 1.233 130 P CA -0.460 62.668 63.100 0.047 0.000 0.789 130 P CB 1.196 32.888 31.700 -0.014 0.000 0.951 131 K N 2.151 122.608 120.400 0.095 0.000 2.005 131 K HA -0.183 4.137 4.320 -0.000 0.000 0.229 131 K C 1.423 178.032 176.600 0.014 0.000 1.050 131 K CA 2.490 58.820 56.287 0.072 0.000 0.994 131 K CB -1.430 31.088 32.500 0.030 0.000 0.736 131 K HN 0.722 nan 8.250 nan 0.000 0.448 132 G N -0.106 108.640 108.800 -0.091 0.000 3.964 132 G HA2 0.290 4.250 3.960 -0.000 0.000 0.289 132 G HA3 0.290 4.250 3.960 -0.000 0.000 0.289 132 G C 0.620 175.287 174.900 -0.388 0.000 1.176 132 G CA -0.079 44.868 45.100 -0.256 0.000 1.553 132 G HN 0.362 nan 8.290 nan 0.000 0.588 133 F N 0.308 120.019 119.950 -0.398 0.000 2.087 133 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 133 F C 1.998 177.276 175.800 -0.869 0.000 1.100 133 F CA 0.904 58.400 58.000 -0.840 0.000 1.226 133 F CB -0.554 37.816 39.000 -1.049 0.000 0.983 133 F HN 0.235 nan 8.300 nan 0.000 0.479 134 L N 0.415 121.098 121.223 -0.899 0.000 1.989 134 L HA -0.248 4.092 4.340 -0.000 0.000 0.211 134 L C 2.540 179.291 176.870 -0.199 0.000 1.071 134 L CA 2.083 56.682 54.840 -0.401 0.000 0.749 134 L CB -0.920 40.890 42.059 -0.416 0.000 0.890 134 L HN 0.273 nan 8.230 nan 0.000 0.431 135 N N -0.449 118.102 118.700 -0.249 0.000 2.094 135 N HA -0.251 4.489 4.740 -0.000 0.000 0.191 135 N C 1.866 177.340 175.510 -0.060 0.000 1.023 135 N CA 1.416 54.393 53.050 -0.122 0.000 0.857 135 N CB 0.047 38.452 38.487 -0.135 0.000 1.013 135 N HN 0.181 nan 8.380 nan 0.000 0.426 136 Q N -0.774 118.962 119.800 -0.107 0.000 2.123 136 Q HA 0.124 4.464 4.340 -0.000 0.000 0.199 136 Q C 1.641 177.742 176.000 0.168 0.000 0.966 136 Q CA 1.146 56.943 55.803 -0.009 0.000 0.845 136 Q CB -0.200 28.502 28.738 -0.061 0.000 0.907 136 Q HN 0.501 nan 8.270 nan 0.000 0.439 137 F N -0.490 119.470 119.950 0.016 0.000 2.293 137 F HA -0.191 4.336 4.527 0.000 0.000 0.300 137 F C 1.960 177.801 175.800 0.069 0.000 1.086 137 F CA 0.708 58.735 58.000 0.046 0.000 1.375 137 F CB 0.003 39.036 39.000 0.055 0.000 1.045 137 F HN 0.096 nan 8.300 nan 0.000 0.516 138 T N -0.163 114.535 114.554 0.239 0.000 2.759 138 T HA -0.237 4.113 4.350 -0.000 0.000 0.269 138 T C 1.246 176.021 174.700 0.125 0.000 1.042 138 T CA 1.456 63.651 62.100 0.158 0.000 1.140 138 T CB -0.496 68.432 68.868 0.100 0.000 0.864 138 T HN 0.501 nan 8.240 nan 0.000 0.455 139 E N 1.238 121.509 120.200 0.119 0.000 2.296 139 E HA 0.114 4.464 4.350 -0.000 0.000 0.196 139 E C -0.315 176.349 176.600 0.107 0.000 1.143 139 E CA -0.037 56.419 56.400 0.093 0.000 1.145 139 E CB 0.096 29.839 29.700 0.073 0.000 1.215 139 E HN 0.145 nan 8.360 nan 0.000 0.447 140 D N 0.540 121.018 120.400 0.130 0.000 2.934 140 D HA 0.113 4.753 4.640 -0.000 0.000 0.249 140 D C 0.390 176.758 176.300 0.114 0.000 1.293 140 D CA -0.358 53.713 54.000 0.119 0.000 0.812 140 D CB 0.498 41.383 40.800 0.143 0.000 1.439 140 D HN -0.150 nan 8.370 nan 0.000 0.555 141 K N 1.152 121.614 120.400 0.102 0.000 2.052 141 K HA -0.121 4.199 4.320 -0.000 0.000 0.215 141 K C -0.799 175.875 176.600 0.124 0.000 1.053 141 K CA 2.194 58.542 56.287 0.102 0.000 0.934 141 K CB -0.782 31.765 32.500 0.077 0.000 0.717 141 K HN 0.393 nan 8.250 nan 0.000 0.450 142 P HA -0.126 nan 4.420 nan 0.000 0.216 142 P C 0.907 178.368 177.300 0.268 0.000 1.150 142 P CA 1.567 64.804 63.100 0.229 0.000 0.837 142 P CB -0.016 31.817 31.700 0.221 0.000 0.786 143 T N 0.344 114.985 114.554 0.146 0.000 2.857 143 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 143 T C 1.824 176.458 174.700 -0.110 0.000 1.048 143 T CA 0.702 62.781 62.100 -0.035 0.000 1.139 143 T CB -0.794 67.919 68.868 -0.258 0.000 0.874 143 T HN -0.021 nan 8.240 nan 0.000 0.455 144 L N 2.136 123.374 121.223 0.025 0.000 2.012 144 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 144 L C 2.046 179.097 176.870 0.301 0.000 1.073 144 L CA 1.742 56.712 54.840 0.216 0.000 0.748 144 L CB -0.797 41.413 42.059 0.252 0.000 0.891 144 L HN 0.164 nan 8.230 nan 0.000 0.431 145 N N -0.991 117.840 118.700 0.218 0.000 2.166 145 N HA -0.236 4.504 4.740 -0.000 0.000 0.186 145 N C 1.955 177.605 175.510 0.233 0.000 1.019 145 N CA 1.752 54.926 53.050 0.207 0.000 0.856 145 N CB -0.336 38.227 38.487 0.127 0.000 0.993 145 N HN 0.453 nan 8.380 nan 0.000 0.426 146 F N 0.845 120.800 119.950 0.008 0.000 2.075 146 F HA -0.171 4.356 4.527 0.000 0.000 0.297 146 F C 2.298 178.102 175.800 0.007 0.000 1.113 146 F CA 1.193 59.132 58.000 -0.101 0.000 1.218 146 F CB -0.446 38.345 39.000 -0.349 0.000 0.984 146 F HN -0.079 nan 8.300 nan 0.000 0.472 147 F N -0.631 119.454 119.950 0.225 0.000 2.095 147 F HA -0.308 4.219 4.527 0.000 0.000 0.298 147 F C 2.415 178.341 175.800 0.211 0.000 1.104 147 F CA 1.702 59.807 58.000 0.175 0.000 1.232 147 F CB -0.646 38.466 39.000 0.186 0.000 0.987 147 F HN 0.166 nan 8.300 nan 0.000 0.475 148 Y N 1.281 121.691 120.300 0.183 0.000 2.097 148 Y HA -0.318 4.232 4.550 -0.000 0.000 0.282 148 Y C 2.532 178.253 175.900 -0.299 0.000 1.152 148 Y CA 2.030 60.045 58.100 -0.142 0.000 1.136 148 Y CB -0.879 37.470 38.460 -0.184 0.000 0.975 148 Y HN 0.087 nan 8.280 nan 0.000 0.498 149 Q N 0.549 120.181 119.800 -0.280 0.000 2.002 149 Q HA -0.314 4.026 4.340 -0.000 0.000 0.204 149 Q C 2.369 178.133 176.000 -0.393 0.000 0.988 149 Q CA 2.238 57.875 55.803 -0.277 0.000 0.843 149 Q CB -0.887 27.929 28.738 0.130 0.000 0.908 149 Q HN 0.741 nan 8.270 nan 0.000 0.420 150 Q N 0.191 119.618 119.800 -0.621 0.000 2.077 150 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 150 Q C 2.075 177.745 176.000 -0.550 0.000 0.989 150 Q CA 2.077 57.284 55.803 -0.993 0.000 0.853 150 Q CB 0.058 28.289 28.738 -0.845 0.000 0.907 150 Q HN 0.217 nan 8.270 nan 0.000 0.418 151 V N 1.019 120.615 119.914 -0.531 0.000 2.358 151 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 151 V C 2.396 178.370 176.094 -0.199 0.000 1.047 151 V CA 2.071 64.145 62.300 -0.377 0.000 1.035 151 V CB -0.630 30.846 31.823 -0.579 0.000 0.658 151 V HN 0.374 nan 8.190 nan 0.000 0.452 152 K N 0.392 120.540 120.400 -0.420 0.000 2.097 152 K HA -0.252 4.068 4.320 -0.000 0.000 0.206 152 K C 2.089 178.628 176.600 -0.102 0.000 1.049 152 K CA 1.840 57.947 56.287 -0.300 0.000 0.933 152 K CB -0.193 31.801 32.500 -0.843 0.000 0.717 152 K HN 0.456 nan 8.250 nan 0.000 0.442 153 N N 1.363 119.959 118.700 -0.175 0.000 2.120 153 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 153 N C 1.238 176.703 175.510 -0.075 0.000 1.024 153 N CA 1.791 54.781 53.050 -0.100 0.000 0.852 153 N CB -0.158 38.316 38.487 -0.021 0.000 1.003 153 N HN 0.169 nan 8.380 nan 0.000 0.424 154 D N -0.900 119.470 120.400 -0.051 0.000 2.117 154 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 154 D C 1.661 177.921 176.300 -0.066 0.000 0.982 154 D CA 0.815 54.812 54.000 -0.004 0.000 0.828 154 D CB -0.560 40.317 40.800 0.129 0.000 0.967 154 D HN 0.400 nan 8.370 nan 0.000 0.464 155 Y N 1.413 121.619 120.300 -0.158 0.000 2.070 155 Y HA -0.265 4.285 4.550 -0.000 0.000 0.280 155 Y C 2.214 177.996 175.900 -0.196 0.000 1.148 155 Y CA 1.655 59.593 58.100 -0.270 0.000 1.125 155 Y CB -0.398 38.005 38.460 -0.095 0.000 0.975 155 Y HN -0.187 nan 8.280 nan 0.000 0.492 156 M N -0.393 119.016 119.600 -0.318 0.000 2.073 156 M HA -0.221 4.259 4.480 -0.000 0.000 0.258 156 M C 2.229 178.335 176.300 -0.323 0.000 1.070 156 M CA 1.520 56.580 55.300 -0.401 0.000 1.103 156 M CB -1.462 31.029 32.600 -0.182 0.000 1.321 156 M HN 0.416 nan 8.290 nan 0.000 0.405 157 L N -0.161 120.930 121.223 -0.221 0.000 2.127 157 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 157 L C 1.336 178.096 176.870 -0.183 0.000 1.089 157 L CA 1.903 56.637 54.840 -0.177 0.000 0.757 157 L CB -0.427 41.556 42.059 -0.128 0.000 0.899 157 L HN 0.416 nan 8.230 nan 0.000 0.434 158 E N -2.799 117.265 120.200 -0.227 0.000 2.801 158 E HA 0.160 4.510 4.350 -0.000 0.000 0.212 158 E C 0.818 177.264 176.600 -0.257 0.000 0.963 158 E CA -0.051 56.229 56.400 -0.200 0.000 1.247 158 E CB 0.788 30.409 29.700 -0.131 0.000 1.076 158 E HN 0.145 nan 8.360 nan 0.000 0.504 159 I N -0.329 120.011 120.570 -0.384 0.000 4.228 159 I HA 0.187 4.357 4.170 -0.000 0.000 0.298 159 I C 2.284 178.184 176.117 -0.363 0.000 1.206 159 I CA 0.632 61.715 61.300 -0.362 0.000 1.322 159 I CB -0.976 36.748 38.000 -0.460 0.000 1.411 159 I HN 0.048 nan 8.210 nan 0.000 0.454 160 A N 1.322 123.695 122.820 -0.745 0.000 1.903 160 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 160 A C 1.939 179.394 177.584 -0.215 0.000 1.191 160 A CA 2.427 54.079 52.037 -0.642 0.000 0.638 160 A CB -0.770 17.725 19.000 -0.842 0.000 0.823 160 A HN 0.406 nan 8.150 nan 0.000 0.451 161 D N -0.743 119.541 120.400 -0.193 0.000 2.178 161 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 161 D C 1.635 177.902 176.300 -0.055 0.000 0.980 161 D CA 1.408 55.350 54.000 -0.095 0.000 0.842 161 D CB -0.125 40.618 40.800 -0.095 0.000 0.948 161 D HN 0.710 nan 8.370 nan 0.000 0.472 162 Q N -0.015 119.748 119.800 -0.063 0.000 2.247 162 Q HA 0.162 4.502 4.340 -0.000 0.000 0.204 162 Q C 0.419 176.421 176.000 0.002 0.000 0.872 162 Q CA -0.252 55.535 55.803 -0.027 0.000 0.951 162 Q CB 1.739 30.458 28.738 -0.032 0.000 1.099 162 Q HN -0.007 nan 8.270 nan 0.000 0.501 163 V N 0.862 120.786 119.914 0.018 0.000 3.134 163 V HA 0.095 4.215 4.120 -0.000 0.000 0.313 163 V C -0.522 175.611 176.094 0.065 0.000 1.069 163 V CA -0.479 61.859 62.300 0.063 0.000 1.048 163 V CB 1.682 33.584 31.823 0.131 0.000 1.119 163 V HN 0.192 nan 8.190 nan 0.000 0.461 164 D N 1.538 121.981 120.400 0.072 0.000 2.362 164 D HA 0.128 4.768 4.640 -0.000 0.000 0.242 164 D C 0.844 177.192 176.300 0.081 0.000 1.132 164 D CA 0.334 54.373 54.000 0.065 0.000 0.907 164 D CB 0.568 41.404 40.800 0.059 0.000 1.195 164 D HN 0.621 nan 8.370 nan 0.000 0.429 165 Q N 1.100 120.941 119.800 0.069 0.000 2.045 165 Q HA -0.309 4.031 4.340 -0.000 0.000 0.206 165 Q C 1.688 177.749 176.000 0.102 0.000 0.991 165 Q CA 1.619 57.469 55.803 0.078 0.000 0.851 165 Q CB 0.069 28.838 28.738 0.053 0.000 0.911 165 Q HN 0.654 nan 8.270 nan 0.000 0.418 166 E N -0.385 119.868 120.200 0.089 0.000 2.110 166 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 166 E C 1.927 178.606 176.600 0.131 0.000 0.988 166 E CA 1.110 57.572 56.400 0.103 0.000 0.804 166 E CB 0.030 29.778 29.700 0.079 0.000 0.745 166 E HN 0.414 nan 8.360 nan 0.000 0.458 167 I N 1.096 121.735 120.570 0.115 0.000 2.202 167 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 167 I C 2.593 178.801 176.117 0.152 0.000 1.091 167 I CA 1.243 62.605 61.300 0.104 0.000 1.368 167 I CB -1.646 36.405 38.000 0.085 0.000 1.058 167 I HN 0.147 nan 8.210 nan 0.000 0.410 168 A N 1.364 124.311 122.820 0.211 0.000 1.865 168 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 168 A C 2.434 180.264 177.584 0.409 0.000 1.191 168 A CA 1.571 53.797 52.037 0.316 0.000 0.623 168 A CB -1.029 18.137 19.000 0.277 0.000 0.826 168 A HN 0.383 nan 8.150 nan 0.000 0.444 169 L N -0.716 120.723 121.223 0.361 0.000 2.012 169 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 169 L C 2.694 179.842 176.870 0.464 0.000 1.073 169 L CA 2.067 57.170 54.840 0.440 0.000 0.748 169 L CB -0.495 41.713 42.059 0.249 0.000 0.891 169 L HN 0.390 nan 8.230 nan 0.000 0.431 170 K N -0.008 120.599 120.400 0.344 0.000 2.032 170 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 170 K C 2.092 178.790 176.600 0.163 0.000 1.048 170 K CA 1.275 57.784 56.287 0.371 0.000 0.927 170 K CB -0.298 32.394 32.500 0.319 0.000 0.712 170 K HN 0.246 nan 8.250 nan 0.000 0.441 171 L N 0.149 121.421 121.223 0.082 0.000 2.046 171 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 171 L C 2.594 179.579 176.870 0.191 0.000 1.077 171 L CA 1.410 56.266 54.840 0.028 0.000 0.747 171 L CB -0.998 40.932 42.059 -0.215 0.000 0.896 171 L HN 0.376 nan 8.230 nan 0.000 0.432 172 G N -0.513 108.379 108.800 0.152 0.000 2.433 172 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 172 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 172 G C 1.609 176.481 174.900 -0.046 0.000 1.186 172 G CA 0.981 45.935 45.100 -0.244 0.000 0.779 172 G HN 0.414 nan 8.290 nan 0.000 0.543 173 C N 0.299 119.779 119.300 0.300 0.000 2.411 173 C HA 0.065 4.524 4.460 -0.000 0.000 0.279 173 C C 2.913 178.048 174.990 0.241 0.000 1.288 173 C CA 0.460 59.728 59.018 0.417 0.000 1.764 173 C CB -1.135 26.973 27.740 0.614 0.000 1.974 173 C HN 0.415 nan 8.230 nan 0.000 0.498 174 L N 0.411 121.674 121.223 0.068 0.000 2.056 174 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 174 L C 2.867 179.743 176.870 0.011 0.000 1.078 174 L CA 1.263 56.059 54.840 -0.073 0.000 0.749 174 L CB -0.633 41.328 42.059 -0.162 0.000 0.901 174 L HN 0.239 nan 8.230 nan 0.000 0.433 175 E N 0.622 120.875 120.200 0.089 0.000 2.077 175 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 175 E C 2.200 178.850 176.600 0.082 0.000 0.989 175 E CA 1.302 57.771 56.400 0.115 0.000 0.800 175 E CB -0.097 29.749 29.700 0.244 0.000 0.746 175 E HN 0.474 nan 8.360 nan 0.000 0.452 176 I N 0.267 120.841 120.570 0.005 0.000 2.315 176 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 176 I C 2.544 178.799 176.117 0.231 0.000 1.117 176 I CA 0.904 62.178 61.300 -0.043 0.000 1.404 176 I CB -0.186 37.715 38.000 -0.164 0.000 1.071 176 I HN -0.007 nan 8.210 nan 0.000 0.419 177 R N 1.246 121.913 120.500 0.277 0.000 2.115 177 R HA -0.112 4.228 4.340 -0.000 0.000 0.230 177 R C 2.313 178.670 176.300 0.096 0.000 1.111 177 R CA 1.397 57.651 56.100 0.258 0.000 0.976 177 R CB -0.421 29.916 30.300 0.062 0.000 0.870 177 R HN 0.222 nan 8.270 nan 0.000 0.445 178 R N -0.661 119.834 120.500 -0.008 0.000 2.055 178 R HA 0.027 4.367 4.340 -0.000 0.000 0.226 178 R C 1.949 178.191 176.300 -0.098 0.000 1.135 178 R CA 1.612 57.659 56.100 -0.088 0.000 0.959 178 R CB -0.279 29.896 30.300 -0.207 0.000 0.854 178 R HN 0.210 nan 8.270 nan 0.000 0.431 179 S N 0.013 115.614 115.700 -0.166 0.000 2.374 179 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 179 S C 0.167 174.492 174.600 -0.458 0.000 1.037 179 S CA 1.221 59.201 58.200 -0.367 0.000 1.024 179 S CB -0.193 62.643 63.200 -0.606 0.000 0.861 179 S HN 0.358 nan 8.310 nan 0.000 0.456 180 Y N 1.050 121.396 120.300 0.078 0.000 2.850 180 Y HA 0.476 5.026 4.550 0.000 0.000 0.360 180 Y C 1.413 177.357 175.900 0.073 0.000 1.174 180 Y CA -1.173 56.968 58.100 0.069 0.000 1.373 180 Y CB -0.413 38.079 38.460 0.053 0.000 1.487 180 Y HN 0.128 nan 8.280 nan 0.000 0.553 181 G N 0.046 108.920 108.800 0.123 0.000 2.509 181 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 181 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 181 G C 1.402 176.363 174.900 0.103 0.000 1.124 181 G CA 0.547 45.704 45.100 0.094 0.000 0.776 181 G HN 0.319 nan 8.290 nan 0.000 0.547 182 E N -0.569 119.702 120.200 0.119 0.000 2.474 182 E HA 0.155 4.505 4.350 -0.000 0.000 0.194 182 E C 1.052 177.713 176.600 0.102 0.000 1.041 182 E CA -0.293 56.165 56.400 0.096 0.000 0.874 182 E CB 0.155 29.906 29.700 0.085 0.000 0.914 182 E HN 0.453 nan 8.360 nan 0.000 0.498 183 M N 1.288 120.970 119.600 0.136 0.000 2.217 183 M HA 0.128 4.608 4.480 -0.000 0.000 0.354 183 M C -0.090 176.284 176.300 0.124 0.000 1.225 183 M CA -0.175 55.193 55.300 0.114 0.000 1.137 183 M CB 0.650 33.321 32.600 0.118 0.000 1.576 183 M HN -0.265 nan 8.290 nan 0.000 0.461 184 R N 2.706 123.261 120.500 0.092 0.000 2.537 184 R HA 0.101 4.441 4.340 -0.000 0.000 0.280 184 R C 1.385 177.777 176.300 0.154 0.000 1.058 184 R CA 0.484 56.644 56.100 0.101 0.000 1.057 184 R CB 0.299 30.639 30.300 0.067 0.000 0.973 184 R HN 1.050 nan 8.270 nan 0.000 0.438 185 G N 2.411 111.320 108.800 0.181 0.000 2.550 185 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.222 185 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.222 185 G C 0.952 176.037 174.900 0.307 0.000 1.113 185 G CA 1.249 46.516 45.100 0.279 0.000 0.748 185 G HN 0.751 nan 8.290 nan 0.000 0.585 186 N N 0.580 119.376 118.700 0.160 0.000 2.230 186 N HA 0.387 5.127 4.740 -0.000 0.000 0.202 186 N C 1.803 177.339 175.510 0.043 0.000 1.119 186 N CA 0.751 53.867 53.050 0.109 0.000 0.851 186 N CB -0.141 38.389 38.487 0.072 0.000 0.990 186 N HN 0.214 nan 8.380 nan 0.000 0.497 187 A N 1.001 123.835 122.820 0.023 0.000 1.978 187 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 187 A C 2.052 179.587 177.584 -0.082 0.000 1.170 187 A CA 0.768 52.786 52.037 -0.031 0.000 0.636 187 A CB -0.627 18.349 19.000 -0.040 0.000 0.810 187 A HN 0.338 nan 8.150 nan 0.000 0.448 188 L N -0.336 120.792 121.223 -0.158 0.000 2.610 188 L HA -0.032 4.308 4.340 -0.000 0.000 0.232 188 L C 1.842 178.675 176.870 -0.062 0.000 1.149 188 L CA 0.199 54.942 54.840 -0.163 0.000 0.872 188 L CB -0.295 41.543 42.059 -0.369 0.000 0.992 188 L HN 0.316 nan 8.230 nan 0.000 0.447 189 E N 0.824 121.001 120.200 -0.039 0.000 2.274 189 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 189 E C 0.474 177.057 176.600 -0.028 0.000 0.996 189 E CA 0.597 56.982 56.400 -0.025 0.000 0.840 189 E CB 0.063 29.761 29.700 -0.004 0.000 0.772 189 E HN 0.431 nan 8.360 nan 0.000 0.491 190 K N 1.180 121.569 120.400 -0.019 0.000 2.298 190 K HA 0.096 4.415 4.320 -0.000 0.000 0.280 190 K C 1.076 177.681 176.600 0.008 0.000 1.032 190 K CA -0.094 56.187 56.287 -0.010 0.000 0.958 190 K CB 1.381 33.875 32.500 -0.010 0.000 0.978 190 K HN -0.167 nan 8.250 nan 0.000 0.472 191 K N 1.752 122.155 120.400 0.004 0.000 2.057 191 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 191 K C 1.824 178.461 176.600 0.062 0.000 1.049 191 K CA 1.966 58.270 56.287 0.029 0.000 0.931 191 K CB 0.010 32.512 32.500 0.004 0.000 0.714 191 K HN 0.702 nan 8.250 nan 0.000 0.440 192 S N 0.794 116.511 115.700 0.028 0.000 2.383 192 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 192 S C 1.693 176.299 174.600 0.011 0.000 1.030 192 S CA 1.409 59.620 58.200 0.018 0.000 1.002 192 S CB -0.504 62.698 63.200 0.003 0.000 0.829 192 S HN 0.325 nan 8.310 nan 0.000 0.467 193 N N 0.770 119.472 118.700 0.004 0.000 2.135 193 N HA -0.021 4.719 4.740 -0.000 0.000 0.186 193 N C 1.504 176.999 175.510 -0.025 0.000 1.027 193 N CA 1.477 54.506 53.050 -0.035 0.000 0.849 193 N CB -0.885 37.565 38.487 -0.061 0.000 1.002 193 N HN 0.598 nan 8.380 nan 0.000 0.425 194 Y N 2.307 122.551 120.300 -0.092 0.000 2.151 194 Y HA -0.193 4.357 4.550 -0.000 0.000 0.284 194 Y C 2.057 177.931 175.900 -0.043 0.000 1.166 194 Y CA 1.731 59.783 58.100 -0.079 0.000 1.163 194 Y CB -0.139 38.281 38.460 -0.067 0.000 0.974 194 Y HN 0.150 nan 8.280 nan 0.000 0.511 195 E N -0.775 119.479 120.200 0.090 0.000 2.160 195 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 195 E C 2.202 178.765 176.600 -0.062 0.000 0.991 195 E CA 1.436 57.852 56.400 0.026 0.000 0.810 195 E CB -0.203 29.534 29.700 0.062 0.000 0.742 195 E HN 0.395 nan 8.360 nan 0.000 0.466 196 V N 1.413 121.282 119.914 -0.075 0.000 2.343 196 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 196 V C 2.239 178.284 176.094 -0.082 0.000 1.051 196 V CA 1.166 63.424 62.300 -0.070 0.000 1.036 196 V CB -0.332 31.444 31.823 -0.079 0.000 0.654 196 V HN 0.284 nan 8.190 nan 0.000 0.451 197 L N 0.646 121.777 121.223 -0.154 0.000 2.072 197 L HA -0.126 4.213 4.340 -0.000 0.000 0.205 197 L C 2.650 179.472 176.870 -0.079 0.000 1.079 197 L CA 2.398 57.184 54.840 -0.089 0.000 0.752 197 L CB -1.407 40.559 42.059 -0.156 0.000 0.906 197 L HN 0.663 nan 8.230 nan 0.000 0.436 198 E N -0.495 119.564 120.200 -0.234 0.000 2.285 198 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 198 E C 1.733 178.309 176.600 -0.039 0.000 0.997 198 E CA 0.820 57.138 56.400 -0.136 0.000 0.845 198 E CB 0.063 29.649 29.700 -0.190 0.000 0.782 198 E HN 0.393 nan 8.360 nan 0.000 0.491 199 K N -0.379 119.999 120.400 -0.037 0.000 2.350 199 K HA 0.084 4.404 4.320 -0.000 0.000 0.196 199 K C 0.944 177.543 176.600 -0.003 0.000 1.084 199 K CA 0.594 56.876 56.287 -0.008 0.000 0.967 199 K CB 0.504 33.004 32.500 -0.001 0.000 0.950 199 K HN 0.008 nan 8.250 nan 0.000 0.512 200 D N 0.303 120.701 120.400 -0.004 0.000 2.369 200 D HA -0.016 4.624 4.640 -0.000 0.000 0.231 200 D C 1.944 178.255 176.300 0.018 0.000 0.967 200 D CA 0.716 54.720 54.000 0.006 0.000 0.905 200 D CB 0.230 41.032 40.800 0.004 0.000 1.044 200 D HN -0.148 nan 8.370 nan 0.000 0.487 201 V N 0.050 119.986 119.914 0.036 0.000 2.331 201 V HA 0.267 4.387 4.120 -0.000 0.000 0.242 201 V C 1.039 177.155 176.094 0.036 0.000 1.034 201 V CA 1.138 63.477 62.300 0.064 0.000 1.027 201 V CB -0.541 31.379 31.823 0.161 0.000 0.667 201 V HN 0.416 nan 8.190 nan 0.000 0.457 202 G N -0.150 108.682 108.800 0.054 0.000 3.445 202 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.686 202 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.686 202 G C -0.115 174.846 174.900 0.101 0.000 1.113 202 G CA -0.236 44.889 45.100 0.041 0.000 0.974 202 G HN 0.209 nan 8.290 nan 0.000 0.492 203 L N 0.933 122.259 121.223 0.171 0.000 2.549 203 L HA -0.044 4.296 4.340 -0.000 0.000 0.230 203 L C 2.851 179.923 176.870 0.336 0.000 1.162 203 L CA 1.163 56.232 54.840 0.382 0.000 0.834 203 L CB -0.213 42.046 42.059 0.333 0.000 0.947 203 L HN 0.569 nan 8.230 nan 0.000 0.452 204 R N 0.386 120.958 120.500 0.119 0.000 2.237 204 R HA -0.069 4.271 4.340 -0.000 0.000 0.219 204 R C 2.201 178.443 176.300 -0.098 0.000 1.080 204 R CA 0.966 57.091 56.100 0.041 0.000 0.995 204 R CB -0.209 30.086 30.300 -0.010 0.000 0.875 204 R HN 0.198 nan 8.270 nan 0.000 0.462 205 R N -1.199 119.142 120.500 -0.266 0.000 2.115 205 R HA -0.090 4.250 4.340 -0.000 0.000 0.230 205 R C 0.806 176.614 176.300 -0.820 0.000 1.111 205 R CA 1.579 57.290 56.100 -0.648 0.000 0.976 205 R CB -0.004 29.659 30.300 -1.061 0.000 0.870 205 R HN 0.294 nan 8.270 nan 0.000 0.445 206 F N -2.417 117.447 119.950 -0.144 0.000 2.740 206 F HA 0.278 4.805 4.527 -0.000 0.000 0.304 206 F C 0.188 175.631 175.800 -0.595 0.000 1.098 206 F CA -0.473 57.269 58.000 -0.430 0.000 1.258 206 F CB 0.406 38.968 39.000 -0.730 0.000 1.061 206 F HN -0.237 nan 8.300 nan 0.000 0.598 207 F N 1.334 121.422 119.950 0.229 0.000 2.577 207 F HA 0.558 5.085 4.527 -0.000 0.000 0.318 207 F C -2.508 173.327 175.800 0.057 0.000 1.065 207 F CA -3.093 55.006 58.000 0.166 0.000 0.929 207 F CB 1.076 40.183 39.000 0.178 0.000 1.237 207 F HN -0.385 nan 8.300 nan 0.000 0.468 208 P HA 0.134 nan 4.420 nan 0.000 0.277 208 P C 0.066 177.408 177.300 0.070 0.000 1.240 208 P CA -0.401 62.733 63.100 0.057 0.000 0.798 208 P CB 1.775 33.466 31.700 -0.015 0.000 0.979 209 K N 2.413 122.825 120.400 0.019 0.000 2.044 209 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 209 K C 2.124 178.735 176.600 0.017 0.000 1.049 209 K CA 2.606 58.903 56.287 0.016 0.000 0.927 209 K CB -1.034 31.460 32.500 -0.010 0.000 0.713 209 K HN 0.528 nan 8.250 nan 0.000 0.443 210 S N 0.464 116.168 115.700 0.007 0.000 2.380 210 S HA -0.232 4.238 4.470 -0.000 0.000 0.229 210 S C 1.942 176.554 174.600 0.021 0.000 1.043 210 S CA 1.506 59.710 58.200 0.008 0.000 1.038 210 S CB -0.780 62.419 63.200 -0.000 0.000 0.872 210 S HN 0.360 nan 8.310 nan 0.000 0.456 211 L N 1.261 122.509 121.223 0.042 0.000 2.093 211 L HA 0.213 4.553 4.340 -0.000 0.000 0.208 211 L C 2.290 179.170 176.870 0.017 0.000 1.085 211 L CA 1.419 56.284 54.840 0.042 0.000 0.755 211 L CB -0.596 41.515 42.059 0.086 0.000 0.904 211 L HN 0.379 nan 8.230 nan 0.000 0.435 212 L N -0.813 120.428 121.223 0.029 0.000 2.109 212 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 212 L C 0.460 177.337 176.870 0.011 0.000 1.086 212 L CA 0.832 55.682 54.840 0.017 0.000 0.760 212 L CB -0.473 41.611 42.059 0.043 0.000 0.910 212 L HN 0.209 nan 8.230 nan 0.000 0.437 213 D N -0.806 119.600 120.400 0.011 0.000 3.179 213 D HA 0.090 4.730 4.640 -0.000 0.000 0.267 213 D C 0.853 177.155 176.300 0.003 0.000 1.348 213 D CA 0.220 54.224 54.000 0.006 0.000 0.897 213 D CB 0.443 41.245 40.800 0.004 0.000 1.062 213 D HN 0.160 nan 8.370 nan 0.000 0.494 214 S N -2.062 113.639 115.700 0.002 0.000 2.760 214 S HA 0.199 4.669 4.470 -0.000 0.000 0.263 214 S C -0.047 174.552 174.600 -0.002 0.000 1.007 214 S CA -0.297 57.904 58.200 0.001 0.000 1.358 214 S CB 0.646 63.849 63.200 0.005 0.000 1.228 214 S HN -0.016 nan 8.310 nan 0.000 0.684 215 V N 1.764 121.675 119.914 -0.004 0.000 2.888 215 V HA 0.468 4.588 4.120 -0.000 0.000 0.309 215 V C -0.836 175.252 176.094 -0.009 0.000 1.114 215 V CA -0.911 61.384 62.300 -0.009 0.000 0.940 215 V CB 2.230 34.044 31.823 -0.016 0.000 1.021 215 V HN 0.243 nan 8.190 nan 0.000 0.426 216 K N 1.586 121.980 120.400 -0.011 0.000 2.326 216 K HA 0.436 4.756 4.320 -0.000 0.000 0.275 216 K C 1.376 177.970 176.600 -0.010 0.000 1.018 216 K CA 0.463 56.745 56.287 -0.009 0.000 0.962 216 K CB 1.307 33.801 32.500 -0.011 0.000 0.953 216 K HN 0.862 nan 8.250 nan 0.000 0.475 217 A N 3.992 126.813 122.820 0.003 0.000 1.909 217 A HA -0.311 4.009 4.320 -0.000 0.000 0.221 217 A C 2.054 179.626 177.584 -0.019 0.000 1.223 217 A CA 2.290 54.337 52.037 0.017 0.000 0.658 217 A CB -0.529 18.491 19.000 0.034 0.000 0.831 217 A HN 0.930 nan 8.150 nan 0.000 0.462 218 K N -1.427 118.951 120.400 -0.036 0.000 2.044 218 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 218 K C 2.082 178.628 176.600 -0.090 0.000 1.049 218 K CA 2.078 58.322 56.287 -0.072 0.000 0.927 218 K CB -0.436 32.032 32.500 -0.052 0.000 0.713 218 K HN 0.544 nan 8.250 nan 0.000 0.443 219 T N 2.151 116.669 114.554 -0.060 0.000 2.708 219 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 219 T C 1.748 176.406 174.700 -0.070 0.000 1.037 219 T CA 1.196 63.261 62.100 -0.058 0.000 1.146 219 T CB -0.300 68.546 68.868 -0.037 0.000 0.865 219 T HN 0.162 nan 8.240 nan 0.000 0.435 220 L N 1.699 122.886 121.223 -0.060 0.000 1.990 220 L HA -0.121 4.219 4.340 -0.000 0.000 0.213 220 L C 2.551 179.366 176.870 -0.092 0.000 1.072 220 L CA 1.909 56.711 54.840 -0.064 0.000 0.755 220 L CB -0.663 41.379 42.059 -0.028 0.000 0.889 220 L HN 0.112 nan 8.230 nan 0.000 0.432 221 R N -0.490 119.907 120.500 -0.172 0.000 2.096 221 R HA -0.222 4.118 4.340 -0.000 0.000 0.240 221 R C 2.370 178.483 176.300 -0.312 0.000 1.139 221 R CA 2.065 57.869 56.100 -0.493 0.000 0.952 221 R CB -0.203 29.592 30.300 -0.843 0.000 0.854 221 R HN 0.386 nan 8.270 nan 0.000 0.436 222 K N 0.138 120.418 120.400 -0.200 0.000 2.147 222 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 222 K C 2.115 178.674 176.600 -0.068 0.000 1.049 222 K CA 1.266 57.479 56.287 -0.123 0.000 0.936 222 K CB -0.056 32.390 32.500 -0.091 0.000 0.722 222 K HN 0.216 nan 8.250 nan 0.000 0.446 223 L N 0.609 121.796 121.223 -0.060 0.000 2.005 223 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 223 L C 2.306 179.189 176.870 0.021 0.000 1.072 223 L CA 1.233 56.061 54.840 -0.021 0.000 0.744 223 L CB -0.399 41.639 42.059 -0.034 0.000 0.895 223 L HN 0.151 nan 8.230 nan 0.000 0.433 224 I N -0.553 120.025 120.570 0.013 0.000 2.142 224 I HA -0.334 3.836 4.170 -0.000 0.000 0.240 224 I C 2.656 178.871 176.117 0.164 0.000 1.078 224 I CA 1.449 62.819 61.300 0.117 0.000 1.343 224 I CB -0.382 37.709 38.000 0.152 0.000 1.046 224 I HN 0.352 nan 8.210 nan 0.000 0.405 225 Q N 0.059 119.898 119.800 0.065 0.000 2.135 225 Q HA -0.291 4.049 4.340 -0.000 0.000 0.204 225 Q C 2.224 178.286 176.000 0.102 0.000 0.981 225 Q CA 1.580 57.420 55.803 0.063 0.000 0.856 225 Q CB -0.168 28.546 28.738 -0.040 0.000 0.902 225 Q HN 0.549 nan 8.270 nan 0.000 0.425 226 Q N -0.269 119.567 119.800 0.061 0.000 2.020 226 Q HA -0.125 4.215 4.340 -0.000 0.000 0.198 226 Q C 1.893 177.925 176.000 0.053 0.000 0.974 226 Q CA 1.641 57.468 55.803 0.041 0.000 0.829 226 Q CB 0.186 28.931 28.738 0.012 0.000 0.894 226 Q HN 0.323 nan 8.270 nan 0.000 0.433 227 T N 0.764 115.372 114.554 0.090 0.000 2.788 227 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 227 T C 1.318 176.072 174.700 0.091 0.000 1.044 227 T CA 1.167 63.318 62.100 0.085 0.000 1.139 227 T CB -0.426 68.558 68.868 0.193 0.000 0.867 227 T HN 0.286 nan 8.240 nan 0.000 0.454 228 F N 2.389 122.393 119.950 0.089 0.000 2.161 228 F HA -0.136 4.391 4.527 0.000 0.000 0.300 228 F C 2.351 178.170 175.800 0.031 0.000 1.089 228 F CA 1.194 59.273 58.000 0.133 0.000 1.282 228 F CB -0.200 38.880 39.000 0.133 0.000 1.010 228 F HN -0.023 nan 8.300 nan 0.000 0.485 229 R N 0.180 120.724 120.500 0.073 0.000 2.119 229 R HA -0.274 4.066 4.340 -0.000 0.000 0.246 229 R C 2.288 178.466 176.300 -0.203 0.000 1.146 229 R CA 2.091 58.172 56.100 -0.031 0.000 0.962 229 R CB -0.887 29.411 30.300 -0.003 0.000 0.863 229 R HN 0.578 nan 8.270 nan 0.000 0.442 230 Q N -0.416 119.155 119.800 -0.382 0.000 2.291 230 Q HA -0.112 4.228 4.340 -0.000 0.000 0.205 230 Q C 1.005 176.676 176.000 -0.548 0.000 0.970 230 Q CA 1.353 56.836 55.803 -0.535 0.000 0.876 230 Q CB 0.019 28.296 28.738 -0.768 0.000 0.935 230 Q HN 0.448 nan 8.270 nan 0.000 0.455 231 F N -0.292 119.527 119.950 -0.218 0.000 2.682 231 F HA 0.472 4.999 4.527 -0.000 0.000 0.308 231 F C 2.107 177.670 175.800 -0.395 0.000 1.093 231 F CA -0.245 57.596 58.000 -0.266 0.000 1.244 231 F CB 0.366 39.207 39.000 -0.266 0.000 1.052 231 F HN 0.082 nan 8.300 nan 0.000 0.573 232 A N 1.624 124.233 122.820 -0.353 0.000 2.032 232 A HA -0.291 4.029 4.320 -0.000 0.000 0.221 232 A C 1.717 179.258 177.584 -0.071 0.000 1.165 232 A CA 2.286 54.136 52.037 -0.312 0.000 0.645 232 A CB -1.157 17.789 19.000 -0.090 0.000 0.807 232 A HN 0.676 nan 8.150 nan 0.000 0.453 233 N N -1.249 117.429 118.700 -0.037 0.000 2.336 233 N HA 0.242 4.982 4.740 -0.000 0.000 0.189 233 N C 0.165 175.684 175.510 0.015 0.000 1.113 233 N CA -0.271 52.783 53.050 0.006 0.000 0.858 233 N CB -0.174 38.318 38.487 0.007 0.000 0.970 233 N HN 0.403 nan 8.380 nan 0.000 0.471 234 L N 1.664 122.894 121.223 0.012 0.000 2.417 234 L HA 0.194 4.534 4.340 -0.000 0.000 0.268 234 L C 0.294 177.169 176.870 0.007 0.000 1.158 234 L CA -0.907 53.943 54.840 0.016 0.000 0.819 234 L CB 0.357 42.428 42.059 0.020 0.000 1.112 234 L HN 0.338 nan 8.230 nan 0.000 0.458 235 N N 1.572 120.275 118.700 0.005 0.000 2.431 235 N HA 0.232 4.972 4.740 -0.000 0.000 0.289 235 N C 0.656 176.151 175.510 -0.024 0.000 1.277 235 N CA -0.583 52.468 53.050 0.003 0.000 0.972 235 N CB 0.416 38.908 38.487 0.008 0.000 1.143 235 N HN 0.322 nan 8.380 nan 0.000 0.578 236 R N -0.742 119.740 120.500 -0.030 0.000 2.073 236 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 236 R C 1.860 178.098 176.300 -0.103 0.000 1.134 236 R CA 1.634 57.690 56.100 -0.074 0.000 0.952 236 R CB -0.409 29.855 30.300 -0.060 0.000 0.850 236 R HN 0.786 nan 8.270 nan 0.000 0.433 237 E N 1.223 121.393 120.200 -0.051 0.000 2.072 237 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 237 E C 1.603 178.189 176.600 -0.024 0.000 0.985 237 E CA 1.183 57.566 56.400 -0.029 0.000 0.801 237 E CB 0.147 29.857 29.700 0.016 0.000 0.750 237 E HN 0.365 nan 8.360 nan 0.000 0.452 238 E N 0.069 120.258 120.200 -0.019 0.000 2.110 238 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 238 E C 2.211 178.785 176.600 -0.044 0.000 0.988 238 E CA 1.301 57.697 56.400 -0.007 0.000 0.804 238 E CB 0.057 29.760 29.700 0.005 0.000 0.745 238 E HN 0.158 nan 8.360 nan 0.000 0.458 239 S N 0.768 116.409 115.700 -0.099 0.000 2.355 239 S HA -0.111 4.359 4.470 -0.000 0.000 0.222 239 S C 2.050 176.523 174.600 -0.212 0.000 1.031 239 S CA 0.725 58.823 58.200 -0.170 0.000 0.993 239 S CB -0.156 62.931 63.200 -0.188 0.000 0.859 239 S HN 0.196 nan 8.310 nan 0.000 0.453 240 I N 1.601 121.993 120.570 -0.297 0.000 2.127 240 I HA -0.216 3.954 4.170 -0.000 0.000 0.241 240 I C 2.132 178.232 176.117 -0.028 0.000 1.075 240 I CA 1.253 62.301 61.300 -0.420 0.000 1.334 240 I CB -0.462 37.293 38.000 -0.408 0.000 1.040 240 I HN 0.234 nan 8.210 nan 0.000 0.405 241 L N 0.312 121.607 121.223 0.121 0.000 2.046 241 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 241 L C 2.566 179.566 176.870 0.217 0.000 1.077 241 L CA 1.231 56.240 54.840 0.282 0.000 0.747 241 L CB -0.596 41.569 42.059 0.176 0.000 0.896 241 L HN 0.154 nan 8.230 nan 0.000 0.432 242 K N 0.232 120.677 120.400 0.075 0.000 2.209 242 K HA -0.205 4.115 4.320 -0.000 0.000 0.204 242 K C 1.877 178.468 176.600 -0.015 0.000 1.048 242 K CA 1.269 57.563 56.287 0.011 0.000 0.940 242 K CB -0.400 32.041 32.500 -0.099 0.000 0.729 242 K HN 0.155 nan 8.250 nan 0.000 0.451 243 F N -0.375 119.464 119.950 -0.184 0.000 2.113 243 F HA -0.091 4.436 4.527 -0.000 0.000 0.297 243 F C 1.535 177.254 175.800 -0.135 0.000 1.103 243 F CA 1.554 59.409 58.000 -0.241 0.000 1.248 243 F CB -0.296 38.520 39.000 -0.306 0.000 0.999 243 F HN 0.012 nan 8.300 nan 0.000 0.475 244 F N 0.751 120.851 119.950 0.249 0.000 2.134 244 F HA -0.193 4.334 4.527 0.000 0.000 0.299 244 F C 2.644 178.542 175.800 0.163 0.000 1.097 244 F CA 1.556 59.691 58.000 0.226 0.000 1.264 244 F CB -0.708 38.485 39.000 0.321 0.000 1.001 244 F HN 0.052 nan 8.300 nan 0.000 0.479 245 E N 0.887 121.264 120.200 0.295 0.000 2.171 245 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 245 E C 2.050 178.708 176.600 0.097 0.000 0.997 245 E CA 1.509 58.010 56.400 0.169 0.000 0.810 245 E CB -0.179 29.591 29.700 0.116 0.000 0.738 245 E HN 0.486 nan 8.360 nan 0.000 0.467 246 I N 0.079 120.660 120.570 0.018 0.000 2.585 246 I HA -0.147 4.023 4.170 -0.000 0.000 0.254 246 I C 2.327 178.412 176.117 -0.053 0.000 1.129 246 I CA 0.032 61.310 61.300 -0.036 0.000 1.455 246 I CB 0.010 37.946 38.000 -0.107 0.000 1.111 246 I HN 0.166 nan 8.210 nan 0.000 0.433 247 L N 0.442 121.598 121.223 -0.112 0.000 2.109 247 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 247 L C 2.545 179.557 176.870 0.237 0.000 1.086 247 L CA 1.702 56.523 54.840 -0.031 0.000 0.760 247 L CB -0.532 41.414 42.059 -0.188 0.000 0.910 247 L HN 0.058 nan 8.230 nan 0.000 0.437 248 S N 0.939 116.832 115.700 0.322 0.000 2.378 248 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 248 S C -0.566 174.059 174.600 0.042 0.000 1.052 248 S CA 1.990 60.279 58.200 0.148 0.000 1.084 248 S CB -1.744 61.529 63.200 0.121 0.000 0.950 248 S HN 0.533 nan 8.310 nan 0.000 0.440 249 P HA 0.039 nan 4.420 nan 0.000 0.234 249 P C 0.839 178.173 177.300 0.057 0.000 1.167 249 P CA 1.036 64.158 63.100 0.036 0.000 0.763 249 P CB -0.208 31.513 31.700 0.035 0.000 0.835 250 V N -6.433 113.543 119.914 0.102 0.000 3.398 250 V HA 0.412 4.532 4.120 -0.000 0.000 0.298 250 V C -0.315 175.924 176.094 0.242 0.000 1.496 250 V CA -0.415 61.965 62.300 0.133 0.000 1.044 250 V CB -0.501 31.393 31.823 0.119 0.000 0.880 250 V HN -0.040 nan 8.190 nan 0.000 0.443 251 Y N 1.363 121.705 120.300 0.069 0.000 2.348 251 Y HA 0.679 5.229 4.550 0.000 0.000 0.321 251 Y C -0.748 175.164 175.900 0.021 0.000 1.163 251 Y CA -1.512 56.651 58.100 0.104 0.000 1.070 251 Y CB 1.624 40.213 38.460 0.215 0.000 1.250 251 Y HN 0.025 nan 8.280 nan 0.000 0.425 252 R N 7.345 127.625 120.500 -0.367 0.000 3.171 252 R HA 0.160 4.500 4.340 -0.000 0.000 0.241 252 R C 0.185 176.085 176.300 -0.666 0.000 1.421 252 R CA -0.303 55.488 56.100 -0.515 0.000 1.444 252 R CB -1.198 28.942 30.300 -0.266 0.000 1.247 252 R HN 0.733 nan 8.270 nan 0.000 0.636 253 F N -0.256 119.340 119.950 -0.591 0.000 2.748 253 F HA 0.063 4.590 4.527 0.000 0.000 0.299 253 F C 1.105 176.809 175.800 -0.160 0.000 1.154 253 F CA -0.205 57.522 58.000 -0.456 0.000 1.446 253 F CB -0.082 38.714 39.000 -0.340 0.000 1.112 253 F HN 0.130 nan 8.300 nan 0.000 0.584 254 D N 1.397 121.566 120.400 -0.384 0.000 2.340 254 D HA -0.004 4.636 4.640 -0.000 0.000 0.220 254 D C 0.275 176.485 176.300 -0.149 0.000 1.039 254 D CA 0.161 54.022 54.000 -0.232 0.000 0.866 254 D CB -0.105 40.584 40.800 -0.186 0.000 0.913 254 D HN 0.609 nan 8.370 nan 0.000 0.523 255 K N -0.702 119.612 120.400 -0.143 0.000 2.533 255 K HA 0.546 4.866 4.320 -0.000 0.000 0.272 255 K C -1.201 175.345 176.600 -0.090 0.000 0.985 255 K CA -0.918 55.316 56.287 -0.088 0.000 0.876 255 K CB 2.163 34.608 32.500 -0.092 0.000 1.452 255 K HN -0.227 nan 8.250 nan 0.000 0.439 256 E N 0.658 120.817 120.200 -0.068 0.000 2.238 256 E HA 0.455 4.805 4.350 -0.000 0.000 0.267 256 E C -1.227 175.231 176.600 -0.236 0.000 0.887 256 E CA -1.091 55.203 56.400 -0.178 0.000 0.769 256 E CB 2.201 31.805 29.700 -0.162 0.000 1.187 256 E HN 0.504 nan 8.360 nan 0.000 0.416 257 C N 2.285 121.339 119.300 -0.411 0.000 2.507 257 C HA 0.606 5.066 4.460 -0.000 0.000 0.319 257 C C -1.012 173.661 174.990 -0.528 0.000 1.208 257 C CA -0.775 58.073 59.018 -0.283 0.000 1.619 257 C CB -0.170 27.492 27.740 -0.130 0.000 2.230 257 C HN 0.600 nan 8.230 nan 0.000 0.492 258 F N 1.681 121.653 119.950 0.037 0.000 2.539 258 F HA 0.431 4.958 4.527 -0.000 0.000 0.318 258 F C 0.370 176.194 175.800 0.040 0.000 1.135 258 F CA -0.744 57.279 58.000 0.039 0.000 0.915 258 F CB 1.211 40.233 39.000 0.036 0.000 1.176 258 F HN 0.325 nan 8.300 nan 0.000 0.440 259 K N 3.323 123.840 120.400 0.194 0.000 2.297 259 K HA 0.603 4.923 4.320 -0.000 0.000 0.286 259 K C -0.425 176.256 176.600 0.136 0.000 1.053 259 K CA -0.225 56.142 56.287 0.132 0.000 0.940 259 K CB 0.939 33.493 32.500 0.090 0.000 1.019 259 K HN 0.911 nan 8.250 nan 0.000 0.475 260 C N -0.728 118.636 119.300 0.106 0.000 3.227 260 C HA 0.852 5.312 4.460 -0.000 0.000 0.370 260 C C -1.347 173.675 174.990 0.053 0.000 2.154 260 C CA -1.151 57.914 59.018 0.079 0.000 1.130 260 C CB 0.737 28.523 27.740 0.078 0.000 2.494 260 C HN 0.784 nan 8.230 nan 0.000 0.413 261 A N 0.041 122.881 122.820 0.034 0.000 2.515 261 A HA 0.854 5.174 4.320 -0.000 0.000 0.298 261 A C -1.791 175.791 177.584 -0.002 0.000 1.059 261 A CA -0.284 51.763 52.037 0.016 0.000 0.698 261 A CB 1.057 20.071 19.000 0.023 0.000 1.289 261 A HN 0.933 nan 8.150 nan 0.000 0.404 262 L N 1.021 122.228 121.223 -0.027 0.000 2.334 262 L HA 0.926 5.266 4.340 -0.000 0.000 0.273 262 L C 0.641 177.498 176.870 -0.022 0.000 1.013 262 L CA 0.636 55.450 54.840 -0.043 0.000 0.816 262 L CB 1.541 43.535 42.059 -0.109 0.000 1.278 262 L HN 1.651 nan 8.230 nan 0.000 0.431 263 G N 0.955 109.748 108.800 -0.011 0.000 2.402 263 G HA2 0.108 4.068 3.960 -0.000 0.000 0.666 263 G HA3 0.108 4.068 3.960 -0.000 0.000 0.666 263 G C -0.139 174.763 174.900 0.003 0.000 1.402 263 G CA -0.219 44.889 45.100 0.012 0.000 0.920 263 G HN 0.464 nan 8.290 nan 0.000 0.651 264 S N -0.519 115.182 115.700 0.002 0.000 2.492 264 S HA 0.235 4.705 4.470 -0.000 0.000 0.218 264 S C 2.003 176.569 174.600 -0.057 0.000 1.016 264 S CA 1.453 59.641 58.200 -0.020 0.000 0.916 264 S CB 0.307 63.499 63.200 -0.013 0.000 0.791 264 S HN 1.614 nan 8.310 nan 0.000 0.513 265 S N -0.801 114.856 115.700 -0.071 0.000 3.472 265 S HA 0.211 4.681 4.470 -0.000 0.000 0.247 265 S C -0.299 174.125 174.600 -0.293 0.000 1.084 265 S CA -0.623 57.444 58.200 -0.222 0.000 0.795 265 S CB -0.492 62.541 63.200 -0.278 0.000 0.892 265 S HN 0.460 nan 8.310 nan 0.000 0.513 266 W N 2.804 124.094 121.300 -0.016 0.000 2.226 266 W HA 0.593 5.253 4.660 -0.000 0.000 0.379 266 W C -0.926 175.579 176.519 -0.023 0.000 0.923 266 W CA -0.911 56.424 57.345 -0.017 0.000 1.524 266 W CB -0.112 29.337 29.460 -0.018 0.000 1.552 266 W HN 0.130 nan 8.180 nan 0.000 0.337 267 I N 4.410 125.064 120.570 0.141 0.000 2.741 267 I HA -0.104 4.066 4.170 -0.000 0.000 0.288 267 I C 0.317 176.492 176.117 0.096 0.000 1.192 267 I CA 0.506 61.857 61.300 0.085 0.000 1.426 267 I CB -0.085 37.941 38.000 0.043 0.000 1.367 267 I HN 0.140 nan 8.210 nan 0.000 0.563 268 I N 5.784 126.383 120.570 0.048 0.000 2.447 268 I HA 0.237 4.407 4.170 -0.000 0.000 0.287 268 I C 0.094 176.212 176.117 0.001 0.000 1.023 268 I CA -0.460 60.853 61.300 0.022 0.000 1.083 268 I CB 1.545 39.535 38.000 -0.017 0.000 1.245 268 I HN 0.418 nan 8.210 nan 0.000 0.434 269 S N 5.342 121.053 115.700 0.018 0.000 2.564 269 S HA 0.621 5.091 4.470 -0.000 0.000 0.278 269 S C 0.165 174.781 174.600 0.026 0.000 1.333 269 S CA -0.444 57.772 58.200 0.026 0.000 1.048 269 S CB 1.277 64.499 63.200 0.037 0.000 0.900 269 S HN 0.556 nan 8.310 nan 0.000 0.505 270 V N 0.669 120.610 119.914 0.044 0.000 3.230 270 V HA 0.666 4.786 4.120 -0.000 0.000 0.302 270 V C -1.387 174.770 176.094 0.106 0.000 1.421 270 V CA -1.101 61.248 62.300 0.081 0.000 1.065 270 V CB 1.996 33.859 31.823 0.066 0.000 1.097 270 V HN 0.749 nan 8.190 nan 0.000 0.460 271 E N 0.662 120.944 120.200 0.137 0.000 2.145 271 E HA 0.605 4.955 4.350 -0.000 0.000 0.262 271 E C -1.614 175.077 176.600 0.152 0.000 0.883 271 E CA -0.775 55.697 56.400 0.122 0.000 0.748 271 E CB 1.724 31.474 29.700 0.083 0.000 1.140 271 E HN 0.718 nan 8.360 nan 0.000 0.417 272 L N 3.665 124.993 121.223 0.176 0.000 2.305 272 L HA 0.511 4.851 4.340 -0.000 0.000 0.281 272 L C -0.659 176.314 176.870 0.171 0.000 1.085 272 L CA 0.092 55.047 54.840 0.191 0.000 0.813 272 L CB 1.264 43.450 42.059 0.212 0.000 1.157 272 L HN 0.628 nan 8.230 nan 0.000 0.436 273 A N 6.697 129.580 122.820 0.105 0.000 2.303 273 A HA 0.773 5.093 4.320 -0.000 0.000 0.320 273 A C -0.763 176.853 177.584 0.053 0.000 1.192 273 A CA -0.415 51.653 52.037 0.052 0.000 0.821 273 A CB 0.400 19.396 19.000 -0.006 0.000 1.188 273 A HN 0.631 nan 8.150 nan 0.000 0.492 274 I N 2.505 123.127 120.570 0.086 0.000 2.439 274 I HA 0.658 4.828 4.170 -0.000 0.000 0.285 274 I C 0.474 176.606 176.117 0.025 0.000 1.021 274 I CA -0.156 61.201 61.300 0.094 0.000 1.091 274 I CB 2.199 40.339 38.000 0.234 0.000 1.242 274 I HN 0.817 nan 8.210 nan 0.000 0.439 275 G N 5.983 114.749 108.800 -0.057 0.000 2.559 275 G HA2 0.384 4.344 3.960 -0.000 0.000 0.291 275 G HA3 0.384 4.344 3.960 -0.000 0.000 0.291 275 G C -2.692 172.146 174.900 -0.104 0.000 1.424 275 G CA -0.601 44.426 45.100 -0.121 0.000 0.786 275 G HN 0.267 nan 8.290 nan 0.000 0.485 276 P HA -0.100 nan 4.420 nan 0.000 0.218 276 P C 0.933 178.268 177.300 0.060 0.000 1.148 276 P CA 1.165 64.337 63.100 0.121 0.000 0.822 276 P CB 0.529 32.358 31.700 0.215 0.000 0.784 277 E N 0.433 120.644 120.200 0.018 0.000 2.021 277 E HA -0.103 4.247 4.350 -0.000 0.000 0.189 277 E C 1.806 178.365 176.600 -0.069 0.000 0.980 277 E CA 1.069 57.456 56.400 -0.021 0.000 0.803 277 E CB -0.299 29.387 29.700 -0.023 0.000 0.766 277 E HN 0.508 nan 8.360 nan 0.000 0.449 278 E N 0.400 120.551 120.200 -0.082 0.000 2.451 278 E HA 0.143 4.493 4.350 -0.000 0.000 0.194 278 E C 1.137 177.655 176.600 -0.137 0.000 1.027 278 E CA 0.555 56.913 56.400 -0.071 0.000 0.914 278 E CB 0.120 29.791 29.700 -0.048 0.000 1.054 278 E HN 0.148 nan 8.360 nan 0.000 0.461 279 G N 2.601 111.197 108.800 -0.341 0.000 2.690 279 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.334 279 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.334 279 G C 0.174 174.675 174.900 -0.665 0.000 1.250 279 G CA 0.848 45.378 45.100 -0.950 0.000 0.994 279 G HN 0.389 nan 8.290 nan 0.000 0.549 280 I N 1.504 121.729 120.570 -0.575 0.000 2.339 280 I HA 0.582 4.752 4.170 -0.000 0.000 0.290 280 I C 0.000 175.976 176.117 -0.236 0.000 0.994 280 I CA -0.231 60.899 61.300 -0.284 0.000 1.191 280 I CB 1.723 39.594 38.000 -0.215 0.000 1.343 280 I HN 0.416 nan 8.210 nan 0.000 0.458 281 S N 4.281 119.924 115.700 -0.094 0.000 2.671 281 S HA 0.677 5.147 4.470 -0.000 0.000 0.277 281 S C -1.349 173.291 174.600 0.066 0.000 1.165 281 S CA -0.683 57.485 58.200 -0.054 0.000 0.822 281 S CB 2.157 65.304 63.200 -0.087 0.000 1.150 281 S HN 0.549 nan 8.310 nan 0.000 0.479 282 Y N -0.678 119.604 120.300 -0.030 0.000 2.576 282 Y HA 0.868 5.418 4.550 -0.000 0.000 0.346 282 Y C -1.671 174.228 175.900 -0.002 0.000 1.018 282 Y CA -1.305 56.792 58.100 -0.006 0.000 1.050 282 Y CB 0.737 39.195 38.460 -0.004 0.000 1.280 282 Y HN 0.521 nan 8.280 nan 0.000 0.474 283 L N 2.157 123.443 121.223 0.105 0.000 2.334 283 L HA 0.468 4.808 4.340 -0.000 0.000 0.276 283 L C 0.620 177.574 176.870 0.141 0.000 1.014 283 L CA -0.325 54.522 54.840 0.011 0.000 0.815 283 L CB 2.596 44.665 42.059 0.017 0.000 1.268 283 L HN 1.090 nan 8.230 nan 0.000 0.428 284 T N -2.650 111.945 114.554 0.067 0.000 3.082 284 T HA 0.176 4.526 4.350 -0.000 0.000 0.235 284 T C 0.127 174.863 174.700 0.059 0.000 0.991 284 T CA -0.092 62.075 62.100 0.112 0.000 1.220 284 T CB 0.198 69.125 68.868 0.098 0.000 0.909 284 T HN 0.351 nan 8.240 nan 0.000 0.424 285 D N 0.971 121.386 120.400 0.026 0.000 2.192 285 D HA 0.347 4.987 4.640 -0.000 0.000 0.246 285 D C 0.802 177.106 176.300 0.008 0.000 1.042 285 D CA -0.640 53.370 54.000 0.017 0.000 0.847 285 D CB 2.176 42.981 40.800 0.008 0.000 1.186 285 D HN 0.214 nan 8.370 nan 0.000 0.461 286 K N 1.618 122.025 120.400 0.012 0.000 2.077 286 K HA -0.183 4.137 4.320 -0.000 0.000 0.213 286 K C 1.387 177.987 176.600 0.000 0.000 1.051 286 K CA 1.846 58.139 56.287 0.009 0.000 0.929 286 K CB -0.197 32.310 32.500 0.012 0.000 0.715 286 K HN 0.519 nan 8.250 nan 0.000 0.451 287 G N -0.556 108.244 108.800 -0.001 0.000 3.189 287 G HA2 0.319 4.279 3.960 -0.000 0.000 0.225 287 G HA3 0.319 4.279 3.960 -0.000 0.000 0.225 287 G C 0.014 174.905 174.900 -0.015 0.000 1.159 287 G CA 0.225 45.322 45.100 -0.006 0.000 0.763 287 G HN 0.460 nan 8.290 nan 0.000 0.549 288 A N -0.013 122.795 122.820 -0.019 0.000 2.257 288 A HA 0.483 4.803 4.320 -0.000 0.000 0.289 288 A C 0.262 177.817 177.584 -0.048 0.000 1.095 288 A CA -0.633 51.385 52.037 -0.031 0.000 0.836 288 A CB 0.382 19.365 19.000 -0.030 0.000 1.111 288 A HN 0.290 nan 8.150 nan 0.000 0.497 289 N N 1.213 119.878 118.700 -0.059 0.000 2.497 289 N HA 0.252 4.992 4.740 -0.000 0.000 0.271 289 N C -2.327 173.114 175.510 -0.115 0.000 1.142 289 N CA -1.041 51.965 53.050 -0.074 0.000 0.965 289 N CB 0.588 39.034 38.487 -0.067 0.000 1.077 289 N HN 0.457 nan 8.380 nan 0.000 0.462 290 P HA 0.027 nan 4.420 nan 0.000 0.268 290 P C -0.822 176.338 177.300 -0.235 0.000 1.204 290 P CA 0.003 62.991 63.100 -0.188 0.000 0.768 290 P CB 0.657 32.280 31.700 -0.129 0.000 0.842 291 T N 2.458 116.746 114.554 -0.445 0.000 2.806 291 T HA 0.138 4.488 4.350 -0.000 0.000 0.290 291 T C 0.054 174.613 174.700 -0.235 0.000 0.966 291 T CA -0.021 61.839 62.100 -0.400 0.000 1.060 291 T CB -0.027 68.435 68.868 -0.676 0.000 0.927 291 T HN 0.415 nan 8.240 nan 0.000 0.485 292 H N 2.577 121.552 119.070 -0.158 0.000 2.764 292 H HA 0.280 4.836 4.556 -0.000 0.000 0.341 292 H C 0.482 175.797 175.328 -0.020 0.000 1.072 292 H CA -0.037 55.952 56.048 -0.098 0.000 1.444 292 H CB 0.376 30.081 29.762 -0.095 0.000 1.458 292 H HN 0.532 nan 8.280 nan 0.000 0.572 293 L N 3.297 124.198 121.223 -0.537 0.000 2.433 293 L HA 0.512 4.852 4.340 -0.000 0.000 0.200 293 L C 0.292 176.886 176.870 -0.460 0.000 1.059 293 L CA 0.613 55.268 54.840 -0.307 0.000 0.835 293 L CB 0.213 42.200 42.059 -0.120 0.000 1.076 293 L HN 0.726 nan 8.230 nan 0.000 0.481 294 A N -1.173 121.185 122.820 -0.769 0.000 2.597 294 A HA 0.475 4.795 4.320 -0.000 0.000 0.292 294 A C -1.929 175.432 177.584 -0.373 0.000 1.057 294 A CA -0.712 51.074 52.037 -0.418 0.000 0.674 294 A CB 1.063 19.948 19.000 -0.191 0.000 1.278 294 A HN -0.064 nan 8.150 nan 0.000 0.416 295 D N 0.121 120.459 120.400 -0.103 0.000 2.253 295 D HA 0.532 5.172 4.640 -0.000 0.000 0.249 295 D C 0.833 177.037 176.300 -0.160 0.000 1.049 295 D CA -0.310 53.600 54.000 -0.150 0.000 0.929 295 D CB 0.705 41.501 40.800 -0.007 0.000 1.176 295 D HN 0.401 nan 8.370 nan 0.000 0.437 296 F N 0.617 120.551 119.950 -0.027 0.000 2.202 296 F HA -0.179 4.349 4.527 0.000 0.000 0.301 296 F C 2.108 177.870 175.800 -0.063 0.000 1.082 296 F CA 0.725 58.691 58.000 -0.056 0.000 1.313 296 F CB -0.262 38.713 39.000 -0.042 0.000 1.024 296 F HN 0.461 nan 8.300 nan 0.000 0.495 297 N N 0.447 119.228 118.700 0.134 0.000 2.550 297 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 297 N C 1.139 176.693 175.510 0.072 0.000 1.110 297 N CA 0.462 53.563 53.050 0.084 0.000 0.912 297 N CB -0.332 38.200 38.487 0.076 0.000 0.968 297 N HN 0.488 nan 8.380 nan 0.000 0.448 298 Q N 0.570 120.407 119.800 0.060 0.000 2.319 298 Q HA 0.183 4.523 4.340 -0.000 0.000 0.202 298 Q C -0.169 175.873 176.000 0.069 0.000 0.896 298 Q CA -0.095 55.742 55.803 0.056 0.000 0.942 298 Q CB 1.049 29.807 28.738 0.033 0.000 1.083 298 Q HN 0.183 nan 8.270 nan 0.000 0.510 299 V N 1.972 121.931 119.914 0.074 0.000 2.508 299 V HA -0.023 4.097 4.120 -0.000 0.000 0.281 299 V C 0.778 176.982 176.094 0.183 0.000 1.041 299 V CA 0.455 62.810 62.300 0.093 0.000 1.016 299 V CB 1.289 33.146 31.823 0.056 0.000 0.984 299 V HN 0.315 nan 8.190 nan 0.000 0.478 300 Q N 2.432 122.347 119.800 0.191 0.000 2.387 300 Q HA 0.155 4.495 4.340 -0.000 0.000 0.208 300 Q C 0.649 176.807 176.000 0.264 0.000 0.935 300 Q CA 0.761 56.703 55.803 0.231 0.000 0.891 300 Q CB 0.714 29.528 28.738 0.126 0.000 1.007 300 Q HN 0.898 nan 8.270 nan 0.000 0.548 301 T N -1.598 113.067 114.554 0.186 0.000 2.903 301 T HA 0.726 5.076 4.350 -0.000 0.000 0.299 301 T C -0.802 173.987 174.700 0.149 0.000 1.093 301 T CA -0.799 61.398 62.100 0.162 0.000 1.002 301 T CB 1.627 70.546 68.868 0.085 0.000 1.127 301 T HN 0.052 nan 8.240 nan 0.000 0.488 302 I N 2.161 122.824 120.570 0.155 0.000 2.533 302 I HA 0.484 4.654 4.170 -0.000 0.000 0.290 302 I C -0.713 175.484 176.117 0.133 0.000 1.056 302 I CA -0.899 60.487 61.300 0.144 0.000 1.057 302 I CB 2.170 40.273 38.000 0.172 0.000 1.240 302 I HN 0.814 nan 8.210 nan 0.000 0.423 303 Q N 6.164 126.037 119.800 0.123 0.000 2.340 303 Q HA 0.625 4.965 4.340 -0.000 0.000 0.276 303 Q C -1.799 174.288 176.000 0.144 0.000 1.048 303 Q CA -1.045 54.808 55.803 0.083 0.000 0.832 303 Q CB 2.657 31.398 28.738 0.004 0.000 1.373 303 Q HN 0.641 nan 8.270 nan 0.000 0.409 304 Y N -0.954 119.354 120.300 0.013 0.000 2.581 304 Y HA 0.886 5.436 4.550 -0.000 0.000 0.345 304 Y C -0.657 175.250 175.900 0.012 0.000 1.036 304 Y CA -0.435 57.671 58.100 0.011 0.000 1.042 304 Y CB 2.090 40.559 38.460 0.015 0.000 1.289 304 Y HN 1.056 nan 8.280 nan 0.000 0.471 305 S N 0.542 116.303 115.700 0.102 0.000 2.714 305 S HA 0.438 4.908 4.470 -0.000 0.000 0.280 305 S C -1.813 172.836 174.600 0.082 0.000 1.200 305 S CA -1.310 56.903 58.200 0.022 0.000 0.900 305 S CB 0.783 63.955 63.200 -0.047 0.000 1.235 305 S HN 0.748 nan 8.310 nan 0.000 0.512 306 N N 0.843 119.570 118.700 0.046 0.000 2.493 306 N HA 0.578 5.318 4.740 -0.000 0.000 0.275 306 N C -0.173 175.357 175.510 0.033 0.000 1.186 306 N CA -0.063 53.017 53.050 0.049 0.000 0.978 306 N CB 1.397 39.907 38.487 0.038 0.000 1.184 306 N HN 0.685 nan 8.380 nan 0.000 0.487 307 S N 0.030 115.750 115.700 0.033 0.000 2.580 307 S HA -0.015 4.455 4.470 -0.000 0.000 0.266 307 S C 0.664 175.270 174.600 0.010 0.000 1.354 307 S CA -0.176 58.036 58.200 0.021 0.000 1.008 307 S CB 0.339 63.552 63.200 0.022 0.000 0.898 307 S HN 0.465 nan 8.310 nan 0.000 0.555 308 E N 1.344 121.545 120.200 0.001 0.000 2.511 308 E HA 0.141 4.491 4.350 -0.000 0.000 0.196 308 E C -0.311 176.286 176.600 -0.006 0.000 1.066 308 E CA 0.523 56.919 56.400 -0.006 0.000 0.871 308 E CB -0.018 29.672 29.700 -0.016 0.000 0.863 308 E HN 0.594 nan 8.360 nan 0.000 0.520 309 D N -1.432 118.968 120.400 -0.000 0.000 2.689 309 D HA 0.234 4.874 4.640 -0.000 0.000 0.255 309 D C 0.811 177.116 176.300 0.008 0.000 1.113 309 D CA -0.826 53.175 54.000 0.001 0.000 1.115 309 D CB 0.847 41.647 40.800 -0.000 0.000 1.334 309 D HN -0.340 nan 8.370 nan 0.000 0.621 310 K N 0.179 120.584 120.400 0.009 0.000 2.288 310 K HA -0.011 4.309 4.320 -0.000 0.000 0.201 310 K C -0.446 176.166 176.600 0.019 0.000 1.048 310 K CA 0.600 56.895 56.287 0.013 0.000 0.956 310 K CB -0.610 31.897 32.500 0.012 0.000 0.746 310 K HN 0.537 nan 8.250 nan 0.000 0.461 311 D N 1.948 122.360 120.400 0.019 0.000 2.450 311 D HA -0.057 4.583 4.640 -0.000 0.000 0.247 311 D C 0.464 176.783 176.300 0.031 0.000 1.162 311 D CA -0.229 53.786 54.000 0.025 0.000 0.879 311 D CB 0.312 41.126 40.800 0.024 0.000 1.163 311 D HN -0.041 nan 8.370 nan 0.000 0.472 312 R N 1.957 122.480 120.500 0.038 0.000 5.015 312 R HA 0.022 4.362 4.340 -0.000 0.000 0.181 312 R C -0.588 175.743 176.300 0.051 0.000 2.160 312 R CA -0.033 56.095 56.100 0.046 0.000 1.752 312 R CB -0.894 29.438 30.300 0.053 0.000 1.324 312 R HN 0.410 nan 8.270 nan 0.000 0.820 313 K N 0.282 120.709 120.400 0.045 0.000 2.087 313 K HA 0.486 4.806 4.320 -0.000 0.000 0.255 313 K C 0.305 176.936 176.600 0.052 0.000 0.988 313 K CA -0.502 55.813 56.287 0.046 0.000 0.915 313 K CB 1.556 34.078 32.500 0.037 0.000 1.043 313 K HN 0.357 nan 8.250 nan 0.000 0.457 314 G N 1.171 110.005 108.800 0.056 0.000 2.432 314 G HA2 0.531 4.491 3.960 -0.000 0.000 0.331 314 G HA3 0.531 4.491 3.960 -0.000 0.000 0.331 314 G C -0.693 174.244 174.900 0.061 0.000 1.170 314 G CA -0.663 44.480 45.100 0.071 0.000 0.943 314 G HN 0.230 nan 8.290 nan 0.000 0.483 315 M N 1.330 120.977 119.600 0.077 0.000 2.508 315 M HA 0.500 4.980 4.480 -0.000 0.000 0.327 315 M C -1.096 175.260 176.300 0.092 0.000 1.160 315 M CA -0.935 54.402 55.300 0.062 0.000 0.980 315 M CB 1.848 34.474 32.600 0.044 0.000 1.693 315 M HN 0.285 nan 8.290 nan 0.000 0.452 316 L N 3.094 124.355 121.223 0.063 0.000 2.504 316 L HA 0.428 4.768 4.340 -0.000 0.000 0.265 316 L C -1.360 175.540 176.870 0.051 0.000 0.975 316 L CA -0.016 54.868 54.840 0.074 0.000 0.864 316 L CB 1.786 43.859 42.059 0.024 0.000 1.212 316 L HN 0.862 nan 8.230 nan 0.000 0.416 317 Q N 4.556 124.392 119.800 0.061 0.000 2.307 317 Q HA 0.664 5.004 4.340 -0.000 0.000 0.262 317 Q C -1.749 174.282 176.000 0.051 0.000 0.961 317 Q CA -0.568 55.260 55.803 0.042 0.000 0.882 317 Q CB 1.991 30.748 28.738 0.031 0.000 1.264 317 Q HN 0.691 nan 8.270 nan 0.000 0.446 318 L N 3.472 124.720 121.223 0.042 0.000 2.356 318 L HA 0.484 4.824 4.340 -0.000 0.000 0.277 318 L C -0.761 176.136 176.870 0.045 0.000 0.996 318 L CA -0.988 53.883 54.840 0.051 0.000 0.822 318 L CB 1.771 43.857 42.059 0.046 0.000 1.256 318 L HN 0.414 nan 8.230 nan 0.000 0.413 319 K N 4.396 124.830 120.400 0.057 0.000 2.267 319 K HA 0.464 4.784 4.320 -0.000 0.000 0.282 319 K C -0.766 175.869 176.600 0.057 0.000 1.078 319 K CA -0.220 56.097 56.287 0.051 0.000 0.903 319 K CB 0.334 32.865 32.500 0.053 0.000 1.111 319 K HN 0.306 nan 8.250 nan 0.000 0.475 320 I N 3.254 123.848 120.570 0.041 0.000 2.437 320 I HA 0.373 4.543 4.170 -0.000 0.000 0.298 320 I C 0.383 176.523 176.117 0.039 0.000 0.984 320 I CA -1.225 60.098 61.300 0.038 0.000 1.214 320 I CB 1.079 39.090 38.000 0.018 0.000 1.365 320 I HN 0.703 nan 8.210 nan 0.000 0.469 321 A N 3.728 126.576 122.820 0.045 0.000 2.511 321 A HA 0.448 4.768 4.320 -0.000 0.000 0.242 321 A C 1.155 178.758 177.584 0.031 0.000 1.069 321 A CA 0.533 52.595 52.037 0.042 0.000 0.763 321 A CB -0.438 18.591 19.000 0.049 0.000 1.001 321 A HN 1.472 nan 8.150 nan 0.000 0.498 322 G N 0.494 109.311 108.800 0.028 0.000 2.272 322 G HA2 0.268 4.228 3.960 -0.000 0.000 0.280 322 G HA3 0.268 4.228 3.960 -0.000 0.000 0.280 322 G C 0.243 175.155 174.900 0.020 0.000 1.067 322 G CA 0.523 45.637 45.100 0.023 0.000 0.902 322 G HN 2.493 nan 8.290 nan 0.000 0.500 323 A N -0.056 122.776 122.820 0.020 0.000 2.626 323 A HA 0.792 5.112 4.320 -0.000 0.000 0.293 323 A C -0.762 176.833 177.584 0.017 0.000 1.111 323 A CA -0.036 52.011 52.037 0.017 0.000 0.874 323 A CB 1.239 20.248 19.000 0.016 0.000 1.451 323 A HN 0.127 nan 8.150 nan 0.000 0.396 324 P HA -0.160 nan 4.420 nan 0.000 0.218 324 P C 0.434 177.742 177.300 0.013 0.000 1.148 324 P CA 1.265 64.373 63.100 0.014 0.000 0.822 324 P CB 0.314 32.022 31.700 0.012 0.000 0.784 325 E N 1.248 121.456 120.200 0.013 0.000 2.200 325 E HA 0.316 4.666 4.350 -0.000 0.000 0.283 325 E C -2.421 174.187 176.600 0.012 0.000 1.015 325 E CA -2.899 53.508 56.400 0.012 0.000 0.819 325 E CB 0.324 30.031 29.700 0.012 0.000 1.081 325 E HN 0.063 nan 8.360 nan 0.000 0.397 326 P HA 0.103 nan 4.420 nan 0.000 0.275 326 P C -0.832 176.474 177.300 0.009 0.000 1.227 326 P CA -0.341 62.767 63.100 0.014 0.000 0.781 326 P CB 0.576 32.285 31.700 0.016 0.000 0.906 327 L N 3.188 124.416 121.223 0.009 0.000 2.407 327 L HA 0.134 4.474 4.340 -0.000 0.000 0.282 327 L C -0.247 176.625 176.870 0.004 0.000 1.110 327 L CA 0.200 55.040 54.840 0.000 0.000 0.863 327 L CB -0.184 41.872 42.059 -0.005 0.000 1.207 327 L HN 0.395 nan 8.230 nan 0.000 0.454 328 T N 4.044 118.598 114.554 0.000 0.000 2.771 328 T HA 0.382 4.732 4.350 -0.000 0.000 0.291 328 T C -0.128 174.571 174.700 -0.001 0.000 0.954 328 T CA -0.385 61.717 62.100 0.003 0.000 1.045 328 T CB 1.512 70.380 68.868 0.000 0.000 0.917 328 T HN 0.254 nan 8.240 nan 0.000 0.484 329 V N 3.766 123.683 119.914 0.005 0.000 2.448 329 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 329 V C 0.253 176.352 176.094 0.009 0.000 1.025 329 V CA -0.813 61.488 62.300 0.001 0.000 0.859 329 V CB 1.978 33.797 31.823 -0.007 0.000 0.988 329 V HN 0.924 nan 8.190 nan 0.000 0.431 330 T N 4.594 119.154 114.554 0.011 0.000 2.758 330 T HA 0.710 5.060 4.350 -0.000 0.000 0.285 330 T C 0.106 174.821 174.700 0.025 0.000 0.981 330 T CA -0.156 61.956 62.100 0.019 0.000 0.965 330 T CB 1.387 70.266 68.868 0.018 0.000 0.927 330 T HN 0.927 nan 8.240 nan 0.000 0.448 331 A N 4.783 127.619 122.820 0.027 0.000 2.311 331 A HA 0.742 5.062 4.320 -0.000 0.000 0.334 331 A C -1.815 175.796 177.584 0.045 0.000 1.139 331 A CA -1.996 50.062 52.037 0.034 0.000 0.830 331 A CB 0.775 19.782 19.000 0.011 0.000 1.234 331 A HN 0.466 nan 8.150 nan 0.000 0.483 332 P HA -0.072 nan 4.420 nan 0.000 0.219 332 P C 0.359 177.692 177.300 0.055 0.000 1.146 332 P CA 1.928 65.062 63.100 0.056 0.000 0.808 332 P CB 0.164 31.903 31.700 0.064 0.000 0.779 333 S N -3.080 112.654 115.700 0.056 0.000 2.625 333 S HA 0.260 4.730 4.470 -0.000 0.000 0.271 333 S C 0.347 174.986 174.600 0.064 0.000 1.161 333 S CA -0.877 57.360 58.200 0.062 0.000 0.820 333 S CB 0.418 63.657 63.200 0.065 0.000 1.137 333 S HN -0.122 nan 8.310 nan 0.000 0.470 334 L N 1.071 122.345 121.223 0.084 0.000 2.201 334 L HA 0.004 4.344 4.340 -0.000 0.000 0.212 334 L C 1.983 178.905 176.870 0.087 0.000 1.105 334 L CA 2.242 57.149 54.840 0.111 0.000 0.775 334 L CB -1.611 40.532 42.059 0.139 0.000 0.913 334 L HN 0.980 nan 8.230 nan 0.000 0.440 335 T N 0.722 115.317 114.554 0.068 0.000 2.674 335 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 335 T C 2.021 176.700 174.700 -0.034 0.000 1.039 335 T CA 1.748 63.849 62.100 0.001 0.000 1.150 335 T CB -0.170 68.641 68.868 -0.096 0.000 0.864 335 T HN 0.292 nan 8.240 nan 0.000 0.427 336 I N 1.472 122.040 120.570 -0.004 0.000 2.208 336 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 336 I C 2.947 179.009 176.117 -0.091 0.000 1.097 336 I CA 1.195 62.501 61.300 0.009 0.000 1.363 336 I CB -0.541 37.498 38.000 0.065 0.000 1.051 336 I HN 0.196 nan 8.210 nan 0.000 0.413 337 A N 0.179 122.957 122.820 -0.070 0.000 1.940 337 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 337 A C 2.320 179.754 177.584 -0.250 0.000 1.176 337 A CA 2.028 54.002 52.037 -0.104 0.000 0.631 337 A CB -0.612 18.399 19.000 0.019 0.000 0.814 337 A HN 0.528 nan 8.150 nan 0.000 0.446 338 E N -0.331 119.689 120.200 -0.299 0.000 2.107 338 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 338 E C 1.573 177.995 176.600 -0.297 0.000 0.982 338 E CA 0.998 57.044 56.400 -0.589 0.000 0.809 338 E CB -0.078 29.413 29.700 -0.348 0.000 0.756 338 E HN 0.554 nan 8.360 nan 0.000 0.459 339 N N 0.233 118.861 118.700 -0.120 0.000 2.188 339 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 339 N C 1.746 177.161 175.510 -0.158 0.000 1.018 339 N CA 1.154 54.213 53.050 0.014 0.000 0.858 339 N CB -0.133 38.478 38.487 0.206 0.000 0.989 339 N HN 0.281 nan 8.380 nan 0.000 0.426 340 M N 0.216 119.594 119.600 -0.371 0.000 2.132 340 M HA -0.014 4.466 4.480 -0.000 0.000 0.263 340 M C 2.213 178.365 176.300 -0.248 0.000 1.065 340 M CA 1.242 56.216 55.300 -0.542 0.000 1.122 340 M CB -0.250 31.929 32.600 -0.703 0.000 1.365 340 M HN 0.109 nan 8.290 nan 0.000 0.411 341 A N 0.564 123.257 122.820 -0.213 0.000 1.883 341 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 341 A C 1.740 179.308 177.584 -0.026 0.000 1.186 341 A CA 2.421 54.397 52.037 -0.102 0.000 0.624 341 A CB -1.063 17.823 19.000 -0.191 0.000 0.822 341 A HN 0.554 nan 8.150 nan 0.000 0.444 342 D N -0.957 119.424 120.400 -0.031 0.000 2.149 342 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 342 D C 1.754 178.047 176.300 -0.013 0.000 0.990 342 D CA 1.387 55.408 54.000 0.036 0.000 0.839 342 D CB -0.131 40.723 40.800 0.090 0.000 0.948 342 D HN 0.263 nan 8.370 nan 0.000 0.460 343 L N 0.367 121.571 121.223 -0.031 0.000 2.005 343 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 343 L C 2.153 179.075 176.870 0.085 0.000 1.072 343 L CA 1.536 56.411 54.840 0.058 0.000 0.744 343 L CB -0.618 41.465 42.059 0.040 0.000 0.895 343 L HN 0.214 nan 8.230 nan 0.000 0.433 344 I N -0.269 120.328 120.570 0.046 0.000 2.163 344 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 344 I C 2.229 178.291 176.117 -0.092 0.000 1.085 344 I CA 1.724 63.046 61.300 0.037 0.000 1.347 344 I CB -0.573 37.473 38.000 0.077 0.000 1.044 344 I HN 0.374 nan 8.210 nan 0.000 0.408 345 D N 1.057 121.412 120.400 -0.075 0.000 2.123 345 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 345 D C 2.203 178.314 176.300 -0.314 0.000 0.992 345 D CA 1.637 55.577 54.000 -0.100 0.000 0.833 345 D CB -0.260 40.590 40.800 0.083 0.000 0.954 345 D HN 0.285 nan 8.370 nan 0.000 0.455 346 G N -1.276 107.213 108.800 -0.517 0.000 2.418 346 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 346 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 346 G C 1.467 175.856 174.900 -0.851 0.000 1.158 346 G CA 0.860 45.278 45.100 -1.138 0.000 0.771 346 G HN 0.363 nan 8.290 nan 0.000 0.545 347 Y N -0.006 119.941 120.300 -0.589 0.000 2.263 347 Y HA -0.087 4.463 4.550 0.000 0.000 0.292 347 Y C 3.121 178.668 175.900 -0.589 0.000 1.130 347 Y CA 0.770 58.428 58.100 -0.738 0.000 1.179 347 Y CB -0.228 37.220 38.460 -1.687 0.000 0.998 347 Y HN 0.227 nan 8.280 nan 0.000 0.532 348 C N -0.197 118.839 119.300 -0.441 0.000 2.429 348 C HA -0.156 4.304 4.460 -0.000 0.000 0.277 348 C C 2.629 177.275 174.990 -0.572 0.000 1.262 348 C CA 0.943 59.588 59.018 -0.621 0.000 1.733 348 C CB -0.935 26.151 27.740 -1.090 0.000 2.010 348 C HN 0.482 nan 8.230 nan 0.000 0.483 349 R N 0.053 120.326 120.500 -0.378 0.000 2.115 349 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 349 R C 2.018 178.252 176.300 -0.110 0.000 1.111 349 R CA 0.918 56.955 56.100 -0.104 0.000 0.976 349 R CB -0.448 29.802 30.300 -0.084 0.000 0.870 349 R HN 0.408 nan 8.270 nan 0.000 0.445 350 L N 0.301 121.405 121.223 -0.198 0.000 2.023 350 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 350 L C 2.174 179.020 176.870 -0.040 0.000 1.073 350 L CA 1.375 56.140 54.840 -0.125 0.000 0.745 350 L CB -0.515 41.432 42.059 -0.187 0.000 0.900 350 L HN -0.095 nan 8.230 nan 0.000 0.435 351 V N 0.043 119.942 119.914 -0.025 0.000 2.594 351 V HA -0.134 3.986 4.120 -0.000 0.000 0.253 351 V C 1.200 177.317 176.094 0.038 0.000 1.069 351 V CA 0.941 63.268 62.300 0.044 0.000 1.082 351 V CB -0.454 31.435 31.823 0.110 0.000 0.680 351 V HN 0.502 nan 8.190 nan 0.000 0.469 352 N N -0.430 118.282 118.700 0.021 0.000 2.478 352 N HA 0.280 5.020 4.740 -0.000 0.000 0.275 352 N C 0.889 176.444 175.510 0.074 0.000 1.221 352 N CA 0.527 53.624 53.050 0.079 0.000 0.979 352 N CB 1.359 39.949 38.487 0.172 0.000 1.202 352 N HN 0.175 nan 8.380 nan 0.000 0.564 353 G N -0.649 108.203 108.800 0.087 0.000 2.712 353 G HA2 0.104 4.064 3.960 -0.000 0.000 0.212 353 G HA3 0.104 4.064 3.960 -0.000 0.000 0.212 353 G C 0.541 175.488 174.900 0.078 0.000 1.142 353 G CA 0.217 45.356 45.100 0.065 0.000 0.789 353 G HN 0.738 nan 8.290 nan 0.000 0.535 354 A N 0.436 123.336 122.820 0.133 0.000 2.624 354 A HA 0.330 4.650 4.320 -0.000 0.000 0.231 354 A C 1.577 179.226 177.584 0.109 0.000 1.034 354 A CA 1.340 53.472 52.037 0.158 0.000 0.754 354 A CB 0.143 19.372 19.000 0.381 0.000 0.953 354 A HN 0.708 nan 8.150 nan 0.000 0.509 355 T N -1.392 113.209 114.554 0.078 0.000 3.004 355 T HA 0.217 4.567 4.350 -0.000 0.000 0.266 355 T C 0.350 175.086 174.700 0.061 0.000 0.986 355 T CA -0.173 61.959 62.100 0.052 0.000 0.902 355 T CB 0.198 69.087 68.868 0.034 0.000 1.118 355 T HN 0.623 nan 8.240 nan 0.000 0.522 356 Q N 1.819 121.656 119.800 0.062 0.000 2.222 356 Q HA 0.571 4.911 4.340 -0.000 0.000 0.252 356 Q C -0.147 175.912 176.000 0.099 0.000 0.926 356 Q CA -0.266 55.559 55.803 0.036 0.000 0.899 356 Q CB 1.855 30.564 28.738 -0.049 0.000 1.250 356 Q HN 0.301 nan 8.270 nan 0.000 0.441 357 S N 0.285 116.054 115.700 0.114 0.000 2.593 357 S HA 0.227 4.697 4.470 -0.000 0.000 0.269 357 S C 0.055 174.749 174.600 0.157 0.000 1.334 357 S CA -0.225 58.107 58.200 0.221 0.000 1.015 357 S CB 0.196 63.511 63.200 0.191 0.000 0.912 357 S HN 0.455 nan 8.310 nan 0.000 0.541 358 F N 1.718 121.698 119.950 0.051 0.000 2.678 358 F HA 0.453 4.980 4.527 -0.000 0.000 0.305 358 F C 0.382 176.209 175.800 0.046 0.000 1.090 358 F CA -0.335 57.689 58.000 0.041 0.000 1.272 358 F CB 0.119 39.143 39.000 0.041 0.000 1.060 358 F HN 0.367 nan 8.300 nan 0.000 0.576 359 I N 1.796 122.491 120.570 0.209 0.000 2.416 359 I HA 0.092 4.262 4.170 -0.000 0.000 0.288 359 I C 0.084 176.231 176.117 0.050 0.000 1.051 359 I CA -0.189 61.195 61.300 0.141 0.000 1.375 359 I CB 0.768 38.858 38.000 0.149 0.000 1.407 359 I HN -0.149 nan 8.210 nan 0.000 0.516 360 I N 7.558 128.147 120.570 0.031 0.000 2.379 360 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 360 I C 0.398 176.479 176.117 -0.059 0.000 1.063 360 I CA 0.003 61.294 61.300 -0.016 0.000 1.351 360 I CB 0.215 38.208 38.000 -0.013 0.000 1.410 360 I HN 0.588 nan 8.210 nan 0.000 0.505 361 R N 6.319 126.779 120.500 -0.066 0.000 2.919 361 R HA 0.596 4.936 4.340 -0.000 0.000 0.260 361 R C -2.193 174.065 176.300 -0.070 0.000 1.067 361 R CA -1.611 54.436 56.100 -0.090 0.000 1.003 361 R CB 0.681 30.931 30.300 -0.084 0.000 1.192 361 R HN 0.449 nan 8.270 nan 0.000 0.488 362 P HA 0.067 nan 4.420 nan 0.000 0.271 362 P C -0.709 176.566 177.300 -0.042 0.000 1.233 362 P CA -0.157 62.911 63.100 -0.054 0.000 0.789 362 P CB 0.354 32.022 31.700 -0.054 0.000 0.951 363 Q N 0.000 119.779 119.800 -0.034 0.000 2.315 363 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 363 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 363 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 363 Q HN 0.000 nan 8.270 nan 0.000 0.481