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_A 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 0.000 176.249 176.300 -0.085 0.000 1.140 33 M CA 0.000 55.268 55.300 -0.054 0.000 0.988 33 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 34 E N 0.926 121.059 120.200 -0.112 0.000 2.412 34 E HA 0.641 4.991 4.350 -0.000 0.000 0.279 34 E C -1.509 174.956 176.600 -0.225 0.000 0.984 34 E CA -1.039 55.246 56.400 -0.192 0.000 0.788 34 E CB 2.460 32.075 29.700 -0.142 0.000 1.277 34 E HN 0.440 nan 8.360 nan 0.000 0.455 35 R N 0.353 120.606 120.500 -0.412 0.000 2.919 35 R HA 0.669 5.009 4.340 -0.000 0.000 0.260 35 R C -1.070 175.157 176.300 -0.121 0.000 1.067 35 R CA -1.146 54.794 56.100 -0.267 0.000 1.003 35 R CB 2.284 32.441 30.300 -0.239 0.000 1.192 35 R HN 0.323 nan 8.270 nan 0.000 0.488 36 V N 2.264 122.180 119.914 0.004 0.000 2.435 36 V HA 0.364 4.483 4.120 -0.000 0.000 0.290 36 V C -0.981 175.149 176.094 0.061 0.000 1.030 36 V CA -0.672 61.655 62.300 0.045 0.000 0.881 36 V CB 1.584 33.413 31.823 0.009 0.000 0.983 36 V HN 0.393 nan 8.190 nan 0.000 0.445 37 L N 5.725 126.966 121.223 0.030 0.000 2.356 37 L HA 0.556 4.896 4.340 -0.000 0.000 0.277 37 L C -0.347 176.454 176.870 -0.115 0.000 0.996 37 L CA -0.278 54.495 54.840 -0.111 0.000 0.822 37 L CB 1.567 43.455 42.059 -0.284 0.000 1.256 37 L HN 0.602 nan 8.230 nan 0.000 0.413 38 K N 4.082 124.413 120.400 -0.115 0.000 2.227 38 K HA 0.646 4.966 4.320 -0.000 0.000 0.280 38 K C -1.547 174.989 176.600 -0.106 0.000 1.041 38 K CA -0.531 55.675 56.287 -0.134 0.000 0.905 38 K CB 1.000 33.405 32.500 -0.159 0.000 1.068 38 K HN 0.540 nan 8.250 nan 0.000 0.470 39 V N 5.819 125.668 119.914 -0.109 0.000 2.444 39 V HA 0.348 4.468 4.120 -0.000 0.000 0.294 39 V C -0.650 175.427 176.094 -0.029 0.000 1.022 39 V CA -0.896 61.432 62.300 0.047 0.000 0.850 39 V CB 0.805 32.703 31.823 0.125 0.000 0.992 39 V HN 0.607 nan 8.190 nan 0.000 0.426 40 F N 5.039 125.008 119.950 0.031 0.000 2.389 40 F HA 0.537 5.064 4.527 -0.000 0.000 0.337 40 F C 1.036 176.791 175.800 -0.074 0.000 1.112 40 F CA 0.023 57.954 58.000 -0.116 0.000 1.192 40 F CB 0.593 39.503 39.000 -0.150 0.000 1.185 40 F HN 0.701 nan 8.300 nan 0.000 0.552 41 H N -0.139 118.973 119.070 0.070 0.000 2.959 41 H HA 0.354 4.910 4.556 -0.000 0.000 0.296 41 H C -1.513 173.505 175.328 -0.516 0.000 1.421 41 H CA -0.898 55.135 56.048 -0.024 0.000 1.206 41 H CB 1.126 31.070 29.762 0.303 0.000 1.891 41 H HN 0.579 nan 8.280 nan 0.000 0.573 42 Y N -0.243 119.802 120.300 -0.424 0.000 2.734 42 Y HA 0.283 4.832 4.550 -0.000 0.000 0.278 42 Y C -0.661 174.864 175.900 -0.625 0.000 1.108 42 Y CA -0.520 57.178 58.100 -0.670 0.000 1.211 42 Y CB 0.143 37.782 38.460 -1.369 0.000 1.182 42 Y HN 0.279 nan 8.280 nan 0.000 0.547 43 F N 1.442 121.396 119.950 0.006 0.000 2.368 43 F HA 0.157 4.684 4.527 -0.000 0.000 0.362 43 F C 0.850 176.193 175.800 -0.762 0.000 1.137 43 F CA -0.925 56.901 58.000 -0.290 0.000 1.161 43 F CB 0.369 38.985 39.000 -0.639 0.000 1.265 43 F HN 0.100 nan 8.300 nan 0.000 0.530 44 E N 4.047 123.723 120.200 -0.874 0.000 2.729 44 E HA -0.100 4.250 4.350 -0.000 0.000 0.246 44 E C -0.568 175.583 176.600 -0.748 0.000 0.984 44 E CA 0.296 55.854 56.400 -1.404 0.000 0.951 44 E CB 0.193 29.570 29.700 -0.538 0.000 0.914 44 E HN 0.507 nan 8.360 nan 0.000 0.509 45 N N 3.777 121.977 118.700 -0.833 0.000 2.727 45 N HA -0.013 4.727 4.740 -0.000 0.000 0.252 45 N C -1.258 174.286 175.510 0.056 0.000 1.283 45 N CA -0.235 52.676 53.050 -0.231 0.000 0.782 45 N CB 1.569 39.978 38.487 -0.130 0.000 1.199 45 N HN 0.445 nan 8.380 nan 0.000 0.520 46 S N 1.730 117.480 115.700 0.084 0.000 3.821 46 S HA -0.192 4.278 4.470 -0.000 0.000 0.161 46 S C 0.255 174.965 174.600 0.184 0.000 0.337 46 S CA 1.068 59.350 58.200 0.138 0.000 1.411 46 S CB -1.029 62.216 63.200 0.076 0.000 1.415 46 S HN 0.771 nan 8.310 nan 0.000 0.281 47 S N 2.048 117.913 115.700 0.275 0.000 2.621 47 S HA 0.341 4.811 4.470 -0.000 0.000 0.271 47 S C -1.047 173.650 174.600 0.163 0.000 1.131 47 S CA -0.746 57.576 58.200 0.204 0.000 0.962 47 S CB 0.369 63.692 63.200 0.205 0.000 1.199 47 S HN 0.625 nan 8.310 nan 0.000 0.474 48 E N 2.105 122.320 120.200 0.025 0.000 2.299 48 E HA 0.441 4.791 4.350 -0.000 0.000 0.272 48 E C -1.964 174.362 176.600 -0.457 0.000 1.043 48 E CA -1.968 54.340 56.400 -0.154 0.000 0.895 48 E CB 0.924 30.551 29.700 -0.121 0.000 1.011 48 E HN 0.261 nan 8.360 nan 0.000 0.432 49 P HA -0.232 nan 4.420 nan 0.000 0.216 49 P C 1.039 177.676 177.300 -1.104 0.000 1.154 49 P CA 2.220 64.169 63.100 -1.918 0.000 0.865 49 P CB -0.030 30.818 31.700 -1.419 0.000 0.789 50 T N -4.032 110.182 114.554 -0.567 0.000 2.897 50 T HA -0.151 4.199 4.350 -0.000 0.000 0.271 50 T C 1.575 176.224 174.700 -0.085 0.000 1.084 50 T CA 1.876 63.796 62.100 -0.300 0.000 1.123 50 T CB -1.609 67.128 68.868 -0.217 0.000 0.865 50 T HN 0.230 nan 8.240 nan 0.000 0.496 51 T N -3.257 111.230 114.554 -0.112 0.000 3.107 51 T HA 0.129 4.479 4.350 -0.000 0.000 0.249 51 T C 0.137 174.896 174.700 0.099 0.000 1.096 51 T CA -0.805 61.320 62.100 0.042 0.000 1.012 51 T CB -0.501 68.389 68.868 0.036 0.000 0.977 51 T HN 0.377 nan 8.240 nan 0.000 0.527 52 W N 2.896 124.130 121.300 -0.110 0.000 2.724 52 W HA 0.668 5.328 4.660 -0.000 0.000 0.347 52 W C 0.440 176.610 176.519 -0.582 0.000 1.338 52 W CA -1.363 55.824 57.345 -0.264 0.000 1.450 52 W CB -1.445 27.872 29.460 -0.239 0.000 1.534 52 W HN 0.436 nan 8.180 nan 0.000 0.508 53 A N 2.134 124.701 122.820 -0.421 0.000 2.581 53 A HA 0.836 5.156 4.320 -0.000 0.000 0.290 53 A C -1.048 176.437 177.584 -0.166 0.000 1.119 53 A CA -0.672 51.026 52.037 -0.565 0.000 0.670 53 A CB 1.436 19.972 19.000 -0.774 0.000 1.280 53 A HN 0.129 nan 8.150 nan 0.000 0.425 54 S N -0.286 115.397 115.700 -0.030 0.000 2.541 54 S HA 0.648 5.118 4.470 -0.000 0.000 0.280 54 S C -0.995 173.601 174.600 -0.007 0.000 1.112 54 S CA -0.324 57.933 58.200 0.094 0.000 0.925 54 S CB 1.216 64.573 63.200 0.262 0.000 1.067 54 S HN 0.541 nan 8.310 nan 0.000 0.479 55 I N 4.391 124.955 120.570 -0.011 0.000 2.336 55 I HA 0.458 4.628 4.170 -0.000 0.000 0.292 55 I C -0.459 175.657 176.117 -0.001 0.000 0.991 55 I CA -0.627 60.657 61.300 -0.027 0.000 1.227 55 I CB 0.988 38.969 38.000 -0.031 0.000 1.366 55 I HN 0.492 nan 8.210 nan 0.000 0.466 56 I N 3.871 124.443 120.570 0.002 0.000 2.828 56 I HA 0.630 4.800 4.170 -0.000 0.000 0.302 56 I C -0.845 175.304 176.117 0.053 0.000 1.101 56 I CA -1.050 60.262 61.300 0.021 0.000 1.031 56 I CB 1.857 39.870 38.000 0.022 0.000 1.231 56 I HN 0.470 nan 8.210 nan 0.000 0.427 57 R N 4.205 124.739 120.500 0.057 0.000 2.532 57 R HA 0.667 5.007 4.340 -0.000 0.000 0.272 57 R C -0.380 176.006 176.300 0.143 0.000 1.032 57 R CA -0.233 55.910 56.100 0.071 0.000 1.089 57 R CB 0.554 30.860 30.300 0.011 0.000 1.098 57 R HN 0.895 nan 8.270 nan 0.000 0.526 58 H N -1.712 117.341 119.070 -0.028 0.000 3.079 58 H HA 0.577 5.133 4.556 -0.000 0.000 0.356 58 H C -0.954 174.364 175.328 -0.016 0.000 1.221 58 H CA -1.022 55.013 56.048 -0.022 0.000 1.185 58 H CB 1.119 30.864 29.762 -0.028 0.000 1.882 58 H HN 0.703 nan 8.280 nan 0.000 0.543 59 G N 0.257 109.054 108.800 -0.004 0.000 3.016 59 G HA2 0.219 4.179 3.960 -0.000 0.000 0.270 59 G HA3 0.219 4.179 3.960 -0.000 0.000 0.270 59 G C -0.170 174.742 174.900 0.020 0.000 1.352 59 G CA -0.644 44.422 45.100 -0.057 0.000 1.060 59 G HN 0.515 nan 8.290 nan 0.000 0.538 60 D N -0.269 120.133 120.400 0.003 0.000 2.354 60 D HA -0.015 4.625 4.640 -0.000 0.000 0.216 60 D C 2.174 178.498 176.300 0.039 0.000 0.970 60 D CA 1.257 55.273 54.000 0.026 0.000 0.905 60 D CB 0.182 40.988 40.800 0.009 0.000 0.903 60 D HN 0.352 nan 8.370 nan 0.000 0.508 61 A N -0.377 122.465 122.820 0.038 0.000 2.063 61 A HA 0.079 4.399 4.320 -0.000 0.000 0.211 61 A C 1.179 178.794 177.584 0.053 0.000 1.177 61 A CA 0.067 52.126 52.037 0.038 0.000 0.759 61 A CB -0.105 18.910 19.000 0.025 0.000 0.857 61 A HN 0.094 nan 8.150 nan 0.000 0.468 62 T N 3.062 117.659 114.554 0.072 0.000 2.871 62 T HA 0.308 4.658 4.350 -0.000 0.000 0.296 62 T C -0.232 174.513 174.700 0.075 0.000 0.998 62 T CA 0.498 62.648 62.100 0.083 0.000 1.162 62 T CB 0.260 69.209 68.868 0.136 0.000 0.947 62 T HN 0.617 nan 8.240 nan 0.000 0.536 63 D N 1.995 122.431 120.400 0.060 0.000 2.449 63 D HA 0.303 4.943 4.640 -0.000 0.000 0.250 63 D C 1.161 177.498 176.300 0.061 0.000 1.050 63 D CA -1.111 52.927 54.000 0.062 0.000 1.024 63 D CB 0.507 41.347 40.800 0.066 0.000 1.218 63 D HN 0.186 nan 8.370 nan 0.000 0.566 64 V N 0.355 120.319 119.914 0.082 0.000 2.255 64 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 64 V C 2.668 178.825 176.094 0.105 0.000 1.051 64 V CA 2.274 64.635 62.300 0.101 0.000 1.018 64 V CB -0.815 31.101 31.823 0.154 0.000 0.641 64 V HN 0.669 nan 8.190 nan 0.000 0.445 65 R N 0.331 120.893 120.500 0.103 0.000 2.103 65 R HA -0.186 4.154 4.340 -0.000 0.000 0.242 65 R C 2.335 178.675 176.300 0.067 0.000 1.142 65 R CA 1.988 58.142 56.100 0.090 0.000 0.960 65 R CB -0.837 29.507 30.300 0.073 0.000 0.858 65 R HN 0.564 nan 8.270 nan 0.000 0.439 66 G N 1.491 110.324 108.800 0.055 0.000 2.440 66 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 66 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 66 G C 1.467 176.389 174.900 0.037 0.000 1.154 66 G CA 0.607 45.731 45.100 0.040 0.000 0.767 66 G HN 0.198 nan 8.290 nan 0.000 0.552 67 I N 0.983 121.578 120.570 0.042 0.000 2.179 67 I HA -0.082 4.088 4.170 -0.000 0.000 0.242 67 I C 2.837 178.985 176.117 0.052 0.000 1.088 67 I CA 0.871 62.194 61.300 0.037 0.000 1.357 67 I CB -0.942 37.071 38.000 0.022 0.000 1.051 67 I HN 0.186 nan 8.210 nan 0.000 0.409 68 I N 0.391 121.006 120.570 0.075 0.000 2.163 68 I HA -0.366 3.804 4.170 -0.000 0.000 0.243 68 I C 2.730 178.852 176.117 0.009 0.000 1.085 68 I CA 1.509 62.855 61.300 0.077 0.000 1.347 68 I CB -0.396 37.682 38.000 0.129 0.000 1.044 68 I HN 0.335 nan 8.210 nan 0.000 0.408 69 Q N 1.225 121.031 119.800 0.011 0.000 2.084 69 Q HA -0.295 4.044 4.340 -0.000 0.000 0.202 69 Q C 2.148 178.126 176.000 -0.037 0.000 0.978 69 Q CA 1.974 57.765 55.803 -0.021 0.000 0.844 69 Q CB -0.008 28.729 28.738 -0.001 0.000 0.898 69 Q HN 0.174 nan 8.270 nan 0.000 0.426 70 K N 0.781 121.172 120.400 -0.016 0.000 2.032 70 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 70 K C 1.677 178.254 176.600 -0.039 0.000 1.048 70 K CA 1.904 58.176 56.287 -0.024 0.000 0.927 70 K CB -0.513 31.984 32.500 -0.005 0.000 0.712 70 K HN 0.393 nan 8.250 nan 0.000 0.441 71 I N 0.791 121.355 120.570 -0.011 0.000 2.163 71 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 71 I C 2.191 178.287 176.117 -0.036 0.000 1.081 71 I CA 1.307 62.616 61.300 0.015 0.000 1.353 71 I CB -0.468 37.593 38.000 0.102 0.000 1.054 71 I HN 0.112 nan 8.210 nan 0.000 0.407 72 V N -1.607 118.232 119.914 -0.126 0.000 2.594 72 V HA -0.213 3.907 4.120 -0.000 0.000 0.253 72 V C 1.814 177.781 176.094 -0.212 0.000 1.069 72 V CA 1.847 63.993 62.300 -0.256 0.000 1.082 72 V CB -0.807 30.743 31.823 -0.456 0.000 0.680 72 V HN 0.289 nan 8.190 nan 0.000 0.469 73 D N 0.308 120.615 120.400 -0.155 0.000 2.117 73 D HA -0.080 4.560 4.640 -0.000 0.000 0.198 73 D C 2.017 178.201 176.300 -0.194 0.000 0.982 73 D CA 1.763 55.679 54.000 -0.140 0.000 0.828 73 D CB -0.528 40.212 40.800 -0.098 0.000 0.967 73 D HN 0.564 nan 8.370 nan 0.000 0.464 74 C N 0.303 119.455 119.300 -0.248 0.000 2.443 74 C HA -0.058 4.402 4.460 -0.000 0.000 0.290 74 C C 1.583 176.185 174.990 -0.645 0.000 1.476 74 C CA 0.304 59.088 59.018 -0.389 0.000 1.772 74 C CB -1.260 26.232 27.740 -0.413 0.000 1.714 74 C HN 0.393 nan 8.230 nan 0.000 0.562 75 H N -0.471 118.329 119.070 -0.451 0.000 2.784 75 H HA 0.075 4.631 4.556 -0.000 0.000 0.273 75 H C 0.203 175.325 175.328 -0.342 0.000 1.112 75 H CA 0.040 55.746 56.048 -0.570 0.000 1.162 75 H CB 0.294 29.262 29.762 -1.323 0.000 1.586 75 H HN 0.253 nan 8.280 nan 0.000 0.548 76 K N 0.531 120.829 120.400 -0.170 0.000 3.096 76 K HA -0.117 4.203 4.320 -0.000 0.000 0.266 76 K C -0.213 176.359 176.600 -0.046 0.000 1.043 76 K CA 0.119 56.349 56.287 -0.094 0.000 0.758 76 K CB -2.611 29.846 32.500 -0.070 0.000 1.260 76 K HN 0.084 nan 8.250 nan 0.000 0.481 77 V N 0.940 120.817 119.914 -0.063 0.000 2.614 77 V HA 0.046 4.165 4.120 -0.000 0.000 0.291 77 V C 1.735 177.840 176.094 0.019 0.000 1.049 77 V CA 0.192 62.489 62.300 -0.005 0.000 1.038 77 V CB 1.225 33.000 31.823 -0.081 0.000 0.980 77 V HN 0.310 nan 8.190 nan 0.000 0.481 78 K N 2.200 122.642 120.400 0.070 0.000 2.335 78 K HA 0.204 4.524 4.320 -0.000 0.000 0.195 78 K C 0.684 177.349 176.600 0.108 0.000 1.058 78 K CA 0.178 56.510 56.287 0.075 0.000 0.988 78 K CB 0.275 32.823 32.500 0.079 0.000 0.880 78 K HN 0.484 nan 8.250 nan 0.000 0.513 79 N N 1.783 120.581 118.700 0.164 0.000 3.131 79 N HA 0.048 4.788 4.740 -0.000 0.000 0.312 79 N C 0.721 176.388 175.510 0.262 0.000 1.433 79 N CA 0.082 53.256 53.050 0.207 0.000 1.141 79 N CB 1.050 39.710 38.487 0.288 0.000 1.431 79 N HN -0.109 nan 8.380 nan 0.000 0.523 80 V N 0.702 120.725 119.914 0.182 0.000 2.380 80 V HA -0.286 3.834 4.120 -0.000 0.000 0.251 80 V C 2.367 178.609 176.094 0.246 0.000 1.063 80 V CA 2.115 64.518 62.300 0.172 0.000 1.055 80 V CB -0.583 31.277 31.823 0.062 0.000 0.657 80 V HN 0.480 nan 8.190 nan 0.000 0.455 81 A N -1.633 121.285 122.820 0.163 0.000 2.248 81 A HA -0.177 4.142 4.320 -0.000 0.000 0.210 81 A C 2.074 179.754 177.584 0.161 0.000 1.174 81 A CA 1.563 53.669 52.037 0.116 0.000 0.750 81 A CB -0.879 18.145 19.000 0.040 0.000 0.780 81 A HN 0.644 nan 8.150 nan 0.000 0.478 82 C N -1.885 117.521 119.300 0.175 0.000 2.673 82 C HA 0.229 4.689 4.460 -0.000 0.000 0.264 82 C C 0.357 175.268 174.990 -0.132 0.000 1.304 82 C CA -0.614 58.402 59.018 -0.003 0.000 1.727 82 C CB -1.530 26.118 27.740 -0.154 0.000 1.932 82 C HN 0.574 nan 8.230 nan 0.000 0.563 83 Y N 1.117 121.442 120.300 0.043 0.000 2.308 83 Y HA 0.552 5.102 4.550 -0.000 0.000 0.329 83 Y C 0.851 176.871 175.900 0.200 0.000 1.111 83 Y CA 0.160 58.277 58.100 0.029 0.000 1.179 83 Y CB 0.437 38.880 38.460 -0.028 0.000 1.201 83 Y HN 0.167 nan 8.280 nan 0.000 0.483 84 G N 1.581 110.582 108.800 0.335 0.000 2.714 84 G HA2 0.611 4.571 3.960 -0.000 0.000 0.292 84 G HA3 0.611 4.571 3.960 -0.000 0.000 0.292 84 G C -2.225 173.004 174.900 0.548 0.000 1.308 84 G CA -0.859 44.529 45.100 0.480 0.000 0.964 84 G HN 0.462 nan 8.290 nan 0.000 0.484 85 L N 0.361 121.908 121.223 0.540 0.000 2.342 85 L HA 0.635 4.975 4.340 -0.000 0.000 0.276 85 L C 0.089 177.018 176.870 0.098 0.000 0.997 85 L CA -0.752 54.278 54.840 0.317 0.000 0.838 85 L CB 1.477 43.694 42.059 0.264 0.000 1.224 85 L HN 0.540 nan 8.230 nan 0.000 0.416 86 R N 4.218 124.529 120.500 -0.316 0.000 2.460 86 R HA 0.678 5.018 4.340 -0.000 0.000 0.303 86 R C -1.632 174.383 176.300 -0.474 0.000 0.968 86 R CA -0.800 54.784 56.100 -0.860 0.000 0.889 86 R CB 1.427 30.785 30.300 -1.569 0.000 1.123 86 R HN 0.641 nan 8.270 nan 0.000 0.455 87 L N 2.524 123.446 121.223 -0.501 0.000 2.341 87 L HA 0.541 4.881 4.340 -0.000 0.000 0.278 87 L C -1.192 175.485 176.870 -0.321 0.000 1.005 87 L CA 0.135 54.644 54.840 -0.552 0.000 0.818 87 L CB 2.025 43.524 42.059 -0.934 0.000 1.259 87 L HN 0.607 nan 8.230 nan 0.000 0.418 88 S N 2.551 118.168 115.700 -0.139 0.000 2.569 88 S HA 0.428 4.898 4.470 -0.000 0.000 0.280 88 S C -1.408 173.352 174.600 0.266 0.000 1.111 88 S CA -0.578 57.673 58.200 0.085 0.000 0.887 88 S CB 0.699 63.883 63.200 -0.026 0.000 1.095 88 S HN 0.866 nan 8.310 nan 0.000 0.476 89 H N 4.167 123.294 119.070 0.095 0.000 2.723 89 H HA 0.366 4.922 4.556 -0.000 0.000 0.294 89 H C 1.165 176.353 175.328 -0.233 0.000 1.079 89 H CA -0.587 55.287 56.048 -0.289 0.000 1.411 89 H CB 0.548 29.982 29.762 -0.548 0.000 1.439 89 H HN 0.616 nan 8.280 nan 0.000 0.474 90 L N 3.522 124.765 121.223 0.033 0.000 2.263 90 L HA -0.250 4.090 4.340 -0.000 0.000 0.216 90 L C 2.282 179.013 176.870 -0.230 0.000 1.111 90 L CA 0.964 55.750 54.840 -0.090 0.000 0.773 90 L CB -0.244 41.773 42.059 -0.070 0.000 0.906 90 L HN 0.697 nan 8.230 nan 0.000 0.439 91 Q N -0.046 119.435 119.800 -0.532 0.000 2.033 91 Q HA -0.036 4.304 4.340 -0.000 0.000 0.196 91 Q C 1.305 177.027 176.000 -0.463 0.000 0.970 91 Q CA 1.250 56.657 55.803 -0.660 0.000 0.828 91 Q CB 0.193 28.219 28.738 -1.187 0.000 0.895 91 Q HN 0.587 nan 8.270 nan 0.000 0.440 92 S N -1.178 114.239 115.700 -0.472 0.000 2.768 92 S HA 0.369 4.839 4.470 -0.000 0.000 0.300 92 S C 0.264 174.796 174.600 -0.113 0.000 1.122 92 S CA -0.706 57.360 58.200 -0.223 0.000 0.995 92 S CB 0.995 64.102 63.200 -0.155 0.000 1.195 92 S HN 0.059 nan 8.310 nan 0.000 0.547 93 E N 0.693 120.858 120.200 -0.058 0.000 2.465 93 E HA 0.110 4.460 4.350 -0.000 0.000 0.191 93 E C 0.097 176.703 176.600 0.010 0.000 1.053 93 E CA -0.089 56.295 56.400 -0.026 0.000 0.869 93 E CB -0.052 29.635 29.700 -0.021 0.000 0.977 93 E HN 0.767 nan 8.360 nan 0.000 0.483 94 E N -0.162 120.062 120.200 0.041 0.000 2.344 94 E HA 0.203 4.553 4.350 -0.000 0.000 0.270 94 E C -0.464 176.183 176.600 0.078 0.000 1.021 94 E CA -0.234 56.211 56.400 0.075 0.000 0.887 94 E CB 1.179 30.985 29.700 0.176 0.000 0.997 94 E HN -0.214 nan 8.360 nan 0.000 0.429 95 V N 3.451 123.347 119.914 -0.031 0.000 2.680 95 V HA 0.290 4.410 4.120 -0.000 0.000 0.309 95 V C -1.189 174.755 176.094 -0.250 0.000 1.052 95 V CA -0.840 61.411 62.300 -0.081 0.000 0.908 95 V CB 1.852 33.633 31.823 -0.070 0.000 1.001 95 V HN 0.732 nan 8.190 nan 0.000 0.431 96 H N 2.190 121.160 119.070 -0.167 0.000 2.906 96 H HA 0.371 4.927 4.556 -0.000 0.000 0.324 96 H C -1.329 173.878 175.328 -0.201 0.000 0.973 96 H CA -0.345 55.635 56.048 -0.114 0.000 1.321 96 H CB 0.840 30.463 29.762 -0.231 0.000 1.535 96 H HN 0.633 nan 8.280 nan 0.000 0.518 97 W N 4.551 125.929 121.300 0.129 0.000 2.311 97 W HA 0.314 4.974 4.660 -0.000 0.000 0.310 97 W C -0.283 176.359 176.519 0.206 0.000 1.274 97 W CA -0.582 56.857 57.345 0.157 0.000 1.215 97 W CB 0.726 30.299 29.460 0.187 0.000 1.227 97 W HN 0.371 nan 8.180 nan 0.000 0.523 98 L N 5.037 126.479 121.223 0.365 0.000 2.278 98 L HA 0.218 4.558 4.340 -0.000 0.000 0.287 98 L C 0.588 177.716 176.870 0.431 0.000 1.072 98 L CA -0.750 54.268 54.840 0.296 0.000 0.819 98 L CB -0.072 42.098 42.059 0.184 0.000 1.176 98 L HN 0.382 nan 8.230 nan 0.000 0.435 99 H N 3.920 123.129 119.070 0.231 0.000 3.034 99 H HA -0.023 4.533 4.556 -0.000 0.000 0.324 99 H C 0.806 176.233 175.328 0.165 0.000 1.015 99 H CA -0.918 55.249 56.048 0.199 0.000 1.429 99 H CB 1.286 31.162 29.762 0.190 0.000 1.429 99 H HN 0.536 nan 8.280 nan 0.000 0.585 100 L N 2.937 124.307 121.223 0.244 0.000 2.137 100 L HA -0.238 4.102 4.340 -0.000 0.000 0.213 100 L C 2.019 178.975 176.870 0.143 0.000 1.085 100 L CA 1.662 56.603 54.840 0.168 0.000 0.760 100 L CB -0.957 41.161 42.059 0.099 0.000 0.893 100 L HN 0.809 nan 8.230 nan 0.000 0.434 101 D N -1.474 119.018 120.400 0.154 0.000 2.323 101 D HA -0.094 4.546 4.640 -0.000 0.000 0.209 101 D C 1.118 177.493 176.300 0.125 0.000 0.973 101 D CA 0.078 54.152 54.000 0.123 0.000 0.874 101 D CB 0.026 40.893 40.800 0.112 0.000 0.930 101 D HN 0.250 nan 8.370 nan 0.000 0.521 102 M N 1.203 120.898 119.600 0.159 0.000 2.243 102 M HA 0.306 4.786 4.480 -0.000 0.000 0.341 102 M C 0.903 177.263 176.300 0.099 0.000 1.130 102 M CA -0.147 55.229 55.300 0.126 0.000 1.162 102 M CB 1.175 33.855 32.600 0.133 0.000 1.497 102 M HN -0.097 nan 8.290 nan 0.000 0.456 103 G N 1.233 110.081 108.800 0.080 0.000 2.403 103 G HA2 0.379 4.339 3.960 -0.000 0.000 0.259 103 G HA3 0.379 4.339 3.960 -0.000 0.000 0.259 103 G C 0.783 175.724 174.900 0.069 0.000 1.244 103 G CA -0.798 44.346 45.100 0.073 0.000 0.849 103 G HN 0.641 nan 8.290 nan 0.000 0.532 104 V N 2.476 122.419 119.914 0.048 0.000 2.287 104 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 104 V C 3.004 179.115 176.094 0.028 0.000 1.053 104 V CA 2.523 64.802 62.300 -0.035 0.000 1.027 104 V CB -0.707 30.972 31.823 -0.241 0.000 0.646 104 V HN 0.700 nan 8.190 nan 0.000 0.447 105 S N 0.473 116.275 115.700 0.170 0.000 2.368 105 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 105 S C 1.883 176.546 174.600 0.104 0.000 1.030 105 S CA 1.529 59.847 58.200 0.196 0.000 0.999 105 S CB -0.495 62.803 63.200 0.163 0.000 0.844 105 S HN 0.616 nan 8.310 nan 0.000 0.459 106 N N 1.132 119.879 118.700 0.078 0.000 2.120 106 N HA -0.060 4.680 4.740 -0.000 0.000 0.188 106 N C 1.800 177.339 175.510 0.048 0.000 1.024 106 N CA 0.967 54.048 53.050 0.051 0.000 0.852 106 N CB -0.854 37.658 38.487 0.043 0.000 1.003 106 N HN 0.268 nan 8.380 nan 0.000 0.424 107 V N 1.249 121.210 119.914 0.077 0.000 2.379 107 V HA -0.095 4.025 4.120 -0.000 0.000 0.245 107 V C 2.480 178.684 176.094 0.182 0.000 1.044 107 V CA 1.431 63.809 62.300 0.130 0.000 1.036 107 V CB -0.221 31.700 31.823 0.163 0.000 0.664 107 V HN 0.204 nan 8.190 nan 0.000 0.453 108 R N -0.331 120.247 120.500 0.130 0.000 2.096 108 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 108 R C 2.226 178.586 176.300 0.100 0.000 1.127 108 R CA 2.160 58.336 56.100 0.127 0.000 0.968 108 R CB -0.240 30.108 30.300 0.080 0.000 0.861 108 R HN 0.671 nan 8.270 nan 0.000 0.440 109 E N 0.097 120.340 120.200 0.073 0.000 2.072 109 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 109 E C 1.901 178.500 176.600 -0.002 0.000 0.985 109 E CA 1.071 57.497 56.400 0.043 0.000 0.801 109 E CB 0.029 29.747 29.700 0.030 0.000 0.750 109 E HN 0.256 nan 8.360 nan 0.000 0.452 110 K N 0.247 120.612 120.400 -0.059 0.000 2.026 110 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 110 K C 1.786 178.204 176.600 -0.302 0.000 1.048 110 K CA 1.301 57.462 56.287 -0.211 0.000 0.929 110 K CB -0.074 32.218 32.500 -0.346 0.000 0.713 110 K HN 0.030 nan 8.250 nan 0.000 0.439 111 F N 1.238 121.070 119.950 -0.196 0.000 2.293 111 F HA -0.004 4.523 4.527 -0.000 0.000 0.297 111 F C 1.907 177.729 175.800 0.036 0.000 1.089 111 F CA 0.899 58.732 58.000 -0.279 0.000 1.377 111 F CB 0.028 38.458 39.000 -0.951 0.000 1.051 111 F HN 0.087 nan 8.300 nan 0.000 0.511 112 E N 0.151 120.462 120.200 0.184 0.000 2.478 112 E HA -0.099 4.251 4.350 -0.000 0.000 0.198 112 E C 2.001 178.706 176.600 0.175 0.000 1.046 112 E CA 0.277 56.842 56.400 0.275 0.000 0.870 112 E CB -0.136 29.681 29.700 0.195 0.000 0.818 112 E HN 0.456 nan 8.360 nan 0.000 0.527 113 L N -0.275 121.000 121.223 0.086 0.000 2.270 113 L HA -0.002 4.337 4.340 -0.000 0.000 0.210 113 L C 2.274 179.138 176.870 -0.009 0.000 1.104 113 L CA 0.484 55.337 54.840 0.022 0.000 0.804 113 L CB -0.048 41.994 42.059 -0.028 0.000 0.937 113 L HN 0.137 nan 8.230 nan 0.000 0.450 114 A N -1.452 121.371 122.820 0.004 0.000 1.878 114 A HA 0.054 4.374 4.320 -0.000 0.000 0.213 114 A C 0.673 177.967 177.584 -0.483 0.000 1.192 114 A CA 0.767 52.681 52.037 -0.206 0.000 0.619 114 A CB 0.005 18.951 19.000 -0.090 0.000 0.837 114 A HN 0.304 nan 8.150 nan 0.000 0.446 115 H N -1.801 117.391 119.070 0.204 0.000 2.961 115 H HA 0.389 4.945 4.556 -0.000 0.000 0.371 115 H C -2.983 172.401 175.328 0.094 0.000 1.190 115 H CA -1.878 54.143 56.048 -0.046 0.000 1.138 115 H CB 1.574 30.956 29.762 -0.635 0.000 1.816 115 H HN 0.152 nan 8.280 nan 0.000 0.551 116 P HA 0.109 nan 4.420 nan 0.000 0.274 116 P C -2.164 175.253 177.300 0.195 0.000 1.246 116 P CA -1.414 61.777 63.100 0.152 0.000 0.795 116 P CB 1.055 32.807 31.700 0.086 0.000 1.006 117 P HA -0.241 nan 4.420 nan 0.000 0.218 117 P C 1.505 178.948 177.300 0.239 0.000 1.154 117 P CA 1.931 65.219 63.100 0.314 0.000 0.872 117 P CB -0.232 31.593 31.700 0.209 0.000 0.790 118 E N 0.071 120.347 120.200 0.127 0.000 2.338 118 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 118 E C 1.087 177.705 176.600 0.030 0.000 1.007 118 E CA 1.151 57.602 56.400 0.086 0.000 0.849 118 E CB -0.851 28.881 29.700 0.054 0.000 0.774 118 E HN 0.453 nan 8.360 nan 0.000 0.506 119 E N -0.300 119.850 120.200 -0.083 0.000 2.463 119 E HA 0.096 4.446 4.350 -0.000 0.000 0.193 119 E C -0.532 175.839 176.600 -0.382 0.000 1.041 119 E CA -0.201 56.056 56.400 -0.238 0.000 0.879 119 E CB 0.090 29.537 29.700 -0.421 0.000 0.997 119 E HN 0.218 nan 8.360 nan 0.000 0.478 120 W N 1.204 122.485 121.300 -0.032 0.000 2.606 120 W HA 0.395 5.055 4.660 -0.000 0.000 0.332 120 W C 0.020 176.526 176.519 -0.021 0.000 1.052 120 W CA -1.001 56.288 57.345 -0.094 0.000 1.223 120 W CB 1.473 30.875 29.460 -0.096 0.000 1.383 120 W HN -0.341 nan 8.180 nan 0.000 0.524 121 K N 2.843 123.351 120.400 0.179 0.000 2.463 121 K HA 0.348 4.668 4.320 -0.000 0.000 0.255 121 K C -1.832 174.767 176.600 -0.000 0.000 0.942 121 K CA -0.821 55.543 56.287 0.127 0.000 0.814 121 K CB 1.076 33.541 32.500 -0.058 0.000 1.122 121 K HN 0.447 nan 8.250 nan 0.000 0.425 122 Y N 2.772 123.169 120.300 0.162 0.000 2.353 122 Y HA 0.196 4.746 4.550 -0.000 0.000 0.340 122 Y C 0.060 176.065 175.900 0.175 0.000 0.972 122 Y CA -0.584 57.568 58.100 0.086 0.000 1.157 122 Y CB 1.306 39.796 38.460 0.050 0.000 1.157 122 Y HN 0.507 nan 8.280 nan 0.000 0.495 123 E N 3.287 123.605 120.200 0.196 0.000 2.234 123 E HA 0.471 4.821 4.350 -0.000 0.000 0.266 123 E C -1.700 175.057 176.600 0.262 0.000 0.877 123 E CA -1.225 55.316 56.400 0.236 0.000 0.758 123 E CB 2.026 31.814 29.700 0.148 0.000 1.170 123 E HN 0.515 nan 8.360 nan 0.000 0.415 124 L N 3.439 124.890 121.223 0.380 0.000 2.410 124 L HA 0.384 4.724 4.340 -0.000 0.000 0.273 124 L C -0.678 176.592 176.870 0.667 0.000 1.152 124 L CA 0.568 55.698 54.840 0.484 0.000 0.855 124 L CB 0.185 42.563 42.059 0.532 0.000 1.129 124 L HN 0.682 nan 8.230 nan 0.000 0.463 125 R N 4.501 125.360 120.500 0.598 0.000 2.739 125 R HA 0.539 4.879 4.340 -0.000 0.000 0.271 125 R C -1.258 175.225 176.300 0.305 0.000 1.010 125 R CA -0.968 55.495 56.100 0.606 0.000 0.897 125 R CB 1.587 32.211 30.300 0.540 0.000 1.236 125 R HN 0.568 nan 8.270 nan 0.000 0.466 126 I N 1.881 122.537 120.570 0.143 0.000 2.352 126 I HA 0.221 4.391 4.170 -0.000 0.000 0.290 126 I C 1.233 177.219 176.117 -0.218 0.000 1.036 126 I CA 0.290 61.422 61.300 -0.279 0.000 1.336 126 I CB 1.120 38.936 38.000 -0.307 0.000 1.407 126 I HN 0.601 nan 8.210 nan 0.000 0.497 127 R N 4.760 124.893 120.500 -0.612 0.000 2.470 127 R HA 0.151 4.491 4.340 -0.000 0.000 0.210 127 R C -0.502 175.192 176.300 -1.010 0.000 0.873 127 R CA -0.036 55.544 56.100 -0.868 0.000 1.015 127 R CB 0.592 30.048 30.300 -1.406 0.000 1.348 127 R HN 0.529 nan 8.270 nan 0.000 0.650 128 Y N 2.003 121.985 120.300 -0.531 0.000 2.593 128 Y HA 0.390 4.940 4.550 -0.000 0.000 0.331 128 Y C -0.470 175.077 175.900 -0.589 0.000 0.986 128 Y CA -0.775 56.756 58.100 -0.947 0.000 1.262 128 Y CB 0.787 38.647 38.460 -0.999 0.000 1.098 128 Y HN -0.152 nan 8.280 nan 0.000 0.506 129 L N 6.568 127.620 121.223 -0.286 0.000 2.305 129 L HA 0.391 4.731 4.340 -0.000 0.000 0.281 129 L C -2.110 174.802 176.870 0.070 0.000 1.085 129 L CA -2.096 52.628 54.840 -0.192 0.000 0.813 129 L CB 1.107 42.857 42.059 -0.515 0.000 1.157 129 L HN 0.322 nan 8.230 nan 0.000 0.436 130 P HA 0.091 nan 4.420 nan 0.000 0.275 130 P C 0.042 177.411 177.300 0.116 0.000 1.228 130 P CA -0.537 62.599 63.100 0.060 0.000 0.786 130 P CB 1.531 33.209 31.700 -0.036 0.000 0.927 131 K N 3.233 123.702 120.400 0.115 0.000 2.067 131 K HA -0.210 4.110 4.320 -0.000 0.000 0.226 131 K C 1.379 177.988 176.600 0.014 0.000 1.046 131 K CA 2.571 58.909 56.287 0.085 0.000 0.967 131 K CB -1.294 31.228 32.500 0.037 0.000 0.749 131 K HN 0.762 nan 8.250 nan 0.000 0.456 132 G N -0.631 108.114 108.800 -0.093 0.000 4.477 132 G HA2 0.325 4.285 3.960 -0.000 0.000 0.319 132 G HA3 0.325 4.285 3.960 -0.000 0.000 0.319 132 G C 0.559 175.225 174.900 -0.390 0.000 1.391 132 G CA -0.104 44.841 45.100 -0.259 0.000 1.261 132 G HN 0.303 nan 8.290 nan 0.000 0.556 133 F N 0.342 120.062 119.950 -0.384 0.000 2.087 133 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 133 F C 2.004 177.302 175.800 -0.838 0.000 1.100 133 F CA 0.918 58.420 58.000 -0.830 0.000 1.226 133 F CB -0.583 37.871 39.000 -0.911 0.000 0.983 133 F HN 0.226 nan 8.300 nan 0.000 0.479 134 L N 0.515 121.297 121.223 -0.735 0.000 2.012 134 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 134 L C 2.669 179.441 176.870 -0.162 0.000 1.073 134 L CA 2.084 56.754 54.840 -0.283 0.000 0.748 134 L CB -0.955 40.920 42.059 -0.307 0.000 0.891 134 L HN 0.440 nan 8.230 nan 0.000 0.431 135 N N -0.523 118.037 118.700 -0.232 0.000 2.166 135 N HA -0.264 4.476 4.740 -0.000 0.000 0.186 135 N C 1.987 177.453 175.510 -0.074 0.000 1.019 135 N CA 1.053 54.033 53.050 -0.118 0.000 0.856 135 N CB 0.110 38.520 38.487 -0.128 0.000 0.993 135 N HN 0.364 nan 8.380 nan 0.000 0.426 136 Q N -0.130 119.581 119.800 -0.147 0.000 2.083 136 Q HA -0.072 4.268 4.340 -0.000 0.000 0.198 136 Q C 1.586 177.643 176.000 0.094 0.000 0.969 136 Q CA 1.067 56.828 55.803 -0.071 0.000 0.838 136 Q CB -0.054 28.593 28.738 -0.152 0.000 0.900 136 Q HN 0.459 nan 8.270 nan 0.000 0.436 137 F N -0.133 119.835 119.950 0.031 0.000 2.408 137 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 137 F C 2.185 178.029 175.800 0.074 0.000 1.090 137 F CA 0.526 58.562 58.000 0.060 0.000 1.427 137 F CB 0.079 39.126 39.000 0.078 0.000 1.070 137 F HN 0.153 nan 8.300 nan 0.000 0.549 138 T N -0.629 114.060 114.554 0.225 0.000 2.803 138 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 138 T C 1.481 176.257 174.700 0.127 0.000 1.052 138 T CA 1.113 63.303 62.100 0.150 0.000 1.136 138 T CB -0.171 68.751 68.868 0.091 0.000 0.864 138 T HN 0.181 nan 8.240 nan 0.000 0.467 139 E N 0.966 121.241 120.200 0.126 0.000 2.476 139 E HA 0.077 4.427 4.350 -0.000 0.000 0.191 139 E C 0.072 176.742 176.600 0.117 0.000 1.064 139 E CA 0.279 56.739 56.400 0.101 0.000 0.866 139 E CB 0.170 29.918 29.700 0.081 0.000 0.952 139 E HN 0.346 nan 8.360 nan 0.000 0.492 140 D N 0.326 120.819 120.400 0.155 0.000 2.621 140 D HA 0.140 4.779 4.640 -0.000 0.000 0.274 140 D C 0.812 177.196 176.300 0.140 0.000 1.215 140 D CA -0.218 53.869 54.000 0.145 0.000 0.810 140 D CB 0.171 41.077 40.800 0.178 0.000 1.248 140 D HN -0.253 nan 8.370 nan 0.000 0.517 141 K N 0.783 121.256 120.400 0.122 0.000 2.052 141 K HA -0.167 4.153 4.320 -0.000 0.000 0.215 141 K C -0.919 175.770 176.600 0.150 0.000 1.053 141 K CA 1.822 58.182 56.287 0.122 0.000 0.934 141 K CB -0.465 32.090 32.500 0.092 0.000 0.717 141 K HN 0.308 nan 8.250 nan 0.000 0.450 142 P HA -0.157 nan 4.420 nan 0.000 0.217 142 P C 0.842 178.350 177.300 0.347 0.000 1.148 142 P CA 1.546 64.805 63.100 0.265 0.000 0.834 142 P CB 0.067 31.893 31.700 0.210 0.000 0.783 143 T N -1.325 113.346 114.554 0.195 0.000 3.054 143 T HA 0.020 4.370 4.350 -0.000 0.000 0.259 143 T C 1.520 176.166 174.700 -0.090 0.000 1.092 143 T CA 0.227 62.338 62.100 0.018 0.000 1.121 143 T CB -0.526 68.224 68.868 -0.196 0.000 0.912 143 T HN -0.019 nan 8.240 nan 0.000 0.489 144 L N 1.930 123.197 121.223 0.074 0.000 2.072 144 L HA 0.109 4.449 4.340 -0.000 0.000 0.205 144 L C 1.693 178.742 176.870 0.299 0.000 1.079 144 L CA 1.739 56.708 54.840 0.215 0.000 0.752 144 L CB -0.698 41.506 42.059 0.241 0.000 0.906 144 L HN 0.073 nan 8.230 nan 0.000 0.436 145 N N -1.298 117.547 118.700 0.243 0.000 2.216 145 N HA -0.167 4.573 4.740 -0.000 0.000 0.183 145 N C 1.649 177.325 175.510 0.277 0.000 1.017 145 N CA 1.480 54.682 53.050 0.253 0.000 0.861 145 N CB -0.396 38.196 38.487 0.174 0.000 0.986 145 N HN 0.397 nan 8.380 nan 0.000 0.428 146 F N 0.367 120.357 119.950 0.066 0.000 2.075 146 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 146 F C 2.030 177.850 175.800 0.034 0.000 1.113 146 F CA 1.280 59.251 58.000 -0.048 0.000 1.218 146 F CB -0.344 38.503 39.000 -0.255 0.000 0.984 146 F HN 0.031 nan 8.300 nan 0.000 0.472 147 F N -0.659 119.443 119.950 0.254 0.000 2.126 147 F HA -0.315 4.212 4.527 -0.000 0.000 0.299 147 F C 2.358 178.292 175.800 0.224 0.000 1.096 147 F CA 1.686 59.786 58.000 0.166 0.000 1.255 147 F CB -0.594 38.452 39.000 0.077 0.000 0.997 147 F HN 0.186 nan 8.300 nan 0.000 0.479 148 Y N 1.138 121.541 120.300 0.172 0.000 2.145 148 Y HA -0.270 4.280 4.550 -0.000 0.000 0.286 148 Y C 2.477 178.201 175.900 -0.292 0.000 1.145 148 Y CA 1.863 59.928 58.100 -0.060 0.000 1.148 148 Y CB -0.732 37.693 38.460 -0.058 0.000 0.981 148 Y HN 0.071 nan 8.280 nan 0.000 0.507 149 Q N 0.458 120.091 119.800 -0.279 0.000 2.084 149 Q HA -0.264 4.076 4.340 -0.000 0.000 0.202 149 Q C 2.328 178.026 176.000 -0.503 0.000 0.978 149 Q CA 2.041 57.666 55.803 -0.297 0.000 0.844 149 Q CB -0.632 28.205 28.738 0.165 0.000 0.898 149 Q HN 0.726 nan 8.270 nan 0.000 0.426 150 Q N 0.335 119.645 119.800 -0.817 0.000 2.050 150 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 150 Q C 2.052 177.673 176.000 -0.631 0.000 0.980 150 Q CA 1.640 56.682 55.803 -1.269 0.000 0.840 150 Q CB 0.142 28.238 28.738 -1.069 0.000 0.898 150 Q HN 0.191 nan 8.270 nan 0.000 0.424 151 V N 1.327 120.921 119.914 -0.535 0.000 2.427 151 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 151 V C 2.399 178.351 176.094 -0.236 0.000 1.051 151 V CA 2.071 64.171 62.300 -0.334 0.000 1.048 151 V CB -0.583 30.961 31.823 -0.464 0.000 0.666 151 V HN 0.376 nan 8.190 nan 0.000 0.456 152 K N 0.670 120.787 120.400 -0.471 0.000 2.097 152 K HA -0.220 4.100 4.320 -0.000 0.000 0.205 152 K C 2.025 178.530 176.600 -0.157 0.000 1.050 152 K CA 1.783 57.848 56.287 -0.370 0.000 0.938 152 K CB -0.198 31.764 32.500 -0.897 0.000 0.718 152 K HN 0.481 nan 8.250 nan 0.000 0.442 153 N N 1.021 119.579 118.700 -0.236 0.000 2.166 153 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 153 N C 1.183 176.619 175.510 -0.123 0.000 1.019 153 N CA 1.778 54.735 53.050 -0.154 0.000 0.856 153 N CB -0.023 38.413 38.487 -0.084 0.000 0.993 153 N HN 0.197 nan 8.380 nan 0.000 0.426 154 D N -1.061 119.276 120.400 -0.105 0.000 2.183 154 D HA -0.150 4.490 4.640 -0.000 0.000 0.203 154 D C 1.501 177.689 176.300 -0.186 0.000 0.969 154 D CA 0.607 54.570 54.000 -0.062 0.000 0.842 154 D CB -0.331 40.531 40.800 0.103 0.000 0.957 154 D HN 0.430 nan 8.370 nan 0.000 0.484 155 Y N 1.393 121.510 120.300 -0.304 0.000 2.089 155 Y HA -0.189 4.360 4.550 -0.000 0.000 0.282 155 Y C 2.148 177.898 175.900 -0.249 0.000 1.139 155 Y CA 1.492 59.356 58.100 -0.393 0.000 1.123 155 Y CB -0.358 37.967 38.460 -0.225 0.000 0.980 155 Y HN -0.210 nan 8.280 nan 0.000 0.493 156 M N -0.475 118.846 119.600 -0.465 0.000 2.267 156 M HA -0.155 4.325 4.480 -0.000 0.000 0.263 156 M C 1.748 177.834 176.300 -0.357 0.000 1.063 156 M CA 1.278 56.287 55.300 -0.485 0.000 1.090 156 M CB -0.911 31.555 32.600 -0.223 0.000 1.392 156 M HN 0.387 nan 8.290 nan 0.000 0.422 157 L N -0.915 120.141 121.223 -0.278 0.000 2.354 157 L HA 0.000 4.340 4.340 -0.000 0.000 0.212 157 L C 1.994 178.750 176.870 -0.190 0.000 1.091 157 L CA 1.349 56.069 54.840 -0.202 0.000 0.828 157 L CB -0.361 41.611 42.059 -0.145 0.000 0.973 157 L HN 0.269 nan 8.230 nan 0.000 0.461 158 E N -0.794 119.267 120.200 -0.230 0.000 2.256 158 E HA 0.172 4.522 4.350 -0.000 0.000 0.198 158 E C 1.556 178.041 176.600 -0.191 0.000 0.908 158 E CA 0.623 56.919 56.400 -0.173 0.000 0.915 158 E CB 0.447 30.083 29.700 -0.107 0.000 0.890 158 E HN 0.453 nan 8.360 nan 0.000 0.484 159 I N -3.154 117.237 120.570 -0.298 0.000 4.240 159 I HA 0.472 4.642 4.170 -0.000 0.000 0.331 159 I C 1.860 177.813 176.117 -0.275 0.000 1.381 159 I CA -0.162 61.009 61.300 -0.216 0.000 1.136 159 I CB 0.721 38.645 38.000 -0.127 0.000 1.137 159 I HN -0.103 nan 8.210 nan 0.000 0.411 160 A N 2.032 124.530 122.820 -0.536 0.000 1.883 160 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 160 A C 1.947 179.411 177.584 -0.199 0.000 1.186 160 A CA 2.360 54.052 52.037 -0.575 0.000 0.624 160 A CB -0.650 17.899 19.000 -0.752 0.000 0.822 160 A HN 0.496 nan 8.150 nan 0.000 0.444 161 D N -0.276 120.027 120.400 -0.162 0.000 2.117 161 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 161 D C 1.784 178.060 176.300 -0.040 0.000 0.987 161 D CA 1.606 55.560 54.000 -0.077 0.000 0.829 161 D CB -0.289 40.465 40.800 -0.076 0.000 0.961 161 D HN 0.847 nan 8.370 nan 0.000 0.460 162 Q N 0.729 120.503 119.800 -0.044 0.000 2.212 162 Q HA 0.180 4.520 4.340 -0.000 0.000 0.213 162 Q C 0.175 176.181 176.000 0.010 0.000 0.874 162 Q CA -0.088 55.707 55.803 -0.014 0.000 0.965 162 Q CB 0.561 29.291 28.738 -0.015 0.000 1.074 162 Q HN 0.008 nan 8.270 nan 0.000 0.473 163 V N 0.745 120.673 119.914 0.023 0.000 2.834 163 V HA 0.223 4.343 4.120 -0.000 0.000 0.313 163 V C -0.125 176.012 176.094 0.070 0.000 1.060 163 V CA -0.664 61.674 62.300 0.063 0.000 0.989 163 V CB 1.767 33.662 31.823 0.121 0.000 1.041 163 V HN 0.296 nan 8.190 nan 0.000 0.459 164 D N 2.711 123.153 120.400 0.071 0.000 2.478 164 D HA -0.046 4.594 4.640 -0.000 0.000 0.234 164 D C 0.910 177.260 176.300 0.083 0.000 1.154 164 D CA 0.759 54.798 54.000 0.066 0.000 0.874 164 D CB 1.077 41.913 40.800 0.060 0.000 1.198 164 D HN 0.770 nan 8.370 nan 0.000 0.455 165 Q N 2.683 122.526 119.800 0.071 0.000 2.014 165 Q HA -0.256 4.084 4.340 -0.000 0.000 0.207 165 Q C 1.653 177.716 176.000 0.104 0.000 0.993 165 Q CA 1.807 57.658 55.803 0.080 0.000 0.850 165 Q CB -0.066 28.704 28.738 0.054 0.000 0.916 165 Q HN 0.630 nan 8.270 nan 0.000 0.417 166 E N -0.363 119.889 120.200 0.088 0.000 2.114 166 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 166 E C 2.055 178.730 176.600 0.125 0.000 1.008 166 E CA 1.533 57.993 56.400 0.100 0.000 0.810 166 E CB -0.050 29.696 29.700 0.077 0.000 0.739 166 E HN 0.449 nan 8.360 nan 0.000 0.456 167 I N 0.867 121.500 120.570 0.105 0.000 2.202 167 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 167 I C 2.590 178.782 176.117 0.124 0.000 1.091 167 I CA 1.323 62.672 61.300 0.082 0.000 1.368 167 I CB -1.663 36.375 38.000 0.063 0.000 1.058 167 I HN 0.133 nan 8.210 nan 0.000 0.410 168 A N 0.627 123.569 122.820 0.203 0.000 2.019 168 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 168 A C 2.425 180.268 177.584 0.433 0.000 1.164 168 A CA 1.146 53.378 52.037 0.326 0.000 0.644 168 A CB -0.627 18.561 19.000 0.314 0.000 0.805 168 A HN 0.391 nan 8.150 nan 0.000 0.449 169 L N -1.033 120.402 121.223 0.354 0.000 2.068 169 L HA -0.127 4.213 4.340 -0.000 0.000 0.204 169 L C 2.589 179.719 176.870 0.434 0.000 1.076 169 L CA 1.424 56.529 54.840 0.442 0.000 0.753 169 L CB -0.387 41.820 42.059 0.247 0.000 0.910 169 L HN 0.316 nan 8.230 nan 0.000 0.439 170 K N 0.206 120.786 120.400 0.299 0.000 2.002 170 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 170 K C 2.081 178.723 176.600 0.070 0.000 1.048 170 K CA 1.295 57.759 56.287 0.296 0.000 0.930 170 K CB -0.285 32.365 32.500 0.252 0.000 0.714 170 K HN 0.197 nan 8.250 nan 0.000 0.438 171 L N 0.110 121.315 121.223 -0.030 0.000 2.083 171 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 171 L C 2.555 179.473 176.870 0.080 0.000 1.083 171 L CA 1.409 56.172 54.840 -0.129 0.000 0.752 171 L CB -0.819 40.953 42.059 -0.479 0.000 0.899 171 L HN 0.388 nan 8.230 nan 0.000 0.433 172 G N -1.111 107.714 108.800 0.042 0.000 2.408 172 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 172 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 172 G C 1.618 176.431 174.900 -0.144 0.000 1.150 172 G CA 0.792 45.694 45.100 -0.330 0.000 0.776 172 G HN 0.371 nan 8.290 nan 0.000 0.542 173 C N 0.137 119.559 119.300 0.204 0.000 2.453 173 C HA 0.116 4.576 4.460 -0.000 0.000 0.277 173 C C 2.888 177.997 174.990 0.197 0.000 1.262 173 C CA 0.382 59.616 59.018 0.360 0.000 1.718 173 C CB -1.028 27.049 27.740 0.563 0.000 2.031 173 C HN 0.435 nan 8.230 nan 0.000 0.480 174 L N 0.881 122.104 121.223 0.000 0.000 2.081 174 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 174 L C 2.713 179.580 176.870 -0.004 0.000 1.080 174 L CA 1.828 56.588 54.840 -0.133 0.000 0.754 174 L CB -0.616 41.294 42.059 -0.250 0.000 0.893 174 L HN 0.356 nan 8.230 nan 0.000 0.433 175 E N 0.860 121.095 120.200 0.059 0.000 2.072 175 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 175 E C 2.028 178.667 176.600 0.066 0.000 0.985 175 E CA 1.446 57.900 56.400 0.090 0.000 0.801 175 E CB -0.252 29.567 29.700 0.198 0.000 0.750 175 E HN 0.441 nan 8.360 nan 0.000 0.452 176 I N 0.171 120.703 120.570 -0.063 0.000 2.226 176 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 176 I C 2.569 178.892 176.117 0.343 0.000 1.100 176 I CA 1.311 62.603 61.300 -0.013 0.000 1.374 176 I CB -0.294 37.608 38.000 -0.163 0.000 1.057 176 I HN 0.103 nan 8.210 nan 0.000 0.413 177 R N 1.299 122.022 120.500 0.373 0.000 2.091 177 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 177 R C 2.360 178.752 176.300 0.155 0.000 1.136 177 R CA 1.671 57.949 56.100 0.296 0.000 0.959 177 R CB -0.502 29.800 30.300 0.003 0.000 0.856 177 R HN 0.234 nan 8.270 nan 0.000 0.437 178 R N -0.829 119.705 120.500 0.057 0.000 2.062 178 R HA -0.007 4.333 4.340 -0.000 0.000 0.226 178 R C 2.203 178.490 176.300 -0.022 0.000 1.125 178 R CA 1.607 57.694 56.100 -0.022 0.000 0.966 178 R CB -0.514 29.707 30.300 -0.132 0.000 0.861 178 R HN 0.289 nan 8.270 nan 0.000 0.433 179 S N -0.474 115.205 115.700 -0.036 0.000 2.423 179 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 179 S C -0.026 174.286 174.600 -0.481 0.000 1.014 179 S CA 0.749 58.806 58.200 -0.238 0.000 0.965 179 S CB -0.003 63.040 63.200 -0.262 0.000 0.785 179 S HN 0.407 nan 8.310 nan 0.000 0.495 180 Y N 0.775 121.127 120.300 0.087 0.000 2.836 180 Y HA 0.445 4.995 4.550 -0.000 0.000 0.359 180 Y C 1.424 177.377 175.900 0.088 0.000 1.060 180 Y CA -0.632 57.517 58.100 0.082 0.000 1.161 180 Y CB 0.188 38.688 38.460 0.067 0.000 1.225 180 Y HN 0.133 nan 8.280 nan 0.000 0.621 181 G N 0.416 109.293 108.800 0.128 0.000 2.421 181 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 181 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 181 G C 1.257 176.229 174.900 0.119 0.000 1.171 181 G CA 0.727 45.891 45.100 0.106 0.000 0.775 181 G HN 0.430 nan 8.290 nan 0.000 0.543 182 E N -0.398 119.871 120.200 0.115 0.000 2.516 182 E HA 0.177 4.527 4.350 -0.000 0.000 0.199 182 E C 1.157 177.827 176.600 0.116 0.000 1.069 182 E CA -0.305 56.156 56.400 0.102 0.000 0.876 182 E CB -0.056 29.695 29.700 0.085 0.000 0.843 182 E HN 0.454 nan 8.360 nan 0.000 0.530 183 M N 0.635 120.327 119.600 0.155 0.000 2.250 183 M HA 0.157 4.637 4.480 -0.000 0.000 0.344 183 M C -0.099 176.278 176.300 0.129 0.000 1.150 183 M CA -0.334 55.046 55.300 0.133 0.000 1.147 183 M CB 0.669 33.355 32.600 0.144 0.000 1.498 183 M HN -0.168 nan 8.290 nan 0.000 0.461 184 R N 1.831 122.387 120.500 0.094 0.000 2.734 184 R HA 0.049 4.389 4.340 -0.000 0.000 0.266 184 R C 1.227 177.618 176.300 0.152 0.000 1.044 184 R CA 0.573 56.731 56.100 0.097 0.000 1.128 184 R CB 0.239 30.577 30.300 0.062 0.000 1.010 184 R HN 1.039 nan 8.270 nan 0.000 0.461 185 G N 1.472 110.366 108.800 0.156 0.000 2.422 185 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 185 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 185 G C 0.811 175.863 174.900 0.254 0.000 1.140 185 G CA 0.593 45.827 45.100 0.225 0.000 0.775 185 G HN 0.730 nan 8.290 nan 0.000 0.545 186 N N 0.466 119.249 118.700 0.139 0.000 2.234 186 N HA 0.358 5.098 4.740 -0.000 0.000 0.227 186 N C 1.665 177.198 175.510 0.038 0.000 1.151 186 N CA 0.494 53.602 53.050 0.098 0.000 0.865 186 N CB 0.254 38.779 38.487 0.063 0.000 1.066 186 N HN 0.140 nan 8.380 nan 0.000 0.515 187 A N 1.029 123.863 122.820 0.023 0.000 1.972 187 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 187 A C 2.146 179.682 177.584 -0.079 0.000 1.169 187 A CA 0.686 52.706 52.037 -0.029 0.000 0.635 187 A CB -0.505 18.474 19.000 -0.035 0.000 0.810 187 A HN 0.326 nan 8.150 nan 0.000 0.446 188 L N -0.477 120.657 121.223 -0.148 0.000 2.376 188 L HA -0.105 4.235 4.340 -0.000 0.000 0.219 188 L C 2.185 179.017 176.870 -0.063 0.000 1.133 188 L CA 0.630 55.383 54.840 -0.145 0.000 0.816 188 L CB -0.489 41.394 42.059 -0.293 0.000 0.933 188 L HN 0.368 nan 8.230 nan 0.000 0.449 189 E N 0.630 120.802 120.200 -0.046 0.000 2.204 189 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 189 E C 0.975 177.552 176.600 -0.039 0.000 0.990 189 E CA 0.655 57.032 56.400 -0.039 0.000 0.821 189 E CB -0.040 29.651 29.700 -0.014 0.000 0.750 189 E HN 0.314 nan 8.360 nan 0.000 0.477 190 K N 1.888 122.273 120.400 -0.026 0.000 2.292 190 K HA 0.020 4.340 4.320 -0.000 0.000 0.290 190 K C 1.003 177.601 176.600 -0.004 0.000 1.083 190 K CA -0.054 56.223 56.287 -0.016 0.000 0.918 190 K CB 0.544 33.037 32.500 -0.011 0.000 1.089 190 K HN -0.230 nan 8.250 nan 0.000 0.473 191 K N 2.181 122.574 120.400 -0.011 0.000 2.207 191 K HA -0.267 4.052 4.320 -0.000 0.000 0.208 191 K C 1.566 178.200 176.600 0.057 0.000 1.046 191 K CA 2.424 58.717 56.287 0.010 0.000 0.929 191 K CB -0.007 32.486 32.500 -0.012 0.000 0.720 191 K HN 0.713 nan 8.250 nan 0.000 0.463 192 S N 0.044 115.762 115.700 0.030 0.000 2.368 192 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 192 S C 1.696 176.308 174.600 0.021 0.000 1.029 192 S CA 1.044 59.260 58.200 0.027 0.000 0.988 192 S CB -0.435 62.772 63.200 0.011 0.000 0.838 192 S HN 0.326 nan 8.310 nan 0.000 0.462 193 N N 0.935 119.639 118.700 0.007 0.000 2.120 193 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 193 N C 1.504 176.994 175.510 -0.033 0.000 1.024 193 N CA 1.615 54.644 53.050 -0.036 0.000 0.852 193 N CB -0.714 37.735 38.487 -0.063 0.000 1.003 193 N HN 0.624 nan 8.380 nan 0.000 0.424 194 Y N 1.959 122.195 120.300 -0.105 0.000 2.181 194 Y HA -0.170 4.380 4.550 -0.000 0.000 0.288 194 Y C 2.492 178.360 175.900 -0.053 0.000 1.146 194 Y CA 1.744 59.787 58.100 -0.095 0.000 1.164 194 Y CB -0.234 38.178 38.460 -0.081 0.000 0.982 194 Y HN 0.130 nan 8.280 nan 0.000 0.515 195 E N -0.634 119.635 120.200 0.114 0.000 2.209 195 E HA -0.194 4.155 4.350 -0.000 0.000 0.196 195 E C 1.998 178.574 176.600 -0.040 0.000 0.993 195 E CA 1.445 57.874 56.400 0.048 0.000 0.819 195 E CB -0.139 29.601 29.700 0.066 0.000 0.745 195 E HN 0.410 nan 8.360 nan 0.000 0.477 196 V N 0.952 120.832 119.914 -0.058 0.000 2.453 196 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 196 V C 2.287 178.332 176.094 -0.081 0.000 1.048 196 V CA 1.210 63.476 62.300 -0.057 0.000 1.049 196 V CB -0.290 31.498 31.823 -0.058 0.000 0.672 196 V HN 0.351 nan 8.190 nan 0.000 0.457 197 L N -0.320 120.803 121.223 -0.167 0.000 2.109 197 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 197 L C 2.529 179.316 176.870 -0.138 0.000 1.086 197 L CA 1.727 56.479 54.840 -0.146 0.000 0.760 197 L CB -0.462 41.435 42.059 -0.271 0.000 0.910 197 L HN 0.395 nan 8.230 nan 0.000 0.437 198 E N 0.287 120.336 120.200 -0.253 0.000 2.107 198 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 198 E C 2.014 178.585 176.600 -0.048 0.000 0.982 198 E CA 0.949 57.257 56.400 -0.154 0.000 0.809 198 E CB 0.335 29.950 29.700 -0.141 0.000 0.756 198 E HN 0.398 nan 8.360 nan 0.000 0.459 199 K N -0.107 120.271 120.400 -0.036 0.000 2.157 199 K HA -0.001 4.319 4.320 -0.000 0.000 0.207 199 K C 1.803 178.400 176.600 -0.005 0.000 1.030 199 K CA 0.921 57.202 56.287 -0.011 0.000 0.965 199 K CB 0.138 32.637 32.500 -0.002 0.000 0.877 199 K HN 0.005 nan 8.250 nan 0.000 0.460 200 D N 0.720 121.118 120.400 -0.003 0.000 2.103 200 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 200 D C 2.054 178.366 176.300 0.020 0.000 0.978 200 D CA 1.136 55.142 54.000 0.010 0.000 0.829 200 D CB -0.146 40.664 40.800 0.016 0.000 0.981 200 D HN -0.053 nan 8.370 nan 0.000 0.464 201 V N -0.198 119.736 119.914 0.034 0.000 2.341 201 V HA 0.253 4.373 4.120 -0.000 0.000 0.240 201 V C 1.148 177.252 176.094 0.016 0.000 1.035 201 V CA 1.052 63.386 62.300 0.057 0.000 1.033 201 V CB -0.617 31.299 31.823 0.156 0.000 0.678 201 V HN 0.439 nan 8.190 nan 0.000 0.464 202 G N -0.047 108.770 108.800 0.028 0.000 3.448 202 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.685 202 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.685 202 G C -0.141 174.788 174.900 0.047 0.000 1.151 202 G CA -0.256 44.849 45.100 0.009 0.000 1.023 202 G HN 0.206 nan 8.290 nan 0.000 0.499 203 L N 1.055 122.356 121.223 0.130 0.000 2.549 203 L HA -0.049 4.290 4.340 -0.000 0.000 0.230 203 L C 2.866 179.905 176.870 0.281 0.000 1.162 203 L CA 1.161 56.203 54.840 0.338 0.000 0.834 203 L CB -0.290 41.951 42.059 0.303 0.000 0.947 203 L HN 0.565 nan 8.230 nan 0.000 0.452 204 R N 0.920 121.461 120.500 0.068 0.000 2.189 204 R HA -0.073 4.266 4.340 -0.000 0.000 0.223 204 R C 2.063 178.278 176.300 -0.142 0.000 1.092 204 R CA 1.061 57.162 56.100 0.001 0.000 0.989 204 R CB -0.157 30.120 30.300 -0.039 0.000 0.876 204 R HN 0.239 nan 8.270 nan 0.000 0.457 205 R N -1.217 119.071 120.500 -0.353 0.000 2.323 205 R HA 0.020 4.360 4.340 -0.000 0.000 0.198 205 R C 0.536 176.311 176.300 -0.875 0.000 0.988 205 R CA 0.904 56.601 56.100 -0.671 0.000 1.041 205 R CB 0.150 29.900 30.300 -0.917 0.000 0.926 205 R HN 0.290 nan 8.270 nan 0.000 0.476 206 F N -2.303 117.567 119.950 -0.134 0.000 2.754 206 F HA 0.270 4.797 4.527 -0.000 0.000 0.316 206 F C 0.327 175.771 175.800 -0.593 0.000 0.959 206 F CA -0.691 57.060 58.000 -0.414 0.000 1.148 206 F CB 0.456 39.047 39.000 -0.683 0.000 0.951 206 F HN -0.232 nan 8.300 nan 0.000 0.625 207 F N 1.423 121.517 119.950 0.241 0.000 2.598 207 F HA 0.568 5.095 4.527 -0.000 0.000 0.327 207 F C -2.481 173.357 175.800 0.063 0.000 1.057 207 F CA -2.919 55.184 58.000 0.173 0.000 0.957 207 F CB 0.703 39.805 39.000 0.170 0.000 1.278 207 F HN -0.393 nan 8.300 nan 0.000 0.484 208 P HA 0.174 nan 4.420 nan 0.000 0.282 208 P C -0.291 177.055 177.300 0.076 0.000 1.249 208 P CA -0.577 62.564 63.100 0.068 0.000 0.806 208 P CB 1.592 33.292 31.700 0.000 0.000 0.984 209 K N 0.852 121.266 120.400 0.023 0.000 2.113 209 K HA -0.141 4.178 4.320 -0.000 0.000 0.208 209 K C 1.519 178.129 176.600 0.016 0.000 1.047 209 K CA 2.137 58.434 56.287 0.017 0.000 0.928 209 K CB -1.084 31.410 32.500 -0.009 0.000 0.716 209 K HN 0.395 nan 8.250 nan 0.000 0.446 210 S N 0.505 116.209 115.700 0.007 0.000 2.595 210 S HA -0.010 4.459 4.470 -0.000 0.000 0.235 210 S C 1.548 176.161 174.600 0.022 0.000 0.974 210 S CA 0.327 58.531 58.200 0.007 0.000 0.942 210 S CB -0.110 63.088 63.200 -0.004 0.000 0.766 210 S HN 0.398 nan 8.310 nan 0.000 0.536 211 L N 0.127 121.374 121.223 0.040 0.000 2.515 211 L HA 0.438 4.778 4.340 -0.000 0.000 0.202 211 L C 1.777 178.656 176.870 0.015 0.000 1.056 211 L CA 0.760 55.626 54.840 0.043 0.000 0.847 211 L CB -0.841 41.277 42.059 0.098 0.000 1.131 211 L HN 0.334 nan 8.230 nan 0.000 0.484 212 L N 0.377 121.617 121.223 0.029 0.000 2.265 212 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 212 L C 1.836 178.710 176.870 0.007 0.000 1.117 212 L CA 0.919 55.767 54.840 0.014 0.000 0.782 212 L CB -0.352 41.733 42.059 0.043 0.000 0.914 212 L HN 0.291 nan 8.230 nan 0.000 0.441 213 D N -0.898 119.507 120.400 0.008 0.000 2.290 213 D HA -0.082 4.558 4.640 -0.000 0.000 0.224 213 D C 2.075 178.375 176.300 0.000 0.000 0.967 213 D CA 1.330 55.332 54.000 0.003 0.000 0.893 213 D CB -0.170 40.631 40.800 0.002 0.000 1.037 213 D HN 0.165 nan 8.370 nan 0.000 0.477 214 S N 0.378 116.079 115.700 0.001 0.000 2.889 214 S HA 0.144 4.614 4.470 -0.000 0.000 0.235 214 S C 0.375 174.973 174.600 -0.004 0.000 0.978 214 S CA -0.321 57.879 58.200 0.000 0.000 1.010 214 S CB -0.544 62.659 63.200 0.004 0.000 0.799 214 S HN 0.052 nan 8.310 nan 0.000 0.534 215 V N -0.008 119.902 119.914 -0.007 0.000 3.167 215 V HA 0.443 4.563 4.120 -0.000 0.000 0.293 215 V C -1.754 174.333 176.094 -0.012 0.000 1.379 215 V CA -1.186 61.107 62.300 -0.012 0.000 1.019 215 V CB 2.103 33.913 31.823 -0.021 0.000 1.115 215 V HN 0.340 nan 8.190 nan 0.000 0.442 216 K N 3.573 123.965 120.400 -0.014 0.000 2.368 216 K HA 0.573 4.893 4.320 -0.000 0.000 0.282 216 K C 1.084 177.677 176.600 -0.010 0.000 1.035 216 K CA 0.574 56.854 56.287 -0.011 0.000 0.973 216 K CB 0.812 33.303 32.500 -0.015 0.000 0.957 216 K HN 0.870 nan 8.250 nan 0.000 0.474 217 A N 2.892 125.714 122.820 0.003 0.000 2.194 217 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 217 A C 1.943 179.528 177.584 0.002 0.000 1.162 217 A CA 1.759 53.810 52.037 0.023 0.000 0.674 217 A CB -0.399 18.624 19.000 0.039 0.000 0.789 217 A HN 0.780 nan 8.150 nan 0.000 0.470 218 K N -1.744 118.641 120.400 -0.026 0.000 2.214 218 K HA 0.000 4.320 4.320 -0.000 0.000 0.201 218 K C 1.839 178.393 176.600 -0.076 0.000 1.049 218 K CA 1.170 57.422 56.287 -0.058 0.000 0.978 218 K CB 0.037 32.511 32.500 -0.044 0.000 0.842 218 K HN 0.346 nan 8.250 nan 0.000 0.474 219 T N 2.012 116.535 114.554 -0.053 0.000 2.857 219 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 219 T C 1.591 176.253 174.700 -0.064 0.000 1.048 219 T CA 0.878 62.946 62.100 -0.053 0.000 1.139 219 T CB -0.091 68.755 68.868 -0.035 0.000 0.874 219 T HN 0.092 nan 8.240 nan 0.000 0.455 220 L N 1.802 122.991 121.223 -0.057 0.000 1.994 220 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 220 L C 2.519 179.340 176.870 -0.081 0.000 1.071 220 L CA 1.773 56.575 54.840 -0.063 0.000 0.745 220 L CB -0.610 41.428 42.059 -0.035 0.000 0.892 220 L HN 0.038 nan 8.230 nan 0.000 0.431 221 R N -0.123 120.294 120.500 -0.138 0.000 2.103 221 R HA -0.210 4.130 4.340 -0.000 0.000 0.242 221 R C 2.230 178.332 176.300 -0.331 0.000 1.142 221 R CA 1.992 57.819 56.100 -0.455 0.000 0.960 221 R CB -0.173 29.640 30.300 -0.811 0.000 0.858 221 R HN 0.450 nan 8.270 nan 0.000 0.439 222 K N 0.148 120.424 120.400 -0.207 0.000 2.155 222 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 222 K C 2.209 178.766 176.600 -0.073 0.000 1.052 222 K CA 0.964 57.171 56.287 -0.133 0.000 0.948 222 K CB -0.048 32.392 32.500 -0.100 0.000 0.728 222 K HN 0.210 nan 8.250 nan 0.000 0.448 223 L N 0.787 121.974 121.223 -0.060 0.000 2.056 223 L HA -0.144 4.195 4.340 -0.000 0.000 0.207 223 L C 2.304 179.184 176.870 0.016 0.000 1.078 223 L CA 1.053 55.879 54.840 -0.022 0.000 0.749 223 L CB -0.233 41.807 42.059 -0.031 0.000 0.901 223 L HN 0.158 nan 8.230 nan 0.000 0.433 224 I N -0.720 119.854 120.570 0.007 0.000 2.252 224 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 224 I C 2.592 178.799 176.117 0.151 0.000 1.102 224 I CA 1.240 62.601 61.300 0.102 0.000 1.385 224 I CB -0.212 37.868 38.000 0.133 0.000 1.064 224 I HN 0.335 nan 8.210 nan 0.000 0.414 225 Q N 0.462 120.294 119.800 0.053 0.000 2.061 225 Q HA -0.286 4.054 4.340 -0.000 0.000 0.204 225 Q C 2.225 178.286 176.000 0.102 0.000 0.984 225 Q CA 1.977 57.811 55.803 0.051 0.000 0.846 225 Q CB -0.223 28.484 28.738 -0.052 0.000 0.902 225 Q HN 0.658 nan 8.270 nan 0.000 0.421 226 Q N -0.545 119.289 119.800 0.056 0.000 2.245 226 Q HA -0.038 4.302 4.340 -0.000 0.000 0.201 226 Q C 1.617 177.645 176.000 0.047 0.000 0.955 226 Q CA 1.456 57.283 55.803 0.041 0.000 0.870 226 Q CB -0.145 28.597 28.738 0.007 0.000 0.945 226 Q HN 0.111 nan 8.270 nan 0.000 0.461 227 T N 0.936 115.548 114.554 0.096 0.000 2.812 227 T HA -0.094 4.256 4.350 -0.000 0.000 0.264 227 T C 1.168 175.943 174.700 0.125 0.000 1.042 227 T CA 1.056 63.218 62.100 0.103 0.000 1.140 227 T CB -0.365 68.627 68.868 0.207 0.000 0.870 227 T HN 0.336 nan 8.240 nan 0.000 0.445 228 F N 2.324 122.336 119.950 0.103 0.000 2.202 228 F HA -0.081 4.446 4.527 -0.000 0.000 0.301 228 F C 2.419 178.239 175.800 0.033 0.000 1.082 228 F CA 0.983 59.072 58.000 0.147 0.000 1.313 228 F CB -0.129 38.951 39.000 0.133 0.000 1.024 228 F HN -0.100 nan 8.300 nan 0.000 0.495 229 R N 1.111 121.681 120.500 0.117 0.000 2.134 229 R HA -0.282 4.058 4.340 -0.000 0.000 0.248 229 R C 2.295 178.487 176.300 -0.181 0.000 1.143 229 R CA 2.411 58.513 56.100 0.002 0.000 0.957 229 R CB -0.833 29.464 30.300 -0.006 0.000 0.867 229 R HN 0.639 nan 8.270 nan 0.000 0.441 230 Q N -1.673 117.897 119.800 -0.384 0.000 2.435 230 Q HA -0.080 4.259 4.340 -0.000 0.000 0.207 230 Q C 0.816 176.447 176.000 -0.616 0.000 0.956 230 Q CA 1.170 56.642 55.803 -0.550 0.000 0.917 230 Q CB 0.046 28.334 28.738 -0.750 0.000 0.997 230 Q HN 0.472 nan 8.270 nan 0.000 0.497 231 F N -0.355 119.458 119.950 -0.228 0.000 2.661 231 F HA 0.494 5.021 4.527 -0.000 0.000 0.306 231 F C 1.957 177.510 175.800 -0.412 0.000 1.094 231 F CA -0.277 57.551 58.000 -0.287 0.000 1.254 231 F CB 0.463 39.280 39.000 -0.305 0.000 1.040 231 F HN 0.111 nan 8.300 nan 0.000 0.562 232 A N 1.648 124.288 122.820 -0.299 0.000 1.940 232 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 232 A C 2.254 179.806 177.584 -0.054 0.000 1.176 232 A CA 2.224 54.132 52.037 -0.214 0.000 0.631 232 A CB -0.690 18.292 19.000 -0.030 0.000 0.814 232 A HN 0.505 nan 8.150 nan 0.000 0.446 233 N N -0.199 118.483 118.700 -0.031 0.000 2.300 233 N HA -0.019 4.721 4.740 -0.000 0.000 0.179 233 N C 0.314 175.833 175.510 0.015 0.000 1.016 233 N CA 0.266 53.319 53.050 0.005 0.000 0.876 233 N CB -0.772 37.719 38.487 0.005 0.000 0.979 233 N HN 0.259 nan 8.380 nan 0.000 0.432 234 L N 2.962 124.196 121.223 0.018 0.000 2.543 234 L HA -0.024 4.316 4.340 -0.000 0.000 0.285 234 L C 0.763 177.641 176.870 0.012 0.000 1.236 234 L CA 0.230 55.084 54.840 0.022 0.000 0.871 234 L CB -0.490 41.589 42.059 0.033 0.000 1.121 234 L HN 0.408 nan 8.230 nan 0.000 0.501 235 N N 2.032 120.739 118.700 0.011 0.000 2.495 235 N HA 0.355 5.095 4.740 -0.000 0.000 0.294 235 N C 0.799 176.301 175.510 -0.013 0.000 1.276 235 N CA -0.497 52.559 53.050 0.010 0.000 0.973 235 N CB 0.414 38.910 38.487 0.015 0.000 1.143 235 N HN 0.335 nan 8.380 nan 0.000 0.589 236 R N -0.544 119.945 120.500 -0.018 0.000 2.082 236 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 236 R C 1.795 178.047 176.300 -0.080 0.000 1.136 236 R CA 1.655 57.721 56.100 -0.057 0.000 0.935 236 R CB -0.527 29.747 30.300 -0.043 0.000 0.842 236 R HN 0.754 nan 8.270 nan 0.000 0.430 237 E N 1.100 121.281 120.200 -0.033 0.000 2.085 237 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 237 E C 1.763 178.362 176.600 -0.002 0.000 0.994 237 E CA 1.403 57.798 56.400 -0.009 0.000 0.801 237 E CB 0.135 29.850 29.700 0.025 0.000 0.743 237 E HN 0.398 nan 8.360 nan 0.000 0.453 238 E N -0.043 120.157 120.200 -0.000 0.000 2.110 238 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 238 E C 2.266 178.856 176.600 -0.017 0.000 0.988 238 E CA 1.110 57.517 56.400 0.012 0.000 0.804 238 E CB 0.007 29.718 29.700 0.020 0.000 0.745 238 E HN 0.110 nan 8.360 nan 0.000 0.458 239 S N 1.028 116.688 115.700 -0.066 0.000 2.356 239 S HA -0.135 4.335 4.470 -0.000 0.000 0.223 239 S C 2.079 176.578 174.600 -0.167 0.000 1.032 239 S CA 0.828 58.950 58.200 -0.130 0.000 1.005 239 S CB -0.195 62.916 63.200 -0.149 0.000 0.867 239 S HN 0.186 nan 8.310 nan 0.000 0.449 240 I N 1.565 121.984 120.570 -0.253 0.000 2.127 240 I HA -0.218 3.952 4.170 -0.000 0.000 0.241 240 I C 2.154 178.309 176.117 0.064 0.000 1.075 240 I CA 1.252 62.332 61.300 -0.367 0.000 1.334 240 I CB -0.483 37.300 38.000 -0.362 0.000 1.040 240 I HN 0.234 nan 8.210 nan 0.000 0.405 241 L N 0.450 121.771 121.223 0.164 0.000 2.042 241 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 241 L C 2.606 179.617 176.870 0.235 0.000 1.076 241 L CA 1.338 56.350 54.840 0.286 0.000 0.749 241 L CB -0.652 41.507 42.059 0.166 0.000 0.893 241 L HN 0.218 nan 8.230 nan 0.000 0.432 242 K N 0.451 120.912 120.400 0.101 0.000 2.097 242 K HA -0.217 4.102 4.320 -0.000 0.000 0.205 242 K C 1.957 178.566 176.600 0.015 0.000 1.050 242 K CA 1.415 57.725 56.287 0.040 0.000 0.938 242 K CB -0.560 31.903 32.500 -0.061 0.000 0.718 242 K HN 0.137 nan 8.250 nan 0.000 0.442 243 F N -0.034 119.813 119.950 -0.171 0.000 2.095 243 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 243 F C 1.558 177.251 175.800 -0.178 0.000 1.104 243 F CA 1.751 59.603 58.000 -0.246 0.000 1.232 243 F CB -0.310 38.522 39.000 -0.280 0.000 0.987 243 F HN 0.038 nan 8.300 nan 0.000 0.475 244 F N 0.612 120.710 119.950 0.247 0.000 2.134 244 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 244 F C 2.624 178.561 175.800 0.229 0.000 1.097 244 F CA 1.684 59.808 58.000 0.205 0.000 1.264 244 F CB -0.805 38.347 39.000 0.252 0.000 1.001 244 F HN 0.035 nan 8.300 nan 0.000 0.479 245 E N 0.831 121.233 120.200 0.336 0.000 2.118 245 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 245 E C 2.176 178.849 176.600 0.123 0.000 0.992 245 E CA 1.473 58.001 56.400 0.212 0.000 0.804 245 E CB -0.214 29.573 29.700 0.144 0.000 0.741 245 E HN 0.461 nan 8.360 nan 0.000 0.458 246 I N 0.311 120.893 120.570 0.020 0.000 2.406 246 I HA -0.194 3.976 4.170 -0.000 0.000 0.249 246 I C 2.389 178.462 176.117 -0.072 0.000 1.122 246 I CA 0.215 61.482 61.300 -0.055 0.000 1.431 246 I CB 0.004 37.909 38.000 -0.159 0.000 1.087 246 I HN 0.208 nan 8.210 nan 0.000 0.424 247 L N 0.634 121.788 121.223 -0.116 0.000 2.131 247 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 247 L C 2.712 179.746 176.870 0.273 0.000 1.087 247 L CA 1.799 56.630 54.840 -0.015 0.000 0.767 247 L CB -0.518 41.453 42.059 -0.147 0.000 0.917 247 L HN 0.270 nan 8.230 nan 0.000 0.441 248 S N 0.542 116.464 115.700 0.370 0.000 2.365 248 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 248 S C -0.307 174.320 174.600 0.044 0.000 1.039 248 S CA 1.300 59.586 58.200 0.143 0.000 1.033 248 S CB -2.489 60.776 63.200 0.108 0.000 0.887 248 S HN 0.487 nan 8.310 nan 0.000 0.447 249 P HA 0.092 nan 4.420 nan 0.000 0.228 249 P C 1.216 178.549 177.300 0.055 0.000 1.151 249 P CA 0.790 63.914 63.100 0.040 0.000 0.770 249 P CB 0.003 31.727 31.700 0.041 0.000 0.786 250 V N -2.854 117.120 119.914 0.098 0.000 3.502 250 V HA 0.289 4.409 4.120 -0.000 0.000 0.288 250 V C -0.665 175.570 176.094 0.235 0.000 1.461 250 V CA -0.261 62.116 62.300 0.129 0.000 1.029 250 V CB -0.055 31.838 31.823 0.116 0.000 0.843 250 V HN -0.064 nan 8.190 nan 0.000 0.438 251 Y N 1.491 121.827 120.300 0.058 0.000 2.399 251 Y HA 0.640 5.190 4.550 -0.000 0.000 0.327 251 Y C -0.671 175.225 175.900 -0.008 0.000 1.111 251 Y CA -1.382 56.770 58.100 0.086 0.000 1.047 251 Y CB 1.200 39.779 38.460 0.200 0.000 1.259 251 Y HN -0.032 nan 8.280 nan 0.000 0.434 252 R N 6.809 126.996 120.500 -0.523 0.000 2.198 252 R HA 0.271 4.611 4.340 -0.000 0.000 0.339 252 R C -0.583 175.305 176.300 -0.687 0.000 1.020 252 R CA -0.361 55.382 56.100 -0.595 0.000 0.864 252 R CB -0.402 29.687 30.300 -0.352 0.000 1.105 252 R HN 0.775 nan 8.270 nan 0.000 0.463 253 F N -0.523 119.297 119.950 -0.217 0.000 2.688 253 F HA 0.269 4.795 4.527 -0.000 0.000 0.310 253 F C 0.677 176.494 175.800 0.028 0.000 1.098 253 F CA -0.918 57.016 58.000 -0.109 0.000 1.228 253 F CB 0.232 39.260 39.000 0.047 0.000 1.042 253 F HN 0.271 nan 8.300 nan 0.000 0.557 254 D N 1.099 121.404 120.400 -0.158 0.000 2.363 254 D HA 0.129 4.768 4.640 -0.000 0.000 0.214 254 D C 0.167 176.433 176.300 -0.057 0.000 1.093 254 D CA 0.077 54.034 54.000 -0.071 0.000 0.837 254 D CB 0.124 40.978 40.800 0.090 0.000 0.948 254 D HN 0.606 nan 8.370 nan 0.000 0.507 255 K N -1.104 119.251 120.400 -0.074 0.000 2.607 255 K HA 0.482 4.802 4.320 -0.000 0.000 0.287 255 K C -1.501 175.061 176.600 -0.064 0.000 0.996 255 K CA -0.856 55.408 56.287 -0.039 0.000 0.876 255 K CB 1.716 34.186 32.500 -0.050 0.000 1.496 255 K HN -0.162 nan 8.250 nan 0.000 0.415 256 E N 0.979 121.159 120.200 -0.034 0.000 2.248 256 E HA 0.442 4.792 4.350 -0.000 0.000 0.267 256 E C -1.136 175.303 176.600 -0.267 0.000 0.877 256 E CA -1.051 55.252 56.400 -0.162 0.000 0.759 256 E CB 2.179 31.831 29.700 -0.078 0.000 1.182 256 E HN 0.551 nan 8.360 nan 0.000 0.418 257 C N 2.211 121.219 119.300 -0.486 0.000 2.454 257 C HA 0.668 5.128 4.460 -0.000 0.000 0.336 257 C C -0.853 173.697 174.990 -0.732 0.000 1.189 257 C CA -0.768 58.028 59.018 -0.370 0.000 1.877 257 C CB -0.155 27.481 27.740 -0.173 0.000 2.348 257 C HN 0.609 nan 8.230 nan 0.000 0.508 258 F N 0.786 120.754 119.950 0.030 0.000 2.573 258 F HA 0.407 4.934 4.527 -0.000 0.000 0.316 258 F C 0.095 175.915 175.800 0.033 0.000 1.148 258 F CA -0.760 57.261 58.000 0.034 0.000 0.940 258 F CB 1.109 40.130 39.000 0.035 0.000 1.214 258 F HN 0.350 nan 8.300 nan 0.000 0.448 259 K N 3.379 123.883 120.400 0.174 0.000 2.312 259 K HA 0.652 4.972 4.320 -0.000 0.000 0.287 259 K C -0.511 176.161 176.600 0.121 0.000 1.062 259 K CA -0.263 56.093 56.287 0.116 0.000 0.934 259 K CB 0.776 33.321 32.500 0.075 0.000 1.027 259 K HN 0.866 nan 8.250 nan 0.000 0.478 260 C N -0.597 118.759 119.300 0.094 0.000 3.263 260 C HA 0.849 5.309 4.460 -0.000 0.000 0.369 260 C C -1.285 173.731 174.990 0.043 0.000 1.634 260 C CA -1.262 57.798 59.018 0.071 0.000 1.143 260 C CB 0.641 28.426 27.740 0.074 0.000 1.910 260 C HN 0.767 nan 8.230 nan 0.000 0.425 261 A N 0.198 123.036 122.820 0.030 0.000 2.413 261 A HA 0.901 5.220 4.320 -0.000 0.000 0.307 261 A C -1.248 176.338 177.584 0.004 0.000 1.087 261 A CA -0.600 51.445 52.037 0.014 0.000 0.750 261 A CB 0.962 19.974 19.000 0.019 0.000 1.296 261 A HN 1.008 nan 8.150 nan 0.000 0.423 262 L N 1.129 122.344 121.223 -0.014 0.000 2.334 262 L HA 0.841 5.181 4.340 -0.000 0.000 0.273 262 L C 0.581 177.451 176.870 -0.001 0.000 1.013 262 L CA -0.224 54.605 54.840 -0.017 0.000 0.816 262 L CB 1.947 43.974 42.059 -0.053 0.000 1.278 262 L HN 1.344 nan 8.230 nan 0.000 0.431 263 G N 0.619 109.425 108.800 0.009 0.000 2.484 263 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.685 263 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.685 263 G C -0.041 174.871 174.900 0.021 0.000 1.294 263 G CA -0.144 44.972 45.100 0.027 0.000 0.879 263 G HN 0.744 nan 8.290 nan 0.000 0.646 264 S N -1.755 113.958 115.700 0.021 0.000 2.520 264 S HA 0.372 4.841 4.470 -0.000 0.000 0.219 264 S C 1.856 176.437 174.600 -0.031 0.000 1.028 264 S CA 1.447 59.647 58.200 -0.001 0.000 0.921 264 S CB 0.391 63.593 63.200 0.004 0.000 0.844 264 S HN 2.045 nan 8.310 nan 0.000 0.495 265 S N -0.868 114.817 115.700 -0.024 0.000 2.930 265 S HA 0.314 4.784 4.470 -0.000 0.000 0.253 265 S C -0.027 174.408 174.600 -0.275 0.000 1.083 265 S CA -0.545 57.565 58.200 -0.150 0.000 0.836 265 S CB -0.590 62.543 63.200 -0.112 0.000 0.814 265 S HN 0.558 nan 8.310 nan 0.000 0.467 266 W N 2.404 123.697 121.300 -0.012 0.000 1.689 266 W HA 0.608 5.268 4.660 -0.000 0.000 0.294 266 W C -1.057 175.449 176.519 -0.021 0.000 0.824 266 W CA -1.086 56.250 57.345 -0.015 0.000 2.398 266 W CB -0.011 29.439 29.460 -0.016 0.000 2.375 266 W HN 0.034 nan 8.180 nan 0.000 0.478 267 I N 2.633 123.282 120.570 0.131 0.000 3.184 267 I HA -0.242 3.927 4.170 -0.000 0.000 0.333 267 I C 0.338 176.506 176.117 0.085 0.000 1.214 267 I CA 1.060 62.407 61.300 0.079 0.000 1.465 267 I CB -0.119 37.904 38.000 0.037 0.000 1.308 267 I HN 0.050 nan 8.210 nan 0.000 0.525 268 I N 6.093 126.686 120.570 0.040 0.000 2.418 268 I HA 0.213 4.383 4.170 -0.000 0.000 0.287 268 I C 0.238 176.347 176.117 -0.013 0.000 1.008 268 I CA -0.468 60.837 61.300 0.010 0.000 1.104 268 I CB 1.400 39.380 38.000 -0.033 0.000 1.264 268 I HN 0.406 nan 8.210 nan 0.000 0.438 269 S N 5.434 121.134 115.700 0.000 0.000 2.531 269 S HA 0.527 4.997 4.470 -0.000 0.000 0.279 269 S C 0.174 174.766 174.600 -0.012 0.000 1.305 269 S CA -0.394 57.808 58.200 0.004 0.000 1.058 269 S CB 0.731 63.942 63.200 0.018 0.000 0.899 269 S HN 0.531 nan 8.310 nan 0.000 0.493 270 V N 1.454 121.367 119.914 -0.002 0.000 3.181 270 V HA 0.715 4.835 4.120 -0.000 0.000 0.307 270 V C -1.178 174.951 176.094 0.058 0.000 1.310 270 V CA -1.084 61.219 62.300 0.006 0.000 1.067 270 V CB 2.079 33.858 31.823 -0.073 0.000 1.081 270 V HN 0.729 nan 8.190 nan 0.000 0.453 271 E N 0.837 121.096 120.200 0.098 0.000 2.182 271 E HA 0.577 4.927 4.350 -0.000 0.000 0.258 271 E C -1.302 175.386 176.600 0.146 0.000 0.879 271 E CA -0.685 55.780 56.400 0.109 0.000 0.754 271 E CB 1.560 31.307 29.700 0.079 0.000 1.162 271 E HN 0.761 nan 8.360 nan 0.000 0.419 272 L N 3.012 124.337 121.223 0.170 0.000 2.397 272 L HA 0.519 4.859 4.340 -0.000 0.000 0.271 272 L C -0.010 176.965 176.870 0.175 0.000 1.148 272 L CA -0.448 54.505 54.840 0.187 0.000 0.825 272 L CB 1.213 43.397 42.059 0.208 0.000 1.117 272 L HN 0.598 nan 8.230 nan 0.000 0.456 273 A N 5.763 128.650 122.820 0.111 0.000 2.319 273 A HA 0.769 5.089 4.320 -0.000 0.000 0.310 273 A C -0.715 176.903 177.584 0.058 0.000 1.152 273 A CA -0.433 51.639 52.037 0.059 0.000 0.783 273 A CB 0.772 19.770 19.000 -0.004 0.000 1.184 273 A HN 0.642 nan 8.150 nan 0.000 0.474 274 I N 2.516 123.152 120.570 0.110 0.000 2.439 274 I HA 0.671 4.841 4.170 -0.000 0.000 0.285 274 I C 0.463 176.634 176.117 0.090 0.000 1.021 274 I CA -0.267 61.106 61.300 0.120 0.000 1.091 274 I CB 2.153 40.310 38.000 0.261 0.000 1.242 274 I HN 0.808 nan 8.210 nan 0.000 0.439 275 G N 6.104 114.915 108.800 0.018 0.000 2.576 275 G HA2 0.407 4.366 3.960 -0.000 0.000 0.290 275 G HA3 0.407 4.366 3.960 -0.000 0.000 0.290 275 G C -2.694 172.209 174.900 0.005 0.000 1.442 275 G CA -0.634 44.473 45.100 0.012 0.000 0.792 275 G HN 0.270 nan 8.290 nan 0.000 0.491 276 P HA -0.127 nan 4.420 nan 0.000 0.216 276 P C 0.998 178.359 177.300 0.102 0.000 1.153 276 P CA 1.405 64.615 63.100 0.183 0.000 0.858 276 P CB 0.334 32.201 31.700 0.278 0.000 0.789 277 E N 0.232 120.480 120.200 0.081 0.000 2.208 277 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 277 E C 1.687 178.272 176.600 -0.024 0.000 0.988 277 E CA 1.017 57.433 56.400 0.027 0.000 0.828 277 E CB -0.326 29.392 29.700 0.030 0.000 0.763 277 E HN 0.593 nan 8.360 nan 0.000 0.478 278 E N 0.022 120.189 120.200 -0.054 0.000 2.562 278 E HA 0.171 4.521 4.350 -0.000 0.000 0.214 278 E C 1.206 177.691 176.600 -0.192 0.000 0.979 278 E CA 0.555 56.910 56.400 -0.076 0.000 1.002 278 E CB 0.127 29.783 29.700 -0.073 0.000 1.048 278 E HN 0.044 nan 8.360 nan 0.000 0.488 279 G N 2.615 111.185 108.800 -0.383 0.000 2.629 279 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.313 279 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.313 279 G C 0.031 174.490 174.900 -0.736 0.000 1.217 279 G CA 0.623 45.095 45.100 -1.046 0.000 0.994 279 G HN 0.304 nan 8.290 nan 0.000 0.549 280 I N 1.684 121.863 120.570 -0.651 0.000 2.339 280 I HA 0.597 4.767 4.170 -0.000 0.000 0.290 280 I C 0.102 176.041 176.117 -0.297 0.000 0.994 280 I CA -0.257 60.839 61.300 -0.340 0.000 1.191 280 I CB 1.725 39.566 38.000 -0.265 0.000 1.343 280 I HN 0.473 nan 8.210 nan 0.000 0.458 281 S N 4.191 119.802 115.700 -0.148 0.000 2.705 281 S HA 0.686 5.156 4.470 -0.000 0.000 0.280 281 S C -1.482 173.135 174.600 0.029 0.000 1.174 281 S CA -0.668 57.461 58.200 -0.119 0.000 0.823 281 S CB 2.124 65.225 63.200 -0.166 0.000 1.162 281 S HN 0.528 nan 8.310 nan 0.000 0.487 282 Y N -0.380 119.894 120.300 -0.044 0.000 2.492 282 Y HA 0.830 5.380 4.550 -0.000 0.000 0.346 282 Y C -1.527 174.365 175.900 -0.014 0.000 0.997 282 Y CA -1.428 56.662 58.100 -0.017 0.000 1.025 282 Y CB 0.123 38.575 38.460 -0.013 0.000 1.263 282 Y HN 0.319 nan 8.280 nan 0.000 0.454 283 L N 2.862 124.166 121.223 0.136 0.000 2.436 283 L HA 0.525 4.865 4.340 -0.000 0.000 0.265 283 L C 1.070 178.024 176.870 0.140 0.000 1.168 283 L CA 0.666 55.542 54.840 0.060 0.000 0.815 283 L CB 1.272 43.362 42.059 0.051 0.000 1.109 283 L HN 1.117 nan 8.230 nan 0.000 0.462 284 T N -3.280 111.309 114.554 0.059 0.000 3.426 284 T HA 0.280 4.629 4.350 -0.000 0.000 0.195 284 T C 0.404 175.131 174.700 0.044 0.000 0.963 284 T CA -0.377 61.773 62.100 0.084 0.000 1.154 284 T CB -0.066 68.837 68.868 0.058 0.000 1.377 284 T HN 0.373 nan 8.240 nan 0.000 0.342 285 D N 0.773 121.184 120.400 0.018 0.000 2.403 285 D HA 0.272 4.912 4.640 -0.000 0.000 0.278 285 D C 1.106 177.409 176.300 0.005 0.000 1.230 285 D CA -0.506 53.501 54.000 0.011 0.000 1.062 285 D CB 1.043 41.844 40.800 0.002 0.000 1.119 285 D HN 0.235 nan 8.370 nan 0.000 0.557 286 K N -0.178 120.223 120.400 0.002 0.000 2.107 286 K HA 0.031 4.351 4.320 -0.000 0.000 0.211 286 K C 1.746 178.341 176.600 -0.009 0.000 1.024 286 K CA 0.554 56.840 56.287 -0.001 0.000 0.953 286 K CB -0.526 31.975 32.500 0.002 0.000 0.831 286 K HN 0.371 nan 8.250 nan 0.000 0.454 287 G N 0.885 109.680 108.800 -0.009 0.000 2.920 287 G HA2 0.146 4.106 3.960 -0.000 0.000 0.208 287 G HA3 0.146 4.106 3.960 -0.000 0.000 0.208 287 G C 0.334 175.222 174.900 -0.020 0.000 1.159 287 G CA 0.365 45.457 45.100 -0.013 0.000 0.784 287 G HN 0.461 nan 8.290 nan 0.000 0.535 288 A N 0.270 123.077 122.820 -0.022 0.000 2.366 288 A HA 0.375 4.695 4.320 -0.000 0.000 0.250 288 A C 0.319 177.876 177.584 -0.045 0.000 1.099 288 A CA -0.335 51.683 52.037 -0.031 0.000 0.794 288 A CB 0.167 19.150 19.000 -0.029 0.000 1.056 288 A HN 0.480 nan 8.150 nan 0.000 0.499 289 N N 0.779 119.445 118.700 -0.056 0.000 2.499 289 N HA 0.394 5.134 4.740 -0.000 0.000 0.281 289 N C -2.670 172.777 175.510 -0.104 0.000 1.098 289 N CA -1.088 51.920 53.050 -0.070 0.000 0.979 289 N CB 0.477 38.925 38.487 -0.065 0.000 1.121 289 N HN 0.414 nan 8.380 nan 0.000 0.466 290 P HA 0.038 nan 4.420 nan 0.000 0.269 290 P C -0.684 176.468 177.300 -0.247 0.000 1.209 290 P CA 0.096 63.090 63.100 -0.177 0.000 0.776 290 P CB 0.513 32.135 31.700 -0.131 0.000 0.876 291 T N 1.712 115.980 114.554 -0.476 0.000 2.749 291 T HA 0.126 4.476 4.350 -0.000 0.000 0.295 291 T C -0.005 174.487 174.700 -0.348 0.000 0.936 291 T CA -0.095 61.711 62.100 -0.490 0.000 1.060 291 T CB -0.267 68.082 68.868 -0.865 0.000 0.904 291 T HN 0.408 nan 8.240 nan 0.000 0.500 292 H N 2.936 121.869 119.070 -0.227 0.000 2.815 292 H HA 0.252 4.808 4.556 -0.000 0.000 0.350 292 H C 0.417 175.692 175.328 -0.088 0.000 1.080 292 H CA 0.080 56.034 56.048 -0.156 0.000 1.433 292 H CB 0.396 30.078 29.762 -0.133 0.000 1.432 292 H HN 0.552 nan 8.280 nan 0.000 0.592 293 L N 3.317 124.142 121.223 -0.663 0.000 2.614 293 L HA 0.527 4.867 4.340 -0.000 0.000 0.185 293 L C 0.321 176.880 176.870 -0.519 0.000 1.098 293 L CA 0.504 55.132 54.840 -0.354 0.000 0.852 293 L CB 0.147 42.105 42.059 -0.168 0.000 1.213 293 L HN 0.708 nan 8.230 nan 0.000 0.491 294 A N -1.063 121.276 122.820 -0.801 0.000 2.612 294 A HA 0.537 4.857 4.320 -0.000 0.000 0.293 294 A C -1.881 175.464 177.584 -0.399 0.000 1.075 294 A CA -0.649 51.139 52.037 -0.416 0.000 0.680 294 A CB 1.333 20.215 19.000 -0.195 0.000 1.279 294 A HN -0.009 nan 8.150 nan 0.000 0.411 295 D N 0.232 120.573 120.400 -0.098 0.000 2.253 295 D HA 0.458 5.098 4.640 -0.000 0.000 0.249 295 D C 0.715 176.911 176.300 -0.174 0.000 1.049 295 D CA -0.208 53.700 54.000 -0.153 0.000 0.929 295 D CB 0.797 41.599 40.800 0.005 0.000 1.176 295 D HN 0.421 nan 8.370 nan 0.000 0.437 296 F N 0.840 120.753 119.950 -0.061 0.000 2.202 296 F HA -0.224 4.303 4.527 -0.000 0.000 0.301 296 F C 2.012 177.763 175.800 -0.081 0.000 1.082 296 F CA 0.787 58.734 58.000 -0.089 0.000 1.313 296 F CB -0.283 38.668 39.000 -0.082 0.000 1.024 296 F HN 0.357 nan 8.300 nan 0.000 0.495 297 N N 0.284 119.062 118.700 0.131 0.000 2.571 297 N HA -0.127 4.613 4.740 -0.000 0.000 0.189 297 N C 0.894 176.440 175.510 0.062 0.000 1.154 297 N CA 0.698 53.795 53.050 0.079 0.000 0.907 297 N CB -0.543 37.989 38.487 0.074 0.000 0.977 297 N HN 0.387 nan 8.380 nan 0.000 0.449 298 Q N -0.472 119.357 119.800 0.048 0.000 2.281 298 Q HA 0.255 4.595 4.340 -0.000 0.000 0.215 298 Q C -0.541 175.488 176.000 0.048 0.000 0.867 298 Q CA -0.164 55.665 55.803 0.043 0.000 0.940 298 Q CB 1.141 29.895 28.738 0.026 0.000 1.111 298 Q HN 0.182 nan 8.270 nan 0.000 0.513 299 V N 2.199 122.140 119.914 0.044 0.000 2.470 299 V HA -0.025 4.094 4.120 -0.000 0.000 0.276 299 V C 0.788 176.954 176.094 0.120 0.000 1.040 299 V CA 0.528 62.858 62.300 0.050 0.000 1.008 299 V CB 1.236 33.065 31.823 0.010 0.000 0.990 299 V HN 0.341 nan 8.190 nan 0.000 0.477 300 Q N 2.642 122.523 119.800 0.135 0.000 2.226 300 Q HA 0.132 4.472 4.340 -0.000 0.000 0.199 300 Q C 0.652 176.786 176.000 0.223 0.000 0.945 300 Q CA 0.982 56.891 55.803 0.177 0.000 0.861 300 Q CB 0.630 29.429 28.738 0.101 0.000 0.953 300 Q HN 0.932 nan 8.270 nan 0.000 0.490 301 T N -2.156 112.496 114.554 0.163 0.000 2.821 301 T HA 0.676 5.025 4.350 -0.000 0.000 0.306 301 T C -0.977 173.796 174.700 0.121 0.000 1.313 301 T CA -0.836 61.358 62.100 0.156 0.000 1.012 301 T CB 1.444 70.365 68.868 0.087 0.000 1.298 301 T HN 0.034 nan 8.240 nan 0.000 0.502 302 I N 0.822 121.465 120.570 0.122 0.000 2.647 302 I HA 0.657 4.827 4.170 -0.000 0.000 0.295 302 I C -0.650 175.519 176.117 0.086 0.000 1.078 302 I CA -0.749 60.613 61.300 0.103 0.000 1.048 302 I CB 2.411 40.478 38.000 0.112 0.000 1.239 302 I HN 0.754 nan 8.210 nan 0.000 0.421 303 Q N 4.761 124.613 119.800 0.087 0.000 2.353 303 Q HA 0.506 4.846 4.340 -0.000 0.000 0.275 303 Q C -2.092 173.972 176.000 0.107 0.000 1.029 303 Q CA -0.725 55.094 55.803 0.027 0.000 0.848 303 Q CB 3.010 31.745 28.738 -0.006 0.000 1.390 303 Q HN 0.597 nan 8.270 nan 0.000 0.401 304 Y N -0.435 119.895 120.300 0.051 0.000 2.644 304 Y HA 0.891 5.441 4.550 -0.000 0.000 0.338 304 Y C -0.943 174.987 175.900 0.050 0.000 1.119 304 Y CA -0.279 57.851 58.100 0.050 0.000 1.060 304 Y CB 1.486 39.986 38.460 0.067 0.000 1.294 304 Y HN 0.769 nan 8.280 nan 0.000 0.472 305 S N 0.123 115.999 115.700 0.292 0.000 2.654 305 S HA 0.466 4.936 4.470 -0.000 0.000 0.267 305 S C -1.976 172.719 174.600 0.159 0.000 1.151 305 S CA -1.303 57.005 58.200 0.180 0.000 0.873 305 S CB 0.616 63.848 63.200 0.054 0.000 1.181 305 S HN 0.768 nan 8.310 nan 0.000 0.489 306 N N 1.673 120.435 118.700 0.104 0.000 2.495 306 N HA 0.571 5.311 4.740 -0.000 0.000 0.280 306 N C -0.237 175.307 175.510 0.057 0.000 1.168 306 N CA -0.135 52.963 53.050 0.080 0.000 0.978 306 N CB 0.973 39.498 38.487 0.064 0.000 1.191 306 N HN 0.850 nan 8.380 nan 0.000 0.497 307 S N -0.210 115.518 115.700 0.048 0.000 2.552 307 S HA 0.018 4.488 4.470 -0.000 0.000 0.289 307 S C 0.138 174.753 174.600 0.025 0.000 1.304 307 S CA -0.412 57.808 58.200 0.033 0.000 1.063 307 S CB 0.293 63.510 63.200 0.028 0.000 0.848 307 S HN 0.448 nan 8.310 nan 0.000 0.499 308 E N 2.111 122.321 120.200 0.017 0.000 2.528 308 E HA 0.245 4.595 4.350 -0.000 0.000 0.237 308 E C -0.265 176.338 176.600 0.006 0.000 1.408 308 E CA 0.176 56.582 56.400 0.010 0.000 1.571 308 E CB -0.558 29.145 29.700 0.004 0.000 1.395 308 E HN 0.857 nan 8.360 nan 0.000 0.438 309 D N -2.853 117.553 120.400 0.009 0.000 2.893 309 D HA 0.036 4.676 4.640 -0.000 0.000 0.346 309 D C -0.998 175.308 176.300 0.010 0.000 1.402 309 D CA -1.000 53.004 54.000 0.006 0.000 0.815 309 D CB 0.310 41.111 40.800 0.001 0.000 1.403 309 D HN -0.155 nan 8.370 nan 0.000 0.484 310 K N 0.296 120.701 120.400 0.008 0.000 2.095 310 K HA 0.381 4.701 4.320 -0.000 0.000 0.258 310 K C -0.974 175.635 176.600 0.014 0.000 1.120 310 K CA 0.147 56.441 56.287 0.011 0.000 1.026 310 K CB -0.482 32.024 32.500 0.009 0.000 1.256 310 K HN 0.352 nan 8.250 nan 0.000 0.360 311 D N 0.830 121.242 120.400 0.019 0.000 2.706 311 D HA 0.054 4.694 4.640 -0.000 0.000 0.225 311 D C -0.362 175.957 176.300 0.030 0.000 1.241 311 D CA -0.779 53.235 54.000 0.023 0.000 0.784 311 D CB 1.107 41.919 40.800 0.020 0.000 1.521 311 D HN 0.420 nan 8.370 nan 0.000 0.461 312 R N 1.345 121.866 120.500 0.034 0.000 2.480 312 R HA 0.360 4.700 4.340 -0.000 0.000 0.277 312 R C 0.002 176.330 176.300 0.047 0.000 1.008 312 R CA -0.308 55.818 56.100 0.043 0.000 1.090 312 R CB 0.154 30.480 30.300 0.044 0.000 1.234 312 R HN -0.031 nan 8.270 nan 0.000 0.549 313 K N 0.629 121.056 120.400 0.044 0.000 2.098 313 K HA 0.398 4.718 4.320 -0.000 0.000 0.261 313 K C -0.067 176.565 176.600 0.053 0.000 0.987 313 K CA -0.579 55.736 56.287 0.046 0.000 0.916 313 K CB 1.707 34.230 32.500 0.038 0.000 1.039 313 K HN 0.266 nan 8.250 nan 0.000 0.455 314 G N 1.819 110.653 108.800 0.056 0.000 2.415 314 G HA2 0.474 4.434 3.960 -0.000 0.000 0.327 314 G HA3 0.474 4.434 3.960 -0.000 0.000 0.327 314 G C -0.544 174.396 174.900 0.067 0.000 1.182 314 G CA -0.663 44.479 45.100 0.070 0.000 0.924 314 G HN 0.251 nan 8.290 nan 0.000 0.470 315 M N 1.519 121.171 119.600 0.087 0.000 2.363 315 M HA 0.506 4.986 4.480 -0.000 0.000 0.343 315 M C -1.012 175.353 176.300 0.108 0.000 1.165 315 M CA -0.962 54.383 55.300 0.076 0.000 1.046 315 M CB 1.566 34.203 32.600 0.061 0.000 1.648 315 M HN 0.381 nan 8.290 nan 0.000 0.452 316 L N 2.749 124.019 121.223 0.079 0.000 2.410 316 L HA 0.518 4.858 4.340 -0.000 0.000 0.270 316 L C -1.064 175.843 176.870 0.061 0.000 0.983 316 L CA -0.033 54.863 54.840 0.094 0.000 0.822 316 L CB 2.093 44.182 42.059 0.050 0.000 1.285 316 L HN 0.814 nan 8.230 nan 0.000 0.409 317 Q N 4.409 124.250 119.800 0.068 0.000 2.337 317 Q HA 0.683 5.023 4.340 -0.000 0.000 0.270 317 Q C -2.022 174.005 176.000 0.046 0.000 1.043 317 Q CA -0.617 55.213 55.803 0.045 0.000 0.794 317 Q CB 1.799 30.560 28.738 0.037 0.000 1.281 317 Q HN 0.739 nan 8.270 nan 0.000 0.446 318 L N 3.659 124.902 121.223 0.035 0.000 2.356 318 L HA 0.554 4.894 4.340 -0.000 0.000 0.277 318 L C -0.502 176.388 176.870 0.034 0.000 0.996 318 L CA -0.889 53.974 54.840 0.037 0.000 0.822 318 L CB 1.743 43.818 42.059 0.027 0.000 1.256 318 L HN 0.435 nan 8.230 nan 0.000 0.413 319 K N 5.040 125.466 120.400 0.044 0.000 2.248 319 K HA 0.582 4.902 4.320 -0.000 0.000 0.281 319 K C -0.767 175.859 176.600 0.043 0.000 1.054 319 K CA -0.297 56.014 56.287 0.040 0.000 0.903 319 K CB 1.739 34.265 32.500 0.044 0.000 1.077 319 K HN 0.494 nan 8.250 nan 0.000 0.474 320 I N 2.091 122.680 120.570 0.031 0.000 2.465 320 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 320 I C 0.148 176.282 176.117 0.029 0.000 1.014 320 I CA -1.004 60.313 61.300 0.028 0.000 1.093 320 I CB 1.973 39.979 38.000 0.011 0.000 1.267 320 I HN 0.573 nan 8.210 nan 0.000 0.431 321 A N 3.865 126.706 122.820 0.035 0.000 2.425 321 A HA 0.526 4.846 4.320 -0.000 0.000 0.249 321 A C 1.151 178.751 177.584 0.027 0.000 1.084 321 A CA 0.645 52.702 52.037 0.033 0.000 0.781 321 A CB -0.003 19.020 19.000 0.038 0.000 1.019 321 A HN 1.304 nan 8.150 nan 0.000 0.490 322 G N -0.064 108.750 108.800 0.023 0.000 2.159 322 G HA2 0.208 4.168 3.960 -0.000 0.000 0.256 322 G HA3 0.208 4.168 3.960 -0.000 0.000 0.256 322 G C 0.308 175.221 174.900 0.020 0.000 0.977 322 G CA 0.473 45.585 45.100 0.021 0.000 0.652 322 G HN 2.306 nan 8.290 nan 0.000 0.531 323 A N 0.309 123.140 122.820 0.020 0.000 2.357 323 A HA 0.851 5.171 4.320 -0.000 0.000 0.295 323 A C -0.311 177.284 177.584 0.018 0.000 1.121 323 A CA -0.442 51.606 52.037 0.018 0.000 0.742 323 A CB 1.536 20.545 19.000 0.015 0.000 1.181 323 A HN 0.087 nan 8.150 nan 0.000 0.454 324 P HA -0.153 nan 4.420 nan 0.000 0.213 324 P C 0.383 177.693 177.300 0.017 0.000 1.170 324 P CA 1.087 64.197 63.100 0.017 0.000 0.898 324 P CB 0.274 31.983 31.700 0.016 0.000 0.787 325 E N 0.457 120.668 120.200 0.018 0.000 2.231 325 E HA 0.329 4.679 4.350 -0.000 0.000 0.277 325 E C -2.235 174.375 176.600 0.017 0.000 0.999 325 E CA -2.526 53.885 56.400 0.018 0.000 0.827 325 E CB 1.014 30.726 29.700 0.020 0.000 1.101 325 E HN 0.026 nan 8.360 nan 0.000 0.393 326 P HA 0.055 nan 4.420 nan 0.000 0.272 326 P C -1.077 176.231 177.300 0.014 0.000 1.240 326 P CA -0.471 62.639 63.100 0.017 0.000 0.791 326 P CB 0.407 32.118 31.700 0.019 0.000 0.978 327 L N 1.800 123.030 121.223 0.012 0.000 2.261 327 L HA 0.320 4.660 4.340 -0.000 0.000 0.289 327 L C -0.399 176.477 176.870 0.011 0.000 1.059 327 L CA 0.540 55.384 54.840 0.006 0.000 0.816 327 L CB -0.016 42.042 42.059 -0.002 0.000 1.191 327 L HN 0.244 nan 8.230 nan 0.000 0.431 328 T N 4.761 119.321 114.554 0.011 0.000 2.767 328 T HA 0.574 4.924 4.350 -0.000 0.000 0.284 328 T C -0.510 174.196 174.700 0.011 0.000 0.973 328 T CA -0.315 61.794 62.100 0.014 0.000 0.996 328 T CB 1.185 70.061 68.868 0.014 0.000 0.927 328 T HN 0.329 nan 8.240 nan 0.000 0.456 329 V N 3.701 123.624 119.914 0.015 0.000 2.555 329 V HA 0.509 4.629 4.120 -0.000 0.000 0.302 329 V C 0.114 176.219 176.094 0.019 0.000 1.038 329 V CA -0.731 61.575 62.300 0.011 0.000 0.887 329 V CB 2.189 34.012 31.823 -0.001 0.000 0.991 329 V HN 0.931 nan 8.190 nan 0.000 0.434 330 T N 4.471 119.038 114.554 0.021 0.000 2.842 330 T HA 0.671 5.021 4.350 -0.000 0.000 0.308 330 T C 0.044 174.763 174.700 0.032 0.000 1.041 330 T CA -0.190 61.926 62.100 0.027 0.000 0.964 330 T CB 1.224 70.106 68.868 0.024 0.000 0.972 330 T HN 0.890 nan 8.240 nan 0.000 0.460 331 A N 4.691 127.531 122.820 0.034 0.000 2.282 331 A HA 0.723 5.043 4.320 -0.000 0.000 0.319 331 A C -1.563 176.052 177.584 0.051 0.000 1.121 331 A CA -1.904 50.160 52.037 0.044 0.000 0.836 331 A CB 0.508 19.525 19.000 0.030 0.000 1.146 331 A HN 0.430 nan 8.150 nan 0.000 0.494 332 P HA -0.108 nan 4.420 nan 0.000 0.216 332 P C 0.468 177.802 177.300 0.057 0.000 1.150 332 P CA 2.101 65.236 63.100 0.058 0.000 0.843 332 P CB 0.154 31.893 31.700 0.066 0.000 0.787 333 S N -3.485 112.251 115.700 0.060 0.000 2.638 333 S HA 0.318 4.788 4.470 -0.000 0.000 0.274 333 S C 0.400 175.034 174.600 0.056 0.000 1.157 333 S CA -0.815 57.422 58.200 0.061 0.000 0.826 333 S CB 0.734 63.975 63.200 0.069 0.000 1.139 333 S HN -0.088 nan 8.310 nan 0.000 0.474 334 L N 1.363 122.626 121.223 0.066 0.000 2.093 334 L HA 0.099 4.439 4.340 -0.000 0.000 0.208 334 L C 2.341 179.230 176.870 0.031 0.000 1.085 334 L CA 2.384 57.263 54.840 0.064 0.000 0.755 334 L CB -1.248 40.868 42.059 0.094 0.000 0.904 334 L HN 0.957 nan 8.230 nan 0.000 0.435 335 T N 0.064 114.654 114.554 0.060 0.000 2.684 335 T HA -0.200 4.149 4.350 -0.000 0.000 0.267 335 T C 1.936 176.645 174.700 0.015 0.000 1.036 335 T CA 2.219 64.347 62.100 0.048 0.000 1.148 335 T CB -0.373 68.510 68.868 0.026 0.000 0.863 335 T HN 0.329 nan 8.240 nan 0.000 0.436 336 I N 1.267 121.856 120.570 0.032 0.000 2.179 336 I HA -0.177 3.992 4.170 -0.000 0.000 0.242 336 I C 2.939 179.031 176.117 -0.042 0.000 1.088 336 I CA 1.109 62.440 61.300 0.051 0.000 1.357 336 I CB -0.506 37.551 38.000 0.095 0.000 1.051 336 I HN 0.196 nan 8.210 nan 0.000 0.409 337 A N 0.584 123.369 122.820 -0.058 0.000 1.908 337 A HA -0.244 4.075 4.320 -0.000 0.000 0.218 337 A C 2.183 179.621 177.584 -0.244 0.000 1.181 337 A CA 1.876 53.845 52.037 -0.113 0.000 0.627 337 A CB -0.606 18.373 19.000 -0.036 0.000 0.818 337 A HN 0.488 nan 8.150 nan 0.000 0.445 338 E N -0.183 119.841 120.200 -0.293 0.000 2.106 338 E HA -0.145 4.204 4.350 -0.000 0.000 0.192 338 E C 1.615 178.215 176.600 -0.000 0.000 0.984 338 E CA 1.010 57.191 56.400 -0.365 0.000 0.806 338 E CB -0.197 29.363 29.700 -0.233 0.000 0.750 338 E HN 0.527 nan 8.360 nan 0.000 0.458 339 N N 0.384 119.112 118.700 0.046 0.000 2.309 339 N HA -0.063 4.677 4.740 -0.000 0.000 0.182 339 N C 1.676 177.153 175.510 -0.055 0.000 1.018 339 N CA 0.980 54.122 53.050 0.154 0.000 0.876 339 N CB 0.005 38.665 38.487 0.288 0.000 0.972 339 N HN 0.217 nan 8.380 nan 0.000 0.434 340 M N 0.075 119.532 119.600 -0.238 0.000 2.193 340 M HA 0.051 4.531 4.480 -0.000 0.000 0.265 340 M C 2.197 178.360 176.300 -0.229 0.000 1.071 340 M CA 0.897 55.932 55.300 -0.441 0.000 1.140 340 M CB -0.127 32.114 32.600 -0.599 0.000 1.369 340 M HN 0.076 nan 8.290 nan 0.000 0.423 341 A N 0.436 123.158 122.820 -0.164 0.000 1.940 341 A HA -0.254 4.065 4.320 -0.000 0.000 0.219 341 A C 1.710 179.188 177.584 -0.177 0.000 1.176 341 A CA 2.416 54.393 52.037 -0.101 0.000 0.631 341 A CB -0.972 18.024 19.000 -0.006 0.000 0.814 341 A HN 0.546 nan 8.150 nan 0.000 0.446 342 D N -0.962 119.302 120.400 -0.226 0.000 2.144 342 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 342 D C 1.756 177.985 176.300 -0.119 0.000 0.978 342 D CA 1.184 55.043 54.000 -0.235 0.000 0.833 342 D CB -0.133 40.654 40.800 -0.023 0.000 0.961 342 D HN 0.246 nan 8.370 nan 0.000 0.470 343 L N 0.327 121.496 121.223 -0.090 0.000 2.017 343 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 343 L C 2.046 178.937 176.870 0.035 0.000 1.073 343 L CA 1.574 56.427 54.840 0.020 0.000 0.745 343 L CB -0.479 41.589 42.059 0.015 0.000 0.894 343 L HN 0.219 nan 8.230 nan 0.000 0.432 344 I N -0.623 119.931 120.570 -0.027 0.000 2.286 344 I HA -0.243 3.926 4.170 -0.000 0.000 0.245 344 I C 2.167 178.173 176.117 -0.184 0.000 1.104 344 I CA 1.473 62.754 61.300 -0.031 0.000 1.397 344 I CB -0.413 37.597 38.000 0.017 0.000 1.072 344 I HN 0.344 nan 8.210 nan 0.000 0.417 345 D N 0.984 121.263 120.400 -0.202 0.000 2.104 345 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 345 D C 2.246 178.296 176.300 -0.418 0.000 0.994 345 D CA 1.709 55.565 54.000 -0.240 0.000 0.830 345 D CB -0.218 40.485 40.800 -0.162 0.000 0.959 345 D HN 0.266 nan 8.370 nan 0.000 0.452 346 G N -1.389 107.027 108.800 -0.641 0.000 2.418 346 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.217 346 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.217 346 G C 1.443 175.729 174.900 -1.024 0.000 1.158 346 G CA 0.859 45.160 45.100 -1.332 0.000 0.771 346 G HN 0.364 nan 8.290 nan 0.000 0.545 347 Y N 0.106 119.981 120.300 -0.709 0.000 2.200 347 Y HA -0.131 4.419 4.550 -0.000 0.000 0.290 347 Y C 3.180 178.724 175.900 -0.594 0.000 1.137 347 Y CA 1.008 58.654 58.100 -0.757 0.000 1.163 347 Y CB -0.269 37.266 38.460 -1.542 0.000 0.988 347 Y HN 0.230 nan 8.280 nan 0.000 0.518 348 C N -0.210 118.810 119.300 -0.466 0.000 2.413 348 C HA -0.192 4.268 4.460 -0.000 0.000 0.277 348 C C 2.656 177.315 174.990 -0.550 0.000 1.265 348 C CA 1.044 59.662 59.018 -0.666 0.000 1.752 348 C CB -1.070 25.868 27.740 -1.338 0.000 1.998 348 C HN 0.489 nan 8.230 nan 0.000 0.489 349 R N 0.023 120.295 120.500 -0.380 0.000 2.081 349 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 349 R C 2.078 178.330 176.300 -0.080 0.000 1.131 349 R CA 1.170 57.229 56.100 -0.068 0.000 0.960 349 R CB -0.495 29.742 30.300 -0.105 0.000 0.856 349 R HN 0.427 nan 8.270 nan 0.000 0.436 350 L N 0.475 121.593 121.223 -0.175 0.000 1.988 350 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 350 L C 2.006 178.863 176.870 -0.020 0.000 1.071 350 L CA 1.566 56.347 54.840 -0.098 0.000 0.744 350 L CB -0.361 41.608 42.059 -0.150 0.000 0.893 350 L HN -0.109 nan 8.230 nan 0.000 0.433 351 V N 0.404 120.315 119.914 -0.006 0.000 2.828 351 V HA -0.180 3.940 4.120 -0.000 0.000 0.260 351 V C 0.890 177.014 176.094 0.049 0.000 1.101 351 V CA 0.951 63.282 62.300 0.051 0.000 1.123 351 V CB -1.128 30.755 31.823 0.100 0.000 0.704 351 V HN 0.460 nan 8.190 nan 0.000 0.493 352 N N -0.249 118.479 118.700 0.046 0.000 2.471 352 N HA 0.372 5.112 4.740 -0.000 0.000 0.288 352 N C 0.775 176.330 175.510 0.074 0.000 1.220 352 N CA 0.304 53.406 53.050 0.087 0.000 0.893 352 N CB 1.729 40.320 38.487 0.173 0.000 1.256 352 N HN 0.113 nan 8.380 nan 0.000 0.534 353 G N -0.676 108.168 108.800 0.072 0.000 3.379 353 G HA2 0.290 4.250 3.960 -0.000 0.000 0.253 353 G HA3 0.290 4.250 3.960 -0.000 0.000 0.253 353 G C 0.421 175.359 174.900 0.062 0.000 1.262 353 G CA -0.173 44.959 45.100 0.055 0.000 0.959 353 G HN 0.656 nan 8.290 nan 0.000 0.524 354 A N 0.080 122.962 122.820 0.103 0.000 2.483 354 A HA 0.492 4.812 4.320 -0.000 0.000 0.238 354 A C 1.494 179.127 177.584 0.082 0.000 1.070 354 A CA 0.847 52.955 52.037 0.119 0.000 0.770 354 A CB 0.435 19.612 19.000 0.295 0.000 1.008 354 A HN 0.553 nan 8.150 nan 0.000 0.497 355 T N -1.492 113.086 114.554 0.040 0.000 2.975 355 T HA 0.201 4.551 4.350 -0.000 0.000 0.261 355 T C 0.409 175.113 174.700 0.007 0.000 0.984 355 T CA 0.309 62.424 62.100 0.025 0.000 0.911 355 T CB -0.295 68.580 68.868 0.011 0.000 1.127 355 T HN 0.812 nan 8.240 nan 0.000 0.514 356 Q N 2.190 121.966 119.800 -0.040 0.000 2.288 356 Q HA 0.647 4.987 4.340 -0.000 0.000 0.254 356 Q C 0.157 176.085 176.000 -0.120 0.000 0.932 356 Q CA -0.586 55.144 55.803 -0.122 0.000 0.902 356 Q CB 1.152 29.742 28.738 -0.247 0.000 1.203 356 Q HN 0.160 nan 8.270 nan 0.000 0.415 357 S N 1.765 117.434 115.700 -0.052 0.000 2.585 357 S HA 0.265 4.735 4.470 -0.000 0.000 0.273 357 S C -0.409 174.186 174.600 -0.009 0.000 1.339 357 S CA -0.590 57.651 58.200 0.068 0.000 1.028 357 S CB 0.188 63.425 63.200 0.062 0.000 0.906 357 S HN 0.604 nan 8.310 nan 0.000 0.528 358 F N 2.070 122.003 119.950 -0.028 0.000 2.654 358 F HA 0.475 5.002 4.527 -0.000 0.000 0.303 358 F C 0.204 176.002 175.800 -0.004 0.000 1.099 358 F CA -0.433 57.558 58.000 -0.014 0.000 1.270 358 F CB 0.033 39.024 39.000 -0.015 0.000 1.024 358 F HN 0.342 nan 8.300 nan 0.000 0.548 359 I N 1.380 122.045 120.570 0.158 0.000 2.396 359 I HA 0.212 4.382 4.170 -0.000 0.000 0.292 359 I C -0.047 176.097 176.117 0.046 0.000 0.999 359 I CA -0.503 60.861 61.300 0.106 0.000 1.310 359 I CB 1.329 39.406 38.000 0.127 0.000 1.404 359 I HN -0.143 nan 8.210 nan 0.000 0.496 360 I N 6.928 127.505 120.570 0.011 0.000 2.325 360 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 360 I C 0.156 176.236 176.117 -0.062 0.000 1.019 360 I CA -0.246 61.042 61.300 -0.021 0.000 1.302 360 I CB 0.405 38.392 38.000 -0.020 0.000 1.401 360 I HN 0.536 nan 8.210 nan 0.000 0.485 361 R N 5.362 125.835 120.500 -0.046 0.000 2.854 361 R HA 0.555 4.895 4.340 -0.000 0.000 0.271 361 R C -2.536 173.740 176.300 -0.041 0.000 0.994 361 R CA -1.914 54.151 56.100 -0.059 0.000 0.945 361 R CB 0.717 31.003 30.300 -0.024 0.000 1.194 361 R HN 0.297 nan 8.270 nan 0.000 0.476 362 P HA 0.058 nan 4.420 nan 0.000 0.264 362 P C -0.115 177.175 177.300 -0.017 0.000 1.229 362 P CA 0.338 63.421 63.100 -0.028 0.000 0.780 362 P CB 0.489 32.172 31.700 -0.028 0.000 0.808 363 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 363 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 363 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 363 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 363 Q HN 0.000 nan 8.270 nan 0.000 0.481