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 3oz6_1_A DATA FIRST_RESID 4 DATA SEQUENCE DRHVLRKYEL VKKXXXXXXX IVWKSIDRRT GEVVAVKKIF DXXQNSTDAQ DATA SEQUENCE RTFREIMILT ELSGHENIVN LLNVLRADND RDVYLVFDYM ETDLHAVIRA DATA SEQUENCE NILEPVHKQY VVYQLIKVIK YLHSGGLLHR DMKPSNILLN AECHVKVADF DATA SEQUENCE GLSRSFVNIR RVTNNIPLSI NXXXXXXXXX XXXXXXYVAT RWYRAPEILL DATA SEQUENCE GSTKYTKGID MWSLGCILGE ILCGKPIFPG SSTMNQLERI IGVIDFPSNE DATA SEQUENCE DVESIQSPFA KTMIESLKEK VEXXXXXKRD IFTKWKNLLL KINPKADCNE DATA SEQUENCE EALDLLDKLL QFNPNKRISA NDALKHPFVS IFHNPNEEPN CDHIITIPXX DATA SEQUENCE XXXXHSIDDY RNLVYSEISR RKRELISN 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.087 176.300 -0.355 0.000 2.045 4 D CA 0.000 53.806 54.000 -0.323 0.000 0.868 4 D CB 0.000 40.779 40.800 -0.034 0.000 0.688 5 R N 0.960 121.383 120.500 -0.129 0.000 2.120 5 R HA -0.160 4.174 4.340 -0.011 0.000 0.234 5 R C 2.011 178.242 176.300 -0.116 0.000 1.123 5 R CA 2.603 58.645 56.100 -0.097 0.000 0.975 5 R CB -2.159 28.131 30.300 -0.017 0.000 0.866 5 R HN 0.738 nan 8.270 nan 0.000 0.446 6 H N -2.412 116.576 119.070 -0.136 0.000 2.462 6 H HA 0.348 4.898 4.556 -0.011 0.000 0.292 6 H C 2.065 177.300 175.328 -0.156 0.000 1.049 6 H CA 1.160 57.129 56.048 -0.131 0.000 1.334 6 H CB -0.123 29.571 29.762 -0.113 0.000 1.404 6 H HN 0.281 nan 8.280 nan 0.000 0.544 7 V N 1.525 120.989 119.914 -0.750 0.000 2.535 7 V HA 0.003 4.117 4.120 -0.011 0.000 0.246 7 V C 2.397 178.346 176.094 -0.241 0.000 1.045 7 V CA 1.493 63.484 62.300 -0.515 0.000 1.058 7 V CB -0.644 30.665 31.823 -0.856 0.000 0.689 7 V HN 0.398 nan 8.190 nan 0.000 0.461 8 L N 0.560 121.619 121.223 -0.273 0.000 2.141 8 L HA -0.129 4.204 4.340 -0.011 0.000 0.209 8 L C 3.239 180.025 176.870 -0.141 0.000 1.094 8 L CA 1.656 56.386 54.840 -0.183 0.000 0.763 8 L CB -0.684 41.268 42.059 -0.177 0.000 0.908 8 L HN 0.560 nan 8.230 nan 0.000 0.437 9 R N 0.572 120.988 120.500 -0.141 0.000 2.189 9 R HA -0.101 4.232 4.340 -0.011 0.000 0.223 9 R C 2.022 178.221 176.300 -0.169 0.000 1.092 9 R CA 1.454 57.482 56.100 -0.121 0.000 0.989 9 R CB -0.824 29.425 30.300 -0.086 0.000 0.876 9 R HN 0.438 nan 8.270 nan 0.000 0.457 10 K N -1.972 118.286 120.400 -0.236 0.000 2.335 10 K HA 0.186 4.500 4.320 -0.011 0.000 0.195 10 K C -0.550 175.614 176.600 -0.726 0.000 1.058 10 K CA 0.333 56.339 56.287 -0.468 0.000 0.988 10 K CB 0.565 32.747 32.500 -0.530 0.000 0.880 10 K HN 0.492 nan 8.250 nan 0.000 0.513 11 Y N 0.595 120.818 120.300 -0.128 0.000 2.477 11 Y HA 0.255 4.799 4.550 -0.010 0.000 0.347 11 Y C -0.566 175.256 175.900 -0.130 0.000 0.981 11 Y CA -1.145 56.886 58.100 -0.115 0.000 1.033 11 Y CB 1.837 40.228 38.460 -0.115 0.000 1.245 11 Y HN -0.148 nan 8.280 nan 0.000 0.455 12 E N 2.582 122.809 120.200 0.044 0.000 2.081 12 E HA 0.573 4.916 4.350 -0.011 0.000 0.281 12 E C -1.092 175.496 176.600 -0.020 0.000 0.986 12 E CA -0.547 55.843 56.400 -0.017 0.000 0.796 12 E CB 0.698 30.386 29.700 -0.021 0.000 1.085 12 E HN 0.780 nan 8.360 nan 0.000 0.398 13 L N 4.792 125.964 121.223 -0.085 0.000 2.385 13 L HA 0.448 4.781 4.340 -0.011 0.000 0.281 13 L C 1.163 178.038 176.870 0.008 0.000 1.106 13 L CA 0.560 55.342 54.840 -0.097 0.000 0.856 13 L CB -0.412 41.421 42.059 -0.376 0.000 1.186 13 L HN 0.732 nan 8.230 nan 0.000 0.453 14 V N 2.404 122.352 119.914 0.058 0.000 2.326 14 V HA 0.617 4.730 4.120 -0.011 0.000 0.238 14 V C 1.193 177.353 176.094 0.110 0.000 1.038 14 V CA 2.014 64.346 62.300 0.052 0.000 1.032 14 V CB -0.692 31.130 31.823 -0.002 0.000 0.675 14 V HN 1.370 nan 8.190 nan 0.000 0.467 15 K N -0.468 120.028 120.400 0.160 0.000 2.542 15 K HA 0.785 5.099 4.320 -0.011 0.000 0.259 15 K C -0.291 176.399 176.600 0.151 0.000 0.932 15 K CA 0.037 56.419 56.287 0.159 0.000 0.820 15 K CB 0.456 33.004 32.500 0.080 0.000 1.345 15 K HN 1.205 nan 8.250 nan 0.000 0.432 25 V N 2.763 122.379 119.914 -0.497 0.000 2.709 25 V HA 0.813 4.926 4.120 -0.011 0.000 0.308 25 V C -0.902 174.992 176.094 -0.333 0.000 1.062 25 V CA -0.771 61.399 62.300 -0.217 0.000 0.901 25 V CB 1.882 33.670 31.823 -0.058 0.000 1.003 25 V HN 0.910 nan 8.190 nan 0.000 0.425 26 W N 1.379 122.710 121.300 0.050 0.000 2.736 26 W HA 0.591 5.245 4.660 -0.010 0.000 0.335 26 W C 0.124 176.660 176.519 0.028 0.000 1.059 26 W CA -1.133 56.233 57.345 0.036 0.000 1.226 26 W CB 2.161 31.631 29.460 0.017 0.000 1.416 26 W HN 0.629 nan 8.180 nan 0.000 0.505 27 K N 1.058 121.580 120.400 0.202 0.000 2.338 27 K HA 0.556 4.869 4.320 -0.011 0.000 0.290 27 K C -0.089 176.505 176.600 -0.009 0.000 1.069 27 K CA 0.439 56.706 56.287 -0.033 0.000 0.941 27 K CB 0.265 32.642 32.500 -0.205 0.000 1.023 27 K HN 0.663 nan 8.250 nan 0.000 0.477 28 S N 1.065 116.753 115.700 -0.019 0.000 2.709 28 S HA 0.911 5.375 4.470 -0.011 0.000 0.302 28 S C -0.213 174.395 174.600 0.013 0.000 1.127 28 S CA -0.892 57.319 58.200 0.018 0.000 0.905 28 S CB 0.730 63.959 63.200 0.047 0.000 1.151 28 S HN 0.670 nan 8.310 nan 0.000 0.510 29 I N 1.400 122.009 120.570 0.065 0.000 2.498 29 I HA 0.299 4.463 4.170 -0.011 0.000 0.290 29 I C -1.038 175.163 176.117 0.139 0.000 1.032 29 I CA -0.729 60.612 61.300 0.069 0.000 1.073 29 I CB 2.080 40.088 38.000 0.013 0.000 1.251 29 I HN 0.582 nan 8.210 nan 0.000 0.426 30 D N 6.393 126.880 120.400 0.145 0.000 2.402 30 D HA 0.120 4.753 4.640 -0.011 0.000 0.235 30 D C 1.183 177.438 176.300 -0.075 0.000 1.226 30 D CA -0.036 53.991 54.000 0.045 0.000 0.918 30 D CB 0.795 41.659 40.800 0.108 0.000 1.043 30 D HN 0.511 nan 8.370 nan 0.000 0.506 31 R N 2.392 122.805 120.500 -0.146 0.000 2.133 31 R HA -0.276 4.057 4.340 -0.011 0.000 0.247 31 R C 2.466 178.704 176.300 -0.103 0.000 1.151 31 R CA 2.259 58.288 56.100 -0.118 0.000 0.971 31 R CB -0.283 29.932 30.300 -0.142 0.000 0.866 31 R HN 0.396 nan 8.270 nan 0.000 0.447 32 R N 0.095 120.517 120.500 -0.130 0.000 2.075 32 R HA -0.082 4.252 4.340 -0.011 0.000 0.232 32 R C 2.116 178.381 176.300 -0.058 0.000 1.126 32 R CA 2.067 58.110 56.100 -0.094 0.000 0.963 32 R CB -1.433 28.803 30.300 -0.107 0.000 0.858 32 R HN 0.317 nan 8.270 nan 0.000 0.435 33 T N -2.820 111.707 114.554 -0.045 0.000 3.023 33 T HA 0.349 4.693 4.350 -0.011 0.000 0.249 33 T C 1.494 176.187 174.700 -0.011 0.000 1.050 33 T CA 1.647 63.735 62.100 -0.020 0.000 1.088 33 T CB -0.100 68.765 68.868 -0.004 0.000 0.946 33 T HN 1.301 nan 8.240 nan 0.000 0.480 34 G N 0.299 109.092 108.800 -0.011 0.000 2.175 34 G HA2 -0.112 3.842 3.960 -0.011 0.000 0.244 34 G HA3 -0.112 3.842 3.960 -0.011 0.000 0.244 34 G C -0.012 174.895 174.900 0.012 0.000 0.982 34 G CA 0.705 45.803 45.100 -0.004 0.000 0.641 34 G HN 0.995 nan 8.290 nan 0.000 0.527 35 E N -0.397 119.820 120.200 0.027 0.000 2.338 35 E HA 0.813 5.157 4.350 -0.011 0.000 0.272 35 E C 0.661 177.295 176.600 0.057 0.000 1.029 35 E CA 0.118 56.544 56.400 0.044 0.000 0.872 35 E CB 0.928 30.661 29.700 0.055 0.000 1.015 35 E HN 2.049 nan 8.360 nan 0.000 0.417 36 V N 1.532 121.474 119.914 0.046 0.000 2.521 36 V HA 0.555 4.669 4.120 -0.011 0.000 0.286 36 V C 0.709 176.856 176.094 0.088 0.000 1.034 36 V CA 0.451 62.760 62.300 0.014 0.000 1.045 36 V CB 0.351 32.141 31.823 -0.055 0.000 0.974 36 V HN 1.291 nan 8.190 nan 0.000 0.480 37 V N 1.867 121.829 119.914 0.080 0.000 3.167 37 V HA 1.028 5.142 4.120 -0.011 0.000 0.310 37 V C 0.069 176.254 176.094 0.153 0.000 1.207 37 V CA -0.756 61.630 62.300 0.143 0.000 1.059 37 V CB 1.365 33.249 31.823 0.102 0.000 1.079 37 V HN 2.146 nan 8.190 nan 0.000 0.446 38 A N 1.039 123.988 122.820 0.215 0.000 2.287 38 A HA 0.814 5.128 4.320 -0.011 0.000 0.317 38 A C -0.706 176.984 177.584 0.177 0.000 1.220 38 A CA -0.605 51.586 52.037 0.257 0.000 0.835 38 A CB 1.184 20.381 19.000 0.329 0.000 1.180 38 A HN 1.290 nan 8.150 nan 0.000 0.500 39 V N 3.736 123.745 119.914 0.159 0.000 2.334 39 V HA 0.323 4.437 4.120 -0.011 0.000 0.281 39 V C 0.228 176.508 176.094 0.309 0.000 1.016 39 V CA -0.446 61.910 62.300 0.094 0.000 0.832 39 V CB 1.180 32.957 31.823 -0.077 0.000 0.999 39 V HN 0.887 nan 8.190 nan 0.000 0.439 40 K N 4.601 125.150 120.400 0.248 0.000 2.185 40 K HA 0.492 4.806 4.320 -0.011 0.000 0.269 40 K C -0.399 176.284 176.600 0.139 0.000 0.987 40 K CA -0.733 55.696 56.287 0.236 0.000 0.865 40 K CB 1.139 33.820 32.500 0.303 0.000 1.090 40 K HN 0.579 nan 8.250 nan 0.000 0.450 41 K N 6.051 126.489 120.400 0.064 0.000 2.389 41 K HA 0.270 4.584 4.320 -0.011 0.000 0.261 41 K C -0.969 175.334 176.600 -0.496 0.000 1.014 41 K CA -0.537 55.581 56.287 -0.282 0.000 0.920 41 K CB 0.570 32.999 32.500 -0.118 0.000 1.149 41 K HN 0.544 nan 8.250 nan 0.000 0.444 42 I N 4.644 124.955 120.570 -0.432 0.000 2.396 42 I HA 0.136 4.299 4.170 -0.011 0.000 0.292 42 I C 0.358 176.244 176.117 -0.384 0.000 0.999 42 I CA -0.473 60.634 61.300 -0.322 0.000 1.310 42 I CB 0.812 38.745 38.000 -0.112 0.000 1.404 42 I HN 0.657 nan 8.210 nan 0.000 0.496 43 F N 2.197 122.129 119.950 -0.031 0.000 2.789 43 F HA 0.153 4.673 4.527 -0.011 0.000 0.300 43 F C 1.335 177.132 175.800 -0.005 0.000 1.132 43 F CA 0.389 58.378 58.000 -0.018 0.000 1.404 43 F CB -0.532 38.466 39.000 -0.003 0.000 1.114 43 F HN 0.596 nan 8.300 nan 0.000 0.584 48 N N -0.008 118.712 118.700 0.034 0.000 2.457 48 N HA 0.568 5.302 4.740 -0.011 0.000 0.290 48 N C 0.922 176.454 175.510 0.038 0.000 1.232 48 N CA 0.266 53.336 53.050 0.033 0.000 0.852 48 N CB 1.541 40.042 38.487 0.024 0.000 1.313 48 N HN 0.525 nan 8.380 nan 0.000 0.522 49 S N -0.754 114.977 115.700 0.052 0.000 2.419 49 S HA -0.121 4.342 4.470 -0.011 0.000 0.233 49 S C 1.895 176.493 174.600 -0.004 0.000 1.016 49 S CA 1.950 60.194 58.200 0.074 0.000 0.974 49 S CB -0.122 63.142 63.200 0.105 0.000 0.786 49 S HN 0.813 nan 8.310 nan 0.000 0.492 50 T N 2.163 116.712 114.554 -0.009 0.000 2.770 50 T HA -0.065 4.279 4.350 -0.011 0.000 0.263 50 T C 1.410 176.076 174.700 -0.056 0.000 1.039 50 T CA 1.171 63.252 62.100 -0.031 0.000 1.142 50 T CB -0.367 68.495 68.868 -0.010 0.000 0.868 50 T HN 0.344 nan 8.240 nan 0.000 0.435 51 D N 1.581 121.961 120.400 -0.033 0.000 2.097 51 D HA 0.015 4.649 4.640 -0.011 0.000 0.197 51 D C 2.457 178.724 176.300 -0.055 0.000 0.984 51 D CA 1.212 55.196 54.000 -0.027 0.000 0.826 51 D CB -0.548 40.256 40.800 0.006 0.000 0.973 51 D HN 0.365 nan 8.370 nan 0.000 0.460 52 A N 1.019 123.798 122.820 -0.069 0.000 1.892 52 A HA -0.293 4.021 4.320 -0.011 0.000 0.218 52 A C 2.187 179.568 177.584 -0.338 0.000 1.188 52 A CA 2.251 54.230 52.037 -0.097 0.000 0.631 52 A CB -0.844 18.168 19.000 0.021 0.000 0.822 52 A HN 0.288 nan 8.150 nan 0.000 0.447 53 Q N -1.013 118.419 119.800 -0.612 0.000 2.079 53 Q HA -0.171 4.163 4.340 -0.011 0.000 0.200 53 Q C 2.387 178.258 176.000 -0.216 0.000 0.974 53 Q CA 2.238 57.595 55.803 -0.744 0.000 0.840 53 Q CB -0.298 28.071 28.738 -0.615 0.000 0.898 53 Q HN 0.602 nan 8.270 nan 0.000 0.430 54 R N -0.058 120.362 120.500 -0.133 0.000 2.096 54 R HA -0.087 4.247 4.340 -0.011 0.000 0.235 54 R C 2.143 178.431 176.300 -0.020 0.000 1.127 54 R CA 1.942 58.008 56.100 -0.058 0.000 0.968 54 R CB -1.780 28.492 30.300 -0.046 0.000 0.861 54 R HN 0.418 nan 8.270 nan 0.000 0.440 55 T N 0.133 114.684 114.554 -0.005 0.000 2.737 55 T HA -0.050 4.293 4.350 -0.011 0.000 0.265 55 T C 1.667 176.413 174.700 0.076 0.000 1.038 55 T CA 1.385 63.510 62.100 0.042 0.000 1.144 55 T CB -0.389 68.507 68.868 0.046 0.000 0.866 55 T HN 0.497 nan 8.240 nan 0.000 0.434 56 F N 2.264 122.185 119.950 -0.048 0.000 2.102 56 F HA -0.006 4.515 4.527 -0.011 0.000 0.298 56 F C 2.511 178.322 175.800 0.018 0.000 1.105 56 F CA 1.309 59.316 58.000 0.010 0.000 1.239 56 F CB -0.272 38.764 39.000 0.060 0.000 0.991 56 F HN -0.098 nan 8.300 nan 0.000 0.474 57 R N 0.419 120.826 120.500 -0.155 0.000 2.081 57 R HA -0.205 4.129 4.340 -0.011 0.000 0.235 57 R C 2.379 178.594 176.300 -0.140 0.000 1.131 57 R CA 1.968 57.955 56.100 -0.190 0.000 0.960 57 R CB -0.590 29.679 30.300 -0.052 0.000 0.856 57 R HN 0.507 nan 8.270 nan 0.000 0.436 58 E N 0.261 120.429 120.200 -0.054 0.000 2.051 58 E HA -0.194 4.149 4.350 -0.011 0.000 0.192 58 E C 2.023 178.619 176.600 -0.007 0.000 0.991 58 E CA 1.604 58.014 56.400 0.018 0.000 0.799 58 E CB -0.087 29.661 29.700 0.080 0.000 0.748 58 E HN 0.405 nan 8.360 nan 0.000 0.449 59 I N 0.514 121.061 120.570 -0.039 0.000 2.127 59 I HA -0.322 3.841 4.170 -0.011 0.000 0.241 59 I C 2.455 178.498 176.117 -0.123 0.000 1.075 59 I CA 0.940 62.207 61.300 -0.055 0.000 1.334 59 I CB -0.215 37.769 38.000 -0.025 0.000 1.040 59 I HN 0.264 nan 8.210 nan 0.000 0.405 60 M N -0.245 119.199 119.600 -0.261 0.000 2.175 60 M HA -0.123 4.350 4.480 -0.011 0.000 0.264 60 M C 2.367 178.573 176.300 -0.157 0.000 1.063 60 M CA 1.592 56.731 55.300 -0.268 0.000 1.119 60 M CB -0.936 31.358 32.600 -0.511 0.000 1.377 60 M HN 0.155 nan 8.290 nan 0.000 0.415 61 I N 0.051 120.537 120.570 -0.141 0.000 2.179 61 I HA -0.249 3.914 4.170 -0.011 0.000 0.242 61 I C 2.383 178.407 176.117 -0.154 0.000 1.088 61 I CA 1.321 62.553 61.300 -0.113 0.000 1.357 61 I CB -1.146 36.812 38.000 -0.070 0.000 1.051 61 I HN 0.268 nan 8.210 nan 0.000 0.409 62 L N -0.011 121.123 121.223 -0.149 0.000 2.201 62 L HA -0.184 4.150 4.340 -0.011 0.000 0.212 62 L C 2.476 179.303 176.870 -0.072 0.000 1.105 62 L CA 1.153 55.910 54.840 -0.139 0.000 0.775 62 L CB -0.808 41.231 42.059 -0.033 0.000 0.913 62 L HN 0.247 nan 8.230 nan 0.000 0.440 63 T N -1.041 113.479 114.554 -0.056 0.000 2.737 63 T HA -0.132 4.211 4.350 -0.011 0.000 0.265 63 T C 1.741 176.434 174.700 -0.011 0.000 1.038 63 T CA 1.001 63.082 62.100 -0.032 0.000 1.144 63 T CB -0.068 68.777 68.868 -0.037 0.000 0.866 63 T HN 0.278 nan 8.240 nan 0.000 0.434 64 E N 0.978 121.177 120.200 -0.002 0.000 2.268 64 E HA 0.037 4.380 4.350 -0.011 0.000 0.195 64 E C 1.573 178.259 176.600 0.142 0.000 0.995 64 E CA 0.666 57.112 56.400 0.077 0.000 0.836 64 E CB -0.080 29.698 29.700 0.130 0.000 0.763 64 E HN 0.487 nan 8.360 nan 0.000 0.491 65 L N 0.663 121.920 121.223 0.056 0.000 2.769 65 L HA 0.153 4.486 4.340 -0.011 0.000 0.240 65 L C 0.591 177.503 176.870 0.070 0.000 1.163 65 L CA -0.330 54.568 54.840 0.098 0.000 0.962 65 L CB 0.369 42.392 42.059 -0.061 0.000 1.258 65 L HN -0.236 nan 8.230 nan 0.000 0.513 66 S N 1.053 116.782 115.700 0.048 0.000 2.642 66 S HA 0.133 4.596 4.470 -0.011 0.000 0.308 66 S C 1.356 175.981 174.600 0.041 0.000 1.255 66 S CA 1.079 59.299 58.200 0.033 0.000 1.057 66 S CB 0.302 63.516 63.200 0.023 0.000 0.785 66 S HN 0.734 nan 8.310 nan 0.000 0.500 67 G N 2.001 110.818 108.800 0.029 0.000 2.162 67 G HA2 -0.247 3.707 3.960 -0.011 0.000 0.260 67 G HA3 -0.247 3.707 3.960 -0.011 0.000 0.260 67 G C 0.040 174.931 174.900 -0.016 0.000 0.976 67 G CA 0.254 45.361 45.100 0.010 0.000 0.655 67 G HN 0.872 nan 8.290 nan 0.000 0.533 68 H N 1.317 120.333 119.070 -0.090 0.000 2.767 68 H HA 0.295 4.845 4.556 -0.010 0.000 0.316 68 H C 1.700 176.983 175.328 -0.075 0.000 1.059 68 H CA 0.748 56.698 56.048 -0.163 0.000 1.461 68 H CB 0.831 30.425 29.762 -0.280 0.000 1.475 68 H HN 0.446 nan 8.280 nan 0.000 0.531 69 E N 3.228 123.364 120.200 -0.107 0.000 2.114 69 E HA -0.237 4.106 4.350 -0.011 0.000 0.199 69 E C 0.675 177.443 176.600 0.280 0.000 1.008 69 E CA 1.876 58.328 56.400 0.088 0.000 0.810 69 E CB -0.002 29.710 29.700 0.019 0.000 0.739 69 E HN 0.664 nan 8.360 nan 0.000 0.456 70 N N -0.332 118.575 118.700 0.344 0.000 2.279 70 N HA 0.260 4.994 4.740 -0.011 0.000 0.226 70 N C -0.777 174.763 175.510 0.049 0.000 1.126 70 N CA -0.067 53.039 53.050 0.094 0.000 0.846 70 N CB 0.609 39.082 38.487 -0.024 0.000 1.050 70 N HN 0.050 nan 8.380 nan 0.000 0.502 71 I N 0.512 121.148 120.570 0.109 0.000 2.545 71 I HA 0.202 4.365 4.170 -0.011 0.000 0.292 71 I C -0.218 175.956 176.117 0.095 0.000 1.040 71 I CA -1.096 60.248 61.300 0.074 0.000 1.068 71 I CB 2.599 40.565 38.000 -0.056 0.000 1.251 71 I HN -0.213 nan 8.210 nan 0.000 0.424 72 V N 6.571 126.550 119.914 0.109 0.000 2.266 72 V HA 0.009 4.123 4.120 -0.011 0.000 0.240 72 V C 0.557 176.748 176.094 0.162 0.000 1.225 72 V CA -0.145 62.216 62.300 0.102 0.000 1.237 72 V CB -1.557 30.276 31.823 0.017 0.000 1.343 72 V HN 0.630 nan 8.190 nan 0.000 0.496 73 N N 2.946 121.733 118.700 0.145 0.000 2.479 73 N HA 0.129 4.863 4.740 -0.011 0.000 0.257 73 N C -0.257 175.375 175.510 0.204 0.000 1.232 73 N CA -0.480 52.646 53.050 0.126 0.000 0.920 73 N CB 1.605 40.139 38.487 0.078 0.000 1.105 73 N HN 0.424 nan 8.380 nan 0.000 0.444 74 L N 2.653 123.952 121.223 0.127 0.000 2.313 74 L HA 0.151 4.485 4.340 -0.011 0.000 0.282 74 L C 0.710 177.557 176.870 -0.039 0.000 1.092 74 L CA 0.198 55.028 54.840 -0.017 0.000 0.831 74 L CB 0.353 42.374 42.059 -0.062 0.000 1.159 74 L HN 0.533 nan 8.230 nan 0.000 0.442 75 L N 3.738 124.918 121.223 -0.072 0.000 2.316 75 L HA 0.324 4.658 4.340 -0.011 0.000 0.207 75 L C 0.362 177.219 176.870 -0.021 0.000 1.070 75 L CA 0.163 54.993 54.840 -0.016 0.000 0.820 75 L CB -0.104 41.971 42.059 0.026 0.000 0.992 75 L HN 0.671 nan 8.230 nan 0.000 0.466 76 N N -1.220 117.434 118.700 -0.077 0.000 2.484 76 N HA 0.405 5.139 4.740 -0.011 0.000 0.269 76 N C -1.655 173.809 175.510 -0.078 0.000 1.237 76 N CA -0.268 52.765 53.050 -0.029 0.000 0.838 76 N CB 2.709 41.238 38.487 0.070 0.000 1.593 76 N HN -0.315 nan 8.380 nan 0.000 0.485 77 V N 2.514 122.422 119.914 -0.008 0.000 2.483 77 V HA 0.574 4.687 4.120 -0.011 0.000 0.297 77 V C -0.658 175.488 176.094 0.086 0.000 1.027 77 V CA -0.620 61.693 62.300 0.022 0.000 0.855 77 V CB 1.326 33.171 31.823 0.038 0.000 0.995 77 V HN 0.465 nan 8.190 nan 0.000 0.424 78 L N 4.536 125.845 121.223 0.142 0.000 2.356 78 L HA 0.623 4.957 4.340 -0.011 0.000 0.277 78 L C 0.225 177.270 176.870 0.292 0.000 0.996 78 L CA -0.477 54.482 54.840 0.199 0.000 0.822 78 L CB 1.753 43.919 42.059 0.179 0.000 1.256 78 L HN 0.607 nan 8.230 nan 0.000 0.413 79 R N 2.521 123.144 120.500 0.205 0.000 2.491 79 R HA 0.594 4.928 4.340 -0.011 0.000 0.283 79 R C -0.277 176.210 176.300 0.311 0.000 1.072 79 R CA -0.235 55.970 56.100 0.174 0.000 1.048 79 R CB 0.934 31.123 30.300 -0.184 0.000 0.983 79 R HN 0.766 nan 8.270 nan 0.000 0.450 80 A N 2.910 125.949 122.820 0.366 0.000 2.327 80 A HA 0.276 4.590 4.320 -0.011 0.000 0.283 80 A C 1.067 178.801 177.584 0.249 0.000 1.127 80 A CA 0.269 52.571 52.037 0.440 0.000 0.810 80 A CB 0.473 19.685 19.000 0.353 0.000 1.066 80 A HN 0.984 nan 8.150 nan 0.000 0.492 81 D N 1.237 121.777 120.400 0.235 0.000 2.221 81 D HA -0.219 4.415 4.640 -0.011 0.000 0.204 81 D C 1.147 177.511 176.300 0.106 0.000 0.982 81 D CA 1.921 55.983 54.000 0.104 0.000 0.857 81 D CB -0.783 40.080 40.800 0.105 0.000 0.934 81 D HN 0.863 nan 8.370 nan 0.000 0.475 82 N N -1.358 117.430 118.700 0.145 0.000 2.412 82 N HA 0.030 4.764 4.740 -0.011 0.000 0.184 82 N C 0.232 175.823 175.510 0.135 0.000 1.101 82 N CA 0.783 53.909 53.050 0.126 0.000 0.881 82 N CB 0.458 39.025 38.487 0.132 0.000 0.969 82 N HN 0.267 nan 8.380 nan 0.000 0.459 83 D N -1.769 118.736 120.400 0.175 0.000 3.059 83 D HA -0.266 4.368 4.640 -0.011 0.000 0.213 83 D C 1.314 177.714 176.300 0.167 0.000 1.144 83 D CA 1.446 55.583 54.000 0.229 0.000 0.975 83 D CB -1.115 39.819 40.800 0.222 0.000 1.125 83 D HN 0.726 nan 8.370 nan 0.000 0.412 84 R N 0.502 121.084 120.500 0.136 0.000 2.123 84 R HA 0.051 4.385 4.340 -0.011 0.000 0.209 84 R C 1.190 177.550 176.300 0.099 0.000 1.078 84 R CA 1.166 57.331 56.100 0.108 0.000 1.028 84 R CB -0.136 30.230 30.300 0.109 0.000 0.939 84 R HN 0.176 nan 8.270 nan 0.000 0.463 85 D N -1.094 119.359 120.400 0.089 0.000 2.466 85 D HA 0.518 5.151 4.640 -0.011 0.000 0.262 85 D C -0.803 175.486 176.300 -0.018 0.000 1.177 85 D CA -0.378 53.613 54.000 -0.015 0.000 1.035 85 D CB 1.523 42.252 40.800 -0.119 0.000 1.105 85 D HN 0.082 nan 8.370 nan 0.000 0.551 86 V N 0.159 119.973 119.914 -0.167 0.000 3.048 86 V HA 0.333 4.447 4.120 -0.011 0.000 0.303 86 V C -1.936 173.995 176.094 -0.270 0.000 1.214 86 V CA -0.623 61.640 62.300 -0.062 0.000 0.984 86 V CB 1.777 33.633 31.823 0.054 0.000 1.054 86 V HN 0.429 nan 8.190 nan 0.000 0.430 87 Y N 5.770 126.088 120.300 0.030 0.000 2.328 87 Y HA 0.757 5.301 4.550 -0.010 0.000 0.337 87 Y C -0.290 175.566 175.900 -0.072 0.000 0.966 87 Y CA -0.648 57.438 58.100 -0.024 0.000 1.136 87 Y CB 1.820 40.257 38.460 -0.039 0.000 1.170 87 Y HN 0.444 nan 8.280 nan 0.000 0.470 88 L N 3.878 125.095 121.223 -0.010 0.000 2.346 88 L HA 0.705 5.039 4.340 -0.011 0.000 0.276 88 L C -0.896 175.750 176.870 -0.373 0.000 1.006 88 L CA -0.823 53.865 54.840 -0.254 0.000 0.817 88 L CB 2.105 43.964 42.059 -0.333 0.000 1.272 88 L HN 0.338 nan 8.230 nan 0.000 0.421 89 V N 3.674 123.269 119.914 -0.532 0.000 2.444 89 V HA 0.584 4.698 4.120 -0.011 0.000 0.294 89 V C -0.617 175.216 176.094 -0.436 0.000 1.022 89 V CA -0.563 61.495 62.300 -0.403 0.000 0.850 89 V CB 1.223 32.827 31.823 -0.365 0.000 0.992 89 V HN 0.468 nan 8.190 nan 0.000 0.426 90 F N 0.571 120.521 119.950 -0.000 0.000 2.654 90 F HA 0.556 5.076 4.527 -0.011 0.000 0.334 90 F C 0.348 176.181 175.800 0.055 0.000 1.078 90 F CA -1.283 56.735 58.000 0.030 0.000 0.986 90 F CB 0.788 39.809 39.000 0.034 0.000 1.362 90 F HN 0.333 nan 8.300 nan 0.000 0.498 91 D N 0.430 120.998 120.400 0.279 0.000 2.455 91 D HA -0.048 4.586 4.640 -0.011 0.000 0.241 91 D C -0.911 175.504 176.300 0.192 0.000 1.138 91 D CA 0.377 54.491 54.000 0.191 0.000 0.877 91 D CB 0.525 41.405 40.800 0.134 0.000 1.187 91 D HN 0.397 nan 8.370 nan 0.000 0.451 92 Y N 2.759 123.109 120.300 0.083 0.000 2.327 92 Y HA 0.272 4.816 4.550 -0.010 0.000 0.336 92 Y C -0.749 175.179 175.900 0.047 0.000 1.035 92 Y CA -0.503 57.637 58.100 0.065 0.000 1.165 92 Y CB 0.606 39.104 38.460 0.063 0.000 1.181 92 Y HN 0.141 nan 8.280 nan 0.000 0.494 93 M N 5.473 124.622 119.600 -0.752 0.000 2.259 93 M HA 0.180 4.654 4.480 -0.011 0.000 0.304 93 M C 0.660 176.480 176.300 -0.801 0.000 1.019 93 M CA -0.741 54.199 55.300 -0.601 0.000 0.922 93 M CB 1.798 34.244 32.600 -0.257 0.000 1.600 93 M HN 0.806 nan 8.290 nan 0.000 0.433 94 E N 2.229 122.092 120.200 -0.562 0.000 2.058 94 E HA -0.069 4.275 4.350 -0.011 0.000 0.194 94 E C 0.529 177.035 176.600 -0.156 0.000 0.997 94 E CA 1.598 57.829 56.400 -0.280 0.000 0.801 94 E CB 0.407 30.075 29.700 -0.054 0.000 0.746 94 E HN 0.705 nan 8.360 nan 0.000 0.450 95 T N -1.781 112.695 114.554 -0.130 0.000 2.645 95 T HA 0.490 4.834 4.350 -0.011 0.000 0.273 95 T C -1.676 172.972 174.700 -0.087 0.000 0.960 95 T CA -0.297 61.755 62.100 -0.080 0.000 1.051 95 T CB 0.792 69.633 68.868 -0.045 0.000 1.366 95 T HN 0.251 nan 8.240 nan 0.000 0.536 96 D N -0.340 120.026 120.400 -0.057 0.000 2.559 96 D HA 0.401 5.035 4.640 -0.011 0.000 0.250 96 D C 0.632 176.909 176.300 -0.038 0.000 1.135 96 D CA -0.823 53.143 54.000 -0.055 0.000 0.955 96 D CB 0.637 41.411 40.800 -0.044 0.000 1.442 96 D HN 0.334 nan 8.370 nan 0.000 0.471 97 L N 0.197 121.393 121.223 -0.045 0.000 2.201 97 L HA -0.098 4.236 4.340 -0.011 0.000 0.212 97 L C 1.888 178.760 176.870 0.003 0.000 1.105 97 L CA 1.783 56.600 54.840 -0.037 0.000 0.775 97 L CB -0.907 41.113 42.059 -0.065 0.000 0.913 97 L HN 0.710 nan 8.230 nan 0.000 0.440 98 H N -0.489 118.547 119.070 -0.056 0.000 2.293 98 H HA -0.133 4.417 4.556 -0.010 0.000 0.300 98 H C 1.948 177.270 175.328 -0.011 0.000 1.082 98 H CA 1.572 57.604 56.048 -0.026 0.000 1.308 98 H CB 0.237 29.980 29.762 -0.032 0.000 1.375 98 H HN 0.422 nan 8.280 nan 0.000 0.495 99 A N 0.685 123.453 122.820 -0.087 0.000 1.908 99 A HA -0.124 4.190 4.320 -0.011 0.000 0.218 99 A C 2.840 180.364 177.584 -0.099 0.000 1.181 99 A CA 1.769 53.744 52.037 -0.103 0.000 0.627 99 A CB -0.962 18.029 19.000 -0.015 0.000 0.818 99 A HN 0.331 nan 8.150 nan 0.000 0.445 100 V N -0.030 119.845 119.914 -0.065 0.000 2.427 100 V HA -0.235 3.879 4.120 -0.011 0.000 0.248 100 V C 2.402 178.471 176.094 -0.041 0.000 1.051 100 V CA 1.909 64.186 62.300 -0.039 0.000 1.048 100 V CB -0.583 31.224 31.823 -0.026 0.000 0.666 100 V HN 0.570 nan 8.190 nan 0.000 0.456 101 I N -0.746 119.784 120.570 -0.066 0.000 2.202 101 I HA -0.181 3.983 4.170 -0.011 0.000 0.242 101 I C 2.770 178.839 176.117 -0.079 0.000 1.091 101 I CA 1.143 62.408 61.300 -0.057 0.000 1.368 101 I CB -0.402 37.569 38.000 -0.047 0.000 1.058 101 I HN 0.195 nan 8.210 nan 0.000 0.410 102 R N 1.014 121.425 120.500 -0.147 0.000 2.091 102 R HA -0.101 4.233 4.340 -0.011 0.000 0.238 102 R C 2.263 178.521 176.300 -0.070 0.000 1.136 102 R CA 1.631 57.651 56.100 -0.133 0.000 0.959 102 R CB -1.285 28.887 30.300 -0.213 0.000 0.856 102 R HN 0.384 nan 8.270 nan 0.000 0.437 103 A N 1.078 123.863 122.820 -0.059 0.000 2.121 103 A HA -0.158 4.156 4.320 -0.011 0.000 0.218 103 A C 0.733 178.310 177.584 -0.012 0.000 1.154 103 A CA 1.025 53.046 52.037 -0.027 0.000 0.679 103 A CB -0.566 18.423 19.000 -0.017 0.000 0.795 103 A HN 0.530 nan 8.150 nan 0.000 0.458 104 N N -2.042 116.651 118.700 -0.013 0.000 2.727 104 N HA -0.168 4.565 4.740 -0.011 0.000 0.251 104 N C 0.049 175.570 175.510 0.018 0.000 1.040 104 N CA 0.944 53.994 53.050 0.000 0.000 0.712 104 N CB -1.762 36.723 38.487 -0.005 0.000 0.912 104 N HN 0.517 nan 8.380 nan 0.000 0.545 105 I N -0.640 119.951 120.570 0.035 0.000 3.968 105 I HA 0.200 4.364 4.170 -0.011 0.000 0.328 105 I C 1.250 177.449 176.117 0.137 0.000 1.290 105 I CA 0.361 61.702 61.300 0.068 0.000 1.163 105 I CB 0.089 38.123 38.000 0.058 0.000 1.024 105 I HN 0.362 nan 8.210 nan 0.000 0.413 106 L N 2.010 123.312 121.223 0.131 0.000 2.361 106 L HA 0.374 4.708 4.340 -0.011 0.000 0.278 106 L C 0.459 177.354 176.870 0.042 0.000 1.113 106 L CA -0.036 54.923 54.840 0.198 0.000 0.849 106 L CB -0.494 41.650 42.059 0.142 0.000 1.155 106 L HN 0.101 nan 8.230 nan 0.000 0.452 107 E N 3.645 123.731 120.200 -0.190 0.000 2.254 107 E HA 0.345 4.688 4.350 -0.011 0.000 0.261 107 E C -1.622 174.878 176.600 -0.166 0.000 1.051 107 E CA -1.498 54.726 56.400 -0.292 0.000 0.902 107 E CB 1.083 30.471 29.700 -0.520 0.000 1.168 107 E HN 0.558 nan 8.360 nan 0.000 0.423 108 P HA -0.179 nan 4.420 nan 0.000 0.216 108 P C 1.468 178.789 177.300 0.034 0.000 1.150 108 P CA 0.893 64.001 63.100 0.012 0.000 0.843 108 P CB 0.175 31.880 31.700 0.009 0.000 0.787 109 V N -0.799 119.114 119.914 -0.002 0.000 2.343 109 V HA -0.281 3.833 4.120 -0.011 0.000 0.247 109 V C 2.251 178.500 176.094 0.259 0.000 1.051 109 V CA 1.916 64.284 62.300 0.114 0.000 1.036 109 V CB -1.409 30.465 31.823 0.086 0.000 0.654 109 V HN 0.291 nan 8.190 nan 0.000 0.451 110 H N -0.066 119.073 119.070 0.114 0.000 2.353 110 H HA -0.158 4.392 4.556 -0.011 0.000 0.300 110 H C 2.411 177.798 175.328 0.098 0.000 1.090 110 H CA 1.416 57.534 56.048 0.116 0.000 1.327 110 H CB 0.010 29.820 29.762 0.081 0.000 1.383 110 H HN 0.400 nan 8.280 nan 0.000 0.508 111 K N 0.897 121.433 120.400 0.226 0.000 2.026 111 K HA -0.180 4.134 4.320 -0.011 0.000 0.208 111 K C 2.289 179.012 176.600 0.205 0.000 1.048 111 K CA 1.499 57.915 56.287 0.216 0.000 0.929 111 K CB -0.085 32.574 32.500 0.265 0.000 0.713 111 K HN 0.390 nan 8.250 nan 0.000 0.439 112 Q N -0.573 119.251 119.800 0.039 0.000 2.119 112 Q HA -0.186 4.148 4.340 -0.011 0.000 0.201 112 Q C 1.915 177.921 176.000 0.010 0.000 0.972 112 Q CA 1.381 57.032 55.803 -0.253 0.000 0.847 112 Q CB -0.142 28.440 28.738 -0.260 0.000 0.903 112 Q HN 0.321 nan 8.270 nan 0.000 0.433 113 Y N 0.591 120.766 120.300 -0.209 0.000 2.184 113 Y HA -0.163 4.381 4.550 -0.010 0.000 0.290 113 Y C 2.079 177.822 175.900 -0.262 0.000 1.129 113 Y CA 0.682 58.419 58.100 -0.605 0.000 1.144 113 Y CB -0.419 37.651 38.460 -0.649 0.000 0.995 113 Y HN -0.172 nan 8.280 nan 0.000 0.513 114 V N -0.787 119.008 119.914 -0.199 0.000 2.255 114 V HA -0.336 3.778 4.120 -0.011 0.000 0.247 114 V C 2.442 178.434 176.094 -0.169 0.000 1.051 114 V CA 1.977 64.139 62.300 -0.230 0.000 1.018 114 V CB -1.091 30.671 31.823 -0.101 0.000 0.641 114 V HN 0.292 nan 8.190 nan 0.000 0.445 115 V N -0.986 118.916 119.914 -0.021 0.000 2.343 115 V HA -0.296 3.817 4.120 -0.011 0.000 0.247 115 V C 2.194 178.295 176.094 0.012 0.000 1.051 115 V CA 2.441 64.769 62.300 0.046 0.000 1.036 115 V CB -0.836 31.145 31.823 0.264 0.000 0.654 115 V HN 0.674 nan 8.190 nan 0.000 0.451 116 Y N 1.166 121.423 120.300 -0.073 0.000 2.128 116 Y HA -0.303 4.241 4.550 -0.010 0.000 0.284 116 Y C 2.647 178.477 175.900 -0.115 0.000 1.154 116 Y CA 2.117 60.188 58.100 -0.048 0.000 1.149 116 Y CB -0.389 38.059 38.460 -0.021 0.000 0.976 116 Y HN 0.297 nan 8.280 nan 0.000 0.505 117 Q N -0.178 119.398 119.800 -0.373 0.000 2.124 117 Q HA -0.175 4.158 4.340 -0.011 0.000 0.202 117 Q C 2.327 178.117 176.000 -0.351 0.000 0.977 117 Q CA 1.913 57.454 55.803 -0.437 0.000 0.850 117 Q CB -0.236 28.184 28.738 -0.531 0.000 0.901 117 Q HN 0.523 nan 8.270 nan 0.000 0.429 118 L N 0.096 121.148 121.223 -0.284 0.000 2.056 118 L HA -0.188 4.145 4.340 -0.011 0.000 0.207 118 L C 2.272 179.009 176.870 -0.222 0.000 1.078 118 L CA 0.944 55.643 54.840 -0.235 0.000 0.749 118 L CB -0.378 41.563 42.059 -0.197 0.000 0.901 118 L HN 0.235 nan 8.230 nan 0.000 0.433 119 I N -0.128 120.313 120.570 -0.216 0.000 2.163 119 I HA -0.331 3.833 4.170 -0.011 0.000 0.243 119 I C 2.702 178.696 176.117 -0.205 0.000 1.085 119 I CA 1.419 62.610 61.300 -0.183 0.000 1.347 119 I CB -0.320 37.607 38.000 -0.122 0.000 1.044 119 I HN 0.229 nan 8.210 nan 0.000 0.408 120 K N 0.908 121.121 120.400 -0.311 0.000 2.032 120 K HA -0.176 4.138 4.320 -0.011 0.000 0.209 120 K C 2.069 178.609 176.600 -0.099 0.000 1.048 120 K CA 1.769 57.916 56.287 -0.234 0.000 0.927 120 K CB -0.033 32.241 32.500 -0.377 0.000 0.712 120 K HN 0.133 nan 8.250 nan 0.000 0.441 121 V N 1.537 121.359 119.914 -0.153 0.000 2.255 121 V HA -0.297 3.817 4.120 -0.011 0.000 0.247 121 V C 2.302 178.321 176.094 -0.124 0.000 1.051 121 V CA 2.045 64.238 62.300 -0.179 0.000 1.018 121 V CB -0.533 31.177 31.823 -0.189 0.000 0.641 121 V HN 0.319 nan 8.190 nan 0.000 0.445 122 I N -0.238 120.223 120.570 -0.181 0.000 2.286 122 I HA -0.232 3.931 4.170 -0.011 0.000 0.248 122 I C 2.663 178.589 176.117 -0.318 0.000 1.115 122 I CA 1.707 62.819 61.300 -0.312 0.000 1.392 122 I CB -0.485 37.301 38.000 -0.357 0.000 1.065 122 I HN 0.284 nan 8.210 nan 0.000 0.418 123 K N 0.625 120.948 120.400 -0.128 0.000 2.026 123 K HA -0.260 4.054 4.320 -0.011 0.000 0.208 123 K C 2.373 179.016 176.600 0.072 0.000 1.048 123 K CA 1.813 58.096 56.287 -0.007 0.000 0.929 123 K CB -0.313 32.211 32.500 0.040 0.000 0.713 123 K HN 0.230 nan 8.250 nan 0.000 0.439 124 Y N 1.775 122.061 120.300 -0.024 0.000 2.114 124 Y HA -0.223 4.321 4.550 -0.010 0.000 0.284 124 Y C 2.097 177.997 175.900 0.000 0.000 1.143 124 Y CA 1.716 59.823 58.100 0.012 0.000 1.135 124 Y CB -0.359 38.118 38.460 0.029 0.000 0.980 124 Y HN -0.008 nan 8.280 nan 0.000 0.499 125 L N -0.784 120.498 121.223 0.099 0.000 1.990 125 L HA -0.350 3.984 4.340 -0.011 0.000 0.213 125 L C 2.423 179.388 176.870 0.158 0.000 1.072 125 L CA 2.120 57.019 54.840 0.098 0.000 0.755 125 L CB -0.969 41.183 42.059 0.155 0.000 0.889 125 L HN 0.399 nan 8.230 nan 0.000 0.432 126 H N -0.871 118.259 119.070 0.099 0.000 2.423 126 H HA -0.109 4.441 4.556 -0.010 0.000 0.297 126 H C 2.498 177.900 175.328 0.123 0.000 1.075 126 H CA 1.004 57.181 56.048 0.215 0.000 1.342 126 H CB 0.137 30.011 29.762 0.187 0.000 1.395 126 H HN 0.449 nan 8.280 nan 0.000 0.530 127 S N 0.008 115.766 115.700 0.097 0.000 2.453 127 S HA -0.050 4.414 4.470 -0.011 0.000 0.231 127 S C 2.104 176.601 174.600 -0.172 0.000 1.005 127 S CA 0.718 58.900 58.200 -0.030 0.000 0.949 127 S CB -0.078 63.078 63.200 -0.074 0.000 0.774 127 S HN 0.425 nan 8.310 nan 0.000 0.510 128 G N 0.241 108.889 108.800 -0.253 0.000 3.233 128 G HA2 0.449 4.403 3.960 -0.011 0.000 0.227 128 G HA3 0.449 4.403 3.960 -0.011 0.000 0.227 128 G C 0.988 175.694 174.900 -0.324 0.000 1.175 128 G CA -0.123 44.758 45.100 -0.365 0.000 0.781 128 G HN 1.176 nan 8.290 nan 0.000 0.542 129 G N -0.672 107.917 108.800 -0.352 0.000 2.203 129 G HA2 -0.245 3.709 3.960 -0.011 0.000 0.263 129 G HA3 -0.245 3.709 3.960 -0.011 0.000 0.263 129 G C 0.070 174.568 174.900 -0.670 0.000 1.012 129 G CA 0.573 45.147 45.100 -0.877 0.000 0.749 129 G HN 0.649 nan 8.290 nan 0.000 0.512 130 L N -0.030 121.123 121.223 -0.117 0.000 2.325 130 L HA 0.827 5.161 4.340 -0.011 0.000 0.278 130 L C 0.071 177.144 176.870 0.338 0.000 1.023 130 L CA -0.994 53.895 54.840 0.082 0.000 0.811 130 L CB 1.444 43.537 42.059 0.057 0.000 1.249 130 L HN 0.117 nan 8.230 nan 0.000 0.431 131 L N 4.093 125.466 121.223 0.250 0.000 2.329 131 L HA 0.371 4.705 4.340 -0.011 0.000 0.279 131 L C 0.882 177.821 176.870 0.115 0.000 1.014 131 L CA -0.741 54.231 54.840 0.220 0.000 0.814 131 L CB 1.574 43.663 42.059 0.051 0.000 1.257 131 L HN 0.715 nan 8.230 nan 0.000 0.424 132 H N 3.661 122.734 119.070 0.005 0.000 2.343 132 H HA 0.036 4.586 4.556 -0.011 0.000 0.303 132 H C 0.878 176.096 175.328 -0.185 0.000 1.068 132 H CA 1.490 57.434 56.048 -0.173 0.000 1.359 132 H CB 0.558 30.137 29.762 -0.305 0.000 1.402 132 H HN 0.625 nan 8.280 nan 0.000 0.515 133 R N -0.614 119.920 120.500 0.058 0.000 3.977 133 R HA -0.199 4.135 4.340 -0.011 0.000 0.428 133 R C -0.325 175.993 176.300 0.030 0.000 1.079 133 R CA 1.350 57.440 56.100 -0.017 0.000 1.269 133 R CB -1.506 28.702 30.300 -0.154 0.000 1.856 133 R HN 0.366 nan 8.270 nan 0.000 0.551 134 D N -0.130 120.371 120.400 0.168 0.000 2.785 134 D HA 0.232 4.866 4.640 -0.011 0.000 0.324 134 D C -0.335 175.957 176.300 -0.014 0.000 1.523 134 D CA -0.133 53.908 54.000 0.069 0.000 0.789 134 D CB 0.394 41.184 40.800 -0.018 0.000 1.171 134 D HN 0.086 nan 8.370 nan 0.000 0.447 135 M N 1.817 121.313 119.600 -0.174 0.000 2.227 135 M HA 0.179 4.652 4.480 -0.011 0.000 0.349 135 M C 0.012 176.062 176.300 -0.417 0.000 1.443 135 M CA 0.563 55.597 55.300 -0.443 0.000 1.110 135 M CB 0.542 32.851 32.600 -0.486 0.000 1.773 135 M HN -0.020 nan 8.290 nan 0.000 0.463 136 K N 3.039 123.141 120.400 -0.497 0.000 2.556 136 K HA 0.522 4.836 4.320 -0.011 0.000 0.274 136 K C -2.988 173.339 176.600 -0.454 0.000 0.966 136 K CA -1.721 54.120 56.287 -0.745 0.000 0.865 136 K CB 1.289 33.238 32.500 -0.918 0.000 1.444 136 K HN 0.049 nan 8.250 nan 0.000 0.433 137 P HA -0.236 nan 4.420 nan 0.000 0.218 137 P C 1.147 178.385 177.300 -0.103 0.000 1.146 137 P CA 1.757 64.775 63.100 -0.136 0.000 0.813 137 P CB 0.102 31.822 31.700 0.033 0.000 0.778 138 S N -2.290 113.312 115.700 -0.164 0.000 2.489 138 S HA -0.002 4.462 4.470 -0.011 0.000 0.228 138 S C 1.640 176.145 174.600 -0.158 0.000 0.995 138 S CA 0.613 58.724 58.200 -0.149 0.000 0.934 138 S CB -0.894 62.175 63.200 -0.220 0.000 0.771 138 S HN 0.054 nan 8.310 nan 0.000 0.522 139 N N 1.048 119.629 118.700 -0.197 0.000 2.412 139 N HA 0.320 5.054 4.740 -0.011 0.000 0.184 139 N C -0.431 174.965 175.510 -0.191 0.000 1.101 139 N CA 0.268 53.203 53.050 -0.192 0.000 0.881 139 N CB -0.042 38.306 38.487 -0.231 0.000 0.969 139 N HN 0.491 nan 8.380 nan 0.000 0.459 140 I N 1.731 122.190 120.570 -0.184 0.000 2.337 140 I HA 0.202 4.366 4.170 -0.011 0.000 0.285 140 I C -0.359 175.678 176.117 -0.134 0.000 1.041 140 I CA -0.361 60.835 61.300 -0.173 0.000 1.199 140 I CB 0.893 38.778 38.000 -0.190 0.000 1.370 140 I HN -0.235 nan 8.210 nan 0.000 0.470 141 L N 6.837 127.986 121.223 -0.124 0.000 2.375 141 L HA 0.583 4.917 4.340 -0.011 0.000 0.271 141 L C -0.312 176.495 176.870 -0.106 0.000 1.107 141 L CA -0.553 54.219 54.840 -0.113 0.000 0.806 141 L CB 0.961 42.950 42.059 -0.115 0.000 1.146 141 L HN 0.446 nan 8.230 nan 0.000 0.447 142 L N 1.895 123.059 121.223 -0.098 0.000 2.350 142 L HA 0.533 4.867 4.340 -0.011 0.000 0.260 142 L C -0.735 176.094 176.870 -0.068 0.000 1.015 142 L CA -0.821 53.972 54.840 -0.079 0.000 0.821 142 L CB 2.286 44.297 42.059 -0.080 0.000 1.370 142 L HN 0.689 nan 8.230 nan 0.000 0.416 143 N N 0.195 118.879 118.700 -0.027 0.000 2.453 143 N HA 0.452 5.186 4.740 -0.011 0.000 0.290 143 N C 0.225 175.729 175.510 -0.010 0.000 1.250 143 N CA -0.390 52.650 53.050 -0.018 0.000 0.815 143 N CB 1.382 39.875 38.487 0.010 0.000 1.381 143 N HN 0.577 nan 8.380 nan 0.000 0.510 144 A N -1.105 121.714 122.820 -0.002 0.000 2.186 144 A HA -0.002 4.312 4.320 -0.011 0.000 0.219 144 A C 1.569 179.148 177.584 -0.008 0.000 1.159 144 A CA 1.990 54.025 52.037 -0.004 0.000 0.680 144 A CB -1.444 17.564 19.000 0.013 0.000 0.787 144 A HN 0.902 nan 8.150 nan 0.000 0.467 145 E N -2.647 117.563 120.200 0.017 0.000 2.465 145 E HA 0.306 4.650 4.350 -0.011 0.000 0.195 145 E C 0.776 177.427 176.600 0.085 0.000 1.028 145 E CA 0.484 56.908 56.400 0.040 0.000 0.899 145 E CB -1.560 28.176 29.700 0.060 0.000 1.032 145 E HN 1.172 nan 8.360 nan 0.000 0.468 146 C N 0.859 120.175 119.300 0.026 0.000 4.397 146 C HA -0.196 4.258 4.460 -0.011 0.000 0.291 146 C C 0.528 175.562 174.990 0.074 0.000 1.408 146 C CA 0.747 59.778 59.018 0.022 0.000 1.971 146 C CB -2.839 24.901 27.740 0.000 0.000 1.258 146 C HN 0.906 nan 8.230 nan 0.000 0.795 147 H N -0.453 118.615 119.070 -0.005 0.000 2.610 147 H HA 0.546 5.096 4.556 -0.010 0.000 0.336 147 H C 0.021 175.268 175.328 -0.135 0.000 1.087 147 H CA 0.510 56.520 56.048 -0.063 0.000 1.405 147 H CB 0.845 30.609 29.762 0.003 0.000 1.460 147 H HN 0.281 nan 8.280 nan 0.000 0.538 148 V N 6.142 125.685 119.914 -0.619 0.000 2.472 148 V HA 0.298 4.412 4.120 -0.011 0.000 0.290 148 V C -0.253 175.638 176.094 -0.338 0.000 1.037 148 V CA -0.544 61.510 62.300 -0.409 0.000 0.908 148 V CB 1.412 32.986 31.823 -0.415 0.000 0.985 148 V HN 0.784 nan 8.190 nan 0.000 0.454 149 K N 3.397 123.708 120.400 -0.149 0.000 2.578 149 K HA 0.525 4.838 4.320 -0.011 0.000 0.250 149 K C -1.372 175.194 176.600 -0.056 0.000 0.955 149 K CA -0.557 55.699 56.287 -0.052 0.000 0.825 149 K CB 2.285 34.804 32.500 0.032 0.000 1.151 149 K HN 0.455 nan 8.250 nan 0.000 0.432 150 V N 3.015 122.915 119.914 -0.023 0.000 2.488 150 V HA 0.382 4.496 4.120 -0.011 0.000 0.277 150 V C 0.409 176.593 176.094 0.149 0.000 1.046 150 V CA -0.302 61.986 62.300 -0.020 0.000 0.986 150 V CB 0.954 32.730 31.823 -0.079 0.000 0.989 150 V HN 0.892 nan 8.190 nan 0.000 0.475 151 A N 3.289 126.128 122.820 0.032 0.000 2.352 151 A HA 0.733 5.047 4.320 -0.011 0.000 0.299 151 A C -0.130 177.469 177.584 0.026 0.000 1.160 151 A CA -0.615 51.452 52.037 0.050 0.000 0.933 151 A CB 0.312 19.258 19.000 -0.090 0.000 1.387 151 A HN 0.851 nan 8.150 nan 0.000 0.487 152 D N -1.351 119.036 120.400 -0.022 0.000 3.278 152 D HA -0.157 4.477 4.640 -0.011 0.000 0.233 152 D C -0.417 175.691 176.300 -0.321 0.000 1.149 152 D CA 1.013 54.950 54.000 -0.105 0.000 0.957 152 D CB -1.402 39.327 40.800 -0.118 0.000 0.913 152 D HN 0.433 nan 8.370 nan 0.000 0.409 153 F N -0.218 119.609 119.950 -0.205 0.000 2.692 153 F HA 0.250 4.770 4.527 -0.011 0.000 0.303 153 F C 2.377 178.040 175.800 -0.228 0.000 1.114 153 F CA 0.223 58.044 58.000 -0.299 0.000 1.361 153 F CB 0.523 39.426 39.000 -0.161 0.000 1.063 153 F HN 0.376 nan 8.300 nan 0.000 0.550 154 G N -0.046 108.704 108.800 -0.083 0.000 2.470 154 G HA2 -0.173 3.780 3.960 -0.011 0.000 0.220 154 G HA3 -0.173 3.780 3.960 -0.011 0.000 0.220 154 G C 1.412 176.252 174.900 -0.100 0.000 1.121 154 G CA 0.599 45.658 45.100 -0.069 0.000 0.766 154 G HN 0.401 nan 8.290 nan 0.000 0.553 155 L N 0.661 121.779 121.223 -0.174 0.000 2.728 155 L HA 0.348 4.681 4.340 -0.011 0.000 0.238 155 L C 1.725 178.480 176.870 -0.191 0.000 1.143 155 L CA -0.213 54.530 54.840 -0.161 0.000 0.937 155 L CB 0.039 42.005 42.059 -0.156 0.000 1.225 155 L HN 0.211 nan 8.230 nan 0.000 0.507 156 S N 1.260 116.839 115.700 -0.201 0.000 2.560 156 S HA 0.455 4.919 4.470 -0.011 0.000 0.284 156 S C 0.353 174.903 174.600 -0.084 0.000 1.327 156 S CA 0.311 58.428 58.200 -0.138 0.000 1.055 156 S CB 0.324 63.527 63.200 0.005 0.000 0.868 156 S HN 0.135 nan 8.310 nan 0.000 0.506 157 R N 1.060 121.504 120.500 -0.093 0.000 2.626 157 R HA 0.448 4.782 4.340 -0.011 0.000 0.274 157 R C -0.693 175.610 176.300 0.006 0.000 1.031 157 R CA -0.691 55.375 56.100 -0.056 0.000 0.898 157 R CB 1.355 31.553 30.300 -0.171 0.000 1.222 157 R HN 0.676 nan 8.270 nan 0.000 0.455 158 S N 1.185 116.909 115.700 0.040 0.000 2.580 158 S HA 0.234 4.698 4.470 -0.011 0.000 0.274 158 S C 0.849 175.517 174.600 0.113 0.000 1.329 158 S CA -0.417 57.779 58.200 -0.007 0.000 1.036 158 S CB 0.254 63.423 63.200 -0.053 0.000 0.919 158 S HN 0.496 nan 8.310 nan 0.000 0.515 159 F N 2.522 122.500 119.950 0.047 0.000 2.720 159 F HA 0.463 4.983 4.527 -0.011 0.000 0.301 159 F C 1.586 177.407 175.800 0.035 0.000 1.103 159 F CA 0.213 58.255 58.000 0.070 0.000 1.291 159 F CB -0.535 38.478 39.000 0.022 0.000 1.086 159 F HN 0.390 nan 8.300 nan 0.000 0.592 160 V N 0.864 120.605 119.914 -0.288 0.000 2.500 160 V HA 0.072 4.186 4.120 -0.011 0.000 0.243 160 V C 0.826 176.882 176.094 -0.064 0.000 1.039 160 V CA 1.000 63.190 62.300 -0.183 0.000 1.053 160 V CB -0.504 31.135 31.823 -0.308 0.000 0.695 160 V HN 0.250 nan 8.190 nan 0.000 0.463 161 N N 1.869 120.533 118.700 -0.060 0.000 2.415 161 N HA 0.406 5.140 4.740 -0.011 0.000 0.250 161 N C -0.117 175.409 175.510 0.027 0.000 1.127 161 N CA 0.714 53.757 53.050 -0.011 0.000 0.945 161 N CB 0.709 39.191 38.487 -0.009 0.000 1.196 161 N HN 0.551 nan 8.380 nan 0.000 0.499 162 I N 0.322 120.905 120.570 0.022 0.000 2.587 162 I HA 0.492 4.656 4.170 -0.011 0.000 0.284 162 I C 1.031 177.157 176.117 0.016 0.000 1.134 162 I CA -0.323 60.989 61.300 0.021 0.000 1.410 162 I CB -1.010 36.997 38.000 0.012 0.000 1.392 162 I HN 0.704 nan 8.210 nan 0.000 0.545 163 R N 3.778 124.283 120.500 0.008 0.000 2.781 163 R HA 0.984 5.317 4.340 -0.011 0.000 0.269 163 R C 0.352 176.635 176.300 -0.029 0.000 1.025 163 R CA -0.154 55.949 56.100 0.004 0.000 0.914 163 R CB 0.111 30.430 30.300 0.033 0.000 1.236 163 R HN 2.381 nan 8.270 nan 0.000 0.465 164 R N 0.418 120.905 120.500 -0.021 0.000 2.449 164 R HA 0.551 4.884 4.340 -0.011 0.000 0.296 164 R C -0.221 176.045 176.300 -0.057 0.000 1.047 164 R CA 0.288 56.366 56.100 -0.037 0.000 1.018 164 R CB -0.071 30.219 30.300 -0.015 0.000 0.962 164 R HN 0.887 nan 8.270 nan 0.000 0.428 165 V N 2.732 122.579 119.914 -0.111 0.000 2.378 165 V HA 0.490 4.604 4.120 -0.011 0.000 0.288 165 V C 0.455 176.493 176.094 -0.094 0.000 1.016 165 V CA -0.522 61.677 62.300 -0.169 0.000 0.840 165 V CB 1.919 33.474 31.823 -0.448 0.000 0.994 165 V HN 0.963 nan 8.190 nan 0.000 0.431 166 T N 3.655 118.191 114.554 -0.030 0.000 2.795 166 T HA 0.456 4.799 4.350 -0.011 0.000 0.282 166 T C -0.484 174.237 174.700 0.034 0.000 0.980 166 T CA -0.482 61.623 62.100 0.008 0.000 1.012 166 T CB 0.640 69.523 68.868 0.024 0.000 0.936 166 T HN 0.650 nan 8.240 nan 0.000 0.457 167 N N 4.042 122.776 118.700 0.056 0.000 2.577 167 N HA 0.326 5.060 4.740 -0.011 0.000 0.275 167 N C -0.505 175.075 175.510 0.116 0.000 1.091 167 N CA -0.592 52.505 53.050 0.080 0.000 0.843 167 N CB 0.859 39.391 38.487 0.075 0.000 1.295 167 N HN 0.591 nan 8.380 nan 0.000 0.530 168 N N 3.471 122.210 118.700 0.065 0.000 2.238 168 N HA 0.188 4.922 4.740 -0.011 0.000 0.222 168 N C 1.465 176.941 175.510 -0.056 0.000 1.133 168 N CA -0.095 52.970 53.050 0.025 0.000 0.854 168 N CB 0.743 39.245 38.487 0.025 0.000 1.041 168 N HN 0.585 nan 8.380 nan 0.000 0.510 169 I N 1.602 122.147 120.570 -0.041 0.000 2.194 169 I HA -0.203 3.961 4.170 -0.011 0.000 0.246 169 I C -0.710 175.321 176.117 -0.143 0.000 1.093 169 I CA 1.491 62.751 61.300 -0.066 0.000 1.355 169 I CB -1.029 36.951 38.000 -0.034 0.000 1.046 169 I HN 0.009 nan 8.210 nan 0.000 0.413 170 P HA -0.122 nan 4.420 nan 0.000 0.225 170 P C 1.214 178.268 177.300 -0.410 0.000 1.148 170 P CA 1.045 63.905 63.100 -0.400 0.000 0.779 170 P CB 0.143 31.380 31.700 -0.772 0.000 0.780 171 L N -2.398 118.613 121.223 -0.353 0.000 2.616 171 L HA 0.250 4.584 4.340 -0.011 0.000 0.229 171 L C 1.275 178.072 176.870 -0.121 0.000 1.110 171 L CA 0.116 54.818 54.840 -0.231 0.000 0.884 171 L CB -1.357 40.589 42.059 -0.189 0.000 1.115 171 L HN -0.215 nan 8.230 nan 0.000 0.481 172 S N 0.496 116.134 115.700 -0.104 0.000 2.528 172 S HA 0.458 4.921 4.470 -0.011 0.000 0.277 172 S C 1.047 175.618 174.600 -0.047 0.000 1.297 172 S CA -0.234 57.930 58.200 -0.060 0.000 1.052 172 S CB -0.082 63.090 63.200 -0.047 0.000 0.917 172 S HN 0.308 nan 8.310 nan 0.000 0.492 173 I N 0.167 120.717 120.570 -0.033 0.000 4.154 173 I HA 0.161 4.324 4.170 -0.011 0.000 0.334 173 I C 0.668 176.777 176.117 -0.014 0.000 1.371 173 I CA -0.617 60.670 61.300 -0.022 0.000 1.110 173 I CB -0.634 37.353 38.000 -0.021 0.000 1.085 173 I HN 0.762 nan 8.210 nan 0.000 0.398 191 V N 5.311 124.688 119.914 -0.894 0.000 2.525 191 V HA 0.875 4.988 4.120 -0.011 0.000 0.299 191 V C -0.361 174.827 176.094 -1.509 0.000 1.034 191 V CA -0.272 61.450 62.300 -0.964 0.000 0.863 191 V CB 1.522 33.071 31.823 -0.458 0.000 0.999 191 V HN 0.981 nan 8.190 nan 0.000 0.423 192 A N 2.967 124.520 122.820 -2.112 0.000 2.292 192 A HA 0.603 4.916 4.320 -0.011 0.000 0.319 192 A C 1.150 178.206 177.584 -0.880 0.000 1.206 192 A CA -0.162 51.008 52.037 -1.446 0.000 0.835 192 A CB 0.936 19.133 19.000 -1.339 0.000 1.164 192 A HN 0.842 nan 8.150 nan 0.000 0.505 193 T N 1.223 115.534 114.554 -0.404 0.000 2.803 193 T HA -0.173 4.171 4.350 -0.011 0.000 0.269 193 T C 1.997 176.701 174.700 0.006 0.000 1.052 193 T CA 1.604 63.641 62.100 -0.106 0.000 1.136 193 T CB -0.231 68.580 68.868 -0.095 0.000 0.864 193 T HN 0.727 nan 8.240 nan 0.000 0.467 194 R N -0.059 120.390 120.500 -0.085 0.000 2.139 194 R HA -0.155 4.178 4.340 -0.011 0.000 0.243 194 R C 1.738 178.142 176.300 0.173 0.000 1.145 194 R CA 1.469 57.591 56.100 0.036 0.000 0.976 194 R CB -0.285 30.038 30.300 0.038 0.000 0.866 194 R HN 0.429 nan 8.270 nan 0.000 0.449 195 W N -0.196 121.063 121.300 -0.068 0.000 2.468 195 W HA -0.112 4.542 4.660 -0.011 0.000 0.262 195 W C 0.876 177.123 176.519 -0.454 0.000 1.241 195 W CA 0.495 57.671 57.345 -0.283 0.000 1.232 195 W CB -0.642 28.522 29.460 -0.492 0.000 1.124 195 W HN 0.223 nan 8.180 nan 0.000 0.597 196 Y N -0.965 119.537 120.300 0.336 0.000 2.481 196 Y HA 0.283 4.826 4.550 -0.011 0.000 0.247 196 Y C 1.124 177.231 175.900 0.344 0.000 1.151 196 Y CA -0.728 57.557 58.100 0.308 0.000 1.238 196 Y CB -0.259 38.298 38.460 0.162 0.000 1.179 196 Y HN -0.389 nan 8.280 nan 0.000 0.524 197 R N 1.602 122.280 120.500 0.296 0.000 2.442 197 R HA 0.460 4.794 4.340 -0.011 0.000 0.291 197 R C 0.330 176.539 176.300 -0.151 0.000 1.069 197 R CA -0.174 55.988 56.100 0.103 0.000 1.022 197 R CB 0.704 31.016 30.300 0.020 0.000 0.976 197 R HN 0.168 nan 8.270 nan 0.000 0.443 198 A N 5.481 128.048 122.820 -0.423 0.000 2.445 198 A HA 0.151 4.465 4.320 -0.011 0.000 0.242 198 A C -1.250 175.792 177.584 -0.904 0.000 1.075 198 A CA -1.196 50.154 52.037 -1.145 0.000 0.777 198 A CB 0.048 18.689 19.000 -0.599 0.000 1.013 198 A HN 0.551 nan 8.150 nan 0.000 0.493 199 P HA -0.219 nan 4.420 nan 0.000 0.216 199 P C 1.071 178.050 177.300 -0.535 0.000 1.150 199 P CA 1.635 64.289 63.100 -0.742 0.000 0.837 199 P CB 0.033 31.213 31.700 -0.867 0.000 0.786 200 E N 0.714 120.558 120.200 -0.593 0.000 2.153 200 E HA -0.145 4.198 4.350 -0.011 0.000 0.194 200 E C 2.110 178.596 176.600 -0.190 0.000 0.988 200 E CA 1.028 57.218 56.400 -0.350 0.000 0.811 200 E CB -1.232 28.274 29.700 -0.322 0.000 0.746 200 E HN 0.304 nan 8.360 nan 0.000 0.466 201 I N 1.036 121.488 120.570 -0.196 0.000 2.233 201 I HA -0.220 3.944 4.170 -0.011 0.000 0.243 201 I C 2.692 178.764 176.117 -0.075 0.000 1.093 201 I CA 0.766 62.011 61.300 -0.093 0.000 1.380 201 I CB -0.280 37.673 38.000 -0.078 0.000 1.067 201 I HN -0.014 nan 8.210 nan 0.000 0.413 202 L N 0.194 121.344 121.223 -0.122 0.000 2.127 202 L HA -0.208 4.126 4.340 -0.011 0.000 0.211 202 L C 2.220 179.059 176.870 -0.052 0.000 1.089 202 L CA 1.275 56.062 54.840 -0.088 0.000 0.757 202 L CB -0.417 41.571 42.059 -0.118 0.000 0.899 202 L HN 0.289 nan 8.230 nan 0.000 0.434 203 L N -0.676 120.522 121.223 -0.042 0.000 2.599 203 L HA 0.116 4.450 4.340 -0.011 0.000 0.230 203 L C 1.388 178.326 176.870 0.113 0.000 1.141 203 L CA 0.572 55.431 54.840 0.032 0.000 0.877 203 L CB -0.194 41.886 42.059 0.036 0.000 1.009 203 L HN 0.482 nan 8.230 nan 0.000 0.447 204 G N -0.460 108.398 108.800 0.097 0.000 2.141 204 G HA2 -0.277 3.676 3.960 -0.011 0.000 0.231 204 G HA3 -0.277 3.676 3.960 -0.011 0.000 0.231 204 G C 0.391 175.358 174.900 0.111 0.000 0.984 204 G CA 0.290 45.509 45.100 0.199 0.000 0.660 204 G HN 0.313 nan 8.290 nan 0.000 0.525 205 S N 0.588 116.307 115.700 0.033 0.000 2.563 205 S HA 0.384 4.848 4.470 -0.011 0.000 0.294 205 S C 1.661 176.246 174.600 -0.024 0.000 1.279 205 S CA 1.468 59.662 58.200 -0.011 0.000 1.069 205 S CB 0.533 63.709 63.200 -0.040 0.000 0.828 205 S HN 1.340 nan 8.310 nan 0.000 0.497 206 T N 0.647 115.161 114.554 -0.067 0.000 3.186 206 T HA 0.420 4.764 4.350 -0.011 0.000 0.257 206 T C 0.265 174.829 174.700 -0.228 0.000 1.029 206 T CA 0.012 62.027 62.100 -0.142 0.000 0.916 206 T CB -0.222 68.577 68.868 -0.116 0.000 1.041 206 T HN 0.759 nan 8.240 nan 0.000 0.562 207 K N 1.124 121.434 120.400 -0.150 0.000 2.339 207 K HA 0.595 4.909 4.320 -0.011 0.000 0.264 207 K C -1.127 175.460 176.600 -0.020 0.000 0.986 207 K CA -0.895 55.321 56.287 -0.118 0.000 0.866 207 K CB 0.193 32.656 32.500 -0.062 0.000 1.103 207 K HN 0.357 nan 8.250 nan 0.000 0.441 208 Y N 1.448 121.738 120.300 -0.016 0.000 2.316 208 Y HA 0.495 5.041 4.550 -0.008 0.000 0.331 208 Y C 1.328 177.173 175.900 -0.092 0.000 1.083 208 Y CA -0.459 57.625 58.100 -0.026 0.000 1.206 208 Y CB 1.645 40.127 38.460 0.037 0.000 1.195 208 Y HN 0.780 nan 8.280 nan 0.000 0.497 209 T N -1.014 113.528 114.554 -0.020 0.000 2.883 209 T HA 0.402 4.746 4.350 -0.011 0.000 0.296 209 T C 0.659 175.126 174.700 -0.389 0.000 1.117 209 T CA -1.137 60.806 62.100 -0.261 0.000 1.006 209 T CB 1.831 70.584 68.868 -0.191 0.000 1.191 209 T HN 0.528 nan 8.240 nan 0.000 0.508 210 K N 0.463 120.465 120.400 -0.663 0.000 2.211 210 K HA -0.043 4.271 4.320 -0.011 0.000 0.204 210 K C 2.342 178.829 176.600 -0.190 0.000 1.047 210 K CA 1.418 57.283 56.287 -0.703 0.000 0.935 210 K CB -0.741 31.311 32.500 -0.747 0.000 0.728 210 K HN 0.811 nan 8.250 nan 0.000 0.452 211 G N 1.694 110.413 108.800 -0.135 0.000 2.485 211 G HA2 -0.249 3.704 3.960 -0.011 0.000 0.221 211 G HA3 -0.249 3.704 3.960 -0.011 0.000 0.221 211 G C 1.440 176.373 174.900 0.055 0.000 1.115 211 G CA 0.704 45.795 45.100 -0.014 0.000 0.751 211 G HN 0.182 nan 8.290 nan 0.000 0.567 212 I N 0.841 121.419 120.570 0.013 0.000 2.142 212 I HA -0.141 4.022 4.170 -0.011 0.000 0.240 212 I C 2.263 178.457 176.117 0.128 0.000 1.078 212 I CA 1.378 62.711 61.300 0.054 0.000 1.343 212 I CB -0.156 37.842 38.000 -0.003 0.000 1.046 212 I HN 0.045 nan 8.210 nan 0.000 0.405 213 D N 0.326 120.806 120.400 0.132 0.000 2.178 213 D HA -0.122 4.512 4.640 -0.011 0.000 0.202 213 D C 2.235 178.589 176.300 0.091 0.000 0.974 213 D CA 1.121 55.196 54.000 0.124 0.000 0.841 213 D CB -0.100 40.810 40.800 0.183 0.000 0.953 213 D HN 0.212 nan 8.370 nan 0.000 0.478 214 M N -0.398 119.275 119.600 0.121 0.000 2.159 214 M HA -0.124 4.350 4.480 -0.011 0.000 0.263 214 M C 2.087 178.427 176.300 0.066 0.000 1.063 214 M CA 0.786 56.128 55.300 0.069 0.000 1.110 214 M CB -1.282 31.363 32.600 0.075 0.000 1.374 214 M HN 0.294 nan 8.290 nan 0.000 0.411 215 W N 1.333 122.629 121.300 -0.007 0.000 2.354 215 W HA -0.172 4.483 4.660 -0.008 0.000 0.315 215 W C 2.095 178.641 176.519 0.045 0.000 1.206 215 W CA 1.958 59.310 57.345 0.012 0.000 1.290 215 W CB -0.473 28.989 29.460 0.003 0.000 1.152 215 W HN 0.236 nan 8.180 nan 0.000 0.489 216 S N 1.394 117.233 115.700 0.232 0.000 2.387 216 S HA -0.260 4.204 4.470 -0.011 0.000 0.230 216 S C 1.712 176.320 174.600 0.014 0.000 1.035 216 S CA 1.662 59.967 58.200 0.174 0.000 1.014 216 S CB -0.937 62.334 63.200 0.119 0.000 0.836 216 S HN 0.285 nan 8.310 nan 0.000 0.466 217 L N 2.201 123.390 121.223 -0.056 0.000 2.046 217 L HA 0.039 4.373 4.340 -0.011 0.000 0.208 217 L C 2.271 179.041 176.870 -0.166 0.000 1.077 217 L CA 1.990 56.763 54.840 -0.113 0.000 0.747 217 L CB -1.350 40.642 42.059 -0.112 0.000 0.896 217 L HN 0.285 nan 8.230 nan 0.000 0.432 218 G N -1.081 107.570 108.800 -0.248 0.000 2.446 218 G HA2 -0.291 3.662 3.960 -0.011 0.000 0.217 218 G HA3 -0.291 3.662 3.960 -0.011 0.000 0.217 218 G C 1.580 176.259 174.900 -0.369 0.000 1.168 218 G CA 1.086 45.952 45.100 -0.390 0.000 0.771 218 G HN 0.551 nan 8.290 nan 0.000 0.551 219 C N 0.263 119.391 119.300 -0.287 0.000 2.429 219 C HA 0.038 4.491 4.460 -0.011 0.000 0.277 219 C C 2.831 177.819 174.990 -0.004 0.000 1.262 219 C CA 0.476 59.419 59.018 -0.125 0.000 1.733 219 C CB -1.055 26.736 27.740 0.085 0.000 2.010 219 C HN 0.466 nan 8.230 nan 0.000 0.483 220 I N 0.323 120.914 120.570 0.035 0.000 2.226 220 I HA -0.193 3.970 4.170 -0.011 0.000 0.245 220 I C 2.483 178.563 176.117 -0.061 0.000 1.100 220 I CA 1.121 62.426 61.300 0.010 0.000 1.374 220 I CB -0.458 37.503 38.000 -0.065 0.000 1.057 220 I HN 0.265 nan 8.210 nan 0.000 0.413 221 L N 1.118 122.264 121.223 -0.129 0.000 1.989 221 L HA -0.127 4.207 4.340 -0.011 0.000 0.211 221 L C 2.388 179.146 176.870 -0.188 0.000 1.071 221 L CA 2.424 57.163 54.840 -0.167 0.000 0.749 221 L CB -1.472 40.436 42.059 -0.251 0.000 0.890 221 L HN 0.224 nan 8.230 nan 0.000 0.431 222 G N -1.274 107.378 108.800 -0.247 0.000 2.469 222 G HA2 -0.370 3.584 3.960 -0.011 0.000 0.219 222 G HA3 -0.370 3.584 3.960 -0.011 0.000 0.219 222 G C 1.534 176.343 174.900 -0.152 0.000 1.150 222 G CA 0.910 45.864 45.100 -0.243 0.000 0.763 222 G HN 0.573 nan 8.290 nan 0.000 0.561 223 E N -0.178 119.962 120.200 -0.100 0.000 2.153 223 E HA -0.056 4.288 4.350 -0.011 0.000 0.194 223 E C 2.428 179.011 176.600 -0.028 0.000 0.988 223 E CA 0.530 56.908 56.400 -0.036 0.000 0.811 223 E CB -0.160 29.576 29.700 0.059 0.000 0.746 223 E HN 0.560 nan 8.360 nan 0.000 0.466 224 I N 0.129 120.678 120.570 -0.035 0.000 2.286 224 I HA -0.225 3.939 4.170 -0.011 0.000 0.245 224 I C 1.877 177.982 176.117 -0.019 0.000 1.104 224 I CA 0.342 61.633 61.300 -0.014 0.000 1.397 224 I CB -0.011 37.992 38.000 0.004 0.000 1.072 224 I HN 0.198 nan 8.210 nan 0.000 0.417 225 L N 0.531 121.724 121.223 -0.051 0.000 2.141 225 L HA -0.181 4.152 4.340 -0.011 0.000 0.209 225 L C 2.334 179.177 176.870 -0.044 0.000 1.094 225 L CA 1.626 56.433 54.840 -0.054 0.000 0.763 225 L CB -0.818 41.179 42.059 -0.103 0.000 0.908 225 L HN 0.544 nan 8.230 nan 0.000 0.437 226 C N -3.776 115.492 119.300 -0.052 0.000 3.392 226 C HA 0.683 5.137 4.460 -0.011 0.000 0.301 226 C C 1.712 176.679 174.990 -0.039 0.000 1.354 226 C CA -0.095 58.895 59.018 -0.046 0.000 1.732 226 C CB -0.001 27.702 27.740 -0.061 0.000 2.269 226 C HN 0.647 nan 8.230 nan 0.000 0.673 227 G N 1.031 109.811 108.800 -0.033 0.000 2.179 227 G HA2 -0.191 3.763 3.960 -0.011 0.000 0.260 227 G HA3 -0.191 3.763 3.960 -0.011 0.000 0.260 227 G C -0.167 174.719 174.900 -0.023 0.000 0.977 227 G CA 0.779 45.863 45.100 -0.026 0.000 0.641 227 G HN 0.723 nan 8.290 nan 0.000 0.533 228 K N -0.307 120.074 120.400 -0.031 0.000 2.536 228 K HA 0.480 4.794 4.320 -0.011 0.000 0.269 228 K C -2.965 173.599 176.600 -0.060 0.000 0.965 228 K CA -2.300 53.970 56.287 -0.029 0.000 0.860 228 K CB 2.616 35.083 32.500 -0.055 0.000 1.423 228 K HN -0.125 nan 8.250 nan 0.000 0.438 229 P HA 0.001 nan 4.420 nan 0.000 0.264 229 P C 0.443 177.572 177.300 -0.286 0.000 1.193 229 P CA 0.157 63.156 63.100 -0.169 0.000 0.763 229 P CB 0.217 31.719 31.700 -0.330 0.000 0.810 230 I N -0.581 119.799 120.570 -0.317 0.000 2.584 230 I HA 0.101 4.265 4.170 -0.011 0.000 0.255 230 I C 0.307 176.114 176.117 -0.517 0.000 1.145 230 I CA 1.131 62.161 61.300 -0.451 0.000 1.462 230 I CB -0.318 37.330 38.000 -0.587 0.000 1.102 230 I HN 0.048 nan 8.210 nan 0.000 0.433 231 F N 3.420 123.254 119.950 -0.193 0.000 2.531 231 F HA 0.447 4.969 4.527 -0.009 0.000 0.333 231 F C -2.336 173.234 175.800 -0.383 0.000 1.292 231 F CA -2.044 55.856 58.000 -0.166 0.000 1.184 231 F CB 0.902 39.901 39.000 -0.003 0.000 1.426 231 F HN -0.108 nan 8.300 nan 0.000 0.559 232 P HA 0.115 nan 4.420 nan 0.000 0.220 232 P C 0.589 177.642 177.300 -0.413 0.000 1.806 232 P CA 0.143 62.530 63.100 -1.188 0.000 0.976 232 P CB 0.206 31.179 31.700 -1.211 0.000 1.952 233 G N 1.345 110.128 108.800 -0.029 0.000 2.353 233 G HA2 0.101 4.055 3.960 -0.011 0.000 0.239 233 G HA3 0.101 4.055 3.960 -0.011 0.000 0.239 233 G C 1.115 176.198 174.900 0.305 0.000 1.295 233 G CA -0.156 45.043 45.100 0.164 0.000 0.884 233 G HN 0.354 nan 8.290 nan 0.000 0.537 234 S N 0.209 116.024 115.700 0.191 0.000 2.496 234 S HA 0.202 4.666 4.470 -0.011 0.000 0.224 234 S C 1.155 175.842 174.600 0.145 0.000 0.996 234 S CA 0.553 58.866 58.200 0.188 0.000 0.927 234 S CB -0.176 63.090 63.200 0.110 0.000 0.774 234 S HN 1.383 nan 8.310 nan 0.000 0.524 235 S N -0.987 114.785 115.700 0.119 0.000 2.672 235 S HA 0.445 4.908 4.470 -0.011 0.000 0.271 235 S C 0.510 175.146 174.600 0.061 0.000 1.171 235 S CA -0.183 58.062 58.200 0.074 0.000 0.817 235 S CB 0.614 63.839 63.200 0.041 0.000 1.150 235 S HN -0.029 nan 8.310 nan 0.000 0.478 236 T N 1.565 116.134 114.554 0.024 0.000 2.708 236 T HA -0.068 4.276 4.350 -0.011 0.000 0.266 236 T C 1.843 176.541 174.700 -0.003 0.000 1.037 236 T CA 1.592 63.694 62.100 0.002 0.000 1.146 236 T CB -0.417 68.432 68.868 -0.031 0.000 0.865 236 T HN 0.456 nan 8.240 nan 0.000 0.435 237 M N 1.595 121.194 119.600 -0.003 0.000 2.159 237 M HA -0.028 4.446 4.480 -0.011 0.000 0.263 237 M C 2.192 178.494 176.300 0.003 0.000 1.063 237 M CA 1.057 56.357 55.300 -0.001 0.000 1.110 237 M CB -1.397 31.205 32.600 0.003 0.000 1.374 237 M HN 0.340 nan 8.290 nan 0.000 0.411 238 N N -0.178 118.533 118.700 0.019 0.000 2.244 238 N HA -0.208 4.526 4.740 -0.011 0.000 0.183 238 N C 1.756 177.280 175.510 0.023 0.000 1.016 238 N CA 0.992 54.057 53.050 0.026 0.000 0.866 238 N CB 0.205 38.720 38.487 0.047 0.000 0.980 238 N HN 0.289 nan 8.380 nan 0.000 0.430 239 Q N 0.687 120.508 119.800 0.034 0.000 2.046 239 Q HA -0.035 4.298 4.340 -0.011 0.000 0.200 239 Q C 1.956 177.923 176.000 -0.056 0.000 0.975 239 Q CA 1.062 56.883 55.803 0.031 0.000 0.836 239 Q CB -0.265 28.512 28.738 0.066 0.000 0.896 239 Q HN 0.246 nan 8.270 nan 0.000 0.428 240 L N 0.818 122.003 121.223 -0.064 0.000 2.083 240 L HA -0.107 4.227 4.340 -0.011 0.000 0.209 240 L C 2.197 178.991 176.870 -0.126 0.000 1.083 240 L CA 1.831 56.610 54.840 -0.102 0.000 0.752 240 L CB -1.200 40.823 42.059 -0.061 0.000 0.899 240 L HN 0.438 nan 8.230 nan 0.000 0.433 241 E N -0.442 119.710 120.200 -0.081 0.000 2.051 241 E HA -0.232 4.112 4.350 -0.011 0.000 0.192 241 E C 2.296 178.848 176.600 -0.081 0.000 0.991 241 E CA 1.147 57.500 56.400 -0.078 0.000 0.799 241 E CB 0.108 29.794 29.700 -0.024 0.000 0.748 241 E HN 0.385 nan 8.360 nan 0.000 0.449 242 R N 0.011 120.484 120.500 -0.044 0.000 2.096 242 R HA -0.112 4.222 4.340 -0.011 0.000 0.235 242 R C 2.417 178.684 176.300 -0.055 0.000 1.127 242 R CA 1.217 57.329 56.100 0.020 0.000 0.968 242 R CB -0.229 30.140 30.300 0.115 0.000 0.861 242 R HN 0.266 nan 8.270 nan 0.000 0.440 243 I N 0.499 120.881 120.570 -0.314 0.000 2.133 243 I HA -0.262 3.901 4.170 -0.011 0.000 0.238 243 I C 2.043 178.040 176.117 -0.199 0.000 1.074 243 I CA 1.003 62.000 61.300 -0.505 0.000 1.342 243 I CB -0.250 37.490 38.000 -0.433 0.000 1.053 243 I HN 0.068 nan 8.210 nan 0.000 0.404 244 I N 1.159 121.595 120.570 -0.224 0.000 2.335 244 I HA -0.192 3.972 4.170 -0.011 0.000 0.251 244 I C 2.550 178.519 176.117 -0.247 0.000 1.129 244 I CA 1.589 62.692 61.300 -0.329 0.000 1.402 244 I CB -2.054 35.550 38.000 -0.660 0.000 1.069 244 I HN 0.273 nan 8.210 nan 0.000 0.424 245 G N -0.193 108.512 108.800 -0.157 0.000 2.625 245 G HA2 0.059 4.013 3.960 -0.011 0.000 0.214 245 G HA3 0.059 4.013 3.960 -0.011 0.000 0.214 245 G C 1.567 176.427 174.900 -0.067 0.000 1.132 245 G CA 0.704 45.754 45.100 -0.083 0.000 0.782 245 G HN 0.326 nan 8.290 nan 0.000 0.538 246 V N 0.448 120.319 119.914 -0.073 0.000 2.950 246 V HA 0.131 4.245 4.120 -0.011 0.000 0.231 246 V C 2.165 178.128 176.094 -0.218 0.000 1.205 246 V CA 0.806 63.018 62.300 -0.147 0.000 1.239 246 V CB 0.002 31.783 31.823 -0.069 0.000 1.050 246 V HN 0.421 nan 8.190 nan 0.000 0.498 247 I N -0.189 120.314 120.570 -0.112 0.000 3.684 247 I HA 0.493 4.656 4.170 -0.011 0.000 0.304 247 I C 0.619 176.705 176.117 -0.052 0.000 1.278 247 I CA 0.860 62.129 61.300 -0.051 0.000 1.272 247 I CB -1.352 36.741 38.000 0.155 0.000 1.029 247 I HN 0.425 nan 8.210 nan 0.000 0.458 248 D N 0.693 121.033 120.400 -0.101 0.000 10.806 248 D HA -0.218 4.416 4.640 -0.011 0.000 0.351 248 D C -0.339 175.870 176.300 -0.153 0.000 3.130 248 D CA 0.190 54.137 54.000 -0.089 0.000 2.646 248 D CB -1.599 39.187 40.800 -0.024 0.000 1.204 248 D HN 0.347 nan 8.370 nan 0.000 0.941 249 F N 1.243 121.113 119.950 -0.135 0.000 2.607 249 F HA 0.432 4.952 4.527 -0.012 0.000 0.374 249 F C -0.290 175.331 175.800 -0.299 0.000 1.104 249 F CA 0.302 58.174 58.000 -0.212 0.000 1.296 249 F CB 0.730 39.637 39.000 -0.155 0.000 1.085 249 F HN 0.540 nan 8.300 nan 0.000 0.584 250 P HA 0.134 nan 4.420 nan 0.000 0.274 250 P C -0.776 176.415 177.300 -0.181 0.000 1.246 250 P CA -0.565 62.258 63.100 -0.462 0.000 0.795 250 P CB 0.857 31.849 31.700 -1.178 0.000 1.006 251 S N 0.613 116.247 115.700 -0.111 0.000 2.608 251 S HA 0.052 4.516 4.470 -0.011 0.000 0.261 251 S C 1.180 175.753 174.600 -0.044 0.000 1.314 251 S CA -0.240 57.928 58.200 -0.053 0.000 0.992 251 S CB -0.020 63.166 63.200 -0.023 0.000 0.935 251 S HN 0.341 nan 8.310 nan 0.000 0.564 252 N N 1.181 119.863 118.700 -0.030 0.000 2.166 252 N HA -0.073 4.660 4.740 -0.011 0.000 0.186 252 N C 1.561 177.071 175.510 -0.000 0.000 1.019 252 N CA 1.575 54.614 53.050 -0.018 0.000 0.856 252 N CB -0.573 37.901 38.487 -0.022 0.000 0.993 252 N HN 0.734 nan 8.380 nan 0.000 0.426 253 E N 0.378 120.580 120.200 0.003 0.000 2.077 253 E HA -0.116 4.228 4.350 -0.011 0.000 0.193 253 E C 1.330 177.952 176.600 0.036 0.000 0.989 253 E CA 0.982 57.391 56.400 0.016 0.000 0.800 253 E CB -0.200 29.508 29.700 0.014 0.000 0.746 253 E HN 0.342 nan 8.360 nan 0.000 0.452 254 D N -0.227 120.200 120.400 0.045 0.000 2.117 254 D HA -0.115 4.519 4.640 -0.011 0.000 0.198 254 D C 2.126 178.520 176.300 0.155 0.000 0.982 254 D CA 1.530 55.595 54.000 0.108 0.000 0.828 254 D CB -0.339 40.527 40.800 0.111 0.000 0.967 254 D HN 0.251 nan 8.370 nan 0.000 0.464 255 V N 1.198 121.169 119.914 0.095 0.000 2.358 255 V HA -0.188 3.926 4.120 -0.011 0.000 0.246 255 V C 2.319 178.461 176.094 0.080 0.000 1.047 255 V CA 2.956 65.325 62.300 0.116 0.000 1.035 255 V CB -1.218 30.641 31.823 0.061 0.000 0.658 255 V HN 0.229 nan 8.190 nan 0.000 0.452 256 E N 0.386 120.614 120.200 0.046 0.000 2.268 256 E HA -0.043 4.301 4.350 -0.011 0.000 0.195 256 E C 2.296 178.911 176.600 0.024 0.000 0.995 256 E CA 1.827 58.243 56.400 0.026 0.000 0.836 256 E CB -1.064 28.644 29.700 0.013 0.000 0.763 256 E HN 1.091 nan 8.360 nan 0.000 0.491 257 S N 0.128 115.851 115.700 0.038 0.000 2.428 257 S HA 0.243 4.707 4.470 -0.011 0.000 0.230 257 S C 1.278 175.890 174.600 0.018 0.000 1.014 257 S CA 0.535 58.752 58.200 0.029 0.000 0.957 257 S CB -0.438 62.786 63.200 0.041 0.000 0.784 257 S HN 0.484 nan 8.310 nan 0.000 0.499 258 I N 1.885 122.474 120.570 0.031 0.000 2.598 258 I HA 0.015 4.179 4.170 -0.011 0.000 0.284 258 I C 0.798 176.910 176.117 -0.009 0.000 1.140 258 I CA -0.043 61.263 61.300 0.010 0.000 1.420 258 I CB 1.063 39.082 38.000 0.032 0.000 1.387 258 I HN 0.305 nan 8.210 nan 0.000 0.553 259 Q N 5.812 125.596 119.800 -0.028 0.000 3.026 259 Q HA 0.172 4.505 4.340 -0.011 0.000 0.258 259 Q C -0.581 175.387 176.000 -0.053 0.000 1.388 259 Q CA -0.071 55.706 55.803 -0.044 0.000 1.000 259 Q CB 0.348 29.055 28.738 -0.052 0.000 1.634 259 Q HN 0.695 nan 8.270 nan 0.000 0.571 260 S N 1.657 117.322 115.700 -0.058 0.000 2.536 260 S HA 0.516 4.979 4.470 -0.011 0.000 0.271 260 S C -2.364 172.127 174.600 -0.181 0.000 1.134 260 S CA -1.304 56.845 58.200 -0.085 0.000 0.897 260 S CB 1.366 64.574 63.200 0.013 0.000 1.094 260 S HN 0.364 nan 8.310 nan 0.000 0.473 261 P HA 0.224 nan 4.420 nan 0.000 0.231 261 P C 0.346 177.376 177.300 -0.451 0.000 1.168 261 P CA 0.572 63.353 63.100 -0.532 0.000 0.779 261 P CB -0.030 31.162 31.700 -0.848 0.000 0.844 262 F N -0.727 119.221 119.950 -0.003 0.000 2.717 262 F HA 0.385 4.910 4.527 -0.003 0.000 0.295 262 F C 2.337 178.143 175.800 0.010 0.000 1.117 262 F CA 0.050 58.051 58.000 0.002 0.000 1.361 262 F CB -1.335 37.664 39.000 -0.001 0.000 1.112 262 F HN -0.157 nan 8.300 nan 0.000 0.594 263 A N 1.166 124.081 122.820 0.158 0.000 1.869 263 A HA -0.273 4.041 4.320 -0.011 0.000 0.218 263 A C 2.308 179.953 177.584 0.102 0.000 1.203 263 A CA 2.164 54.274 52.037 0.121 0.000 0.638 263 A CB -0.763 18.290 19.000 0.090 0.000 0.831 263 A HN 0.311 nan 8.150 nan 0.000 0.450 264 K N -1.706 118.736 120.400 0.070 0.000 2.020 264 K HA -0.158 4.155 4.320 -0.011 0.000 0.212 264 K C 2.318 178.954 176.600 0.060 0.000 1.050 264 K CA 1.876 58.195 56.287 0.052 0.000 0.929 264 K CB -0.559 31.957 32.500 0.026 0.000 0.714 264 K HN 0.493 nan 8.250 nan 0.000 0.443 265 T N 0.776 115.374 114.554 0.074 0.000 2.788 265 T HA -0.098 4.245 4.350 -0.011 0.000 0.268 265 T C 1.809 176.554 174.700 0.076 0.000 1.044 265 T CA 1.267 63.411 62.100 0.072 0.000 1.139 265 T CB -0.041 68.879 68.868 0.086 0.000 0.867 265 T HN 0.133 nan 8.240 nan 0.000 0.454 266 M N 0.108 119.766 119.600 0.095 0.000 2.132 266 M HA -0.001 4.473 4.480 -0.011 0.000 0.263 266 M C 2.025 178.382 176.300 0.096 0.000 1.065 266 M CA 1.162 56.512 55.300 0.083 0.000 1.122 266 M CB -0.193 32.456 32.600 0.082 0.000 1.365 266 M HN 0.213 nan 8.290 nan 0.000 0.411 267 I N 0.294 120.929 120.570 0.109 0.000 2.252 267 I HA -0.221 3.943 4.170 -0.011 0.000 0.245 267 I C 2.285 178.477 176.117 0.126 0.000 1.102 267 I CA 1.553 62.942 61.300 0.149 0.000 1.385 267 I CB -1.300 36.776 38.000 0.128 0.000 1.064 267 I HN 0.384 nan 8.210 nan 0.000 0.414 268 E N 0.478 120.713 120.200 0.059 0.000 2.049 268 E HA -0.229 4.115 4.350 -0.011 0.000 0.198 268 E C 2.381 178.995 176.600 0.024 0.000 1.007 268 E CA 1.829 58.239 56.400 0.016 0.000 0.809 268 E CB -0.004 29.704 29.700 0.014 0.000 0.749 268 E HN 0.304 nan 8.360 nan 0.000 0.450 269 S N 0.463 116.192 115.700 0.048 0.000 2.359 269 S HA -0.126 4.338 4.470 -0.011 0.000 0.224 269 S C 2.053 176.698 174.600 0.075 0.000 1.035 269 S CA 0.810 59.039 58.200 0.048 0.000 1.018 269 S CB -0.163 63.065 63.200 0.046 0.000 0.876 269 S HN 0.171 nan 8.310 nan 0.000 0.448 270 L N 1.028 122.334 121.223 0.138 0.000 2.079 270 L HA -0.135 4.199 4.340 -0.011 0.000 0.210 270 L C 2.426 179.493 176.870 0.327 0.000 1.081 270 L CA 1.267 56.255 54.840 0.245 0.000 0.752 270 L CB -0.439 41.798 42.059 0.298 0.000 0.896 270 L HN 0.238 nan 8.230 nan 0.000 0.433 271 K N -0.063 120.395 120.400 0.097 0.000 2.218 271 K HA -0.240 4.074 4.320 -0.011 0.000 0.205 271 K C 2.286 178.808 176.600 -0.131 0.000 1.046 271 K CA 1.775 57.886 56.287 -0.294 0.000 0.933 271 K CB -0.147 32.146 32.500 -0.345 0.000 0.728 271 K HN 0.522 nan 8.250 nan 0.000 0.454 272 E N 1.499 121.683 120.200 -0.026 0.000 2.060 272 E HA -0.084 4.260 4.350 -0.011 0.000 0.189 272 E C 1.792 178.405 176.600 0.021 0.000 0.974 272 E CA 0.686 57.079 56.400 -0.012 0.000 0.808 272 E CB -0.228 29.470 29.700 -0.004 0.000 0.768 272 E HN 0.063 nan 8.360 nan 0.000 0.453 273 K N -0.686 119.749 120.400 0.059 0.000 2.097 273 K HA 0.107 4.420 4.320 -0.011 0.000 0.205 273 K C 0.937 177.591 176.600 0.089 0.000 1.050 273 K CA 1.119 57.447 56.287 0.067 0.000 0.938 273 K CB -0.154 32.389 32.500 0.071 0.000 0.718 273 K HN 0.471 nan 8.250 nan 0.000 0.442 274 V N 0.730 120.744 119.914 0.167 0.000 2.715 274 V HA 0.533 4.647 4.120 -0.011 0.000 0.310 274 V C 0.122 176.334 176.094 0.196 0.000 1.054 274 V CA -0.367 62.055 62.300 0.203 0.000 0.928 274 V CB 1.407 33.386 31.823 0.260 0.000 1.007 274 V HN 0.202 nan 8.190 nan 0.000 0.437 282 R N 0.907 121.407 120.500 0.000 0.000 2.335 282 R HA 0.273 4.607 4.340 -0.011 0.000 0.210 282 R C 0.587 176.890 176.300 0.004 0.000 0.892 282 R CA 0.857 56.961 56.100 0.006 0.000 1.048 282 R CB -0.165 30.147 30.300 0.019 0.000 1.067 282 R HN 0.360 nan 8.270 nan 0.000 0.524 283 D N 0.790 121.192 120.400 0.003 0.000 2.456 283 D HA 0.159 4.792 4.640 -0.011 0.000 0.219 283 D C 1.216 177.485 176.300 -0.051 0.000 1.126 283 D CA -0.655 53.355 54.000 0.017 0.000 0.890 283 D CB 0.508 41.333 40.800 0.042 0.000 1.025 283 D HN 0.423 nan 8.370 nan 0.000 0.511 284 I N -0.031 120.432 120.570 -0.179 0.000 2.584 284 I HA 0.070 4.234 4.170 -0.011 0.000 0.255 284 I C 1.300 177.314 176.117 -0.172 0.000 1.145 284 I CA 0.361 61.512 61.300 -0.248 0.000 1.462 284 I CB -0.304 37.478 38.000 -0.363 0.000 1.102 284 I HN 0.043 nan 8.210 nan 0.000 0.433 285 F N 1.966 121.997 119.950 0.134 0.000 2.206 285 F HA -0.053 4.468 4.527 -0.010 0.000 0.298 285 F C 2.622 178.477 175.800 0.092 0.000 1.090 285 F CA 1.440 59.537 58.000 0.162 0.000 1.323 285 F CB -1.464 37.597 39.000 0.102 0.000 1.028 285 F HN -0.031 nan 8.300 nan 0.000 0.492 286 T N 1.276 115.936 114.554 0.177 0.000 2.684 286 T HA -0.248 4.096 4.350 -0.011 0.000 0.267 286 T C 1.980 176.664 174.700 -0.027 0.000 1.036 286 T CA 1.944 64.087 62.100 0.072 0.000 1.148 286 T CB -0.418 68.474 68.868 0.040 0.000 0.863 286 T HN 0.412 nan 8.240 nan 0.000 0.436 287 K N 0.025 120.325 120.400 -0.167 0.000 2.103 287 K HA -0.149 4.165 4.320 -0.011 0.000 0.207 287 K C 1.995 178.354 176.600 -0.403 0.000 1.048 287 K CA 1.529 57.602 56.287 -0.358 0.000 0.930 287 K CB -0.607 31.558 32.500 -0.559 0.000 0.716 287 K HN 0.458 nan 8.250 nan 0.000 0.444 288 W N 1.709 123.012 121.300 0.004 0.000 2.443 288 W HA -0.010 4.644 4.660 -0.011 0.000 0.296 288 W C 3.073 179.577 176.519 -0.025 0.000 1.202 288 W CA 1.148 58.477 57.345 -0.026 0.000 1.312 288 W CB -0.269 29.174 29.460 -0.027 0.000 1.120 288 W HN 0.211 nan 8.180 nan 0.000 0.536 289 K N 0.967 121.482 120.400 0.191 0.000 2.032 289 K HA -0.205 4.109 4.320 -0.011 0.000 0.209 289 K C 1.475 178.103 176.600 0.047 0.000 1.048 289 K CA 2.070 58.420 56.287 0.105 0.000 0.927 289 K CB -1.458 31.099 32.500 0.095 0.000 0.712 289 K HN 0.220 nan 8.250 nan 0.000 0.441 290 N N 0.338 119.047 118.700 0.015 0.000 2.084 290 N HA -0.108 4.626 4.740 -0.011 0.000 0.190 290 N C 1.774 177.273 175.510 -0.019 0.000 1.030 290 N CA 1.548 54.590 53.050 -0.013 0.000 0.849 290 N CB -0.428 38.036 38.487 -0.038 0.000 1.012 290 N HN 0.385 nan 8.380 nan 0.000 0.423 291 L N 0.890 122.100 121.223 -0.022 0.000 2.005 291 L HA -0.007 4.327 4.340 -0.011 0.000 0.207 291 L C 1.964 178.820 176.870 -0.023 0.000 1.072 291 L CA 1.362 56.187 54.840 -0.026 0.000 0.744 291 L CB -0.586 41.460 42.059 -0.021 0.000 0.895 291 L HN 0.095 nan 8.230 nan 0.000 0.433 292 L N -1.100 120.129 121.223 0.009 0.000 2.056 292 L HA -0.199 4.135 4.340 -0.011 0.000 0.207 292 L C 2.462 179.321 176.870 -0.018 0.000 1.078 292 L CA 1.204 56.036 54.840 -0.013 0.000 0.749 292 L CB -0.537 41.526 42.059 0.007 0.000 0.901 292 L HN 0.298 nan 8.230 nan 0.000 0.433 293 L N -0.345 120.874 121.223 -0.006 0.000 2.217 293 L HA -0.139 4.194 4.340 -0.011 0.000 0.211 293 L C 2.657 179.517 176.870 -0.017 0.000 1.107 293 L CA 0.785 55.620 54.840 -0.009 0.000 0.783 293 L CB -0.456 41.602 42.059 -0.002 0.000 0.919 293 L HN 0.223 nan 8.230 nan 0.000 0.442 294 K N 1.047 121.434 120.400 -0.021 0.000 2.148 294 K HA -0.130 4.184 4.320 -0.011 0.000 0.204 294 K C 1.983 178.563 176.600 -0.033 0.000 1.050 294 K CA 1.333 57.605 56.287 -0.025 0.000 0.942 294 K CB 0.037 32.520 32.500 -0.027 0.000 0.724 294 K HN 0.302 nan 8.250 nan 0.000 0.446 295 I N 0.533 121.077 120.570 -0.043 0.000 2.333 295 I HA -0.143 4.021 4.170 -0.011 0.000 0.246 295 I C 0.755 176.848 176.117 -0.041 0.000 1.106 295 I CA 0.458 61.725 61.300 -0.054 0.000 1.411 295 I CB 0.023 37.976 38.000 -0.079 0.000 1.082 295 I HN 0.101 nan 8.210 nan 0.000 0.420 296 N N -0.310 118.370 118.700 -0.034 0.000 2.519 296 N HA 0.208 4.942 4.740 -0.011 0.000 0.291 296 N C -2.363 173.136 175.510 -0.019 0.000 1.107 296 N CA -1.825 51.210 53.050 -0.025 0.000 0.904 296 N CB 1.957 40.428 38.487 -0.027 0.000 1.500 296 N HN -0.284 nan 8.380 nan 0.000 0.510 297 P HA 0.029 nan 4.420 nan 0.000 0.223 297 P C 0.133 177.427 177.300 -0.010 0.000 1.151 297 P CA 1.131 64.224 63.100 -0.011 0.000 0.787 297 P CB 0.370 32.064 31.700 -0.010 0.000 0.788 298 K N -0.634 119.760 120.400 -0.011 0.000 2.437 298 K HA 0.290 4.603 4.320 -0.011 0.000 0.198 298 K C 0.633 177.227 176.600 -0.010 0.000 1.024 298 K CA -0.338 55.943 56.287 -0.010 0.000 1.148 298 K CB -0.002 32.492 32.500 -0.009 0.000 0.860 298 K HN 0.040 nan 8.250 nan 0.000 0.515 299 A N 1.749 124.562 122.820 -0.013 0.000 2.531 299 A HA -0.057 4.257 4.320 -0.011 0.000 0.236 299 A C -0.162 177.415 177.584 -0.011 0.000 1.062 299 A CA -0.068 51.960 52.037 -0.015 0.000 0.760 299 A CB 0.117 19.106 19.000 -0.019 0.000 0.995 299 A HN 0.203 nan 8.150 nan 0.000 0.501 300 D N 1.441 121.834 120.400 -0.012 0.000 2.338 300 D HA 0.202 4.836 4.640 -0.011 0.000 0.255 300 D C -0.145 176.147 176.300 -0.014 0.000 1.237 300 D CA -0.137 53.859 54.000 -0.006 0.000 0.883 300 D CB 0.220 41.023 40.800 0.005 0.000 1.087 300 D HN 0.335 nan 8.370 nan 0.000 0.485 301 C N 4.701 123.996 119.300 -0.009 0.000 2.395 301 C HA 0.211 4.665 4.460 -0.011 0.000 0.315 301 C C 0.750 175.727 174.990 -0.021 0.000 1.399 301 C CA -1.158 57.856 59.018 -0.006 0.000 1.788 301 C CB -1.960 25.785 27.740 0.007 0.000 2.564 301 C HN 0.568 nan 8.230 nan 0.000 0.552 302 N N 1.876 120.565 118.700 -0.019 0.000 2.315 302 N HA -0.028 4.706 4.740 -0.011 0.000 0.270 302 N C 1.106 176.594 175.510 -0.038 0.000 1.329 302 N CA 1.257 54.302 53.050 -0.009 0.000 0.860 302 N CB 0.812 39.330 38.487 0.051 0.000 1.095 302 N HN 0.680 nan 8.380 nan 0.000 0.487 303 E N 3.480 123.629 120.200 -0.085 0.000 2.204 303 E HA -0.193 4.151 4.350 -0.011 0.000 0.194 303 E C 1.553 178.166 176.600 0.023 0.000 0.989 303 E CA 1.572 57.860 56.400 -0.186 0.000 0.824 303 E CB -0.537 28.884 29.700 -0.466 0.000 0.756 303 E HN 0.894 nan 8.360 nan 0.000 0.477 304 E N -0.647 119.598 120.200 0.074 0.000 2.072 304 E HA 0.014 4.358 4.350 -0.011 0.000 0.191 304 E C 2.386 179.086 176.600 0.168 0.000 0.985 304 E CA 0.873 57.396 56.400 0.204 0.000 0.801 304 E CB -0.140 29.713 29.700 0.255 0.000 0.750 304 E HN 0.528 nan 8.360 nan 0.000 0.452 305 A N 0.779 123.501 122.820 -0.163 0.000 1.877 305 A HA -0.151 4.163 4.320 -0.011 0.000 0.216 305 A C 2.135 179.490 177.584 -0.382 0.000 1.186 305 A CA 1.027 52.640 52.037 -0.707 0.000 0.620 305 A CB -0.658 17.863 19.000 -0.799 0.000 0.822 305 A HN 0.239 nan 8.150 nan 0.000 0.443 306 L N -0.702 120.440 121.223 -0.135 0.000 2.131 306 L HA -0.191 4.143 4.340 -0.011 0.000 0.210 306 L C 2.286 179.155 176.870 -0.003 0.000 1.092 306 L CA 1.794 56.611 54.840 -0.037 0.000 0.759 306 L CB -0.625 41.596 42.059 0.270 0.000 0.903 306 L HN 0.506 nan 8.230 nan 0.000 0.435 307 D N 0.178 120.690 120.400 0.186 0.000 2.123 307 D HA -0.200 4.434 4.640 -0.011 0.000 0.200 307 D C 2.104 178.329 176.300 -0.125 0.000 0.976 307 D CA 0.655 54.737 54.000 0.138 0.000 0.831 307 D CB 0.184 41.222 40.800 0.397 0.000 0.974 307 D HN 0.101 nan 8.370 nan 0.000 0.469 308 L N 0.169 121.201 121.223 -0.318 0.000 2.056 308 L HA 0.003 4.337 4.340 -0.011 0.000 0.207 308 L C 2.045 178.648 176.870 -0.444 0.000 1.078 308 L CA 1.308 55.781 54.840 -0.612 0.000 0.749 308 L CB -0.890 40.751 42.059 -0.697 0.000 0.901 308 L HN 0.217 nan 8.230 nan 0.000 0.433 309 L N -0.211 120.718 121.223 -0.491 0.000 2.043 309 L HA -0.265 4.069 4.340 -0.011 0.000 0.212 309 L C 2.094 178.528 176.870 -0.727 0.000 1.075 309 L CA 2.372 56.815 54.840 -0.662 0.000 0.752 309 L CB -0.827 40.739 42.059 -0.822 0.000 0.891 309 L HN 0.487 nan 8.230 nan 0.000 0.432 310 D N -0.958 119.109 120.400 -0.555 0.000 2.117 310 D HA -0.192 4.441 4.640 -0.011 0.000 0.198 310 D C 2.134 178.381 176.300 -0.088 0.000 0.982 310 D CA 1.308 55.190 54.000 -0.197 0.000 0.828 310 D CB 0.048 40.861 40.800 0.022 0.000 0.967 310 D HN 0.297 nan 8.370 nan 0.000 0.464 311 K N -0.553 119.764 120.400 -0.137 0.000 2.211 311 K HA -0.027 4.286 4.320 -0.011 0.000 0.203 311 K C 2.009 178.563 176.600 -0.076 0.000 1.050 311 K CA 0.598 56.837 56.287 -0.080 0.000 0.945 311 K CB 0.078 32.519 32.500 -0.100 0.000 0.732 311 K HN 0.236 nan 8.250 nan 0.000 0.451 312 L N 0.240 121.368 121.223 -0.159 0.000 2.162 312 L HA -0.017 4.316 4.340 -0.011 0.000 0.205 312 L C 0.974 177.772 176.870 -0.120 0.000 1.086 312 L CA 0.554 55.306 54.840 -0.147 0.000 0.778 312 L CB 0.051 41.963 42.059 -0.245 0.000 0.928 312 L HN 0.079 nan 8.230 nan 0.000 0.446 313 L N 1.410 122.511 121.223 -0.204 0.000 2.719 313 L HA 0.197 4.531 4.340 -0.011 0.000 0.236 313 L C -0.282 176.756 176.870 0.280 0.000 1.285 313 L CA -0.246 54.475 54.840 -0.198 0.000 1.222 313 L CB -0.120 41.675 42.059 -0.441 0.000 1.493 313 L HN 0.208 nan 8.230 nan 0.000 0.415 314 Q N -0.201 119.808 119.800 0.349 0.000 2.230 314 Q HA 0.146 4.480 4.340 -0.011 0.000 0.253 314 Q C 0.600 176.848 176.000 0.413 0.000 0.919 314 Q CA -0.409 55.597 55.803 0.339 0.000 0.908 314 Q CB 2.125 30.985 28.738 0.202 0.000 1.245 314 Q HN 0.303 nan 8.270 nan 0.000 0.437 315 F N 2.279 122.350 119.950 0.201 0.000 2.075 315 F HA -0.157 4.362 4.527 -0.012 0.000 0.297 315 F C 1.039 176.842 175.800 0.006 0.000 1.113 315 F CA 1.107 59.140 58.000 0.056 0.000 1.218 315 F CB 0.257 39.262 39.000 0.009 0.000 0.984 315 F HN 0.502 nan 8.300 nan 0.000 0.472 316 N N 1.914 120.727 118.700 0.188 0.000 2.420 316 N HA 0.051 4.785 4.740 -0.011 0.000 0.262 316 N C -1.799 173.715 175.510 0.007 0.000 1.144 316 N CA -1.980 51.118 53.050 0.080 0.000 0.952 316 N CB 0.918 39.489 38.487 0.140 0.000 1.081 316 N HN 0.041 nan 8.380 nan 0.000 0.480 317 P HA -0.142 nan 4.420 nan 0.000 0.218 317 P C 0.775 178.064 177.300 -0.018 0.000 1.146 317 P CA 1.516 64.588 63.100 -0.047 0.000 0.813 317 P CB -0.215 31.429 31.700 -0.094 0.000 0.778 318 N N 0.446 119.139 118.700 -0.012 0.000 2.494 318 N HA -0.081 4.653 4.740 -0.011 0.000 0.182 318 N C 1.783 177.305 175.510 0.020 0.000 1.076 318 N CA 0.741 53.788 53.050 -0.004 0.000 0.908 318 N CB -0.783 37.703 38.487 -0.002 0.000 0.967 318 N HN 0.195 nan 8.380 nan 0.000 0.449 319 K N -0.112 120.314 120.400 0.042 0.000 2.356 319 K HA 0.115 4.429 4.320 -0.011 0.000 0.195 319 K C 0.148 176.782 176.600 0.058 0.000 1.037 319 K CA -0.149 56.172 56.287 0.057 0.000 1.014 319 K CB 0.354 32.904 32.500 0.083 0.000 0.815 319 K HN 0.421 nan 8.250 nan 0.000 0.507 320 R N 1.120 121.654 120.500 0.058 0.000 2.543 320 R HA 0.166 4.499 4.340 -0.011 0.000 0.277 320 R C 0.442 176.761 176.300 0.031 0.000 1.074 320 R CA -0.233 55.900 56.100 0.056 0.000 1.076 320 R CB 0.665 31.012 30.300 0.079 0.000 0.993 320 R HN 0.071 nan 8.270 nan 0.000 0.459 321 I N 2.557 123.135 120.570 0.014 0.000 2.618 321 I HA -0.073 4.090 4.170 -0.011 0.000 0.284 321 I C 0.434 176.562 176.117 0.019 0.000 1.146 321 I CA 0.315 61.620 61.300 0.009 0.000 1.425 321 I CB 0.592 38.582 38.000 -0.018 0.000 1.383 321 I HN 0.759 nan 8.210 nan 0.000 0.562 322 S N 5.945 121.665 115.700 0.034 0.000 2.593 322 S HA 0.270 4.733 4.470 -0.011 0.000 0.269 322 S C 1.168 175.797 174.600 0.048 0.000 1.334 322 S CA -0.178 58.056 58.200 0.055 0.000 1.015 322 S CB 1.641 64.878 63.200 0.062 0.000 0.912 322 S HN 0.810 nan 8.310 nan 0.000 0.541 323 A N 1.817 124.672 122.820 0.058 0.000 1.933 323 A HA -0.163 4.150 4.320 -0.011 0.000 0.218 323 A C 2.194 179.796 177.584 0.031 0.000 1.175 323 A CA 1.600 53.643 52.037 0.010 0.000 0.628 323 A CB -1.208 17.762 19.000 -0.050 0.000 0.814 323 A HN 0.981 nan 8.150 nan 0.000 0.444 324 N N -0.154 118.582 118.700 0.061 0.000 2.120 324 N HA -0.194 4.540 4.740 -0.011 0.000 0.188 324 N C 0.874 176.426 175.510 0.070 0.000 1.024 324 N CA 1.805 54.901 53.050 0.077 0.000 0.852 324 N CB -0.224 38.316 38.487 0.088 0.000 1.003 324 N HN 0.386 nan 8.380 nan 0.000 0.424 325 D N 0.526 120.961 120.400 0.058 0.000 2.162 325 D HA 0.025 4.658 4.640 -0.011 0.000 0.203 325 D C 1.816 178.146 176.300 0.050 0.000 0.967 325 D CA 0.799 54.830 54.000 0.052 0.000 0.840 325 D CB -0.385 40.447 40.800 0.052 0.000 0.972 325 D HN 0.372 nan 8.370 nan 0.000 0.482 326 A N 0.714 123.560 122.820 0.044 0.000 2.019 326 A HA -0.107 4.206 4.320 -0.011 0.000 0.219 326 A C 2.282 179.919 177.584 0.087 0.000 1.164 326 A CA 0.704 52.773 52.037 0.053 0.000 0.644 326 A CB -0.705 18.299 19.000 0.005 0.000 0.805 326 A HN 0.213 nan 8.150 nan 0.000 0.449 327 L N -0.927 120.327 121.223 0.052 0.000 2.131 327 L HA -0.172 4.161 4.340 -0.011 0.000 0.210 327 L C 2.146 178.873 176.870 -0.237 0.000 1.092 327 L CA 1.470 56.347 54.840 0.062 0.000 0.759 327 L CB -0.239 41.907 42.059 0.144 0.000 0.903 327 L HN 0.375 nan 8.230 nan 0.000 0.435 328 K N -1.639 118.601 120.400 -0.267 0.000 2.426 328 K HA -0.022 4.291 4.320 -0.011 0.000 0.193 328 K C 0.305 176.838 176.600 -0.111 0.000 1.028 328 K CA -0.137 55.925 56.287 -0.375 0.000 1.047 328 K CB -0.077 32.329 32.500 -0.157 0.000 0.821 328 K HN 0.195 nan 8.250 nan 0.000 0.513 329 H N 1.777 120.816 119.070 -0.052 0.000 2.848 329 H HA 0.015 4.565 4.556 -0.010 0.000 0.341 329 H C -1.910 173.460 175.328 0.071 0.000 1.060 329 H CA -1.347 54.722 56.048 0.035 0.000 1.444 329 H CB 1.147 30.956 29.762 0.078 0.000 1.446 329 H HN -0.163 nan 8.280 nan 0.000 0.583 330 P HA -0.208 nan 4.420 nan 0.000 0.218 330 P C 1.159 178.471 177.300 0.020 0.000 1.146 330 P CA 1.060 64.047 63.100 -0.189 0.000 0.813 330 P CB -0.079 31.479 31.700 -0.236 0.000 0.778 331 F N 0.694 120.679 119.950 0.059 0.000 2.250 331 F HA -0.151 4.370 4.527 -0.010 0.000 0.301 331 F C 1.630 177.548 175.800 0.197 0.000 1.077 331 F CA 1.354 59.470 58.000 0.192 0.000 1.348 331 F CB -0.280 38.910 39.000 0.317 0.000 1.040 331 F HN -0.148 nan 8.300 nan 0.000 0.509 332 V N -4.653 115.349 119.914 0.145 0.000 3.556 332 V HA 0.211 4.325 4.120 -0.011 0.000 0.287 332 V C 1.912 178.080 176.094 0.123 0.000 1.422 332 V CA 0.766 63.162 62.300 0.160 0.000 1.038 332 V CB -0.342 31.719 31.823 0.396 0.000 0.850 332 V HN 0.137 nan 8.190 nan 0.000 0.437 333 S N 0.695 116.430 115.700 0.058 0.000 2.488 333 S HA -0.113 4.351 4.470 -0.011 0.000 0.246 333 S C 1.730 176.302 174.600 -0.046 0.000 0.992 333 S CA 2.005 60.238 58.200 0.054 0.000 0.963 333 S CB -0.731 62.480 63.200 0.019 0.000 0.754 333 S HN 0.795 nan 8.310 nan 0.000 0.519 334 I N -0.883 119.572 120.570 -0.192 0.000 2.315 334 I HA -0.142 4.021 4.170 -0.011 0.000 0.248 334 I C 1.159 176.870 176.117 -0.678 0.000 1.117 334 I CA 1.700 62.732 61.300 -0.447 0.000 1.404 334 I CB -0.073 37.580 38.000 -0.578 0.000 1.071 334 I HN 0.288 nan 8.210 nan 0.000 0.419 335 F N -0.539 119.227 119.950 -0.308 0.000 2.678 335 F HA 0.162 4.683 4.527 -0.010 0.000 0.291 335 F C 1.050 176.479 175.800 -0.618 0.000 1.123 335 F CA -0.380 57.278 58.000 -0.570 0.000 1.395 335 F CB -0.561 37.878 39.000 -0.935 0.000 1.121 335 F HN 0.050 nan 8.300 nan 0.000 0.592 336 H N 2.084 120.986 119.070 -0.279 0.000 3.125 336 H HA 0.055 4.605 4.556 -0.010 0.000 0.310 336 H C -0.358 174.991 175.328 0.037 0.000 0.980 336 H CA 0.153 56.218 56.048 0.029 0.000 1.422 336 H CB 0.034 29.860 29.762 0.106 0.000 1.432 336 H HN 0.020 nan 8.280 nan 0.000 0.577 337 N N 6.150 124.716 118.700 -0.224 0.000 2.621 337 N HA 0.194 4.928 4.740 -0.011 0.000 0.271 337 N C -2.476 172.920 175.510 -0.191 0.000 1.181 337 N CA -1.970 50.951 53.050 -0.216 0.000 0.805 337 N CB 1.473 39.941 38.487 -0.032 0.000 1.351 337 N HN 0.330 nan 8.380 nan 0.000 0.539 338 P HA -0.011 nan 4.420 nan 0.000 0.223 338 P C 0.998 178.300 177.300 0.004 0.000 1.144 338 P CA 1.302 64.354 63.100 -0.080 0.000 0.783 338 P CB 0.058 31.730 31.700 -0.047 0.000 0.771 339 N N -0.703 117.990 118.700 -0.011 0.000 2.446 339 N HA 0.015 4.748 4.740 -0.011 0.000 0.179 339 N C 1.461 176.993 175.510 0.037 0.000 1.054 339 N CA 1.312 54.372 53.050 0.016 0.000 0.905 339 N CB -0.884 37.605 38.487 0.003 0.000 0.973 339 N HN 0.358 nan 8.380 nan 0.000 0.448 340 E N 0.042 120.274 120.200 0.053 0.000 2.734 340 E HA 0.309 4.652 4.350 -0.011 0.000 0.211 340 E C -0.462 176.205 176.600 0.112 0.000 0.991 340 E CA -0.378 56.069 56.400 0.077 0.000 1.065 340 E CB -0.383 29.369 29.700 0.088 0.000 1.047 340 E HN 0.786 nan 8.360 nan 0.000 0.470 341 E N 2.275 122.547 120.200 0.119 0.000 2.916 341 E HA 0.238 4.582 4.350 -0.011 0.000 0.217 341 E C -2.534 174.155 176.600 0.150 0.000 1.100 341 E CA -1.853 54.632 56.400 0.143 0.000 0.891 341 E CB 1.673 31.481 29.700 0.179 0.000 1.311 341 E HN 0.335 nan 8.360 nan 0.000 0.421 342 P HA 0.134 nan 4.420 nan 0.000 0.276 342 P C -0.591 176.897 177.300 0.314 0.000 1.244 342 P CA -0.401 62.831 63.100 0.221 0.000 0.801 342 P CB 1.113 32.947 31.700 0.223 0.000 1.006 343 N N -0.499 118.322 118.700 0.202 0.000 2.482 343 N HA 0.302 5.036 4.740 -0.011 0.000 0.279 343 N C -0.648 174.840 175.510 -0.038 0.000 1.182 343 N CA -0.524 52.573 53.050 0.078 0.000 0.969 343 N CB 0.707 39.219 38.487 0.042 0.000 1.201 343 N HN 0.376 nan 8.380 nan 0.000 0.523 344 C N 0.762 119.848 119.300 -0.358 0.000 2.435 344 C HA 0.368 4.822 4.460 -0.011 0.000 0.375 344 C C 1.674 176.563 174.990 -0.169 0.000 1.281 344 C CA -0.182 58.533 59.018 -0.504 0.000 1.963 344 C CB -0.843 26.392 27.740 -0.841 0.000 2.490 344 C HN 0.894 nan 8.230 nan 0.000 0.557 345 D N 2.996 123.399 120.400 0.005 0.000 2.178 345 D HA -0.020 4.614 4.640 -0.011 0.000 0.202 345 D C 0.947 177.300 176.300 0.089 0.000 0.974 345 D CA 1.806 55.849 54.000 0.072 0.000 0.841 345 D CB -0.203 40.670 40.800 0.122 0.000 0.953 345 D HN 0.897 nan 8.370 nan 0.000 0.478 346 H N -1.974 117.061 119.070 -0.058 0.000 2.754 346 H HA 0.593 5.143 4.556 -0.010 0.000 0.352 346 H C -1.059 174.217 175.328 -0.087 0.000 1.213 346 H CA -1.524 54.490 56.048 -0.056 0.000 1.244 346 H CB 1.235 30.974 29.762 -0.037 0.000 1.843 346 H HN 0.019 nan 8.280 nan 0.000 0.587 347 I N 2.791 123.293 120.570 -0.113 0.000 2.304 347 I HA 0.061 4.224 4.170 -0.011 0.000 0.291 347 I C 0.519 176.555 176.117 -0.136 0.000 1.018 347 I CA -0.742 60.440 61.300 -0.196 0.000 1.260 347 I CB 0.656 38.587 38.000 -0.114 0.000 1.390 347 I HN 0.413 nan 8.210 nan 0.000 0.475 348 I N 6.591 127.001 120.570 -0.265 0.000 2.752 348 I HA 0.014 4.177 4.170 -0.011 0.000 0.289 348 I C 0.694 176.807 176.117 -0.007 0.000 1.197 348 I CA 0.510 61.763 61.300 -0.078 0.000 1.432 348 I CB -0.529 37.409 38.000 -0.104 0.000 1.359 348 I HN 0.556 nan 8.210 nan 0.000 0.571 349 T N 4.887 119.475 114.554 0.057 0.000 2.928 349 T HA 0.640 4.983 4.350 -0.011 0.000 0.296 349 T C -0.321 174.402 174.700 0.038 0.000 1.000 349 T CA -0.672 61.450 62.100 0.038 0.000 0.989 349 T CB 1.770 70.664 68.868 0.045 0.000 1.005 349 T HN 0.312 nan 8.240 nan 0.000 0.442 350 I N 4.131 124.721 120.570 0.034 0.000 2.365 350 I HA 0.371 4.535 4.170 -0.011 0.000 0.291 350 I C -1.481 174.711 176.117 0.125 0.000 1.004 350 I CA -1.934 59.388 61.300 0.036 0.000 1.311 350 I CB 1.331 39.331 38.000 0.000 0.000 1.401 350 I HN 0.593 nan 8.210 nan 0.000 0.491 359 S N 1.264 116.856 115.700 -0.181 0.000 2.719 359 S HA 0.399 4.863 4.470 -0.011 0.000 0.285 359 S C 1.357 175.951 174.600 -0.009 0.000 1.137 359 S CA -0.653 57.510 58.200 -0.061 0.000 1.012 359 S CB 1.119 64.271 63.200 -0.081 0.000 1.134 359 S HN 0.348 nan 8.310 nan 0.000 0.544 360 I N 1.345 121.945 120.570 0.051 0.000 2.142 360 I HA -0.116 4.048 4.170 -0.011 0.000 0.240 360 I C 2.020 178.143 176.117 0.010 0.000 1.078 360 I CA 1.532 62.883 61.300 0.086 0.000 1.343 360 I CB -0.625 37.408 38.000 0.055 0.000 1.046 360 I HN 0.607 nan 8.210 nan 0.000 0.405 361 D N 0.578 120.950 120.400 -0.046 0.000 2.158 361 D HA -0.197 4.437 4.640 -0.011 0.000 0.197 361 D C 1.810 178.022 176.300 -0.146 0.000 0.995 361 D CA 1.267 55.216 54.000 -0.084 0.000 0.846 361 D CB -0.390 40.368 40.800 -0.070 0.000 0.941 361 D HN 0.314 nan 8.370 nan 0.000 0.456 362 D N -0.813 119.454 120.400 -0.221 0.000 2.117 362 D HA -0.123 4.510 4.640 -0.011 0.000 0.198 362 D C 1.980 178.045 176.300 -0.391 0.000 0.982 362 D CA 0.806 54.583 54.000 -0.370 0.000 0.828 362 D CB -0.363 40.081 40.800 -0.594 0.000 0.967 362 D HN 0.387 nan 8.370 nan 0.000 0.464 363 Y N 0.381 120.571 120.300 -0.184 0.000 2.220 363 Y HA -0.030 4.513 4.550 -0.011 0.000 0.291 363 Y C 2.617 178.402 175.900 -0.193 0.000 1.129 363 Y CA 0.724 58.686 58.100 -0.230 0.000 1.161 363 Y CB 0.039 38.426 38.460 -0.123 0.000 0.997 363 Y HN -0.159 nan 8.280 nan 0.000 0.522 364 R N 0.637 121.084 120.500 -0.087 0.000 2.081 364 R HA -0.209 4.124 4.340 -0.011 0.000 0.235 364 R C 1.917 177.912 176.300 -0.510 0.000 1.131 364 R CA 1.871 57.769 56.100 -0.337 0.000 0.960 364 R CB -0.325 29.746 30.300 -0.382 0.000 0.856 364 R HN 0.270 nan 8.270 nan 0.000 0.436 365 N N 0.281 118.816 118.700 -0.276 0.000 2.166 365 N HA -0.113 4.621 4.740 -0.011 0.000 0.186 365 N C 1.744 177.250 175.510 -0.006 0.000 1.019 365 N CA 1.056 54.041 53.050 -0.109 0.000 0.856 365 N CB -0.073 38.366 38.487 -0.079 0.000 0.993 365 N HN 0.195 nan 8.380 nan 0.000 0.426 366 L N -0.684 120.512 121.223 -0.045 0.000 2.141 366 L HA -0.095 4.239 4.340 -0.011 0.000 0.209 366 L C 1.963 178.988 176.870 0.258 0.000 1.094 366 L CA 0.526 55.401 54.840 0.058 0.000 0.763 366 L CB -0.126 41.817 42.059 -0.194 0.000 0.908 366 L HN 0.084 nan 8.230 nan 0.000 0.437 367 V N -1.538 118.517 119.914 0.234 0.000 2.379 367 V HA -0.260 3.854 4.120 -0.011 0.000 0.245 367 V C 2.244 178.530 176.094 0.320 0.000 1.044 367 V CA 1.290 63.758 62.300 0.280 0.000 1.036 367 V CB -0.575 31.374 31.823 0.210 0.000 0.664 367 V HN 0.309 nan 8.190 nan 0.000 0.453 368 Y N 1.214 121.579 120.300 0.109 0.000 2.274 368 Y HA -0.152 4.392 4.550 -0.010 0.000 0.290 368 Y C 2.857 178.795 175.900 0.064 0.000 1.145 368 Y CA 1.012 59.156 58.100 0.074 0.000 1.203 368 Y CB -1.207 37.286 38.460 0.054 0.000 0.984 368 Y HN 0.298 nan 8.280 nan 0.000 0.533 369 S N -0.212 115.625 115.700 0.229 0.000 2.383 369 S HA -0.192 4.272 4.470 -0.011 0.000 0.227 369 S C 1.915 176.596 174.600 0.134 0.000 1.026 369 S CA 1.356 59.645 58.200 0.148 0.000 0.981 369 S CB -0.190 63.087 63.200 0.129 0.000 0.818 369 S HN 0.400 nan 8.310 nan 0.000 0.472 370 E N 1.891 122.188 120.200 0.162 0.000 2.072 370 E HA -0.048 4.296 4.350 -0.011 0.000 0.191 370 E C 1.767 178.426 176.600 0.098 0.000 0.985 370 E CA 1.047 57.520 56.400 0.123 0.000 0.801 370 E CB -0.525 29.252 29.700 0.128 0.000 0.750 370 E HN 0.551 nan 8.360 nan 0.000 0.452 371 I N 0.150 120.794 120.570 0.123 0.000 2.163 371 I HA -0.288 3.875 4.170 -0.011 0.000 0.243 371 I C 2.356 178.500 176.117 0.046 0.000 1.085 371 I CA 1.330 62.679 61.300 0.083 0.000 1.347 371 I CB -0.394 37.659 38.000 0.088 0.000 1.044 371 I HN 0.077 nan 8.210 nan 0.000 0.408 372 S N 0.199 115.929 115.700 0.050 0.000 2.359 372 S HA -0.221 4.242 4.470 -0.011 0.000 0.224 372 S C 2.100 176.716 174.600 0.027 0.000 1.035 372 S CA 1.286 59.502 58.200 0.028 0.000 1.018 372 S CB -0.375 62.847 63.200 0.037 0.000 0.876 372 S HN 0.349 nan 8.310 nan 0.000 0.448 373 R N 0.907 121.431 120.500 0.039 0.000 2.105 373 R HA -0.037 4.297 4.340 -0.011 0.000 0.239 373 R C 2.439 178.753 176.300 0.022 0.000 1.135 373 R CA 1.226 57.344 56.100 0.031 0.000 0.967 373 R CB -0.088 30.235 30.300 0.039 0.000 0.861 373 R HN 0.304 nan 8.270 nan 0.000 0.442 374 R N 0.102 120.617 120.500 0.025 0.000 2.075 374 R HA -0.073 4.260 4.340 -0.011 0.000 0.232 374 R C 2.348 178.655 176.300 0.011 0.000 1.126 374 R CA 1.570 57.681 56.100 0.018 0.000 0.963 374 R CB -0.061 30.252 30.300 0.023 0.000 0.858 374 R HN 0.154 nan 8.270 nan 0.000 0.435 375 K N -0.001 120.405 120.400 0.009 0.000 2.057 375 K HA -0.145 4.168 4.320 -0.011 0.000 0.207 375 K C 2.197 178.796 176.600 -0.002 0.000 1.049 375 K CA 1.173 57.460 56.287 -0.000 0.000 0.931 375 K CB -0.069 32.427 32.500 -0.007 0.000 0.714 375 K HN 0.044 nan 8.250 nan 0.000 0.440 376 R N 1.157 121.658 120.500 0.002 0.000 2.070 376 R HA -0.166 4.168 4.340 -0.011 0.000 0.233 376 R C 2.285 178.585 176.300 0.001 0.000 1.137 376 R CA 1.751 57.852 56.100 0.001 0.000 0.945 376 R CB -0.054 30.249 30.300 0.005 0.000 0.845 376 R HN 0.230 nan 8.270 nan 0.000 0.430 377 E N 0.079 120.280 120.200 0.003 0.000 2.153 377 E HA -0.215 4.129 4.350 -0.011 0.000 0.194 377 E C 2.172 178.772 176.600 -0.001 0.000 0.988 377 E CA 1.404 57.805 56.400 0.002 0.000 0.811 377 E CB -0.110 29.592 29.700 0.003 0.000 0.746 377 E HN 0.330 nan 8.360 nan 0.000 0.466 378 L N 1.109 122.331 121.223 -0.001 0.000 2.056 378 L HA 0.024 4.358 4.340 -0.011 0.000 0.207 378 L C 2.859 179.725 176.870 -0.007 0.000 1.078 378 L CA 2.157 56.994 54.840 -0.004 0.000 0.749 378 L CB -1.741 40.315 42.059 -0.005 0.000 0.901 378 L HN 0.358 nan 8.230 nan 0.000 0.433 379 I N -0.125 120.441 120.570 -0.007 0.000 3.609 379 I HA 0.685 4.848 4.170 -0.011 0.000 0.305 379 I C 1.297 177.410 176.117 -0.006 0.000 1.239 379 I CA 0.962 62.257 61.300 -0.008 0.000 1.191 379 I CB -1.891 36.103 38.000 -0.009 0.000 1.020 379 I HN 0.931 nan 8.210 nan 0.000 0.471 380 S N 0.215 115.912 115.700 -0.005 0.000 2.300 380 S HA 0.685 5.149 4.470 -0.011 0.000 0.172 380 S C 0.074 174.671 174.600 -0.004 0.000 1.484 380 S CA 0.337 58.534 58.200 -0.004 0.000 1.265 380 S CB -0.466 62.732 63.200 -0.003 0.000 1.313 380 S HN 1.378 nan 8.310 nan 0.000 0.387 381 N N 0.000 118.697 118.700 -0.006 0.000 1.763 381 N HA 0.000 4.734 4.740 -0.011 0.000 0.220 381 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 381 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 381 N HN 0.000 nan 8.380 nan 0.000 0.667