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 2vqs_1_C DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQXXXXX XXXXPLKYLQ ELHELHEDWL IHXXRPQSCK VLVLDAD 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.713 174.700 0.022 0.000 1.109 12 T CA 0.000 62.103 62.100 0.005 0.000 1.349 12 T CB 0.000 68.871 68.868 0.005 0.000 0.612 13 K N 1.134 121.544 120.400 0.018 0.000 2.202 13 K HA 0.466 4.787 4.320 0.002 0.000 0.264 13 K C -0.655 176.004 176.600 0.097 0.000 1.010 13 K CA -0.590 55.730 56.287 0.056 0.000 0.940 13 K CB 0.494 33.039 32.500 0.074 0.000 0.983 13 K HN 0.356 nan 8.250 nan 0.000 0.475 14 Y N 0.945 121.256 120.300 0.018 0.000 2.425 14 Y HA 0.145 4.696 4.550 0.001 0.000 0.331 14 Y C 0.722 176.659 175.900 0.063 0.000 1.157 14 Y CA 0.753 58.871 58.100 0.031 0.000 1.372 14 Y CB 0.469 38.948 38.460 0.032 0.000 1.253 14 Y HN 0.842 nan 8.280 nan 0.000 0.536 15 A N 3.215 125.626 122.820 -0.682 0.000 3.153 15 A HA -0.326 3.994 4.320 0.002 0.000 0.265 15 A C 0.598 178.073 177.584 -0.181 0.000 1.212 15 A CA 1.040 52.777 52.037 -0.500 0.000 1.018 15 A CB -2.570 16.134 19.000 -0.494 0.000 1.130 15 A HN 0.853 nan 8.150 nan 0.000 0.873 16 E N -0.849 119.228 120.200 -0.205 0.000 2.437 16 E HA 0.356 4.707 4.350 0.002 0.000 0.263 16 E C 1.562 177.991 176.600 -0.286 0.000 1.030 16 E CA 1.308 57.457 56.400 -0.418 0.000 0.934 16 E CB -0.009 29.511 29.700 -0.300 0.000 0.943 16 E HN 1.776 nan 8.360 nan 0.000 0.444 17 G N 2.762 111.371 108.800 -0.319 0.000 2.205 17 G HA2 -0.376 3.584 3.960 0.002 0.000 0.269 17 G HA3 -0.376 3.584 3.960 0.002 0.000 0.269 17 G C 0.804 175.656 174.900 -0.079 0.000 0.977 17 G CA 1.196 46.206 45.100 -0.149 0.000 0.652 17 G HN 0.743 nan 8.290 nan 0.000 0.539 18 T N -2.993 111.515 114.554 -0.077 0.000 3.186 18 T HA 0.548 4.899 4.350 0.002 0.000 0.257 18 T C 0.443 175.142 174.700 -0.001 0.000 1.029 18 T CA 0.284 62.358 62.100 -0.043 0.000 0.916 18 T CB 0.618 69.438 68.868 -0.080 0.000 1.041 18 T HN 0.279 nan 8.240 nan 0.000 0.562 19 Q N 2.383 122.204 119.800 0.034 0.000 2.356 19 Q HA 0.491 4.832 4.340 0.002 0.000 0.270 19 Q C -2.537 173.512 176.000 0.081 0.000 1.058 19 Q CA -1.987 53.858 55.803 0.068 0.000 0.802 19 Q CB 2.513 31.319 28.738 0.113 0.000 1.303 19 Q HN 0.270 nan 8.270 nan 0.000 0.444 20 P HA 0.183 nan 4.420 nan 0.000 0.286 20 P C -0.244 177.150 177.300 0.157 0.000 1.293 20 P CA -0.549 62.623 63.100 0.121 0.000 0.770 20 P CB 0.502 32.271 31.700 0.114 0.000 1.206 21 F N 0.501 120.480 119.950 0.049 0.000 2.608 21 F HA 0.078 4.606 4.527 0.001 0.000 0.380 21 F C 0.123 175.956 175.800 0.056 0.000 1.083 21 F CA 1.178 59.209 58.000 0.052 0.000 1.266 21 F CB 0.005 39.032 39.000 0.045 0.000 1.076 21 F HN 0.068 nan 8.300 nan 0.000 0.574 22 T N 6.114 120.443 114.554 -0.374 0.000 2.812 22 T HA 0.503 4.854 4.350 0.002 0.000 0.282 22 T C -0.865 173.695 174.700 -0.233 0.000 0.990 22 T CA -0.625 61.369 62.100 -0.176 0.000 0.960 22 T CB 1.346 70.177 68.868 -0.062 0.000 0.948 22 T HN 0.312 nan 8.240 nan 0.000 0.438 23 V N 5.030 124.907 119.914 -0.062 0.000 2.398 23 V HA 0.471 4.592 4.120 0.002 0.000 0.286 23 V C -0.265 175.838 176.094 0.015 0.000 1.026 23 V CA -0.862 61.429 62.300 -0.014 0.000 0.868 23 V CB 1.340 33.198 31.823 0.058 0.000 0.982 23 V HN 0.725 nan 8.190 nan 0.000 0.443 24 L N 5.754 127.009 121.223 0.052 0.000 2.276 24 L HA 0.517 4.858 4.340 0.002 0.000 0.286 24 L C -0.629 176.301 176.870 0.100 0.000 1.024 24 L CA -0.645 54.256 54.840 0.103 0.000 0.826 24 L CB 1.329 43.508 42.059 0.200 0.000 1.211 24 L HN 0.400 nan 8.230 nan 0.000 0.422 25 I N 3.547 124.172 120.570 0.092 0.000 2.337 25 I HA 0.268 4.439 4.170 0.002 0.000 0.291 25 I C 0.405 176.613 176.117 0.152 0.000 1.046 25 I CA -0.032 61.329 61.300 0.101 0.000 1.324 25 I CB 0.494 38.557 38.000 0.106 0.000 1.409 25 I HN 0.578 nan 8.210 nan 0.000 0.494 26 E N 4.271 124.567 120.200 0.160 0.000 2.256 26 E HA 0.854 5.205 4.350 0.002 0.000 0.267 26 E C -0.041 176.700 176.600 0.235 0.000 0.892 26 E CA -0.698 55.849 56.400 0.243 0.000 0.775 26 E CB 3.101 32.925 29.700 0.207 0.000 1.207 26 E HN 0.793 nan 8.360 nan 0.000 0.420 27 G N 1.432 110.357 108.800 0.209 0.000 2.328 27 G HA2 0.053 4.014 3.960 0.002 0.000 0.295 27 G HA3 0.053 4.014 3.960 0.002 0.000 0.295 27 G C -0.792 173.959 174.900 -0.248 0.000 1.413 27 G CA -0.880 44.231 45.100 0.018 0.000 0.817 27 G HN 0.313 nan 8.290 nan 0.000 0.546 28 N N -0.738 117.811 118.700 -0.252 0.000 2.288 28 N HA 0.214 4.955 4.740 0.002 0.000 0.237 28 N C 0.875 176.440 175.510 0.092 0.000 1.311 28 N CA -0.306 52.670 53.050 -0.123 0.000 0.909 28 N CB 0.233 38.719 38.487 -0.001 0.000 1.167 28 N HN 0.444 nan 8.380 nan 0.000 0.476 29 I N 0.297 120.976 120.570 0.182 0.000 2.752 29 I HA 0.037 4.208 4.170 0.002 0.000 0.287 29 I C 1.431 177.631 176.117 0.139 0.000 1.188 29 I CA 0.332 61.761 61.300 0.216 0.000 1.427 29 I CB -0.034 38.133 38.000 0.277 0.000 1.365 29 I HN 0.710 nan 8.210 nan 0.000 0.585 30 G N 4.363 113.235 108.800 0.120 0.000 2.359 30 G HA2 -0.239 3.722 3.960 0.002 0.000 0.298 30 G HA3 -0.239 3.722 3.960 0.002 0.000 0.298 30 G C 0.354 175.293 174.900 0.066 0.000 1.030 30 G CA 0.443 45.591 45.100 0.080 0.000 1.149 30 G HN 0.903 nan 8.290 nan 0.000 0.512 31 S N -0.970 114.769 115.700 0.065 0.000 2.741 31 S HA 0.511 4.982 4.470 0.002 0.000 0.247 31 S C 1.666 176.291 174.600 0.040 0.000 1.050 31 S CA 0.642 58.867 58.200 0.041 0.000 1.025 31 S CB 0.826 64.043 63.200 0.029 0.000 0.897 31 S HN 2.299 nan 8.310 nan 0.000 0.508 32 G N 1.995 110.829 108.800 0.057 0.000 2.143 32 G HA2 -0.324 3.637 3.960 0.002 0.000 0.248 32 G HA3 -0.324 3.637 3.960 0.002 0.000 0.248 32 G C 0.827 175.791 174.900 0.107 0.000 0.991 32 G CA 0.609 45.752 45.100 0.071 0.000 0.689 32 G HN 0.511 nan 8.290 nan 0.000 0.522 33 K N -0.602 119.859 120.400 0.102 0.000 2.044 33 K HA -0.117 4.204 4.320 0.002 0.000 0.210 33 K C 2.664 179.351 176.600 0.145 0.000 1.049 33 K CA 2.002 58.370 56.287 0.135 0.000 0.927 33 K CB -0.319 32.256 32.500 0.124 0.000 0.713 33 K HN 0.416 nan 8.250 nan 0.000 0.443 34 T N 0.510 115.119 114.554 0.092 0.000 2.737 34 T HA -0.122 4.229 4.350 0.002 0.000 0.265 34 T C 1.913 176.629 174.700 0.027 0.000 1.038 34 T CA 1.741 63.873 62.100 0.054 0.000 1.144 34 T CB -0.370 68.516 68.868 0.031 0.000 0.866 34 T HN 0.287 nan 8.240 nan 0.000 0.434 35 T N 1.099 115.663 114.554 0.016 0.000 2.555 35 T HA -0.189 4.162 4.350 0.002 0.000 0.264 35 T C 1.602 176.230 174.700 -0.121 0.000 1.083 35 T CA 1.774 63.836 62.100 -0.064 0.000 1.179 35 T CB -0.766 68.086 68.868 -0.026 0.000 0.863 35 T HN 0.466 nan 8.240 nan 0.000 0.412 36 Y N 1.398 121.654 120.300 -0.074 0.000 2.228 36 Y HA -0.176 4.375 4.550 0.002 0.000 0.285 36 Y C 1.973 177.968 175.900 0.157 0.000 1.178 36 Y CA 1.205 59.327 58.100 0.036 0.000 1.202 36 Y CB -0.442 38.097 38.460 0.133 0.000 0.974 36 Y HN 0.178 nan 8.280 nan 0.000 0.527 37 L N -0.281 121.024 121.223 0.137 0.000 2.179 37 L HA -0.171 4.170 4.340 0.002 0.000 0.208 37 L C 2.110 179.038 176.870 0.095 0.000 1.096 37 L CA 0.748 55.673 54.840 0.140 0.000 0.779 37 L CB -0.532 41.582 42.059 0.091 0.000 0.922 37 L HN 0.184 nan 8.230 nan 0.000 0.443 38 N N -0.524 118.153 118.700 -0.040 0.000 2.205 38 N HA -0.210 4.531 4.740 0.002 0.000 0.186 38 N C 1.708 177.179 175.510 -0.064 0.000 1.015 38 N CA 1.166 54.169 53.050 -0.077 0.000 0.862 38 N CB -0.352 38.054 38.487 -0.135 0.000 0.986 38 N HN 0.404 nan 8.380 nan 0.000 0.429 39 H N -0.546 118.466 119.070 -0.095 0.000 2.456 39 H HA -0.018 4.539 4.556 0.001 0.000 0.296 39 H C 1.529 176.629 175.328 -0.380 0.000 1.079 39 H CA 0.636 56.530 56.048 -0.256 0.000 1.322 39 H CB -0.422 29.127 29.762 -0.355 0.000 1.388 39 H HN 0.281 nan 8.280 nan 0.000 0.538 40 F N 0.574 120.460 119.950 -0.106 0.000 2.615 40 F HA 0.011 4.539 4.527 0.001 0.000 0.297 40 F C 2.365 178.060 175.800 -0.175 0.000 1.124 40 F CA 0.433 58.388 58.000 -0.075 0.000 1.451 40 F CB 0.054 39.074 39.000 0.033 0.000 1.103 40 F HN 0.055 nan 8.300 nan 0.000 0.569 41 E N 1.895 122.099 120.200 0.007 0.000 2.284 41 E HA -0.242 4.109 4.350 0.002 0.000 0.200 41 E C 1.810 178.330 176.600 -0.133 0.000 1.008 41 E CA 1.354 57.730 56.400 -0.040 0.000 0.829 41 E CB -0.355 29.322 29.700 -0.039 0.000 0.744 41 E HN 0.464 nan 8.360 nan 0.000 0.491 42 K N -0.814 119.378 120.400 -0.346 0.000 2.458 42 K HA -0.063 4.258 4.320 0.002 0.000 0.194 42 K C 0.170 176.560 176.600 -0.349 0.000 1.024 42 K CA 0.457 56.521 56.287 -0.372 0.000 1.108 42 K CB -0.025 32.229 32.500 -0.410 0.000 0.846 42 K HN 0.278 nan 8.250 nan 0.000 0.518 43 Y N 0.410 120.738 120.300 0.046 0.000 2.696 43 Y HA 0.293 4.844 4.550 0.001 0.000 0.260 43 Y C 1.205 177.141 175.900 0.060 0.000 1.165 43 Y CA -1.093 57.038 58.100 0.051 0.000 1.189 43 Y CB 0.653 39.155 38.460 0.071 0.000 1.180 43 Y HN -0.166 nan 8.280 nan 0.000 0.538 44 K N 1.052 121.526 120.400 0.123 0.000 2.184 44 K HA -0.247 4.074 4.320 0.002 0.000 0.210 44 K C 0.909 177.565 176.600 0.093 0.000 1.048 44 K CA 1.395 57.736 56.287 0.089 0.000 0.931 44 K CB -0.201 32.325 32.500 0.042 0.000 0.718 44 K HN 0.450 nan 8.250 nan 0.000 0.465 45 N N 0.558 119.320 118.700 0.103 0.000 2.446 45 N HA -0.058 4.683 4.740 0.002 0.000 0.179 45 N C 0.540 176.098 175.510 0.081 0.000 1.054 45 N CA 0.801 53.899 53.050 0.080 0.000 0.905 45 N CB 0.262 38.791 38.487 0.069 0.000 0.973 45 N HN 0.296 nan 8.380 nan 0.000 0.448 46 D N -0.793 119.671 120.400 0.108 0.000 2.498 46 D HA 0.210 4.851 4.640 0.002 0.000 0.223 46 D C 0.055 176.414 176.300 0.098 0.000 1.125 46 D CA 0.016 54.066 54.000 0.083 0.000 0.835 46 D CB 1.700 42.535 40.800 0.058 0.000 1.086 46 D HN 0.125 nan 8.370 nan 0.000 0.510 47 I N 1.113 121.765 120.570 0.135 0.000 2.433 47 I HA 0.163 4.334 4.170 0.002 0.000 0.292 47 I C -0.294 175.883 176.117 0.101 0.000 1.001 47 I CA -0.690 60.695 61.300 0.141 0.000 1.119 47 I CB 2.869 41.006 38.000 0.228 0.000 1.289 47 I HN -0.073 nan 8.210 nan 0.000 0.438 48 C N 8.278 127.623 119.300 0.075 0.000 2.289 48 C HA 0.320 4.780 4.460 0.002 0.000 0.340 48 C C -0.040 174.968 174.990 0.031 0.000 1.152 48 C CA -0.551 58.495 59.018 0.047 0.000 1.650 48 C CB -1.114 26.649 27.740 0.038 0.000 2.203 48 C HN 0.562 nan 8.230 nan 0.000 0.511 49 L N 8.180 129.421 121.223 0.029 0.000 2.297 49 L HA 0.485 4.826 4.340 0.002 0.000 0.277 49 L C -0.899 175.964 176.870 -0.012 0.000 1.040 49 L CA -0.023 54.823 54.840 0.011 0.000 0.867 49 L CB 0.691 42.775 42.059 0.042 0.000 1.244 49 L HN 0.690 nan 8.230 nan 0.000 0.433 50 L N 4.798 126.001 121.223 -0.033 0.000 2.295 50 L HA 0.328 4.669 4.340 0.002 0.000 0.281 50 L C 0.622 177.456 176.870 -0.061 0.000 1.018 50 L CA -0.367 54.443 54.840 -0.051 0.000 0.841 50 L CB 1.791 43.812 42.059 -0.064 0.000 1.218 50 L HN 0.547 nan 8.230 nan 0.000 0.424 51 T N -0.456 114.059 114.554 -0.065 0.000 2.882 51 T HA 0.224 4.575 4.350 0.002 0.000 0.287 51 T C 0.269 174.901 174.700 -0.113 0.000 0.992 51 T CA -0.740 61.320 62.100 -0.067 0.000 1.076 51 T CB 1.149 69.981 68.868 -0.059 0.000 0.961 51 T HN 0.538 nan 8.240 nan 0.000 0.490 52 E N 3.865 124.006 120.200 -0.099 0.000 3.601 52 E HA -0.085 4.266 4.350 0.002 0.000 0.255 52 E C -1.676 174.685 176.600 -0.399 0.000 0.855 52 E CA -0.311 55.981 56.400 -0.180 0.000 0.956 52 E CB 0.392 30.025 29.700 -0.111 0.000 0.892 52 E HN 0.523 nan 8.360 nan 0.000 0.575 53 P HA 0.002 nan 4.420 nan 0.000 0.228 53 P C 0.814 177.371 177.300 -1.238 0.000 1.748 53 P CA 0.090 62.801 63.100 -0.648 0.000 0.909 53 P CB 0.001 31.455 31.700 -0.410 0.000 1.882 54 V N -0.133 119.101 119.914 -1.133 0.000 2.469 54 V HA -0.248 3.872 4.120 0.002 0.000 0.251 54 V C 2.511 178.362 176.094 -0.404 0.000 1.064 54 V CA 1.677 63.440 62.300 -0.895 0.000 1.066 54 V CB -0.968 30.637 31.823 -0.364 0.000 0.667 54 V HN 0.230 nan 8.190 nan 0.000 0.461 55 E N 0.967 120.985 120.200 -0.304 0.000 2.048 55 E HA -0.261 4.090 4.350 0.002 0.000 0.202 55 E C 2.218 178.773 176.600 -0.076 0.000 1.021 55 E CA 1.655 57.971 56.400 -0.140 0.000 0.825 55 E CB -0.422 29.209 29.700 -0.116 0.000 0.756 55 E HN 0.625 nan 8.360 nan 0.000 0.454 56 K N -0.276 120.053 120.400 -0.120 0.000 2.113 56 K HA -0.163 4.158 4.320 0.002 0.000 0.208 56 K C 2.023 178.851 176.600 0.379 0.000 1.047 56 K CA 1.369 57.713 56.287 0.095 0.000 0.928 56 K CB -0.205 32.344 32.500 0.082 0.000 0.716 56 K HN 0.250 nan 8.250 nan 0.000 0.446 57 W N 0.855 122.298 121.300 0.239 0.000 2.595 57 W HA 0.044 4.705 4.660 0.002 0.000 0.257 57 W C 1.634 178.269 176.519 0.193 0.000 1.267 57 W CA 0.134 57.674 57.345 0.325 0.000 1.300 57 W CB -0.536 29.142 29.460 0.364 0.000 1.120 57 W HN 0.074 nan 8.180 nan 0.000 0.618 58 R N -0.010 120.657 120.500 0.278 0.000 2.246 58 R HA -0.022 4.319 4.340 0.002 0.000 0.199 58 R C -0.017 176.331 176.300 0.080 0.000 0.984 58 R CA 0.463 56.649 56.100 0.144 0.000 1.015 58 R CB -0.106 30.242 30.300 0.080 0.000 0.930 58 R HN 0.010 nan 8.270 nan 0.000 0.475 59 N N -0.158 118.598 118.700 0.092 0.000 2.640 59 N HA 0.070 4.811 4.740 0.002 0.000 0.262 59 N C -1.692 173.839 175.510 0.035 0.000 1.174 59 N CA -0.256 52.819 53.050 0.040 0.000 0.791 59 N CB 1.547 40.049 38.487 0.025 0.000 1.279 59 N HN -0.261 nan 8.380 nan 0.000 0.535 60 V N 3.164 123.058 119.914 -0.034 0.000 2.247 60 V HA 0.328 4.449 4.120 0.002 0.000 0.262 60 V C -0.043 175.998 176.094 -0.089 0.000 1.096 60 V CA -0.845 61.373 62.300 -0.137 0.000 0.895 60 V CB -0.119 31.474 31.823 -0.384 0.000 1.141 60 V HN 0.768 nan 8.190 nan 0.000 0.478 61 N N 4.551 123.227 118.700 -0.039 0.000 2.666 61 N HA -0.222 4.519 4.740 0.002 0.000 0.274 61 N C 1.224 176.717 175.510 -0.027 0.000 1.043 61 N CA 1.593 54.629 53.050 -0.024 0.000 0.782 61 N CB -0.995 37.479 38.487 -0.022 0.000 0.912 61 N HN 1.208 nan 8.380 nan 0.000 0.556 62 G N -2.957 105.829 108.800 -0.023 0.000 2.420 62 G HA2 -0.327 3.634 3.960 0.002 0.000 0.221 62 G HA3 -0.327 3.634 3.960 0.002 0.000 0.221 62 G C 0.063 174.940 174.900 -0.039 0.000 1.117 62 G CA 0.039 45.123 45.100 -0.026 0.000 0.657 62 G HN 0.600 nan 8.290 nan 0.000 0.512 63 V N 2.033 121.915 119.914 -0.053 0.000 2.555 63 V HA 0.459 4.580 4.120 0.002 0.000 0.286 63 V C 0.532 176.579 176.094 -0.078 0.000 1.044 63 V CA 0.092 62.343 62.300 -0.081 0.000 1.026 63 V CB 1.498 33.268 31.823 -0.088 0.000 0.981 63 V HN 0.496 nan 8.190 nan 0.000 0.480 64 N N 4.533 123.172 118.700 -0.101 0.000 2.602 64 N HA 0.254 4.995 4.740 0.002 0.000 0.238 64 N C 0.726 176.163 175.510 -0.121 0.000 1.084 64 N CA -0.075 52.932 53.050 -0.071 0.000 0.952 64 N CB 0.454 38.903 38.487 -0.063 0.000 1.244 64 N HN 0.676 nan 8.380 nan 0.000 0.512 65 L N 1.853 123.054 121.223 -0.037 0.000 2.083 65 L HA -0.151 4.190 4.340 0.002 0.000 0.209 65 L C 1.814 178.606 176.870 -0.130 0.000 1.083 65 L CA 0.666 55.495 54.840 -0.018 0.000 0.752 65 L CB -0.271 41.923 42.059 0.224 0.000 0.899 65 L HN 0.485 nan 8.230 nan 0.000 0.433 66 L N 0.203 121.383 121.223 -0.072 0.000 2.046 66 L HA -0.230 4.111 4.340 0.002 0.000 0.208 66 L C 2.334 179.048 176.870 -0.261 0.000 1.077 66 L CA 1.801 56.461 54.840 -0.300 0.000 0.747 66 L CB -0.528 41.568 42.059 0.060 0.000 0.896 66 L HN 0.226 nan 8.230 nan 0.000 0.432 67 E N -0.524 119.600 120.200 -0.126 0.000 2.005 67 E HA -0.269 4.082 4.350 0.002 0.000 0.198 67 E C 2.227 178.721 176.600 -0.176 0.000 1.010 67 E CA 2.159 58.502 56.400 -0.096 0.000 0.825 67 E CB -0.377 29.258 29.700 -0.109 0.000 0.769 67 E HN 0.505 nan 8.360 nan 0.000 0.456 68 L N 0.504 121.532 121.223 -0.324 0.000 2.051 68 L HA -0.276 4.065 4.340 0.002 0.000 0.214 68 L C 2.755 179.457 176.870 -0.280 0.000 1.076 68 L CA 1.367 55.912 54.840 -0.492 0.000 0.758 68 L CB -0.514 40.891 42.059 -1.090 0.000 0.890 68 L HN 0.436 nan 8.230 nan 0.000 0.433 69 M N -0.936 118.493 119.600 -0.284 0.000 2.082 69 M HA -0.298 4.183 4.480 0.002 0.000 0.258 69 M C 2.427 178.584 176.300 -0.239 0.000 1.071 69 M CA 2.175 57.302 55.300 -0.289 0.000 1.103 69 M CB -0.687 31.427 32.600 -0.810 0.000 1.307 69 M HN 0.184 nan 8.290 nan 0.000 0.409 70 Y N 0.097 120.283 120.300 -0.190 0.000 2.114 70 Y HA -0.288 4.262 4.550 0.001 0.000 0.284 70 Y C 2.709 178.559 175.900 -0.084 0.000 1.143 70 Y CA 1.941 59.964 58.100 -0.129 0.000 1.135 70 Y CB -0.425 37.958 38.460 -0.129 0.000 0.980 70 Y HN 0.291 nan 8.280 nan 0.000 0.499 71 K N -0.050 120.392 120.400 0.070 0.000 2.044 71 K HA -0.245 4.076 4.320 0.002 0.000 0.210 71 K C -0.029 176.595 176.600 0.039 0.000 1.049 71 K CA 2.031 58.330 56.287 0.020 0.000 0.927 71 K CB -0.092 32.381 32.500 -0.044 0.000 0.713 71 K HN 0.103 nan 8.250 nan 0.000 0.443 72 D N -1.231 119.206 120.400 0.061 0.000 2.405 72 D HA 0.214 4.855 4.640 0.002 0.000 0.264 72 D C -2.309 174.100 176.300 0.183 0.000 1.240 72 D CA -2.223 51.863 54.000 0.142 0.000 0.893 72 D CB 1.540 42.478 40.800 0.230 0.000 1.198 72 D HN -0.087 nan 8.370 nan 0.000 0.514 73 P HA -0.085 nan 4.420 nan 0.000 0.214 73 P C 1.349 178.705 177.300 0.094 0.000 1.162 73 P CA 0.901 64.052 63.100 0.086 0.000 0.879 73 P CB 0.391 32.127 31.700 0.061 0.000 0.786 74 K N -0.270 120.174 120.400 0.074 0.000 2.281 74 K HA -0.190 4.130 4.320 0.002 0.000 0.203 74 K C 2.070 178.679 176.600 0.015 0.000 1.046 74 K CA 1.232 57.547 56.287 0.046 0.000 0.938 74 K CB -0.135 32.386 32.500 0.035 0.000 0.737 74 K HN 0.115 nan 8.250 nan 0.000 0.458 75 K N -0.846 119.570 120.400 0.026 0.000 2.141 75 K HA -0.074 4.247 4.320 0.002 0.000 0.202 75 K C 1.257 177.699 176.600 -0.263 0.000 1.045 75 K CA 0.722 56.931 56.287 -0.130 0.000 0.971 75 K CB 0.112 32.549 32.500 -0.105 0.000 0.795 75 K HN 0.083 nan 8.250 nan 0.000 0.459 76 W N 0.351 121.648 121.300 -0.006 0.000 3.177 76 W HA 0.317 4.978 4.660 0.001 0.000 0.309 76 W C 1.743 178.278 176.519 0.027 0.000 1.224 76 W CA 0.127 57.470 57.345 -0.004 0.000 1.718 76 W CB 0.293 29.732 29.460 -0.034 0.000 1.078 76 W HN 0.165 nan 8.180 nan 0.000 0.618 77 A N 0.794 123.722 122.820 0.180 0.000 1.873 77 A HA -0.292 4.029 4.320 0.002 0.000 0.218 77 A C 1.951 179.637 177.584 0.169 0.000 1.193 77 A CA 2.335 54.478 52.037 0.177 0.000 0.629 77 A CB -0.871 18.205 19.000 0.126 0.000 0.826 77 A HN 0.250 nan 8.150 nan 0.000 0.447 78 M N 0.813 120.459 119.600 0.077 0.000 2.163 78 M HA -0.105 4.376 4.480 0.002 0.000 0.258 78 M C -0.775 175.529 176.300 0.007 0.000 1.071 78 M CA 2.666 57.979 55.300 0.021 0.000 1.093 78 M CB -1.293 31.291 32.600 -0.027 0.000 1.285 78 M HN 0.256 nan 8.290 nan 0.000 0.420 79 P HA -0.168 nan 4.420 nan 0.000 0.215 79 P C 1.808 179.174 177.300 0.109 0.000 1.157 79 P CA 1.512 64.637 63.100 0.041 0.000 0.863 79 P CB -0.654 31.083 31.700 0.062 0.000 0.787 80 F N 1.712 121.691 119.950 0.049 0.000 2.043 80 F HA -0.247 4.281 4.527 0.002 0.000 0.297 80 F C 2.290 178.013 175.800 -0.128 0.000 1.118 80 F CA 1.963 59.953 58.000 -0.016 0.000 1.202 80 F CB -1.149 37.826 39.000 -0.042 0.000 0.965 80 F HN -0.177 nan 8.300 nan 0.000 0.482 81 Q N -0.040 119.565 119.800 -0.326 0.000 2.084 81 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 81 Q C 2.596 178.357 176.000 -0.398 0.000 0.978 81 Q CA 1.609 57.136 55.803 -0.461 0.000 0.844 81 Q CB -1.134 27.522 28.738 -0.137 0.000 0.898 81 Q HN 0.525 nan 8.270 nan 0.000 0.426 82 S N -0.137 115.401 115.700 -0.271 0.000 2.370 82 S HA -0.199 4.272 4.470 0.002 0.000 0.226 82 S C 1.855 176.285 174.600 -0.284 0.000 1.033 82 S CA 1.138 59.154 58.200 -0.306 0.000 1.011 82 S CB -0.270 62.778 63.200 -0.252 0.000 0.852 82 S HN 0.453 nan 8.310 nan 0.000 0.457 83 Y N 1.980 122.065 120.300 -0.359 0.000 2.200 83 Y HA -0.033 4.518 4.550 0.001 0.000 0.290 83 Y C 2.238 177.897 175.900 -0.402 0.000 1.137 83 Y CA 1.244 59.161 58.100 -0.304 0.000 1.163 83 Y CB -0.729 37.621 38.460 -0.183 0.000 0.988 83 Y HN 0.114 nan 8.280 nan 0.000 0.518 84 V N -0.490 118.939 119.914 -0.809 0.000 2.255 84 V HA -0.381 3.740 4.120 0.002 0.000 0.247 84 V C 2.294 178.079 176.094 -0.514 0.000 1.051 84 V CA 2.542 64.250 62.300 -0.987 0.000 1.018 84 V CB -1.336 29.665 31.823 -1.370 0.000 0.641 84 V HN 0.434 nan 8.190 nan 0.000 0.445 85 T N 0.564 114.870 114.554 -0.413 0.000 2.685 85 T HA -0.259 4.092 4.350 0.002 0.000 0.268 85 T C 1.855 176.412 174.700 -0.238 0.000 1.034 85 T CA 2.160 64.113 62.100 -0.245 0.000 1.149 85 T CB -0.409 68.296 68.868 -0.271 0.000 0.860 85 T HN 0.330 nan 8.240 nan 0.000 0.449 86 L N 1.630 122.659 121.223 -0.323 0.000 2.027 86 L HA -0.077 4.263 4.340 0.002 0.000 0.206 86 L C 2.762 179.483 176.870 -0.247 0.000 1.074 86 L CA 2.465 57.139 54.840 -0.275 0.000 0.745 86 L CB -1.453 40.438 42.059 -0.280 0.000 0.898 86 L HN 0.441 nan 8.230 nan 0.000 0.433 87 T N -3.225 111.114 114.554 -0.358 0.000 2.759 87 T HA -0.218 4.132 4.350 0.002 0.000 0.269 87 T C 1.906 176.552 174.700 -0.091 0.000 1.042 87 T CA 1.609 63.585 62.100 -0.206 0.000 1.140 87 T CB -0.477 68.363 68.868 -0.046 0.000 0.864 87 T HN 0.267 nan 8.240 nan 0.000 0.455 88 M N 0.885 120.436 119.600 -0.082 0.000 2.117 88 M HA 0.138 4.619 4.480 0.002 0.000 0.262 88 M C 2.498 178.782 176.300 -0.026 0.000 1.065 88 M CA 1.159 56.413 55.300 -0.077 0.000 1.114 88 M CB -1.242 31.331 32.600 -0.045 0.000 1.361 88 M HN 0.306 nan 8.290 nan 0.000 0.408 89 L N -0.179 121.057 121.223 0.021 0.000 2.083 89 L HA -0.259 4.082 4.340 0.002 0.000 0.209 89 L C 2.593 179.504 176.870 0.069 0.000 1.083 89 L CA 1.353 56.240 54.840 0.080 0.000 0.752 89 L CB -0.545 41.529 42.059 0.024 0.000 0.899 89 L HN 0.410 nan 8.230 nan 0.000 0.433 90 Q N -0.900 118.906 119.800 0.009 0.000 2.084 90 Q HA -0.178 4.162 4.340 0.002 0.000 0.202 90 Q C 2.413 178.417 176.000 0.006 0.000 0.978 90 Q CA 1.812 57.627 55.803 0.019 0.000 0.844 90 Q CB -0.104 28.627 28.738 -0.012 0.000 0.898 90 Q HN 0.376 nan 8.270 nan 0.000 0.426 91 S N -0.166 115.503 115.700 -0.051 0.000 2.354 91 S HA -0.181 4.290 4.470 0.002 0.000 0.219 91 S C 1.700 176.251 174.600 -0.080 0.000 1.035 91 S CA 1.040 59.180 58.200 -0.099 0.000 1.037 91 S CB -0.434 62.654 63.200 -0.187 0.000 0.956 91 S HN 0.438 nan 8.310 nan 0.000 0.428 92 H N 1.086 120.131 119.070 -0.042 0.000 2.466 92 H HA -0.085 4.472 4.556 0.002 0.000 0.297 92 H C 2.212 177.520 175.328 -0.033 0.000 1.113 92 H CA 1.858 57.874 56.048 -0.054 0.000 1.273 92 H CB -0.453 29.251 29.762 -0.097 0.000 1.371 92 H HN 0.594 nan 8.280 nan 0.000 0.528 93 T N -2.979 111.642 114.554 0.111 0.000 2.975 93 T HA 0.472 4.823 4.350 0.002 0.000 0.257 93 T C 1.058 175.779 174.700 0.036 0.000 1.003 93 T CA 0.239 62.380 62.100 0.068 0.000 0.932 93 T CB 0.159 69.113 68.868 0.144 0.000 1.087 93 T HN 0.357 nan 8.240 nan 0.000 0.512 94 A N 3.986 126.831 122.820 0.043 0.000 2.587 94 A HA 0.433 4.754 4.320 0.002 0.000 0.233 94 A C -1.968 175.627 177.584 0.018 0.000 1.049 94 A CA -0.673 51.383 52.037 0.032 0.000 0.754 94 A CB -0.300 18.710 19.000 0.017 0.000 0.977 94 A HN 0.378 nan 8.150 nan 0.000 0.509 95 P HA 0.488 nan 4.420 nan 0.000 0.279 95 P C -0.437 176.874 177.300 0.018 0.000 1.252 95 P CA -0.122 62.985 63.100 0.011 0.000 0.811 95 P CB 1.636 33.345 31.700 0.015 0.000 1.035 96 T N -0.103 114.463 114.554 0.019 0.000 3.159 96 T HA 0.190 4.541 4.350 0.002 0.000 0.343 96 T C 1.010 175.727 174.700 0.027 0.000 1.364 96 T CA -0.655 61.460 62.100 0.025 0.000 1.102 96 T CB 0.314 69.200 68.868 0.029 0.000 1.263 96 T HN 0.451 nan 8.240 nan 0.000 0.477 97 N N 2.487 121.203 118.700 0.027 0.000 2.331 97 N HA -0.027 4.714 4.740 0.002 0.000 0.180 97 N C 0.215 175.745 175.510 0.034 0.000 1.019 97 N CA 0.026 53.092 53.050 0.027 0.000 0.881 97 N CB 0.081 38.582 38.487 0.024 0.000 0.972 97 N HN 0.339 nan 8.380 nan 0.000 0.435 98 K N 1.443 121.867 120.400 0.040 0.000 2.440 98 K HA 0.046 4.367 4.320 0.002 0.000 0.270 98 K C 0.927 177.561 176.600 0.057 0.000 0.980 98 K CA 0.016 56.333 56.287 0.049 0.000 0.953 98 K CB 0.714 33.248 32.500 0.056 0.000 0.925 98 K HN 0.057 nan 8.250 nan 0.000 0.497 99 K N 0.594 121.028 120.400 0.058 0.000 2.305 99 K HA 0.039 4.360 4.320 0.002 0.000 0.199 99 K C 0.568 177.230 176.600 0.104 0.000 1.047 99 K CA 0.285 56.611 56.287 0.065 0.000 0.976 99 K CB -0.079 32.445 32.500 0.039 0.000 0.765 99 K HN 0.371 nan 8.250 nan 0.000 0.474 100 L N 0.184 121.473 121.223 0.110 0.000 2.401 100 L HA 0.382 4.723 4.340 0.002 0.000 0.266 100 L C -1.327 175.616 176.870 0.122 0.000 0.991 100 L CA -0.458 54.476 54.840 0.156 0.000 0.818 100 L CB 2.007 44.161 42.059 0.158 0.000 1.321 100 L HN -0.240 nan 8.230 nan 0.000 0.413 101 K N 5.004 125.474 120.400 0.117 0.000 2.426 101 K HA 0.648 4.969 4.320 0.002 0.000 0.254 101 K C -1.726 174.893 176.600 0.031 0.000 0.936 101 K CA -0.526 55.797 56.287 0.061 0.000 0.801 101 K CB 1.384 33.913 32.500 0.048 0.000 1.139 101 K HN 0.656 nan 8.250 nan 0.000 0.424 102 I N 5.129 125.694 120.570 -0.008 0.000 2.439 102 I HA 0.327 4.498 4.170 0.002 0.000 0.285 102 I C -0.547 175.533 176.117 -0.060 0.000 1.021 102 I CA -0.568 60.695 61.300 -0.062 0.000 1.091 102 I CB 1.794 39.684 38.000 -0.185 0.000 1.242 102 I HN 0.467 nan 8.210 nan 0.000 0.439 103 M N 5.233 124.806 119.600 -0.045 0.000 2.336 103 M HA 0.345 4.826 4.480 0.002 0.000 0.342 103 M C -0.143 176.153 176.300 -0.007 0.000 1.128 103 M CA -0.497 54.773 55.300 -0.050 0.000 1.016 103 M CB 1.926 34.467 32.600 -0.099 0.000 1.665 103 M HN 0.473 nan 8.290 nan 0.000 0.445 104 E N 4.073 124.273 120.200 -0.001 0.000 2.223 104 E HA 0.271 4.622 4.350 0.002 0.000 0.282 104 E C -0.423 176.225 176.600 0.081 0.000 1.046 104 E CA -0.010 56.421 56.400 0.052 0.000 0.857 104 E CB 0.659 30.384 29.700 0.042 0.000 1.055 104 E HN 0.580 nan 8.360 nan 0.000 0.409 105 R N 1.206 121.797 120.500 0.152 0.000 3.724 105 R HA -0.241 4.100 4.340 0.002 0.000 0.538 105 R C -0.847 175.539 176.300 0.143 0.000 0.241 105 R CA 1.320 57.547 56.100 0.213 0.000 1.673 105 R CB -1.073 29.376 30.300 0.248 0.000 1.001 105 R HN 0.858 nan 8.270 nan 0.000 0.567 106 S N -1.773 114.020 115.700 0.155 0.000 2.655 106 S HA 0.355 4.825 4.470 0.002 0.000 0.266 106 S C 0.477 175.090 174.600 0.021 0.000 1.149 106 S CA -0.460 57.806 58.200 0.110 0.000 0.818 106 S CB 0.821 64.191 63.200 0.283 0.000 1.130 106 S HN 0.681 nan 8.310 nan 0.000 0.476 107 I N 0.391 120.957 120.570 -0.007 0.000 2.335 107 I HA -0.092 4.079 4.170 0.002 0.000 0.251 107 I C 1.681 177.501 176.117 -0.495 0.000 1.129 107 I CA 1.613 62.733 61.300 -0.300 0.000 1.402 107 I CB -0.248 37.499 38.000 -0.421 0.000 1.069 107 I HN 0.673 nan 8.210 nan 0.000 0.424 108 F N 0.421 120.233 119.950 -0.230 0.000 2.234 108 F HA -0.174 4.354 4.527 0.002 0.000 0.299 108 F C 2.763 178.077 175.800 -0.809 0.000 1.087 108 F CA 1.030 58.685 58.000 -0.575 0.000 1.340 108 F CB -0.731 38.127 39.000 -0.237 0.000 1.031 108 F HN 0.157 nan 8.300 nan 0.000 0.500 109 S N 0.192 115.710 115.700 -0.303 0.000 2.446 109 S HA 0.104 4.575 4.470 0.002 0.000 0.225 109 S C 2.115 176.673 174.600 -0.070 0.000 1.016 109 S CA 0.367 58.403 58.200 -0.272 0.000 0.943 109 S CB -0.583 62.738 63.200 0.201 0.000 0.786 109 S HN 0.251 nan 8.310 nan 0.000 0.508 110 A N 2.791 125.560 122.820 -0.085 0.000 1.877 110 A HA -0.059 4.262 4.320 0.002 0.000 0.216 110 A C 2.323 179.799 177.584 -0.180 0.000 1.186 110 A CA 1.566 53.569 52.037 -0.056 0.000 0.620 110 A CB -0.713 18.210 19.000 -0.129 0.000 0.822 110 A HN 0.535 nan 8.150 nan 0.000 0.443 111 R N -1.927 118.228 120.500 -0.575 0.000 2.066 111 R HA -0.105 4.236 4.340 0.002 0.000 0.232 111 R C 1.850 177.799 176.300 -0.586 0.000 1.131 111 R CA 1.826 57.375 56.100 -0.919 0.000 0.955 111 R CB -0.325 28.921 30.300 -1.757 0.000 0.851 111 R HN 0.664 nan 8.270 nan 0.000 0.432 112 Y N -1.449 118.564 120.300 -0.478 0.000 2.476 112 Y HA -0.021 4.530 4.550 0.002 0.000 0.283 112 Y C 2.215 177.898 175.900 -0.362 0.000 1.109 112 Y CA -0.023 57.796 58.100 -0.467 0.000 1.246 112 Y CB 0.457 38.431 38.460 -0.810 0.000 1.068 112 Y HN 0.169 nan 8.280 nan 0.000 0.552 113 C N -1.616 117.534 119.300 -0.250 0.000 2.426 113 C HA 0.104 4.565 4.460 0.002 0.000 0.318 113 C C 2.244 177.043 174.990 -0.318 0.000 1.451 113 C CA -0.123 58.681 59.018 -0.357 0.000 2.090 113 C CB -1.071 26.286 27.740 -0.638 0.000 2.151 113 C HN 0.358 nan 8.230 nan 0.000 0.608 114 F N 1.559 121.480 119.950 -0.047 0.000 2.074 114 F HA -0.076 4.452 4.527 0.002 0.000 0.293 114 F C 2.485 178.320 175.800 0.057 0.000 1.116 114 F CA 1.432 59.454 58.000 0.037 0.000 1.212 114 F CB -1.160 37.872 39.000 0.054 0.000 0.998 114 F HN -0.074 nan 8.300 nan 0.000 0.471 115 V N 0.219 120.258 119.914 0.208 0.000 2.255 115 V HA -0.321 3.800 4.120 0.002 0.000 0.247 115 V C 2.416 178.615 176.094 0.176 0.000 1.051 115 V CA 2.299 64.723 62.300 0.207 0.000 1.018 115 V CB -0.631 31.337 31.823 0.242 0.000 0.641 115 V HN 0.269 nan 8.190 nan 0.000 0.445 116 E N 0.889 121.158 120.200 0.114 0.000 2.097 116 E HA -0.271 4.080 4.350 0.002 0.000 0.196 116 E C 2.068 178.674 176.600 0.009 0.000 1.000 116 E CA 2.155 58.586 56.400 0.052 0.000 0.804 116 E CB -0.666 29.054 29.700 0.032 0.000 0.740 116 E HN 0.665 nan 8.360 nan 0.000 0.454 117 N N -0.806 117.907 118.700 0.022 0.000 2.084 117 N HA -0.155 4.586 4.740 0.002 0.000 0.190 117 N C 1.891 177.456 175.510 0.091 0.000 1.030 117 N CA 1.562 54.636 53.050 0.039 0.000 0.849 117 N CB -0.124 38.377 38.487 0.022 0.000 1.012 117 N HN 0.268 nan 8.380 nan 0.000 0.423 118 M N 0.479 120.162 119.600 0.137 0.000 2.279 118 M HA -0.112 4.369 4.480 0.002 0.000 0.264 118 M C 2.335 178.680 176.300 0.075 0.000 1.062 118 M CA 0.907 56.293 55.300 0.143 0.000 1.099 118 M CB -0.150 32.560 32.600 0.183 0.000 1.394 118 M HN 0.162 nan 8.290 nan 0.000 0.426 119 R N 0.698 121.208 120.500 0.016 0.000 2.070 119 R HA -0.146 4.195 4.340 0.002 0.000 0.233 119 R C 2.186 178.440 176.300 -0.077 0.000 1.137 119 R CA 1.715 57.752 56.100 -0.105 0.000 0.945 119 R CB -0.087 29.969 30.300 -0.406 0.000 0.845 119 R HN 0.284 nan 8.270 nan 0.000 0.430 120 R N 0.624 121.091 120.500 -0.055 0.000 2.082 120 R HA -0.146 4.195 4.340 0.002 0.000 0.234 120 R C 1.734 178.041 176.300 0.011 0.000 1.136 120 R CA 2.056 58.140 56.100 -0.026 0.000 0.935 120 R CB -0.607 29.689 30.300 -0.007 0.000 0.842 120 R HN 0.596 nan 8.270 nan 0.000 0.430 121 N N 0.166 118.894 118.700 0.047 0.000 2.471 121 N HA -0.008 4.733 4.740 0.002 0.000 0.205 121 N C 0.341 175.881 175.510 0.051 0.000 1.251 121 N CA 0.369 53.456 53.050 0.061 0.000 0.843 121 N CB 0.324 38.871 38.487 0.100 0.000 1.044 121 N HN 0.269 nan 8.380 nan 0.000 0.461 122 G N 0.267 109.086 108.800 0.032 0.000 2.321 122 G HA2 -0.347 3.614 3.960 0.002 0.000 0.287 122 G HA3 -0.347 3.614 3.960 0.002 0.000 0.287 122 G C 0.753 175.679 174.900 0.044 0.000 1.018 122 G CA 0.692 45.809 45.100 0.028 0.000 0.855 122 G HN 0.476 nan 8.290 nan 0.000 0.507 123 S N -1.021 114.716 115.700 0.062 0.000 2.395 123 S HA 0.166 4.637 4.470 0.002 0.000 0.225 123 S C 1.148 175.791 174.600 0.071 0.000 1.027 123 S CA 0.583 58.826 58.200 0.071 0.000 0.965 123 S CB 0.136 63.392 63.200 0.092 0.000 0.812 123 S HN 0.483 nan 8.310 nan 0.000 0.482 124 L N 2.181 123.453 121.223 0.080 0.000 2.272 124 L HA 0.388 4.729 4.340 0.002 0.000 0.289 124 L C 0.186 177.101 176.870 0.075 0.000 1.032 124 L CA -0.424 54.471 54.840 0.092 0.000 0.810 124 L CB 1.266 43.414 42.059 0.147 0.000 1.205 124 L HN 0.086 nan 8.230 nan 0.000 0.422 125 E N 0.990 121.229 120.200 0.064 0.000 2.391 125 E HA -0.021 4.330 4.350 0.002 0.000 0.255 125 E C 0.423 177.077 176.600 0.091 0.000 1.187 125 E CA -0.393 56.040 56.400 0.055 0.000 0.941 125 E CB 0.717 30.439 29.700 0.036 0.000 1.010 125 E HN 0.413 nan 8.360 nan 0.000 0.458 126 Q N 0.850 120.697 119.800 0.078 0.000 2.133 126 Q HA -0.170 4.171 4.340 0.002 0.000 0.208 126 Q C 1.859 177.943 176.000 0.140 0.000 0.991 126 Q CA 2.305 58.180 55.803 0.119 0.000 0.867 126 Q CB -0.811 27.973 28.738 0.077 0.000 0.911 126 Q HN 0.756 nan 8.270 nan 0.000 0.417 127 G N -0.548 108.301 108.800 0.082 0.000 2.418 127 G HA2 -0.257 3.704 3.960 0.002 0.000 0.217 127 G HA3 -0.257 3.704 3.960 0.002 0.000 0.217 127 G C 1.379 176.313 174.900 0.056 0.000 1.158 127 G CA 1.047 46.181 45.100 0.055 0.000 0.771 127 G HN 0.371 nan 8.290 nan 0.000 0.545 128 M N -1.057 118.584 119.600 0.069 0.000 2.099 128 M HA 0.064 4.545 4.480 0.002 0.000 0.262 128 M C 2.300 178.658 176.300 0.095 0.000 1.067 128 M CA 1.146 56.482 55.300 0.061 0.000 1.124 128 M CB -0.423 32.208 32.600 0.052 0.000 1.353 128 M HN 0.307 nan 8.290 nan 0.000 0.410 129 Y N 1.770 122.089 120.300 0.033 0.000 2.081 129 Y HA -0.346 4.205 4.550 0.002 0.000 0.280 129 Y C 2.074 178.009 175.900 0.058 0.000 1.163 129 Y CA 1.988 60.119 58.100 0.052 0.000 1.135 129 Y CB -0.606 37.885 38.460 0.052 0.000 0.970 129 Y HN 0.281 nan 8.280 nan 0.000 0.498 130 N N -0.549 118.114 118.700 -0.063 0.000 2.223 130 N HA -0.148 4.593 4.740 0.002 0.000 0.185 130 N C 1.731 177.162 175.510 -0.132 0.000 1.016 130 N CA 1.847 54.802 53.050 -0.159 0.000 0.863 130 N CB -0.750 37.734 38.487 -0.005 0.000 0.983 130 N HN 0.456 nan 8.380 nan 0.000 0.429 131 T N 2.003 116.523 114.554 -0.057 0.000 2.708 131 T HA -0.007 4.344 4.350 0.002 0.000 0.266 131 T C 2.194 176.912 174.700 0.030 0.000 1.037 131 T CA 0.703 62.802 62.100 -0.001 0.000 1.146 131 T CB -0.318 68.574 68.868 0.041 0.000 0.865 131 T HN 0.137 nan 8.240 nan 0.000 0.435 132 L N 0.757 121.944 121.223 -0.060 0.000 2.042 132 L HA -0.097 4.244 4.340 0.002 0.000 0.210 132 L C 2.957 179.720 176.870 -0.178 0.000 1.076 132 L CA 1.170 55.905 54.840 -0.175 0.000 0.749 132 L CB -0.550 41.404 42.059 -0.175 0.000 0.893 132 L HN 0.157 nan 8.230 nan 0.000 0.432 133 E N -0.020 120.077 120.200 -0.171 0.000 2.072 133 E HA -0.183 4.168 4.350 0.002 0.000 0.191 133 E C 2.180 178.777 176.600 -0.004 0.000 0.985 133 E CA 0.897 57.246 56.400 -0.084 0.000 0.801 133 E CB -0.055 29.438 29.700 -0.344 0.000 0.750 133 E HN 0.403 nan 8.360 nan 0.000 0.452 134 E N -0.131 120.034 120.200 -0.059 0.000 2.085 134 E HA -0.193 4.158 4.350 0.002 0.000 0.194 134 E C 1.966 178.544 176.600 -0.037 0.000 0.994 134 E CA 0.758 57.117 56.400 -0.068 0.000 0.801 134 E CB -0.537 29.077 29.700 -0.143 0.000 0.743 134 E HN 0.388 nan 8.360 nan 0.000 0.453 135 W N 0.320 121.552 121.300 -0.114 0.000 2.333 135 W HA -0.203 4.457 4.660 0.001 0.000 0.316 135 W C 2.338 178.815 176.519 -0.070 0.000 1.215 135 W CA 1.310 58.587 57.345 -0.113 0.000 1.278 135 W CB -0.808 28.487 29.460 -0.276 0.000 1.154 135 W HN 0.175 nan 8.180 nan 0.000 0.486 136 Y N 0.374 120.786 120.300 0.186 0.000 2.081 136 Y HA -0.348 4.203 4.550 0.001 0.000 0.280 136 Y C 2.432 178.363 175.900 0.052 0.000 1.163 136 Y CA 1.742 59.874 58.100 0.054 0.000 1.135 136 Y CB -0.647 37.777 38.460 -0.061 0.000 0.970 136 Y HN -0.130 nan 8.280 nan 0.000 0.498 137 K N -0.596 119.927 120.400 0.204 0.000 2.044 137 K HA -0.248 4.073 4.320 0.002 0.000 0.210 137 K C 1.922 178.594 176.600 0.119 0.000 1.049 137 K CA 1.950 58.312 56.287 0.125 0.000 0.927 137 K CB -0.571 31.979 32.500 0.083 0.000 0.713 137 K HN 0.212 nan 8.250 nan 0.000 0.443 138 F N 1.865 121.804 119.950 -0.018 0.000 2.095 138 F HA -0.176 4.352 4.527 0.001 0.000 0.298 138 F C 1.892 177.710 175.800 0.029 0.000 1.104 138 F CA 1.253 59.222 58.000 -0.052 0.000 1.232 138 F CB -0.261 38.618 39.000 -0.201 0.000 0.987 138 F HN -0.088 nan 8.300 nan 0.000 0.475 139 I N 0.797 121.366 120.570 -0.000 0.000 2.208 139 I HA -0.315 3.856 4.170 0.002 0.000 0.245 139 I C 2.549 178.593 176.117 -0.123 0.000 1.097 139 I CA 1.964 63.227 61.300 -0.062 0.000 1.363 139 I CB -0.730 37.348 38.000 0.131 0.000 1.051 139 I HN 0.329 nan 8.210 nan 0.000 0.413 140 E N 1.261 121.436 120.200 -0.041 0.000 2.268 140 E HA -0.234 4.117 4.350 0.002 0.000 0.195 140 E C 1.687 178.246 176.600 -0.068 0.000 0.995 140 E CA 1.094 57.479 56.400 -0.025 0.000 0.836 140 E CB -0.245 29.480 29.700 0.041 0.000 0.763 140 E HN 0.564 nan 8.360 nan 0.000 0.491 141 E N 0.813 120.925 120.200 -0.146 0.000 2.106 141 E HA -0.121 4.230 4.350 0.002 0.000 0.192 141 E C 2.112 178.582 176.600 -0.217 0.000 0.984 141 E CA 1.616 57.917 56.400 -0.165 0.000 0.806 141 E CB 0.131 29.726 29.700 -0.176 0.000 0.750 141 E HN 0.456 nan 8.360 nan 0.000 0.458 142 S N -0.179 115.295 115.700 -0.376 0.000 2.502 142 S HA 0.161 4.632 4.470 0.002 0.000 0.228 142 S C 0.912 175.458 174.600 -0.090 0.000 1.061 142 S CA -0.232 57.778 58.200 -0.318 0.000 0.935 142 S CB 0.281 63.085 63.200 -0.661 0.000 0.809 142 S HN -0.027 nan 8.310 nan 0.000 0.510 143 I N 2.215 122.749 120.570 -0.061 0.000 2.412 143 I HA 0.356 4.527 4.170 0.002 0.000 0.296 143 I C -0.466 175.690 176.117 0.065 0.000 0.987 143 I CA -0.863 60.481 61.300 0.074 0.000 1.180 143 I CB 1.467 39.521 38.000 0.089 0.000 1.340 143 I HN 0.209 nan 8.210 nan 0.000 0.455 144 H N 5.818 124.887 119.070 -0.001 0.000 2.782 144 H HA 0.380 4.937 4.556 0.002 0.000 0.285 144 H C -1.126 174.172 175.328 -0.051 0.000 1.093 144 H CA -0.296 55.733 56.048 -0.032 0.000 1.410 144 H CB 0.739 30.474 29.762 -0.045 0.000 1.439 144 H HN 0.246 nan 8.280 nan 0.000 0.469 145 V N 6.424 126.029 119.914 -0.514 0.000 2.259 145 V HA 0.083 4.204 4.120 0.002 0.000 0.267 145 V C 0.156 175.964 176.094 -0.476 0.000 1.051 145 V CA -0.836 61.167 62.300 -0.494 0.000 0.830 145 V CB 0.318 31.824 31.823 -0.528 0.000 1.080 145 V HN 0.767 nan 8.190 nan 0.000 0.467 146 Q N 3.657 123.188 119.800 -0.447 0.000 2.262 146 Q HA 0.475 4.816 4.340 0.002 0.000 0.272 146 Q C -0.107 175.860 176.000 -0.055 0.000 1.076 146 Q CA 0.458 56.129 55.803 -0.221 0.000 0.905 146 Q CB 0.851 29.573 28.738 -0.026 0.000 1.182 146 Q HN 0.869 nan 8.270 nan 0.000 0.390 147 A N 4.975 127.771 122.820 -0.041 0.000 2.569 147 A HA 0.341 4.662 4.320 0.002 0.000 0.282 147 A C -0.593 176.925 177.584 -0.110 0.000 1.165 147 A CA -0.707 51.327 52.037 -0.005 0.000 0.747 147 A CB 0.904 20.003 19.000 0.165 0.000 1.215 147 A HN 0.880 nan 8.150 nan 0.000 0.431 148 D N 0.891 121.127 120.400 -0.274 0.000 2.323 148 D HA 0.140 4.781 4.640 0.002 0.000 0.218 148 D C -0.039 176.107 176.300 -0.256 0.000 0.973 148 D CA 0.959 54.717 54.000 -0.403 0.000 0.890 148 D CB 0.582 40.717 40.800 -1.109 0.000 1.011 148 D HN 0.429 nan 8.370 nan 0.000 0.499 149 L N 0.814 121.907 121.223 -0.217 0.000 2.505 149 L HA 0.399 4.740 4.340 0.002 0.000 0.266 149 L C -1.626 175.235 176.870 -0.014 0.000 0.954 149 L CA -0.492 54.318 54.840 -0.050 0.000 0.852 149 L CB 2.308 44.409 42.059 0.069 0.000 1.282 149 L HN -0.232 nan 8.230 nan 0.000 0.403 150 I N 5.647 126.208 120.570 -0.016 0.000 2.353 150 I HA 0.384 4.555 4.170 0.002 0.000 0.293 150 I C -0.368 175.752 176.117 0.005 0.000 0.992 150 I CA -0.261 61.033 61.300 -0.010 0.000 1.268 150 I CB 1.422 39.362 38.000 -0.099 0.000 1.387 150 I HN 0.494 nan 8.210 nan 0.000 0.478 151 I N 6.996 127.587 120.570 0.035 0.000 2.306 151 I HA 0.119 4.290 4.170 0.002 0.000 0.288 151 I C -0.762 175.391 176.117 0.060 0.000 1.036 151 I CA -0.630 60.691 61.300 0.034 0.000 1.221 151 I CB 0.552 38.572 38.000 0.034 0.000 1.385 151 I HN 0.446 nan 8.210 nan 0.000 0.472 152 Y N 7.918 128.147 120.300 -0.118 0.000 2.452 152 Y HA 0.288 4.839 4.550 0.001 0.000 0.348 152 Y C -0.208 175.616 175.900 -0.127 0.000 0.985 152 Y CA -1.112 56.911 58.100 -0.129 0.000 1.214 152 Y CB 0.521 38.880 38.460 -0.168 0.000 1.136 152 Y HN 0.361 nan 8.280 nan 0.000 0.523 153 L N 8.360 129.602 121.223 0.030 0.000 2.387 153 L HA 0.285 4.626 4.340 0.002 0.000 0.267 153 L C 0.685 177.360 176.870 -0.326 0.000 1.197 153 L CA -0.148 54.585 54.840 -0.178 0.000 1.070 153 L CB -0.185 41.808 42.059 -0.110 0.000 1.349 153 L HN 0.519 nan 8.230 nan 0.000 0.422 154 R N 2.056 122.132 120.500 -0.706 0.000 2.543 154 R HA 0.332 4.673 4.340 0.002 0.000 0.277 154 R C 0.062 176.204 176.300 -0.263 0.000 1.074 154 R CA 0.262 55.907 56.100 -0.758 0.000 1.076 154 R CB 0.856 30.664 30.300 -0.820 0.000 0.993 154 R HN 0.642 nan 8.270 nan 0.000 0.459 155 T N -0.619 113.883 114.554 -0.087 0.000 2.802 155 T HA 0.344 4.695 4.350 0.002 0.000 0.311 155 T C -0.868 173.817 174.700 -0.024 0.000 1.405 155 T CA -0.990 61.092 62.100 -0.030 0.000 1.016 155 T CB 1.303 70.165 68.868 -0.011 0.000 1.352 155 T HN 0.518 nan 8.240 nan 0.000 0.498 156 S N 1.051 116.698 115.700 -0.089 0.000 2.525 156 S HA 0.482 4.953 4.470 0.002 0.000 0.278 156 S C -1.990 172.518 174.600 -0.153 0.000 1.234 156 S CA -1.230 56.850 58.200 -0.199 0.000 1.058 156 S CB 0.923 64.051 63.200 -0.120 0.000 0.983 156 S HN 0.548 nan 8.310 nan 0.000 0.495 157 P HA -0.196 nan 4.420 nan 0.000 0.217 157 P C 1.223 178.538 177.300 0.025 0.000 1.162 157 P CA 1.440 64.496 63.100 -0.074 0.000 0.901 157 P CB 0.006 31.650 31.700 -0.093 0.000 0.793 158 E N -0.720 119.472 120.200 -0.014 0.000 2.132 158 E HA -0.209 4.142 4.350 0.002 0.000 0.218 158 E C 1.993 178.656 176.600 0.105 0.000 1.058 158 E CA 1.665 58.079 56.400 0.022 0.000 0.882 158 E CB -1.600 28.086 29.700 -0.022 0.000 0.774 158 E HN 0.036 nan 8.360 nan 0.000 0.467 159 V N 0.773 120.718 119.914 0.052 0.000 2.261 159 V HA -0.304 3.816 4.120 0.002 0.000 0.246 159 V C 2.252 178.392 176.094 0.077 0.000 1.047 159 V CA 1.951 64.286 62.300 0.057 0.000 1.015 159 V CB -1.153 30.682 31.823 0.020 0.000 0.642 159 V HN 0.421 nan 8.190 nan 0.000 0.446 160 A N -0.621 122.241 122.820 0.071 0.000 1.884 160 A HA -0.358 3.963 4.320 0.002 0.000 0.219 160 A C 2.184 179.828 177.584 0.100 0.000 1.197 160 A CA 2.636 54.721 52.037 0.080 0.000 0.637 160 A CB -1.031 18.020 19.000 0.086 0.000 0.827 160 A HN 0.685 nan 8.150 nan 0.000 0.450 161 Y N 0.175 120.492 120.300 0.027 0.000 2.097 161 Y HA -0.254 4.297 4.550 0.002 0.000 0.282 161 Y C 2.451 178.366 175.900 0.025 0.000 1.152 161 Y CA 2.521 60.641 58.100 0.033 0.000 1.136 161 Y CB -0.297 38.179 38.460 0.026 0.000 0.975 161 Y HN 0.530 nan 8.280 nan 0.000 0.498 162 E N -0.395 119.935 120.200 0.215 0.000 2.017 162 E HA -0.281 4.070 4.350 0.002 0.000 0.193 162 E C 2.593 179.196 176.600 0.005 0.000 0.997 162 E CA 1.837 58.305 56.400 0.113 0.000 0.804 162 E CB -0.266 29.511 29.700 0.129 0.000 0.757 162 E HN 0.436 nan 8.360 nan 0.000 0.448 163 R N 0.877 121.389 120.500 0.020 0.000 2.153 163 R HA -0.213 4.128 4.340 0.002 0.000 0.252 163 R C 2.140 178.424 176.300 -0.026 0.000 1.158 163 R CA 1.983 58.086 56.100 0.005 0.000 0.975 163 R CB -1.725 28.587 30.300 0.021 0.000 0.871 163 R HN 0.359 nan 8.270 nan 0.000 0.450 164 I N -0.022 120.508 120.570 -0.066 0.000 2.163 164 I HA -0.301 3.870 4.170 0.002 0.000 0.243 164 I C 3.386 179.425 176.117 -0.129 0.000 1.085 164 I CA 1.998 63.234 61.300 -0.108 0.000 1.347 164 I CB -0.440 37.461 38.000 -0.166 0.000 1.044 164 I HN 0.588 nan 8.210 nan 0.000 0.408 165 R N 0.927 121.324 120.500 -0.172 0.000 2.083 165 R HA -0.136 4.205 4.340 0.002 0.000 0.237 165 R C 1.383 177.644 176.300 -0.065 0.000 1.137 165 R CA 1.532 57.555 56.100 -0.129 0.000 0.951 165 R CB -1.395 28.835 30.300 -0.118 0.000 0.851 165 R HN 0.570 nan 8.270 nan 0.000 0.434 177 L N 1.330 122.705 121.223 0.253 0.000 2.093 177 L HA -0.025 4.316 4.340 0.002 0.000 0.208 177 L C 2.161 179.113 176.870 0.137 0.000 1.085 177 L CA 2.025 56.970 54.840 0.175 0.000 0.755 177 L CB -0.193 41.806 42.059 -0.100 0.000 0.904 177 L HN 0.564 nan 8.230 nan 0.000 0.435 178 K N -1.572 118.902 120.400 0.123 0.000 2.074 178 K HA -0.302 4.019 4.320 0.002 0.000 0.209 178 K C 2.222 178.933 176.600 0.186 0.000 1.048 178 K CA 2.070 58.431 56.287 0.123 0.000 0.926 178 K CB -0.485 32.080 32.500 0.107 0.000 0.713 178 K HN 0.423 nan 8.250 nan 0.000 0.444 179 Y N 1.340 121.701 120.300 0.103 0.000 2.097 179 Y HA -0.211 4.340 4.550 0.001 0.000 0.282 179 Y C 1.668 177.649 175.900 0.135 0.000 1.152 179 Y CA 1.723 59.897 58.100 0.123 0.000 1.136 179 Y CB -0.387 38.163 38.460 0.150 0.000 0.975 179 Y HN 0.015 nan 8.280 nan 0.000 0.498 180 L N 0.042 121.339 121.223 0.122 0.000 2.127 180 L HA -0.274 4.067 4.340 0.002 0.000 0.211 180 L C 2.488 179.390 176.870 0.054 0.000 1.089 180 L CA 1.585 56.448 54.840 0.039 0.000 0.757 180 L CB -0.626 41.524 42.059 0.152 0.000 0.899 180 L HN 0.323 nan 8.230 nan 0.000 0.434 181 Q N -0.192 119.654 119.800 0.076 0.000 2.079 181 Q HA -0.202 4.139 4.340 0.002 0.000 0.200 181 Q C 2.115 178.183 176.000 0.113 0.000 0.974 181 Q CA 1.438 57.294 55.803 0.087 0.000 0.840 181 Q CB -0.051 28.724 28.738 0.062 0.000 0.898 181 Q HN 0.567 nan 8.270 nan 0.000 0.430 182 E N 0.687 120.922 120.200 0.057 0.000 2.072 182 E HA -0.132 4.219 4.350 0.002 0.000 0.191 182 E C 2.024 178.614 176.600 -0.017 0.000 0.985 182 E CA 0.695 57.114 56.400 0.031 0.000 0.801 182 E CB -0.007 29.712 29.700 0.033 0.000 0.750 182 E HN 0.258 nan 8.360 nan 0.000 0.452 183 L N 0.291 121.450 121.223 -0.106 0.000 2.083 183 L HA -0.221 4.120 4.340 0.002 0.000 0.209 183 L C 2.594 179.538 176.870 0.123 0.000 1.083 183 L CA 1.381 56.147 54.840 -0.122 0.000 0.752 183 L CB -0.386 41.504 42.059 -0.283 0.000 0.899 183 L HN 0.258 nan 8.230 nan 0.000 0.433 184 H N 0.155 119.255 119.070 0.050 0.000 2.321 184 H HA -0.179 4.378 4.556 0.002 0.000 0.300 184 H C 2.162 177.569 175.328 0.131 0.000 1.087 184 H CA 1.831 57.942 56.048 0.104 0.000 1.319 184 H CB 0.222 30.024 29.762 0.067 0.000 1.379 184 H HN 0.157 nan 8.280 nan 0.000 0.501 185 E N 0.484 120.741 120.200 0.096 0.000 2.110 185 E HA -0.141 4.210 4.350 0.002 0.000 0.193 185 E C 2.588 179.193 176.600 0.008 0.000 0.988 185 E CA 0.945 57.373 56.400 0.048 0.000 0.804 185 E CB -0.356 29.400 29.700 0.094 0.000 0.745 185 E HN 0.539 nan 8.360 nan 0.000 0.458 186 L N -0.234 120.994 121.223 0.007 0.000 2.044 186 L HA -0.150 4.191 4.340 0.002 0.000 0.205 186 L C 2.431 179.303 176.870 0.002 0.000 1.075 186 L CA 1.134 55.964 54.840 -0.017 0.000 0.747 186 L CB -0.456 41.552 42.059 -0.085 0.000 0.903 186 L HN 0.156 nan 8.230 nan 0.000 0.435 187 H N -0.465 118.582 119.070 -0.038 0.000 2.387 187 H HA -0.162 4.395 4.556 0.001 0.000 0.299 187 H C 2.276 177.447 175.328 -0.263 0.000 1.099 187 H CA 1.450 57.450 56.048 -0.081 0.000 1.315 187 H CB 0.211 29.892 29.762 -0.135 0.000 1.380 187 H HN 0.248 nan 8.280 nan 0.000 0.513 188 E N 0.382 120.516 120.200 -0.109 0.000 2.028 188 E HA -0.140 4.211 4.350 0.002 0.000 0.191 188 E C 1.816 178.321 176.600 -0.157 0.000 0.988 188 E CA 1.045 57.341 56.400 -0.173 0.000 0.799 188 E CB -0.170 29.433 29.700 -0.161 0.000 0.755 188 E HN 0.545 nan 8.360 nan 0.000 0.447 189 D N 0.102 120.523 120.400 0.035 0.000 2.133 189 D HA -0.182 4.459 4.640 0.002 0.000 0.195 189 D C 1.649 177.971 176.300 0.036 0.000 0.997 189 D CA 0.899 54.975 54.000 0.127 0.000 0.840 189 D CB -0.481 40.376 40.800 0.095 0.000 0.947 189 D HN 0.276 nan 8.370 nan 0.000 0.452 190 W N 1.015 122.187 121.300 -0.213 0.000 2.409 190 W HA 0.010 4.671 4.660 0.001 0.000 0.299 190 W C 1.669 178.021 176.519 -0.278 0.000 1.203 190 W CA 0.962 58.132 57.345 -0.293 0.000 1.298 190 W CB -0.425 28.844 29.460 -0.318 0.000 1.127 190 W HN -0.057 nan 8.180 nan 0.000 0.528 191 L N -0.299 120.590 121.223 -0.557 0.000 2.537 191 L HA 0.013 4.354 4.340 0.002 0.000 0.224 191 L C 2.098 178.721 176.870 -0.412 0.000 1.065 191 L CA -0.079 54.317 54.840 -0.739 0.000 0.860 191 L CB -0.239 41.187 42.059 -1.056 0.000 1.086 191 L HN -0.119 nan 8.230 nan 0.000 0.482 192 I N -1.323 119.019 120.570 -0.380 0.000 2.499 192 I HA 0.043 4.214 4.170 0.002 0.000 0.243 192 I C 1.470 177.396 176.117 -0.318 0.000 1.085 192 I CA 0.681 61.760 61.300 -0.367 0.000 1.422 192 I CB -0.919 36.767 38.000 -0.522 0.000 1.165 192 I HN 0.126 nan 8.210 nan 0.000 0.440 197 P HA -0.014 nan 4.420 nan 0.000 0.261 197 P C -1.001 176.248 177.300 -0.085 0.000 1.158 197 P CA 0.434 63.485 63.100 -0.082 0.000 0.758 197 P CB 0.510 32.189 31.700 -0.034 0.000 0.763 198 Q N 0.990 120.740 119.800 -0.082 0.000 3.011 198 Q HA 0.400 4.741 4.340 0.002 0.000 0.299 198 Q C -0.386 175.563 176.000 -0.084 0.000 0.891 198 Q CA -0.436 55.303 55.803 -0.107 0.000 0.792 198 Q CB 0.384 29.039 28.738 -0.137 0.000 1.601 198 Q HN 0.180 nan 8.270 nan 0.000 0.462 199 S N -0.696 114.956 115.700 -0.080 0.000 2.679 199 S HA 0.153 4.624 4.470 0.002 0.000 0.258 199 S C 0.003 174.569 174.600 -0.057 0.000 1.068 199 S CA 0.230 58.395 58.200 -0.058 0.000 1.115 199 S CB 0.322 63.501 63.200 -0.036 0.000 1.078 199 S HN 0.760 nan 8.310 nan 0.000 0.603 200 C N 4.119 123.375 119.300 -0.074 0.000 2.644 200 C HA 0.503 4.964 4.460 0.002 0.000 0.417 200 C C 0.435 175.387 174.990 -0.064 0.000 1.304 200 C CA -1.079 57.902 59.018 -0.061 0.000 2.035 200 C CB -0.396 27.299 27.740 -0.074 0.000 2.673 200 C HN 0.154 nan 8.230 nan 0.000 0.602 201 K N 3.478 123.858 120.400 -0.032 0.000 2.436 201 K HA 0.269 4.590 4.320 0.002 0.000 0.275 201 K C -0.373 176.201 176.600 -0.043 0.000 0.999 201 K CA 0.086 56.358 56.287 -0.025 0.000 0.980 201 K CB 0.872 33.381 32.500 0.015 0.000 0.919 201 K HN 0.688 nan 8.250 nan 0.000 0.484 202 V N 4.862 124.741 119.914 -0.058 0.000 2.326 202 V HA 0.155 4.276 4.120 0.002 0.000 0.281 202 V C -0.168 175.910 176.094 -0.026 0.000 1.015 202 V CA -0.879 61.376 62.300 -0.075 0.000 0.823 202 V CB 1.167 32.906 31.823 -0.141 0.000 1.009 202 V HN 0.515 nan 8.190 nan 0.000 0.436 203 L N 6.894 128.118 121.223 0.001 0.000 2.342 203 L HA 0.384 4.725 4.340 0.002 0.000 0.285 203 L C -0.001 176.874 176.870 0.009 0.000 1.095 203 L CA 0.378 55.227 54.840 0.015 0.000 0.843 203 L CB 1.000 43.084 42.059 0.041 0.000 1.201 203 L HN 0.475 nan 8.230 nan 0.000 0.445 204 V N 6.727 126.635 119.914 -0.010 0.000 2.455 204 V HA 0.223 4.343 4.120 0.002 0.000 0.273 204 V C 0.499 176.532 176.094 -0.101 0.000 1.045 204 V CA -0.320 61.944 62.300 -0.060 0.000 0.976 204 V CB 0.670 32.448 31.823 -0.075 0.000 0.993 204 V HN 0.547 nan 8.190 nan 0.000 0.475 205 L N 3.703 124.831 121.223 -0.158 0.000 2.334 205 L HA 0.558 4.899 4.340 0.002 0.000 0.270 205 L C 0.157 176.914 176.870 -0.188 0.000 1.018 205 L CA -0.554 54.199 54.840 -0.145 0.000 0.811 205 L CB 1.951 43.918 42.059 -0.153 0.000 1.271 205 L HN 0.607 nan 8.230 nan 0.000 0.443 206 D N 1.517 121.842 120.400 -0.124 0.000 2.396 206 D HA 0.265 4.906 4.640 0.002 0.000 0.225 206 D C 0.130 176.378 176.300 -0.086 0.000 1.121 206 D CA -0.225 53.706 54.000 -0.115 0.000 0.853 206 D CB 1.912 42.668 40.800 -0.073 0.000 1.043 206 D HN 0.637 nan 8.370 nan 0.000 0.500 207 A N 4.188 126.946 122.820 -0.104 0.000 2.337 207 A HA 0.090 4.410 4.320 0.002 0.000 0.227 207 A C 0.651 178.218 177.584 -0.028 0.000 1.259 207 A CA -0.211 51.789 52.037 -0.061 0.000 0.870 207 A CB 0.167 19.122 19.000 -0.074 0.000 0.927 207 A HN 0.492 nan 8.150 nan 0.000 0.497 208 D N 0.000 120.381 120.400 -0.032 0.000 6.856 208 D HA 0.000 4.641 4.640 0.002 0.000 0.175 208 D CA 0.000 53.991 54.000 -0.014 0.000 0.868 208 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683