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 1kn0_1_H DATA FIRST_RESID 25 DATA SEQUENCE CFGQCQYTAE EYQAIQKALR QRLGPEYISS RMAGGGQKVC YIEGHRVINL DATA SEQUENCE ANEMFGYNGW AHSITQQNVD FVDLNNGKFY VGVCAFVRVQ LKDGSYHEDV DATA SEQUENCE GYGVSEGLKS KALSLEKARK EAVTDGLKRA LRSFGNALGN CILDKDYLRS DATA SEQUENCE LNKLPRQLPL EVDLTKAKRQ DLEPSVEEAR YNSC 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 25 C HA 0.000 nan 4.460 nan 0.000 0.325 25 C C 0.000 174.985 174.990 -0.009 0.000 1.270 25 C CA 0.000 59.022 59.018 0.006 0.000 1.963 25 C CB 0.000 27.762 27.740 0.038 0.000 2.134 26 F N 2.166 122.079 119.950 -0.063 0.000 2.467 26 F HA 0.523 5.050 4.527 -0.000 0.000 0.362 26 F C 1.438 177.203 175.800 -0.059 0.000 1.090 26 F CA 2.301 60.258 58.000 -0.072 0.000 1.202 26 F CB 0.816 39.774 39.000 -0.070 0.000 1.113 26 F HN 1.675 nan 8.300 nan 0.000 0.541 27 G N 3.705 112.161 108.800 -0.573 0.000 2.258 27 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.233 27 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.233 27 G C 0.979 175.766 174.900 -0.189 0.000 1.006 27 G CA 0.374 45.303 45.100 -0.285 0.000 0.620 27 G HN 0.529 nan 8.290 nan 0.000 0.511 28 Q N 0.011 119.706 119.800 -0.174 0.000 2.240 28 Q HA 0.200 4.540 4.340 -0.000 0.000 0.194 28 Q C 1.876 177.781 176.000 -0.158 0.000 0.982 28 Q CA 0.923 56.653 55.803 -0.121 0.000 0.842 28 Q CB -0.738 27.955 28.738 -0.075 0.000 0.941 28 Q HN 0.615 nan 8.270 nan 0.000 0.516 29 C N 3.094 122.281 119.300 -0.188 0.000 2.354 29 C HA -0.102 4.358 4.460 -0.000 0.000 0.388 29 C C 0.688 175.527 174.990 -0.251 0.000 1.441 29 C CA 0.480 59.373 59.018 -0.209 0.000 1.562 29 C CB -0.907 26.683 27.740 -0.251 0.000 2.552 29 C HN 0.339 nan 8.230 nan 0.000 0.583 30 Q N 0.973 120.659 119.800 -0.189 0.000 2.342 30 Q HA 0.404 4.744 4.340 -0.000 0.000 0.267 30 Q C -1.054 174.866 176.000 -0.133 0.000 1.038 30 Q CA -0.561 55.153 55.803 -0.150 0.000 0.832 30 Q CB 1.591 30.290 28.738 -0.064 0.000 1.323 30 Q HN 0.700 nan 8.270 nan 0.000 0.448 31 Y N 1.089 121.383 120.300 -0.009 0.000 2.511 31 Y HA 0.010 4.560 4.550 -0.000 0.000 0.332 31 Y C 1.225 177.148 175.900 0.037 0.000 1.177 31 Y CA 0.162 58.282 58.100 0.034 0.000 1.422 31 Y CB 0.748 39.266 38.460 0.096 0.000 1.271 31 Y HN 0.511 nan 8.280 nan 0.000 0.550 32 T N -0.559 114.129 114.554 0.223 0.000 2.904 32 T HA 0.414 4.764 4.350 -0.000 0.000 0.290 32 T C 1.231 176.035 174.700 0.174 0.000 1.018 32 T CA -0.416 61.768 62.100 0.141 0.000 1.075 32 T CB 1.548 70.476 68.868 0.100 0.000 0.986 32 T HN 0.794 nan 8.240 nan 0.000 0.523 33 A N 1.764 124.658 122.820 0.124 0.000 1.927 33 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 33 A C 2.119 179.798 177.584 0.159 0.000 1.185 33 A CA 2.166 54.292 52.037 0.147 0.000 0.639 33 A CB -1.094 17.960 19.000 0.089 0.000 0.820 33 A HN 0.970 nan 8.150 nan 0.000 0.451 34 E N -0.462 119.801 120.200 0.106 0.000 2.031 34 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 34 E C 2.033 178.671 176.600 0.062 0.000 0.994 34 E CA 1.494 57.937 56.400 0.071 0.000 0.800 34 E CB -0.276 29.456 29.700 0.054 0.000 0.752 34 E HN 0.814 nan 8.360 nan 0.000 0.447 35 E N -0.418 119.843 120.200 0.102 0.000 2.077 35 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 35 E C 2.003 178.609 176.600 0.010 0.000 0.989 35 E CA 0.924 57.380 56.400 0.093 0.000 0.800 35 E CB -0.174 29.660 29.700 0.224 0.000 0.746 35 E HN 0.366 nan 8.360 nan 0.000 0.452 36 Y N 1.446 121.728 120.300 -0.030 0.000 2.097 36 Y HA -0.301 4.249 4.550 -0.000 0.000 0.282 36 Y C 2.344 178.177 175.900 -0.111 0.000 1.152 36 Y CA 2.405 60.421 58.100 -0.140 0.000 1.136 36 Y CB -0.597 37.829 38.460 -0.056 0.000 0.975 36 Y HN 0.062 nan 8.280 nan 0.000 0.498 37 Q N 0.122 119.731 119.800 -0.319 0.000 2.061 37 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 37 Q C 2.428 178.230 176.000 -0.331 0.000 0.984 37 Q CA 1.876 57.452 55.803 -0.379 0.000 0.846 37 Q CB -0.470 28.235 28.738 -0.055 0.000 0.902 37 Q HN 0.654 nan 8.270 nan 0.000 0.421 38 A N 0.795 123.494 122.820 -0.203 0.000 1.859 38 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 38 A C 2.003 179.453 177.584 -0.223 0.000 1.198 38 A CA 1.721 53.658 52.037 -0.166 0.000 0.629 38 A CB -0.899 18.040 19.000 -0.102 0.000 0.830 38 A HN 0.483 nan 8.150 nan 0.000 0.446 39 I N -0.764 119.647 120.570 -0.265 0.000 2.226 39 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 39 I C 2.790 178.717 176.117 -0.316 0.000 1.100 39 I CA 1.858 62.982 61.300 -0.293 0.000 1.374 39 I CB -0.323 37.494 38.000 -0.305 0.000 1.057 39 I HN 0.486 nan 8.210 nan 0.000 0.413 40 Q N 1.592 121.118 119.800 -0.456 0.000 2.112 40 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 40 Q C 1.994 177.839 176.000 -0.258 0.000 0.987 40 Q CA 1.916 57.464 55.803 -0.425 0.000 0.858 40 Q CB -0.071 28.205 28.738 -0.770 0.000 0.905 40 Q HN 0.376 nan 8.270 nan 0.000 0.420 41 K N -0.485 119.770 120.400 -0.242 0.000 2.007 41 K HA 0.006 4.326 4.320 -0.000 0.000 0.206 41 K C 2.174 178.688 176.600 -0.143 0.000 1.047 41 K CA 0.947 57.138 56.287 -0.159 0.000 0.937 41 K CB -0.397 32.023 32.500 -0.134 0.000 0.718 41 K HN 0.269 nan 8.250 nan 0.000 0.438 42 A N 1.959 124.682 122.820 -0.161 0.000 1.903 42 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 42 A C 2.136 179.620 177.584 -0.166 0.000 1.191 42 A CA 1.567 53.508 52.037 -0.159 0.000 0.638 42 A CB -0.990 17.898 19.000 -0.186 0.000 0.823 42 A HN 0.222 nan 8.150 nan 0.000 0.451 43 L N -1.304 119.812 121.223 -0.178 0.000 2.349 43 L HA -0.188 4.152 4.340 -0.000 0.000 0.220 43 L C 2.724 179.522 176.870 -0.119 0.000 1.130 43 L CA 1.035 55.785 54.840 -0.151 0.000 0.791 43 L CB -0.382 41.614 42.059 -0.105 0.000 0.918 43 L HN 0.395 nan 8.230 nan 0.000 0.444 44 R N -0.584 119.850 120.500 -0.110 0.000 2.153 44 R HA -0.013 4.327 4.340 -0.000 0.000 0.218 44 R C 0.732 176.975 176.300 -0.095 0.000 1.072 44 R CA 0.073 56.119 56.100 -0.091 0.000 0.990 44 R CB 0.013 30.268 30.300 -0.075 0.000 0.889 44 R HN 0.460 nan 8.270 nan 0.000 0.452 45 Q N 0.799 120.538 119.800 -0.102 0.000 2.450 45 Q HA -0.044 4.296 4.340 -0.000 0.000 0.294 45 Q C -0.143 175.790 176.000 -0.112 0.000 1.129 45 Q CA 0.806 56.555 55.803 -0.091 0.000 0.970 45 Q CB 0.480 29.160 28.738 -0.095 0.000 1.294 45 Q HN 0.073 nan 8.270 nan 0.000 0.453 46 R N 0.984 121.438 120.500 -0.077 0.000 2.668 46 R HA 0.392 4.732 4.340 -0.000 0.000 0.279 46 R C -0.657 175.619 176.300 -0.039 0.000 0.976 46 R CA -0.978 55.058 56.100 -0.107 0.000 0.978 46 R CB 0.845 31.141 30.300 -0.008 0.000 1.133 46 R HN 0.403 nan 8.270 nan 0.000 0.484 47 L N 1.469 122.654 121.223 -0.063 0.000 2.397 47 L HA 0.253 4.593 4.340 -0.000 0.000 0.271 47 L C 1.276 178.310 176.870 0.272 0.000 1.148 47 L CA 0.379 55.253 54.840 0.057 0.000 0.825 47 L CB 0.674 42.711 42.059 -0.037 0.000 1.117 47 L HN 0.749 nan 8.230 nan 0.000 0.456 48 G N 2.934 111.925 108.800 0.318 0.000 2.621 48 G HA2 0.347 4.307 3.960 -0.000 0.000 0.271 48 G HA3 0.347 4.307 3.960 -0.000 0.000 0.271 48 G C -1.929 173.073 174.900 0.169 0.000 1.236 48 G CA -0.823 44.399 45.100 0.204 0.000 0.958 48 G HN 0.534 nan 8.290 nan 0.000 0.512 49 P HA 0.029 nan 4.420 nan 0.000 0.230 49 P C 1.006 178.280 177.300 -0.042 0.000 1.158 49 P CA 0.764 63.864 63.100 0.001 0.000 0.769 49 P CB 0.266 31.945 31.700 -0.035 0.000 0.807 50 E N -2.326 117.812 120.200 -0.102 0.000 2.478 50 E HA -0.110 4.240 4.350 -0.000 0.000 0.198 50 E C 0.853 177.230 176.600 -0.372 0.000 1.046 50 E CA 0.927 57.175 56.400 -0.253 0.000 0.870 50 E CB -0.599 28.881 29.700 -0.366 0.000 0.818 50 E HN 0.483 nan 8.360 nan 0.000 0.527 51 Y N -0.370 119.902 120.300 -0.046 0.000 2.558 51 Y HA 0.145 4.695 4.550 -0.000 0.000 0.273 51 Y C 0.696 176.538 175.900 -0.096 0.000 1.100 51 Y CA -0.566 57.493 58.100 -0.068 0.000 1.276 51 Y CB 0.638 39.066 38.460 -0.053 0.000 1.196 51 Y HN -0.065 nan 8.280 nan 0.000 0.527 52 I N 0.432 121.035 120.570 0.055 0.000 2.696 52 I HA 0.129 4.299 4.170 -0.000 0.000 0.284 52 I C 0.401 176.406 176.117 -0.186 0.000 1.129 52 I CA 0.257 61.526 61.300 -0.053 0.000 1.410 52 I CB 0.737 38.734 38.000 -0.006 0.000 1.399 52 I HN -0.022 nan 8.210 nan 0.000 0.579 53 S N 2.669 118.136 115.700 -0.389 0.000 2.720 53 S HA 0.809 5.279 4.470 -0.000 0.000 0.287 53 S C -0.646 173.684 174.600 -0.450 0.000 1.168 53 S CA -0.668 57.223 58.200 -0.516 0.000 0.832 53 S CB 2.314 64.965 63.200 -0.916 0.000 1.166 53 S HN 0.814 nan 8.310 nan 0.000 0.493 54 S N 0.110 115.698 115.700 -0.186 0.000 2.550 54 S HA 0.814 5.284 4.470 -0.000 0.000 0.270 54 S C -1.353 173.409 174.600 0.270 0.000 1.145 54 S CA -1.053 57.205 58.200 0.097 0.000 0.852 54 S CB 1.760 64.983 63.200 0.038 0.000 1.119 54 S HN 0.664 nan 8.310 nan 0.000 0.465 55 R N -0.149 120.510 120.500 0.266 0.000 2.867 55 R HA 0.629 4.969 4.340 -0.000 0.000 0.268 55 R C -1.352 175.009 176.300 0.102 0.000 1.014 55 R CA -0.981 55.224 56.100 0.175 0.000 0.946 55 R CB 1.396 31.774 30.300 0.129 0.000 1.208 55 R HN 0.584 nan 8.270 nan 0.000 0.477 56 M N 2.108 121.749 119.600 0.068 0.000 2.080 56 M HA 0.396 4.876 4.480 -0.000 0.000 0.350 56 M C -0.809 175.514 176.300 0.039 0.000 1.143 56 M CA -0.854 54.475 55.300 0.049 0.000 1.064 56 M CB 1.025 33.648 32.600 0.038 0.000 1.429 56 M HN 0.724 nan 8.290 nan 0.000 0.418 57 A N 3.754 126.598 122.820 0.040 0.000 2.584 57 A HA 0.391 4.711 4.320 -0.000 0.000 0.239 57 A C 0.949 178.550 177.584 0.028 0.000 1.043 57 A CA 0.343 52.399 52.037 0.032 0.000 0.756 57 A CB -0.527 18.492 19.000 0.032 0.000 0.963 57 A HN 1.056 nan 8.150 nan 0.000 0.511 58 G N 1.510 110.326 108.800 0.027 0.000 2.401 58 G HA2 0.481 4.441 3.960 -0.000 0.000 0.288 58 G HA3 0.481 4.441 3.960 -0.000 0.000 0.288 58 G C 1.330 176.245 174.900 0.026 0.000 0.917 58 G CA 0.521 45.637 45.100 0.027 0.000 1.610 58 G HN 2.347 nan 8.290 nan 0.000 0.439 59 G N 1.595 110.409 108.800 0.023 0.000 2.383 59 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.229 59 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.229 59 G C 1.160 176.071 174.900 0.019 0.000 1.089 59 G CA 0.497 45.609 45.100 0.020 0.000 0.640 59 G HN 1.537 nan 8.290 nan 0.000 0.510 60 G N -0.160 108.653 108.800 0.021 0.000 2.525 60 G HA2 0.505 4.465 3.960 -0.000 0.000 0.276 60 G HA3 0.505 4.465 3.960 -0.000 0.000 0.276 60 G C 0.458 175.371 174.900 0.022 0.000 1.388 60 G CA 0.845 45.958 45.100 0.021 0.000 1.050 60 G HN 0.645 nan 8.290 nan 0.000 0.520 61 Q N -0.925 118.889 119.800 0.023 0.000 2.582 61 Q HA 0.366 4.706 4.340 -0.000 0.000 0.173 61 Q C 0.418 176.437 176.000 0.032 0.000 1.068 61 Q CA -0.453 55.364 55.803 0.024 0.000 0.917 61 Q CB 0.218 28.968 28.738 0.020 0.000 2.945 61 Q HN 0.522 nan 8.270 nan 0.000 0.448 62 K N 0.762 121.181 120.400 0.033 0.000 2.276 62 K HA 0.333 4.653 4.320 -0.000 0.000 0.285 62 K C -1.396 175.239 176.600 0.057 0.000 1.062 62 K CA -0.198 56.115 56.287 0.044 0.000 0.918 62 K CB 0.412 32.930 32.500 0.031 0.000 1.055 62 K HN 0.270 nan 8.250 nan 0.000 0.477 63 V N 5.319 125.286 119.914 0.087 0.000 2.398 63 V HA 0.217 4.337 4.120 -0.000 0.000 0.286 63 V C -0.148 176.054 176.094 0.179 0.000 1.026 63 V CA -0.952 61.417 62.300 0.115 0.000 0.868 63 V CB 1.103 32.993 31.823 0.112 0.000 0.982 63 V HN 0.894 nan 8.190 nan 0.000 0.443 64 C N 5.941 125.326 119.300 0.141 0.000 2.401 64 C HA 0.835 5.295 4.460 -0.000 0.000 0.365 64 C C -0.211 174.901 174.990 0.203 0.000 1.250 64 C CA -0.663 58.421 59.018 0.109 0.000 2.131 64 C CB -0.377 27.397 27.740 0.057 0.000 2.445 64 C HN 0.942 nan 8.230 nan 0.000 0.550 65 Y N -0.485 119.849 120.300 0.056 0.000 2.713 65 Y HA 0.774 5.324 4.550 -0.000 0.000 0.335 65 Y C -1.422 174.510 175.900 0.054 0.000 1.222 65 Y CA -1.667 56.463 58.100 0.050 0.000 1.061 65 Y CB 0.471 38.956 38.460 0.042 0.000 1.314 65 Y HN 0.509 nan 8.280 nan 0.000 0.453 66 I N 2.535 123.209 120.570 0.173 0.000 2.354 66 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 66 I C -0.345 175.905 176.117 0.222 0.000 0.989 66 I CA -0.817 60.526 61.300 0.071 0.000 1.188 66 I CB 1.604 39.629 38.000 0.042 0.000 1.342 66 I HN 0.623 nan 8.210 nan 0.000 0.457 67 E N 3.616 123.906 120.200 0.149 0.000 2.415 67 E HA 0.020 4.370 4.350 -0.000 0.000 0.262 67 E C 1.117 177.785 176.600 0.113 0.000 1.038 67 E CA 0.239 56.790 56.400 0.252 0.000 0.921 67 E CB 0.936 30.792 29.700 0.260 0.000 0.950 67 E HN 0.853 nan 8.360 nan 0.000 0.438 68 G N 2.828 111.740 108.800 0.186 0.000 2.545 68 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.217 68 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.217 68 G C 1.247 176.206 174.900 0.098 0.000 1.218 68 G CA 1.367 46.548 45.100 0.135 0.000 0.787 68 G HN 0.850 nan 8.290 nan 0.000 0.571 69 H N 0.620 119.742 119.070 0.086 0.000 2.492 69 H HA 0.012 4.568 4.556 -0.000 0.000 0.296 69 H C 2.295 177.671 175.328 0.080 0.000 1.095 69 H CA 1.330 57.426 56.048 0.080 0.000 1.281 69 H CB -0.340 29.466 29.762 0.073 0.000 1.374 69 H HN 0.247 nan 8.280 nan 0.000 0.545 70 R N 0.739 120.926 120.500 -0.522 0.000 2.061 70 R HA -0.023 4.316 4.340 -0.000 0.000 0.230 70 R C 2.773 179.007 176.300 -0.110 0.000 1.140 70 R CA 1.209 57.141 56.100 -0.279 0.000 0.940 70 R CB -0.799 29.394 30.300 -0.178 0.000 0.839 70 R HN 0.289 nan 8.270 nan 0.000 0.429 71 V N 1.829 121.680 119.914 -0.104 0.000 2.469 71 V HA -0.230 3.890 4.120 -0.000 0.000 0.251 71 V C 2.441 178.442 176.094 -0.156 0.000 1.064 71 V CA 1.520 63.746 62.300 -0.124 0.000 1.066 71 V CB -0.502 31.276 31.823 -0.077 0.000 0.667 71 V HN 0.229 nan 8.190 nan 0.000 0.461 72 I N 0.252 120.781 120.570 -0.069 0.000 2.113 72 I HA -0.216 3.954 4.170 -0.000 0.000 0.238 72 I C 2.458 178.549 176.117 -0.043 0.000 1.070 72 I CA 1.610 62.897 61.300 -0.021 0.000 1.332 72 I CB -0.514 37.568 38.000 0.136 0.000 1.044 72 I HN 0.346 nan 8.210 nan 0.000 0.402 73 N N 0.878 119.583 118.700 0.009 0.000 2.149 73 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 73 N C 1.974 177.447 175.510 -0.062 0.000 1.019 73 N CA 1.214 54.278 53.050 0.022 0.000 0.857 73 N CB -0.375 38.149 38.487 0.062 0.000 0.997 73 N HN 0.337 nan 8.380 nan 0.000 0.426 74 L N 0.735 121.880 121.223 -0.131 0.000 2.042 74 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 74 L C 2.373 179.050 176.870 -0.322 0.000 1.076 74 L CA 1.293 55.997 54.840 -0.226 0.000 0.749 74 L CB -0.399 41.478 42.059 -0.302 0.000 0.893 74 L HN 0.148 nan 8.230 nan 0.000 0.432 75 A N -0.351 122.225 122.820 -0.408 0.000 1.897 75 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 75 A C 1.946 179.277 177.584 -0.422 0.000 1.181 75 A CA 1.413 53.081 52.037 -0.615 0.000 0.620 75 A CB -0.502 17.777 19.000 -1.201 0.000 0.821 75 A HN 0.436 nan 8.150 nan 0.000 0.443 76 N N -0.128 118.484 118.700 -0.148 0.000 2.443 76 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 76 N C 1.321 176.888 175.510 0.095 0.000 1.037 76 N CA 1.080 54.243 53.050 0.189 0.000 0.896 76 N CB -0.057 38.595 38.487 0.274 0.000 0.959 76 N HN 0.467 nan 8.380 nan 0.000 0.442 77 E N 0.226 120.392 120.200 -0.057 0.000 2.099 77 E HA 0.112 4.462 4.350 -0.000 0.000 0.191 77 E C 1.966 178.458 176.600 -0.180 0.000 0.962 77 E CA 0.242 56.598 56.400 -0.074 0.000 0.826 77 E CB -0.174 29.477 29.700 -0.082 0.000 0.788 77 E HN 0.184 nan 8.360 nan 0.000 0.461 78 M N -0.361 118.996 119.600 -0.405 0.000 2.213 78 M HA -0.072 4.408 4.480 -0.000 0.000 0.263 78 M C 1.204 177.074 176.300 -0.717 0.000 1.062 78 M CA 1.375 56.252 55.300 -0.705 0.000 1.105 78 M CB -0.456 31.422 32.600 -1.203 0.000 1.385 78 M HN 0.056 nan 8.290 nan 0.000 0.417 79 F N -1.056 118.878 119.950 -0.027 0.000 2.817 79 F HA 0.448 4.975 4.527 -0.000 0.000 0.333 79 F C 1.138 177.029 175.800 0.151 0.000 1.085 79 F CA -0.000 58.056 58.000 0.093 0.000 1.170 79 F CB 0.159 39.255 39.000 0.160 0.000 1.066 79 F HN 0.206 nan 8.300 nan 0.000 0.564 80 G N 0.969 109.934 108.800 0.274 0.000 2.777 80 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.686 80 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.686 80 G C 0.193 175.266 174.900 0.288 0.000 1.177 80 G CA -0.304 44.923 45.100 0.211 0.000 0.775 80 G HN 0.474 nan 8.290 nan 0.000 0.613 81 Y N 0.555 121.019 120.300 0.274 0.000 2.228 81 Y HA -0.224 4.326 4.550 -0.000 0.000 0.285 81 Y C 1.876 177.884 175.900 0.179 0.000 1.178 81 Y CA 2.033 60.292 58.100 0.264 0.000 1.202 81 Y CB -0.153 38.401 38.460 0.157 0.000 0.974 81 Y HN 0.729 nan 8.280 nan 0.000 0.527 82 N N 0.236 118.648 118.700 -0.480 0.000 2.238 82 N HA 0.192 4.932 4.740 -0.000 0.000 0.222 82 N C 1.120 176.662 175.510 0.055 0.000 1.133 82 N CA 0.429 53.306 53.050 -0.288 0.000 0.854 82 N CB 0.074 38.245 38.487 -0.528 0.000 1.041 82 N HN 0.473 nan 8.380 nan 0.000 0.510 83 G N -0.479 108.452 108.800 0.219 0.000 3.020 83 G HA2 0.125 4.085 3.960 -0.000 0.000 0.217 83 G HA3 0.125 4.085 3.960 -0.000 0.000 0.217 83 G C -0.018 175.150 174.900 0.447 0.000 1.144 83 G CA -0.299 45.004 45.100 0.339 0.000 0.760 83 G HN 0.411 nan 8.290 nan 0.000 0.548 84 W N -1.159 120.294 121.300 0.255 0.000 3.083 84 W HA 0.807 5.467 4.660 -0.000 0.000 0.333 84 W C -1.191 175.431 176.519 0.172 0.000 1.217 84 W CA -1.844 55.600 57.345 0.166 0.000 1.170 84 W CB 1.054 30.500 29.460 -0.024 0.000 1.437 84 W HN 0.244 nan 8.180 nan 0.000 0.557 85 A N 2.033 124.811 122.820 -0.070 0.000 2.612 85 A HA 0.817 5.137 4.320 -0.000 0.000 0.293 85 A C -1.877 175.740 177.584 0.056 0.000 1.075 85 A CA -0.693 51.128 52.037 -0.361 0.000 0.680 85 A CB 1.726 20.412 19.000 -0.523 0.000 1.279 85 A HN 1.235 nan 8.150 nan 0.000 0.411 86 H N -1.115 117.850 119.070 -0.175 0.000 2.980 86 H HA 0.885 5.441 4.556 -0.000 0.000 0.367 86 H C -0.617 174.700 175.328 -0.018 0.000 1.206 86 H CA -0.222 55.841 56.048 0.025 0.000 1.126 86 H CB 1.961 31.814 29.762 0.152 0.000 1.838 86 H HN 1.120 nan 8.280 nan 0.000 0.552 87 S N 1.493 117.113 115.700 -0.133 0.000 2.579 87 S HA 0.485 4.955 4.470 -0.000 0.000 0.272 87 S C -1.031 173.526 174.600 -0.072 0.000 1.141 87 S CA -1.079 57.000 58.200 -0.201 0.000 0.843 87 S CB 1.233 64.367 63.200 -0.111 0.000 1.122 87 S HN 0.655 nan 8.310 nan 0.000 0.468 88 I N 2.728 123.256 120.570 -0.070 0.000 2.291 88 I HA 0.211 4.381 4.170 -0.000 0.000 0.292 88 I C 1.145 177.279 176.117 0.029 0.000 1.064 88 I CA -0.434 60.873 61.300 0.013 0.000 1.269 88 I CB 1.047 39.049 38.000 0.003 0.000 1.418 88 I HN 0.811 nan 8.210 nan 0.000 0.485 89 T N 4.299 118.899 114.554 0.077 0.000 2.777 89 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 89 T C 0.611 175.339 174.700 0.048 0.000 1.040 89 T CA 1.257 63.388 62.100 0.051 0.000 1.141 89 T CB -0.054 68.855 68.868 0.069 0.000 0.868 89 T HN 0.666 nan 8.240 nan 0.000 0.444 90 Q N -0.245 119.634 119.800 0.132 0.000 2.574 90 Q HA 0.298 4.638 4.340 -0.000 0.000 0.265 90 Q C -2.228 173.911 176.000 0.231 0.000 0.975 90 Q CA -0.620 55.260 55.803 0.130 0.000 0.923 90 Q CB 1.417 30.182 28.738 0.045 0.000 1.518 90 Q HN 0.224 nan 8.270 nan 0.000 0.401 91 Q N 2.869 122.745 119.800 0.126 0.000 2.310 91 Q HA 0.511 4.851 4.340 -0.000 0.000 0.270 91 Q C -1.816 174.219 176.000 0.059 0.000 1.025 91 Q CA -0.558 55.295 55.803 0.084 0.000 0.772 91 Q CB 1.521 30.267 28.738 0.013 0.000 1.253 91 Q HN 0.582 nan 8.270 nan 0.000 0.450 92 N N 2.531 121.270 118.700 0.065 0.000 2.372 92 N HA 0.338 5.078 4.740 -0.000 0.000 0.285 92 N C -1.602 173.886 175.510 -0.037 0.000 1.008 92 N CA -0.460 52.614 53.050 0.040 0.000 0.880 92 N CB 1.947 40.498 38.487 0.108 0.000 1.239 92 N HN 0.351 nan 8.380 nan 0.000 0.484 93 V N 3.800 123.680 119.914 -0.055 0.000 2.405 93 V HA 0.076 4.196 4.120 -0.000 0.000 0.264 93 V C 0.691 176.741 176.094 -0.075 0.000 1.048 93 V CA -0.167 62.063 62.300 -0.116 0.000 0.966 93 V CB 0.904 32.668 31.823 -0.099 0.000 1.015 93 V HN 0.757 nan 8.190 nan 0.000 0.477 94 D N 4.059 124.386 120.400 -0.122 0.000 2.117 94 D HA 0.020 4.660 4.640 -0.000 0.000 0.198 94 D C 0.226 176.618 176.300 0.154 0.000 0.982 94 D CA 1.744 55.767 54.000 0.038 0.000 0.828 94 D CB 0.218 41.103 40.800 0.141 0.000 0.967 94 D HN 0.598 nan 8.370 nan 0.000 0.464 95 F N -2.945 117.045 119.950 0.066 0.000 2.770 95 F HA 0.494 5.021 4.527 -0.000 0.000 0.313 95 F C -1.636 174.209 175.800 0.074 0.000 1.154 95 F CA -1.343 56.700 58.000 0.072 0.000 0.923 95 F CB 1.234 40.289 39.000 0.092 0.000 1.301 95 F HN -0.373 nan 8.300 nan 0.000 0.449 96 V N 2.401 122.538 119.914 0.373 0.000 2.629 96 V HA 0.311 4.431 4.120 -0.000 0.000 0.263 96 V C -1.379 174.950 176.094 0.391 0.000 0.959 96 V CA -0.534 61.940 62.300 0.291 0.000 0.869 96 V CB 0.952 32.826 31.823 0.085 0.000 1.060 96 V HN 0.769 nan 8.190 nan 0.000 0.474 97 D N 3.088 123.793 120.400 0.509 0.000 2.193 97 D HA 0.529 5.169 4.640 -0.000 0.000 0.249 97 D C -0.498 176.039 176.300 0.394 0.000 1.034 97 D CA -0.349 53.855 54.000 0.338 0.000 0.902 97 D CB 2.991 43.878 40.800 0.146 0.000 1.182 97 D HN 0.330 nan 8.370 nan 0.000 0.436 98 L N 2.680 124.020 121.223 0.195 0.000 2.318 98 L HA 0.323 4.663 4.340 -0.000 0.000 0.277 98 L C -1.164 175.660 176.870 -0.077 0.000 1.008 98 L CA -0.475 54.370 54.840 0.008 0.000 0.846 98 L CB 0.507 42.527 42.059 -0.065 0.000 1.220 98 L HN 0.126 nan 8.230 nan 0.000 0.423 99 N N 5.813 124.464 118.700 -0.081 0.000 2.558 99 N HA 0.251 4.991 4.740 -0.000 0.000 0.242 99 N C -0.749 174.733 175.510 -0.046 0.000 0.979 99 N CA -0.176 52.799 53.050 -0.125 0.000 0.931 99 N CB 0.981 39.273 38.487 -0.326 0.000 1.122 99 N HN 0.712 nan 8.380 nan 0.000 0.508 100 N N 1.348 120.007 118.700 -0.069 0.000 2.607 100 N HA -0.258 4.482 4.740 -0.000 0.000 0.285 100 N C 0.694 176.162 175.510 -0.069 0.000 1.151 100 N CA 1.164 54.181 53.050 -0.055 0.000 0.749 100 N CB -1.511 36.960 38.487 -0.028 0.000 0.923 100 N HN 0.798 nan 8.380 nan 0.000 0.552 101 G N -0.061 108.658 108.800 -0.135 0.000 2.205 101 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.269 101 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.269 101 G C -0.027 174.734 174.900 -0.232 0.000 0.977 101 G CA 1.272 46.265 45.100 -0.177 0.000 0.652 101 G HN 0.835 nan 8.290 nan 0.000 0.539 102 K N -0.587 119.713 120.400 -0.167 0.000 2.207 102 K HA 0.662 4.982 4.320 -0.000 0.000 0.255 102 K C -0.795 175.770 176.600 -0.057 0.000 0.941 102 K CA -0.781 55.462 56.287 -0.073 0.000 0.825 102 K CB 1.370 33.928 32.500 0.096 0.000 1.119 102 K HN 0.068 nan 8.250 nan 0.000 0.430 103 F N 1.956 121.980 119.950 0.123 0.000 2.420 103 F HA 0.304 4.831 4.527 -0.000 0.000 0.342 103 F C -0.476 175.380 175.800 0.093 0.000 1.113 103 F CA -0.762 57.351 58.000 0.188 0.000 1.059 103 F CB 0.917 39.973 39.000 0.093 0.000 1.128 103 F HN 0.368 nan 8.300 nan 0.000 0.475 104 Y N 2.996 123.510 120.300 0.358 0.000 2.464 104 Y HA 0.523 5.073 4.550 -0.000 0.000 0.326 104 Y C -0.463 175.698 175.900 0.434 0.000 0.969 104 Y CA -1.214 57.090 58.100 0.340 0.000 1.270 104 Y CB 1.053 39.693 38.460 0.300 0.000 1.103 104 Y HN 0.160 nan 8.280 nan 0.000 0.491 105 V N 2.481 122.556 119.914 0.269 0.000 2.459 105 V HA 0.838 4.958 4.120 -0.000 0.000 0.295 105 V C 0.269 176.141 176.094 -0.369 0.000 1.029 105 V CA -0.846 61.407 62.300 -0.079 0.000 0.874 105 V CB 1.894 33.657 31.823 -0.100 0.000 0.985 105 V HN 0.854 nan 8.190 nan 0.000 0.438 106 G N 3.399 111.550 108.800 -1.082 0.000 2.644 106 G HA2 0.642 4.602 3.960 -0.000 0.000 0.300 106 G HA3 0.642 4.602 3.960 -0.000 0.000 0.300 106 G C -1.330 173.118 174.900 -0.755 0.000 1.395 106 G CA -0.378 44.234 45.100 -0.813 0.000 0.964 106 G HN 0.538 nan 8.290 nan 0.000 0.511 107 V N 1.532 120.944 119.914 -0.837 0.000 2.735 107 V HA 0.625 4.745 4.120 -0.000 0.000 0.310 107 V C 0.235 175.722 176.094 -1.012 0.000 1.061 107 V CA -0.858 61.017 62.300 -0.707 0.000 0.913 107 V CB 1.695 33.266 31.823 -0.421 0.000 1.005 107 V HN 1.137 nan 8.190 nan 0.000 0.428 108 C N 2.290 121.253 119.300 -0.562 0.000 2.614 108 C HA 1.040 5.500 4.460 -0.000 0.000 0.320 108 C C -0.031 174.816 174.990 -0.239 0.000 1.200 108 C CA -0.568 58.215 59.018 -0.392 0.000 1.700 108 C CB 0.758 28.438 27.740 -0.100 0.000 2.275 108 C HN 1.351 nan 8.230 nan 0.000 0.492 109 A N 1.612 124.257 122.820 -0.291 0.000 2.486 109 A HA 0.843 5.163 4.320 -0.000 0.000 0.300 109 A C -1.414 175.980 177.584 -0.315 0.000 1.048 109 A CA -0.347 51.592 52.037 -0.164 0.000 0.696 109 A CB 0.816 19.773 19.000 -0.071 0.000 1.278 109 A HN 0.805 nan 8.150 nan 0.000 0.405 110 F N 1.570 121.540 119.950 0.034 0.000 2.411 110 F HA 0.561 5.088 4.527 -0.000 0.000 0.352 110 F C 0.112 175.947 175.800 0.059 0.000 1.123 110 F CA -0.561 57.469 58.000 0.051 0.000 1.044 110 F CB 2.037 41.062 39.000 0.041 0.000 1.135 110 F HN 0.285 nan 8.300 nan 0.000 0.461 111 V N 4.004 124.038 119.914 0.200 0.000 2.628 111 V HA 0.559 4.679 4.120 -0.000 0.000 0.306 111 V C -0.384 175.837 176.094 0.212 0.000 1.045 111 V CA -1.034 61.384 62.300 0.196 0.000 0.905 111 V CB 2.114 34.064 31.823 0.212 0.000 0.997 111 V HN 0.676 nan 8.190 nan 0.000 0.436 112 R N 2.543 123.164 120.500 0.202 0.000 2.393 112 R HA 0.742 5.082 4.340 -0.000 0.000 0.315 112 R C -1.615 174.849 176.300 0.274 0.000 0.952 112 R CA -0.375 55.850 56.100 0.209 0.000 0.842 112 R CB 1.908 32.283 30.300 0.125 0.000 1.163 112 R HN 0.588 nan 8.270 nan 0.000 0.450 113 V N 4.064 124.185 119.914 0.344 0.000 2.483 113 V HA 0.389 4.509 4.120 -0.000 0.000 0.295 113 V C -0.289 176.081 176.094 0.460 0.000 1.035 113 V CA -0.625 61.948 62.300 0.455 0.000 0.896 113 V CB 1.604 33.768 31.823 0.568 0.000 0.986 113 V HN 0.735 nan 8.190 nan 0.000 0.447 114 Q N 3.251 123.315 119.800 0.440 0.000 2.331 114 Q HA 0.611 4.951 4.340 -0.000 0.000 0.272 114 Q C -1.615 174.605 176.000 0.367 0.000 1.062 114 Q CA -0.669 55.377 55.803 0.405 0.000 0.806 114 Q CB 2.285 31.237 28.738 0.357 0.000 1.312 114 Q HN 0.700 nan 8.270 nan 0.000 0.431 115 L N 3.003 124.324 121.223 0.164 0.000 2.439 115 L HA 0.291 4.631 4.340 -0.000 0.000 0.259 115 L C 1.509 178.138 176.870 -0.401 0.000 1.129 115 L CA -0.307 54.489 54.840 -0.075 0.000 0.803 115 L CB 0.687 42.647 42.059 -0.164 0.000 1.161 115 L HN 0.762 nan 8.230 nan 0.000 0.462 116 K N 0.013 120.034 120.400 -0.632 0.000 2.360 116 K HA -0.165 4.155 4.320 -0.000 0.000 0.201 116 K C 0.791 176.912 176.600 -0.799 0.000 1.046 116 K CA 1.518 57.077 56.287 -1.213 0.000 0.940 116 K CB -0.189 31.915 32.500 -0.659 0.000 0.748 116 K HN 0.728 nan 8.250 nan 0.000 0.465 117 D N -0.347 119.736 120.400 -0.527 0.000 2.339 117 D HA 0.035 4.675 4.640 -0.000 0.000 0.217 117 D C 1.167 177.358 176.300 -0.183 0.000 1.050 117 D CA 0.738 54.535 54.000 -0.337 0.000 0.856 117 D CB 0.481 41.145 40.800 -0.227 0.000 0.922 117 D HN 0.420 nan 8.370 nan 0.000 0.518 118 G N 0.244 108.936 108.800 -0.180 0.000 2.213 118 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.226 118 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.226 118 G C 0.325 175.295 174.900 0.116 0.000 0.992 118 G CA 0.271 45.357 45.100 -0.024 0.000 0.632 118 G HN 0.564 nan 8.290 nan 0.000 0.511 119 S N 0.579 116.316 115.700 0.062 0.000 2.563 119 S HA 0.550 5.020 4.470 -0.000 0.000 0.284 119 S C -0.090 174.588 174.600 0.131 0.000 1.331 119 S CA 0.844 59.066 58.200 0.036 0.000 1.047 119 S CB 0.146 63.415 63.200 0.116 0.000 0.859 119 S HN 1.711 nan 8.310 nan 0.000 0.514 120 Y N 1.009 121.264 120.300 -0.075 0.000 2.592 120 Y HA 0.680 5.230 4.550 -0.000 0.000 0.334 120 Y C -1.330 174.327 175.900 -0.406 0.000 1.136 120 Y CA -1.223 56.830 58.100 -0.078 0.000 1.042 120 Y CB 0.622 39.086 38.460 0.006 0.000 1.325 120 Y HN 0.726 nan 8.280 nan 0.000 0.457 121 H N 0.643 119.805 119.070 0.154 0.000 2.894 121 H HA 0.555 5.111 4.556 -0.000 0.000 0.367 121 H C -1.568 173.844 175.328 0.139 0.000 1.144 121 H CA -0.978 55.078 56.048 0.013 0.000 1.180 121 H CB 2.556 32.127 29.762 -0.318 0.000 1.758 121 H HN 0.799 nan 8.280 nan 0.000 0.541 122 E N 2.563 122.925 120.200 0.269 0.000 2.272 122 E HA 0.344 4.694 4.350 -0.000 0.000 0.269 122 E C -1.549 175.162 176.600 0.185 0.000 0.877 122 E CA -0.729 55.806 56.400 0.224 0.000 0.755 122 E CB 2.097 31.927 29.700 0.216 0.000 1.192 122 E HN 0.548 nan 8.360 nan 0.000 0.422 123 D N 1.830 122.329 120.400 0.164 0.000 2.596 123 D HA 0.340 4.980 4.640 -0.000 0.000 0.262 123 D C -1.107 175.221 176.300 0.047 0.000 1.210 123 D CA -0.444 53.623 54.000 0.111 0.000 0.873 123 D CB 2.393 43.228 40.800 0.058 0.000 1.408 123 D HN 0.271 nan 8.370 nan 0.000 0.441 124 V N 0.193 120.072 119.914 -0.059 0.000 2.567 124 V HA 0.815 4.935 4.120 -0.000 0.000 0.289 124 V C 0.911 176.911 176.094 -0.158 0.000 1.049 124 V CA -0.569 61.548 62.300 -0.306 0.000 0.969 124 V CB 1.250 32.860 31.823 -0.355 0.000 0.995 124 V HN 0.579 nan 8.190 nan 0.000 0.471 125 G N 1.475 110.164 108.800 -0.184 0.000 2.537 125 G HA2 0.650 4.610 3.960 -0.000 0.000 0.308 125 G HA3 0.650 4.610 3.960 -0.000 0.000 0.308 125 G C -2.163 172.721 174.900 -0.028 0.000 1.237 125 G CA -0.578 44.484 45.100 -0.063 0.000 0.968 125 G HN 0.562 nan 8.290 nan 0.000 0.481 126 Y N -0.403 119.834 120.300 -0.104 0.000 2.433 126 Y HA 0.584 5.134 4.550 -0.000 0.000 0.337 126 Y C 0.274 176.128 175.900 -0.077 0.000 1.026 126 Y CA -0.526 57.516 58.100 -0.096 0.000 1.037 126 Y CB 2.403 40.818 38.460 -0.075 0.000 1.245 126 Y HN 0.818 nan 8.280 nan 0.000 0.443 127 G N 3.088 111.666 108.800 -0.369 0.000 2.416 127 G HA2 0.643 4.603 3.960 -0.000 0.000 0.329 127 G HA3 0.643 4.603 3.960 -0.000 0.000 0.329 127 G C -1.930 172.863 174.900 -0.178 0.000 1.173 127 G CA -0.705 44.273 45.100 -0.203 0.000 0.929 127 G HN 0.533 nan 8.290 nan 0.000 0.475 128 V N 0.187 120.074 119.914 -0.044 0.000 2.971 128 V HA 0.800 4.920 4.120 -0.000 0.000 0.309 128 V C -0.355 175.729 176.094 -0.017 0.000 1.130 128 V CA -0.914 61.390 62.300 0.007 0.000 0.964 128 V CB 2.105 33.999 31.823 0.119 0.000 1.029 128 V HN 0.882 nan 8.190 nan 0.000 0.427 129 S N 1.663 117.356 115.700 -0.012 0.000 2.720 129 S HA 0.475 4.945 4.470 -0.000 0.000 0.278 129 S C -0.167 174.407 174.600 -0.043 0.000 1.172 129 S CA -0.502 57.681 58.200 -0.028 0.000 1.019 129 S CB 1.448 64.626 63.200 -0.035 0.000 1.049 129 S HN 0.850 nan 8.310 nan 0.000 0.483 130 E N 2.987 123.114 120.200 -0.122 0.000 2.601 130 E HA 0.206 4.556 4.350 -0.000 0.000 0.219 130 E C 1.261 177.527 176.600 -0.556 0.000 0.964 130 E CA 0.078 56.257 56.400 -0.368 0.000 1.050 130 E CB 0.969 30.539 29.700 -0.217 0.000 1.068 130 E HN 0.713 nan 8.360 nan 0.000 0.496 131 G N 1.521 110.167 108.800 -0.258 0.000 2.764 131 G HA2 0.143 4.103 3.960 -0.000 0.000 0.218 131 G HA3 0.143 4.103 3.960 -0.000 0.000 0.218 131 G C 0.637 175.481 174.900 -0.093 0.000 1.304 131 G CA -0.420 44.569 45.100 -0.185 0.000 0.847 131 G HN 0.012 nan 8.290 nan 0.000 0.610 132 L N 0.591 121.800 121.223 -0.024 0.000 3.561 132 L HA -0.196 4.144 4.340 -0.000 0.000 0.450 132 L C 1.500 178.434 176.870 0.106 0.000 1.220 132 L CA 0.474 55.340 54.840 0.044 0.000 0.729 132 L CB 0.255 42.351 42.059 0.062 0.000 0.934 132 L HN 0.303 nan 8.230 nan 0.000 0.801 133 K N 0.554 121.017 120.400 0.105 0.000 2.352 133 K HA 0.042 4.362 4.320 -0.000 0.000 0.194 133 K C 0.709 177.468 176.600 0.266 0.000 1.038 133 K CA 0.137 56.492 56.287 0.112 0.000 1.023 133 K CB 0.485 33.015 32.500 0.050 0.000 0.840 133 K HN 0.560 nan 8.250 nan 0.000 0.519 134 S N 1.237 117.075 115.700 0.230 0.000 2.489 134 S HA 0.113 4.583 4.470 -0.000 0.000 0.277 134 S C 0.844 175.539 174.600 0.157 0.000 1.230 134 S CA -0.484 57.836 58.200 0.199 0.000 1.053 134 S CB 1.358 64.607 63.200 0.082 0.000 0.955 134 S HN 0.170 nan 8.310 nan 0.000 0.488 135 K N 4.517 124.892 120.400 -0.042 0.000 2.031 135 K HA 0.014 4.334 4.320 -0.000 0.000 0.205 135 K C 2.135 178.549 176.600 -0.311 0.000 1.049 135 K CA 1.336 57.224 56.287 -0.664 0.000 0.939 135 K CB -0.583 31.352 32.500 -0.941 0.000 0.717 135 K HN 0.735 nan 8.250 nan 0.000 0.438 136 A N 1.194 123.917 122.820 -0.162 0.000 1.859 136 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 136 A C 2.039 179.572 177.584 -0.084 0.000 1.198 136 A CA 1.727 53.700 52.037 -0.106 0.000 0.629 136 A CB -0.865 18.100 19.000 -0.058 0.000 0.830 136 A HN 0.305 nan 8.150 nan 0.000 0.446 137 L N -0.101 121.092 121.223 -0.050 0.000 2.083 137 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 137 L C 2.803 179.645 176.870 -0.046 0.000 1.083 137 L CA 2.054 56.874 54.840 -0.034 0.000 0.752 137 L CB -0.766 41.290 42.059 -0.006 0.000 0.899 137 L HN 0.328 nan 8.230 nan 0.000 0.433 138 S N -0.848 114.817 115.700 -0.058 0.000 2.382 138 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 138 S C 1.952 176.495 174.600 -0.096 0.000 1.027 138 S CA 1.080 59.245 58.200 -0.059 0.000 0.991 138 S CB -0.223 62.954 63.200 -0.038 0.000 0.823 138 S HN 0.321 nan 8.310 nan 0.000 0.469 139 L N 0.959 122.104 121.223 -0.129 0.000 2.044 139 L HA -0.051 4.289 4.340 -0.000 0.000 0.205 139 L C 2.658 179.467 176.870 -0.100 0.000 1.075 139 L CA 1.239 56.001 54.840 -0.130 0.000 0.747 139 L CB -0.501 41.475 42.059 -0.139 0.000 0.903 139 L HN 0.366 nan 8.230 nan 0.000 0.435 140 E N 0.523 120.675 120.200 -0.080 0.000 2.097 140 E HA -0.293 4.057 4.350 -0.000 0.000 0.196 140 E C 2.244 178.810 176.600 -0.057 0.000 1.000 140 E CA 1.370 57.734 56.400 -0.060 0.000 0.804 140 E CB 0.095 29.768 29.700 -0.045 0.000 0.740 140 E HN 0.209 nan 8.360 nan 0.000 0.454 141 K N 0.242 120.608 120.400 -0.057 0.000 1.985 141 K HA -0.141 4.179 4.320 -0.000 0.000 0.210 141 K C 2.109 178.666 176.600 -0.071 0.000 1.047 141 K CA 1.273 57.528 56.287 -0.052 0.000 0.932 141 K CB -0.376 32.097 32.500 -0.044 0.000 0.716 141 K HN 0.188 nan 8.250 nan 0.000 0.439 142 A N 1.825 124.587 122.820 -0.097 0.000 1.908 142 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 142 A C 2.202 179.692 177.584 -0.156 0.000 1.181 142 A CA 1.487 53.439 52.037 -0.142 0.000 0.627 142 A CB -0.430 18.455 19.000 -0.191 0.000 0.818 142 A HN 0.367 nan 8.150 nan 0.000 0.445 143 R N -0.197 120.225 120.500 -0.130 0.000 2.066 143 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 143 R C 2.205 178.459 176.300 -0.077 0.000 1.131 143 R CA 1.599 57.631 56.100 -0.112 0.000 0.955 143 R CB -0.357 29.890 30.300 -0.088 0.000 0.851 143 R HN 0.515 nan 8.270 nan 0.000 0.432 144 K N 0.813 121.180 120.400 -0.055 0.000 2.057 144 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 144 K C 2.088 178.675 176.600 -0.022 0.000 1.050 144 K CA 1.296 57.569 56.287 -0.025 0.000 0.935 144 K CB -0.055 32.437 32.500 -0.013 0.000 0.715 144 K HN 0.240 nan 8.250 nan 0.000 0.439 145 E N 0.734 120.909 120.200 -0.042 0.000 2.051 145 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 145 E C 2.080 178.652 176.600 -0.047 0.000 0.991 145 E CA 1.106 57.482 56.400 -0.039 0.000 0.799 145 E CB -0.120 29.549 29.700 -0.052 0.000 0.748 145 E HN 0.335 nan 8.360 nan 0.000 0.449 146 A N 0.612 123.375 122.820 -0.094 0.000 1.927 146 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 146 A C 2.443 179.991 177.584 -0.059 0.000 1.185 146 A CA 1.604 53.569 52.037 -0.120 0.000 0.639 146 A CB -0.819 18.049 19.000 -0.221 0.000 0.820 146 A HN 0.163 nan 8.150 nan 0.000 0.451 147 V N -0.546 119.352 119.914 -0.026 0.000 2.237 147 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 147 V C 2.782 178.915 176.094 0.065 0.000 1.046 147 V CA 2.550 64.868 62.300 0.031 0.000 1.007 147 V CB -1.283 30.570 31.823 0.051 0.000 0.638 147 V HN 0.631 nan 8.190 nan 0.000 0.445 148 T N -0.434 114.155 114.554 0.058 0.000 2.665 148 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 148 T C 1.713 176.446 174.700 0.054 0.000 1.035 148 T CA 2.012 64.153 62.100 0.068 0.000 1.151 148 T CB -0.461 68.444 68.868 0.061 0.000 0.862 148 T HN 0.587 nan 8.240 nan 0.000 0.438 149 D N 0.681 121.098 120.400 0.028 0.000 2.123 149 D HA -0.060 4.580 4.640 -0.000 0.000 0.196 149 D C 2.295 178.612 176.300 0.029 0.000 0.992 149 D CA 1.439 55.452 54.000 0.023 0.000 0.833 149 D CB -0.677 40.130 40.800 0.011 0.000 0.954 149 D HN 0.390 nan 8.370 nan 0.000 0.455 150 G N 0.316 109.132 108.800 0.026 0.000 2.421 150 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 150 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 150 G C 1.516 176.467 174.900 0.085 0.000 1.171 150 G CA 0.924 46.044 45.100 0.033 0.000 0.775 150 G HN 0.366 nan 8.290 nan 0.000 0.543 151 L N 0.811 122.106 121.223 0.119 0.000 2.042 151 L HA 0.003 4.343 4.340 -0.000 0.000 0.210 151 L C 2.624 179.555 176.870 0.102 0.000 1.076 151 L CA 2.055 56.984 54.840 0.148 0.000 0.749 151 L CB -0.678 41.456 42.059 0.126 0.000 0.893 151 L HN 0.156 nan 8.230 nan 0.000 0.432 152 K N -0.630 119.810 120.400 0.067 0.000 2.026 152 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 152 K C 2.209 178.828 176.600 0.033 0.000 1.048 152 K CA 1.793 58.106 56.287 0.042 0.000 0.929 152 K CB -0.239 32.287 32.500 0.043 0.000 0.713 152 K HN 0.328 nan 8.250 nan 0.000 0.439 153 R N 0.247 120.766 120.500 0.032 0.000 2.193 153 R HA -0.079 4.261 4.340 -0.000 0.000 0.229 153 R C 2.219 178.521 176.300 0.004 0.000 1.110 153 R CA 0.988 57.095 56.100 0.012 0.000 0.988 153 R CB -0.159 30.147 30.300 0.011 0.000 0.871 153 R HN 0.209 nan 8.270 nan 0.000 0.458 154 A N 0.840 123.688 122.820 0.046 0.000 1.874 154 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 154 A C 2.056 179.642 177.584 0.003 0.000 1.189 154 A CA 0.770 52.840 52.037 0.055 0.000 0.615 154 A CB -0.368 18.726 19.000 0.156 0.000 0.830 154 A HN 0.164 nan 8.150 nan 0.000 0.443 155 L N -0.719 120.561 121.223 0.095 0.000 2.131 155 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 155 L C 2.730 179.637 176.870 0.062 0.000 1.092 155 L CA 1.084 56.034 54.840 0.183 0.000 0.759 155 L CB -0.444 41.700 42.059 0.142 0.000 0.903 155 L HN 0.357 nan 8.230 nan 0.000 0.435 156 R N -0.552 119.930 120.500 -0.030 0.000 2.170 156 R HA -0.150 4.190 4.340 -0.000 0.000 0.242 156 R C 2.343 178.546 176.300 -0.162 0.000 1.145 156 R CA 1.464 57.518 56.100 -0.077 0.000 0.984 156 R CB -0.378 29.877 30.300 -0.076 0.000 0.869 156 R HN 0.285 nan 8.270 nan 0.000 0.455 157 S N 0.204 115.708 115.700 -0.326 0.000 2.469 157 S HA -0.071 4.399 4.470 -0.000 0.000 0.238 157 S C 1.348 175.571 174.600 -0.629 0.000 0.998 157 S CA 0.961 58.791 58.200 -0.618 0.000 0.957 157 S CB -0.147 62.395 63.200 -1.097 0.000 0.764 157 S HN 0.275 nan 8.310 nan 0.000 0.514 158 F N 1.313 121.150 119.950 -0.188 0.000 2.367 158 F HA 0.255 4.782 4.527 -0.000 0.000 0.298 158 F C 1.592 177.368 175.800 -0.040 0.000 1.094 158 F CA 0.447 58.433 58.000 -0.022 0.000 1.409 158 F CB 0.207 39.306 39.000 0.165 0.000 1.064 158 F HN 0.335 nan 8.300 nan 0.000 0.528 159 G N -0.936 107.902 108.800 0.063 0.000 2.356 159 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.300 159 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.300 159 G C -0.294 174.559 174.900 -0.079 0.000 1.331 159 G CA -0.597 44.494 45.100 -0.015 0.000 0.905 159 G HN -0.169 nan 8.290 nan 0.000 0.587 160 N N 0.071 118.702 118.700 -0.116 0.000 2.069 160 N HA -0.171 4.569 4.740 -0.000 0.000 0.191 160 N C 2.612 178.000 175.510 -0.203 0.000 1.031 160 N CA 1.884 54.827 53.050 -0.177 0.000 0.852 160 N CB -0.463 37.912 38.487 -0.187 0.000 1.018 160 N HN 0.893 nan 8.380 nan 0.000 0.423 161 A N 0.626 123.334 122.820 -0.188 0.000 2.194 161 A HA -0.062 4.258 4.320 -0.000 0.000 0.220 161 A C 1.820 179.246 177.584 -0.262 0.000 1.162 161 A CA 0.941 52.837 52.037 -0.234 0.000 0.674 161 A CB -0.436 18.429 19.000 -0.225 0.000 0.789 161 A HN 0.276 nan 8.150 nan 0.000 0.470 162 L N -2.019 119.092 121.223 -0.187 0.000 3.014 162 L HA 0.354 4.694 4.340 -0.000 0.000 0.263 162 L C 1.260 178.049 176.870 -0.134 0.000 1.207 162 L CA 0.439 55.184 54.840 -0.159 0.000 1.017 162 L CB 0.425 42.457 42.059 -0.046 0.000 1.360 162 L HN 0.500 nan 8.230 nan 0.000 0.560 163 G N 0.366 109.065 108.800 -0.169 0.000 2.168 163 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.197 163 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.197 163 G C 0.617 175.434 174.900 -0.139 0.000 0.997 163 G CA 0.292 45.305 45.100 -0.144 0.000 0.658 163 G HN 0.374 nan 8.290 nan 0.000 0.513 164 N N 0.457 119.067 118.700 -0.150 0.000 2.512 164 N HA -0.019 4.721 4.740 -0.000 0.000 0.183 164 N C 2.384 177.789 175.510 -0.175 0.000 1.073 164 N CA 2.123 55.092 53.050 -0.136 0.000 0.911 164 N CB -0.542 37.873 38.487 -0.120 0.000 0.964 164 N HN 0.881 nan 8.380 nan 0.000 0.447 165 C N -1.504 117.619 119.300 -0.296 0.000 2.475 165 C HA 0.217 4.677 4.460 -0.000 0.000 0.279 165 C C 2.386 177.149 174.990 -0.377 0.000 1.322 165 C CA -0.488 58.237 59.018 -0.488 0.000 1.734 165 C CB -1.455 25.705 27.740 -0.967 0.000 2.005 165 C HN 0.346 nan 8.230 nan 0.000 0.495 166 I N 1.587 122.016 120.570 -0.235 0.000 2.462 166 I HA -0.207 3.963 4.170 -0.000 0.000 0.259 166 I C 2.184 178.352 176.117 0.085 0.000 1.156 166 I CA 1.547 62.870 61.300 0.037 0.000 1.417 166 I CB -0.214 37.807 38.000 0.035 0.000 1.088 166 I HN 0.403 nan 8.210 nan 0.000 0.442 167 L N -1.049 120.185 121.223 0.018 0.000 2.249 167 L HA 0.026 4.366 4.340 -0.000 0.000 0.207 167 L C 0.845 177.749 176.870 0.056 0.000 1.090 167 L CA 0.073 54.933 54.840 0.033 0.000 0.802 167 L CB -0.559 41.499 42.059 -0.001 0.000 0.947 167 L HN 0.078 nan 8.230 nan 0.000 0.453 168 D N 1.263 121.698 120.400 0.057 0.000 2.472 168 D HA -0.055 4.585 4.640 -0.000 0.000 0.248 168 D C 0.868 177.252 176.300 0.139 0.000 1.174 168 D CA 0.466 54.519 54.000 0.088 0.000 0.883 168 D CB 1.101 41.955 40.800 0.089 0.000 1.149 168 D HN 0.103 nan 8.370 nan 0.000 0.488 169 K N 2.690 123.139 120.400 0.083 0.000 2.025 169 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 169 K C 1.348 177.983 176.600 0.058 0.000 1.049 169 K CA 0.980 57.305 56.287 0.063 0.000 0.933 169 K CB 0.159 32.681 32.500 0.037 0.000 0.714 169 K HN 0.466 nan 8.250 nan 0.000 0.438 170 D N 0.348 120.785 120.400 0.062 0.000 2.158 170 D HA -0.212 4.428 4.640 -0.000 0.000 0.197 170 D C 1.849 178.187 176.300 0.064 0.000 0.995 170 D CA 1.238 55.268 54.000 0.050 0.000 0.846 170 D CB -0.273 40.557 40.800 0.051 0.000 0.941 170 D HN 0.229 nan 8.370 nan 0.000 0.456 171 Y N 1.778 122.074 120.300 -0.007 0.000 2.145 171 Y HA -0.167 4.383 4.550 -0.000 0.000 0.286 171 Y C 2.266 178.162 175.900 -0.007 0.000 1.145 171 Y CA 1.157 59.252 58.100 -0.008 0.000 1.148 171 Y CB -0.554 37.899 38.460 -0.011 0.000 0.981 171 Y HN -0.113 nan 8.280 nan 0.000 0.507 172 L N -0.011 121.131 121.223 -0.135 0.000 1.989 172 L HA -0.273 4.067 4.340 -0.000 0.000 0.211 172 L C 2.719 179.476 176.870 -0.190 0.000 1.071 172 L CA 1.864 56.579 54.840 -0.209 0.000 0.749 172 L CB -0.628 41.414 42.059 -0.028 0.000 0.890 172 L HN 0.159 nan 8.230 nan 0.000 0.431 173 R N -0.330 120.109 120.500 -0.101 0.000 2.096 173 R HA -0.173 4.167 4.340 -0.000 0.000 0.240 173 R C 2.357 178.593 176.300 -0.107 0.000 1.139 173 R CA 1.822 57.875 56.100 -0.079 0.000 0.952 173 R CB -0.621 29.654 30.300 -0.042 0.000 0.854 173 R HN 0.292 nan 8.270 nan 0.000 0.436 174 S N 1.052 116.676 115.700 -0.127 0.000 2.440 174 S HA -0.084 4.386 4.470 -0.000 0.000 0.238 174 S C 1.864 176.359 174.600 -0.175 0.000 1.010 174 S CA 0.851 58.975 58.200 -0.127 0.000 0.972 174 S CB -0.118 63.018 63.200 -0.107 0.000 0.774 174 S HN 0.244 nan 8.310 nan 0.000 0.501 175 L N 1.274 122.339 121.223 -0.263 0.000 2.131 175 L HA -0.032 4.308 4.340 -0.000 0.000 0.206 175 L C 2.101 178.885 176.870 -0.143 0.000 1.087 175 L CA 0.702 55.392 54.840 -0.251 0.000 0.767 175 L CB -0.428 41.419 42.059 -0.353 0.000 0.917 175 L HN 0.282 nan 8.230 nan 0.000 0.441 176 N N 0.644 119.273 118.700 -0.118 0.000 2.188 176 N HA -0.150 4.590 4.740 -0.000 0.000 0.184 176 N C 1.178 176.651 175.510 -0.062 0.000 1.018 176 N CA 1.043 54.047 53.050 -0.076 0.000 0.858 176 N CB -0.151 38.300 38.487 -0.060 0.000 0.989 176 N HN 0.316 nan 8.380 nan 0.000 0.426 177 K N 0.770 121.131 120.400 -0.064 0.000 2.699 177 K HA 0.118 4.438 4.320 -0.000 0.000 0.205 177 K C 0.078 176.649 176.600 -0.047 0.000 1.008 177 K CA 0.247 56.504 56.287 -0.049 0.000 1.100 177 K CB -0.020 32.452 32.500 -0.045 0.000 0.878 177 K HN 0.147 nan 8.250 nan 0.000 0.496 178 L N 0.572 121.763 121.223 -0.054 0.000 2.341 178 L HA 0.360 4.700 4.340 -0.000 0.000 0.267 178 L C -2.351 174.495 176.870 -0.040 0.000 1.009 178 L CA -2.660 52.152 54.840 -0.047 0.000 0.819 178 L CB 1.777 43.802 42.059 -0.056 0.000 1.323 178 L HN -0.201 nan 8.230 nan 0.000 0.425 179 P HA 0.019 nan 4.420 nan 0.000 0.258 179 P C -0.595 176.685 177.300 -0.033 0.000 1.214 179 P CA -0.292 62.790 63.100 -0.029 0.000 0.872 179 P CB 0.037 31.722 31.700 -0.025 0.000 0.890 180 R N 4.289 124.769 120.500 -0.033 0.000 2.808 180 R HA -0.035 4.305 4.340 -0.000 0.000 0.248 180 R C 0.686 176.967 176.300 -0.032 0.000 1.539 180 R CA 0.293 56.372 56.100 -0.035 0.000 1.071 180 R CB -0.674 29.607 30.300 -0.031 0.000 1.172 180 R HN 0.580 nan 8.270 nan 0.000 0.579 181 Q N 0.714 120.492 119.800 -0.036 0.000 2.540 181 Q HA 0.040 4.380 4.340 -0.000 0.000 0.256 181 Q C -0.367 175.613 176.000 -0.034 0.000 1.084 181 Q CA -0.280 55.502 55.803 -0.035 0.000 0.956 181 Q CB 0.572 29.285 28.738 -0.041 0.000 1.303 181 Q HN 0.222 nan 8.270 nan 0.000 0.509 182 L N 1.707 122.911 121.223 -0.031 0.000 2.343 182 L HA 0.469 4.809 4.340 -0.000 0.000 0.275 182 L C -2.230 174.622 176.870 -0.031 0.000 1.056 182 L CA -2.044 52.780 54.840 -0.027 0.000 0.804 182 L CB 0.696 42.742 42.059 -0.021 0.000 1.203 182 L HN 0.648 nan 8.230 nan 0.000 0.440 183 P HA -0.054 nan 4.420 nan 0.000 0.263 183 P C -1.084 176.198 177.300 -0.030 0.000 1.162 183 P CA 0.113 63.196 63.100 -0.028 0.000 0.758 183 P CB 0.068 31.758 31.700 -0.018 0.000 0.773 184 L N 2.242 123.443 121.223 -0.036 0.000 2.380 184 L HA 0.229 4.569 4.340 -0.000 0.000 0.273 184 L C 0.994 177.850 176.870 -0.023 0.000 1.138 184 L CA 0.099 54.918 54.840 -0.035 0.000 0.832 184 L CB -0.340 41.689 42.059 -0.050 0.000 1.124 184 L HN 0.519 nan 8.230 nan 0.000 0.454 185 E N 1.881 122.069 120.200 -0.020 0.000 2.316 185 E HA 0.256 4.606 4.350 -0.000 0.000 0.275 185 E C -1.096 175.497 176.600 -0.012 0.000 1.029 185 E CA -0.513 55.879 56.400 -0.014 0.000 0.871 185 E CB 1.190 30.883 29.700 -0.012 0.000 1.022 185 E HN 0.370 nan 8.360 nan 0.000 0.418 186 V N 5.059 124.968 119.914 -0.008 0.000 2.334 186 V HA 0.030 4.150 4.120 -0.000 0.000 0.267 186 V C -0.104 175.988 176.094 -0.003 0.000 1.040 186 V CA -0.526 61.772 62.300 -0.004 0.000 0.866 186 V CB 0.995 32.817 31.823 -0.002 0.000 1.019 186 V HN 0.694 nan 8.190 nan 0.000 0.468 187 D N 4.956 125.354 120.400 -0.003 0.000 2.359 187 D HA 0.178 4.818 4.640 -0.000 0.000 0.250 187 D C 0.660 176.960 176.300 0.000 0.000 1.264 187 D CA -0.002 53.997 54.000 -0.002 0.000 0.911 187 D CB 0.635 41.434 40.800 -0.002 0.000 1.056 187 D HN 0.499 nan 8.370 nan 0.000 0.499 188 L N 3.472 124.695 121.223 -0.000 0.000 2.737 188 L HA 0.111 4.451 4.340 -0.000 0.000 0.236 188 L C 2.019 178.889 176.870 0.001 0.000 1.219 188 L CA -0.020 54.820 54.840 0.001 0.000 1.021 188 L CB -0.636 41.422 42.059 -0.000 0.000 1.291 188 L HN 0.484 nan 8.230 nan 0.000 0.470 189 T N -3.097 111.457 114.554 0.001 0.000 2.770 189 T HA -0.138 4.212 4.350 -0.000 0.000 0.263 189 T C 1.506 176.207 174.700 0.002 0.000 1.039 189 T CA 0.729 62.830 62.100 0.001 0.000 1.142 189 T CB -0.093 68.775 68.868 0.000 0.000 0.868 189 T HN 0.244 nan 8.240 nan 0.000 0.435 190 K N 1.890 122.292 120.400 0.003 0.000 2.520 190 K HA 0.564 4.884 4.320 -0.000 0.000 0.205 190 K C 0.448 177.050 176.600 0.005 0.000 1.035 190 K CA -0.367 55.922 56.287 0.004 0.000 1.188 190 K CB 0.180 32.683 32.500 0.005 0.000 0.894 190 K HN 0.484 nan 8.250 nan 0.000 0.497 191 A N 1.868 124.690 122.820 0.004 0.000 2.407 191 A HA 0.056 4.376 4.320 -0.000 0.000 0.248 191 A C 0.025 177.611 177.584 0.003 0.000 1.082 191 A CA -0.234 51.805 52.037 0.004 0.000 0.785 191 A CB 0.229 19.231 19.000 0.003 0.000 1.020 191 A HN 0.288 nan 8.150 nan 0.000 0.489 192 K N 1.126 121.529 120.400 0.004 0.000 2.447 192 K HA 0.105 4.425 4.320 -0.000 0.000 0.281 192 K C 0.506 177.106 176.600 0.000 0.000 1.031 192 K CA 0.182 56.470 56.287 0.001 0.000 1.019 192 K CB 0.237 32.738 32.500 0.001 0.000 0.918 192 K HN 0.739 nan 8.250 nan 0.000 0.476 193 R N 2.237 122.736 120.500 -0.001 0.000 2.419 193 R HA 0.019 4.359 4.340 -0.000 0.000 0.235 193 R C -0.297 176.002 176.300 -0.002 0.000 0.899 193 R CA 0.033 56.133 56.100 -0.001 0.000 1.048 193 R CB 0.711 31.011 30.300 -0.001 0.000 1.182 193 R HN 0.677 nan 8.270 nan 0.000 0.544 194 Q N -1.369 118.430 119.800 -0.003 0.000 2.565 194 Q HA 0.289 4.629 4.340 -0.000 0.000 0.294 194 Q C -0.552 175.445 176.000 -0.005 0.000 1.005 194 Q CA -0.803 54.998 55.803 -0.004 0.000 0.771 194 Q CB 0.596 29.332 28.738 -0.004 0.000 1.486 194 Q HN -0.321 nan 8.270 nan 0.000 0.422 195 D N -0.050 120.347 120.400 -0.006 0.000 2.077 195 D HA -0.063 4.577 4.640 -0.000 0.000 0.193 195 D C 0.631 176.926 176.300 -0.009 0.000 0.989 195 D CA 0.787 54.782 54.000 -0.007 0.000 0.831 195 D CB -0.074 40.721 40.800 -0.008 0.000 0.979 195 D HN 0.408 nan 8.370 nan 0.000 0.449 196 L N 1.430 122.648 121.223 -0.008 0.000 2.558 196 L HA -0.107 4.233 4.340 -0.000 0.000 0.301 196 L C 0.119 176.985 176.870 -0.007 0.000 1.267 196 L CA 0.701 55.536 54.840 -0.008 0.000 0.854 196 L CB 0.248 42.302 42.059 -0.009 0.000 1.103 196 L HN -0.011 nan 8.230 nan 0.000 0.522 197 E N 5.258 125.454 120.200 -0.006 0.000 2.923 197 E HA 0.212 4.562 4.350 -0.000 0.000 0.266 197 E C -2.026 174.575 176.600 0.001 0.000 1.157 197 E CA -1.345 55.052 56.400 -0.005 0.000 0.795 197 E CB 1.079 30.773 29.700 -0.010 0.000 1.454 197 E HN 0.467 nan 8.360 nan 0.000 0.386 198 P HA -0.234 nan 4.420 nan 0.000 0.216 198 P C 1.702 179.010 177.300 0.013 0.000 1.157 198 P CA 1.385 64.488 63.100 0.004 0.000 0.880 198 P CB 0.403 32.104 31.700 0.002 0.000 0.791 199 S N -1.171 114.537 115.700 0.014 0.000 2.353 199 S HA -0.159 4.311 4.470 -0.000 0.000 0.222 199 S C 1.880 176.496 174.600 0.028 0.000 1.035 199 S CA 1.772 59.984 58.200 0.021 0.000 1.025 199 S CB -1.088 62.123 63.200 0.019 0.000 0.902 199 S HN -0.139 nan 8.310 nan 0.000 0.440 200 V N 1.661 121.587 119.914 0.020 0.000 2.244 200 V HA -0.092 4.028 4.120 -0.000 0.000 0.244 200 V C 2.605 178.721 176.094 0.036 0.000 1.042 200 V CA 2.219 64.533 62.300 0.023 0.000 1.006 200 V CB -1.070 30.753 31.823 0.001 0.000 0.641 200 V HN 0.550 nan 8.190 nan 0.000 0.446 201 E N 0.554 120.772 120.200 0.030 0.000 2.169 201 E HA -0.299 4.051 4.350 -0.000 0.000 0.202 201 E C 2.076 178.722 176.600 0.077 0.000 1.016 201 E CA 2.239 58.664 56.400 0.042 0.000 0.817 201 E CB -0.263 29.447 29.700 0.017 0.000 0.736 201 E HN 0.700 nan 8.360 nan 0.000 0.462 202 E N -0.722 119.519 120.200 0.068 0.000 2.006 202 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 202 E C 2.052 178.722 176.600 0.117 0.000 0.993 202 E CA 1.019 57.478 56.400 0.099 0.000 0.808 202 E CB -0.395 29.345 29.700 0.066 0.000 0.764 202 E HN 0.316 nan 8.360 nan 0.000 0.449 203 A N 1.651 124.518 122.820 0.078 0.000 1.958 203 A HA -0.283 4.037 4.320 -0.000 0.000 0.221 203 A C 2.206 179.829 177.584 0.065 0.000 1.178 203 A CA 2.004 54.080 52.037 0.065 0.000 0.642 203 A CB -0.734 18.300 19.000 0.057 0.000 0.816 203 A HN 0.301 nan 8.150 nan 0.000 0.453 204 R N -2.268 118.279 120.500 0.079 0.000 2.062 204 R HA -0.159 4.181 4.340 -0.000 0.000 0.229 204 R C 2.108 178.458 176.300 0.084 0.000 1.128 204 R CA 1.693 57.838 56.100 0.074 0.000 0.960 204 R CB -0.524 29.822 30.300 0.077 0.000 0.855 204 R HN 0.553 nan 8.270 nan 0.000 0.432 205 Y N 2.016 122.324 120.300 0.013 0.000 2.207 205 Y HA -0.145 4.405 4.550 -0.000 0.000 0.287 205 Y C 1.271 177.178 175.900 0.012 0.000 1.156 205 Y CA 1.751 59.857 58.100 0.010 0.000 1.182 205 Y CB -0.187 38.278 38.460 0.008 0.000 0.979 205 Y HN 0.175 nan 8.280 nan 0.000 0.521 206 N N -0.751 117.897 118.700 -0.087 0.000 2.461 206 N HA -0.066 4.673 4.740 -0.000 0.000 0.188 206 N C 1.413 176.854 175.510 -0.115 0.000 1.134 206 N CA 0.904 53.870 53.050 -0.141 0.000 0.878 206 N CB 0.111 38.589 38.487 -0.015 0.000 0.972 206 N HN 0.238 nan 8.380 nan 0.000 0.456 207 S N -0.484 115.161 115.700 -0.092 0.000 2.556 207 S HA 0.160 4.630 4.470 -0.000 0.000 0.216 207 S C 0.735 175.289 174.600 -0.077 0.000 0.970 207 S CA -0.476 57.691 58.200 -0.054 0.000 0.912 207 S CB 0.055 63.250 63.200 -0.008 0.000 0.790 207 S HN 0.219 nan 8.310 nan 0.000 0.504 208 C N 0.000 119.213 119.300 -0.146 0.000 2.653 208 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 208 C CA 0.000 58.939 59.018 -0.132 0.000 1.963 208 C CB 0.000 27.654 27.740 -0.143 0.000 2.134 208 C HN 0.000 nan 8.230 nan 0.000 0.568