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 1m1j_1_D DATA FIRST_RESID 27 DATA SEQUENCE SCKYEKNWPI CVDDDWGTKC PSGCRMQGII DDTDQNYSQR IDNIRQQLAD DATA SEQUENCE SQNKYKTSNR VIVETINILK PGLEGAQQLD ENYGHVSTEL RRRIVTLKQR DATA SEQUENCE VATQVNRIKA LQNSIQEQVV EMKRLEVDID IKIRACKGSC ARSFDYQVDK DATA SEQUENCE EGYDNIQKHL TQASSIDMHP DFQTTTLSTL KMRPLKDSNV PEHF 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.652 174.600 0.087 0.000 1.055 27 S CA 0.000 58.133 58.200 -0.112 0.000 1.107 27 S CB 0.000 62.999 63.200 -0.335 0.000 0.593 28 C N 0.628 120.079 119.300 0.251 0.000 3.924 28 C HA 0.368 4.828 4.460 -0.000 0.000 0.435 28 C C 1.393 176.512 174.990 0.215 0.000 1.200 28 C CA 0.483 59.618 59.018 0.195 0.000 2.209 28 C CB -1.000 26.823 27.740 0.139 0.000 2.747 28 C HN 1.047 nan 8.230 nan 0.000 0.418 29 K N 0.050 120.573 120.400 0.206 0.000 2.486 29 K HA 0.033 4.353 4.320 -0.000 0.000 0.194 29 K C 0.997 177.596 176.600 -0.002 0.000 1.033 29 K CA 1.203 57.525 56.287 0.058 0.000 1.004 29 K CB -0.012 32.454 32.500 -0.057 0.000 0.798 29 K HN 0.626 nan 8.250 nan 0.000 0.495 30 Y N 1.470 121.766 120.300 -0.007 0.000 2.159 30 Y HA -0.020 4.530 4.550 -0.000 0.000 0.285 30 Y C 1.020 176.860 175.900 -0.101 0.000 1.106 30 Y CA 0.608 58.679 58.100 -0.048 0.000 1.095 30 Y CB -0.289 38.145 38.460 -0.043 0.000 1.015 30 Y HN -0.044 nan 8.280 nan 0.000 0.491 31 E N 1.239 121.518 120.200 0.131 0.000 2.975 31 E HA -0.019 4.331 4.350 -0.000 0.000 0.301 31 E C 0.458 177.116 176.600 0.096 0.000 1.554 31 E CA 0.262 56.642 56.400 -0.034 0.000 1.716 31 E CB -0.268 29.484 29.700 0.088 0.000 1.365 31 E HN 0.318 nan 8.360 nan 0.000 0.469 32 K N 0.268 120.661 120.400 -0.012 0.000 2.603 32 K HA 0.115 4.435 4.320 -0.000 0.000 0.202 32 K C 0.454 177.125 176.600 0.119 0.000 1.279 32 K CA -0.070 56.383 56.287 0.277 0.000 1.056 32 K CB 0.574 33.225 32.500 0.253 0.000 1.062 32 K HN 0.010 nan 8.250 nan 0.000 0.606 33 N N 0.881 119.461 118.700 -0.199 0.000 2.434 33 N HA -0.025 4.715 4.740 -0.000 0.000 0.196 33 N C -0.422 175.041 175.510 -0.080 0.000 1.183 33 N CA 0.295 53.273 53.050 -0.119 0.000 0.849 33 N CB 0.075 38.469 38.487 -0.156 0.000 0.992 33 N HN 0.144 nan 8.380 nan 0.000 0.460 34 W N 3.041 124.354 121.300 0.021 0.000 2.317 34 W HA 0.038 4.698 4.660 -0.000 0.000 0.350 34 W C -1.276 175.254 176.519 0.019 0.000 1.258 34 W CA -0.906 56.452 57.345 0.021 0.000 1.336 34 W CB -0.907 28.567 29.460 0.023 0.000 1.201 34 W HN 0.028 nan 8.180 nan 0.000 0.599 35 P HA 0.183 nan 4.420 nan 0.000 0.274 35 P C -0.623 176.759 177.300 0.138 0.000 1.237 35 P CA -0.391 62.797 63.100 0.147 0.000 0.793 35 P CB 0.814 32.585 31.700 0.118 0.000 0.977 36 I N 1.999 122.625 120.570 0.094 0.000 2.581 36 I HA -0.036 4.134 4.170 -0.000 0.000 0.285 36 I C 0.968 177.129 176.117 0.073 0.000 1.129 36 I CA 0.251 61.598 61.300 0.077 0.000 1.397 36 I CB -0.846 37.186 38.000 0.054 0.000 1.399 36 I HN 0.394 nan 8.210 nan 0.000 0.537 37 C N 5.611 124.957 119.300 0.076 0.000 2.796 37 C HA 0.249 4.709 4.460 -0.000 0.000 0.394 37 C C 0.866 175.895 174.990 0.066 0.000 1.276 37 C CA -0.728 58.337 59.018 0.079 0.000 2.038 37 C CB -0.496 27.303 27.740 0.100 0.000 2.709 37 C HN 0.553 nan 8.230 nan 0.000 0.709 38 V N 1.309 121.266 119.914 0.071 0.000 3.046 38 V HA 0.265 4.385 4.120 -0.000 0.000 0.316 38 V C 0.687 176.821 176.094 0.068 0.000 1.104 38 V CA -0.318 62.015 62.300 0.055 0.000 1.006 38 V CB 1.850 33.702 31.823 0.049 0.000 1.058 38 V HN 0.846 nan 8.190 nan 0.000 0.440 39 D N 0.563 120.989 120.400 0.043 0.000 2.354 39 D HA -0.137 4.503 4.640 -0.000 0.000 0.216 39 D C 1.021 177.375 176.300 0.091 0.000 0.970 39 D CA 1.249 55.274 54.000 0.042 0.000 0.905 39 D CB 0.212 41.017 40.800 0.009 0.000 0.903 39 D HN 0.580 nan 8.370 nan 0.000 0.508 40 D N 0.316 120.768 120.400 0.087 0.000 2.346 40 D HA -0.049 4.591 4.640 -0.000 0.000 0.206 40 D C 0.996 177.361 176.300 0.108 0.000 1.001 40 D CA 0.228 54.282 54.000 0.089 0.000 0.871 40 D CB 0.095 40.929 40.800 0.058 0.000 0.943 40 D HN 0.161 nan 8.370 nan 0.000 0.518 41 D N 0.023 120.499 120.400 0.127 0.000 2.264 41 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 41 D C 0.559 176.948 176.300 0.147 0.000 0.966 41 D CA 0.319 54.389 54.000 0.115 0.000 0.864 41 D CB -0.025 40.847 40.800 0.120 0.000 0.933 41 D HN 0.261 nan 8.370 nan 0.000 0.499 42 W N 0.874 122.165 121.300 -0.015 0.000 2.368 42 W HA 0.297 4.957 4.660 -0.000 0.000 0.316 42 W C 1.130 177.639 176.519 -0.016 0.000 1.375 42 W CA 0.896 58.231 57.345 -0.017 0.000 1.261 42 W CB 0.627 30.079 29.460 -0.014 0.000 1.298 42 W HN 0.276 nan 8.180 nan 0.000 0.539 43 G N 2.875 111.425 108.800 -0.416 0.000 2.195 43 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.224 43 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.224 43 G C 0.553 175.339 174.900 -0.190 0.000 0.990 43 G CA 0.501 45.438 45.100 -0.270 0.000 0.639 43 G HN 0.512 nan 8.290 nan 0.000 0.514 44 T N -0.335 114.118 114.554 -0.168 0.000 3.098 44 T HA 0.285 4.635 4.350 -0.000 0.000 0.246 44 T C 0.686 175.301 174.700 -0.143 0.000 0.983 44 T CA 0.854 62.885 62.100 -0.114 0.000 1.094 44 T CB 0.500 69.337 68.868 -0.051 0.000 1.035 44 T HN 0.313 nan 8.240 nan 0.000 0.456 45 K N 1.055 121.361 120.400 -0.157 0.000 2.394 45 K HA 0.672 4.992 4.320 -0.000 0.000 0.260 45 K C -1.398 175.044 176.600 -0.263 0.000 0.967 45 K CA -0.468 55.719 56.287 -0.167 0.000 0.855 45 K CB 1.667 34.107 32.500 -0.100 0.000 1.101 45 K HN 0.193 nan 8.250 nan 0.000 0.433 46 C N 2.209 121.335 119.300 -0.290 0.000 2.848 46 C HA 0.505 4.965 4.460 -0.000 0.000 0.317 46 C C -2.020 172.843 174.990 -0.212 0.000 1.260 46 C CA -1.586 57.207 59.018 -0.374 0.000 1.656 46 C CB 0.931 28.389 27.740 -0.470 0.000 2.174 46 C HN 0.710 nan 8.230 nan 0.000 0.479 47 P HA 0.107 nan 4.420 nan 0.000 0.267 47 P C 0.067 177.320 177.300 -0.079 0.000 1.195 47 P CA 0.338 63.402 63.100 -0.060 0.000 0.773 47 P CB 0.379 32.083 31.700 0.007 0.000 0.837 48 S N 0.411 116.074 115.700 -0.061 0.000 2.589 48 S HA 0.110 4.580 4.470 -0.000 0.000 0.256 48 S C 1.682 176.252 174.600 -0.050 0.000 1.383 48 S CA 0.354 58.519 58.200 -0.059 0.000 0.983 48 S CB 0.001 63.177 63.200 -0.040 0.000 0.908 48 S HN 0.614 nan 8.310 nan 0.000 0.572 49 G N -0.163 108.610 108.800 -0.045 0.000 2.603 49 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.214 49 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.214 49 G C 1.394 176.277 174.900 -0.027 0.000 1.140 49 G CA 0.512 45.589 45.100 -0.039 0.000 0.800 49 G HN 0.726 nan 8.290 nan 0.000 0.533 50 C N -0.176 119.111 119.300 -0.023 0.000 2.507 50 C HA 0.204 4.664 4.460 -0.000 0.000 0.280 50 C C 2.681 177.664 174.990 -0.012 0.000 1.345 50 C CA 0.387 59.396 59.018 -0.015 0.000 1.736 50 C CB -0.145 27.588 27.740 -0.011 0.000 2.060 50 C HN 0.430 nan 8.230 nan 0.000 0.498 51 R N 0.684 121.176 120.500 -0.012 0.000 2.189 51 R HA 0.003 4.343 4.340 -0.000 0.000 0.223 51 R C 1.775 178.071 176.300 -0.006 0.000 1.092 51 R CA 1.545 57.641 56.100 -0.006 0.000 0.989 51 R CB -0.535 29.763 30.300 -0.003 0.000 0.876 51 R HN 0.367 nan 8.270 nan 0.000 0.457 52 M N -0.224 119.370 119.600 -0.011 0.000 2.191 52 M HA 0.073 4.553 4.480 -0.000 0.000 0.262 52 M C 1.330 177.620 176.300 -0.016 0.000 1.083 52 M CA 1.517 56.811 55.300 -0.011 0.000 1.154 52 M CB -0.045 32.546 32.600 -0.015 0.000 1.344 52 M HN 0.096 nan 8.290 nan 0.000 0.431 53 Q N -0.417 119.372 119.800 -0.018 0.000 2.404 53 Q HA 0.198 4.538 4.340 -0.000 0.000 0.272 53 Q C 0.424 176.414 176.000 -0.016 0.000 0.939 53 Q CA 0.230 56.022 55.803 -0.019 0.000 0.945 53 Q CB -0.358 28.369 28.738 -0.017 0.000 1.195 53 Q HN 0.597 nan 8.270 nan 0.000 0.415 54 G N -0.481 108.310 108.800 -0.016 0.000 2.801 54 G HA2 0.079 4.039 3.960 -0.000 0.000 0.191 54 G HA3 0.079 4.039 3.960 -0.000 0.000 0.191 54 G C 0.801 175.692 174.900 -0.015 0.000 1.223 54 G CA -0.052 45.040 45.100 -0.012 0.000 0.904 54 G HN 0.345 nan 8.290 nan 0.000 0.789 55 I N 0.770 121.328 120.570 -0.020 0.000 3.939 55 I HA 0.362 4.532 4.170 -0.000 0.000 0.313 55 I C 2.106 178.193 176.117 -0.049 0.000 1.274 55 I CA 0.343 61.627 61.300 -0.027 0.000 1.301 55 I CB -0.052 37.938 38.000 -0.016 0.000 1.105 55 I HN 0.105 nan 8.210 nan 0.000 0.427 56 I N 1.555 122.096 120.570 -0.048 0.000 2.368 56 I HA -0.180 3.989 4.170 -0.000 0.000 0.238 56 I C 1.637 177.711 176.117 -0.072 0.000 1.076 56 I CA 1.126 62.385 61.300 -0.068 0.000 1.397 56 I CB -0.304 37.666 38.000 -0.050 0.000 1.141 56 I HN 0.160 nan 8.210 nan 0.000 0.430 57 D N -0.371 120.002 120.400 -0.046 0.000 2.338 57 D HA -0.183 4.457 4.640 -0.000 0.000 0.239 57 D C 1.096 177.379 176.300 -0.029 0.000 1.095 57 D CA 0.514 54.493 54.000 -0.035 0.000 0.888 57 D CB -0.419 40.369 40.800 -0.021 0.000 0.899 57 D HN 0.387 nan 8.370 nan 0.000 0.525 58 D N -0.576 119.801 120.400 -0.038 0.000 2.454 58 D HA -0.067 4.573 4.640 -0.000 0.000 0.214 58 D C 1.181 177.461 176.300 -0.034 0.000 1.088 58 D CA 0.296 54.282 54.000 -0.024 0.000 0.855 58 D CB 0.434 41.224 40.800 -0.017 0.000 1.025 58 D HN 0.063 nan 8.370 nan 0.000 0.502 59 T N -0.168 114.334 114.554 -0.088 0.000 3.055 59 T HA -0.052 4.298 4.350 -0.000 0.000 0.265 59 T C 0.873 175.497 174.700 -0.127 0.000 1.111 59 T CA 0.870 62.876 62.100 -0.157 0.000 1.118 59 T CB -0.010 68.658 68.868 -0.332 0.000 0.909 59 T HN -0.001 nan 8.240 nan 0.000 0.501 60 D N 0.442 120.807 120.400 -0.059 0.000 2.289 60 D HA 0.028 4.668 4.640 -0.000 0.000 0.207 60 D C 2.288 178.638 176.300 0.084 0.000 0.966 60 D CA 0.422 54.448 54.000 0.043 0.000 0.868 60 D CB 0.002 40.812 40.800 0.016 0.000 0.943 60 D HN 0.297 nan 8.370 nan 0.000 0.514 61 Q N 0.085 119.916 119.800 0.051 0.000 2.226 61 Q HA -0.025 4.315 4.340 -0.000 0.000 0.204 61 Q C 0.369 176.413 176.000 0.074 0.000 0.975 61 Q CA 0.927 56.760 55.803 0.050 0.000 0.866 61 Q CB -0.127 28.630 28.738 0.031 0.000 0.915 61 Q HN 0.258 nan 8.270 nan 0.000 0.440 62 N N -0.954 117.815 118.700 0.115 0.000 2.541 62 N HA 0.158 4.898 4.740 -0.000 0.000 0.297 62 N C -0.548 175.126 175.510 0.274 0.000 1.503 62 N CA 0.011 53.146 53.050 0.141 0.000 0.919 62 N CB 0.579 39.139 38.487 0.121 0.000 1.305 62 N HN 0.070 nan 8.380 nan 0.000 0.501 63 Y N -1.418 118.882 120.300 0.001 0.000 3.299 63 Y HA 0.227 4.777 4.550 -0.000 0.000 0.195 63 Y C 1.951 177.851 175.900 0.000 0.000 0.972 63 Y CA 0.124 58.225 58.100 0.001 0.000 1.633 63 Y CB -0.065 38.396 38.460 0.001 0.000 1.465 63 Y HN 0.080 nan 8.280 nan 0.000 0.367 64 S N 0.289 116.098 115.700 0.182 0.000 2.603 64 S HA -0.094 4.376 4.470 -0.000 0.000 0.229 64 S C 1.626 176.257 174.600 0.052 0.000 0.972 64 S CA 1.071 59.326 58.200 0.093 0.000 0.935 64 S CB -0.043 63.205 63.200 0.079 0.000 0.769 64 S HN 0.465 nan 8.310 nan 0.000 0.536 65 Q N 0.542 120.374 119.800 0.054 0.000 2.390 65 Q HA 0.186 4.526 4.340 -0.000 0.000 0.216 65 Q C 1.784 177.790 176.000 0.011 0.000 0.916 65 Q CA 0.418 56.239 55.803 0.030 0.000 0.911 65 Q CB -0.049 28.710 28.738 0.035 0.000 1.035 65 Q HN 0.463 nan 8.270 nan 0.000 0.541 66 R N -0.050 120.450 120.500 0.001 0.000 2.236 66 R HA 0.197 4.537 4.340 -0.000 0.000 0.208 66 R C 2.079 178.350 176.300 -0.049 0.000 1.036 66 R CA 0.375 56.457 56.100 -0.031 0.000 1.001 66 R CB 0.206 30.473 30.300 -0.055 0.000 0.896 66 R HN 0.255 nan 8.270 nan 0.000 0.464 67 I N 0.484 121.027 120.570 -0.044 0.000 3.251 67 I HA -0.114 4.056 4.170 -0.000 0.000 0.277 67 I C 0.409 176.512 176.117 -0.023 0.000 1.268 67 I CA 0.781 62.054 61.300 -0.045 0.000 1.449 67 I CB 0.118 38.097 38.000 -0.034 0.000 1.083 67 I HN -0.011 nan 8.210 nan 0.000 0.464 68 D N 0.465 120.858 120.400 -0.012 0.000 2.460 68 D HA 0.094 4.734 4.640 -0.000 0.000 0.229 68 D C 0.887 177.182 176.300 -0.008 0.000 1.170 68 D CA 0.338 54.334 54.000 -0.006 0.000 0.827 68 D CB 0.018 40.819 40.800 0.002 0.000 0.973 68 D HN 0.403 nan 8.370 nan 0.000 0.496 69 N N -0.781 117.909 118.700 -0.016 0.000 2.428 69 N HA 0.074 4.814 4.740 -0.000 0.000 0.249 69 N C 0.168 175.666 175.510 -0.020 0.000 1.092 69 N CA -0.221 52.820 53.050 -0.015 0.000 0.833 69 N CB 1.112 39.589 38.487 -0.017 0.000 1.575 69 N HN -0.073 nan 8.380 nan 0.000 0.476 70 I N 1.944 122.496 120.570 -0.029 0.000 2.528 70 I HA 0.148 4.318 4.170 -0.000 0.000 0.276 70 I C 1.081 177.182 176.117 -0.027 0.000 1.056 70 I CA 0.792 62.073 61.300 -0.032 0.000 1.858 70 I CB -0.610 37.363 38.000 -0.046 0.000 1.448 70 I HN 0.226 nan 8.210 nan 0.000 0.776 71 R N 0.517 121.005 120.500 -0.020 0.000 1.775 71 R HA -0.015 4.325 4.340 -0.000 0.000 0.034 71 R C 1.276 177.570 176.300 -0.010 0.000 0.819 71 R CA 0.071 56.162 56.100 -0.015 0.000 3.377 71 R CB -0.288 30.004 30.300 -0.014 0.000 0.892 71 R HN 0.311 nan 8.270 nan 0.000 0.564 72 Q N 0.789 120.584 119.800 -0.008 0.000 2.415 72 Q HA 0.014 4.354 4.340 -0.000 0.000 0.206 72 Q C 1.213 177.210 176.000 -0.004 0.000 0.946 72 Q CA 1.051 56.852 55.803 -0.004 0.000 0.951 72 Q CB 0.443 29.179 28.738 -0.003 0.000 1.026 72 Q HN 0.456 nan 8.270 nan 0.000 0.510 73 Q N -1.284 118.512 119.800 -0.007 0.000 2.279 73 Q HA 0.037 4.377 4.340 -0.000 0.000 0.261 73 Q C 1.495 177.491 176.000 -0.007 0.000 0.796 73 Q CA -0.007 55.792 55.803 -0.005 0.000 0.971 73 Q CB 0.165 28.898 28.738 -0.008 0.000 1.179 73 Q HN 0.385 nan 8.270 nan 0.000 0.505 74 L N 1.202 122.418 121.223 -0.012 0.000 1.989 74 L HA -0.005 4.335 4.340 -0.000 0.000 0.211 74 L C 2.158 179.023 176.870 -0.009 0.000 1.071 74 L CA 2.572 57.402 54.840 -0.017 0.000 0.749 74 L CB -0.636 41.409 42.059 -0.022 0.000 0.890 74 L HN 0.277 nan 8.230 nan 0.000 0.431 75 A N -1.299 121.519 122.820 -0.004 0.000 1.898 75 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 75 A C 2.100 179.691 177.584 0.012 0.000 1.181 75 A CA 1.585 53.624 52.037 0.005 0.000 0.620 75 A CB -0.947 18.055 19.000 0.004 0.000 0.819 75 A HN 0.583 nan 8.150 nan 0.000 0.442 76 D N -0.698 119.707 120.400 0.008 0.000 2.407 76 D HA -0.032 4.608 4.640 -0.000 0.000 0.234 76 D C 1.159 177.469 176.300 0.017 0.000 1.029 76 D CA 1.138 55.145 54.000 0.011 0.000 0.937 76 D CB 0.152 40.955 40.800 0.006 0.000 0.882 76 D HN 0.378 nan 8.370 nan 0.000 0.531 77 S N -1.095 114.617 115.700 0.020 0.000 2.615 77 S HA -0.009 4.461 4.470 -0.000 0.000 0.277 77 S C 1.240 175.870 174.600 0.049 0.000 1.068 77 S CA -0.293 57.926 58.200 0.031 0.000 1.315 77 S CB 0.100 63.309 63.200 0.014 0.000 1.193 77 S HN 0.336 nan 8.310 nan 0.000 0.656 78 Q N 1.096 120.919 119.800 0.039 0.000 2.319 78 Q HA 0.222 4.562 4.340 -0.000 0.000 0.202 78 Q C 1.236 177.319 176.000 0.138 0.000 0.896 78 Q CA 0.498 56.330 55.803 0.047 0.000 0.942 78 Q CB -0.268 28.462 28.738 -0.014 0.000 1.083 78 Q HN 0.524 nan 8.270 nan 0.000 0.510 79 N N 0.715 119.476 118.700 0.102 0.000 2.348 79 N HA -0.033 4.707 4.740 -0.000 0.000 0.183 79 N C 1.219 176.776 175.510 0.078 0.000 1.094 79 N CA 0.307 53.409 53.050 0.087 0.000 0.885 79 N CB 0.189 38.704 38.487 0.046 0.000 1.065 79 N HN -0.047 nan 8.380 nan 0.000 0.472 80 K N 0.236 120.687 120.400 0.085 0.000 2.487 80 K HA 0.041 4.361 4.320 -0.000 0.000 0.192 80 K C 1.076 177.734 176.600 0.097 0.000 1.027 80 K CA 0.129 56.455 56.287 0.064 0.000 1.054 80 K CB -0.505 32.026 32.500 0.052 0.000 0.824 80 K HN 0.399 nan 8.250 nan 0.000 0.510 81 Y N -0.922 119.374 120.300 -0.006 0.000 2.524 81 Y HA 0.234 4.784 4.550 -0.000 0.000 0.270 81 Y C 1.663 177.558 175.900 -0.009 0.000 1.094 81 Y CA 0.662 58.759 58.100 -0.005 0.000 1.276 81 Y CB 0.254 38.711 38.460 -0.006 0.000 1.130 81 Y HN -0.092 nan 8.280 nan 0.000 0.536 82 K N -0.372 119.981 120.400 -0.080 0.000 2.076 82 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 82 K C 1.670 178.181 176.600 -0.148 0.000 1.051 82 K CA 1.473 57.660 56.287 -0.167 0.000 0.949 82 K CB -0.228 32.269 32.500 -0.005 0.000 0.726 82 K HN 0.219 nan 8.250 nan 0.000 0.443 83 T N -0.456 114.053 114.554 -0.076 0.000 3.317 83 T HA 0.051 4.401 4.350 -0.000 0.000 0.250 83 T C 0.988 175.645 174.700 -0.072 0.000 1.106 83 T CA 0.618 62.682 62.100 -0.059 0.000 0.986 83 T CB -0.076 68.776 68.868 -0.025 0.000 1.010 83 T HN 0.162 nan 8.240 nan 0.000 0.560 84 S N -0.172 115.455 115.700 -0.122 0.000 2.653 84 S HA 0.166 4.635 4.470 -0.000 0.000 0.259 84 S C 1.617 176.117 174.600 -0.168 0.000 1.076 84 S CA -0.145 57.989 58.200 -0.110 0.000 1.051 84 S CB -0.201 62.957 63.200 -0.069 0.000 0.994 84 S HN 0.559 nan 8.310 nan 0.000 0.552 85 N N 2.275 120.796 118.700 -0.298 0.000 2.446 85 N HA -0.021 4.718 4.740 -0.000 0.000 0.179 85 N C 1.679 177.066 175.510 -0.206 0.000 1.054 85 N CA 0.917 53.770 53.050 -0.329 0.000 0.905 85 N CB -0.029 38.127 38.487 -0.552 0.000 0.973 85 N HN 0.678 nan 8.380 nan 0.000 0.448 86 R N -0.510 119.893 120.500 -0.162 0.000 2.103 86 R HA 0.161 4.500 4.340 -0.000 0.000 0.212 86 R C 1.735 177.980 176.300 -0.091 0.000 1.107 86 R CA 0.499 56.528 56.100 -0.119 0.000 1.025 86 R CB -0.746 29.497 30.300 -0.096 0.000 0.929 86 R HN -0.129 nan 8.270 nan 0.000 0.456 87 V N 1.539 121.407 119.914 -0.077 0.000 3.284 87 V HA -0.137 3.983 4.120 -0.000 0.000 0.273 87 V C 1.874 177.936 176.094 -0.052 0.000 1.178 87 V CA 1.397 63.663 62.300 -0.056 0.000 1.177 87 V CB -0.610 31.185 31.823 -0.046 0.000 0.793 87 V HN 0.366 nan 8.190 nan 0.000 0.536 88 I N -1.674 118.862 120.570 -0.057 0.000 3.194 88 I HA -0.021 4.149 4.170 -0.000 0.000 0.271 88 I C 2.138 178.224 176.117 -0.051 0.000 1.150 88 I CA 0.438 61.721 61.300 -0.030 0.000 1.440 88 I CB 0.112 38.139 38.000 0.045 0.000 1.276 88 I HN 0.048 nan 8.210 nan 0.000 0.457 89 V N 1.484 121.337 119.914 -0.101 0.000 2.469 89 V HA -0.269 3.851 4.120 -0.000 0.000 0.251 89 V C 2.272 178.273 176.094 -0.156 0.000 1.064 89 V CA 1.856 64.039 62.300 -0.195 0.000 1.066 89 V CB -0.767 30.919 31.823 -0.229 0.000 0.667 89 V HN 0.429 nan 8.190 nan 0.000 0.461 90 E N -0.040 120.102 120.200 -0.097 0.000 2.031 90 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 90 E C 2.281 178.851 176.600 -0.049 0.000 0.994 90 E CA 1.829 58.190 56.400 -0.065 0.000 0.800 90 E CB -0.383 29.287 29.700 -0.049 0.000 0.752 90 E HN 0.541 nan 8.360 nan 0.000 0.447 91 T N 1.536 116.063 114.554 -0.046 0.000 2.962 91 T HA -0.060 4.290 4.350 -0.000 0.000 0.270 91 T C 1.714 176.397 174.700 -0.028 0.000 1.088 91 T CA 0.514 62.594 62.100 -0.032 0.000 1.127 91 T CB 0.031 68.878 68.868 -0.034 0.000 0.883 91 T HN 0.057 nan 8.240 nan 0.000 0.493 92 I N 1.752 122.291 120.570 -0.051 0.000 2.830 92 I HA 0.002 4.172 4.170 -0.000 0.000 0.263 92 I C 1.776 177.900 176.117 0.010 0.000 1.230 92 I CA 0.986 62.263 61.300 -0.040 0.000 1.480 92 I CB -0.950 36.965 38.000 -0.142 0.000 1.095 92 I HN 0.365 nan 8.210 nan 0.000 0.455 93 N N 0.177 118.867 118.700 -0.016 0.000 2.402 93 N HA 0.108 4.848 4.740 -0.000 0.000 0.174 93 N C 1.975 177.512 175.510 0.045 0.000 1.027 93 N CA 0.291 53.367 53.050 0.043 0.000 0.891 93 N CB 0.647 39.138 38.487 0.007 0.000 1.016 93 N HN 0.170 nan 8.380 nan 0.000 0.439 94 I N 0.643 121.225 120.570 0.019 0.000 2.193 94 I HA -0.193 3.977 4.170 -0.000 0.000 0.240 94 I C 1.516 177.647 176.117 0.024 0.000 1.084 94 I CA 0.962 62.272 61.300 0.016 0.000 1.365 94 I CB 0.028 38.030 38.000 0.003 0.000 1.064 94 I HN 0.109 nan 8.210 nan 0.000 0.410 95 L N 0.692 121.930 121.223 0.024 0.000 2.156 95 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 95 L C 2.311 179.209 176.870 0.046 0.000 1.095 95 L CA 1.490 56.346 54.840 0.027 0.000 0.770 95 L CB -1.057 41.013 42.059 0.017 0.000 0.914 95 L HN 0.107 nan 8.230 nan 0.000 0.439 96 K N 0.346 120.793 120.400 0.078 0.000 2.052 96 K HA -0.206 4.114 4.320 -0.000 0.000 0.215 96 K C -0.649 175.987 176.600 0.060 0.000 1.053 96 K CA 2.215 58.563 56.287 0.103 0.000 0.934 96 K CB -1.475 31.134 32.500 0.181 0.000 0.717 96 K HN 0.191 nan 8.250 nan 0.000 0.450 97 P HA 0.055 nan 4.420 nan 0.000 0.216 97 P C 1.125 178.437 177.300 0.020 0.000 1.156 97 P CA 1.730 64.848 63.100 0.030 0.000 0.855 97 P CB -0.282 31.435 31.700 0.029 0.000 0.786 98 G N -0.730 108.081 108.800 0.019 0.000 2.549 98 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.222 98 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.222 98 G C 1.171 176.076 174.900 0.008 0.000 1.100 98 G CA 0.923 46.030 45.100 0.012 0.000 0.739 98 G HN 0.171 nan 8.290 nan 0.000 0.577 99 L N -0.711 120.519 121.223 0.012 0.000 2.435 99 L HA 0.268 4.608 4.340 -0.000 0.000 0.195 99 L C 2.509 179.383 176.870 0.006 0.000 1.072 99 L CA 0.842 55.687 54.840 0.008 0.000 0.833 99 L CB -0.565 41.501 42.059 0.012 0.000 1.081 99 L HN 0.172 nan 8.230 nan 0.000 0.485 100 E N -0.176 120.029 120.200 0.009 0.000 2.219 100 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 100 E C 1.959 178.559 176.600 0.001 0.000 0.998 100 E CA 1.106 57.508 56.400 0.004 0.000 0.818 100 E CB -0.272 29.431 29.700 0.004 0.000 0.741 100 E HN 0.584 nan 8.360 nan 0.000 0.477 101 G N 1.199 110.000 108.800 0.002 0.000 2.473 101 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.212 101 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.212 101 G C 1.609 176.507 174.900 -0.003 0.000 1.211 101 G CA 0.422 45.522 45.100 -0.000 0.000 0.813 101 G HN 0.316 nan 8.290 nan 0.000 0.541 102 A N 0.690 123.508 122.820 -0.003 0.000 2.285 102 A HA -0.026 4.294 4.320 -0.000 0.000 0.214 102 A C 2.183 179.760 177.584 -0.012 0.000 1.188 102 A CA 2.201 54.234 52.037 -0.008 0.000 0.707 102 A CB -0.359 18.636 19.000 -0.009 0.000 0.771 102 A HN 0.582 nan 8.150 nan 0.000 0.488 103 Q N -1.056 118.738 119.800 -0.010 0.000 2.297 103 Q HA 0.023 4.363 4.340 -0.000 0.000 0.203 103 Q C 1.765 177.755 176.000 -0.017 0.000 0.931 103 Q CA 1.345 57.141 55.803 -0.013 0.000 0.885 103 Q CB -0.464 28.269 28.738 -0.008 0.000 0.991 103 Q HN 0.637 nan 8.270 nan 0.000 0.498 104 Q N 0.154 119.944 119.800 -0.016 0.000 2.119 104 Q HA -0.030 4.310 4.340 -0.000 0.000 0.201 104 Q C 1.894 177.875 176.000 -0.032 0.000 0.972 104 Q CA 1.044 56.831 55.803 -0.026 0.000 0.847 104 Q CB -0.046 28.680 28.738 -0.020 0.000 0.903 104 Q HN 0.358 nan 8.270 nan 0.000 0.433 105 L N 1.044 122.258 121.223 -0.016 0.000 2.013 105 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 105 L C 1.443 178.319 176.870 0.011 0.000 1.073 105 L CA 1.876 56.715 54.840 -0.000 0.000 0.753 105 L CB -1.090 40.971 42.059 0.002 0.000 0.890 105 L HN 0.262 nan 8.230 nan 0.000 0.432 106 D N -0.710 119.684 120.400 -0.009 0.000 2.348 106 D HA -0.113 4.527 4.640 -0.000 0.000 0.216 106 D C 2.077 178.375 176.300 -0.004 0.000 0.970 106 D CA 0.564 54.558 54.000 -0.010 0.000 0.889 106 D CB 0.127 40.908 40.800 -0.032 0.000 0.912 106 D HN 0.440 nan 8.370 nan 0.000 0.524 107 E N -0.358 119.813 120.200 -0.049 0.000 2.216 107 E HA 0.006 4.356 4.350 -0.000 0.000 0.192 107 E C 1.327 177.732 176.600 -0.325 0.000 0.973 107 E CA 0.141 56.464 56.400 -0.128 0.000 0.851 107 E CB 0.176 29.806 29.700 -0.116 0.000 0.804 107 E HN 0.163 nan 8.360 nan 0.000 0.477 108 N N 0.767 119.337 118.700 -0.216 0.000 2.062 108 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 108 N C 1.551 176.997 175.510 -0.108 0.000 1.042 108 N CA 0.930 53.844 53.050 -0.228 0.000 0.845 108 N CB -0.540 37.895 38.487 -0.085 0.000 1.024 108 N HN 0.123 nan 8.380 nan 0.000 0.424 109 Y N 1.391 121.630 120.300 -0.102 0.000 2.283 109 Y HA -0.161 4.389 4.550 -0.000 0.000 0.285 109 Y C 2.153 178.036 175.900 -0.030 0.000 1.176 109 Y CA 1.573 59.644 58.100 -0.047 0.000 1.229 109 Y CB -0.713 37.727 38.460 -0.034 0.000 0.975 109 Y HN 0.090 nan 8.280 nan 0.000 0.537 110 G N -1.498 107.388 108.800 0.145 0.000 2.422 110 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 110 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 110 G C 1.329 176.340 174.900 0.184 0.000 1.146 110 G CA 1.176 46.367 45.100 0.151 0.000 0.769 110 G HN 0.625 nan 8.290 nan 0.000 0.547 111 H N -0.936 118.140 119.070 0.009 0.000 2.384 111 H HA 0.082 4.638 4.556 -0.000 0.000 0.300 111 H C 2.738 178.030 175.328 -0.060 0.000 1.057 111 H CA 0.369 56.406 56.048 -0.018 0.000 1.370 111 H CB 0.296 30.050 29.762 -0.014 0.000 1.417 111 H HN 0.196 nan 8.280 nan 0.000 0.527 112 V N 1.135 121.053 119.914 0.006 0.000 2.295 112 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 112 V C 2.703 178.688 176.094 -0.182 0.000 1.049 112 V CA 2.036 64.266 62.300 -0.118 0.000 1.024 112 V CB -0.517 31.174 31.823 -0.219 0.000 0.648 112 V HN 0.563 nan 8.190 nan 0.000 0.447 113 S N -0.700 114.829 115.700 -0.286 0.000 2.400 113 S HA -0.253 4.217 4.470 -0.000 0.000 0.232 113 S C 1.888 176.454 174.600 -0.057 0.000 1.025 113 S CA 2.108 60.184 58.200 -0.208 0.000 0.993 113 S CB -0.799 62.367 63.200 -0.057 0.000 0.808 113 S HN 0.589 nan 8.310 nan 0.000 0.478 114 T N 1.958 116.502 114.554 -0.017 0.000 2.668 114 T HA -0.041 4.309 4.350 -0.000 0.000 0.262 114 T C 1.859 176.549 174.700 -0.016 0.000 1.045 114 T CA 1.370 63.472 62.100 0.003 0.000 1.152 114 T CB -0.435 68.446 68.868 0.022 0.000 0.864 114 T HN 0.373 nan 8.240 nan 0.000 0.419 115 E N 1.007 121.193 120.200 -0.023 0.000 2.021 115 E HA -0.143 4.207 4.350 -0.000 0.000 0.200 115 E C 2.294 178.874 176.600 -0.033 0.000 1.015 115 E CA 1.120 57.503 56.400 -0.027 0.000 0.824 115 E CB -0.724 28.959 29.700 -0.028 0.000 0.762 115 E HN 0.403 nan 8.360 nan 0.000 0.454 116 L N 1.080 122.273 121.223 -0.050 0.000 2.051 116 L HA -0.273 4.067 4.340 -0.000 0.000 0.214 116 L C 2.802 179.654 176.870 -0.030 0.000 1.076 116 L CA 2.009 56.821 54.840 -0.046 0.000 0.758 116 L CB -0.196 41.820 42.059 -0.071 0.000 0.890 116 L HN 0.068 nan 8.230 nan 0.000 0.433 117 R N -0.573 119.911 120.500 -0.026 0.000 2.073 117 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 117 R C 2.320 178.610 176.300 -0.017 0.000 1.134 117 R CA 1.176 57.266 56.100 -0.016 0.000 0.952 117 R CB -0.187 30.109 30.300 -0.008 0.000 0.850 117 R HN 0.317 nan 8.270 nan 0.000 0.433 118 R N 0.511 121.001 120.500 -0.017 0.000 2.159 118 R HA -0.089 4.251 4.340 -0.000 0.000 0.237 118 R C 2.060 178.351 176.300 -0.015 0.000 1.131 118 R CA 1.186 57.277 56.100 -0.015 0.000 0.982 118 R CB -0.322 29.968 30.300 -0.016 0.000 0.868 118 R HN 0.382 nan 8.270 nan 0.000 0.453 119 R N -0.433 120.058 120.500 -0.016 0.000 2.206 119 R HA 0.183 4.523 4.340 -0.000 0.000 0.198 119 R C 1.946 178.239 176.300 -0.011 0.000 0.986 119 R CA 0.171 56.263 56.100 -0.013 0.000 1.029 119 R CB 0.163 30.455 30.300 -0.013 0.000 0.966 119 R HN 0.075 nan 8.270 nan 0.000 0.487 120 I N 0.649 121.211 120.570 -0.014 0.000 2.676 120 I HA -0.131 4.039 4.170 -0.000 0.000 0.259 120 I C 2.205 178.312 176.117 -0.017 0.000 1.194 120 I CA 1.011 62.303 61.300 -0.013 0.000 1.473 120 I CB -0.447 37.543 38.000 -0.016 0.000 1.096 120 I HN -0.099 nan 8.210 nan 0.000 0.443 121 V N 0.630 120.534 119.914 -0.018 0.000 2.302 121 V HA -0.184 3.936 4.120 -0.000 0.000 0.243 121 V C 2.499 178.584 176.094 -0.014 0.000 1.036 121 V CA 1.951 64.240 62.300 -0.020 0.000 1.020 121 V CB -0.697 31.115 31.823 -0.018 0.000 0.657 121 V HN 0.352 nan 8.190 nan 0.000 0.453 122 T N 0.376 114.923 114.554 -0.011 0.000 2.788 122 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 122 T C 1.841 176.538 174.700 -0.005 0.000 1.044 122 T CA 1.497 63.592 62.100 -0.008 0.000 1.139 122 T CB -0.252 68.611 68.868 -0.008 0.000 0.867 122 T HN 0.152 nan 8.240 nan 0.000 0.454 123 L N 0.910 122.131 121.223 -0.003 0.000 2.044 123 L HA 0.125 4.465 4.340 -0.000 0.000 0.205 123 L C 2.447 179.320 176.870 0.005 0.000 1.075 123 L CA 1.587 56.428 54.840 0.002 0.000 0.747 123 L CB -0.386 41.676 42.059 0.005 0.000 0.903 123 L HN 0.084 nan 8.230 nan 0.000 0.435 124 K N -1.085 119.315 120.400 0.000 0.000 2.147 124 K HA -0.257 4.063 4.320 -0.000 0.000 0.205 124 K C 2.129 178.729 176.600 0.000 0.000 1.049 124 K CA 1.389 57.676 56.287 0.000 0.000 0.936 124 K CB 0.096 32.584 32.500 -0.020 0.000 0.722 124 K HN 0.224 nan 8.250 nan 0.000 0.446 125 Q N 0.913 120.711 119.800 -0.004 0.000 1.990 125 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 125 Q C 1.984 177.985 176.000 0.003 0.000 0.980 125 Q CA 1.708 57.509 55.803 -0.003 0.000 0.832 125 Q CB 0.048 28.783 28.738 -0.005 0.000 0.897 125 Q HN 0.239 nan 8.270 nan 0.000 0.427 126 R N -0.612 119.890 120.500 0.003 0.000 2.070 126 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 126 R C 2.335 178.640 176.300 0.009 0.000 1.138 126 R CA 1.628 57.731 56.100 0.005 0.000 0.936 126 R CB -1.021 29.281 30.300 0.004 0.000 0.839 126 R HN 0.191 nan 8.270 nan 0.000 0.429 127 V N 1.748 121.670 119.914 0.013 0.000 2.370 127 V HA -0.327 3.793 4.120 -0.000 0.000 0.252 127 V C 2.613 178.720 176.094 0.022 0.000 1.068 127 V CA 2.036 64.348 62.300 0.019 0.000 1.061 127 V CB -0.940 30.901 31.823 0.029 0.000 0.656 127 V HN 0.450 nan 8.190 nan 0.000 0.455 128 A N 0.836 123.668 122.820 0.021 0.000 1.851 128 A HA -0.298 4.022 4.320 -0.000 0.000 0.216 128 A C 2.572 180.167 177.584 0.017 0.000 1.195 128 A CA 3.218 55.269 52.037 0.023 0.000 0.622 128 A CB -1.348 17.662 19.000 0.017 0.000 0.831 128 A HN 0.660 nan 8.150 nan 0.000 0.444 129 T N -2.154 112.407 114.554 0.012 0.000 2.684 129 T HA -0.282 4.068 4.350 -0.000 0.000 0.267 129 T C 1.902 176.607 174.700 0.008 0.000 1.036 129 T CA 1.790 63.895 62.100 0.009 0.000 1.148 129 T CB -0.646 68.225 68.868 0.006 0.000 0.863 129 T HN 0.573 nan 8.240 nan 0.000 0.436 130 Q N 0.375 120.180 119.800 0.008 0.000 2.197 130 Q HA -0.081 4.259 4.340 -0.000 0.000 0.207 130 Q C 2.551 178.554 176.000 0.005 0.000 0.984 130 Q CA 1.621 57.427 55.803 0.006 0.000 0.869 130 Q CB -0.408 28.334 28.738 0.006 0.000 0.906 130 Q HN 0.537 nan 8.270 nan 0.000 0.426 131 V N 0.590 120.509 119.914 0.008 0.000 2.488 131 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 131 V C 1.545 177.642 176.094 0.006 0.000 1.046 131 V CA 1.662 63.965 62.300 0.005 0.000 1.053 131 V CB -0.561 31.268 31.823 0.010 0.000 0.679 131 V HN 0.395 nan 8.190 nan 0.000 0.458 132 N N 0.118 118.823 118.700 0.009 0.000 2.080 132 N HA -0.171 4.569 4.740 -0.000 0.000 0.189 132 N C 2.119 177.633 175.510 0.007 0.000 1.036 132 N CA 1.103 54.159 53.050 0.009 0.000 0.846 132 N CB -0.174 38.320 38.487 0.010 0.000 1.015 132 N HN 0.296 nan 8.380 nan 0.000 0.423 133 R N 1.167 121.671 120.500 0.006 0.000 2.103 133 R HA -0.118 4.222 4.340 -0.000 0.000 0.242 133 R C 2.095 178.397 176.300 0.003 0.000 1.142 133 R CA 1.195 57.298 56.100 0.004 0.000 0.960 133 R CB -0.234 30.067 30.300 0.003 0.000 0.858 133 R HN 0.272 nan 8.270 nan 0.000 0.439 134 I N 0.356 120.927 120.570 0.002 0.000 2.252 134 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 134 I C 2.574 178.693 176.117 0.002 0.000 1.102 134 I CA 1.257 62.557 61.300 0.000 0.000 1.385 134 I CB -0.243 37.755 38.000 -0.003 0.000 1.064 134 I HN 0.213 nan 8.210 nan 0.000 0.414 135 K N 1.255 121.656 120.400 0.003 0.000 2.057 135 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 135 K C 2.215 178.819 176.600 0.007 0.000 1.050 135 K CA 1.300 57.590 56.287 0.005 0.000 0.935 135 K CB -0.070 32.433 32.500 0.006 0.000 0.715 135 K HN 0.263 nan 8.250 nan 0.000 0.439 136 A N 1.403 124.227 122.820 0.007 0.000 1.883 136 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 136 A C 2.041 179.630 177.584 0.008 0.000 1.186 136 A CA 1.447 53.489 52.037 0.008 0.000 0.624 136 A CB -0.701 18.303 19.000 0.007 0.000 0.822 136 A HN 0.376 nan 8.150 nan 0.000 0.444 137 L N -0.144 121.083 121.223 0.007 0.000 2.012 137 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 137 L C 2.571 179.448 176.870 0.010 0.000 1.073 137 L CA 2.697 57.542 54.840 0.008 0.000 0.748 137 L CB -0.807 41.255 42.059 0.005 0.000 0.891 137 L HN 0.620 nan 8.230 nan 0.000 0.431 138 Q N -1.030 118.776 119.800 0.010 0.000 2.234 138 Q HA -0.229 4.111 4.340 -0.000 0.000 0.206 138 Q C 1.770 177.780 176.000 0.018 0.000 0.980 138 Q CA 1.672 57.484 55.803 0.015 0.000 0.869 138 Q CB -0.004 28.742 28.738 0.013 0.000 0.912 138 Q HN 0.622 nan 8.270 nan 0.000 0.436 139 N N -0.390 118.318 118.700 0.015 0.000 2.109 139 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 139 N C 1.761 177.281 175.510 0.016 0.000 1.034 139 N CA 1.268 54.327 53.050 0.015 0.000 0.846 139 N CB -0.615 37.879 38.487 0.012 0.000 1.010 139 N HN 0.085 nan 8.380 nan 0.000 0.425 140 S N 0.965 116.674 115.700 0.015 0.000 2.370 140 S HA -0.003 4.467 4.470 -0.000 0.000 0.226 140 S C 2.027 176.639 174.600 0.021 0.000 1.033 140 S CA 0.715 58.924 58.200 0.015 0.000 1.011 140 S CB -0.254 62.953 63.200 0.013 0.000 0.852 140 S HN 0.215 nan 8.310 nan 0.000 0.457 141 I N 1.000 121.584 120.570 0.024 0.000 2.361 141 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 141 I C 2.686 178.828 176.117 0.041 0.000 1.133 141 I CA 1.298 62.617 61.300 0.032 0.000 1.413 141 I CB -0.320 37.698 38.000 0.031 0.000 1.073 141 I HN 0.359 nan 8.210 nan 0.000 0.424 142 Q N 1.619 121.441 119.800 0.035 0.000 2.079 142 Q HA -0.231 4.109 4.340 -0.000 0.000 0.200 142 Q C 1.942 177.960 176.000 0.030 0.000 0.974 142 Q CA 1.979 57.805 55.803 0.037 0.000 0.840 142 Q CB -0.181 28.575 28.738 0.029 0.000 0.898 142 Q HN 0.677 nan 8.270 nan 0.000 0.430 143 E N -0.609 119.604 120.200 0.023 0.000 2.208 143 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 143 E C 1.956 178.567 176.600 0.018 0.000 0.988 143 E CA 0.933 57.342 56.400 0.015 0.000 0.828 143 E CB -0.327 29.380 29.700 0.011 0.000 0.763 143 E HN 0.541 nan 8.360 nan 0.000 0.478 144 Q N 1.246 121.063 119.800 0.029 0.000 2.123 144 Q HA -0.097 4.243 4.340 -0.000 0.000 0.199 144 Q C 2.195 178.228 176.000 0.056 0.000 0.966 144 Q CA 1.375 57.201 55.803 0.038 0.000 0.845 144 Q CB 0.145 28.908 28.738 0.043 0.000 0.907 144 Q HN 0.236 nan 8.270 nan 0.000 0.439 145 V N 0.231 120.189 119.914 0.073 0.000 2.720 145 V HA -0.188 3.932 4.120 -0.000 0.000 0.256 145 V C 2.065 178.168 176.094 0.016 0.000 1.082 145 V CA 1.066 63.435 62.300 0.115 0.000 1.101 145 V CB -0.010 31.895 31.823 0.138 0.000 0.693 145 V HN 0.262 nan 8.190 nan 0.000 0.479 146 V N -0.316 119.594 119.914 -0.007 0.000 2.331 146 V HA -0.180 3.940 4.120 -0.000 0.000 0.242 146 V C 2.395 178.449 176.094 -0.067 0.000 1.034 146 V CA 2.020 64.290 62.300 -0.050 0.000 1.027 146 V CB -0.285 31.523 31.823 -0.025 0.000 0.667 146 V HN 0.615 nan 8.190 nan 0.000 0.457 147 E N -0.498 119.683 120.200 -0.031 0.000 2.110 147 E HA -0.293 4.057 4.350 -0.000 0.000 0.193 147 E C 2.132 178.712 176.600 -0.033 0.000 0.988 147 E CA 1.661 58.045 56.400 -0.026 0.000 0.804 147 E CB -0.078 29.619 29.700 -0.005 0.000 0.745 147 E HN 0.439 nan 8.360 nan 0.000 0.458 148 M N 1.159 120.750 119.600 -0.016 0.000 2.077 148 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 148 M C 2.118 178.346 176.300 -0.120 0.000 1.070 148 M CA 1.710 57.025 55.300 0.023 0.000 1.125 148 M CB -0.131 32.574 32.600 0.175 0.000 1.339 148 M HN -0.121 nan 8.290 nan 0.000 0.409 149 K N -0.825 119.306 120.400 -0.449 0.000 2.218 149 K HA -0.191 4.129 4.320 -0.000 0.000 0.205 149 K C 2.033 178.449 176.600 -0.306 0.000 1.046 149 K CA 1.409 57.221 56.287 -0.792 0.000 0.933 149 K CB 0.025 32.028 32.500 -0.829 0.000 0.728 149 K HN 0.342 nan 8.250 nan 0.000 0.454 150 R N -0.035 120.362 120.500 -0.172 0.000 2.066 150 R HA 0.049 4.389 4.340 -0.000 0.000 0.224 150 R C 2.379 178.654 176.300 -0.042 0.000 1.122 150 R CA 0.645 56.693 56.100 -0.086 0.000 0.974 150 R CB -0.215 30.048 30.300 -0.062 0.000 0.871 150 R HN 0.210 nan 8.270 nan 0.000 0.435 151 L N 1.210 122.415 121.223 -0.029 0.000 1.989 151 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 151 L C 2.479 179.360 176.870 0.018 0.000 1.071 151 L CA 1.679 56.518 54.840 -0.002 0.000 0.749 151 L CB -0.346 41.718 42.059 0.008 0.000 0.890 151 L HN 0.301 nan 8.230 nan 0.000 0.431 152 E N -0.620 119.613 120.200 0.055 0.000 2.097 152 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 152 E C 2.077 178.744 176.600 0.111 0.000 1.000 152 E CA 1.926 58.395 56.400 0.115 0.000 0.804 152 E CB 0.035 29.888 29.700 0.255 0.000 0.740 152 E HN 0.349 nan 8.360 nan 0.000 0.454 153 V N 1.129 121.088 119.914 0.075 0.000 2.427 153 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 153 V C 2.053 178.176 176.094 0.048 0.000 1.051 153 V CA 2.035 64.377 62.300 0.070 0.000 1.048 153 V CB -0.524 31.318 31.823 0.030 0.000 0.666 153 V HN 0.363 nan 8.190 nan 0.000 0.456 154 D N 0.242 120.656 120.400 0.023 0.000 2.097 154 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 154 D C 1.955 178.262 176.300 0.012 0.000 0.989 154 D CA 1.496 55.503 54.000 0.013 0.000 0.827 154 D CB -0.153 40.648 40.800 0.001 0.000 0.966 154 D HN 0.434 nan 8.370 nan 0.000 0.456 155 I N 0.425 120.994 120.570 -0.002 0.000 2.315 155 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 155 I C 2.191 178.302 176.117 -0.009 0.000 1.117 155 I CA 1.066 62.346 61.300 -0.033 0.000 1.404 155 I CB -0.340 37.602 38.000 -0.098 0.000 1.071 155 I HN 0.132 nan 8.210 nan 0.000 0.419 156 D N 1.723 122.155 120.400 0.053 0.000 2.104 156 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 156 D C 2.235 178.600 176.300 0.109 0.000 0.994 156 D CA 1.597 55.697 54.000 0.166 0.000 0.830 156 D CB 0.044 40.998 40.800 0.258 0.000 0.959 156 D HN 0.337 nan 8.370 nan 0.000 0.452 157 I N 0.430 121.043 120.570 0.071 0.000 2.202 157 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 157 I C 2.600 178.741 176.117 0.040 0.000 1.091 157 I CA 1.001 62.331 61.300 0.050 0.000 1.368 157 I CB -0.110 37.911 38.000 0.035 0.000 1.058 157 I HN -0.046 nan 8.210 nan 0.000 0.410 158 K N 0.568 120.986 120.400 0.030 0.000 2.148 158 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 158 K C 2.080 178.698 176.600 0.030 0.000 1.050 158 K CA 1.171 57.471 56.287 0.022 0.000 0.942 158 K CB -0.034 32.471 32.500 0.008 0.000 0.724 158 K HN 0.298 nan 8.250 nan 0.000 0.446 159 I N 0.700 121.295 120.570 0.041 0.000 2.252 159 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 159 I C 2.631 178.795 176.117 0.078 0.000 1.102 159 I CA 0.997 62.337 61.300 0.065 0.000 1.385 159 I CB -0.118 37.944 38.000 0.103 0.000 1.064 159 I HN 0.124 nan 8.210 nan 0.000 0.414 160 R N 1.197 121.744 120.500 0.077 0.000 2.152 160 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 160 R C 2.067 178.394 176.300 0.045 0.000 1.117 160 R CA 1.343 57.480 56.100 0.063 0.000 0.981 160 R CB -0.157 30.176 30.300 0.056 0.000 0.870 160 R HN 0.348 nan 8.270 nan 0.000 0.451 161 A N -0.604 122.239 122.820 0.038 0.000 2.239 161 A HA -0.052 4.268 4.320 -0.000 0.000 0.209 161 A C 1.880 179.480 177.584 0.027 0.000 1.171 161 A CA 0.731 52.785 52.037 0.028 0.000 0.768 161 A CB -0.431 18.582 19.000 0.022 0.000 0.790 161 A HN 0.522 nan 8.150 nan 0.000 0.478 162 C N -1.213 118.109 119.300 0.035 0.000 2.533 162 C HA 0.102 4.562 4.460 -0.000 0.000 0.272 162 C C 2.421 177.431 174.990 0.035 0.000 1.371 162 C CA 0.577 59.615 59.018 0.034 0.000 1.758 162 C CB -0.773 26.991 27.740 0.041 0.000 1.972 162 C HN 0.736 nan 8.230 nan 0.000 0.522 163 K N 1.103 121.526 120.400 0.038 0.000 2.173 163 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 163 K C 1.589 178.204 176.600 0.025 0.000 1.046 163 K CA 1.699 58.007 56.287 0.034 0.000 0.929 163 K CB -0.309 32.210 32.500 0.031 0.000 0.720 163 K HN 0.550 nan 8.250 nan 0.000 0.453 164 G N -1.262 107.551 108.800 0.021 0.000 3.371 164 G HA2 0.052 4.012 3.960 -0.000 0.000 0.248 164 G HA3 0.052 4.012 3.960 -0.000 0.000 0.248 164 G C 0.399 175.308 174.900 0.015 0.000 1.161 164 G CA -0.090 45.020 45.100 0.016 0.000 0.796 164 G HN 0.240 nan 8.290 nan 0.000 0.539 165 S N -1.345 114.366 115.700 0.017 0.000 2.692 165 S HA 0.133 4.603 4.470 -0.000 0.000 0.269 165 S C 0.559 175.169 174.600 0.016 0.000 1.080 165 S CA -0.197 58.012 58.200 0.015 0.000 1.058 165 S CB 0.584 63.792 63.200 0.014 0.000 0.982 165 S HN 0.303 nan 8.310 nan 0.000 0.534 166 C N 2.233 121.546 119.300 0.021 0.000 2.397 166 C HA 0.829 5.289 4.460 -0.000 0.000 0.343 166 C C 2.155 177.160 174.990 0.024 0.000 1.188 166 C CA -0.502 58.529 59.018 0.022 0.000 1.992 166 C CB 0.846 28.602 27.740 0.027 0.000 2.358 166 C HN 0.557 nan 8.230 nan 0.000 0.518 167 A N 1.569 124.403 122.820 0.022 0.000 1.940 167 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 167 A C 1.129 178.730 177.584 0.028 0.000 1.176 167 A CA 1.638 53.688 52.037 0.022 0.000 0.631 167 A CB -0.090 18.921 19.000 0.019 0.000 0.814 167 A HN 0.860 nan 8.150 nan 0.000 0.446 168 R N -1.687 118.836 120.500 0.037 0.000 2.807 168 R HA 0.561 4.901 4.340 -0.000 0.000 0.276 168 R C -1.080 175.261 176.300 0.069 0.000 0.979 168 R CA 0.015 56.145 56.100 0.050 0.000 0.928 168 R CB 1.834 32.167 30.300 0.056 0.000 1.191 168 R HN 0.146 nan 8.270 nan 0.000 0.471 169 S N 2.657 118.404 115.700 0.079 0.000 2.552 169 S HA 0.414 4.884 4.470 -0.000 0.000 0.314 169 S C -1.406 173.282 174.600 0.147 0.000 1.099 169 S CA -0.579 57.681 58.200 0.100 0.000 1.070 169 S CB 0.458 63.694 63.200 0.060 0.000 0.998 169 S HN 0.441 nan 8.310 nan 0.000 0.474 170 F N 4.478 124.450 119.950 0.038 0.000 2.444 170 F HA 0.349 4.876 4.527 -0.000 0.000 0.360 170 F C 0.279 176.126 175.800 0.078 0.000 1.106 170 F CA -0.895 57.137 58.000 0.054 0.000 1.170 170 F CB 0.501 39.535 39.000 0.057 0.000 1.113 170 F HN 0.563 nan 8.300 nan 0.000 0.521 171 D N 5.933 126.019 120.400 -0.524 0.000 2.344 171 D HA 0.055 4.695 4.640 -0.000 0.000 0.253 171 D C -1.431 174.511 176.300 -0.597 0.000 1.255 171 D CA 0.459 54.214 54.000 -0.410 0.000 0.894 171 D CB -0.125 40.500 40.800 -0.291 0.000 1.067 171 D HN 0.480 nan 8.370 nan 0.000 0.492 172 Y N 3.038 123.135 120.300 -0.339 0.000 2.393 172 Y HA 0.487 5.037 4.550 -0.000 0.000 0.341 172 Y C -1.044 174.811 175.900 -0.075 0.000 0.988 172 Y CA -0.915 57.081 58.100 -0.173 0.000 1.078 172 Y CB 1.522 40.032 38.460 0.084 0.000 1.203 172 Y HN 0.215 nan 8.280 nan 0.000 0.453 173 Q N 4.277 123.624 119.800 -0.756 0.000 2.337 173 Q HA 0.494 4.834 4.340 -0.000 0.000 0.270 173 Q C -1.428 174.245 176.000 -0.544 0.000 1.043 173 Q CA -0.948 54.593 55.803 -0.437 0.000 0.794 173 Q CB 1.914 30.484 28.738 -0.280 0.000 1.281 173 Q HN 0.660 nan 8.270 nan 0.000 0.446 174 V N 0.803 120.615 119.914 -0.170 0.000 2.572 174 V HA 0.147 4.267 4.120 -0.000 0.000 0.291 174 V C 0.925 177.001 176.094 -0.029 0.000 1.039 174 V CA -0.076 62.222 62.300 -0.003 0.000 1.055 174 V CB 1.379 33.278 31.823 0.127 0.000 0.969 174 V HN 0.894 nan 8.190 nan 0.000 0.482 175 D N 2.974 123.377 120.400 0.004 0.000 2.144 175 D HA -0.194 4.446 4.640 -0.000 0.000 0.199 175 D C 1.654 177.979 176.300 0.041 0.000 0.984 175 D CA 1.650 55.648 54.000 -0.004 0.000 0.834 175 D CB 0.019 40.810 40.800 -0.015 0.000 0.955 175 D HN 0.901 nan 8.370 nan 0.000 0.465 176 K N -1.169 119.301 120.400 0.117 0.000 3.495 176 K HA -0.250 4.070 4.320 -0.000 0.000 0.315 176 K C 0.842 177.506 176.600 0.107 0.000 1.301 176 K CA 1.581 57.938 56.287 0.117 0.000 0.985 176 K CB -0.656 31.877 32.500 0.056 0.000 1.244 176 K HN 0.352 nan 8.250 nan 0.000 0.433 177 E N -2.345 117.906 120.200 0.084 0.000 2.505 177 E HA 0.054 4.404 4.350 -0.000 0.000 0.212 177 E C 1.677 178.287 176.600 0.017 0.000 0.825 177 E CA 0.486 56.916 56.400 0.049 0.000 1.333 177 E CB 0.437 30.144 29.700 0.012 0.000 1.319 177 E HN 0.320 nan 8.360 nan 0.000 0.658 178 G N 0.770 109.547 108.800 -0.038 0.000 2.485 178 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.221 178 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.221 178 G C 1.054 175.822 174.900 -0.219 0.000 1.115 178 G CA 0.887 45.892 45.100 -0.158 0.000 0.751 178 G HN 0.158 nan 8.290 nan 0.000 0.567 179 Y N 1.430 121.739 120.300 0.015 0.000 2.286 179 Y HA 0.014 4.564 4.550 -0.000 0.000 0.293 179 Y C 2.620 178.522 175.900 0.003 0.000 1.124 179 Y CA 1.245 59.354 58.100 0.016 0.000 1.178 179 Y CB -0.189 38.283 38.460 0.019 0.000 1.010 179 Y HN 0.427 nan 8.280 nan 0.000 0.536 180 D N -1.049 119.432 120.400 0.134 0.000 2.264 180 D HA -0.173 4.467 4.640 -0.000 0.000 0.208 180 D C 1.477 177.778 176.300 0.002 0.000 0.966 180 D CA 1.290 55.327 54.000 0.062 0.000 0.864 180 D CB -0.788 40.035 40.800 0.039 0.000 0.933 180 D HN 0.403 nan 8.370 nan 0.000 0.499 181 N N -0.498 118.188 118.700 -0.024 0.000 2.300 181 N HA -0.073 4.667 4.740 -0.000 0.000 0.179 181 N C 1.416 176.857 175.510 -0.115 0.000 1.016 181 N CA 0.297 53.290 53.050 -0.095 0.000 0.876 181 N CB 0.155 38.593 38.487 -0.082 0.000 0.979 181 N HN -0.005 nan 8.380 nan 0.000 0.432 182 I N 1.229 121.792 120.570 -0.012 0.000 2.202 182 I HA -0.165 4.005 4.170 -0.000 0.000 0.242 182 I C 2.320 178.482 176.117 0.074 0.000 1.091 182 I CA 1.189 62.530 61.300 0.068 0.000 1.368 182 I CB -1.403 36.640 38.000 0.072 0.000 1.058 182 I HN 0.273 nan 8.210 nan 0.000 0.410 183 Q N 1.284 121.124 119.800 0.067 0.000 2.291 183 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 183 Q C 2.115 178.126 176.000 0.017 0.000 0.976 183 Q CA 1.518 57.356 55.803 0.058 0.000 0.875 183 Q CB -0.264 28.510 28.738 0.061 0.000 0.927 183 Q HN 0.357 nan 8.270 nan 0.000 0.450 184 K N -1.342 119.030 120.400 -0.046 0.000 2.057 184 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 184 K C 1.822 178.379 176.600 -0.071 0.000 1.050 184 K CA 1.274 57.501 56.287 -0.099 0.000 0.935 184 K CB -0.057 32.320 32.500 -0.205 0.000 0.715 184 K HN 0.382 nan 8.250 nan 0.000 0.439 185 H N 0.586 119.663 119.070 0.011 0.000 2.326 185 H HA -0.103 4.453 4.556 -0.000 0.000 0.301 185 H C 2.117 177.451 175.328 0.010 0.000 1.081 185 H CA 1.060 57.112 56.048 0.008 0.000 1.334 185 H CB -0.200 29.565 29.762 0.005 0.000 1.385 185 H HN 0.126 nan 8.280 nan 0.000 0.504 186 L N 0.915 122.226 121.223 0.147 0.000 2.051 186 L HA -0.197 4.143 4.340 -0.000 0.000 0.214 186 L C 2.678 179.584 176.870 0.059 0.000 1.076 186 L CA 2.356 57.247 54.840 0.085 0.000 0.758 186 L CB -1.597 40.505 42.059 0.071 0.000 0.890 186 L HN 0.463 nan 8.230 nan 0.000 0.433 187 T N -3.381 111.203 114.554 0.049 0.000 2.812 187 T HA -0.249 4.101 4.350 -0.000 0.000 0.264 187 T C 1.773 176.492 174.700 0.033 0.000 1.042 187 T CA 1.130 63.249 62.100 0.031 0.000 1.140 187 T CB -0.374 68.506 68.868 0.019 0.000 0.870 187 T HN 0.337 nan 8.240 nan 0.000 0.445 188 Q N 1.181 121.010 119.800 0.048 0.000 2.234 188 Q HA -0.027 4.313 4.340 -0.000 0.000 0.206 188 Q C 2.292 178.319 176.000 0.045 0.000 0.980 188 Q CA 1.440 57.274 55.803 0.052 0.000 0.869 188 Q CB -0.437 28.356 28.738 0.091 0.000 0.912 188 Q HN 0.717 nan 8.270 nan 0.000 0.436 189 A N -0.571 122.277 122.820 0.047 0.000 2.132 189 A HA 0.017 4.337 4.320 -0.000 0.000 0.213 189 A C 1.965 179.557 177.584 0.013 0.000 1.154 189 A CA 0.935 52.987 52.037 0.025 0.000 0.753 189 A CB -0.135 18.880 19.000 0.024 0.000 0.826 189 A HN 0.350 nan 8.150 nan 0.000 0.469 190 S N 0.152 115.863 115.700 0.017 0.000 2.446 190 S HA -0.086 4.384 4.470 -0.000 0.000 0.225 190 S C 2.237 176.839 174.600 0.003 0.000 1.016 190 S CA 1.487 59.692 58.200 0.009 0.000 0.943 190 S CB -0.362 62.846 63.200 0.014 0.000 0.786 190 S HN 0.794 nan 8.310 nan 0.000 0.508 191 S N 1.249 116.952 115.700 0.005 0.000 2.383 191 S HA 0.062 4.532 4.470 -0.000 0.000 0.227 191 S C 0.994 175.588 174.600 -0.010 0.000 1.026 191 S CA 0.122 58.322 58.200 0.001 0.000 0.981 191 S CB -0.911 62.292 63.200 0.006 0.000 0.818 191 S HN 0.647 nan 8.310 nan 0.000 0.472 192 I N 2.535 123.096 120.570 -0.015 0.000 2.880 192 I HA -0.074 4.096 4.170 -0.000 0.000 0.296 192 I C 1.188 177.268 176.117 -0.063 0.000 1.220 192 I CA 0.200 61.480 61.300 -0.034 0.000 1.435 192 I CB 0.433 38.414 38.000 -0.031 0.000 1.339 192 I HN 0.193 nan 8.210 nan 0.000 0.583 193 D N 5.296 125.634 120.400 -0.104 0.000 1.872 193 D HA -0.158 4.482 4.640 -0.000 0.000 0.274 193 D C 1.286 177.431 176.300 -0.258 0.000 1.117 193 D CA 1.939 55.825 54.000 -0.190 0.000 0.998 193 D CB 0.053 40.674 40.800 -0.298 0.000 1.521 193 D HN 0.804 nan 8.370 nan 0.000 0.549 194 M N -1.539 117.768 119.600 -0.489 0.000 3.008 194 M HA -0.185 4.295 4.480 -0.000 0.000 0.213 194 M C -0.741 175.411 176.300 -0.246 0.000 0.575 194 M CA 0.265 55.362 55.300 -0.339 0.000 0.809 194 M CB -1.668 30.855 32.600 -0.130 0.000 2.887 194 M HN 0.355 nan 8.290 nan 0.000 0.325 195 H N -1.798 117.297 119.070 0.041 0.000 2.000 195 H HA -0.132 4.424 4.556 -0.000 0.000 0.321 195 H C -1.568 173.829 175.328 0.115 0.000 0.878 195 H CA 0.910 57.000 56.048 0.071 0.000 1.061 195 H CB -1.096 28.719 29.762 0.087 0.000 1.579 195 H HN 0.509 nan 8.280 nan 0.000 0.316 196 P HA -0.135 nan 4.420 nan 0.000 0.230 196 P C 1.153 178.524 177.300 0.119 0.000 1.158 196 P CA 1.409 64.568 63.100 0.099 0.000 0.769 196 P CB 0.367 32.099 31.700 0.053 0.000 0.807 197 D N -1.173 119.321 120.400 0.156 0.000 2.240 197 D HA -0.111 4.529 4.640 -0.000 0.000 0.206 197 D C 1.387 177.817 176.300 0.216 0.000 0.963 197 D CA 0.059 54.149 54.000 0.149 0.000 0.863 197 D CB -1.175 39.702 40.800 0.129 0.000 0.973 197 D HN 0.034 nan 8.370 nan 0.000 0.501 198 F N 1.801 121.794 119.950 0.072 0.000 2.772 198 F HA 0.034 4.561 4.527 -0.000 0.000 0.301 198 F C 0.737 176.561 175.800 0.039 0.000 1.250 198 F CA 0.039 58.066 58.000 0.046 0.000 1.441 198 F CB -0.512 38.516 39.000 0.047 0.000 1.112 198 F HN -0.143 nan 8.300 nan 0.000 0.563 199 Q N 2.173 122.013 119.800 0.067 0.000 2.456 199 Q HA 0.231 4.571 4.340 -0.000 0.000 0.234 199 Q C -1.049 174.921 176.000 -0.050 0.000 1.061 199 Q CA -0.002 55.792 55.803 -0.016 0.000 0.896 199 Q CB 0.259 29.013 28.738 0.027 0.000 1.233 199 Q HN 0.359 nan 8.270 nan 0.000 0.506 200 T N 0.120 114.602 114.554 -0.120 0.000 3.293 200 T HA 0.111 4.461 4.350 -0.000 0.000 0.320 200 T C 0.803 175.437 174.700 -0.109 0.000 0.995 200 T CA 0.017 62.059 62.100 -0.096 0.000 1.041 200 T CB 1.287 70.100 68.868 -0.092 0.000 1.058 200 T HN 0.387 nan 8.240 nan 0.000 0.453 201 T N 2.903 117.416 114.554 -0.068 0.000 2.674 201 T HA -0.294 4.056 4.350 -0.000 0.000 0.244 201 T C 0.835 175.494 174.700 -0.069 0.000 1.199 201 T CA 3.101 65.166 62.100 -0.057 0.000 1.119 201 T CB -1.451 67.395 68.868 -0.037 0.000 0.825 201 T HN 1.756 nan 8.240 nan 0.000 0.476 202 T N 1.172 115.683 114.554 -0.072 0.000 0.545 202 T HA -0.050 4.300 4.350 -0.000 0.000 0.773 202 T C -0.386 174.292 174.700 -0.037 0.000 0.992 202 T CA -0.114 61.945 62.100 -0.069 0.000 4.074 202 T CB -0.640 68.175 68.868 -0.089 0.000 2.302 202 T HN 0.484 nan 8.240 nan 0.000 0.398 203 L N 1.807 123.015 121.223 -0.025 0.000 2.484 203 L HA 0.250 4.590 4.340 -0.000 0.000 0.297 203 L C 1.259 178.129 176.870 -0.001 0.000 1.292 203 L CA 0.878 55.713 54.840 -0.009 0.000 0.827 203 L CB 0.178 42.236 42.059 -0.001 0.000 1.077 203 L HN 0.954 nan 8.230 nan 0.000 0.560 204 S N -0.204 115.501 115.700 0.008 0.000 2.293 204 S HA 0.233 4.703 4.470 -0.000 0.000 0.154 204 S C 0.075 174.692 174.600 0.029 0.000 1.602 204 S CA 0.016 58.226 58.200 0.018 0.000 1.260 204 S CB -0.415 62.792 63.200 0.011 0.000 1.270 204 S HN 0.876 nan 8.310 nan 0.000 0.416 205 T N 1.391 115.970 114.554 0.042 0.000 3.398 205 T HA -0.187 4.163 4.350 -0.000 0.000 0.408 205 T C 0.054 174.771 174.700 0.029 0.000 0.769 205 T CA 0.139 62.268 62.100 0.048 0.000 2.018 205 T CB -1.887 67.028 68.868 0.079 0.000 1.703 205 T HN 0.476 nan 8.240 nan 0.000 0.639 206 L N 1.650 122.884 121.223 0.018 0.000 2.385 206 L HA 0.330 4.670 4.340 -0.000 0.000 0.281 206 L C 0.667 177.541 176.870 0.007 0.000 1.106 206 L CA 0.701 55.548 54.840 0.011 0.000 0.856 206 L CB -0.135 41.928 42.059 0.007 0.000 1.186 206 L HN 0.610 nan 8.230 nan 0.000 0.453 207 K N 5.185 125.589 120.400 0.007 0.000 6.399 207 K HA -0.173 4.147 4.320 -0.000 0.000 0.786 207 K C -0.383 176.215 176.600 -0.004 0.000 1.948 207 K CA 0.466 56.754 56.287 0.002 0.000 1.668 207 K CB -0.829 31.670 32.500 -0.001 0.000 2.091 207 K HN 0.783 nan 8.250 nan 0.000 0.304 208 M N -1.006 118.592 119.600 -0.003 0.000 5.965 208 M HA 0.199 4.679 4.480 -0.000 0.000 0.700 208 M C -0.881 175.415 176.300 -0.007 0.000 2.500 208 M CA -0.328 54.965 55.300 -0.012 0.000 0.162 208 M CB 0.225 32.813 32.600 -0.020 0.000 1.638 208 M HN 0.158 nan 8.290 nan 0.000 0.745 209 R N 2.349 122.848 120.500 -0.002 0.000 2.298 209 R HA 0.727 5.067 4.340 -0.000 0.000 0.310 209 R C -2.235 174.062 176.300 -0.005 0.000 1.068 209 R CA -1.430 54.671 56.100 0.002 0.000 0.957 209 R CB -0.151 30.152 30.300 0.005 0.000 1.003 209 R HN 0.410 nan 8.270 nan 0.000 0.454 210 P HA 0.103 nan 4.420 nan 0.000 0.272 210 P C -0.334 176.963 177.300 -0.006 0.000 1.223 210 P CA -0.527 62.568 63.100 -0.010 0.000 0.784 210 P CB 0.801 32.495 31.700 -0.010 0.000 0.923 211 L N 2.878 124.096 121.223 -0.007 0.000 2.617 211 L HA 0.034 4.374 4.340 -0.000 0.000 0.282 211 L C 1.225 178.094 176.870 -0.002 0.000 1.174 211 L CA 0.512 55.349 54.840 -0.004 0.000 1.016 211 L CB -1.020 41.036 42.059 -0.005 0.000 1.337 211 L HN 0.300 nan 8.230 nan 0.000 0.460 212 K N 2.552 122.952 120.400 0.000 0.000 2.307 212 K HA -0.055 4.265 4.320 -0.000 0.000 0.219 212 K C 0.399 177.000 176.600 0.001 0.000 1.220 212 K CA -0.180 56.107 56.287 0.001 0.000 1.208 212 K CB -0.714 31.788 32.500 0.003 0.000 1.270 212 K HN 0.442 nan 8.250 nan 0.000 0.225 213 D N 1.200 121.600 120.400 0.001 0.000 3.139 213 D HA -0.177 4.463 4.640 -0.000 0.000 0.212 213 D C 0.228 176.527 176.300 -0.001 0.000 1.084 213 D CA 1.043 55.045 54.000 0.003 0.000 0.777 213 D CB 0.455 41.258 40.800 0.004 0.000 1.156 213 D HN 0.457 nan 8.370 nan 0.000 0.537 214 S N 2.761 118.462 115.700 0.002 0.000 2.848 214 S HA 0.004 4.474 4.470 -0.000 0.000 0.163 214 S C 0.401 175.006 174.600 0.009 0.000 0.810 214 S CA -0.212 57.986 58.200 -0.004 0.000 1.607 214 S CB -0.724 62.471 63.200 -0.007 0.000 1.189 214 S HN 0.645 nan 8.310 nan 0.000 0.610 215 N N 0.880 119.591 118.700 0.019 0.000 2.314 215 N HA 0.162 4.902 4.740 -0.000 0.000 0.200 215 N C 0.854 176.394 175.510 0.051 0.000 1.135 215 N CA 0.620 53.687 53.050 0.029 0.000 0.835 215 N CB 0.829 39.328 38.487 0.019 0.000 0.989 215 N HN 0.197 nan 8.380 nan 0.000 0.478 216 V N 0.003 119.958 119.914 0.068 0.000 3.359 216 V HA 0.102 4.222 4.120 -0.000 0.000 0.245 216 V C -1.354 174.876 176.094 0.227 0.000 1.247 216 V CA 0.188 62.566 62.300 0.130 0.000 1.145 216 V CB -0.248 31.648 31.823 0.121 0.000 0.906 216 V HN -0.007 nan 8.190 nan 0.000 0.464 217 P HA -0.069 nan 4.420 nan 0.000 0.225 217 P C 1.177 178.503 177.300 0.044 0.000 1.148 217 P CA 1.063 64.087 63.100 -0.126 0.000 0.779 217 P CB 0.186 31.757 31.700 -0.216 0.000 0.780 218 E N -1.561 118.727 120.200 0.147 0.000 2.028 218 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 218 E C 1.934 178.699 176.600 0.275 0.000 0.988 218 E CA 1.118 57.616 56.400 0.163 0.000 0.799 218 E CB -1.181 28.592 29.700 0.122 0.000 0.755 218 E HN 0.314 nan 8.360 nan 0.000 0.447 219 H N -0.307 118.889 119.070 0.209 0.000 2.437 219 H HA -0.155 4.401 4.556 -0.000 0.000 0.296 219 H C 0.065 175.485 175.328 0.153 0.000 1.121 219 H CA 0.791 56.925 56.048 0.144 0.000 1.255 219 H CB -0.384 29.422 29.762 0.073 0.000 1.366 219 H HN -0.033 nan 8.280 nan 0.000 0.512 220 F N 0.000 119.945 119.950 -0.009 0.000 2.286 220 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 220 F CA 0.000 57.962 58.000 -0.063 0.000 1.383 220 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 220 F HN 0.000 nan 8.300 nan 0.000 0.574