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 1ykb_1_C DATA FIRST_RESID 38 DATA SEQUENCE SHcRLDKSNF QQPYITNRTF MLAKEASLAD NNTDVRLIGE KLFHGVSMSE DATA SEQUENCE RcYLMKQVLN FTLEEVLFPQ SDRFQPYMQE VVPFLARLSN RLSTcHIEGD DATA SEQUENCE DLHIQRNVQK LKDTVKKLGE SGEIKAIGEL DLLFMSLRNA cI 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 38 S HA 0.000 nan 4.470 nan 0.000 0.327 38 S C 0.000 174.322 174.600 -0.463 0.000 1.055 38 S CA 0.000 57.897 58.200 -0.504 0.000 1.107 38 S CB 0.000 63.053 63.200 -0.246 0.000 0.593 39 H N -0.103 118.890 119.070 -0.128 0.000 2.534 39 H HA 0.372 4.928 4.556 -0.000 0.000 0.250 39 H C -0.572 174.707 175.328 -0.082 0.000 1.256 39 H CA -0.782 55.211 56.048 -0.091 0.000 1.000 39 H CB -0.569 29.141 29.762 -0.087 0.000 1.801 39 H HN 0.678 nan 8.280 nan 0.000 0.569 40 c N 2.072 120.661 118.600 -0.019 0.000 2.176 40 c HA 0.550 5.120 4.570 -0.000 0.000 0.329 40 c C 0.778 174.886 174.090 0.030 0.000 1.113 40 c CA -0.788 55.545 56.329 0.005 0.000 1.562 40 c CB -0.507 42.006 42.510 0.005 0.000 2.040 40 c HN 0.476 nan 8.230 nan 0.000 0.460 41 R N 2.669 123.196 120.500 0.045 0.000 3.066 41 R HA 0.156 4.496 4.340 -0.000 0.000 0.201 41 R C -1.149 175.190 176.300 0.065 0.000 1.606 41 R CA -0.200 55.931 56.100 0.051 0.000 1.062 41 R CB 0.403 30.728 30.300 0.042 0.000 1.545 41 R HN 0.699 nan 8.270 nan 0.000 0.543 42 L N 1.173 122.453 121.223 0.095 0.000 2.456 42 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 42 L C 1.106 178.049 176.870 0.121 0.000 1.189 42 L CA 0.293 55.196 54.840 0.105 0.000 0.846 42 L CB 0.378 42.535 42.059 0.163 0.000 1.111 42 L HN 0.295 nan 8.230 nan 0.000 0.475 43 D N 2.312 122.759 120.400 0.078 0.000 2.425 43 D HA -0.024 4.616 4.640 -0.000 0.000 0.247 43 D C 0.753 177.132 176.300 0.132 0.000 1.147 43 D CA -0.173 53.875 54.000 0.080 0.000 0.879 43 D CB 1.067 41.894 40.800 0.047 0.000 1.179 43 D HN 0.469 nan 8.370 nan 0.000 0.456 44 K N 1.309 121.795 120.400 0.143 0.000 2.293 44 K HA -0.186 4.134 4.320 -0.000 0.000 0.204 44 K C 1.987 178.705 176.600 0.197 0.000 1.045 44 K CA 1.455 57.858 56.287 0.194 0.000 0.933 44 K CB -0.074 32.497 32.500 0.118 0.000 0.736 44 K HN 0.427 nan 8.250 nan 0.000 0.463 45 S N 0.827 116.599 115.700 0.120 0.000 2.447 45 S HA -0.093 4.377 4.470 -0.000 0.000 0.233 45 S C 1.658 176.304 174.600 0.075 0.000 1.006 45 S CA 0.752 59.009 58.200 0.095 0.000 0.957 45 S CB -0.206 63.031 63.200 0.062 0.000 0.773 45 S HN 0.240 nan 8.310 nan 0.000 0.507 46 N N 0.993 119.695 118.700 0.004 0.000 2.289 46 N HA 0.007 4.747 4.740 -0.000 0.000 0.184 46 N C -0.123 175.222 175.510 -0.274 0.000 1.016 46 N CA 1.050 53.970 53.050 -0.217 0.000 0.872 46 N CB -0.221 37.962 38.487 -0.506 0.000 0.973 46 N HN 0.567 nan 8.380 nan 0.000 0.433 47 F N -0.013 120.035 119.950 0.164 0.000 2.855 47 F HA 0.333 4.860 4.527 -0.000 0.000 0.317 47 F C 0.745 176.636 175.800 0.151 0.000 1.169 47 F CA -0.246 57.858 58.000 0.172 0.000 1.299 47 F CB 0.520 39.533 39.000 0.021 0.000 0.962 47 F HN -0.236 nan 8.300 nan 0.000 0.506 48 Q N 1.248 121.193 119.800 0.241 0.000 2.217 48 Q HA 0.184 4.524 4.340 -0.000 0.000 0.340 48 Q C -0.204 175.872 176.000 0.127 0.000 0.893 48 Q CA -0.070 55.837 55.803 0.173 0.000 1.142 48 Q CB 0.525 29.346 28.738 0.138 0.000 1.288 48 Q HN 0.511 nan 8.270 nan 0.000 0.426 49 Q N -1.761 118.111 119.800 0.122 0.000 2.656 49 Q HA 0.273 4.613 4.340 -0.000 0.000 0.389 49 Q C -2.383 173.664 176.000 0.078 0.000 0.883 49 Q CA -1.779 54.082 55.803 0.096 0.000 1.056 49 Q CB 0.698 29.497 28.738 0.103 0.000 1.391 49 Q HN -0.043 nan 8.270 nan 0.000 0.399 50 P HA -0.310 nan 4.420 nan 0.000 0.223 50 P C 0.523 177.830 177.300 0.011 0.000 1.153 50 P CA 1.396 64.514 63.100 0.031 0.000 0.832 50 P CB -0.096 31.623 31.700 0.031 0.000 0.762 51 Y N 0.174 120.434 120.300 -0.067 0.000 2.145 51 Y HA -0.195 4.354 4.550 -0.000 0.000 0.286 51 Y C 2.069 177.896 175.900 -0.121 0.000 1.145 51 Y CA 1.185 59.242 58.100 -0.071 0.000 1.148 51 Y CB -1.078 37.354 38.460 -0.047 0.000 0.981 51 Y HN -0.120 nan 8.280 nan 0.000 0.507 52 I N 0.076 120.459 120.570 -0.312 0.000 2.286 52 I HA -0.251 3.918 4.170 -0.000 0.000 0.248 52 I C 2.060 177.858 176.117 -0.532 0.000 1.115 52 I CA 2.266 63.247 61.300 -0.532 0.000 1.392 52 I CB -0.977 36.601 38.000 -0.704 0.000 1.065 52 I HN 0.298 nan 8.210 nan 0.000 0.418 53 T N 1.067 115.398 114.554 -0.373 0.000 2.737 53 T HA -0.131 4.219 4.350 -0.000 0.000 0.265 53 T C 1.866 176.390 174.700 -0.293 0.000 1.038 53 T CA 1.566 63.431 62.100 -0.391 0.000 1.144 53 T CB -0.407 68.367 68.868 -0.157 0.000 0.866 53 T HN 0.365 nan 8.240 nan 0.000 0.434 54 N N 0.895 119.441 118.700 -0.257 0.000 2.104 54 N HA -0.060 4.679 4.740 -0.000 0.000 0.190 54 N C 2.105 177.490 175.510 -0.207 0.000 1.024 54 N CA 0.894 53.819 53.050 -0.207 0.000 0.853 54 N CB -0.115 38.289 38.487 -0.138 0.000 1.008 54 N HN 0.217 nan 8.380 nan 0.000 0.424 55 R N 0.304 120.614 120.500 -0.317 0.000 2.073 55 R HA -0.003 4.337 4.340 -0.000 0.000 0.234 55 R C 2.108 178.253 176.300 -0.260 0.000 1.134 55 R CA 1.052 56.975 56.100 -0.295 0.000 0.952 55 R CB -1.375 28.682 30.300 -0.406 0.000 0.850 55 R HN 0.269 nan 8.270 nan 0.000 0.433 56 T N 1.196 115.572 114.554 -0.296 0.000 2.746 56 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 56 T C 1.634 176.192 174.700 -0.238 0.000 1.039 56 T CA 1.242 63.167 62.100 -0.292 0.000 1.142 56 T CB -0.255 68.308 68.868 -0.508 0.000 0.866 56 T HN 0.061 nan 8.240 nan 0.000 0.444 57 F N 0.853 120.594 119.950 -0.349 0.000 2.206 57 F HA 0.160 4.687 4.527 -0.000 0.000 0.298 57 F C 2.362 177.976 175.800 -0.309 0.000 1.090 57 F CA 0.698 58.534 58.000 -0.272 0.000 1.323 57 F CB -0.551 38.318 39.000 -0.219 0.000 1.028 57 F HN 0.101 nan 8.300 nan 0.000 0.492 58 M N -1.011 118.460 119.600 -0.214 0.000 2.159 58 M HA -0.190 4.290 4.480 -0.000 0.000 0.263 58 M C 2.208 178.105 176.300 -0.672 0.000 1.063 58 M CA 1.217 56.230 55.300 -0.478 0.000 1.110 58 M CB -0.490 31.711 32.600 -0.666 0.000 1.374 58 M HN 0.194 nan 8.290 nan 0.000 0.411 59 L N 0.738 121.629 121.223 -0.553 0.000 2.017 59 L HA -0.093 4.246 4.340 -0.000 0.000 0.208 59 L C 2.535 179.169 176.870 -0.393 0.000 1.073 59 L CA 2.255 56.852 54.840 -0.406 0.000 0.745 59 L CB -1.045 40.891 42.059 -0.206 0.000 0.894 59 L HN 0.208 nan 8.230 nan 0.000 0.432 60 A N -0.763 121.851 122.820 -0.343 0.000 1.908 60 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 60 A C 2.382 179.794 177.584 -0.287 0.000 1.181 60 A CA 2.074 53.917 52.037 -0.322 0.000 0.627 60 A CB -0.547 18.236 19.000 -0.361 0.000 0.818 60 A HN 0.512 nan 8.150 nan 0.000 0.445 61 K N -0.902 119.343 120.400 -0.257 0.000 2.057 61 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 61 K C 2.178 178.669 176.600 -0.182 0.000 1.049 61 K CA 1.535 57.712 56.287 -0.183 0.000 0.931 61 K CB -0.096 32.317 32.500 -0.144 0.000 0.714 61 K HN 0.492 nan 8.250 nan 0.000 0.440 62 E N 0.959 121.015 120.200 -0.240 0.000 2.031 62 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 62 E C 1.730 178.174 176.600 -0.260 0.000 0.994 62 E CA 1.731 58.037 56.400 -0.157 0.000 0.800 62 E CB -0.249 29.409 29.700 -0.071 0.000 0.752 62 E HN 0.273 nan 8.360 nan 0.000 0.447 63 A N -0.217 122.237 122.820 -0.610 0.000 1.972 63 A HA -0.140 4.179 4.320 -0.000 0.000 0.219 63 A C 2.429 179.877 177.584 -0.226 0.000 1.169 63 A CA 1.781 53.418 52.037 -0.666 0.000 0.635 63 A CB -0.710 17.803 19.000 -0.810 0.000 0.810 63 A HN 0.274 nan 8.150 nan 0.000 0.446 64 S N -0.417 115.171 115.700 -0.188 0.000 2.419 64 S HA -0.043 4.427 4.470 -0.000 0.000 0.233 64 S C 1.717 176.288 174.600 -0.048 0.000 1.016 64 S CA 1.032 59.171 58.200 -0.101 0.000 0.974 64 S CB -0.396 62.744 63.200 -0.100 0.000 0.786 64 S HN 0.551 nan 8.310 nan 0.000 0.492 65 L N 0.572 121.774 121.223 -0.035 0.000 2.131 65 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 65 L C 2.310 179.200 176.870 0.033 0.000 1.092 65 L CA 1.167 56.011 54.840 0.007 0.000 0.759 65 L CB -0.410 41.666 42.059 0.028 0.000 0.903 65 L HN 0.305 nan 8.230 nan 0.000 0.435 66 A N -1.693 121.162 122.820 0.058 0.000 2.275 66 A HA -0.042 4.278 4.320 -0.000 0.000 0.212 66 A C 0.529 178.149 177.584 0.060 0.000 1.201 66 A CA -0.032 52.057 52.037 0.086 0.000 0.843 66 A CB -0.286 18.819 19.000 0.175 0.000 0.873 66 A HN 0.188 nan 8.150 nan 0.000 0.492 67 D N 0.370 120.788 120.400 0.029 0.000 2.483 67 D HA 0.073 4.713 4.640 -0.000 0.000 0.220 67 D C 0.983 177.293 176.300 0.017 0.000 1.173 67 D CA -0.202 53.809 54.000 0.019 0.000 0.964 67 D CB -0.063 40.736 40.800 -0.002 0.000 1.046 67 D HN 0.157 nan 8.370 nan 0.000 0.517 68 N N 2.905 121.619 118.700 0.023 0.000 2.069 68 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 68 N C 0.373 175.891 175.510 0.014 0.000 1.031 68 N CA 0.597 53.658 53.050 0.018 0.000 0.852 68 N CB -0.210 38.289 38.487 0.020 0.000 1.018 68 N HN 0.428 nan 8.380 nan 0.000 0.423 69 N N 0.288 118.997 118.700 0.015 0.000 2.411 69 N HA -0.072 4.668 4.740 -0.000 0.000 0.261 69 N C 0.690 176.205 175.510 0.007 0.000 1.248 69 N CA 0.796 53.853 53.050 0.012 0.000 0.885 69 N CB 0.718 39.214 38.487 0.014 0.000 1.062 69 N HN 0.398 nan 8.380 nan 0.000 0.471 70 T N -0.815 113.743 114.554 0.006 0.000 2.987 70 T HA 0.098 4.448 4.350 -0.000 0.000 0.248 70 T C 0.977 175.679 174.700 0.003 0.000 0.997 70 T CA -0.128 61.974 62.100 0.003 0.000 1.013 70 T CB 0.214 69.084 68.868 0.004 0.000 1.077 70 T HN 0.243 nan 8.240 nan 0.000 0.483 71 D N 2.531 122.933 120.400 0.004 0.000 2.097 71 D HA -0.007 4.633 4.640 -0.000 0.000 0.195 71 D C 1.240 177.542 176.300 0.003 0.000 0.989 71 D CA 1.255 55.257 54.000 0.004 0.000 0.827 71 D CB -0.408 40.395 40.800 0.006 0.000 0.966 71 D HN 0.518 nan 8.370 nan 0.000 0.456 72 V N -0.295 119.621 119.914 0.004 0.000 2.649 72 V HA 0.512 4.631 4.120 -0.000 0.000 0.292 72 V C 0.136 176.229 176.094 -0.001 0.000 1.055 72 V CA -0.595 61.706 62.300 0.002 0.000 1.023 72 V CB 1.484 33.310 31.823 0.004 0.000 0.992 72 V HN -0.079 nan 8.190 nan 0.000 0.480 73 R N 3.317 123.814 120.500 -0.005 0.000 2.750 73 R HA 0.635 4.975 4.340 -0.000 0.000 0.281 73 R C 0.240 176.532 176.300 -0.015 0.000 0.972 73 R CA -0.806 55.289 56.100 -0.009 0.000 0.912 73 R CB 2.088 32.383 30.300 -0.008 0.000 1.187 73 R HN 0.806 nan 8.270 nan 0.000 0.464 74 L N 0.970 122.183 121.223 -0.015 0.000 2.276 74 L HA 0.378 4.718 4.340 -0.000 0.000 0.194 74 L C 0.769 177.616 176.870 -0.039 0.000 1.099 74 L CA 0.571 55.396 54.840 -0.025 0.000 0.800 74 L CB 0.099 42.152 42.059 -0.009 0.000 0.994 74 L HN 0.370 nan 8.230 nan 0.000 0.475 75 I N 0.345 120.901 120.570 -0.023 0.000 2.395 75 I HA 0.468 4.638 4.170 -0.000 0.000 0.289 75 I C 0.373 176.506 176.117 0.026 0.000 1.023 75 I CA -0.049 61.244 61.300 -0.011 0.000 1.350 75 I CB 0.998 39.007 38.000 0.014 0.000 1.409 75 I HN 0.234 nan 8.210 nan 0.000 0.507 76 G N 4.451 113.291 108.800 0.067 0.000 2.317 76 G HA2 -0.019 3.940 3.960 -0.000 0.000 0.293 76 G HA3 -0.019 3.940 3.960 -0.000 0.000 0.293 76 G C 0.225 175.216 174.900 0.150 0.000 1.287 76 G CA -0.283 44.877 45.100 0.100 0.000 0.850 76 G HN 0.517 nan 8.290 nan 0.000 0.515 77 E N 0.453 120.702 120.200 0.082 0.000 2.086 77 E HA -0.261 4.088 4.350 -0.000 0.000 0.205 77 E C 2.014 178.522 176.600 -0.153 0.000 1.027 77 E CA 2.164 58.587 56.400 0.039 0.000 0.830 77 E CB -0.331 29.363 29.700 -0.010 0.000 0.751 77 E HN 0.558 nan 8.360 nan 0.000 0.456 78 K N 0.050 120.259 120.400 -0.319 0.000 2.113 78 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 78 K C 2.369 178.711 176.600 -0.430 0.000 1.047 78 K CA 1.271 57.177 56.287 -0.635 0.000 0.928 78 K CB -0.361 31.969 32.500 -0.283 0.000 0.716 78 K HN 0.137 nan 8.250 nan 0.000 0.446 79 L N 0.368 121.416 121.223 -0.293 0.000 2.187 79 L HA -0.142 4.197 4.340 -0.000 0.000 0.213 79 L C 1.479 178.030 176.870 -0.532 0.000 1.100 79 L CA 1.678 56.264 54.840 -0.423 0.000 0.765 79 L CB -0.250 41.462 42.059 -0.579 0.000 0.904 79 L HN 0.052 nan 8.230 nan 0.000 0.437 80 F N -2.171 117.688 119.950 -0.152 0.000 2.727 80 F HA 0.157 4.684 4.527 -0.000 0.000 0.302 80 F C 1.057 176.818 175.800 -0.066 0.000 1.097 80 F CA -0.487 57.455 58.000 -0.097 0.000 1.330 80 F CB -0.750 38.204 39.000 -0.076 0.000 1.084 80 F HN 0.008 nan 8.300 nan 0.000 0.578 81 H N 0.249 119.320 119.070 0.001 0.000 3.140 81 H HA 0.170 4.726 4.556 -0.000 0.000 0.316 81 H C 1.445 176.574 175.328 -0.331 0.000 0.986 81 H CA 0.450 56.445 56.048 -0.089 0.000 1.397 81 H CB 0.261 29.987 29.762 -0.059 0.000 1.377 81 H HN 0.452 nan 8.280 nan 0.000 0.585 82 G N 2.723 111.400 108.800 -0.205 0.000 2.203 82 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.263 82 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.263 82 G C -0.109 174.617 174.900 -0.290 0.000 1.012 82 G CA 0.434 45.245 45.100 -0.482 0.000 0.749 82 G HN 0.504 nan 8.290 nan 0.000 0.512 83 V N 1.026 120.883 119.914 -0.094 0.000 2.495 83 V HA 0.704 4.824 4.120 -0.000 0.000 0.298 83 V C 0.796 176.921 176.094 0.051 0.000 1.031 83 V CA -0.246 62.056 62.300 0.003 0.000 0.871 83 V CB 1.761 33.612 31.823 0.046 0.000 0.988 83 V HN 0.849 nan 8.190 nan 0.000 0.432 84 S N 5.490 121.218 115.700 0.046 0.000 2.632 84 S HA 0.348 4.818 4.470 -0.000 0.000 0.267 84 S C 1.214 175.842 174.600 0.047 0.000 1.276 84 S CA -0.657 57.566 58.200 0.039 0.000 0.998 84 S CB 0.918 64.135 63.200 0.028 0.000 0.953 84 S HN 0.513 nan 8.310 nan 0.000 0.547 85 M N 1.983 121.598 119.600 0.026 0.000 2.106 85 M HA -0.117 4.363 4.480 -0.000 0.000 0.259 85 M C 2.535 178.852 176.300 0.028 0.000 1.068 85 M CA 2.250 57.560 55.300 0.017 0.000 1.100 85 M CB -2.199 30.398 32.600 -0.005 0.000 1.351 85 M HN 0.995 nan 8.290 nan 0.000 0.404 86 S N -0.245 115.468 115.700 0.022 0.000 2.419 86 S HA -0.135 4.335 4.470 -0.000 0.000 0.233 86 S C 1.559 176.182 174.600 0.037 0.000 1.016 86 S CA 1.199 59.411 58.200 0.020 0.000 0.974 86 S CB -0.533 62.671 63.200 0.007 0.000 0.786 86 S HN 0.605 nan 8.310 nan 0.000 0.492 87 E N 0.844 121.077 120.200 0.055 0.000 2.385 87 E HA 0.119 4.469 4.350 -0.000 0.000 0.194 87 E C 2.230 178.912 176.600 0.136 0.000 1.013 87 E CA -0.091 56.363 56.400 0.090 0.000 0.866 87 E CB -0.057 29.693 29.700 0.083 0.000 0.832 87 E HN 0.500 nan 8.360 nan 0.000 0.500 88 R N 0.535 121.109 120.500 0.123 0.000 2.103 88 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 88 R C 2.528 178.902 176.300 0.123 0.000 1.142 88 R CA 1.499 57.694 56.100 0.158 0.000 0.960 88 R CB -0.732 29.679 30.300 0.184 0.000 0.858 88 R HN 0.264 nan 8.270 nan 0.000 0.439 89 c N 0.065 118.724 118.600 0.099 0.000 2.429 89 c HA -0.163 4.407 4.570 -0.000 0.000 0.277 89 c C 2.512 176.652 174.090 0.084 0.000 1.262 89 c CA 0.590 56.966 56.329 0.078 0.000 1.733 89 c CB -1.064 41.485 42.510 0.065 0.000 2.010 89 c HN 0.543 nan 8.230 nan 0.000 0.483 90 Y N 1.190 121.492 120.300 0.004 0.000 2.145 90 Y HA -0.103 4.447 4.550 -0.000 0.000 0.286 90 Y C 2.193 178.094 175.900 0.002 0.000 1.145 90 Y CA 2.116 60.216 58.100 0.000 0.000 1.148 90 Y CB -0.805 37.654 38.460 -0.003 0.000 0.981 90 Y HN 0.344 nan 8.280 nan 0.000 0.507 91 L N -0.215 121.008 121.223 -0.000 0.000 2.013 91 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 91 L C 2.045 178.825 176.870 -0.149 0.000 1.073 91 L CA 2.124 56.904 54.840 -0.100 0.000 0.753 91 L CB -0.766 41.261 42.059 -0.054 0.000 0.890 91 L HN 0.239 nan 8.230 nan 0.000 0.432 92 M N -0.385 119.171 119.600 -0.073 0.000 2.213 92 M HA -0.188 4.292 4.480 -0.000 0.000 0.263 92 M C 2.223 178.486 176.300 -0.062 0.000 1.062 92 M CA 1.496 56.768 55.300 -0.047 0.000 1.105 92 M CB -1.315 31.298 32.600 0.021 0.000 1.385 92 M HN 0.396 nan 8.290 nan 0.000 0.417 93 K N 0.011 120.347 120.400 -0.107 0.000 2.057 93 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 93 K C 1.914 178.426 176.600 -0.146 0.000 1.049 93 K CA 1.186 57.402 56.287 -0.119 0.000 0.931 93 K CB 0.148 32.546 32.500 -0.170 0.000 0.714 93 K HN 0.268 nan 8.250 nan 0.000 0.440 94 Q N 0.477 120.130 119.800 -0.246 0.000 2.050 94 Q HA -0.117 4.222 4.340 -0.000 0.000 0.202 94 Q C 2.332 178.299 176.000 -0.055 0.000 0.980 94 Q CA 1.305 56.999 55.803 -0.182 0.000 0.840 94 Q CB -0.583 28.009 28.738 -0.244 0.000 0.898 94 Q HN 0.195 nan 8.270 nan 0.000 0.424 95 V N 1.476 121.353 119.914 -0.061 0.000 2.343 95 V HA -0.239 3.880 4.120 -0.000 0.000 0.247 95 V C 2.375 178.523 176.094 0.089 0.000 1.051 95 V CA 1.569 63.878 62.300 0.014 0.000 1.036 95 V CB -0.712 31.089 31.823 -0.038 0.000 0.654 95 V HN 0.230 nan 8.190 nan 0.000 0.451 96 L N 0.894 122.144 121.223 0.044 0.000 2.046 96 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 96 L C 2.265 179.167 176.870 0.053 0.000 1.077 96 L CA 2.130 57.003 54.840 0.056 0.000 0.747 96 L CB -1.076 41.005 42.059 0.038 0.000 0.896 96 L HN 0.374 nan 8.230 nan 0.000 0.432 97 N N -0.548 118.177 118.700 0.041 0.000 2.084 97 N HA -0.287 4.453 4.740 -0.000 0.000 0.190 97 N C 2.059 177.608 175.510 0.063 0.000 1.030 97 N CA 1.923 54.995 53.050 0.036 0.000 0.849 97 N CB -0.385 38.115 38.487 0.022 0.000 1.012 97 N HN 0.478 nan 8.380 nan 0.000 0.423 98 F N 1.832 121.766 119.950 -0.028 0.000 2.102 98 F HA -0.109 4.418 4.527 0.000 0.000 0.298 98 F C 2.364 178.167 175.800 0.005 0.000 1.105 98 F CA 1.670 59.661 58.000 -0.016 0.000 1.239 98 F CB -0.850 38.134 39.000 -0.026 0.000 0.991 98 F HN -0.028 nan 8.300 nan 0.000 0.474 99 T N 1.522 116.089 114.554 0.022 0.000 2.788 99 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 99 T C 2.142 176.791 174.700 -0.085 0.000 1.044 99 T CA 1.722 63.789 62.100 -0.055 0.000 1.139 99 T CB -0.482 68.427 68.868 0.068 0.000 0.867 99 T HN 0.238 nan 8.240 nan 0.000 0.454 100 L N 0.536 121.735 121.223 -0.040 0.000 1.988 100 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 100 L C 2.964 179.816 176.870 -0.031 0.000 1.071 100 L CA 1.246 56.080 54.840 -0.009 0.000 0.744 100 L CB -0.396 41.667 42.059 0.007 0.000 0.893 100 L HN 0.188 nan 8.230 nan 0.000 0.433 101 E N 0.011 120.153 120.200 -0.097 0.000 2.047 101 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 101 E C 1.745 178.240 176.600 -0.175 0.000 0.987 101 E CA 1.108 57.423 56.400 -0.142 0.000 0.799 101 E CB -0.070 29.544 29.700 -0.143 0.000 0.752 101 E HN 0.509 nan 8.360 nan 0.000 0.449 102 E N 0.145 120.134 120.200 -0.352 0.000 2.474 102 E HA 0.064 4.414 4.350 -0.000 0.000 0.195 102 E C 1.576 178.021 176.600 -0.258 0.000 1.039 102 E CA 0.104 56.281 56.400 -0.372 0.000 0.881 102 E CB 1.136 30.388 29.700 -0.747 0.000 0.970 102 E HN 0.064 nan 8.360 nan 0.000 0.486 103 V N -0.118 119.683 119.914 -0.188 0.000 3.102 103 V HA 0.014 4.134 4.120 -0.000 0.000 0.225 103 V C 1.929 178.034 176.094 0.019 0.000 1.301 103 V CA 0.132 62.388 62.300 -0.073 0.000 1.308 103 V CB 0.028 31.802 31.823 -0.081 0.000 1.129 103 V HN 0.077 nan 8.190 nan 0.000 0.502 104 L N -0.212 121.032 121.223 0.035 0.000 2.291 104 L HA -0.061 4.279 4.340 -0.000 0.000 0.214 104 L C 2.267 179.190 176.870 0.088 0.000 1.120 104 L CA 1.596 56.478 54.840 0.069 0.000 0.799 104 L CB -0.464 41.638 42.059 0.072 0.000 0.925 104 L HN 0.464 nan 8.230 nan 0.000 0.446 105 F N 2.447 122.378 119.950 -0.031 0.000 2.128 105 F HA -0.017 4.509 4.527 -0.000 0.000 0.295 105 F C -0.372 175.416 175.800 -0.021 0.000 1.100 105 F CA 0.732 58.717 58.000 -0.026 0.000 1.260 105 F CB -1.293 37.682 39.000 -0.042 0.000 1.009 105 F HN -0.003 nan 8.300 nan 0.000 0.476 106 P HA -0.101 nan 4.420 nan 0.000 0.227 106 P C 0.682 177.854 177.300 -0.214 0.000 1.161 106 P CA 1.186 64.104 63.100 -0.303 0.000 0.788 106 P CB -0.027 31.657 31.700 -0.027 0.000 0.822 107 Q N -0.014 119.718 119.800 -0.112 0.000 2.319 107 Q HA 0.073 4.413 4.340 -0.000 0.000 0.202 107 Q C 1.934 177.893 176.000 -0.068 0.000 0.896 107 Q CA 0.463 56.226 55.803 -0.067 0.000 0.942 107 Q CB -0.148 28.627 28.738 0.061 0.000 1.083 107 Q HN 0.342 nan 8.270 nan 0.000 0.510 108 S N 1.097 116.732 115.700 -0.107 0.000 2.461 108 S HA -0.225 4.245 4.470 -0.000 0.000 0.246 108 S C 1.279 175.834 174.600 -0.075 0.000 1.007 108 S CA 1.842 59.998 58.200 -0.073 0.000 0.976 108 S CB -0.285 62.843 63.200 -0.119 0.000 0.763 108 S HN 0.551 nan 8.310 nan 0.000 0.508 109 D N 0.187 120.516 120.400 -0.118 0.000 2.327 109 D HA 0.115 4.755 4.640 -0.000 0.000 0.205 109 D C 1.005 177.223 176.300 -0.137 0.000 0.989 109 D CA -0.222 53.708 54.000 -0.115 0.000 0.873 109 D CB -0.025 40.697 40.800 -0.131 0.000 0.955 109 D HN 0.384 nan 8.370 nan 0.000 0.515 110 R N -0.912 119.469 120.500 -0.198 0.000 2.549 110 R HA 0.347 4.687 4.340 -0.000 0.000 0.267 110 R C -0.637 175.513 176.300 -0.250 0.000 1.045 110 R CA -0.587 55.281 56.100 -0.387 0.000 1.115 110 R CB -0.078 29.788 30.300 -0.724 0.000 1.121 110 R HN 0.034 nan 8.270 nan 0.000 0.543 111 F N -0.439 119.521 119.950 0.017 0.000 3.080 111 F HA -0.224 4.303 4.527 0.000 0.000 0.292 111 F C -0.395 175.426 175.800 0.035 0.000 0.891 111 F CA 0.552 58.595 58.000 0.072 0.000 1.086 111 F CB -2.030 37.034 39.000 0.106 0.000 1.095 111 F HN 0.458 nan 8.300 nan 0.000 0.633 112 Q N 1.572 121.397 119.800 0.042 0.000 2.306 112 Q HA 0.331 4.671 4.340 -0.000 0.000 0.241 112 Q C -0.728 175.097 176.000 -0.292 0.000 0.948 112 Q CA -1.355 54.403 55.803 -0.075 0.000 0.886 112 Q CB 0.377 29.070 28.738 -0.076 0.000 1.227 112 Q HN 0.117 nan 8.270 nan 0.000 0.457 113 P HA 0.015 nan 4.420 nan 0.000 0.261 113 P C 0.247 177.470 177.300 -0.127 0.000 1.268 113 P CA 0.419 63.385 63.100 -0.223 0.000 0.833 113 P CB 0.284 31.871 31.700 -0.189 0.000 1.231 114 Y N 0.359 120.681 120.300 0.038 0.000 2.081 114 Y HA -0.206 4.344 4.550 0.000 0.000 0.280 114 Y C 2.762 178.671 175.900 0.015 0.000 1.163 114 Y CA 1.359 59.463 58.100 0.007 0.000 1.135 114 Y CB -1.684 36.776 38.460 0.000 0.000 0.970 114 Y HN -0.104 nan 8.280 nan 0.000 0.498 115 M N 0.094 119.829 119.600 0.225 0.000 2.088 115 M HA -0.289 4.191 4.480 -0.000 0.000 0.256 115 M C 2.160 178.522 176.300 0.103 0.000 1.071 115 M CA 1.857 57.251 55.300 0.156 0.000 1.097 115 M CB -0.600 32.096 32.600 0.161 0.000 1.315 115 M HN 0.204 nan 8.290 nan 0.000 0.406 116 Q N -0.137 119.708 119.800 0.076 0.000 2.291 116 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 116 Q C 1.765 177.811 176.000 0.076 0.000 0.976 116 Q CA 1.690 57.530 55.803 0.062 0.000 0.875 116 Q CB -0.105 28.656 28.738 0.038 0.000 0.927 116 Q HN 0.716 nan 8.270 nan 0.000 0.450 117 E N -1.153 119.093 120.200 0.077 0.000 2.190 117 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 117 E C 1.956 178.591 176.600 0.058 0.000 0.978 117 E CA 0.573 57.014 56.400 0.068 0.000 0.839 117 E CB 0.454 30.173 29.700 0.032 0.000 0.787 117 E HN 0.077 nan 8.360 nan 0.000 0.473 118 V N 0.693 120.642 119.914 0.059 0.000 2.599 118 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 118 V C 2.231 178.431 176.094 0.177 0.000 1.046 118 V CA 0.730 63.079 62.300 0.082 0.000 1.065 118 V CB 0.024 31.864 31.823 0.027 0.000 0.703 118 V HN 0.083 nan 8.190 nan 0.000 0.464 119 V N 0.667 120.662 119.914 0.135 0.000 2.233 119 V HA -0.165 3.954 4.120 -0.000 0.000 0.247 119 V C 0.186 176.358 176.094 0.131 0.000 1.050 119 V CA 2.621 64.998 62.300 0.128 0.000 1.010 119 V CB -1.901 29.982 31.823 0.099 0.000 0.637 119 V HN 0.488 nan 8.190 nan 0.000 0.444 120 P HA -0.222 nan 4.420 nan 0.000 0.216 120 P C 1.747 179.114 177.300 0.111 0.000 1.153 120 P CA 1.664 64.828 63.100 0.105 0.000 0.858 120 P CB -0.168 31.597 31.700 0.109 0.000 0.789 121 F N 0.142 120.120 119.950 0.047 0.000 2.095 121 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 121 F C 1.908 177.737 175.800 0.048 0.000 1.104 121 F CA 1.545 59.573 58.000 0.047 0.000 1.232 121 F CB -0.934 38.104 39.000 0.063 0.000 0.987 121 F HN -0.246 nan 8.300 nan 0.000 0.475 122 L N -0.086 121.170 121.223 0.055 0.000 2.141 122 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 122 L C 2.791 179.607 176.870 -0.091 0.000 1.094 122 L CA 0.944 55.769 54.840 -0.026 0.000 0.763 122 L CB -1.134 41.018 42.059 0.156 0.000 0.908 122 L HN 0.295 nan 8.230 nan 0.000 0.437 123 A N 0.248 123.042 122.820 -0.043 0.000 1.877 123 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 123 A C 2.396 179.926 177.584 -0.089 0.000 1.186 123 A CA 1.308 53.322 52.037 -0.039 0.000 0.620 123 A CB -0.417 18.584 19.000 0.001 0.000 0.822 123 A HN 0.301 nan 8.150 nan 0.000 0.443 124 R N -1.215 119.203 120.500 -0.137 0.000 2.096 124 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 124 R C 2.064 178.236 176.300 -0.213 0.000 1.127 124 R CA 1.388 57.393 56.100 -0.158 0.000 0.968 124 R CB -0.613 29.580 30.300 -0.178 0.000 0.861 124 R HN 0.462 nan 8.270 nan 0.000 0.440 125 L N 0.657 121.677 121.223 -0.337 0.000 2.046 125 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 125 L C 2.395 179.174 176.870 -0.151 0.000 1.077 125 L CA 1.698 56.350 54.840 -0.314 0.000 0.747 125 L CB -0.686 41.127 42.059 -0.412 0.000 0.896 125 L HN 0.016 nan 8.230 nan 0.000 0.432 126 S N -0.538 115.098 115.700 -0.107 0.000 2.353 126 S HA -0.262 4.208 4.470 -0.000 0.000 0.222 126 S C 1.938 176.515 174.600 -0.038 0.000 1.035 126 S CA 1.682 59.852 58.200 -0.050 0.000 1.025 126 S CB -0.477 62.705 63.200 -0.030 0.000 0.902 126 S HN 0.683 nan 8.310 nan 0.000 0.440 127 N N 1.314 119.986 118.700 -0.046 0.000 2.036 127 N HA -0.185 4.555 4.740 -0.000 0.000 0.195 127 N C 1.801 177.296 175.510 -0.024 0.000 1.037 127 N CA 1.872 54.905 53.050 -0.028 0.000 0.855 127 N CB -0.432 38.034 38.487 -0.035 0.000 1.033 127 N HN 0.273 nan 8.380 nan 0.000 0.423 128 R N 0.211 120.680 120.500 -0.053 0.000 2.159 128 R HA 0.051 4.390 4.340 -0.000 0.000 0.237 128 R C 1.541 177.830 176.300 -0.018 0.000 1.131 128 R CA 1.220 57.293 56.100 -0.045 0.000 0.982 128 R CB -0.503 29.745 30.300 -0.087 0.000 0.868 128 R HN 0.442 nan 8.270 nan 0.000 0.453 129 L N 0.384 121.598 121.223 -0.015 0.000 2.592 129 L HA 0.105 4.444 4.340 -0.000 0.000 0.227 129 L C 1.784 178.673 176.870 0.032 0.000 1.127 129 L CA 0.580 55.423 54.840 0.006 0.000 0.884 129 L CB -0.066 41.994 42.059 0.001 0.000 1.065 129 L HN 0.274 nan 8.230 nan 0.000 0.457 130 S N -1.217 114.511 115.700 0.046 0.000 2.419 130 S HA -0.196 4.274 4.470 -0.000 0.000 0.235 130 S C 1.735 176.446 174.600 0.186 0.000 1.019 130 S CA 1.545 59.804 58.200 0.098 0.000 0.982 130 S CB -0.966 62.279 63.200 0.076 0.000 0.789 130 S HN 0.541 nan 8.310 nan 0.000 0.490 131 T N -1.429 113.199 114.554 0.124 0.000 3.393 131 T HA 0.352 4.702 4.350 -0.000 0.000 0.248 131 T C 0.121 174.704 174.700 -0.195 0.000 0.992 131 T CA -0.384 61.803 62.100 0.144 0.000 0.929 131 T CB -1.242 67.696 68.868 0.117 0.000 1.065 131 T HN 0.482 nan 8.240 nan 0.000 0.597 132 c N 3.339 121.722 118.600 -0.362 0.000 2.364 132 c HA 0.762 5.332 4.570 -0.000 0.000 0.324 132 c C -0.825 173.039 174.090 -0.377 0.000 1.234 132 c CA -0.592 55.468 56.329 -0.448 0.000 1.417 132 c CB -0.008 42.462 42.510 -0.066 0.000 2.101 132 c HN 0.763 nan 8.230 nan 0.000 0.466 133 H N 4.878 123.946 119.070 -0.003 0.000 2.977 133 H HA 0.662 5.217 4.556 -0.000 0.000 0.350 133 H C -0.590 174.527 175.328 -0.352 0.000 1.238 133 H CA -0.663 55.315 56.048 -0.117 0.000 1.124 133 H CB 1.443 31.148 29.762 -0.095 0.000 1.866 133 H HN 0.832 nan 8.280 nan 0.000 0.550 134 I N -1.391 118.898 120.570 -0.469 0.000 2.846 134 I HA 0.370 4.540 4.170 -0.000 0.000 0.307 134 I C 1.081 177.063 176.117 -0.225 0.000 1.053 134 I CA -0.972 60.099 61.300 -0.382 0.000 1.050 134 I CB 2.609 40.300 38.000 -0.515 0.000 1.239 134 I HN 0.563 nan 8.210 nan 0.000 0.439 135 E N 3.646 123.758 120.200 -0.147 0.000 2.045 135 E HA 0.116 4.466 4.350 -0.000 0.000 0.190 135 E C 1.193 177.746 176.600 -0.079 0.000 0.968 135 E CA 0.609 56.954 56.400 -0.092 0.000 0.813 135 E CB -1.022 28.641 29.700 -0.061 0.000 0.780 135 E HN 0.821 nan 8.360 nan 0.000 0.455 136 G N 1.503 110.261 108.800 -0.070 0.000 2.504 136 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.291 136 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.291 136 G C -0.618 174.255 174.900 -0.045 0.000 1.345 136 G CA 0.312 45.385 45.100 -0.046 0.000 1.090 136 G HN 0.358 nan 8.290 nan 0.000 0.591 137 D N -1.110 119.278 120.400 -0.020 0.000 2.312 137 D HA 0.186 4.826 4.640 -0.000 0.000 0.252 137 D C 0.525 176.832 176.300 0.012 0.000 1.150 137 D CA -0.373 53.623 54.000 -0.007 0.000 0.870 137 D CB 0.895 41.695 40.800 -0.001 0.000 1.153 137 D HN 0.286 nan 8.370 nan 0.000 0.457 138 D N 3.727 124.140 120.400 0.021 0.000 2.491 138 D HA -0.035 4.605 4.640 -0.000 0.000 0.228 138 D C 1.377 177.733 176.300 0.093 0.000 1.183 138 D CA -0.331 53.714 54.000 0.074 0.000 0.827 138 D CB -0.191 40.675 40.800 0.110 0.000 0.989 138 D HN 0.413 nan 8.370 nan 0.000 0.494 139 L N -0.110 121.151 121.223 0.064 0.000 2.109 139 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 139 L C 2.302 179.221 176.870 0.081 0.000 1.086 139 L CA 1.422 56.289 54.840 0.044 0.000 0.760 139 L CB -0.309 41.748 42.059 -0.004 0.000 0.910 139 L HN 0.152 nan 8.230 nan 0.000 0.437 140 H N -0.888 118.196 119.070 0.023 0.000 2.326 140 H HA -0.138 4.418 4.556 -0.000 0.000 0.301 140 H C 2.282 177.625 175.328 0.024 0.000 1.081 140 H CA 1.866 57.929 56.048 0.025 0.000 1.334 140 H CB 0.122 29.904 29.762 0.033 0.000 1.385 140 H HN 0.311 nan 8.280 nan 0.000 0.504 141 I N 0.494 121.172 120.570 0.180 0.000 2.179 141 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 141 I C 2.217 178.365 176.117 0.051 0.000 1.088 141 I CA 1.031 62.387 61.300 0.094 0.000 1.357 141 I CB -0.227 37.865 38.000 0.153 0.000 1.051 141 I HN 0.397 nan 8.210 nan 0.000 0.409 142 Q N 0.240 120.082 119.800 0.069 0.000 2.224 142 Q HA -0.186 4.154 4.340 -0.000 0.000 0.203 142 Q C 2.162 178.162 176.000 0.001 0.000 0.970 142 Q CA 1.169 56.986 55.803 0.024 0.000 0.865 142 Q CB -0.412 28.349 28.738 0.037 0.000 0.922 142 Q HN 0.500 nan 8.270 nan 0.000 0.445 143 R N 0.495 121.014 120.500 0.032 0.000 2.090 143 R HA -0.073 4.267 4.340 -0.000 0.000 0.228 143 R C 1.518 177.820 176.300 0.003 0.000 1.110 143 R CA 1.060 57.175 56.100 0.024 0.000 0.973 143 R CB 0.164 30.500 30.300 0.059 0.000 0.869 143 R HN 0.160 nan 8.270 nan 0.000 0.440 144 N N 0.228 118.932 118.700 0.006 0.000 2.106 144 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 144 N C 1.769 177.211 175.510 -0.113 0.000 1.029 144 N CA 1.421 54.440 53.050 -0.051 0.000 0.848 144 N CB -0.340 38.096 38.487 -0.086 0.000 1.007 144 N HN 0.039 nan 8.380 nan 0.000 0.423 145 V N 1.164 121.004 119.914 -0.124 0.000 2.490 145 V HA -0.201 3.919 4.120 -0.000 0.000 0.250 145 V C 2.444 178.407 176.094 -0.219 0.000 1.061 145 V CA 1.412 63.603 62.300 -0.182 0.000 1.064 145 V CB -0.589 31.135 31.823 -0.165 0.000 0.670 145 V HN 0.258 nan 8.190 nan 0.000 0.461 146 Q N 0.953 120.662 119.800 -0.152 0.000 2.124 146 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 146 Q C 2.096 178.012 176.000 -0.140 0.000 0.977 146 Q CA 1.985 57.701 55.803 -0.145 0.000 0.850 146 Q CB -0.345 28.346 28.738 -0.079 0.000 0.901 146 Q HN 0.525 nan 8.270 nan 0.000 0.429 147 K N -0.183 120.151 120.400 -0.109 0.000 2.097 147 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 147 K C 1.902 178.434 176.600 -0.113 0.000 1.050 147 K CA 1.183 57.418 56.287 -0.086 0.000 0.938 147 K CB -0.515 31.950 32.500 -0.058 0.000 0.718 147 K HN 0.378 nan 8.250 nan 0.000 0.442 148 L N 0.423 121.549 121.223 -0.162 0.000 2.027 148 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 148 L C 1.881 178.611 176.870 -0.234 0.000 1.074 148 L CA 1.563 56.299 54.840 -0.172 0.000 0.745 148 L CB -0.217 41.727 42.059 -0.192 0.000 0.898 148 L HN 0.104 nan 8.230 nan 0.000 0.433 149 K N -0.310 119.822 120.400 -0.446 0.000 2.063 149 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 149 K C 1.768 178.263 176.600 -0.176 0.000 1.048 149 K CA 1.665 57.587 56.287 -0.608 0.000 0.928 149 K CB -0.269 31.766 32.500 -0.776 0.000 0.713 149 K HN 0.362 nan 8.250 nan 0.000 0.442 150 D N 0.274 120.596 120.400 -0.130 0.000 2.092 150 D HA -0.123 4.517 4.640 -0.000 0.000 0.193 150 D C 1.914 178.206 176.300 -0.013 0.000 0.994 150 D CA 1.455 55.426 54.000 -0.048 0.000 0.828 150 D CB -0.371 40.401 40.800 -0.045 0.000 0.963 150 D HN 0.141 nan 8.370 nan 0.000 0.450 151 T N 0.568 115.108 114.554 -0.023 0.000 2.684 151 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 151 T C 2.246 176.966 174.700 0.034 0.000 1.036 151 T CA 0.998 63.099 62.100 0.002 0.000 1.148 151 T CB -0.413 68.450 68.868 -0.008 0.000 0.863 151 T HN -0.027 nan 8.240 nan 0.000 0.436 152 V N 1.424 121.375 119.914 0.061 0.000 2.343 152 V HA -0.139 3.981 4.120 -0.000 0.000 0.247 152 V C 2.616 178.785 176.094 0.125 0.000 1.051 152 V CA 1.403 63.779 62.300 0.127 0.000 1.036 152 V CB -0.418 31.567 31.823 0.271 0.000 0.654 152 V HN 0.332 nan 8.190 nan 0.000 0.451 153 K N 0.447 120.922 120.400 0.126 0.000 2.057 153 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 153 K C 2.128 178.767 176.600 0.065 0.000 1.050 153 K CA 1.261 57.612 56.287 0.107 0.000 0.935 153 K CB -0.479 32.084 32.500 0.104 0.000 0.715 153 K HN 0.432 nan 8.250 nan 0.000 0.439 154 K N 1.268 121.696 120.400 0.047 0.000 2.152 154 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 154 K C 1.698 178.318 176.600 0.034 0.000 1.048 154 K CA 1.010 57.317 56.287 0.033 0.000 0.933 154 K CB -0.011 32.503 32.500 0.022 0.000 0.721 154 K HN 0.083 nan 8.250 nan 0.000 0.447 155 L N 0.632 121.879 121.223 0.040 0.000 2.591 155 L HA 0.124 4.464 4.340 -0.000 0.000 0.228 155 L C 1.299 178.193 176.870 0.040 0.000 1.133 155 L CA 0.113 54.975 54.840 0.037 0.000 0.880 155 L CB -0.514 41.567 42.059 0.037 0.000 1.033 155 L HN 0.481 nan 8.230 nan 0.000 0.450 156 G N 1.446 110.273 108.800 0.045 0.000 2.582 156 G HA2 -0.474 3.486 3.960 -0.000 0.000 0.288 156 G HA3 -0.474 3.486 3.960 -0.000 0.000 0.288 156 G C 0.734 175.660 174.900 0.044 0.000 1.247 156 G CA 0.817 45.942 45.100 0.042 0.000 0.972 156 G HN 0.391 nan 8.290 nan 0.000 0.557 157 E N 0.221 120.441 120.200 0.035 0.000 2.147 157 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 157 E C 2.785 179.413 176.600 0.047 0.000 1.005 157 E CA 2.996 59.416 56.400 0.034 0.000 0.810 157 E CB -0.419 29.293 29.700 0.020 0.000 0.736 157 E HN 0.998 nan 8.360 nan 0.000 0.460 158 S N -1.288 114.439 115.700 0.045 0.000 2.481 158 S HA 0.025 4.495 4.470 -0.000 0.000 0.231 158 S C 2.079 176.712 174.600 0.054 0.000 0.996 158 S CA 0.682 58.913 58.200 0.051 0.000 0.942 158 S CB -0.210 63.014 63.200 0.040 0.000 0.768 158 S HN 0.360 nan 8.310 nan 0.000 0.520 159 G N 1.179 110.012 108.800 0.056 0.000 2.421 159 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.217 159 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.217 159 G C 1.364 176.309 174.900 0.075 0.000 1.143 159 G CA 0.526 45.664 45.100 0.064 0.000 0.784 159 G HN 0.636 nan 8.290 nan 0.000 0.541 160 E N 0.069 120.313 120.200 0.073 0.000 2.072 160 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 160 E C 2.481 179.133 176.600 0.086 0.000 0.985 160 E CA 0.446 56.889 56.400 0.073 0.000 0.801 160 E CB -0.033 29.705 29.700 0.064 0.000 0.750 160 E HN 0.260 nan 8.360 nan 0.000 0.452 161 I N 1.699 122.332 120.570 0.104 0.000 2.208 161 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 161 I C 2.415 178.556 176.117 0.039 0.000 1.097 161 I CA 1.478 62.853 61.300 0.125 0.000 1.363 161 I CB -0.948 37.142 38.000 0.150 0.000 1.051 161 I HN 0.098 nan 8.210 nan 0.000 0.413 162 K N 1.273 121.694 120.400 0.035 0.000 2.097 162 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 162 K C 2.195 178.794 176.600 -0.001 0.000 1.049 162 K CA 1.445 57.738 56.287 0.009 0.000 0.933 162 K CB 0.023 32.534 32.500 0.019 0.000 0.717 162 K HN 0.224 nan 8.250 nan 0.000 0.442 163 A N 1.443 124.278 122.820 0.026 0.000 1.902 163 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 163 A C 2.066 179.644 177.584 -0.009 0.000 1.181 163 A CA 1.455 53.511 52.037 0.031 0.000 0.623 163 A CB -0.527 18.518 19.000 0.075 0.000 0.818 163 A HN 0.355 nan 8.150 nan 0.000 0.443 164 I N -0.232 120.322 120.570 -0.027 0.000 2.315 164 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 164 I C 2.530 178.549 176.117 -0.163 0.000 1.117 164 I CA 1.006 62.254 61.300 -0.088 0.000 1.404 164 I CB -0.583 37.352 38.000 -0.110 0.000 1.071 164 I HN 0.391 nan 8.210 nan 0.000 0.419 165 G N 0.226 108.932 108.800 -0.156 0.000 2.586 165 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.215 165 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.215 165 G C 1.186 175.995 174.900 -0.152 0.000 1.128 165 G CA 0.394 45.391 45.100 -0.173 0.000 0.774 165 G HN 0.468 nan 8.290 nan 0.000 0.543 166 E N -0.553 119.577 120.200 -0.117 0.000 2.624 166 E HA 0.267 4.617 4.350 -0.000 0.000 0.210 166 E C 1.706 178.243 176.600 -0.106 0.000 0.997 166 E CA -0.362 55.973 56.400 -0.107 0.000 0.999 166 E CB 0.367 30.034 29.700 -0.055 0.000 1.040 166 E HN 0.297 nan 8.360 nan 0.000 0.469 167 L N 1.704 122.851 121.223 -0.127 0.000 2.191 167 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 167 L C 2.107 178.896 176.870 -0.135 0.000 1.103 167 L CA 1.255 56.045 54.840 -0.084 0.000 0.769 167 L CB -0.358 41.647 42.059 -0.090 0.000 0.908 167 L HN 0.262 nan 8.230 nan 0.000 0.438 168 D N 0.349 120.532 120.400 -0.361 0.000 2.097 168 D HA -0.230 4.410 4.640 -0.000 0.000 0.195 168 D C 2.140 178.278 176.300 -0.270 0.000 0.989 168 D CA 1.368 54.960 54.000 -0.679 0.000 0.827 168 D CB -0.673 39.266 40.800 -1.435 0.000 0.966 168 D HN 0.298 nan 8.370 nan 0.000 0.456 169 L N -0.527 120.599 121.223 -0.162 0.000 2.093 169 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 169 L C 2.603 179.513 176.870 0.066 0.000 1.085 169 L CA 0.482 55.312 54.840 -0.017 0.000 0.755 169 L CB -0.452 41.599 42.059 -0.013 0.000 0.904 169 L HN 0.067 nan 8.230 nan 0.000 0.435 170 L N -0.342 120.920 121.223 0.065 0.000 2.017 170 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 170 L C 2.400 179.375 176.870 0.175 0.000 1.073 170 L CA 1.698 56.602 54.840 0.106 0.000 0.745 170 L CB -0.653 41.461 42.059 0.092 0.000 0.894 170 L HN 0.102 nan 8.230 nan 0.000 0.432 171 F N -0.405 119.578 119.950 0.055 0.000 2.075 171 F HA -0.262 4.264 4.527 -0.000 0.000 0.297 171 F C 2.268 178.138 175.800 0.117 0.000 1.113 171 F CA 1.951 60.035 58.000 0.140 0.000 1.218 171 F CB -0.206 38.882 39.000 0.146 0.000 0.984 171 F HN 0.063 nan 8.300 nan 0.000 0.472 172 M N -0.087 119.703 119.600 0.318 0.000 2.213 172 M HA -0.171 4.308 4.480 -0.000 0.000 0.263 172 M C 2.288 178.576 176.300 -0.020 0.000 1.062 172 M CA 1.345 56.729 55.300 0.139 0.000 1.105 172 M CB -1.502 31.229 32.600 0.218 0.000 1.385 172 M HN 0.147 nan 8.290 nan 0.000 0.417 173 S N 0.610 116.331 115.700 0.035 0.000 2.387 173 S HA 0.019 4.489 4.470 -0.000 0.000 0.226 173 S C 2.017 176.608 174.600 -0.016 0.000 1.026 173 S CA 0.660 58.888 58.200 0.046 0.000 0.972 173 S CB -0.111 63.202 63.200 0.189 0.000 0.814 173 S HN 0.402 nan 8.310 nan 0.000 0.477 174 L N 1.264 122.460 121.223 -0.044 0.000 1.994 174 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 174 L C 2.955 179.636 176.870 -0.315 0.000 1.071 174 L CA 1.237 56.037 54.840 -0.067 0.000 0.745 174 L CB -0.380 41.703 42.059 0.040 0.000 0.892 174 L HN 0.236 nan 8.230 nan 0.000 0.431 175 R N 0.616 120.692 120.500 -0.708 0.000 2.094 175 R HA -0.228 4.111 4.340 -0.000 0.000 0.239 175 R C 1.895 177.808 176.300 -0.645 0.000 1.137 175 R CA 2.294 57.583 56.100 -1.353 0.000 0.943 175 R CB -0.854 28.771 30.300 -1.125 0.000 0.850 175 R HN 0.368 nan 8.270 nan 0.000 0.433 176 N N 0.116 118.604 118.700 -0.353 0.000 2.120 176 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 176 N C 1.548 176.971 175.510 -0.144 0.000 1.024 176 N CA 1.939 54.866 53.050 -0.205 0.000 0.852 176 N CB -0.307 38.095 38.487 -0.142 0.000 1.003 176 N HN 0.371 nan 8.380 nan 0.000 0.424 177 A N -0.677 122.079 122.820 -0.107 0.000 1.929 177 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 177 A C 2.131 179.699 177.584 -0.027 0.000 1.176 177 A CA 1.066 53.083 52.037 -0.033 0.000 0.628 177 A CB -0.545 18.476 19.000 0.035 0.000 0.816 177 A HN 0.472 nan 8.150 nan 0.000 0.444 178 c N -0.281 118.291 118.600 -0.047 0.000 2.673 178 c HA 0.376 4.946 4.570 -0.000 0.000 0.264 178 c C 1.327 175.440 174.090 0.038 0.000 1.304 178 c CA -0.438 55.904 56.329 0.021 0.000 1.727 178 c CB -1.796 40.776 42.510 0.103 0.000 1.932 178 c HN 0.657 nan 8.230 nan 0.000 0.563 179 I N 0.000 120.551 120.570 -0.031 0.000 2.984 179 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 179 I CA 0.000 61.312 61.300 0.020 0.000 1.566 179 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 179 I HN 0.000 nan 8.210 nan 0.000 0.494