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_F 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 0.000 174.662 174.600 0.103 0.000 1.055 38 S CA 0.000 58.267 58.200 0.111 0.000 1.107 38 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 39 H N -0.435 118.658 119.070 0.038 0.000 2.533 39 H HA 0.647 5.203 4.556 0.000 0.000 0.343 39 H C -0.779 174.553 175.328 0.008 0.000 1.160 39 H CA -0.744 55.318 56.048 0.022 0.000 1.218 39 H CB 0.228 30.002 29.762 0.021 0.000 1.566 39 H HN 0.593 nan 8.280 nan 0.000 0.522 40 c N 3.159 121.827 118.600 0.113 0.000 2.225 40 c HA 0.565 5.135 4.570 0.000 0.000 0.328 40 c C 0.604 174.750 174.090 0.093 0.000 1.187 40 c CA -0.529 55.837 56.329 0.061 0.000 1.665 40 c CB -1.401 41.159 42.510 0.084 0.000 2.253 40 c HN 0.751 nan 8.230 nan 0.000 0.497 41 R N 3.447 123.992 120.500 0.075 0.000 2.561 41 R HA 0.649 4.989 4.340 0.000 0.000 0.266 41 R C -2.191 174.152 176.300 0.071 0.000 1.091 41 R CA -0.578 55.579 56.100 0.095 0.000 0.927 41 R CB 1.012 31.404 30.300 0.153 0.000 1.240 41 R HN 0.747 nan 8.270 nan 0.000 0.449 42 L N 2.865 124.146 121.223 0.096 0.000 2.346 42 L HA 0.382 4.722 4.340 0.000 0.000 0.276 42 L C -0.156 176.789 176.870 0.125 0.000 1.006 42 L CA -0.911 53.989 54.840 0.100 0.000 0.817 42 L CB 1.949 44.113 42.059 0.175 0.000 1.272 42 L HN 0.648 nan 8.230 nan 0.000 0.421 43 D N 2.504 122.943 120.400 0.065 0.000 2.389 43 D HA -0.030 4.610 4.640 0.000 0.000 0.247 43 D C 0.725 177.093 176.300 0.114 0.000 1.128 43 D CA 0.059 54.102 54.000 0.071 0.000 0.884 43 D CB 1.414 42.233 40.800 0.032 0.000 1.194 43 D HN 0.497 nan 8.370 nan 0.000 0.441 44 K N 1.532 122.024 120.400 0.154 0.000 2.281 44 K HA -0.162 4.159 4.320 0.000 0.000 0.203 44 K C 1.888 178.592 176.600 0.175 0.000 1.046 44 K CA 1.278 57.705 56.287 0.234 0.000 0.938 44 K CB 0.050 32.642 32.500 0.153 0.000 0.737 44 K HN 0.454 nan 8.250 nan 0.000 0.458 45 S N 0.592 116.339 115.700 0.079 0.000 2.440 45 S HA -0.132 4.338 4.470 0.000 0.000 0.238 45 S C 1.502 176.100 174.600 -0.004 0.000 1.010 45 S CA 1.069 59.297 58.200 0.047 0.000 0.972 45 S CB -0.349 62.869 63.200 0.030 0.000 0.774 45 S HN 0.331 nan 8.310 nan 0.000 0.501 46 N N 1.042 119.661 118.700 -0.136 0.000 2.309 46 N HA 0.016 4.756 4.740 0.000 0.000 0.182 46 N C 0.205 175.454 175.510 -0.436 0.000 1.018 46 N CA 1.079 53.916 53.050 -0.355 0.000 0.876 46 N CB -0.280 37.735 38.487 -0.787 0.000 0.972 46 N HN 0.572 nan 8.380 nan 0.000 0.434 47 F N 0.145 120.145 119.950 0.084 0.000 2.668 47 F HA 0.308 4.835 4.527 0.000 0.000 0.301 47 F C 1.134 177.045 175.800 0.185 0.000 1.106 47 F CA -0.185 57.858 58.000 0.071 0.000 1.289 47 F CB 0.406 39.312 39.000 -0.156 0.000 1.006 47 F HN -0.163 nan 8.300 nan 0.000 0.535 48 Q N -0.003 119.933 119.800 0.228 0.000 2.157 48 Q HA 0.179 4.520 4.340 0.000 0.000 0.229 48 Q C -0.179 175.885 176.000 0.108 0.000 0.827 48 Q CA -0.159 55.745 55.803 0.168 0.000 1.055 48 Q CB 0.718 29.531 28.738 0.124 0.000 1.157 48 Q HN 0.109 nan 8.270 nan 0.000 0.482 49 Q N 1.215 121.075 119.800 0.100 0.000 2.340 49 Q HA 0.180 4.520 4.340 0.000 0.000 0.259 49 Q C -1.717 174.302 176.000 0.032 0.000 0.964 49 Q CA -2.282 53.554 55.803 0.055 0.000 0.900 49 Q CB 1.189 29.949 28.738 0.038 0.000 1.228 49 Q HN 0.042 nan 8.270 nan 0.000 0.449 50 P HA -0.258 nan 4.420 nan 0.000 0.214 50 P C 1.084 178.362 177.300 -0.036 0.000 1.163 50 P CA 1.397 64.488 63.100 -0.015 0.000 0.889 50 P CB 0.096 31.799 31.700 0.006 0.000 0.790 51 Y N 0.659 120.920 120.300 -0.065 0.000 2.030 51 Y HA -0.220 4.330 4.550 0.000 0.000 0.274 51 Y C 2.521 178.361 175.900 -0.100 0.000 1.153 51 Y CA 1.625 59.686 58.100 -0.065 0.000 1.115 51 Y CB -1.209 37.224 38.460 -0.046 0.000 0.969 51 Y HN -0.233 nan 8.280 nan 0.000 0.488 52 I N -0.186 120.309 120.570 -0.124 0.000 2.361 52 I HA -0.254 3.916 4.170 0.000 0.000 0.251 52 I C 2.171 178.076 176.117 -0.355 0.000 1.133 52 I CA 1.946 63.055 61.300 -0.318 0.000 1.413 52 I CB -0.782 36.920 38.000 -0.496 0.000 1.073 52 I HN 0.329 nan 8.210 nan 0.000 0.424 53 T N 0.414 114.819 114.554 -0.248 0.000 2.708 53 T HA -0.181 4.169 4.350 0.000 0.000 0.266 53 T C 1.796 176.319 174.700 -0.296 0.000 1.037 53 T CA 1.662 63.602 62.100 -0.267 0.000 1.146 53 T CB -0.463 68.275 68.868 -0.217 0.000 0.865 53 T HN 0.378 nan 8.240 nan 0.000 0.435 54 N N 1.261 119.774 118.700 -0.312 0.000 2.069 54 N HA -0.146 4.594 4.740 0.000 0.000 0.191 54 N C 1.956 177.306 175.510 -0.266 0.000 1.031 54 N CA 1.343 54.218 53.050 -0.293 0.000 0.852 54 N CB -0.147 38.168 38.487 -0.286 0.000 1.018 54 N HN 0.079 nan 8.380 nan 0.000 0.423 55 R N -0.092 120.204 120.500 -0.340 0.000 2.080 55 R HA -0.033 4.307 4.340 0.000 0.000 0.236 55 R C 2.192 178.375 176.300 -0.195 0.000 1.137 55 R CA 1.745 57.692 56.100 -0.256 0.000 0.943 55 R CB -1.563 28.591 30.300 -0.244 0.000 0.846 55 R HN 0.380 nan 8.270 nan 0.000 0.431 56 T N 1.086 115.555 114.554 -0.141 0.000 2.759 56 T HA -0.110 4.241 4.350 0.000 0.000 0.269 56 T C 1.705 176.305 174.700 -0.167 0.000 1.042 56 T CA 1.277 63.324 62.100 -0.088 0.000 1.140 56 T CB -0.269 68.600 68.868 0.002 0.000 0.864 56 T HN 0.064 nan 8.240 nan 0.000 0.455 57 F N 0.724 120.462 119.950 -0.354 0.000 2.163 57 F HA 0.213 4.740 4.527 0.000 0.000 0.297 57 F C 2.407 178.002 175.800 -0.343 0.000 1.094 57 F CA 0.628 58.432 58.000 -0.325 0.000 1.290 57 F CB -0.525 38.284 39.000 -0.319 0.000 1.017 57 F HN 0.065 nan 8.300 nan 0.000 0.483 58 M N -0.869 118.576 119.600 -0.259 0.000 2.213 58 M HA -0.195 4.285 4.480 0.000 0.000 0.263 58 M C 2.166 178.046 176.300 -0.699 0.000 1.062 58 M CA 1.199 56.192 55.300 -0.512 0.000 1.105 58 M CB -0.375 31.777 32.600 -0.746 0.000 1.385 58 M HN 0.206 nan 8.290 nan 0.000 0.417 59 L N 0.308 121.157 121.223 -0.623 0.000 2.093 59 L HA -0.061 4.279 4.340 0.000 0.000 0.208 59 L C 2.444 179.072 176.870 -0.402 0.000 1.085 59 L CA 1.956 56.529 54.840 -0.445 0.000 0.755 59 L CB -0.717 41.219 42.059 -0.205 0.000 0.904 59 L HN 0.189 nan 8.230 nan 0.000 0.435 60 A N -0.804 121.807 122.820 -0.350 0.000 1.930 60 A HA -0.212 4.109 4.320 0.000 0.000 0.217 60 A C 2.319 179.737 177.584 -0.278 0.000 1.175 60 A CA 1.769 53.613 52.037 -0.322 0.000 0.627 60 A CB -0.521 18.269 19.000 -0.350 0.000 0.815 60 A HN 0.380 nan 8.150 nan 0.000 0.443 61 K N 0.211 120.462 120.400 -0.249 0.000 2.025 61 K HA -0.127 4.193 4.320 0.000 0.000 0.207 61 K C 1.904 178.411 176.600 -0.154 0.000 1.049 61 K CA 1.853 58.039 56.287 -0.170 0.000 0.933 61 K CB -0.368 32.049 32.500 -0.139 0.000 0.714 61 K HN 0.401 nan 8.250 nan 0.000 0.438 62 E N -0.032 120.052 120.200 -0.194 0.000 2.049 62 E HA -0.154 4.196 4.350 0.000 0.000 0.198 62 E C 1.713 178.222 176.600 -0.151 0.000 1.007 62 E CA 1.960 58.313 56.400 -0.079 0.000 0.809 62 E CB -0.519 29.190 29.700 0.015 0.000 0.749 62 E HN 0.344 nan 8.360 nan 0.000 0.450 63 A N -0.086 122.403 122.820 -0.552 0.000 2.015 63 A HA -0.150 4.170 4.320 0.000 0.000 0.219 63 A C 2.298 179.783 177.584 -0.165 0.000 1.163 63 A CA 1.990 53.664 52.037 -0.606 0.000 0.646 63 A CB -0.741 17.743 19.000 -0.861 0.000 0.806 63 A HN 0.406 nan 8.150 nan 0.000 0.448 64 S N -0.133 115.478 115.700 -0.148 0.000 2.436 64 S HA 0.049 4.520 4.470 0.000 0.000 0.228 64 S C 1.523 176.112 174.600 -0.019 0.000 1.014 64 S CA 0.875 59.031 58.200 -0.073 0.000 0.950 64 S CB -0.607 62.542 63.200 -0.085 0.000 0.784 64 S HN 0.424 nan 8.310 nan 0.000 0.504 65 L N 0.886 122.107 121.223 -0.004 0.000 2.700 65 L HA 0.196 4.536 4.340 0.000 0.000 0.240 65 L C 1.816 178.723 176.870 0.062 0.000 1.162 65 L CA 0.652 55.510 54.840 0.029 0.000 0.874 65 L CB -0.377 41.707 42.059 0.041 0.000 1.001 65 L HN 0.545 nan 8.230 nan 0.000 0.447 66 A N -1.885 120.983 122.820 0.080 0.000 2.635 66 A HA 0.135 4.456 4.320 0.000 0.000 0.279 66 A C -0.171 177.463 177.584 0.082 0.000 1.122 66 A CA -0.326 51.775 52.037 0.107 0.000 0.965 66 A CB 0.166 19.287 19.000 0.202 0.000 1.221 66 A HN 0.143 nan 8.150 nan 0.000 0.566 67 D N 0.288 120.717 120.400 0.048 0.000 2.280 67 D HA 0.302 4.942 4.640 0.000 0.000 0.236 67 D C 0.580 176.896 176.300 0.025 0.000 1.082 67 D CA -0.304 53.717 54.000 0.035 0.000 0.834 67 D CB 0.813 41.621 40.800 0.014 0.000 1.100 67 D HN 0.173 nan 8.370 nan 0.000 0.486 68 N N 2.981 121.697 118.700 0.026 0.000 2.336 68 N HA -0.087 4.653 4.740 0.000 0.000 0.177 68 N C 0.434 175.953 175.510 0.014 0.000 1.018 68 N CA 0.212 53.273 53.050 0.020 0.000 0.878 68 N CB -0.198 38.301 38.487 0.020 0.000 0.997 68 N HN 0.397 nan 8.380 nan 0.000 0.433 69 N N 1.558 120.266 118.700 0.015 0.000 2.488 69 N HA 0.057 4.797 4.740 0.000 0.000 0.274 69 N C -0.585 174.929 175.510 0.007 0.000 1.111 69 N CA 0.489 53.546 53.050 0.011 0.000 0.974 69 N CB 0.710 39.205 38.487 0.013 0.000 1.089 69 N HN 0.149 nan 8.380 nan 0.000 0.465 70 T N -0.413 114.143 114.554 0.004 0.000 4.130 70 T HA 0.185 4.535 4.350 0.000 0.000 0.262 70 T C -0.888 173.813 174.700 0.001 0.000 0.951 70 T CA -0.695 61.406 62.100 0.001 0.000 1.180 70 T CB -0.696 68.172 68.868 -0.000 0.000 1.009 70 T HN 0.470 nan 8.240 nan 0.000 0.536 71 D N 0.091 120.492 120.400 0.001 0.000 2.571 71 D HA 0.451 5.091 4.640 0.000 0.000 0.239 71 D C -0.126 176.173 176.300 -0.001 0.000 1.267 71 D CA -0.507 53.492 54.000 -0.000 0.000 0.823 71 D CB 0.831 41.631 40.800 0.000 0.000 1.056 71 D HN 0.339 nan 8.370 nan 0.000 0.494 72 V N 0.476 120.389 119.914 -0.001 0.000 2.781 72 V HA 0.268 4.388 4.120 0.000 0.000 0.289 72 V C -1.253 174.840 176.094 -0.002 0.000 1.275 72 V CA -0.876 61.422 62.300 -0.003 0.000 0.936 72 V CB 2.078 33.899 31.823 -0.004 0.000 1.074 72 V HN 0.024 nan 8.190 nan 0.000 0.444 73 R N 4.026 124.526 120.500 -0.001 0.000 2.202 73 R HA 0.584 4.924 4.340 0.000 0.000 0.334 73 R C 0.723 177.022 176.300 -0.001 0.000 1.036 73 R CA -0.303 55.798 56.100 0.001 0.000 0.878 73 R CB 0.670 30.975 30.300 0.009 0.000 1.067 73 R HN 0.709 nan 8.270 nan 0.000 0.457 74 L N 3.723 124.945 121.223 -0.003 0.000 1.970 74 L HA -0.049 4.291 4.340 0.000 0.000 0.212 74 L C 0.702 177.560 176.870 -0.020 0.000 1.071 74 L CA 1.303 56.136 54.840 -0.012 0.000 0.751 74 L CB -0.230 41.829 42.059 -0.000 0.000 0.889 74 L HN 0.584 nan 8.230 nan 0.000 0.432 75 I N 0.459 121.032 120.570 0.006 0.000 2.287 75 I HA 0.292 4.462 4.170 0.000 0.000 0.290 75 I C 0.449 176.628 176.117 0.103 0.000 1.069 75 I CA -0.175 61.148 61.300 0.039 0.000 1.237 75 I CB 0.545 38.593 38.000 0.079 0.000 1.418 75 I HN 0.107 nan 8.210 nan 0.000 0.481 76 G N 4.258 113.126 108.800 0.113 0.000 2.846 76 G HA2 0.228 4.188 3.960 0.000 0.000 0.299 76 G HA3 0.228 4.188 3.960 0.000 0.000 0.299 76 G C 0.479 175.515 174.900 0.227 0.000 1.242 76 G CA -0.262 44.928 45.100 0.149 0.000 0.800 76 G HN 0.553 nan 8.290 nan 0.000 0.538 77 E N 0.311 120.608 120.200 0.161 0.000 2.097 77 E HA -0.190 4.160 4.350 0.000 0.000 0.196 77 E C 1.825 178.528 176.600 0.173 0.000 1.000 77 E CA 1.334 57.842 56.400 0.179 0.000 0.804 77 E CB -0.196 29.560 29.700 0.093 0.000 0.740 77 E HN 0.425 nan 8.360 nan 0.000 0.454 78 K N 0.222 120.665 120.400 0.072 0.000 2.147 78 K HA -0.108 4.212 4.320 0.000 0.000 0.205 78 K C 2.186 178.799 176.600 0.021 0.000 1.049 78 K CA 1.031 57.338 56.287 0.034 0.000 0.936 78 K CB -0.173 32.319 32.500 -0.013 0.000 0.722 78 K HN 0.098 nan 8.250 nan 0.000 0.446 79 L N 0.089 121.274 121.223 -0.063 0.000 2.093 79 L HA -0.077 4.263 4.340 0.000 0.000 0.208 79 L C 1.464 178.091 176.870 -0.404 0.000 1.085 79 L CA 1.720 56.387 54.840 -0.288 0.000 0.755 79 L CB -0.179 41.589 42.059 -0.485 0.000 0.904 79 L HN 0.016 nan 8.230 nan 0.000 0.435 80 F N -2.201 117.756 119.950 0.010 0.000 2.749 80 F HA 0.185 4.713 4.527 0.000 0.000 0.300 80 F C 0.849 176.643 175.800 -0.009 0.000 1.103 80 F CA -0.425 57.567 58.000 -0.013 0.000 1.342 80 F CB -0.743 38.253 39.000 -0.006 0.000 1.098 80 F HN 0.008 nan 8.300 nan 0.000 0.586 81 H N 0.328 119.445 119.070 0.079 0.000 3.070 81 H HA 0.348 4.904 4.556 0.000 0.000 0.313 81 H C 1.271 176.604 175.328 0.008 0.000 0.997 81 H CA 0.754 56.842 56.048 0.066 0.000 1.438 81 H CB 0.324 30.135 29.762 0.081 0.000 1.455 81 H HN 0.391 nan 8.280 nan 0.000 0.575 82 G N 3.161 111.791 108.800 -0.283 0.000 2.148 82 G HA2 -0.228 3.732 3.960 0.000 0.000 0.254 82 G HA3 -0.228 3.732 3.960 0.000 0.000 0.254 82 G C -0.408 174.395 174.900 -0.161 0.000 0.981 82 G CA 0.377 45.424 45.100 -0.088 0.000 0.670 82 G HN 0.627 nan 8.290 nan 0.000 0.528 83 V N 1.702 121.534 119.914 -0.138 0.000 2.384 83 V HA 0.661 4.781 4.120 0.000 0.000 0.287 83 V C 0.960 177.048 176.094 -0.011 0.000 1.020 83 V CA -0.375 61.877 62.300 -0.079 0.000 0.850 83 V CB 1.413 33.208 31.823 -0.045 0.000 0.987 83 V HN 0.919 nan 8.190 nan 0.000 0.436 84 S N 5.891 121.588 115.700 -0.006 0.000 2.576 84 S HA 0.185 4.656 4.470 0.000 0.000 0.272 84 S C 1.308 175.918 174.600 0.016 0.000 1.352 84 S CA -0.473 57.728 58.200 0.001 0.000 1.021 84 S CB 0.614 63.815 63.200 0.001 0.000 0.887 84 S HN 0.540 nan 8.310 nan 0.000 0.542 85 M N 2.200 121.802 119.600 0.003 0.000 2.106 85 M HA -0.116 4.364 4.480 0.000 0.000 0.259 85 M C 2.492 178.803 176.300 0.017 0.000 1.068 85 M CA 2.246 57.547 55.300 0.001 0.000 1.100 85 M CB -2.268 30.323 32.600 -0.015 0.000 1.351 85 M HN 1.009 nan 8.290 nan 0.000 0.404 86 S N -0.473 115.236 115.700 0.016 0.000 2.547 86 S HA -0.100 4.370 4.470 0.000 0.000 0.235 86 S C 1.283 175.908 174.600 0.043 0.000 0.980 86 S CA 0.976 59.190 58.200 0.024 0.000 0.941 86 S CB -0.445 62.764 63.200 0.014 0.000 0.763 86 S HN 0.629 nan 8.310 nan 0.000 0.532 87 E N 0.136 120.368 120.200 0.053 0.000 2.526 87 E HA 0.239 4.589 4.350 0.000 0.000 0.208 87 E C 1.887 178.567 176.600 0.134 0.000 0.997 87 E CA -0.360 56.091 56.400 0.085 0.000 0.961 87 E CB 0.167 29.898 29.700 0.052 0.000 1.030 87 E HN 0.415 nan 8.360 nan 0.000 0.483 88 R N 0.485 121.055 120.500 0.116 0.000 2.105 88 R HA -0.133 4.207 4.340 0.000 0.000 0.239 88 R C 2.379 178.764 176.300 0.142 0.000 1.135 88 R CA 1.373 57.569 56.100 0.161 0.000 0.967 88 R CB -0.476 29.911 30.300 0.145 0.000 0.861 88 R HN 0.238 nan 8.270 nan 0.000 0.442 89 c N 0.042 118.707 118.600 0.108 0.000 2.446 89 c HA -0.132 4.438 4.570 0.000 0.000 0.277 89 c C 2.496 176.635 174.090 0.081 0.000 1.275 89 c CA 0.427 56.806 56.329 0.082 0.000 1.727 89 c CB -1.023 41.529 42.510 0.070 0.000 2.010 89 c HN 0.544 nan 8.230 nan 0.000 0.486 90 Y N 1.354 121.660 120.300 0.010 0.000 2.128 90 Y HA -0.151 4.400 4.550 0.000 0.000 0.284 90 Y C 2.194 178.091 175.900 -0.006 0.000 1.154 90 Y CA 2.213 60.310 58.100 -0.004 0.000 1.149 90 Y CB -0.803 37.657 38.460 0.000 0.000 0.976 90 Y HN 0.345 nan 8.280 nan 0.000 0.505 91 L N -0.220 121.019 121.223 0.026 0.000 2.043 91 L HA -0.268 4.072 4.340 0.000 0.000 0.212 91 L C 2.044 178.830 176.870 -0.139 0.000 1.075 91 L CA 2.053 56.845 54.840 -0.080 0.000 0.752 91 L CB -0.721 41.323 42.059 -0.025 0.000 0.891 91 L HN 0.259 nan 8.230 nan 0.000 0.432 92 M N -0.485 119.082 119.600 -0.055 0.000 2.296 92 M HA -0.171 4.310 4.480 0.000 0.000 0.265 92 M C 2.178 178.427 176.300 -0.085 0.000 1.064 92 M CA 1.325 56.603 55.300 -0.036 0.000 1.109 92 M CB -1.185 31.438 32.600 0.038 0.000 1.396 92 M HN 0.402 nan 8.290 nan 0.000 0.430 93 K N 0.195 120.504 120.400 -0.152 0.000 2.026 93 K HA -0.197 4.123 4.320 0.000 0.000 0.208 93 K C 1.896 178.381 176.600 -0.191 0.000 1.048 93 K CA 1.253 57.429 56.287 -0.184 0.000 0.929 93 K CB 0.144 32.474 32.500 -0.284 0.000 0.713 93 K HN 0.259 nan 8.250 nan 0.000 0.439 94 Q N 0.497 120.132 119.800 -0.276 0.000 2.030 94 Q HA -0.136 4.205 4.340 0.000 0.000 0.204 94 Q C 2.330 178.290 176.000 -0.067 0.000 0.986 94 Q CA 1.489 57.179 55.803 -0.189 0.000 0.843 94 Q CB -0.722 27.881 28.738 -0.226 0.000 0.904 94 Q HN 0.215 nan 8.270 nan 0.000 0.420 95 V N 1.358 121.228 119.914 -0.075 0.000 2.469 95 V HA -0.222 3.898 4.120 0.000 0.000 0.251 95 V C 2.308 178.432 176.094 0.050 0.000 1.064 95 V CA 1.481 63.779 62.300 -0.003 0.000 1.066 95 V CB -0.691 31.102 31.823 -0.050 0.000 0.667 95 V HN 0.209 nan 8.190 nan 0.000 0.461 96 L N 0.768 121.988 121.223 -0.004 0.000 2.109 96 L HA -0.069 4.272 4.340 0.000 0.000 0.207 96 L C 2.200 179.055 176.870 -0.024 0.000 1.086 96 L CA 1.859 56.688 54.840 -0.018 0.000 0.760 96 L CB -1.140 40.896 42.059 -0.038 0.000 0.910 96 L HN 0.337 nan 8.230 nan 0.000 0.437 97 N N -0.450 118.246 118.700 -0.008 0.000 2.069 97 N HA -0.288 4.452 4.740 0.000 0.000 0.191 97 N C 2.066 177.595 175.510 0.031 0.000 1.031 97 N CA 1.891 54.946 53.050 0.008 0.000 0.852 97 N CB -0.381 38.115 38.487 0.015 0.000 1.018 97 N HN 0.441 nan 8.380 nan 0.000 0.423 98 F N 1.869 121.783 119.950 -0.059 0.000 2.134 98 F HA -0.117 4.410 4.527 0.000 0.000 0.299 98 F C 2.355 178.117 175.800 -0.063 0.000 1.097 98 F CA 1.576 59.547 58.000 -0.049 0.000 1.264 98 F CB -0.783 38.186 39.000 -0.052 0.000 1.001 98 F HN -0.015 nan 8.300 nan 0.000 0.479 99 T N 1.241 115.727 114.554 -0.113 0.000 2.821 99 T HA -0.139 4.211 4.350 0.000 0.000 0.267 99 T C 2.163 176.667 174.700 -0.327 0.000 1.046 99 T CA 1.584 63.553 62.100 -0.217 0.000 1.139 99 T CB -0.390 68.439 68.868 -0.066 0.000 0.871 99 T HN 0.236 nan 8.240 nan 0.000 0.454 100 L N 0.426 121.456 121.223 -0.321 0.000 2.023 100 L HA -0.030 4.311 4.340 0.000 0.000 0.205 100 L C 2.941 179.422 176.870 -0.649 0.000 1.073 100 L CA 1.067 55.565 54.840 -0.571 0.000 0.745 100 L CB -0.360 41.441 42.059 -0.431 0.000 0.900 100 L HN 0.117 nan 8.230 nan 0.000 0.435 101 E N 0.283 120.334 120.200 -0.247 0.000 2.012 101 E HA -0.214 4.136 4.350 0.000 0.000 0.197 101 E C 1.962 178.503 176.600 -0.099 0.000 1.007 101 E CA 1.376 57.774 56.400 -0.003 0.000 0.816 101 E CB -0.204 29.505 29.700 0.014 0.000 0.762 101 E HN 0.429 nan 8.360 nan 0.000 0.451 102 E N -0.024 119.953 120.200 -0.372 0.000 2.442 102 E HA 0.019 4.370 4.350 0.000 0.000 0.195 102 E C 1.935 178.309 176.600 -0.376 0.000 1.030 102 E CA 0.187 56.339 56.400 -0.414 0.000 0.869 102 E CB 0.645 29.907 29.700 -0.730 0.000 0.857 102 E HN 0.087 nan 8.360 nan 0.000 0.505 103 V N 0.003 119.680 119.914 -0.396 0.000 2.948 103 V HA 0.040 4.160 4.120 0.000 0.000 0.234 103 V C 2.158 178.151 176.094 -0.167 0.000 1.205 103 V CA 0.178 62.329 62.300 -0.248 0.000 1.234 103 V CB -0.104 31.570 31.823 -0.248 0.000 1.020 103 V HN 0.067 nan 8.190 nan 0.000 0.491 104 L N -0.835 120.229 121.223 -0.265 0.000 2.072 104 L HA -0.044 4.296 4.340 0.000 0.000 0.205 104 L C 2.466 179.253 176.870 -0.138 0.000 1.079 104 L CA 1.612 56.310 54.840 -0.236 0.000 0.752 104 L CB -0.466 41.373 42.059 -0.367 0.000 0.906 104 L HN 0.259 nan 8.230 nan 0.000 0.436 105 F N 0.243 120.179 119.950 -0.024 0.000 2.084 105 F HA -0.059 4.468 4.527 0.000 0.000 0.296 105 F C -0.093 175.701 175.800 -0.011 0.000 1.111 105 F CA 0.607 58.600 58.000 -0.013 0.000 1.224 105 F CB -2.470 36.515 39.000 -0.024 0.000 0.991 105 F HN 0.044 nan 8.300 nan 0.000 0.471 106 P HA -0.155 nan 4.420 nan 0.000 0.220 106 P C 1.273 178.610 177.300 0.062 0.000 1.144 106 P CA 1.371 64.519 63.100 0.081 0.000 0.800 106 P CB -0.027 31.694 31.700 0.036 0.000 0.772 107 Q N -1.495 118.344 119.800 0.065 0.000 2.352 107 Q HA 0.063 4.403 4.340 0.000 0.000 0.212 107 Q C 2.001 178.052 176.000 0.084 0.000 0.888 107 Q CA 0.704 56.548 55.803 0.068 0.000 0.934 107 Q CB -0.520 28.278 28.738 0.100 0.000 1.093 107 Q HN 0.336 nan 8.270 nan 0.000 0.523 108 S N 2.161 117.925 115.700 0.107 0.000 2.441 108 S HA -0.324 4.146 4.470 0.000 0.000 0.249 108 S C 1.419 176.067 174.600 0.080 0.000 1.097 108 S CA 2.089 60.359 58.200 0.117 0.000 1.080 108 S CB -0.683 62.602 63.200 0.142 0.000 0.914 108 S HN 0.546 nan 8.310 nan 0.000 0.464 109 D N 1.842 122.270 120.400 0.046 0.000 2.087 109 D HA -0.093 4.547 4.640 0.000 0.000 0.192 109 D C 1.365 177.654 176.300 -0.019 0.000 0.993 109 D CA 1.137 55.142 54.000 0.009 0.000 0.828 109 D CB -0.489 40.304 40.800 -0.012 0.000 0.968 109 D HN 0.474 nan 8.370 nan 0.000 0.448 110 R N -1.371 119.089 120.500 -0.067 0.000 2.896 110 R HA 0.206 4.546 4.340 0.000 0.000 0.283 110 R C -0.160 176.109 176.300 -0.050 0.000 1.201 110 R CA -0.309 55.667 56.100 -0.206 0.000 1.178 110 R CB -0.239 29.747 30.300 -0.522 0.000 1.152 110 R HN 0.150 nan 8.270 nan 0.000 0.590 111 F N -0.361 119.615 119.950 0.044 0.000 2.970 111 F HA -0.297 4.230 4.527 0.000 0.000 0.251 111 F C 0.151 175.980 175.800 0.048 0.000 0.993 111 F CA 0.772 58.824 58.000 0.086 0.000 0.869 111 F CB -1.795 37.282 39.000 0.128 0.000 0.762 111 F HN 0.432 nan 8.300 nan 0.000 0.817 112 Q N 1.646 121.487 119.800 0.068 0.000 2.312 112 Q HA 0.204 4.544 4.340 0.000 0.000 0.236 112 Q C -1.126 174.710 176.000 -0.274 0.000 0.965 112 Q CA -1.244 54.529 55.803 -0.049 0.000 0.894 112 Q CB 0.793 29.503 28.738 -0.047 0.000 1.225 112 Q HN 0.066 nan 8.270 nan 0.000 0.478 113 P HA 0.047 nan 4.420 nan 0.000 0.259 113 P C -0.090 177.131 177.300 -0.132 0.000 1.530 113 P CA 0.278 63.256 63.100 -0.204 0.000 1.022 113 P CB 0.201 31.806 31.700 -0.158 0.000 1.514 114 Y N 0.081 120.427 120.300 0.077 0.000 2.133 114 Y HA -0.103 4.447 4.550 0.000 0.000 0.287 114 Y C 2.668 178.611 175.900 0.071 0.000 1.134 114 Y CA 1.110 59.243 58.100 0.054 0.000 1.133 114 Y CB -1.392 37.087 38.460 0.033 0.000 0.987 114 Y HN -0.099 nan 8.280 nan 0.000 0.502 115 M N 0.509 120.263 119.600 0.256 0.000 2.143 115 M HA -0.305 4.176 4.480 0.000 0.000 0.258 115 M C 2.127 178.518 176.300 0.152 0.000 1.071 115 M CA 1.747 57.161 55.300 0.191 0.000 1.088 115 M CB -0.495 32.224 32.600 0.198 0.000 1.360 115 M HN 0.348 nan 8.290 nan 0.000 0.404 116 Q N -0.639 119.240 119.800 0.131 0.000 2.291 116 Q HA -0.173 4.167 4.340 0.000 0.000 0.205 116 Q C 1.415 177.496 176.000 0.134 0.000 0.970 116 Q CA 1.690 57.562 55.803 0.115 0.000 0.876 116 Q CB 0.125 28.912 28.738 0.081 0.000 0.935 116 Q HN 0.690 nan 8.270 nan 0.000 0.455 117 E N -1.626 118.667 120.200 0.156 0.000 2.290 117 E HA -0.018 4.332 4.350 0.000 0.000 0.199 117 E C 1.845 178.564 176.600 0.199 0.000 0.912 117 E CA 0.502 57.010 56.400 0.179 0.000 0.924 117 E CB 0.512 30.334 29.700 0.204 0.000 0.901 117 E HN 0.095 nan 8.360 nan 0.000 0.487 118 V N 1.238 121.265 119.914 0.189 0.000 2.379 118 V HA -0.192 3.928 4.120 0.000 0.000 0.245 118 V C 2.305 178.546 176.094 0.246 0.000 1.044 118 V CA 1.161 63.598 62.300 0.229 0.000 1.036 118 V CB -0.228 31.692 31.823 0.162 0.000 0.664 118 V HN 0.100 nan 8.190 nan 0.000 0.453 119 V N 0.419 120.431 119.914 0.164 0.000 2.287 119 V HA -0.171 3.949 4.120 0.000 0.000 0.248 119 V C 0.175 176.356 176.094 0.145 0.000 1.053 119 V CA 2.579 64.947 62.300 0.112 0.000 1.027 119 V CB -1.861 30.028 31.823 0.110 0.000 0.646 119 V HN 0.509 nan 8.190 nan 0.000 0.447 120 P HA -0.199 nan 4.420 nan 0.000 0.215 120 P C 1.746 179.140 177.300 0.156 0.000 1.153 120 P CA 1.519 64.717 63.100 0.163 0.000 0.853 120 P CB -0.166 31.630 31.700 0.159 0.000 0.788 121 F N 0.358 120.350 119.950 0.070 0.000 2.069 121 F HA -0.189 4.338 4.527 0.000 0.000 0.298 121 F C 1.937 177.758 175.800 0.036 0.000 1.113 121 F CA 1.583 59.616 58.000 0.055 0.000 1.214 121 F CB -1.105 37.944 39.000 0.082 0.000 0.978 121 F HN -0.253 nan 8.300 nan 0.000 0.474 122 L N -0.103 121.010 121.223 -0.184 0.000 2.131 122 L HA -0.164 4.176 4.340 0.000 0.000 0.210 122 L C 2.797 179.544 176.870 -0.205 0.000 1.092 122 L CA 1.002 55.670 54.840 -0.288 0.000 0.759 122 L CB -1.190 40.823 42.059 -0.076 0.000 0.903 122 L HN 0.309 nan 8.230 nan 0.000 0.435 123 A N 0.343 123.113 122.820 -0.084 0.000 1.877 123 A HA -0.209 4.111 4.320 0.000 0.000 0.216 123 A C 2.373 179.925 177.584 -0.053 0.000 1.186 123 A CA 1.435 53.466 52.037 -0.011 0.000 0.620 123 A CB -0.476 18.586 19.000 0.103 0.000 0.822 123 A HN 0.312 nan 8.150 nan 0.000 0.443 124 R N -0.512 119.940 120.500 -0.081 0.000 2.103 124 R HA -0.114 4.226 4.340 0.000 0.000 0.242 124 R C 2.043 178.255 176.300 -0.145 0.000 1.142 124 R CA 1.547 57.593 56.100 -0.089 0.000 0.960 124 R CB -0.609 29.647 30.300 -0.074 0.000 0.858 124 R HN 0.519 nan 8.270 nan 0.000 0.439 125 L N -0.239 120.832 121.223 -0.254 0.000 2.093 125 L HA -0.131 4.210 4.340 0.000 0.000 0.208 125 L C 2.617 179.403 176.870 -0.140 0.000 1.085 125 L CA 0.973 55.666 54.840 -0.244 0.000 0.755 125 L CB -0.402 41.441 42.059 -0.361 0.000 0.904 125 L HN 0.182 nan 8.230 nan 0.000 0.435 126 S N 0.104 115.733 115.700 -0.118 0.000 2.383 126 S HA -0.186 4.284 4.470 0.000 0.000 0.227 126 S C 1.765 176.335 174.600 -0.051 0.000 1.026 126 S CA 1.614 59.772 58.200 -0.071 0.000 0.981 126 S CB -0.224 62.947 63.200 -0.048 0.000 0.818 126 S HN 0.461 nan 8.310 nan 0.000 0.472 127 N N 1.788 120.461 118.700 -0.045 0.000 2.039 127 N HA -0.152 4.588 4.740 0.000 0.000 0.193 127 N C 1.823 177.308 175.510 -0.042 0.000 1.044 127 N CA 1.818 54.851 53.050 -0.029 0.000 0.847 127 N CB -0.494 37.980 38.487 -0.022 0.000 1.030 127 N HN 0.245 nan 8.380 nan 0.000 0.422 128 R N 0.514 120.979 120.500 -0.057 0.000 2.117 128 R HA 0.021 4.361 4.340 0.000 0.000 0.243 128 R C 1.703 177.964 176.300 -0.065 0.000 1.143 128 R CA 1.324 57.389 56.100 -0.059 0.000 0.968 128 R CB -0.823 29.436 30.300 -0.068 0.000 0.863 128 R HN 0.445 nan 8.270 nan 0.000 0.444 129 L N 1.006 122.189 121.223 -0.067 0.000 2.610 129 L HA 0.024 4.364 4.340 0.000 0.000 0.232 129 L C 1.980 178.792 176.870 -0.098 0.000 1.149 129 L CA 0.736 55.530 54.840 -0.077 0.000 0.872 129 L CB -0.386 41.632 42.059 -0.068 0.000 0.992 129 L HN 0.353 nan 8.230 nan 0.000 0.447 130 S N -0.929 114.726 115.700 -0.075 0.000 2.368 130 S HA -0.204 4.266 4.470 0.000 0.000 0.225 130 S C 2.009 176.530 174.600 -0.132 0.000 1.030 130 S CA 1.569 59.733 58.200 -0.059 0.000 0.999 130 S CB -0.906 62.289 63.200 -0.009 0.000 0.844 130 S HN 0.558 nan 8.310 nan 0.000 0.459 131 T N -1.192 113.276 114.554 -0.142 0.000 3.155 131 T HA 0.050 4.401 4.350 0.000 0.000 0.264 131 T C 0.843 175.236 174.700 -0.512 0.000 1.160 131 T CA 0.391 62.380 62.100 -0.185 0.000 1.075 131 T CB -1.598 67.208 68.868 -0.103 0.000 0.921 131 T HN 0.526 nan 8.240 nan 0.000 0.533 132 c N 4.242 122.542 118.600 -0.501 0.000 2.416 132 c HA 0.432 5.002 4.570 0.000 0.000 0.355 132 c C -0.312 173.517 174.090 -0.434 0.000 1.211 132 c CA -0.867 55.253 56.329 -0.348 0.000 1.699 132 c CB -1.705 40.749 42.510 -0.093 0.000 2.310 132 c HN 0.597 nan 8.230 nan 0.000 0.539 133 H N 6.000 125.137 119.070 0.112 0.000 2.768 133 H HA 0.539 5.095 4.556 0.000 0.000 0.371 133 H C -0.269 174.985 175.328 -0.123 0.000 1.151 133 H CA -0.540 55.523 56.048 0.025 0.000 1.165 133 H CB 1.673 31.441 29.762 0.010 0.000 1.722 133 H HN 0.802 nan 8.280 nan 0.000 0.543 134 I N -0.588 119.830 120.570 -0.253 0.000 2.530 134 I HA 0.309 4.480 4.170 0.000 0.000 0.297 134 I C 1.279 177.298 176.117 -0.164 0.000 1.011 134 I CA -0.860 60.279 61.300 -0.268 0.000 1.107 134 I CB 2.285 39.989 38.000 -0.493 0.000 1.285 134 I HN 0.518 nan 8.210 nan 0.000 0.436 135 E N 5.110 125.257 120.200 -0.089 0.000 2.028 135 E HA 0.014 4.364 4.350 0.000 0.000 0.190 135 E C 1.169 177.733 176.600 -0.061 0.000 0.984 135 E CA 0.957 57.323 56.400 -0.057 0.000 0.800 135 E CB -0.952 28.730 29.700 -0.030 0.000 0.758 135 E HN 0.829 nan 8.360 nan 0.000 0.448 136 G N 1.343 110.108 108.800 -0.060 0.000 2.335 136 G HA2 -0.117 3.844 3.960 0.000 0.000 0.285 136 G HA3 -0.117 3.844 3.960 0.000 0.000 0.285 136 G C -0.674 174.200 174.900 -0.045 0.000 1.448 136 G CA 0.324 45.398 45.100 -0.043 0.000 1.070 136 G HN 0.388 nan 8.290 nan 0.000 0.564 137 D N -1.333 119.053 120.400 -0.023 0.000 2.249 137 D HA 0.331 4.971 4.640 0.000 0.000 0.246 137 D C 0.109 176.410 176.300 0.002 0.000 1.114 137 D CA -0.434 53.562 54.000 -0.006 0.000 0.854 137 D CB 1.143 41.950 40.800 0.011 0.000 1.132 137 D HN 0.315 nan 8.370 nan 0.000 0.461 138 D N 2.840 123.247 120.400 0.011 0.000 2.463 138 D HA 0.028 4.668 4.640 0.000 0.000 0.224 138 D C 1.401 177.752 176.300 0.084 0.000 1.174 138 D CA -0.438 53.590 54.000 0.046 0.000 0.829 138 D CB 0.117 40.954 40.800 0.061 0.000 0.993 138 D HN 0.298 nan 8.370 nan 0.000 0.497 139 L N 0.294 121.562 121.223 0.074 0.000 2.027 139 L HA -0.081 4.259 4.340 0.000 0.000 0.206 139 L C 2.043 178.989 176.870 0.127 0.000 1.074 139 L CA 1.962 56.849 54.840 0.078 0.000 0.745 139 L CB -0.918 41.173 42.059 0.053 0.000 0.898 139 L HN 0.380 nan 8.230 nan 0.000 0.433 140 H N -1.189 117.891 119.070 0.015 0.000 2.421 140 H HA -0.126 4.430 4.556 0.000 0.000 0.298 140 H C 2.267 177.604 175.328 0.014 0.000 1.087 140 H CA 1.565 57.620 56.048 0.013 0.000 1.330 140 H CB 0.195 29.965 29.762 0.013 0.000 1.388 140 H HN 0.418 nan 8.280 nan 0.000 0.526 141 I N 0.616 121.229 120.570 0.071 0.000 2.163 141 I HA -0.253 3.917 4.170 0.000 0.000 0.240 141 I C 2.364 178.490 176.117 0.015 0.000 1.081 141 I CA 0.859 62.157 61.300 -0.004 0.000 1.353 141 I CB -0.205 37.843 38.000 0.080 0.000 1.054 141 I HN 0.364 nan 8.210 nan 0.000 0.407 142 Q N 0.358 120.192 119.800 0.057 0.000 2.170 142 Q HA -0.228 4.112 4.340 0.000 0.000 0.203 142 Q C 2.131 178.134 176.000 0.005 0.000 0.976 142 Q CA 1.278 57.098 55.803 0.027 0.000 0.858 142 Q CB -0.544 28.223 28.738 0.048 0.000 0.907 142 Q HN 0.505 nan 8.270 nan 0.000 0.433 143 R N 0.798 121.324 120.500 0.044 0.000 2.073 143 R HA -0.140 4.201 4.340 0.000 0.000 0.234 143 R C 1.517 177.825 176.300 0.014 0.000 1.134 143 R CA 1.670 57.797 56.100 0.044 0.000 0.952 143 R CB -0.012 30.351 30.300 0.106 0.000 0.850 143 R HN 0.181 nan 8.270 nan 0.000 0.433 144 N N 0.113 118.822 118.700 0.015 0.000 2.084 144 N HA -0.129 4.612 4.740 0.000 0.000 0.190 144 N C 1.745 177.187 175.510 -0.113 0.000 1.030 144 N CA 1.513 54.534 53.050 -0.048 0.000 0.849 144 N CB -0.263 38.162 38.487 -0.104 0.000 1.012 144 N HN 0.015 nan 8.380 nan 0.000 0.423 145 V N 0.713 120.550 119.914 -0.128 0.000 2.343 145 V HA -0.246 3.875 4.120 0.000 0.000 0.247 145 V C 2.404 178.373 176.094 -0.208 0.000 1.051 145 V CA 1.564 63.756 62.300 -0.180 0.000 1.036 145 V CB -0.657 31.069 31.823 -0.162 0.000 0.654 145 V HN 0.278 nan 8.190 nan 0.000 0.451 146 Q N 0.845 120.556 119.800 -0.149 0.000 2.077 146 Q HA -0.285 4.055 4.340 0.000 0.000 0.206 146 Q C 2.122 178.032 176.000 -0.152 0.000 0.989 146 Q CA 2.385 58.100 55.803 -0.147 0.000 0.853 146 Q CB -0.477 28.214 28.738 -0.078 0.000 0.907 146 Q HN 0.547 nan 8.270 nan 0.000 0.418 147 K N -0.208 120.125 120.400 -0.112 0.000 2.113 147 K HA -0.142 4.178 4.320 0.000 0.000 0.208 147 K C 1.958 178.484 176.600 -0.124 0.000 1.047 147 K CA 1.497 57.728 56.287 -0.093 0.000 0.928 147 K CB -0.586 31.874 32.500 -0.066 0.000 0.716 147 K HN 0.400 nan 8.250 nan 0.000 0.446 148 L N 0.172 121.292 121.223 -0.173 0.000 2.072 148 L HA -0.142 4.198 4.340 0.000 0.000 0.205 148 L C 1.906 178.607 176.870 -0.282 0.000 1.079 148 L CA 1.453 56.179 54.840 -0.191 0.000 0.752 148 L CB -0.186 41.749 42.059 -0.205 0.000 0.906 148 L HN 0.121 nan 8.230 nan 0.000 0.436 149 K N -0.200 119.915 120.400 -0.476 0.000 2.057 149 K HA -0.168 4.152 4.320 0.000 0.000 0.207 149 K C 1.729 178.186 176.600 -0.238 0.000 1.049 149 K CA 1.633 57.505 56.287 -0.693 0.000 0.931 149 K CB -0.241 31.811 32.500 -0.747 0.000 0.714 149 K HN 0.381 nan 8.250 nan 0.000 0.440 150 D N 0.403 120.708 120.400 -0.157 0.000 2.087 150 D HA -0.141 4.499 4.640 0.000 0.000 0.192 150 D C 1.940 178.222 176.300 -0.030 0.000 0.993 150 D CA 1.575 55.536 54.000 -0.066 0.000 0.828 150 D CB -0.587 40.179 40.800 -0.057 0.000 0.968 150 D HN 0.138 nan 8.370 nan 0.000 0.448 151 T N 0.977 115.507 114.554 -0.040 0.000 2.699 151 T HA -0.133 4.217 4.350 0.000 0.000 0.268 151 T C 2.242 176.956 174.700 0.023 0.000 1.036 151 T CA 1.127 63.220 62.100 -0.011 0.000 1.147 151 T CB -0.425 68.431 68.868 -0.020 0.000 0.862 151 T HN -0.014 nan 8.240 nan 0.000 0.446 152 V N 1.297 121.241 119.914 0.050 0.000 2.358 152 V HA -0.147 3.973 4.120 0.000 0.000 0.246 152 V C 2.382 178.546 176.094 0.117 0.000 1.047 152 V CA 1.544 63.916 62.300 0.120 0.000 1.035 152 V CB -0.481 31.505 31.823 0.271 0.000 0.658 152 V HN 0.495 nan 8.190 nan 0.000 0.452 153 K N 0.288 120.760 120.400 0.119 0.000 2.057 153 K HA -0.138 4.183 4.320 0.000 0.000 0.206 153 K C 2.189 178.823 176.600 0.057 0.000 1.050 153 K CA 1.251 57.597 56.287 0.098 0.000 0.935 153 K CB -0.219 32.335 32.500 0.091 0.000 0.715 153 K HN 0.408 nan 8.250 nan 0.000 0.439 154 K N 0.828 121.252 120.400 0.040 0.000 2.148 154 K HA -0.042 4.278 4.320 0.000 0.000 0.204 154 K C 1.764 178.381 176.600 0.027 0.000 1.050 154 K CA 0.915 57.218 56.287 0.027 0.000 0.942 154 K CB -0.017 32.492 32.500 0.015 0.000 0.724 154 K HN 0.121 nan 8.250 nan 0.000 0.446 155 L N 0.410 121.652 121.223 0.033 0.000 2.599 155 L HA 0.062 4.402 4.340 0.000 0.000 0.230 155 L C 1.331 178.222 176.870 0.035 0.000 1.141 155 L CA 0.063 54.922 54.840 0.031 0.000 0.877 155 L CB -0.982 41.096 42.059 0.032 0.000 1.009 155 L HN 0.350 nan 8.230 nan 0.000 0.447 156 G N 1.390 110.214 108.800 0.040 0.000 2.614 156 G HA2 -0.486 3.475 3.960 0.000 0.000 0.303 156 G HA3 -0.486 3.475 3.960 0.000 0.000 0.303 156 G C 0.804 175.728 174.900 0.040 0.000 1.270 156 G CA 0.908 46.032 45.100 0.039 0.000 0.988 156 G HN 0.348 nan 8.290 nan 0.000 0.551 157 E N 0.499 120.718 120.200 0.033 0.000 2.086 157 E HA -0.200 4.150 4.350 0.000 0.000 0.205 157 E C 2.900 179.526 176.600 0.043 0.000 1.027 157 E CA 3.256 59.675 56.400 0.033 0.000 0.830 157 E CB -0.718 28.997 29.700 0.024 0.000 0.751 157 E HN 1.039 nan 8.360 nan 0.000 0.456 158 S N -1.317 114.408 115.700 0.042 0.000 2.481 158 S HA 0.050 4.520 4.470 0.000 0.000 0.231 158 S C 2.131 176.761 174.600 0.050 0.000 0.996 158 S CA 0.644 58.873 58.200 0.049 0.000 0.942 158 S CB -0.398 62.826 63.200 0.040 0.000 0.768 158 S HN 0.368 nan 8.310 nan 0.000 0.520 159 G N 1.632 110.461 108.800 0.048 0.000 2.408 159 G HA2 -0.109 3.851 3.960 0.000 0.000 0.217 159 G HA3 -0.109 3.851 3.960 0.000 0.000 0.217 159 G C 1.359 176.294 174.900 0.060 0.000 1.150 159 G CA 0.630 45.763 45.100 0.054 0.000 0.776 159 G HN 0.625 nan 8.290 nan 0.000 0.542 160 E N -0.120 120.113 120.200 0.056 0.000 2.150 160 E HA -0.030 4.320 4.350 0.000 0.000 0.193 160 E C 2.419 179.054 176.600 0.059 0.000 0.985 160 E CA 0.272 56.697 56.400 0.043 0.000 0.814 160 E CB 0.005 29.724 29.700 0.032 0.000 0.752 160 E HN 0.308 nan 8.360 nan 0.000 0.466 161 I N 1.435 122.054 120.570 0.083 0.000 2.353 161 I HA -0.220 3.950 4.170 0.000 0.000 0.248 161 I C 2.390 178.528 176.117 0.035 0.000 1.119 161 I CA 1.273 62.641 61.300 0.112 0.000 1.417 161 I CB -0.818 37.269 38.000 0.146 0.000 1.078 161 I HN 0.084 nan 8.210 nan 0.000 0.421 162 K N 1.684 122.101 120.400 0.028 0.000 2.026 162 K HA -0.152 4.169 4.320 0.000 0.000 0.208 162 K C 2.250 178.842 176.600 -0.014 0.000 1.048 162 K CA 1.659 57.949 56.287 0.004 0.000 0.929 162 K CB -0.062 32.447 32.500 0.016 0.000 0.713 162 K HN 0.167 nan 8.250 nan 0.000 0.439 163 A N 1.702 124.526 122.820 0.005 0.000 1.865 163 A HA -0.165 4.155 4.320 0.000 0.000 0.217 163 A C 2.146 179.702 177.584 -0.047 0.000 1.191 163 A CA 1.884 53.921 52.037 0.000 0.000 0.623 163 A CB -0.752 18.265 19.000 0.028 0.000 0.826 163 A HN 0.416 nan 8.150 nan 0.000 0.444 164 I N -0.277 120.251 120.570 -0.069 0.000 2.361 164 I HA -0.190 3.980 4.170 0.000 0.000 0.251 164 I C 2.522 178.518 176.117 -0.203 0.000 1.133 164 I CA 1.013 62.229 61.300 -0.139 0.000 1.413 164 I CB -0.614 37.280 38.000 -0.177 0.000 1.073 164 I HN 0.413 nan 8.210 nan 0.000 0.424 165 G N 0.108 108.805 108.800 -0.170 0.000 2.484 165 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 165 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 165 G C 1.383 176.190 174.900 -0.155 0.000 1.130 165 G CA 0.203 45.197 45.100 -0.176 0.000 0.784 165 G HN 0.421 nan 8.290 nan 0.000 0.543 166 E N -0.235 119.894 120.200 -0.119 0.000 2.463 166 E HA 0.242 4.592 4.350 0.000 0.000 0.193 166 E C 1.993 178.520 176.600 -0.122 0.000 1.041 166 E CA -0.415 55.922 56.400 -0.105 0.000 0.879 166 E CB 0.141 29.810 29.700 -0.051 0.000 0.997 166 E HN 0.356 nan 8.360 nan 0.000 0.478 167 L N 1.704 122.835 121.223 -0.153 0.000 2.129 167 L HA -0.249 4.091 4.340 0.000 0.000 0.212 167 L C 2.244 178.995 176.870 -0.197 0.000 1.087 167 L CA 1.317 56.079 54.840 -0.129 0.000 0.757 167 L CB -0.556 41.425 42.059 -0.130 0.000 0.896 167 L HN 0.278 nan 8.230 nan 0.000 0.434 168 D N 0.369 120.513 120.400 -0.427 0.000 2.144 168 D HA -0.221 4.420 4.640 0.000 0.000 0.199 168 D C 2.098 178.208 176.300 -0.317 0.000 0.984 168 D CA 1.353 54.874 54.000 -0.798 0.000 0.834 168 D CB -0.534 39.593 40.800 -1.121 0.000 0.955 168 D HN 0.347 nan 8.370 nan 0.000 0.465 169 L N -0.588 120.542 121.223 -0.155 0.000 2.240 169 L HA -0.009 4.332 4.340 0.000 0.000 0.211 169 L C 2.519 179.419 176.870 0.050 0.000 1.106 169 L CA 0.215 55.042 54.840 -0.022 0.000 0.793 169 L CB -0.282 41.774 42.059 -0.004 0.000 0.927 169 L HN 0.062 nan 8.230 nan 0.000 0.446 170 L N -0.497 120.753 121.223 0.046 0.000 2.044 170 L HA -0.190 4.151 4.340 0.000 0.000 0.205 170 L C 2.345 179.307 176.870 0.153 0.000 1.075 170 L CA 1.629 56.523 54.840 0.089 0.000 0.747 170 L CB -0.601 41.498 42.059 0.066 0.000 0.903 170 L HN 0.096 nan 8.230 nan 0.000 0.435 171 F N -0.079 119.882 119.950 0.019 0.000 2.126 171 F HA -0.255 4.272 4.527 0.000 0.000 0.299 171 F C 2.218 178.037 175.800 0.032 0.000 1.096 171 F CA 2.077 60.153 58.000 0.127 0.000 1.255 171 F CB -0.236 38.871 39.000 0.178 0.000 0.997 171 F HN 0.091 nan 8.300 nan 0.000 0.479 172 M N -0.764 119.035 119.600 0.331 0.000 2.175 172 M HA -0.185 4.295 4.480 0.000 0.000 0.264 172 M C 2.242 178.510 176.300 -0.053 0.000 1.063 172 M CA 1.620 57.009 55.300 0.148 0.000 1.119 172 M CB -0.404 32.287 32.600 0.152 0.000 1.377 172 M HN 0.042 nan 8.290 nan 0.000 0.415 173 S N 0.695 116.392 115.700 -0.005 0.000 2.383 173 S HA -0.024 4.447 4.470 0.000 0.000 0.227 173 S C 1.835 176.393 174.600 -0.069 0.000 1.026 173 S CA 0.965 59.160 58.200 -0.008 0.000 0.981 173 S CB -0.280 63.027 63.200 0.177 0.000 0.818 173 S HN 0.372 nan 8.310 nan 0.000 0.472 174 L N 1.159 122.317 121.223 -0.108 0.000 2.005 174 L HA -0.102 4.238 4.340 0.000 0.000 0.207 174 L C 2.761 179.352 176.870 -0.466 0.000 1.072 174 L CA 1.382 56.130 54.840 -0.155 0.000 0.744 174 L CB -0.444 41.603 42.059 -0.020 0.000 0.895 174 L HN 0.273 nan 8.230 nan 0.000 0.433 175 R N 0.347 120.239 120.500 -1.012 0.000 2.094 175 R HA -0.210 4.130 4.340 0.000 0.000 0.239 175 R C 2.105 178.075 176.300 -0.549 0.000 1.137 175 R CA 2.182 57.454 56.100 -1.380 0.000 0.943 175 R CB -0.241 29.291 30.300 -1.280 0.000 0.850 175 R HN 0.389 nan 8.270 nan 0.000 0.433 176 N N 0.442 118.938 118.700 -0.340 0.000 2.120 176 N HA -0.140 4.600 4.740 0.000 0.000 0.188 176 N C 1.639 177.060 175.510 -0.149 0.000 1.024 176 N CA 1.632 54.561 53.050 -0.202 0.000 0.852 176 N CB -0.437 37.945 38.487 -0.175 0.000 1.003 176 N HN 0.391 nan 8.380 nan 0.000 0.424 177 A N 0.203 122.946 122.820 -0.129 0.000 1.929 177 A HA -0.067 4.253 4.320 0.000 0.000 0.216 177 A C 2.410 179.978 177.584 -0.027 0.000 1.176 177 A CA 1.102 53.107 52.037 -0.053 0.000 0.628 177 A CB -0.590 18.418 19.000 0.014 0.000 0.816 177 A HN 0.443 nan 8.150 nan 0.000 0.444 178 c N -0.446 118.129 118.600 -0.042 0.000 2.590 178 c HA 0.342 4.912 4.570 0.000 0.000 0.272 178 c C 1.434 175.547 174.090 0.038 0.000 1.338 178 c CA -0.355 55.984 56.329 0.017 0.000 1.746 178 c CB -1.531 41.014 42.510 0.058 0.000 2.020 178 c HN 0.674 nan 8.230 nan 0.000 0.531 179 I N 0.000 120.573 120.570 0.005 0.000 2.984 179 I HA 0.000 4.170 4.170 0.000 0.000 0.288 179 I CA 0.000 61.326 61.300 0.043 0.000 1.566 179 I CB 0.000 38.021 38.000 0.036 0.000 1.214 179 I HN 0.000 nan 8.210 nan 0.000 0.494