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 3ag1_1_C DATA FIRST_RESID 3 DATA SEQUENCE HQTHAYHMVN PSPWPLTGAL SALLMTSGLT MWFHFNSMTL LMIGLTTNML DATA SEQUENCE TMYQWWRDVI RESTFQGHHT PAVQKGLRYG MILFIISEVL FFTGFFWAFY DATA SEQUENCE HSSLAPTPEL GGCWPPTGIH PLNPLEVPLL NTSVLLASGV SITWAHHSLM DATA SEQUENCE EGDRKHMLQA LFITITLGVY FTLLQASEYY EAPFTISDGV YGSTFFVATG DATA SEQUENCE FHGLHVIIGS TFLIVCFFRQ LKFHFTSNHH FGFEAAAWYW HFVDVVWLFL DATA SEQUENCE YVSIYWWGS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.309 175.328 -0.032 0.000 0.993 3 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 3 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 4 Q N 2.024 121.501 119.800 -0.538 0.000 2.306 4 Q HA 0.347 4.687 4.340 -0.000 0.000 0.241 4 Q C -0.363 175.239 176.000 -0.664 0.000 0.948 4 Q CA -0.056 55.427 55.803 -0.533 0.000 0.886 4 Q CB 1.494 29.845 28.738 -0.645 0.000 1.227 4 Q HN 0.625 nan 8.270 nan 0.000 0.457 5 T N -1.466 112.850 114.554 -0.396 0.000 3.380 5 T HA 0.235 4.585 4.350 -0.000 0.000 0.289 5 T C -0.631 173.984 174.700 -0.140 0.000 1.012 5 T CA -0.442 61.496 62.100 -0.269 0.000 0.944 5 T CB -0.591 68.198 68.868 -0.130 0.000 1.172 5 T HN 0.808 nan 8.240 nan 0.000 0.502 6 H N -1.100 117.944 119.070 -0.043 0.000 2.676 6 H HA 0.842 5.398 4.556 -0.000 0.000 0.352 6 H C 0.794 176.072 175.328 -0.083 0.000 1.193 6 H CA -1.043 54.999 56.048 -0.010 0.000 1.243 6 H CB 1.143 30.985 29.762 0.134 0.000 1.751 6 H HN 0.017 nan 8.280 nan 0.000 0.567 7 A N 0.439 123.231 122.820 -0.046 0.000 2.379 7 A HA 0.193 4.513 4.320 -0.000 0.000 0.236 7 A C -0.651 176.813 177.584 -0.200 0.000 1.272 7 A CA -0.232 51.695 52.037 -0.183 0.000 0.886 7 A CB -0.922 17.903 19.000 -0.292 0.000 0.962 7 A HN 0.507 nan 8.150 nan 0.000 0.504 8 Y N -1.065 119.499 120.300 0.440 0.000 2.458 8 Y HA 0.400 4.950 4.550 -0.000 0.000 0.322 8 Y C 0.682 176.792 175.900 0.350 0.000 1.259 8 Y CA -0.968 57.297 58.100 0.275 0.000 1.302 8 Y CB 0.515 39.017 38.460 0.069 0.000 1.314 8 Y HN 0.327 nan 8.280 nan 0.000 0.509 9 H N 2.531 121.787 119.070 0.310 0.000 2.519 9 H HA 0.337 4.893 4.556 -0.000 0.000 0.316 9 H C -1.008 174.393 175.328 0.121 0.000 1.065 9 H CA -1.041 55.115 56.048 0.181 0.000 1.264 9 H CB 0.627 30.466 29.762 0.129 0.000 1.413 9 H HN 0.417 nan 8.280 nan 0.000 0.465 10 M N 6.325 126.048 119.600 0.205 0.000 2.108 10 M HA 0.116 4.596 4.480 -0.000 0.000 0.347 10 M C -0.338 175.857 176.300 -0.175 0.000 1.326 10 M CA -0.571 54.740 55.300 0.018 0.000 1.126 10 M CB 0.751 33.413 32.600 0.103 0.000 1.606 10 M HN 0.288 nan 8.290 nan 0.000 0.462 11 V N 4.377 124.071 119.914 -0.366 0.000 2.775 11 V HA 0.137 4.257 4.120 -0.000 0.000 0.299 11 V C 0.833 176.823 176.094 -0.173 0.000 1.062 11 V CA -0.708 61.361 62.300 -0.385 0.000 1.063 11 V CB 0.448 32.044 31.823 -0.378 0.000 0.994 11 V HN 0.767 nan 8.190 nan 0.000 0.483 12 N N 3.355 121.985 118.700 -0.117 0.000 2.508 12 N HA 0.252 4.992 4.740 -0.000 0.000 0.264 12 N C -2.526 172.898 175.510 -0.142 0.000 1.216 12 N CA -1.075 51.922 53.050 -0.088 0.000 0.943 12 N CB 0.365 38.821 38.487 -0.053 0.000 1.113 12 N HN 0.518 nan 8.380 nan 0.000 0.447 13 P HA -0.016 nan 4.420 nan 0.000 0.264 13 P C -0.990 176.154 177.300 -0.261 0.000 1.183 13 P CA 0.321 63.314 63.100 -0.178 0.000 0.763 13 P CB 0.685 32.300 31.700 -0.141 0.000 0.807 14 S N 2.717 118.211 115.700 -0.343 0.000 2.538 14 S HA 0.525 4.995 4.470 -0.000 0.000 0.288 14 S C -1.845 172.385 174.600 -0.617 0.000 1.108 14 S CA -1.409 56.470 58.200 -0.535 0.000 0.971 14 S CB 1.076 63.945 63.200 -0.551 0.000 1.041 14 S HN 0.275 nan 8.310 nan 0.000 0.483 15 P HA 0.133 nan 4.420 nan 0.000 0.236 15 P C 0.671 177.676 177.300 -0.492 0.000 1.177 15 P CA 0.296 62.971 63.100 -0.710 0.000 0.773 15 P CB -0.020 31.157 31.700 -0.872 0.000 0.878 16 W N 0.881 122.006 121.300 -0.291 0.000 2.381 16 W HA 0.004 4.664 4.660 -0.000 0.000 0.301 16 W C -0.533 175.874 176.519 -0.187 0.000 1.205 16 W CA -0.026 57.159 57.345 -0.266 0.000 1.285 16 W CB -2.270 26.956 29.460 -0.389 0.000 1.133 16 W HN 0.100 nan 8.180 nan 0.000 0.521 17 P HA -0.276 nan 4.420 nan 0.000 0.217 17 P C 1.785 179.138 177.300 0.089 0.000 1.162 17 P CA 1.665 64.783 63.100 0.031 0.000 0.901 17 P CB -0.286 31.354 31.700 -0.100 0.000 0.793 18 L N -0.642 120.587 121.223 0.010 0.000 2.027 18 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 18 L C 2.285 179.197 176.870 0.069 0.000 1.074 18 L CA 2.732 57.582 54.840 0.017 0.000 0.745 18 L CB -1.891 40.146 42.059 -0.036 0.000 0.898 18 L HN 0.067 nan 8.230 nan 0.000 0.433 19 T N -3.581 111.042 114.554 0.115 0.000 2.867 19 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 19 T C 1.921 176.711 174.700 0.149 0.000 1.057 19 T CA 0.874 63.067 62.100 0.155 0.000 1.136 19 T CB -1.235 67.788 68.868 0.259 0.000 0.874 19 T HN 0.397 nan 8.240 nan 0.000 0.466 20 G N 0.853 109.767 108.800 0.191 0.000 2.421 20 G HA2 0.195 4.155 3.960 -0.000 0.000 0.217 20 G HA3 0.195 4.155 3.960 -0.000 0.000 0.217 20 G C 1.866 176.827 174.900 0.102 0.000 1.143 20 G CA 0.616 45.806 45.100 0.150 0.000 0.784 20 G HN 0.720 nan 8.290 nan 0.000 0.541 21 A N 0.654 123.537 122.820 0.105 0.000 1.898 21 A HA 0.173 4.493 4.320 -0.000 0.000 0.216 21 A C 2.373 179.992 177.584 0.058 0.000 1.181 21 A CA 0.958 53.039 52.037 0.074 0.000 0.620 21 A CB -0.372 18.668 19.000 0.066 0.000 0.819 21 A HN 0.326 nan 8.150 nan 0.000 0.442 22 L N 0.295 121.553 121.223 0.057 0.000 2.141 22 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 22 L C 2.945 179.842 176.870 0.045 0.000 1.094 22 L CA 1.482 56.350 54.840 0.046 0.000 0.763 22 L CB -0.382 41.704 42.059 0.045 0.000 0.908 22 L HN 0.618 nan 8.230 nan 0.000 0.437 23 S N 0.063 115.793 115.700 0.050 0.000 2.428 23 S HA -0.089 4.381 4.470 -0.000 0.000 0.230 23 S C 2.114 176.735 174.600 0.034 0.000 1.014 23 S CA 0.760 58.983 58.200 0.039 0.000 0.957 23 S CB -0.040 63.183 63.200 0.039 0.000 0.784 23 S HN 0.336 nan 8.310 nan 0.000 0.499 24 A N 1.891 124.735 122.820 0.041 0.000 1.873 24 A HA 0.119 4.439 4.320 -0.000 0.000 0.215 24 A C 2.196 179.807 177.584 0.046 0.000 1.186 24 A CA 1.469 53.532 52.037 0.043 0.000 0.616 24 A CB -1.033 17.994 19.000 0.046 0.000 0.823 24 A HN 0.579 nan 8.150 nan 0.000 0.442 25 L N 0.015 121.264 121.223 0.044 0.000 2.013 25 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 25 L C 2.260 179.155 176.870 0.041 0.000 1.073 25 L CA 1.943 56.809 54.840 0.043 0.000 0.753 25 L CB -0.474 41.607 42.059 0.037 0.000 0.890 25 L HN 0.427 nan 8.230 nan 0.000 0.432 26 L N -1.931 119.313 121.223 0.034 0.000 2.156 26 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 26 L C 2.513 179.398 176.870 0.025 0.000 1.095 26 L CA 1.154 56.011 54.840 0.027 0.000 0.770 26 L CB -0.433 41.638 42.059 0.020 0.000 0.914 26 L HN 0.327 nan 8.230 nan 0.000 0.439 27 M N -0.381 119.235 119.600 0.027 0.000 2.156 27 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 27 M C 2.495 178.817 176.300 0.036 0.000 1.067 27 M CA 2.252 57.565 55.300 0.021 0.000 1.131 27 M CB -0.410 32.206 32.600 0.027 0.000 1.368 27 M HN 0.412 nan 8.290 nan 0.000 0.416 28 T N -2.692 111.896 114.554 0.056 0.000 2.812 28 T HA -0.021 4.329 4.350 -0.000 0.000 0.264 28 T C 1.908 176.659 174.700 0.086 0.000 1.042 28 T CA 1.507 63.654 62.100 0.078 0.000 1.140 28 T CB -0.536 68.386 68.868 0.090 0.000 0.870 28 T HN 0.182 nan 8.240 nan 0.000 0.445 29 S N 1.518 117.264 115.700 0.077 0.000 2.374 29 S HA -0.016 4.454 4.470 -0.000 0.000 0.227 29 S C 2.361 177.017 174.600 0.094 0.000 1.037 29 S CA 1.370 59.622 58.200 0.086 0.000 1.024 29 S CB -1.098 62.137 63.200 0.059 0.000 0.861 29 S HN 0.790 nan 8.310 nan 0.000 0.456 30 G N 0.822 109.659 108.800 0.061 0.000 2.403 30 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.216 30 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.216 30 G C 1.340 176.274 174.900 0.057 0.000 1.154 30 G CA 0.287 45.419 45.100 0.052 0.000 0.784 30 G HN 0.429 nan 8.290 nan 0.000 0.538 31 L N 0.616 121.843 121.223 0.006 0.000 2.141 31 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 31 L C 3.129 179.912 176.870 -0.144 0.000 1.094 31 L CA 1.361 56.125 54.840 -0.126 0.000 0.763 31 L CB -0.375 41.586 42.059 -0.163 0.000 0.908 31 L HN 0.183 nan 8.230 nan 0.000 0.437 32 T N -0.980 113.636 114.554 0.103 0.000 2.777 32 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 32 T C 1.865 176.810 174.700 0.409 0.000 1.040 32 T CA 1.045 63.331 62.100 0.310 0.000 1.141 32 T CB -0.116 68.941 68.868 0.315 0.000 0.868 32 T HN 0.063 nan 8.240 nan 0.000 0.444 33 M N 0.099 119.919 119.600 0.366 0.000 2.108 33 M HA -0.024 4.456 4.480 -0.000 0.000 0.261 33 M C 1.804 178.340 176.300 0.394 0.000 1.066 33 M CA 1.129 56.699 55.300 0.450 0.000 1.107 33 M CB -0.905 31.858 32.600 0.272 0.000 1.356 33 M HN 0.470 nan 8.290 nan 0.000 0.406 34 W N -0.174 121.151 121.300 0.041 0.000 2.378 34 W HA -0.188 4.472 4.660 -0.000 0.000 0.313 34 W C 1.842 178.386 176.519 0.042 0.000 1.197 34 W CA 1.352 58.684 57.345 -0.023 0.000 1.304 34 W CB -0.830 28.526 29.460 -0.172 0.000 1.148 34 W HN 0.176 nan 8.180 nan 0.000 0.494 35 F N -0.741 119.120 119.950 -0.148 0.000 2.216 35 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 35 F C 2.432 177.867 175.800 -0.608 0.000 1.085 35 F CA 1.768 59.461 58.000 -0.513 0.000 1.326 35 F CB -1.214 37.487 39.000 -0.498 0.000 1.027 35 F HN 0.105 nan 8.300 nan 0.000 0.497 36 H N -4.050 114.990 119.070 -0.050 0.000 3.058 36 H HA 0.207 4.763 4.556 -0.000 0.000 0.258 36 H C 0.324 175.225 175.328 -0.711 0.000 1.015 36 H CA 0.399 56.180 56.048 -0.446 0.000 1.210 36 H CB 0.489 29.825 29.762 -0.711 0.000 1.481 36 H HN 0.170 nan 8.280 nan 0.000 0.492 37 F N 0.490 120.537 119.950 0.162 0.000 2.811 37 F HA 0.180 4.707 4.527 -0.000 0.000 0.342 37 F C 0.559 176.427 175.800 0.113 0.000 1.203 37 F CA -0.982 57.093 58.000 0.125 0.000 1.173 37 F CB 0.082 39.154 39.000 0.120 0.000 1.094 37 F HN -0.176 nan 8.300 nan 0.000 0.510 38 N N 2.683 121.484 118.700 0.168 0.000 2.913 38 N HA -0.248 4.492 4.740 -0.000 0.000 0.305 38 N C -0.391 175.271 175.510 0.254 0.000 1.084 38 N CA 1.003 54.158 53.050 0.175 0.000 0.811 38 N CB -0.301 38.249 38.487 0.104 0.000 0.984 38 N HN 0.367 nan 8.380 nan 0.000 0.605 39 S N 2.448 118.349 115.700 0.335 0.000 2.563 39 S HA 0.402 4.872 4.470 -0.000 0.000 0.279 39 S C 0.470 175.207 174.600 0.228 0.000 1.155 39 S CA -0.720 57.630 58.200 0.249 0.000 0.928 39 S CB 0.837 64.153 63.200 0.193 0.000 1.107 39 S HN 0.316 nan 8.310 nan 0.000 0.462 40 M N 2.999 122.657 119.600 0.096 0.000 2.383 40 M HA 0.105 4.585 4.480 -0.000 0.000 0.247 40 M C 1.389 177.657 176.300 -0.054 0.000 1.117 40 M CA 0.068 55.330 55.300 -0.063 0.000 0.995 40 M CB -0.147 32.330 32.600 -0.204 0.000 1.480 40 M HN 0.720 nan 8.290 nan 0.000 0.485 41 T N 1.344 115.900 114.554 0.003 0.000 2.643 41 T HA -0.100 4.250 4.350 -0.000 0.000 0.264 41 T C 1.784 176.477 174.700 -0.011 0.000 1.045 41 T CA 1.162 63.259 62.100 -0.004 0.000 1.155 41 T CB -0.135 68.743 68.868 0.015 0.000 0.863 41 T HN 0.351 nan 8.240 nan 0.000 0.420 42 L N 0.393 121.620 121.223 0.007 0.000 2.012 42 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 42 L C 2.496 179.359 176.870 -0.013 0.000 1.073 42 L CA 0.966 55.810 54.840 0.006 0.000 0.748 42 L CB -0.476 41.599 42.059 0.027 0.000 0.891 42 L HN 0.235 nan 8.230 nan 0.000 0.431 43 L N -0.618 120.585 121.223 -0.034 0.000 1.990 43 L HA -0.298 4.042 4.340 -0.000 0.000 0.213 43 L C 2.531 179.351 176.870 -0.083 0.000 1.072 43 L CA 2.006 56.800 54.840 -0.076 0.000 0.755 43 L CB -0.536 41.422 42.059 -0.168 0.000 0.889 43 L HN 0.191 nan 8.230 nan 0.000 0.432 44 M N -0.847 118.698 119.600 -0.091 0.000 2.080 44 M HA -0.206 4.274 4.480 -0.000 0.000 0.260 44 M C 2.408 178.680 176.300 -0.047 0.000 1.068 44 M CA 1.763 57.015 55.300 -0.079 0.000 1.109 44 M CB -1.173 31.384 32.600 -0.072 0.000 1.342 44 M HN 0.278 nan 8.290 nan 0.000 0.405 45 I N -0.498 120.053 120.570 -0.032 0.000 2.163 45 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 45 I C 2.522 178.632 176.117 -0.012 0.000 1.085 45 I CA 1.500 62.790 61.300 -0.017 0.000 1.347 45 I CB -1.027 36.969 38.000 -0.007 0.000 1.044 45 I HN 0.353 nan 8.210 nan 0.000 0.408 46 G N 0.982 109.775 108.800 -0.012 0.000 2.418 46 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 46 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 46 G C 1.711 176.606 174.900 -0.009 0.000 1.158 46 G CA 0.556 45.653 45.100 -0.003 0.000 0.771 46 G HN 0.271 nan 8.290 nan 0.000 0.545 47 L N 0.525 121.734 121.223 -0.024 0.000 2.042 47 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 47 L C 3.210 180.068 176.870 -0.021 0.000 1.076 47 L CA 1.631 56.456 54.840 -0.025 0.000 0.749 47 L CB -0.873 41.160 42.059 -0.043 0.000 0.893 47 L HN 0.182 nan 8.230 nan 0.000 0.432 48 T N -1.116 113.424 114.554 -0.024 0.000 2.674 48 T HA -0.195 4.155 4.350 -0.000 0.000 0.265 48 T C 1.925 176.617 174.700 -0.013 0.000 1.039 48 T CA 2.072 64.159 62.100 -0.022 0.000 1.150 48 T CB -0.538 68.317 68.868 -0.022 0.000 0.864 48 T HN 0.566 nan 8.240 nan 0.000 0.427 49 T N 0.598 115.150 114.554 -0.002 0.000 2.915 49 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 49 T C 1.846 176.549 174.700 0.005 0.000 1.071 49 T CA 1.412 63.519 62.100 0.012 0.000 1.132 49 T CB -0.515 68.371 68.868 0.029 0.000 0.878 49 T HN 0.339 nan 8.240 nan 0.000 0.479 50 N N 0.995 119.693 118.700 -0.004 0.000 2.106 50 N HA -0.054 4.686 4.740 -0.000 0.000 0.188 50 N C 2.013 177.499 175.510 -0.039 0.000 1.029 50 N CA 1.385 54.424 53.050 -0.018 0.000 0.848 50 N CB -0.320 38.159 38.487 -0.012 0.000 1.007 50 N HN 0.224 nan 8.380 nan 0.000 0.423 51 M N 0.174 119.760 119.600 -0.023 0.000 2.117 51 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 51 M C 2.122 178.414 176.300 -0.013 0.000 1.065 51 M CA 1.089 56.382 55.300 -0.012 0.000 1.114 51 M CB -1.269 31.326 32.600 -0.009 0.000 1.361 51 M HN 0.234 nan 8.290 nan 0.000 0.408 52 L N -0.222 120.982 121.223 -0.031 0.000 2.012 52 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 52 L C 2.571 179.353 176.870 -0.147 0.000 1.073 52 L CA 1.518 56.329 54.840 -0.047 0.000 0.748 52 L CB -1.140 40.897 42.059 -0.037 0.000 0.891 52 L HN 0.334 nan 8.230 nan 0.000 0.431 53 T N -0.583 113.889 114.554 -0.137 0.000 2.746 53 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 53 T C 1.922 176.439 174.700 -0.306 0.000 1.039 53 T CA 1.393 63.374 62.100 -0.198 0.000 1.142 53 T CB -0.142 68.731 68.868 0.007 0.000 0.866 53 T HN 0.233 nan 8.240 nan 0.000 0.444 54 M N -0.266 119.161 119.600 -0.287 0.000 2.132 54 M HA -0.039 4.441 4.480 -0.000 0.000 0.263 54 M C 2.210 178.335 176.300 -0.292 0.000 1.065 54 M CA 1.522 56.509 55.300 -0.522 0.000 1.122 54 M CB -0.466 31.911 32.600 -0.372 0.000 1.365 54 M HN 0.268 nan 8.290 nan 0.000 0.411 55 Y N 1.449 121.638 120.300 -0.185 0.000 2.128 55 Y HA -0.292 4.258 4.550 -0.000 0.000 0.284 55 Y C 2.258 178.051 175.900 -0.178 0.000 1.154 55 Y CA 1.990 60.034 58.100 -0.094 0.000 1.149 55 Y CB -0.334 38.067 38.460 -0.097 0.000 0.976 55 Y HN 0.240 nan 8.280 nan 0.000 0.505 56 Q N -1.389 118.058 119.800 -0.589 0.000 2.187 56 Q HA -0.178 4.162 4.340 -0.000 0.000 0.199 56 Q C 2.045 177.632 176.000 -0.688 0.000 0.957 56 Q CA 1.155 56.466 55.803 -0.820 0.000 0.857 56 Q CB -0.505 27.404 28.738 -1.383 0.000 0.929 56 Q HN 0.641 nan 8.270 nan 0.000 0.453 57 W N 0.155 120.914 121.300 -0.902 0.000 2.378 57 W HA -0.181 4.479 4.660 -0.000 0.000 0.313 57 W C 1.189 177.548 176.519 -0.266 0.000 1.197 57 W CA 1.037 58.065 57.345 -0.529 0.000 1.304 57 W CB -0.495 28.611 29.460 -0.590 0.000 1.148 57 W HN 0.280 nan 8.180 nan 0.000 0.494 58 W N 0.893 122.225 121.300 0.053 0.000 2.467 58 W HA -0.046 4.614 4.660 -0.000 0.000 0.275 58 W C 2.475 178.952 176.519 -0.071 0.000 1.239 58 W CA 1.136 58.474 57.345 -0.011 0.000 1.266 58 W CB -1.251 28.133 29.460 -0.126 0.000 1.112 58 W HN 0.031 nan 8.180 nan 0.000 0.576 59 R N 1.005 121.487 120.500 -0.031 0.000 2.083 59 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 59 R C 1.504 177.815 176.300 0.020 0.000 1.137 59 R CA 2.238 58.273 56.100 -0.108 0.000 0.951 59 R CB -0.472 29.603 30.300 -0.376 0.000 0.851 59 R HN -0.064 nan 8.270 nan 0.000 0.434 60 D N -0.052 120.390 120.400 0.071 0.000 2.178 60 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 60 D C 1.919 178.320 176.300 0.167 0.000 0.980 60 D CA 0.954 55.042 54.000 0.146 0.000 0.842 60 D CB -0.059 40.867 40.800 0.209 0.000 0.948 60 D HN 0.103 nan 8.370 nan 0.000 0.472 61 V N 0.839 120.897 119.914 0.241 0.000 2.427 61 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 61 V C 2.393 178.535 176.094 0.081 0.000 1.051 61 V CA 0.954 63.421 62.300 0.279 0.000 1.048 61 V CB -0.259 31.825 31.823 0.434 0.000 0.666 61 V HN 0.193 nan 8.190 nan 0.000 0.456 62 I N -0.495 120.077 120.570 0.003 0.000 2.252 62 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 62 I C 2.715 178.573 176.117 -0.431 0.000 1.102 62 I CA 1.440 62.605 61.300 -0.225 0.000 1.385 62 I CB -0.374 37.507 38.000 -0.198 0.000 1.064 62 I HN 0.201 nan 8.210 nan 0.000 0.414 63 R N 0.771 121.154 120.500 -0.196 0.000 2.083 63 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 63 R C 2.125 178.412 176.300 -0.021 0.000 1.137 63 R CA 1.629 57.698 56.100 -0.053 0.000 0.951 63 R CB -0.354 30.049 30.300 0.172 0.000 0.851 63 R HN 0.421 nan 8.270 nan 0.000 0.434 64 E N -0.125 120.099 120.200 0.039 0.000 2.265 64 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 64 E C 1.844 178.417 176.600 -0.045 0.000 0.996 64 E CA 1.582 58.060 56.400 0.130 0.000 0.832 64 E CB 0.154 30.011 29.700 0.262 0.000 0.756 64 E HN 0.403 nan 8.360 nan 0.000 0.491 65 S N -1.026 114.488 115.700 -0.311 0.000 2.811 65 S HA 0.036 4.506 4.470 -0.000 0.000 0.237 65 S C 2.107 176.457 174.600 -0.417 0.000 1.038 65 S CA 0.301 58.161 58.200 -0.567 0.000 0.881 65 S CB -0.155 62.394 63.200 -1.087 0.000 0.815 65 S HN -0.017 nan 8.310 nan 0.000 0.582 66 T N 1.733 115.968 114.554 -0.531 0.000 2.857 66 T HA 0.225 4.575 4.350 -0.000 0.000 0.266 66 T C 1.164 175.711 174.700 -0.254 0.000 1.048 66 T CA 1.245 63.019 62.100 -0.544 0.000 1.139 66 T CB -0.441 67.853 68.868 -0.957 0.000 0.874 66 T HN 0.470 nan 8.240 nan 0.000 0.455 67 F N 0.470 120.307 119.950 -0.190 0.000 2.505 67 F HA 0.201 4.728 4.527 -0.000 0.000 0.289 67 F C 2.523 178.259 175.800 -0.108 0.000 1.101 67 F CA -0.053 57.866 58.000 -0.135 0.000 1.446 67 F CB 0.157 39.095 39.000 -0.103 0.000 1.123 67 F HN 0.046 nan 8.300 nan 0.000 0.564 68 Q N -0.113 119.712 119.800 0.043 0.000 2.317 68 Q HA 0.236 4.576 4.340 -0.000 0.000 0.220 68 Q C 1.280 177.131 176.000 -0.248 0.000 0.873 68 Q CA 0.473 56.237 55.803 -0.065 0.000 0.936 68 Q CB 1.366 30.119 28.738 0.025 0.000 1.105 68 Q HN 0.428 nan 8.270 nan 0.000 0.520 69 G N 1.156 109.847 108.800 -0.181 0.000 2.147 69 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 69 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 69 G C 0.368 175.166 174.900 -0.169 0.000 1.005 69 G CA 0.344 45.347 45.100 -0.162 0.000 0.713 69 G HN 0.454 nan 8.290 nan 0.000 0.515 70 H N -0.289 118.734 119.070 -0.077 0.000 2.548 70 H HA 0.049 4.605 4.556 -0.000 0.000 0.268 70 H C 0.789 176.193 175.328 0.126 0.000 0.975 70 H CA 0.655 56.642 56.048 -0.100 0.000 1.195 70 H CB 0.270 29.696 29.762 -0.560 0.000 1.397 70 H HN 0.693 nan 8.280 nan 0.000 0.572 71 H N 2.381 121.511 119.070 0.100 0.000 2.923 71 H HA 0.059 4.615 4.556 -0.000 0.000 0.251 71 H C 0.617 176.035 175.328 0.150 0.000 1.741 71 H CA -0.455 55.694 56.048 0.168 0.000 1.387 71 H CB 0.133 30.062 29.762 0.278 0.000 1.740 71 H HN 0.232 nan 8.280 nan 0.000 0.544 72 T N -0.336 114.311 114.554 0.155 0.000 2.748 72 T HA -0.003 4.347 4.350 -0.000 0.000 0.304 72 T C -1.458 173.234 174.700 -0.013 0.000 1.041 72 T CA -1.621 60.509 62.100 0.050 0.000 1.033 72 T CB 0.997 69.859 68.868 -0.011 0.000 0.995 72 T HN 0.159 nan 8.240 nan 0.000 0.536 73 P HA -0.038 nan 4.420 nan 0.000 0.218 73 P C 1.594 178.851 177.300 -0.071 0.000 1.148 73 P CA 1.429 64.478 63.100 -0.085 0.000 0.822 73 P CB -0.345 31.315 31.700 -0.066 0.000 0.784 74 A N -0.695 122.079 122.820 -0.076 0.000 1.898 74 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 74 A C 2.338 179.947 177.584 0.042 0.000 1.181 74 A CA 1.684 53.693 52.037 -0.046 0.000 0.620 74 A CB -1.606 17.221 19.000 -0.288 0.000 0.819 74 A HN 0.030 nan 8.150 nan 0.000 0.442 75 V N -0.091 119.826 119.914 0.004 0.000 2.343 75 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 75 V C 2.711 178.733 176.094 -0.119 0.000 1.051 75 V CA 2.292 64.602 62.300 0.017 0.000 1.036 75 V CB -0.763 31.060 31.823 0.000 0.000 0.654 75 V HN 0.723 nan 8.190 nan 0.000 0.451 76 Q N -0.313 119.398 119.800 -0.148 0.000 2.084 76 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 76 Q C 2.466 178.272 176.000 -0.324 0.000 0.978 76 Q CA 1.534 57.182 55.803 -0.258 0.000 0.844 76 Q CB -0.078 28.525 28.738 -0.225 0.000 0.898 76 Q HN 0.470 nan 8.270 nan 0.000 0.426 77 K N -0.439 119.841 120.400 -0.201 0.000 2.059 77 K HA -0.183 4.137 4.320 -0.000 0.000 0.212 77 K C 1.968 178.441 176.600 -0.212 0.000 1.050 77 K CA 1.438 57.590 56.287 -0.224 0.000 0.927 77 K CB -0.585 31.869 32.500 -0.076 0.000 0.714 77 K HN 0.400 nan 8.250 nan 0.000 0.447 78 G N 1.401 110.192 108.800 -0.015 0.000 2.446 78 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 78 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 78 G C 1.646 176.550 174.900 0.007 0.000 1.168 78 G CA 0.710 45.873 45.100 0.106 0.000 0.771 78 G HN 0.194 nan 8.290 nan 0.000 0.551 79 L N -0.208 120.907 121.223 -0.181 0.000 2.083 79 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 79 L C 3.209 179.926 176.870 -0.255 0.000 1.083 79 L CA 1.049 55.739 54.840 -0.249 0.000 0.752 79 L CB -0.342 41.418 42.059 -0.499 0.000 0.899 79 L HN 0.177 nan 8.230 nan 0.000 0.433 80 R N -1.002 119.223 120.500 -0.459 0.000 2.080 80 R HA -0.213 4.127 4.340 -0.000 0.000 0.236 80 R C 2.332 178.752 176.300 0.200 0.000 1.137 80 R CA 1.841 57.947 56.100 0.010 0.000 0.943 80 R CB -0.612 29.635 30.300 -0.088 0.000 0.846 80 R HN 0.239 nan 8.270 nan 0.000 0.431 81 Y N 0.174 120.562 120.300 0.147 0.000 2.181 81 Y HA -0.109 4.441 4.550 -0.000 0.000 0.288 81 Y C 2.654 178.657 175.900 0.172 0.000 1.146 81 Y CA 1.307 59.489 58.100 0.136 0.000 1.164 81 Y CB -1.130 37.377 38.460 0.078 0.000 0.982 81 Y HN 0.191 nan 8.280 nan 0.000 0.515 82 G N -0.592 108.403 108.800 0.325 0.000 2.440 82 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.218 82 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.218 82 G C 1.715 176.826 174.900 0.352 0.000 1.154 82 G CA 1.367 46.633 45.100 0.278 0.000 0.767 82 G HN 0.325 nan 8.290 nan 0.000 0.552 83 M N 0.330 120.198 119.600 0.447 0.000 2.123 83 M HA 0.231 4.711 4.480 -0.000 0.000 0.263 83 M C 2.349 178.966 176.300 0.527 0.000 1.069 83 M CA 1.044 56.681 55.300 0.561 0.000 1.133 83 M CB -0.429 32.629 32.600 0.763 0.000 1.356 83 M HN 0.206 nan 8.290 nan 0.000 0.415 84 I N -0.268 120.568 120.570 0.444 0.000 2.163 84 I HA -0.357 3.813 4.170 -0.000 0.000 0.243 84 I C 2.108 178.334 176.117 0.181 0.000 1.085 84 I CA 1.392 62.826 61.300 0.225 0.000 1.347 84 I CB -0.510 37.564 38.000 0.123 0.000 1.044 84 I HN 0.306 nan 8.210 nan 0.000 0.408 85 L N -0.631 120.724 121.223 0.221 0.000 2.042 85 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 85 L C 2.515 179.492 176.870 0.177 0.000 1.076 85 L CA 1.375 56.316 54.840 0.168 0.000 0.749 85 L CB -0.707 41.452 42.059 0.167 0.000 0.893 85 L HN 0.227 nan 8.230 nan 0.000 0.432 86 F N 0.672 120.693 119.950 0.118 0.000 2.186 86 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 86 F C 2.234 178.068 175.800 0.057 0.000 1.090 86 F CA 1.218 59.278 58.000 0.100 0.000 1.307 86 F CB -0.172 38.908 39.000 0.133 0.000 1.019 86 F HN -0.112 nan 8.300 nan 0.000 0.489 87 I N 0.089 120.602 120.570 -0.095 0.000 2.286 87 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 87 I C 2.393 178.283 176.117 -0.378 0.000 1.115 87 I CA 1.388 62.453 61.300 -0.392 0.000 1.392 87 I CB -0.472 37.421 38.000 -0.178 0.000 1.065 87 I HN 0.164 nan 8.210 nan 0.000 0.418 88 I N 0.570 121.043 120.570 -0.160 0.000 2.179 88 I HA -0.322 3.848 4.170 -0.000 0.000 0.242 88 I C 2.804 178.868 176.117 -0.088 0.000 1.088 88 I CA 1.835 63.079 61.300 -0.093 0.000 1.357 88 I CB -0.370 37.613 38.000 -0.029 0.000 1.051 88 I HN 0.332 nan 8.210 nan 0.000 0.409 89 S N 0.194 115.829 115.700 -0.108 0.000 2.399 89 S HA -0.198 4.272 4.470 -0.000 0.000 0.231 89 S C 1.818 176.373 174.600 -0.076 0.000 1.022 89 S CA 1.086 59.242 58.200 -0.073 0.000 0.983 89 S CB -0.403 62.767 63.200 -0.051 0.000 0.803 89 S HN 0.442 nan 8.310 nan 0.000 0.480 90 E N 0.779 120.839 120.200 -0.233 0.000 2.152 90 E HA -0.023 4.327 4.350 -0.000 0.000 0.192 90 E C 2.249 179.039 176.600 0.317 0.000 0.983 90 E CA 0.999 57.372 56.400 -0.044 0.000 0.818 90 E CB -0.314 29.155 29.700 -0.385 0.000 0.758 90 E HN 0.473 nan 8.360 nan 0.000 0.467 91 V N 1.844 121.850 119.914 0.152 0.000 2.295 91 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 91 V C 2.418 178.648 176.094 0.226 0.000 1.049 91 V CA 1.225 63.678 62.300 0.254 0.000 1.024 91 V CB -0.380 31.487 31.823 0.073 0.000 0.648 91 V HN 0.285 nan 8.190 nan 0.000 0.447 92 L N -1.179 120.131 121.223 0.144 0.000 2.141 92 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 92 L C 2.325 179.294 176.870 0.165 0.000 1.094 92 L CA 2.003 56.917 54.840 0.123 0.000 0.763 92 L CB -1.195 40.914 42.059 0.083 0.000 0.908 92 L HN 0.405 nan 8.230 nan 0.000 0.437 93 F N 0.354 120.312 119.950 0.013 0.000 2.102 93 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 93 F C 2.355 178.103 175.800 -0.086 0.000 1.105 93 F CA 1.449 59.393 58.000 -0.094 0.000 1.239 93 F CB -0.609 38.321 39.000 -0.116 0.000 0.991 93 F HN -0.072 nan 8.300 nan 0.000 0.474 94 F N 0.176 120.216 119.950 0.150 0.000 2.259 94 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 94 F C 2.465 178.418 175.800 0.255 0.000 1.088 94 F CA 1.670 59.793 58.000 0.206 0.000 1.358 94 F CB -0.945 38.252 39.000 0.328 0.000 1.040 94 F HN -0.145 nan 8.300 nan 0.000 0.505 95 T N -0.640 114.113 114.554 0.331 0.000 2.737 95 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 95 T C 2.315 177.159 174.700 0.241 0.000 1.040 95 T CA 1.412 63.675 62.100 0.271 0.000 1.142 95 T CB -0.946 68.001 68.868 0.131 0.000 0.861 95 T HN 0.473 nan 8.240 nan 0.000 0.456 96 G N 0.329 109.097 108.800 -0.053 0.000 2.422 96 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.218 96 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.218 96 G C 1.148 175.883 174.900 -0.276 0.000 1.146 96 G CA 0.413 45.367 45.100 -0.244 0.000 0.769 96 G HN 0.485 nan 8.290 nan 0.000 0.547 97 F N -0.369 119.567 119.950 -0.023 0.000 2.293 97 F HA 0.271 4.798 4.527 -0.000 0.000 0.297 97 F C 2.168 177.987 175.800 0.032 0.000 1.089 97 F CA 0.067 58.030 58.000 -0.061 0.000 1.377 97 F CB -0.443 38.438 39.000 -0.197 0.000 1.051 97 F HN 0.053 nan 8.300 nan 0.000 0.511 98 F N -1.512 118.619 119.950 0.301 0.000 2.259 98 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 98 F C 2.264 178.316 175.800 0.420 0.000 1.088 98 F CA 0.838 59.023 58.000 0.308 0.000 1.358 98 F CB -0.662 38.504 39.000 0.276 0.000 1.040 98 F HN 0.044 nan 8.300 nan 0.000 0.505 99 W N 1.369 122.856 121.300 0.312 0.000 2.355 99 W HA -0.177 4.483 4.660 -0.000 0.000 0.309 99 W C 2.382 178.998 176.519 0.161 0.000 1.206 99 W CA 1.898 59.367 57.345 0.207 0.000 1.284 99 W CB -1.032 28.474 29.460 0.077 0.000 1.145 99 W HN -0.004 nan 8.180 nan 0.000 0.502 100 A N -0.025 122.995 122.820 0.333 0.000 1.908 100 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 100 A C 2.048 179.748 177.584 0.192 0.000 1.181 100 A CA 1.795 53.932 52.037 0.167 0.000 0.627 100 A CB -1.572 17.480 19.000 0.088 0.000 0.818 100 A HN 0.356 nan 8.150 nan 0.000 0.445 101 F N -0.820 119.155 119.950 0.042 0.000 2.113 101 F HA -0.161 4.366 4.527 -0.000 0.000 0.297 101 F C 2.132 177.804 175.800 -0.213 0.000 1.103 101 F CA 1.695 59.608 58.000 -0.146 0.000 1.248 101 F CB -0.540 38.273 39.000 -0.312 0.000 0.999 101 F HN 0.302 nan 8.300 nan 0.000 0.475 102 Y N -0.751 119.508 120.300 -0.068 0.000 2.224 102 Y HA -0.263 4.287 4.550 -0.000 0.000 0.289 102 Y C 2.700 178.465 175.900 -0.225 0.000 1.146 102 Y CA 1.804 59.752 58.100 -0.252 0.000 1.182 102 Y CB -0.814 37.602 38.460 -0.073 0.000 0.983 102 Y HN 0.265 nan 8.280 nan 0.000 0.524 103 H N -0.493 118.622 119.070 0.075 0.000 2.289 103 H HA -0.181 4.375 4.556 -0.000 0.000 0.296 103 H C 2.215 177.484 175.328 -0.099 0.000 1.091 103 H CA 2.324 58.411 56.048 0.066 0.000 1.274 103 H CB -0.166 29.689 29.762 0.154 0.000 1.364 103 H HN 0.116 nan 8.280 nan 0.000 0.490 104 S N -0.937 114.698 115.700 -0.107 0.000 2.406 104 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 104 S C 2.261 176.572 174.600 -0.482 0.000 1.020 104 S CA 0.975 59.082 58.200 -0.156 0.000 0.965 104 S CB -0.152 63.010 63.200 -0.063 0.000 0.798 104 S HN 0.697 nan 8.310 nan 0.000 0.488 105 S N 1.202 116.332 115.700 -0.950 0.000 2.470 105 S HA 0.238 4.708 4.470 -0.000 0.000 0.222 105 S C 1.622 175.897 174.600 -0.542 0.000 1.024 105 S CA 0.002 57.353 58.200 -1.414 0.000 0.931 105 S CB -0.465 61.249 63.200 -2.477 0.000 0.791 105 S HN 0.387 nan 8.310 nan 0.000 0.513 106 L N 1.050 122.106 121.223 -0.278 0.000 2.418 106 L HA 0.365 4.705 4.340 -0.000 0.000 0.218 106 L C 1.131 177.941 176.870 -0.100 0.000 1.125 106 L CA 0.623 55.420 54.840 -0.072 0.000 0.835 106 L CB -0.155 41.871 42.059 -0.056 0.000 0.953 106 L HN 0.474 nan 8.230 nan 0.000 0.454 107 A N 0.328 123.052 122.820 -0.161 0.000 3.127 107 A HA 0.513 4.833 4.320 -0.000 0.000 0.319 107 A C -2.554 174.996 177.584 -0.058 0.000 1.104 107 A CA -1.014 50.960 52.037 -0.105 0.000 0.802 107 A CB -0.128 18.782 19.000 -0.151 0.000 1.193 107 A HN -0.144 nan 8.150 nan 0.000 0.479 108 P HA 0.252 nan 4.420 nan 0.000 0.268 108 P C 0.634 177.978 177.300 0.073 0.000 1.204 108 P CA 0.471 63.640 63.100 0.115 0.000 0.768 108 P CB 0.861 32.682 31.700 0.201 0.000 0.842 109 T N 0.449 115.051 114.554 0.081 0.000 2.862 109 T HA 0.327 4.677 4.350 -0.000 0.000 0.276 109 T C -1.854 172.870 174.700 0.040 0.000 0.974 109 T CA -1.952 60.179 62.100 0.051 0.000 0.966 109 T CB 0.303 69.205 68.868 0.058 0.000 1.072 109 T HN 0.071 nan 8.240 nan 0.000 0.538 110 P HA -0.059 nan 4.420 nan 0.000 0.216 110 P C 1.125 178.432 177.300 0.010 0.000 1.150 110 P CA 1.025 64.133 63.100 0.014 0.000 0.837 110 P CB -0.034 31.672 31.700 0.010 0.000 0.786 111 E N -0.953 119.257 120.200 0.017 0.000 2.265 111 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 111 E C 1.693 178.293 176.600 0.001 0.000 0.996 111 E CA 0.763 57.169 56.400 0.010 0.000 0.832 111 E CB -0.695 29.015 29.700 0.016 0.000 0.756 111 E HN 0.283 nan 8.360 nan 0.000 0.491 112 L N -1.501 119.727 121.223 0.008 0.000 2.446 112 L HA 0.181 4.521 4.340 -0.000 0.000 0.219 112 L C 1.355 178.201 176.870 -0.041 0.000 1.116 112 L CA 0.577 55.408 54.840 -0.014 0.000 0.844 112 L CB 0.104 42.184 42.059 0.034 0.000 0.970 112 L HN 0.394 nan 8.230 nan 0.000 0.457 113 G N -0.957 107.830 108.800 -0.023 0.000 2.168 113 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.197 113 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.197 113 G C 0.857 175.750 174.900 -0.013 0.000 0.997 113 G CA -0.116 44.965 45.100 -0.031 0.000 0.658 113 G HN 0.492 nan 8.290 nan 0.000 0.513 114 G N -1.205 107.600 108.800 0.010 0.000 2.225 114 G HA2 0.011 3.971 3.960 -0.000 0.000 0.267 114 G HA3 0.011 3.971 3.960 -0.000 0.000 0.267 114 G C 1.033 175.953 174.900 0.033 0.000 1.024 114 G CA 1.479 46.593 45.100 0.024 0.000 0.784 114 G HN 2.381 nan 8.290 nan 0.000 0.507 115 C N -3.331 115.992 119.300 0.039 0.000 3.236 115 C HA 0.909 5.369 4.460 -0.000 0.000 0.312 115 C C -0.311 174.752 174.990 0.121 0.000 1.374 115 C CA -1.804 57.244 59.018 0.050 0.000 1.455 115 C CB 2.004 29.734 27.740 -0.017 0.000 1.834 115 C HN 0.746 nan 8.230 nan 0.000 0.460 116 W N 2.319 123.555 121.300 -0.106 0.000 2.839 116 W HA 0.558 5.218 4.660 -0.000 0.000 0.334 116 W C -2.553 173.869 176.519 -0.161 0.000 1.064 116 W CA -1.642 55.630 57.345 -0.122 0.000 1.236 116 W CB 1.756 31.136 29.460 -0.133 0.000 1.405 116 W HN 0.768 nan 8.180 nan 0.000 0.478 117 P HA 0.205 nan 4.420 nan 0.000 0.269 117 P C -2.495 174.357 177.300 -0.746 0.000 1.215 117 P CA -0.814 61.615 63.100 -1.118 0.000 0.780 117 P CB -0.202 30.961 31.700 -0.895 0.000 0.898 118 P HA 0.016 nan 4.420 nan 0.000 0.269 118 P C -0.185 176.876 177.300 -0.398 0.000 1.217 118 P CA 0.188 63.021 63.100 -0.445 0.000 0.783 118 P CB -0.059 31.408 31.700 -0.389 0.000 0.898 119 T N 1.694 116.092 114.554 -0.260 0.000 2.891 119 T HA 0.261 4.611 4.350 -0.000 0.000 0.296 119 T C 1.453 175.991 174.700 -0.269 0.000 1.025 119 T CA 1.668 63.630 62.100 -0.230 0.000 1.149 119 T CB -0.597 68.187 68.868 -0.141 0.000 1.007 119 T HN 0.842 nan 8.240 nan 0.000 0.528 120 G N 2.602 111.214 108.800 -0.314 0.000 2.195 120 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.246 120 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.246 120 G C 0.155 174.743 174.900 -0.520 0.000 0.984 120 G CA -0.467 44.443 45.100 -0.316 0.000 0.633 120 G HN 0.631 nan 8.290 nan 0.000 0.525 121 I N 2.162 122.327 120.570 -0.675 0.000 2.385 121 I HA 0.376 4.546 4.170 -0.000 0.000 0.294 121 I C -0.101 175.456 176.117 -0.932 0.000 0.988 121 I CA -0.644 60.201 61.300 -0.759 0.000 1.265 121 I CB 1.106 38.475 38.000 -1.053 0.000 1.388 121 I HN 0.121 nan 8.210 nan 0.000 0.480 122 H N 6.037 124.946 119.070 -0.268 0.000 2.673 122 H HA 0.348 4.904 4.556 -0.000 0.000 0.293 122 H C -2.277 172.983 175.328 -0.113 0.000 1.065 122 H CA -1.816 54.130 56.048 -0.169 0.000 1.236 122 H CB 0.916 30.636 29.762 -0.069 0.000 1.389 122 H HN 0.228 nan 8.280 nan 0.000 0.481 123 P HA 0.040 nan 4.420 nan 0.000 0.271 123 P C 0.578 177.978 177.300 0.165 0.000 1.218 123 P CA -0.437 62.622 63.100 -0.069 0.000 0.780 123 P CB 1.033 32.677 31.700 -0.094 0.000 0.901 124 L N 1.974 123.379 121.223 0.303 0.000 2.516 124 L HA -0.000 4.340 4.340 -0.000 0.000 0.288 124 L C 1.214 178.234 176.870 0.249 0.000 1.246 124 L CA 0.209 55.224 54.840 0.291 0.000 0.844 124 L CB -0.137 42.173 42.059 0.419 0.000 1.106 124 L HN 0.462 nan 8.230 nan 0.000 0.509 125 N N 3.481 122.300 118.700 0.199 0.000 2.430 125 N HA 0.131 4.871 4.740 -0.000 0.000 0.265 125 N C -1.724 173.901 175.510 0.192 0.000 1.100 125 N CA -1.912 51.233 53.050 0.159 0.000 0.961 125 N CB 1.347 39.898 38.487 0.106 0.000 1.075 125 N HN 0.260 nan 8.380 nan 0.000 0.478 126 P HA -0.074 nan 4.420 nan 0.000 0.226 126 P C 1.017 178.407 177.300 0.151 0.000 1.153 126 P CA 0.445 63.657 63.100 0.187 0.000 0.777 126 P CB 0.479 32.185 31.700 0.009 0.000 0.794 127 L N -0.684 120.579 121.223 0.067 0.000 2.558 127 L HA 0.164 4.504 4.340 -0.000 0.000 0.225 127 L C 1.742 178.637 176.870 0.043 0.000 1.128 127 L CA 0.797 55.655 54.840 0.029 0.000 0.868 127 L CB -1.215 40.840 42.059 -0.007 0.000 1.006 127 L HN 0.031 nan 8.230 nan 0.000 0.454 128 E N -1.061 119.182 120.200 0.071 0.000 3.268 128 E HA 0.053 4.403 4.350 -0.000 0.000 0.447 128 E C 1.740 178.367 176.600 0.044 0.000 0.300 128 E CA 0.021 56.455 56.400 0.057 0.000 2.603 128 E CB 0.107 29.849 29.700 0.070 0.000 2.252 128 E HN -0.147 nan 8.360 nan 0.000 0.437 129 V N 1.811 121.753 119.914 0.047 0.000 2.392 129 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 129 V C -1.142 174.942 176.094 -0.017 0.000 1.059 129 V CA 2.004 64.303 62.300 -0.003 0.000 1.051 129 V CB -1.487 30.336 31.823 -0.001 0.000 0.658 129 V HN 0.369 nan 8.190 nan 0.000 0.455 130 P HA -0.136 nan 4.420 nan 0.000 0.218 130 P C 1.872 179.184 177.300 0.020 0.000 1.149 130 P CA 1.018 64.160 63.100 0.069 0.000 0.817 130 P CB -0.032 31.706 31.700 0.062 0.000 0.785 131 L N -0.828 120.399 121.223 0.006 0.000 2.093 131 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 131 L C 2.010 178.795 176.870 -0.142 0.000 1.085 131 L CA 1.583 56.337 54.840 -0.143 0.000 0.755 131 L CB -1.419 40.612 42.059 -0.046 0.000 0.904 131 L HN -0.119 nan 8.230 nan 0.000 0.435 132 L N -0.138 121.022 121.223 -0.104 0.000 2.056 132 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 132 L C 2.209 178.966 176.870 -0.189 0.000 1.078 132 L CA 1.687 56.453 54.840 -0.123 0.000 0.749 132 L CB -1.135 40.852 42.059 -0.119 0.000 0.901 132 L HN 0.323 nan 8.230 nan 0.000 0.433 133 N N -0.627 117.916 118.700 -0.261 0.000 2.149 133 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 133 N C 1.698 177.069 175.510 -0.231 0.000 1.019 133 N CA 1.940 54.772 53.050 -0.365 0.000 0.857 133 N CB -0.524 37.555 38.487 -0.679 0.000 0.997 133 N HN 0.462 nan 8.380 nan 0.000 0.426 134 T N 0.380 114.871 114.554 -0.106 0.000 2.708 134 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 134 T C 2.207 176.879 174.700 -0.046 0.000 1.037 134 T CA 1.703 63.818 62.100 0.024 0.000 1.146 134 T CB -0.392 68.375 68.868 -0.169 0.000 0.865 134 T HN 0.475 nan 8.240 nan 0.000 0.435 135 S N 1.427 117.084 115.700 -0.072 0.000 2.382 135 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 135 S C 2.180 176.782 174.600 0.003 0.000 1.027 135 S CA 1.080 59.263 58.200 -0.028 0.000 0.991 135 S CB -0.996 62.190 63.200 -0.023 0.000 0.823 135 S HN 0.283 nan 8.310 nan 0.000 0.469 136 V N 2.162 122.067 119.914 -0.016 0.000 2.282 136 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 136 V C 2.634 178.758 176.094 0.050 0.000 1.057 136 V CA 2.110 64.432 62.300 0.036 0.000 1.032 136 V CB -0.804 31.011 31.823 -0.013 0.000 0.645 136 V HN 0.490 nan 8.190 nan 0.000 0.447 137 L N -1.131 120.068 121.223 -0.040 0.000 2.095 137 L HA -0.089 4.251 4.340 -0.000 0.000 0.204 137 L C 2.386 179.263 176.870 0.012 0.000 1.080 137 L CA 1.149 55.934 54.840 -0.093 0.000 0.759 137 L CB -0.414 41.421 42.059 -0.372 0.000 0.914 137 L HN 0.296 nan 8.230 nan 0.000 0.439 138 L N -0.189 121.050 121.223 0.025 0.000 2.042 138 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 138 L C 2.862 179.797 176.870 0.109 0.000 1.076 138 L CA 1.307 56.189 54.840 0.070 0.000 0.749 138 L CB -0.753 41.337 42.059 0.052 0.000 0.893 138 L HN 0.250 nan 8.230 nan 0.000 0.432 139 A N -0.035 122.846 122.820 0.102 0.000 1.933 139 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 139 A C 2.510 180.197 177.584 0.171 0.000 1.175 139 A CA 1.865 53.976 52.037 0.124 0.000 0.628 139 A CB -0.647 18.420 19.000 0.112 0.000 0.814 139 A HN 0.522 nan 8.150 nan 0.000 0.444 140 S N -0.519 115.303 115.700 0.203 0.000 2.453 140 S HA 0.074 4.544 4.470 -0.000 0.000 0.231 140 S C 1.882 176.689 174.600 0.346 0.000 1.005 140 S CA 1.199 59.562 58.200 0.272 0.000 0.949 140 S CB -0.730 62.710 63.200 0.401 0.000 0.774 140 S HN 0.612 nan 8.310 nan 0.000 0.510 141 G N 1.081 110.077 108.800 0.328 0.000 2.448 141 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.218 141 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.218 141 G C 1.340 176.447 174.900 0.346 0.000 1.135 141 G CA 0.816 46.145 45.100 0.381 0.000 0.784 141 G HN 0.478 nan 8.290 nan 0.000 0.543 142 V N 1.797 121.866 119.914 0.257 0.000 2.323 142 V HA -0.164 3.956 4.120 -0.000 0.000 0.244 142 V C 3.240 179.510 176.094 0.294 0.000 1.041 142 V CA 2.262 64.706 62.300 0.239 0.000 1.025 142 V CB -0.394 31.531 31.823 0.170 0.000 0.656 142 V HN 0.583 nan 8.190 nan 0.000 0.451 143 S N -0.044 115.825 115.700 0.282 0.000 2.402 143 S HA -0.147 4.323 4.470 -0.000 0.000 0.229 143 S C 2.044 176.786 174.600 0.236 0.000 1.021 143 S CA 1.606 60.009 58.200 0.339 0.000 0.974 143 S CB -0.626 62.728 63.200 0.257 0.000 0.800 143 S HN 0.533 nan 8.310 nan 0.000 0.484 144 I N 1.708 122.386 120.570 0.180 0.000 2.546 144 I HA -0.141 4.029 4.170 -0.000 0.000 0.255 144 I C 1.980 178.268 176.117 0.285 0.000 1.163 144 I CA 1.311 62.689 61.300 0.131 0.000 1.457 144 I CB -0.370 37.610 38.000 -0.035 0.000 1.092 144 I HN 0.339 nan 8.210 nan 0.000 0.434 145 T N 0.011 114.787 114.554 0.370 0.000 2.812 145 T HA -0.225 4.125 4.350 -0.000 0.000 0.264 145 T C 1.322 176.347 174.700 0.542 0.000 1.042 145 T CA 1.307 63.696 62.100 0.480 0.000 1.140 145 T CB -0.502 68.623 68.868 0.428 0.000 0.870 145 T HN 0.611 nan 8.240 nan 0.000 0.445 146 W N 2.809 124.245 121.300 0.226 0.000 2.321 146 W HA -0.080 4.580 4.660 -0.000 0.000 0.306 146 W C 2.479 179.097 176.519 0.164 0.000 1.217 146 W CA 0.766 58.207 57.345 0.160 0.000 1.257 146 W CB -1.014 28.496 29.460 0.084 0.000 1.145 146 W HN 0.261 nan 8.180 nan 0.000 0.509 147 A N -0.906 121.909 122.820 -0.008 0.000 1.933 147 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 147 A C 2.130 179.623 177.584 -0.152 0.000 1.175 147 A CA 1.880 53.781 52.037 -0.227 0.000 0.628 147 A CB -1.414 17.500 19.000 -0.144 0.000 0.814 147 A HN 0.664 nan 8.150 nan 0.000 0.444 148 H N -1.842 117.233 119.070 0.008 0.000 2.326 148 H HA -0.136 4.420 4.556 -0.000 0.000 0.301 148 H C 2.059 177.281 175.328 -0.176 0.000 1.081 148 H CA 1.304 57.312 56.048 -0.067 0.000 1.334 148 H CB -0.095 29.791 29.762 0.205 0.000 1.385 148 H HN 0.631 nan 8.280 nan 0.000 0.504 149 H N -0.240 118.820 119.070 -0.016 0.000 2.353 149 H HA -0.086 4.470 4.556 -0.000 0.000 0.300 149 H C 2.540 177.852 175.328 -0.028 0.000 1.090 149 H CA 1.350 57.369 56.048 -0.048 0.000 1.327 149 H CB 0.080 29.887 29.762 0.076 0.000 1.383 149 H HN 0.329 nan 8.280 nan 0.000 0.508 150 S N 0.850 116.614 115.700 0.107 0.000 2.370 150 S HA -0.131 4.339 4.470 -0.000 0.000 0.226 150 S C 2.262 176.811 174.600 -0.084 0.000 1.033 150 S CA 0.927 59.154 58.200 0.045 0.000 1.011 150 S CB -0.356 62.834 63.200 -0.016 0.000 0.852 150 S HN 0.173 nan 8.310 nan 0.000 0.457 151 L N 1.614 122.695 121.223 -0.236 0.000 2.017 151 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 151 L C 2.136 178.886 176.870 -0.200 0.000 1.073 151 L CA 1.777 56.424 54.840 -0.322 0.000 0.745 151 L CB -0.619 41.047 42.059 -0.655 0.000 0.894 151 L HN 0.292 nan 8.230 nan 0.000 0.432 152 M N -0.949 118.529 119.600 -0.203 0.000 2.213 152 M HA -0.197 4.283 4.480 -0.000 0.000 0.263 152 M C 1.567 177.856 176.300 -0.019 0.000 1.062 152 M CA 1.642 56.887 55.300 -0.092 0.000 1.105 152 M CB -0.301 32.190 32.600 -0.182 0.000 1.385 152 M HN 0.298 nan 8.290 nan 0.000 0.417 153 E N -0.404 119.793 120.200 -0.005 0.000 2.476 153 E HA 0.122 4.472 4.350 -0.000 0.000 0.191 153 E C 0.962 177.581 176.600 0.033 0.000 1.064 153 E CA 0.224 56.644 56.400 0.034 0.000 0.866 153 E CB 0.149 29.889 29.700 0.065 0.000 0.952 153 E HN 0.652 nan 8.360 nan 0.000 0.492 154 G N 2.584 111.391 108.800 0.012 0.000 2.143 154 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.248 154 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.248 154 G C -0.167 174.743 174.900 0.016 0.000 0.991 154 G CA 0.347 45.459 45.100 0.020 0.000 0.689 154 G HN 0.317 nan 8.290 nan 0.000 0.522 155 D N -0.064 120.344 120.400 0.013 0.000 2.456 155 D HA 0.335 4.975 4.640 -0.000 0.000 0.219 155 D C 1.494 177.768 176.300 -0.045 0.000 1.126 155 D CA -0.638 53.381 54.000 0.032 0.000 0.890 155 D CB 0.414 41.298 40.800 0.139 0.000 1.025 155 D HN 0.389 nan 8.370 nan 0.000 0.511 156 R N 3.962 124.411 120.500 -0.084 0.000 2.075 156 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 156 R C 1.775 177.946 176.300 -0.215 0.000 1.126 156 R CA 1.036 57.036 56.100 -0.166 0.000 0.963 156 R CB 0.108 30.310 30.300 -0.164 0.000 0.858 156 R HN 0.256 nan 8.270 nan 0.000 0.435 157 K N -0.477 119.797 120.400 -0.210 0.000 2.057 157 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 157 K C 1.778 178.213 176.600 -0.275 0.000 1.049 157 K CA 1.919 58.043 56.287 -0.271 0.000 0.931 157 K CB -0.129 32.174 32.500 -0.329 0.000 0.714 157 K HN 0.431 nan 8.250 nan 0.000 0.440 158 H N -0.574 118.460 119.070 -0.060 0.000 2.462 158 H HA -0.047 4.509 4.556 -0.000 0.000 0.292 158 H C 2.003 177.111 175.328 -0.368 0.000 1.049 158 H CA 1.179 57.189 56.048 -0.063 0.000 1.334 158 H CB 0.184 30.065 29.762 0.198 0.000 1.404 158 H HN 0.153 nan 8.280 nan 0.000 0.544 159 M N 0.596 120.063 119.600 -0.222 0.000 2.077 159 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 159 M C 1.898 177.997 176.300 -0.335 0.000 1.070 159 M CA 1.541 56.626 55.300 -0.358 0.000 1.125 159 M CB -0.475 31.921 32.600 -0.341 0.000 1.339 159 M HN 0.338 nan 8.290 nan 0.000 0.409 160 L N -0.352 120.708 121.223 -0.272 0.000 2.083 160 L HA -0.253 4.087 4.340 -0.000 0.000 0.209 160 L C 2.603 179.480 176.870 0.012 0.000 1.083 160 L CA 1.348 56.082 54.840 -0.177 0.000 0.752 160 L CB -0.589 41.297 42.059 -0.287 0.000 0.899 160 L HN 0.453 nan 8.230 nan 0.000 0.433 161 Q N -0.525 119.208 119.800 -0.112 0.000 2.046 161 Q HA -0.197 4.143 4.340 -0.000 0.000 0.200 161 Q C 2.364 178.263 176.000 -0.169 0.000 0.975 161 Q CA 1.610 57.382 55.803 -0.053 0.000 0.836 161 Q CB -0.090 28.644 28.738 -0.007 0.000 0.896 161 Q HN 0.548 nan 8.270 nan 0.000 0.428 162 A N 0.509 122.925 122.820 -0.673 0.000 1.902 162 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 162 A C 1.931 179.346 177.584 -0.283 0.000 1.181 162 A CA 1.186 52.731 52.037 -0.820 0.000 0.623 162 A CB -0.653 17.458 19.000 -1.482 0.000 0.818 162 A HN 0.435 nan 8.150 nan 0.000 0.443 163 L N -1.550 119.563 121.223 -0.183 0.000 2.056 163 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 163 L C 2.152 178.983 176.870 -0.065 0.000 1.078 163 L CA 2.053 56.858 54.840 -0.059 0.000 0.749 163 L CB -0.948 41.147 42.059 0.059 0.000 0.901 163 L HN 0.441 nan 8.230 nan 0.000 0.433 164 F N 0.099 119.974 119.950 -0.124 0.000 2.102 164 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 164 F C 2.256 177.942 175.800 -0.191 0.000 1.105 164 F CA 1.886 59.732 58.000 -0.257 0.000 1.239 164 F CB -0.381 38.511 39.000 -0.180 0.000 0.991 164 F HN 0.077 nan 8.300 nan 0.000 0.474 165 I N -0.073 120.402 120.570 -0.158 0.000 2.151 165 I HA -0.397 3.773 4.170 -0.000 0.000 0.243 165 I C 2.262 178.252 176.117 -0.212 0.000 1.080 165 I CA 2.008 63.213 61.300 -0.160 0.000 1.339 165 I CB -0.967 37.079 38.000 0.077 0.000 1.039 165 I HN 0.195 nan 8.210 nan 0.000 0.409 166 T N 1.024 115.461 114.554 -0.196 0.000 2.684 166 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 166 T C 1.897 176.385 174.700 -0.353 0.000 1.036 166 T CA 1.542 63.503 62.100 -0.231 0.000 1.148 166 T CB -0.359 68.320 68.868 -0.314 0.000 0.863 166 T HN 0.245 nan 8.240 nan 0.000 0.436 167 I N 1.135 121.441 120.570 -0.441 0.000 2.226 167 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 167 I C 2.743 178.643 176.117 -0.361 0.000 1.100 167 I CA 1.149 62.179 61.300 -0.450 0.000 1.374 167 I CB -0.648 37.066 38.000 -0.477 0.000 1.057 167 I HN 0.234 nan 8.210 nan 0.000 0.413 168 T N 1.128 115.397 114.554 -0.475 0.000 2.788 168 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 168 T C 1.938 176.573 174.700 -0.108 0.000 1.044 168 T CA 1.219 63.100 62.100 -0.365 0.000 1.139 168 T CB -0.278 68.273 68.868 -0.528 0.000 0.867 168 T HN 0.239 nan 8.240 nan 0.000 0.454 169 L N 0.563 121.758 121.223 -0.046 0.000 2.083 169 L HA -0.008 4.332 4.340 -0.000 0.000 0.209 169 L C 2.987 179.982 176.870 0.209 0.000 1.083 169 L CA 1.285 56.211 54.840 0.143 0.000 0.752 169 L CB -0.890 41.250 42.059 0.135 0.000 0.899 169 L HN 0.354 nan 8.230 nan 0.000 0.433 170 G N -0.630 108.262 108.800 0.155 0.000 2.418 170 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 170 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 170 G C 1.588 176.621 174.900 0.221 0.000 1.158 170 G CA 0.826 46.090 45.100 0.275 0.000 0.771 170 G HN 0.187 nan 8.290 nan 0.000 0.545 171 V N -0.179 119.802 119.914 0.112 0.000 2.358 171 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 171 V C 2.295 178.497 176.094 0.180 0.000 1.047 171 V CA 1.512 63.873 62.300 0.102 0.000 1.035 171 V CB -0.616 31.212 31.823 0.008 0.000 0.658 171 V HN 0.465 nan 8.190 nan 0.000 0.452 172 Y N 0.352 120.665 120.300 0.022 0.000 2.224 172 Y HA -0.261 4.289 4.550 -0.000 0.000 0.289 172 Y C 2.222 178.135 175.900 0.022 0.000 1.146 172 Y CA 1.353 59.458 58.100 0.008 0.000 1.182 172 Y CB -0.693 37.766 38.460 -0.002 0.000 0.983 172 Y HN 0.333 nan 8.280 nan 0.000 0.524 173 F N 0.258 120.145 119.950 -0.106 0.000 2.102 173 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 173 F C 2.234 177.914 175.800 -0.200 0.000 1.105 173 F CA 2.350 60.187 58.000 -0.272 0.000 1.239 173 F CB -0.666 38.188 39.000 -0.243 0.000 0.991 173 F HN -0.083 nan 8.300 nan 0.000 0.474 174 T N 1.909 116.593 114.554 0.218 0.000 2.720 174 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 174 T C 2.057 176.722 174.700 -0.059 0.000 1.037 174 T CA 1.904 64.064 62.100 0.101 0.000 1.144 174 T CB -0.519 68.436 68.868 0.145 0.000 0.864 174 T HN 0.259 nan 8.240 nan 0.000 0.444 175 L N 0.256 121.467 121.223 -0.020 0.000 2.056 175 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 175 L C 2.498 179.309 176.870 -0.098 0.000 1.078 175 L CA 1.025 55.852 54.840 -0.021 0.000 0.749 175 L CB -0.677 41.422 42.059 0.066 0.000 0.901 175 L HN 0.241 nan 8.230 nan 0.000 0.433 176 L N -0.504 120.589 121.223 -0.215 0.000 2.042 176 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 176 L C 2.709 179.407 176.870 -0.286 0.000 1.076 176 L CA 1.218 55.882 54.840 -0.293 0.000 0.749 176 L CB -0.431 41.322 42.059 -0.509 0.000 0.893 176 L HN 0.293 nan 8.230 nan 0.000 0.432 177 Q N -0.199 119.340 119.800 -0.434 0.000 2.083 177 Q HA -0.082 4.258 4.340 -0.000 0.000 0.198 177 Q C 2.226 178.046 176.000 -0.299 0.000 0.969 177 Q CA 1.702 57.249 55.803 -0.426 0.000 0.838 177 Q CB -0.224 28.133 28.738 -0.636 0.000 0.900 177 Q HN 0.429 nan 8.270 nan 0.000 0.436 178 A N -0.352 122.340 122.820 -0.212 0.000 1.908 178 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 178 A C 2.250 179.889 177.584 0.092 0.000 1.181 178 A CA 2.048 54.044 52.037 -0.068 0.000 0.627 178 A CB -1.100 17.881 19.000 -0.030 0.000 0.818 178 A HN 0.479 nan 8.150 nan 0.000 0.445 179 S N -0.604 115.127 115.700 0.052 0.000 2.355 179 S HA -0.174 4.296 4.470 -0.000 0.000 0.222 179 S C 1.885 176.600 174.600 0.190 0.000 1.031 179 S CA 1.463 59.731 58.200 0.114 0.000 0.993 179 S CB -0.426 62.805 63.200 0.052 0.000 0.859 179 S HN 0.562 nan 8.310 nan 0.000 0.453 180 E N -0.085 120.212 120.200 0.161 0.000 2.077 180 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 180 E C 1.913 178.757 176.600 0.407 0.000 0.989 180 E CA 1.135 57.684 56.400 0.248 0.000 0.800 180 E CB -0.438 29.418 29.700 0.261 0.000 0.746 180 E HN 0.630 nan 8.360 nan 0.000 0.452 181 Y N 0.178 120.625 120.300 0.246 0.000 2.097 181 Y HA -0.268 4.282 4.550 -0.000 0.000 0.282 181 Y C 2.309 178.304 175.900 0.157 0.000 1.152 181 Y CA 1.058 59.341 58.100 0.306 0.000 1.136 181 Y CB -1.249 37.388 38.460 0.295 0.000 0.975 181 Y HN 0.198 nan 8.280 nan 0.000 0.498 182 Y N 0.998 121.427 120.300 0.214 0.000 2.181 182 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 182 Y C 2.082 178.003 175.900 0.035 0.000 1.146 182 Y CA 1.795 59.948 58.100 0.087 0.000 1.164 182 Y CB 0.043 38.547 38.460 0.072 0.000 0.982 182 Y HN 0.019 nan 8.280 nan 0.000 0.515 183 E N 0.725 120.934 120.200 0.014 0.000 2.358 183 E HA 0.091 4.441 4.350 -0.000 0.000 0.195 183 E C 0.680 177.191 176.600 -0.148 0.000 1.010 183 E CA 0.630 56.981 56.400 -0.082 0.000 0.856 183 E CB -0.447 29.280 29.700 0.045 0.000 0.795 183 E HN 0.399 nan 8.360 nan 0.000 0.504 184 A N 3.130 125.849 122.820 -0.169 0.000 2.488 184 A HA 0.164 4.484 4.320 -0.000 0.000 0.249 184 A C -1.321 175.999 177.584 -0.440 0.000 1.083 184 A CA -0.870 50.920 52.037 -0.412 0.000 0.768 184 A CB 0.162 18.764 19.000 -0.663 0.000 1.017 184 A HN -0.082 nan 8.150 nan 0.000 0.496 185 P HA 0.086 nan 4.420 nan 0.000 0.245 185 P C -0.345 176.913 177.300 -0.071 0.000 1.212 185 P CA 0.567 63.570 63.100 -0.163 0.000 0.774 185 P CB -0.351 31.336 31.700 -0.022 0.000 0.999 186 F N -1.028 118.916 119.950 -0.010 0.000 2.598 186 F HA 0.798 5.325 4.527 -0.000 0.000 0.327 186 F C 0.191 176.078 175.800 0.146 0.000 1.057 186 F CA -1.214 56.796 58.000 0.018 0.000 0.957 186 F CB 0.704 39.673 39.000 -0.051 0.000 1.278 186 F HN -0.274 nan 8.300 nan 0.000 0.484 187 T N -1.562 113.189 114.554 0.328 0.000 2.858 187 T HA 0.413 4.763 4.350 -0.000 0.000 0.285 187 T C 0.555 175.415 174.700 0.267 0.000 1.052 187 T CA -0.658 61.502 62.100 0.100 0.000 1.009 187 T CB 1.530 70.353 68.868 -0.076 0.000 1.241 187 T HN 0.947 nan 8.240 nan 0.000 0.542 188 I N 1.165 121.699 120.570 -0.060 0.000 2.454 188 I HA -0.129 4.041 4.170 -0.000 0.000 0.254 188 I C 2.170 178.369 176.117 0.137 0.000 1.156 188 I CA 1.733 63.129 61.300 0.160 0.000 1.433 188 I CB -0.074 37.918 38.000 -0.014 0.000 1.082 188 I HN 0.836 nan 8.210 nan 0.000 0.432 189 S N -1.231 114.507 115.700 0.064 0.000 2.593 189 S HA 0.028 4.498 4.470 -0.000 0.000 0.217 189 S C 0.561 175.204 174.600 0.072 0.000 0.966 189 S CA -0.187 58.041 58.200 0.047 0.000 0.914 189 S CB -0.328 62.872 63.200 0.000 0.000 0.776 189 S HN 0.294 nan 8.310 nan 0.000 0.523 190 D N 2.929 123.405 120.400 0.127 0.000 2.713 190 D HA 0.464 5.104 4.640 -0.000 0.000 0.229 190 D C 1.265 177.625 176.300 0.100 0.000 1.136 190 D CA 0.742 54.806 54.000 0.107 0.000 1.010 190 D CB -0.019 40.864 40.800 0.139 0.000 1.084 190 D HN 0.530 nan 8.370 nan 0.000 0.495 191 G N -0.071 108.777 108.800 0.081 0.000 2.641 191 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 191 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 191 G C 1.072 176.053 174.900 0.135 0.000 1.315 191 G CA -0.175 44.975 45.100 0.083 0.000 0.907 191 G HN 0.353 nan 8.290 nan 0.000 0.572 192 V N -0.024 119.985 119.914 0.157 0.000 2.626 192 V HA -0.016 4.104 4.120 -0.000 0.000 0.252 192 V C 2.176 178.447 176.094 0.295 0.000 1.067 192 V CA 2.869 65.302 62.300 0.223 0.000 1.081 192 V CB -0.823 31.147 31.823 0.245 0.000 0.686 192 V HN 0.695 nan 8.190 nan 0.000 0.468 193 Y N 1.267 121.629 120.300 0.104 0.000 2.114 193 Y HA -0.070 4.480 4.550 -0.000 0.000 0.284 193 Y C 2.316 178.240 175.900 0.039 0.000 1.143 193 Y CA 2.231 60.329 58.100 -0.003 0.000 1.135 193 Y CB -0.743 37.419 38.460 -0.496 0.000 0.980 193 Y HN 0.249 nan 8.280 nan 0.000 0.499 194 G N -1.350 107.603 108.800 0.254 0.000 2.422 194 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 194 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 194 G C 1.775 176.894 174.900 0.364 0.000 1.140 194 G CA 0.905 46.224 45.100 0.365 0.000 0.775 194 G HN 0.435 nan 8.290 nan 0.000 0.545 195 S N 0.570 116.422 115.700 0.253 0.000 2.348 195 S HA -0.172 4.298 4.470 -0.000 0.000 0.221 195 S C 2.790 177.503 174.600 0.189 0.000 1.033 195 S CA 2.160 60.490 58.200 0.217 0.000 1.010 195 S CB -0.602 62.702 63.200 0.173 0.000 0.891 195 S HN 0.708 nan 8.310 nan 0.000 0.442 196 T N -0.161 114.492 114.554 0.166 0.000 2.812 196 T HA -0.011 4.339 4.350 -0.000 0.000 0.264 196 T C 1.592 176.278 174.700 -0.023 0.000 1.042 196 T CA 0.877 63.051 62.100 0.124 0.000 1.140 196 T CB -0.734 68.286 68.868 0.253 0.000 0.870 196 T HN 0.277 nan 8.240 nan 0.000 0.445 197 F N 1.425 121.209 119.950 -0.277 0.000 2.046 197 F HA 0.001 4.528 4.527 -0.000 0.000 0.297 197 F C 1.877 177.471 175.800 -0.343 0.000 1.123 197 F CA 1.460 59.180 58.000 -0.467 0.000 1.199 197 F CB -0.444 38.130 39.000 -0.710 0.000 0.972 197 F HN 0.122 nan 8.300 nan 0.000 0.474 198 F N -0.884 119.211 119.950 0.241 0.000 2.293 198 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 198 F C 2.179 177.991 175.800 0.020 0.000 1.089 198 F CA 0.920 58.993 58.000 0.122 0.000 1.377 198 F CB -0.659 38.391 39.000 0.084 0.000 1.051 198 F HN -0.217 nan 8.300 nan 0.000 0.511 199 V N -0.117 119.879 119.914 0.136 0.000 2.307 199 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 199 V C 2.533 178.544 176.094 -0.138 0.000 1.045 199 V CA 1.805 64.103 62.300 -0.004 0.000 1.024 199 V CB -1.241 30.590 31.823 0.013 0.000 0.651 199 V HN 0.335 nan 8.190 nan 0.000 0.449 200 A N 0.897 123.597 122.820 -0.200 0.000 1.877 200 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 200 A C 2.494 180.090 177.584 0.019 0.000 1.186 200 A CA 2.608 54.522 52.037 -0.205 0.000 0.620 200 A CB -1.061 17.729 19.000 -0.351 0.000 0.822 200 A HN 0.625 nan 8.150 nan 0.000 0.443 201 T N -3.046 111.473 114.554 -0.058 0.000 2.951 201 T HA 0.114 4.464 4.350 -0.000 0.000 0.268 201 T C 1.818 176.760 174.700 0.405 0.000 1.073 201 T CA 1.443 63.652 62.100 0.181 0.000 1.134 201 T CB -0.545 68.342 68.868 0.031 0.000 0.884 201 T HN 0.378 nan 8.240 nan 0.000 0.479 202 G N 0.282 109.288 108.800 0.343 0.000 2.394 202 G HA2 0.000 3.960 3.960 -0.000 0.000 0.215 202 G HA3 0.000 3.960 3.960 -0.000 0.000 0.215 202 G C 1.174 176.204 174.900 0.216 0.000 1.165 202 G CA 0.217 45.517 45.100 0.332 0.000 0.784 202 G HN 0.459 nan 8.290 nan 0.000 0.535 203 F N 0.468 120.555 119.950 0.227 0.000 2.234 203 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 203 F C 2.453 178.611 175.800 0.596 0.000 1.087 203 F CA 1.316 59.502 58.000 0.310 0.000 1.340 203 F CB -0.307 38.686 39.000 -0.012 0.000 1.031 203 F HN 0.264 nan 8.300 nan 0.000 0.500 204 H N -0.335 119.125 119.070 0.650 0.000 2.357 204 H HA -0.071 4.485 4.556 -0.000 0.000 0.301 204 H C 2.378 177.945 175.328 0.399 0.000 1.082 204 H CA 1.514 57.844 56.048 0.470 0.000 1.342 204 H CB -0.566 29.346 29.762 0.249 0.000 1.389 204 H HN 0.308 nan 8.280 nan 0.000 0.511 205 G N 1.487 110.488 108.800 0.335 0.000 2.442 205 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 205 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 205 G C 1.843 176.855 174.900 0.186 0.000 1.141 205 G CA 0.821 46.060 45.100 0.233 0.000 0.763 205 G HN 0.440 nan 8.290 nan 0.000 0.554 206 L N -0.130 121.253 121.223 0.266 0.000 2.083 206 L HA 0.030 4.370 4.340 -0.000 0.000 0.209 206 L C 2.502 179.514 176.870 0.236 0.000 1.083 206 L CA 1.948 56.933 54.840 0.242 0.000 0.752 206 L CB -0.550 41.666 42.059 0.260 0.000 0.899 206 L HN 0.273 nan 8.230 nan 0.000 0.433 207 H N -1.742 117.476 119.070 0.246 0.000 2.428 207 H HA -0.007 4.549 4.556 -0.000 0.000 0.296 207 H C 2.211 177.622 175.328 0.138 0.000 1.062 207 H CA 1.459 57.675 56.048 0.280 0.000 1.350 207 H CB -0.226 29.698 29.762 0.269 0.000 1.403 207 H HN 0.184 nan 8.280 nan 0.000 0.533 208 V N 0.493 120.406 119.914 -0.003 0.000 2.343 208 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 208 V C 2.239 178.462 176.094 0.214 0.000 1.051 208 V CA 1.716 63.994 62.300 -0.038 0.000 1.036 208 V CB -0.440 31.239 31.823 -0.239 0.000 0.654 208 V HN 0.389 nan 8.190 nan 0.000 0.451 209 I N -0.509 120.168 120.570 0.179 0.000 2.315 209 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 209 I C 2.221 178.452 176.117 0.191 0.000 1.117 209 I CA 1.601 63.005 61.300 0.173 0.000 1.404 209 I CB -0.258 37.821 38.000 0.132 0.000 1.071 209 I HN 0.234 nan 8.210 nan 0.000 0.419 210 I N 0.586 121.285 120.570 0.214 0.000 2.252 210 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 210 I C 2.662 178.960 176.117 0.303 0.000 1.102 210 I CA 1.521 62.943 61.300 0.203 0.000 1.385 210 I CB -0.825 37.287 38.000 0.186 0.000 1.064 210 I HN 0.242 nan 8.210 nan 0.000 0.414 211 G N -0.031 109.088 108.800 0.532 0.000 2.418 211 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 211 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 211 G C 1.764 176.906 174.900 0.404 0.000 1.158 211 G CA 0.879 46.404 45.100 0.708 0.000 0.771 211 G HN 0.336 nan 8.290 nan 0.000 0.545 212 S N 0.389 116.280 115.700 0.319 0.000 2.368 212 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 212 S C 2.567 177.188 174.600 0.036 0.000 1.030 212 S CA 1.755 59.975 58.200 0.033 0.000 0.999 212 S CB -0.494 62.755 63.200 0.082 0.000 0.844 212 S HN 0.458 nan 8.310 nan 0.000 0.459 213 T N 2.126 116.750 114.554 0.115 0.000 2.746 213 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 213 T C 1.449 176.245 174.700 0.160 0.000 1.039 213 T CA 1.024 63.192 62.100 0.114 0.000 1.142 213 T CB -0.401 68.528 68.868 0.101 0.000 0.866 213 T HN 0.307 nan 8.240 nan 0.000 0.444 214 F N 1.929 121.839 119.950 -0.066 0.000 2.134 214 F HA 0.030 4.557 4.527 -0.000 0.000 0.299 214 F C 1.978 177.712 175.800 -0.109 0.000 1.097 214 F CA 0.616 58.533 58.000 -0.138 0.000 1.264 214 F CB -0.993 37.888 39.000 -0.198 0.000 1.001 214 F HN 0.105 nan 8.300 nan 0.000 0.479 215 L N -0.553 120.643 121.223 -0.045 0.000 2.083 215 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 215 L C 2.514 179.372 176.870 -0.019 0.000 1.083 215 L CA 1.203 55.932 54.840 -0.185 0.000 0.752 215 L CB -0.672 41.144 42.059 -0.405 0.000 0.899 215 L HN 0.081 nan 8.230 nan 0.000 0.433 216 I N -1.045 119.545 120.570 0.034 0.000 2.252 216 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 216 I C 2.435 178.721 176.117 0.282 0.000 1.102 216 I CA 0.807 62.174 61.300 0.112 0.000 1.385 216 I CB -0.152 37.922 38.000 0.124 0.000 1.064 216 I HN -0.021 nan 8.210 nan 0.000 0.414 217 V N 0.266 120.339 119.914 0.266 0.000 2.332 217 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 217 V C 2.561 178.809 176.094 0.257 0.000 1.055 217 V CA 1.977 64.448 62.300 0.285 0.000 1.038 217 V CB -0.627 31.335 31.823 0.232 0.000 0.651 217 V HN 0.580 nan 8.190 nan 0.000 0.450 218 C N -0.810 118.632 119.300 0.237 0.000 2.425 218 C HA -0.164 4.296 4.460 -0.000 0.000 0.277 218 C C 2.506 177.630 174.990 0.224 0.000 1.280 218 C CA 0.977 60.175 59.018 0.299 0.000 1.744 218 C CB -1.284 26.607 27.740 0.252 0.000 1.989 218 C HN 0.644 nan 8.230 nan 0.000 0.491 219 F N 1.047 120.981 119.950 -0.027 0.000 2.069 219 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 219 F C 1.997 177.617 175.800 -0.300 0.000 1.113 219 F CA 1.853 59.729 58.000 -0.206 0.000 1.214 219 F CB -0.559 38.231 39.000 -0.349 0.000 0.978 219 F HN 0.163 nan 8.300 nan 0.000 0.474 220 F N 0.499 120.476 119.950 0.044 0.000 2.171 220 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 220 F C 2.520 178.129 175.800 -0.318 0.000 1.090 220 F CA 1.439 59.375 58.000 -0.106 0.000 1.293 220 F CB -0.828 38.188 39.000 0.026 0.000 1.013 220 F HN -0.149 nan 8.300 nan 0.000 0.486 221 R N -0.295 120.080 120.500 -0.207 0.000 2.096 221 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 221 R C 2.149 178.017 176.300 -0.721 0.000 1.127 221 R CA 1.453 57.159 56.100 -0.658 0.000 0.968 221 R CB -0.448 29.486 30.300 -0.610 0.000 0.861 221 R HN 0.241 nan 8.270 nan 0.000 0.440 222 Q N 1.220 120.728 119.800 -0.486 0.000 2.083 222 Q HA -0.058 4.282 4.340 -0.000 0.000 0.198 222 Q C 1.949 177.598 176.000 -0.585 0.000 0.969 222 Q CA 1.347 56.907 55.803 -0.405 0.000 0.838 222 Q CB -0.296 28.289 28.738 -0.255 0.000 0.900 222 Q HN 0.309 nan 8.270 nan 0.000 0.436 223 L N 0.214 121.055 121.223 -0.636 0.000 2.089 223 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 223 L C 1.672 178.290 176.870 -0.420 0.000 1.079 223 L CA 1.730 56.233 54.840 -0.561 0.000 0.758 223 L CB -0.260 41.573 42.059 -0.378 0.000 0.891 223 L HN 0.240 nan 8.230 nan 0.000 0.433 224 K N -0.744 119.482 120.400 -0.290 0.000 2.476 224 K HA 0.040 4.360 4.320 -0.000 0.000 0.196 224 K C -0.081 176.657 176.600 0.231 0.000 1.025 224 K CA -0.076 56.207 56.287 -0.007 0.000 1.138 224 K CB 0.134 32.583 32.500 -0.085 0.000 0.860 224 K HN 0.062 nan 8.250 nan 0.000 0.515 225 F N -0.916 118.964 119.950 -0.117 0.000 3.006 225 F HA -0.337 4.190 4.527 -0.000 0.000 0.289 225 F C 1.086 176.910 175.800 0.040 0.000 0.772 225 F CA 0.647 58.630 58.000 -0.028 0.000 1.162 225 F CB -2.562 36.446 39.000 0.014 0.000 1.382 225 F HN 0.446 nan 8.300 nan 0.000 0.406 226 H N -1.755 117.237 119.070 -0.130 0.000 2.421 226 H HA -0.061 4.495 4.556 -0.000 0.000 0.298 226 H C 0.786 175.986 175.328 -0.214 0.000 1.087 226 H CA 0.679 56.577 56.048 -0.250 0.000 1.330 226 H CB 0.054 29.493 29.762 -0.537 0.000 1.388 226 H HN 0.085 nan 8.280 nan 0.000 0.526 227 F N 1.420 121.445 119.950 0.124 0.000 2.384 227 F HA 0.131 4.658 4.527 -0.000 0.000 0.338 227 F C 1.163 177.023 175.800 0.101 0.000 1.103 227 F CA -0.896 57.157 58.000 0.090 0.000 1.157 227 F CB 0.923 39.932 39.000 0.014 0.000 1.167 227 F HN -0.085 nan 8.300 nan 0.000 0.529 228 T N -2.102 112.665 114.554 0.356 0.000 2.897 228 T HA 0.301 4.651 4.350 -0.000 0.000 0.278 228 T C 1.082 175.967 174.700 0.309 0.000 0.981 228 T CA -0.124 62.135 62.100 0.266 0.000 0.973 228 T CB 1.211 70.205 68.868 0.209 0.000 1.092 228 T HN 0.545 nan 8.240 nan 0.000 0.543 229 S N 0.239 116.065 115.700 0.210 0.000 2.474 229 S HA -0.051 4.419 4.470 -0.000 0.000 0.235 229 S C 1.460 176.232 174.600 0.287 0.000 0.997 229 S CA 0.400 58.714 58.200 0.191 0.000 0.949 229 S CB -0.505 62.758 63.200 0.104 0.000 0.766 229 S HN 0.735 nan 8.310 nan 0.000 0.517 230 N N 0.365 119.192 118.700 0.212 0.000 2.348 230 N HA 0.067 4.807 4.740 -0.000 0.000 0.183 230 N C -0.391 175.080 175.510 -0.066 0.000 1.094 230 N CA 0.249 53.351 53.050 0.087 0.000 0.885 230 N CB 0.360 38.886 38.487 0.066 0.000 1.065 230 N HN 0.605 nan 8.380 nan 0.000 0.472 231 H N 0.619 119.660 119.070 -0.048 0.000 2.792 231 H HA 0.172 4.728 4.556 -0.000 0.000 0.298 231 H C -0.615 174.757 175.328 0.073 0.000 1.042 231 H CA -0.413 55.603 56.048 -0.052 0.000 1.300 231 H CB 0.067 29.867 29.762 0.062 0.000 1.431 231 H HN 0.190 nan 8.280 nan 0.000 0.496 232 H N 4.250 123.554 119.070 0.389 0.000 3.083 232 H HA -0.030 4.526 4.556 -0.000 0.000 0.217 232 H C -0.369 175.014 175.328 0.092 0.000 1.397 232 H CA -0.471 55.684 56.048 0.178 0.000 1.248 232 H CB -0.976 28.623 29.762 -0.272 0.000 2.199 232 H HN 0.548 nan 8.280 nan 0.000 0.521 233 F N 2.620 122.686 119.950 0.193 0.000 2.171 233 F HA -0.041 4.486 4.527 -0.000 0.000 0.300 233 F C 2.386 178.179 175.800 -0.011 0.000 1.090 233 F CA 1.939 59.962 58.000 0.038 0.000 1.293 233 F CB -0.033 39.019 39.000 0.087 0.000 1.013 233 F HN 0.451 nan 8.300 nan 0.000 0.486 234 G N -0.123 108.701 108.800 0.040 0.000 2.503 234 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.221 234 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.221 234 G C 1.551 176.233 174.900 -0.363 0.000 1.131 234 G CA 1.122 46.227 45.100 0.009 0.000 0.756 234 G HN 0.481 nan 8.290 nan 0.000 0.572 235 F N 1.188 120.798 119.950 -0.568 0.000 2.187 235 F HA 0.152 4.679 4.527 -0.000 0.000 0.295 235 F C 2.614 177.928 175.800 -0.809 0.000 1.091 235 F CA 1.540 59.083 58.000 -0.763 0.000 1.308 235 F CB -0.075 38.314 39.000 -1.019 0.000 1.030 235 F HN 0.236 nan 8.300 nan 0.000 0.487 236 E N 0.338 120.025 120.200 -0.854 0.000 2.051 236 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 236 E C 2.406 178.045 176.600 -1.602 0.000 0.991 236 E CA 1.041 56.739 56.400 -1.169 0.000 0.799 236 E CB -0.480 28.672 29.700 -0.912 0.000 0.748 236 E HN 0.464 nan 8.360 nan 0.000 0.449 237 A N 1.543 123.386 122.820 -1.630 0.000 1.927 237 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 237 A C 2.374 179.583 177.584 -0.624 0.000 1.185 237 A CA 2.084 53.501 52.037 -1.033 0.000 0.639 237 A CB -0.702 17.874 19.000 -0.706 0.000 0.820 237 A HN 0.321 nan 8.150 nan 0.000 0.451 238 A N -0.635 121.498 122.820 -1.145 0.000 1.929 238 A HA 0.278 4.598 4.320 -0.000 0.000 0.216 238 A C 2.473 179.670 177.584 -0.645 0.000 1.176 238 A CA 1.782 53.049 52.037 -1.283 0.000 0.628 238 A CB -0.874 16.982 19.000 -1.908 0.000 0.816 238 A HN 1.033 nan 8.150 nan 0.000 0.444 239 A N -0.855 121.470 122.820 -0.824 0.000 1.873 239 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 239 A C 1.953 179.516 177.584 -0.035 0.000 1.186 239 A CA 1.475 53.190 52.037 -0.536 0.000 0.616 239 A CB -0.846 17.720 19.000 -0.723 0.000 0.823 239 A HN 0.701 nan 8.150 nan 0.000 0.442 240 W N -1.301 119.955 121.300 -0.073 0.000 2.338 240 W HA -0.158 4.502 4.660 -0.000 0.000 0.304 240 W C 2.181 178.836 176.519 0.226 0.000 1.212 240 W CA 0.887 58.315 57.345 0.138 0.000 1.264 240 W CB -1.564 27.968 29.460 0.120 0.000 1.142 240 W HN 0.569 nan 8.180 nan 0.000 0.512 241 Y N -1.211 119.301 120.300 0.354 0.000 2.293 241 Y HA -0.205 4.345 4.550 -0.000 0.000 0.291 241 Y C 2.499 178.641 175.900 0.403 0.000 1.137 241 Y CA 1.776 60.133 58.100 0.427 0.000 1.202 241 Y CB -0.747 37.978 38.460 0.442 0.000 0.990 241 Y HN -0.032 nan 8.280 nan 0.000 0.537 242 W N 0.065 121.429 121.300 0.107 0.000 2.409 242 W HA -0.205 4.455 4.660 -0.000 0.000 0.299 242 W C 1.960 178.433 176.519 -0.077 0.000 1.203 242 W CA 1.863 59.170 57.345 -0.062 0.000 1.298 242 W CB -0.388 28.930 29.460 -0.237 0.000 1.127 242 W HN 0.206 nan 8.180 nan 0.000 0.528 243 H N -0.344 118.807 119.070 0.135 0.000 2.353 243 H HA -0.237 4.319 4.556 -0.000 0.000 0.298 243 H C 1.993 177.318 175.328 -0.005 0.000 1.103 243 H CA 1.810 57.886 56.048 0.046 0.000 1.293 243 H CB -1.404 28.446 29.762 0.147 0.000 1.372 243 H HN 0.303 nan 8.280 nan 0.000 0.501 244 F N 1.256 121.221 119.950 0.024 0.000 2.065 244 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 244 F C 2.357 178.040 175.800 -0.195 0.000 1.112 244 F CA 1.282 59.227 58.000 -0.092 0.000 1.212 244 F CB -0.500 38.421 39.000 -0.133 0.000 0.975 244 F HN -0.122 nan 8.300 nan 0.000 0.476 245 V N 0.681 120.228 119.914 -0.612 0.000 2.490 245 V HA -0.289 3.831 4.120 -0.000 0.000 0.250 245 V C 2.129 177.964 176.094 -0.431 0.000 1.061 245 V CA 2.222 64.093 62.300 -0.716 0.000 1.064 245 V CB -0.754 30.639 31.823 -0.716 0.000 0.670 245 V HN 0.454 nan 8.190 nan 0.000 0.461 246 D N 0.031 120.168 120.400 -0.439 0.000 2.117 246 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 246 D C 2.061 178.318 176.300 -0.071 0.000 0.987 246 D CA 1.383 55.236 54.000 -0.245 0.000 0.829 246 D CB -0.033 40.657 40.800 -0.185 0.000 0.961 246 D HN 0.274 nan 8.370 nan 0.000 0.460 247 V N 0.094 119.962 119.914 -0.077 0.000 2.427 247 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 247 V C 2.713 178.822 176.094 0.026 0.000 1.051 247 V CA 1.001 63.318 62.300 0.028 0.000 1.048 247 V CB -0.203 31.663 31.823 0.072 0.000 0.666 247 V HN 0.092 nan 8.190 nan 0.000 0.456 248 V N -0.410 119.358 119.914 -0.243 0.000 2.407 248 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 248 V C 2.094 178.071 176.094 -0.194 0.000 1.055 248 V CA 2.152 64.258 62.300 -0.323 0.000 1.049 248 V CB -0.705 30.662 31.823 -0.760 0.000 0.662 248 V HN 0.802 nan 8.190 nan 0.000 0.455 249 W N 0.671 121.712 121.300 -0.432 0.000 2.355 249 W HA -0.168 4.492 4.660 -0.000 0.000 0.309 249 W C 2.086 178.541 176.519 -0.107 0.000 1.206 249 W CA 1.585 58.637 57.345 -0.489 0.000 1.284 249 W CB -0.367 28.806 29.460 -0.479 0.000 1.145 249 W HN 0.234 nan 8.180 nan 0.000 0.502 250 L N -0.126 121.019 121.223 -0.129 0.000 2.043 250 L HA -0.296 4.044 4.340 -0.000 0.000 0.212 250 L C 2.581 179.352 176.870 -0.164 0.000 1.075 250 L CA 1.840 56.592 54.840 -0.146 0.000 0.752 250 L CB -1.238 40.780 42.059 -0.068 0.000 0.891 250 L HN -0.116 nan 8.230 nan 0.000 0.432 251 F N -0.319 119.535 119.950 -0.160 0.000 2.146 251 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 251 F C 2.309 178.151 175.800 0.070 0.000 1.096 251 F CA 1.182 59.122 58.000 -0.099 0.000 1.275 251 F CB -0.372 38.431 39.000 -0.329 0.000 1.008 251 F HN -0.075 nan 8.300 nan 0.000 0.480 252 L N -1.534 119.782 121.223 0.154 0.000 2.083 252 L HA -0.258 4.082 4.340 -0.000 0.000 0.209 252 L C 2.349 179.099 176.870 -0.201 0.000 1.083 252 L CA 1.357 56.137 54.840 -0.100 0.000 0.752 252 L CB -0.763 41.072 42.059 -0.373 0.000 0.899 252 L HN 0.185 nan 8.230 nan 0.000 0.433 253 Y N 0.068 120.024 120.300 -0.573 0.000 2.184 253 Y HA -0.173 4.377 4.550 -0.000 0.000 0.290 253 Y C 2.345 178.265 175.900 0.033 0.000 1.129 253 Y CA 1.431 59.265 58.100 -0.444 0.000 1.144 253 Y CB -0.302 37.763 38.460 -0.660 0.000 0.995 253 Y HN -0.175 nan 8.280 nan 0.000 0.513 254 V N -0.633 119.296 119.914 0.024 0.000 2.427 254 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 254 V C 2.349 178.507 176.094 0.107 0.000 1.051 254 V CA 2.129 64.482 62.300 0.088 0.000 1.048 254 V CB -0.783 31.055 31.823 0.025 0.000 0.666 254 V HN 0.395 nan 8.190 nan 0.000 0.456 255 S N -0.495 115.264 115.700 0.099 0.000 2.356 255 S HA 0.112 4.582 4.470 -0.000 0.000 0.219 255 S C 1.831 176.417 174.600 -0.022 0.000 1.036 255 S CA 1.252 59.536 58.200 0.141 0.000 0.965 255 S CB -0.049 63.219 63.200 0.113 0.000 0.864 255 S HN 0.456 nan 8.310 nan 0.000 0.471 256 I N -0.670 119.694 120.570 -0.342 0.000 2.556 256 I HA 0.012 4.182 4.170 -0.000 0.000 0.251 256 I C 1.749 177.775 176.117 -0.152 0.000 1.105 256 I CA 0.867 61.790 61.300 -0.627 0.000 1.436 256 I CB -0.163 37.265 38.000 -0.954 0.000 1.139 256 I HN 0.242 nan 8.210 nan 0.000 0.438 257 Y N -0.733 119.522 120.300 -0.075 0.000 2.286 257 Y HA -0.197 4.353 4.550 -0.000 0.000 0.293 257 Y C 2.184 178.146 175.900 0.104 0.000 1.124 257 Y CA 1.236 59.370 58.100 0.057 0.000 1.178 257 Y CB -0.131 38.325 38.460 -0.006 0.000 1.010 257 Y HN 0.284 nan 8.280 nan 0.000 0.536 258 W N -0.925 120.344 121.300 -0.051 0.000 2.984 258 W HA -0.038 4.622 4.660 -0.000 0.000 0.288 258 W C 2.080 178.646 176.519 0.078 0.000 1.016 258 W CA -0.059 57.235 57.345 -0.085 0.000 1.835 258 W CB -1.505 27.773 29.460 -0.303 0.000 1.201 258 W HN 0.186 nan 8.180 nan 0.000 0.529 259 W N 1.754 123.020 121.300 -0.056 0.000 2.342 259 W HA -0.054 4.606 4.660 -0.000 0.000 0.297 259 W C 2.017 178.626 176.519 0.151 0.000 1.213 259 W CA 3.026 60.312 57.345 -0.097 0.000 1.251 259 W CB -0.696 28.701 29.460 -0.104 0.000 1.136 259 W HN 0.045 nan 8.180 nan 0.000 0.526 260 G N 0.103 109.090 108.800 0.311 0.000 3.262 260 G HA2 0.176 4.136 3.960 -0.000 0.000 0.228 260 G HA3 0.176 4.136 3.960 -0.000 0.000 0.228 260 G C 0.104 175.228 174.900 0.372 0.000 1.197 260 G CA 0.299 45.621 45.100 0.370 0.000 0.819 260 G HN 0.217 nan 8.290 nan 0.000 0.531 261 S N 0.000 115.804 115.700 0.173 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.274 58.200 0.124 0.000 1.107 261 S CB 0.000 63.297 63.200 0.161 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517