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 3m6s_1_B DATA FIRST_RESID 2 DATA SEQUENCE LFGAIAGFIE GGWTGMVDGW YGYHHQNEQG SGYAADLKST QNAIDEITNK DATA SEQUENCE VNSVIEKMNT QFTAVGKEFN HLEKRIENLN KKIDDGFLDI WTYNAELLVL DATA SEQUENCE LENERTLDYH DSNVKNLYEK VRSQLKNNAK EIGNGCFEFY HKcDNTcMES DATA SEQUENCE VKNGTYDYPK YSEEAKLNR 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.700 176.870 -0.283 0.000 1.165 2 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 2 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 3 F N 2.337 122.271 119.950 -0.026 0.000 2.678 3 F HA 0.459 4.985 4.527 -0.003 0.000 0.305 3 F C 1.747 177.558 175.800 0.017 0.000 1.090 3 F CA 0.582 58.577 58.000 -0.009 0.000 1.272 3 F CB 1.005 39.989 39.000 -0.026 0.000 1.060 3 F HN 0.735 nan 8.300 nan 0.000 0.576 4 G N 0.330 109.189 108.800 0.099 0.000 2.157 4 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.248 4 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.248 4 G C 1.030 175.885 174.900 -0.074 0.000 0.979 4 G CA 0.419 45.562 45.100 0.072 0.000 0.650 4 G HN 0.534 nan 8.290 nan 0.000 0.529 5 A N -0.140 122.525 122.820 -0.258 0.000 1.896 5 A HA 0.666 4.984 4.320 -0.004 0.000 0.213 5 A C 1.221 178.447 177.584 -0.596 0.000 1.306 5 A CA 0.814 52.371 52.037 -0.800 0.000 0.626 5 A CB -0.068 18.581 19.000 -0.585 0.000 0.994 5 A HN 0.740 nan 8.150 nan 0.000 0.475 6 I N 0.531 120.892 120.570 -0.348 0.000 2.668 6 I HA 0.199 4.367 4.170 -0.004 0.000 0.285 6 I C 1.260 177.252 176.117 -0.209 0.000 1.168 6 I CA 0.668 61.808 61.300 -0.266 0.000 1.424 6 I CB 0.590 38.481 38.000 -0.181 0.000 1.377 6 I HN 0.626 nan 8.210 nan 0.000 0.560 7 A N 4.510 127.209 122.820 -0.202 0.000 2.748 7 A HA -0.178 4.139 4.320 -0.004 0.000 0.297 7 A C 0.908 178.410 177.584 -0.138 0.000 1.508 7 A CA 1.129 53.077 52.037 -0.147 0.000 0.799 7 A CB -2.011 16.926 19.000 -0.105 0.000 1.011 7 A HN 1.057 nan 8.150 nan 0.000 0.500 8 G N -1.143 107.536 108.800 -0.201 0.000 3.054 8 G HA2 0.492 4.450 3.960 -0.004 0.000 0.201 8 G HA3 0.492 4.450 3.960 -0.004 0.000 0.201 8 G C 0.643 175.470 174.900 -0.123 0.000 1.694 8 G CA 0.312 45.320 45.100 -0.153 0.000 0.742 8 G HN 1.114 nan 8.290 nan 0.000 0.790 9 F N 0.460 120.330 119.950 -0.133 0.000 2.615 9 F HA 0.496 5.022 4.527 -0.003 0.000 0.297 9 F C 0.678 176.365 175.800 -0.187 0.000 1.124 9 F CA -0.387 57.516 58.000 -0.161 0.000 1.451 9 F CB -0.092 38.790 39.000 -0.197 0.000 1.103 9 F HN -0.116 nan 8.300 nan 0.000 0.569 10 I N 3.057 123.290 120.570 -0.561 0.000 2.361 10 I HA 0.136 4.304 4.170 -0.004 0.000 0.282 10 I C 0.886 176.831 176.117 -0.287 0.000 1.075 10 I CA -0.286 60.786 61.300 -0.380 0.000 1.205 10 I CB 0.950 38.645 38.000 -0.509 0.000 1.406 10 I HN 0.251 nan 8.210 nan 0.000 0.481 11 E N 3.806 123.908 120.200 -0.163 0.000 2.268 11 E HA 0.040 4.388 4.350 -0.004 0.000 0.195 11 E C 0.873 177.401 176.600 -0.120 0.000 0.995 11 E CA 0.267 56.593 56.400 -0.122 0.000 0.836 11 E CB 0.282 29.944 29.700 -0.064 0.000 0.763 11 E HN 0.625 nan 8.360 nan 0.000 0.491 12 G N -0.091 108.628 108.800 -0.136 0.000 2.680 12 G HA2 0.544 4.502 3.960 -0.004 0.000 0.290 12 G HA3 0.544 4.502 3.960 -0.004 0.000 0.290 12 G C -0.658 174.119 174.900 -0.205 0.000 1.355 12 G CA -0.476 44.555 45.100 -0.116 0.000 0.903 12 G HN 0.181 nan 8.290 nan 0.000 0.474 13 G N -1.503 107.206 108.800 -0.152 0.000 2.511 13 G HA2 0.520 4.477 3.960 -0.004 0.000 0.316 13 G HA3 0.520 4.477 3.960 -0.004 0.000 0.316 13 G C -1.293 173.595 174.900 -0.021 0.000 1.210 13 G CA -0.619 44.363 45.100 -0.197 0.000 0.969 13 G HN 0.393 nan 8.290 nan 0.000 0.492 14 W N 1.173 122.427 121.300 -0.076 0.000 2.336 14 W HA 0.346 5.004 4.660 -0.005 0.000 0.315 14 W C 1.249 177.654 176.519 -0.190 0.000 1.016 14 W CA -1.109 56.156 57.345 -0.134 0.000 1.318 14 W CB 0.651 30.013 29.460 -0.163 0.000 1.247 14 W HN 0.696 nan 8.180 nan 0.000 0.414 15 T N -1.542 113.038 114.554 0.044 0.000 3.007 15 T HA -0.065 4.283 4.350 -0.004 0.000 0.270 15 T C 1.887 176.504 174.700 -0.139 0.000 1.107 15 T CA 1.422 63.501 62.100 -0.036 0.000 1.118 15 T CB 0.057 68.912 68.868 -0.022 0.000 0.889 15 T HN 0.408 nan 8.240 nan 0.000 0.506 16 G N 0.790 109.401 108.800 -0.315 0.000 2.448 16 G HA2 0.090 4.048 3.960 -0.004 0.000 0.218 16 G HA3 0.090 4.048 3.960 -0.004 0.000 0.218 16 G C 0.628 175.101 174.900 -0.712 0.000 1.135 16 G CA -0.058 44.677 45.100 -0.608 0.000 0.784 16 G HN 0.585 nan 8.290 nan 0.000 0.543 17 M N 2.079 121.340 119.600 -0.564 0.000 2.069 17 M HA 0.359 4.837 4.480 -0.004 0.000 0.349 17 M C 0.931 177.183 176.300 -0.079 0.000 1.194 17 M CA -0.490 54.672 55.300 -0.229 0.000 1.081 17 M CB 1.443 34.066 32.600 0.037 0.000 1.500 17 M HN -0.021 nan 8.290 nan 0.000 0.438 18 V N 0.920 120.798 119.914 -0.060 0.000 3.661 18 V HA 0.201 4.318 4.120 -0.004 0.000 0.271 18 V C 0.749 176.816 176.094 -0.044 0.000 1.315 18 V CA 0.589 62.861 62.300 -0.047 0.000 1.072 18 V CB -0.054 31.742 31.823 -0.045 0.000 0.830 18 V HN 0.862 nan 8.190 nan 0.000 0.443 19 D N 0.566 120.949 120.400 -0.028 0.000 2.427 19 D HA 0.484 5.122 4.640 -0.004 0.000 0.224 19 D C 0.671 176.933 176.300 -0.064 0.000 1.157 19 D CA 0.721 54.697 54.000 -0.041 0.000 0.828 19 D CB 0.708 41.502 40.800 -0.011 0.000 0.974 19 D HN 0.669 nan 8.370 nan 0.000 0.498 20 G N -1.064 107.688 108.800 -0.080 0.000 2.356 20 G HA2 0.175 4.133 3.960 -0.004 0.000 0.294 20 G HA3 0.175 4.133 3.960 -0.004 0.000 0.294 20 G C -0.908 173.938 174.900 -0.091 0.000 1.423 20 G CA -0.787 44.238 45.100 -0.124 0.000 0.806 20 G HN -0.050 nan 8.290 nan 0.000 0.527 21 W N -0.380 120.716 121.300 -0.339 0.000 2.539 21 W HA 0.317 4.977 4.660 -0.001 0.000 0.281 21 W C 0.111 176.256 176.519 -0.624 0.000 1.220 21 W CA 0.500 57.483 57.345 -0.604 0.000 1.332 21 W CB -0.227 28.639 29.460 -0.989 0.000 1.095 21 W HN 0.402 nan 8.180 nan 0.000 0.571 22 Y N -0.815 119.581 120.300 0.161 0.000 2.536 22 Y HA 0.741 5.290 4.550 -0.002 0.000 0.347 22 Y C 0.740 176.623 175.900 -0.028 0.000 1.000 22 Y CA -0.980 57.125 58.100 0.009 0.000 1.051 22 Y CB 1.200 39.639 38.460 -0.034 0.000 1.259 22 Y HN -0.103 nan 8.280 nan 0.000 0.468 23 G N -0.029 108.810 108.800 0.065 0.000 2.450 23 G HA2 0.467 4.425 3.960 -0.004 0.000 0.273 23 G HA3 0.467 4.425 3.960 -0.004 0.000 0.273 23 G C -2.397 172.469 174.900 -0.055 0.000 1.221 23 G CA -0.836 44.210 45.100 -0.089 0.000 0.900 23 G HN 0.383 nan 8.290 nan 0.000 0.483 24 Y N -0.359 120.229 120.300 0.481 0.000 2.545 24 Y HA 0.703 5.251 4.550 -0.004 0.000 0.348 24 Y C -0.268 175.821 175.900 0.316 0.000 1.002 24 Y CA -0.947 57.425 58.100 0.454 0.000 1.039 24 Y CB 2.355 40.962 38.460 0.246 0.000 1.271 24 Y HN 0.611 nan 8.280 nan 0.000 0.467 25 H N 2.752 121.978 119.070 0.260 0.000 2.800 25 H HA 0.285 4.838 4.556 -0.004 0.000 0.322 25 H C -1.208 174.087 175.328 -0.055 0.000 0.979 25 H CA -0.764 55.130 56.048 -0.257 0.000 1.277 25 H CB 0.570 29.894 29.762 -0.730 0.000 1.484 25 H HN 0.970 nan 8.280 nan 0.000 0.512 26 H N 2.917 121.717 119.070 -0.449 0.000 2.508 26 H HA 0.452 5.006 4.556 -0.003 0.000 0.344 26 H C -0.724 174.290 175.328 -0.522 0.000 1.192 26 H CA -1.109 54.749 56.048 -0.316 0.000 1.290 26 H CB 1.172 30.829 29.762 -0.175 0.000 1.571 26 H HN 0.569 nan 8.280 nan 0.000 0.555 27 Q N 1.753 121.541 119.800 -0.020 0.000 2.444 27 Q HA 0.255 4.593 4.340 -0.004 0.000 0.239 27 Q C -1.496 174.454 176.000 -0.083 0.000 0.853 27 Q CA -0.682 55.084 55.803 -0.062 0.000 0.856 27 Q CB 0.870 29.599 28.738 -0.015 0.000 1.413 27 Q HN 0.987 nan 8.270 nan 0.000 0.437 28 N N 1.208 119.810 118.700 -0.163 0.000 3.492 28 N HA 0.183 4.921 4.740 -0.004 0.000 0.352 28 N C 0.389 175.830 175.510 -0.114 0.000 1.517 28 N CA -0.344 52.614 53.050 -0.154 0.000 0.629 28 N CB 0.149 38.494 38.487 -0.236 0.000 2.162 28 N HN 0.475 nan 8.380 nan 0.000 0.598 29 E N -0.858 119.274 120.200 -0.113 0.000 2.250 29 E HA 0.030 4.378 4.350 -0.004 0.000 0.192 29 E C 0.982 177.536 176.600 -0.077 0.000 0.986 29 E CA 0.489 56.844 56.400 -0.076 0.000 0.849 29 E CB 0.120 29.783 29.700 -0.063 0.000 0.797 29 E HN 0.529 nan 8.360 nan 0.000 0.482 30 Q N -0.489 119.245 119.800 -0.109 0.000 2.408 30 Q HA 0.231 4.569 4.340 -0.004 0.000 0.205 30 Q C 0.606 176.556 176.000 -0.084 0.000 0.919 30 Q CA 0.409 56.156 55.803 -0.093 0.000 0.932 30 Q CB 1.443 30.115 28.738 -0.109 0.000 1.058 30 Q HN 0.183 nan 8.270 nan 0.000 0.517 31 G N 0.737 109.477 108.800 -0.101 0.000 2.362 31 G HA2 0.140 4.098 3.960 -0.004 0.000 0.288 31 G HA3 0.140 4.098 3.960 -0.004 0.000 0.288 31 G C -1.345 173.522 174.900 -0.055 0.000 1.305 31 G CA -0.326 44.740 45.100 -0.056 0.000 0.910 31 G HN 0.187 nan 8.290 nan 0.000 0.518 32 S N -1.409 114.299 115.700 0.014 0.000 2.627 32 S HA 1.049 5.517 4.470 -0.004 0.000 0.283 32 S C 0.036 174.610 174.600 -0.043 0.000 1.127 32 S CA 0.478 58.688 58.200 0.017 0.000 0.863 32 S CB 2.024 65.179 63.200 -0.075 0.000 1.121 32 S HN 2.776 nan 8.310 nan 0.000 0.479 33 G N -0.068 108.495 108.800 -0.396 0.000 2.328 33 G HA2 0.462 4.420 3.960 -0.004 0.000 0.295 33 G HA3 0.462 4.420 3.960 -0.004 0.000 0.295 33 G C -2.425 172.069 174.900 -0.677 0.000 1.413 33 G CA -0.833 44.012 45.100 -0.425 0.000 0.817 33 G HN 0.631 nan 8.290 nan 0.000 0.546 34 Y N -0.081 120.114 120.300 -0.175 0.000 2.361 34 Y HA 0.729 5.277 4.550 -0.003 0.000 0.332 34 Y C 0.661 176.521 175.900 -0.067 0.000 1.101 34 Y CA 0.057 58.083 58.100 -0.123 0.000 1.137 34 Y CB 2.411 40.827 38.460 -0.074 0.000 1.207 34 Y HN 0.897 nan 8.280 nan 0.000 0.463 35 A N 1.596 124.531 122.820 0.192 0.000 2.408 35 A HA 0.798 5.116 4.320 -0.004 0.000 0.295 35 A C -0.951 176.790 177.584 0.263 0.000 1.040 35 A CA -0.679 51.474 52.037 0.194 0.000 0.707 35 A CB 0.529 19.624 19.000 0.159 0.000 1.235 35 A HN 0.882 nan 8.150 nan 0.000 0.418 36 A N 1.747 124.680 122.820 0.187 0.000 2.425 36 A HA 0.462 4.780 4.320 -0.004 0.000 0.249 36 A C 0.214 177.899 177.584 0.169 0.000 1.084 36 A CA -0.146 51.983 52.037 0.152 0.000 0.781 36 A CB 0.140 19.191 19.000 0.085 0.000 1.019 36 A HN 0.799 nan 8.150 nan 0.000 0.490 37 D N 2.417 122.889 120.400 0.121 0.000 2.342 37 D HA 0.090 4.728 4.640 -0.004 0.000 0.260 37 D C 0.629 177.022 176.300 0.154 0.000 1.278 37 D CA -0.381 53.720 54.000 0.169 0.000 0.910 37 D CB 0.511 41.360 40.800 0.081 0.000 1.079 37 D HN 0.316 nan 8.370 nan 0.000 0.496 38 L N 5.320 126.629 121.223 0.143 0.000 2.027 38 L HA -0.127 4.211 4.340 -0.004 0.000 0.206 38 L C 2.478 179.410 176.870 0.103 0.000 1.074 38 L CA 1.516 56.416 54.840 0.099 0.000 0.745 38 L CB -0.817 41.291 42.059 0.080 0.000 0.898 38 L HN 0.489 nan 8.230 nan 0.000 0.433 39 K N -0.650 119.821 120.400 0.117 0.000 2.026 39 K HA -0.162 4.156 4.320 -0.004 0.000 0.208 39 K C 2.176 178.854 176.600 0.131 0.000 1.048 39 K CA 1.765 58.117 56.287 0.109 0.000 0.929 39 K CB 0.019 32.580 32.500 0.102 0.000 0.713 39 K HN 0.464 nan 8.250 nan 0.000 0.439 40 S N -0.860 114.938 115.700 0.163 0.000 2.446 40 S HA -0.039 4.429 4.470 -0.004 0.000 0.225 40 S C 1.893 176.704 174.600 0.352 0.000 1.016 40 S CA 1.119 59.440 58.200 0.202 0.000 0.943 40 S CB -0.074 63.209 63.200 0.139 0.000 0.786 40 S HN 0.210 nan 8.310 nan 0.000 0.508 41 T N 2.064 116.804 114.554 0.309 0.000 2.737 41 T HA -0.072 4.276 4.350 -0.004 0.000 0.265 41 T C 1.923 176.714 174.700 0.152 0.000 1.038 41 T CA 1.735 63.972 62.100 0.228 0.000 1.144 41 T CB -0.469 68.426 68.868 0.045 0.000 0.866 41 T HN 0.454 nan 8.240 nan 0.000 0.434 42 Q N 1.741 121.600 119.800 0.097 0.000 2.084 42 Q HA -0.090 4.248 4.340 -0.004 0.000 0.202 42 Q C 1.973 178.040 176.000 0.112 0.000 0.978 42 Q CA 1.929 57.767 55.803 0.058 0.000 0.844 42 Q CB -0.781 27.984 28.738 0.044 0.000 0.898 42 Q HN 0.525 nan 8.270 nan 0.000 0.426 43 N N -0.777 118.015 118.700 0.154 0.000 2.104 43 N HA -0.141 4.597 4.740 -0.004 0.000 0.190 43 N C 1.416 177.079 175.510 0.255 0.000 1.024 43 N CA 1.749 54.901 53.050 0.171 0.000 0.853 43 N CB -0.365 38.215 38.487 0.155 0.000 1.008 43 N HN 0.360 nan 8.380 nan 0.000 0.424 44 A N 0.609 123.655 122.820 0.376 0.000 1.898 44 A HA -0.056 4.261 4.320 -0.004 0.000 0.216 44 A C 2.263 180.180 177.584 0.554 0.000 1.181 44 A CA 1.286 53.671 52.037 0.580 0.000 0.620 44 A CB -0.850 18.642 19.000 0.820 0.000 0.819 44 A HN 0.568 nan 8.150 nan 0.000 0.442 45 I N -1.097 119.703 120.570 0.383 0.000 2.394 45 I HA -0.205 3.963 4.170 -0.004 0.000 0.251 45 I C 1.475 177.675 176.117 0.138 0.000 1.136 45 I CA 2.161 63.575 61.300 0.190 0.000 1.425 45 I CB -0.251 37.631 38.000 -0.196 0.000 1.079 45 I HN 0.139 nan 8.210 nan 0.000 0.425 46 D N 1.424 121.895 120.400 0.118 0.000 2.084 46 D HA -0.202 4.435 4.640 -0.004 0.000 0.194 46 D C 2.147 178.492 176.300 0.075 0.000 0.990 46 D CA 1.823 55.871 54.000 0.081 0.000 0.826 46 D CB -0.252 40.592 40.800 0.073 0.000 0.971 46 D HN 0.583 nan 8.370 nan 0.000 0.453 47 E N 0.010 120.269 120.200 0.097 0.000 2.106 47 E HA -0.102 4.246 4.350 -0.004 0.000 0.192 47 E C 2.168 178.739 176.600 -0.048 0.000 0.984 47 E CA 0.368 56.775 56.400 0.010 0.000 0.806 47 E CB 0.143 29.842 29.700 -0.002 0.000 0.750 47 E HN 0.242 nan 8.360 nan 0.000 0.458 48 I N 1.217 121.802 120.570 0.025 0.000 2.353 48 I HA -0.166 4.002 4.170 -0.004 0.000 0.248 48 I C 2.273 178.421 176.117 0.052 0.000 1.119 48 I CA 1.208 62.523 61.300 0.025 0.000 1.417 48 I CB -1.283 36.832 38.000 0.192 0.000 1.078 48 I HN 0.085 nan 8.210 nan 0.000 0.421 49 T N 1.254 115.853 114.554 0.074 0.000 2.684 49 T HA -0.203 4.145 4.350 -0.004 0.000 0.267 49 T C 1.833 176.542 174.700 0.016 0.000 1.036 49 T CA 1.785 63.911 62.100 0.044 0.000 1.148 49 T CB -0.339 68.551 68.868 0.037 0.000 0.863 49 T HN 0.237 nan 8.240 nan 0.000 0.436 50 N N 1.146 119.850 118.700 0.006 0.000 2.061 50 N HA -0.116 4.622 4.740 -0.004 0.000 0.193 50 N C 1.801 177.298 175.510 -0.021 0.000 1.030 50 N CA 1.444 54.489 53.050 -0.008 0.000 0.856 50 N CB -0.270 38.209 38.487 -0.013 0.000 1.023 50 N HN 0.405 nan 8.380 nan 0.000 0.424 51 K N 0.173 120.548 120.400 -0.041 0.000 2.032 51 K HA -0.092 4.226 4.320 -0.004 0.000 0.209 51 K C 1.875 178.460 176.600 -0.025 0.000 1.048 51 K CA 1.294 57.551 56.287 -0.051 0.000 0.927 51 K CB -0.122 32.323 32.500 -0.093 0.000 0.712 51 K HN -0.001 nan 8.250 nan 0.000 0.441 52 V N 2.307 122.215 119.914 -0.010 0.000 2.261 52 V HA -0.271 3.847 4.120 -0.004 0.000 0.246 52 V C 1.991 178.085 176.094 -0.002 0.000 1.047 52 V CA 2.006 64.306 62.300 0.001 0.000 1.015 52 V CB -0.689 31.144 31.823 0.016 0.000 0.642 52 V HN 0.414 nan 8.190 nan 0.000 0.446 53 N N 0.172 118.872 118.700 -0.001 0.000 2.205 53 N HA -0.139 4.599 4.740 -0.004 0.000 0.186 53 N C 2.071 177.579 175.510 -0.004 0.000 1.015 53 N CA 1.718 54.766 53.050 -0.002 0.000 0.862 53 N CB -0.387 38.100 38.487 -0.000 0.000 0.986 53 N HN 0.419 nan 8.380 nan 0.000 0.429 54 S N 0.415 116.111 115.700 -0.006 0.000 2.338 54 S HA -0.038 4.430 4.470 -0.004 0.000 0.218 54 S C 2.238 176.838 174.600 0.000 0.000 1.032 54 S CA 0.734 58.932 58.200 -0.004 0.000 0.999 54 S CB -0.334 62.861 63.200 -0.009 0.000 0.905 54 S HN 0.072 nan 8.310 nan 0.000 0.439 55 V N 1.818 121.732 119.914 -0.002 0.000 2.453 55 V HA -0.194 3.924 4.120 -0.004 0.000 0.252 55 V C 1.915 178.009 176.094 0.000 0.000 1.068 55 V CA 1.570 63.872 62.300 0.004 0.000 1.070 55 V CB -0.670 31.153 31.823 0.001 0.000 0.664 55 V HN 0.411 nan 8.190 nan 0.000 0.461 56 I N -0.649 119.917 120.570 -0.007 0.000 2.296 56 I HA -0.121 4.047 4.170 -0.004 0.000 0.242 56 I C 2.373 178.480 176.117 -0.017 0.000 1.087 56 I CA 1.230 62.520 61.300 -0.016 0.000 1.393 56 I CB -0.228 37.763 38.000 -0.015 0.000 1.093 56 I HN 0.239 nan 8.210 nan 0.000 0.421 57 E N 0.545 120.740 120.200 -0.009 0.000 2.358 57 E HA -0.114 4.234 4.350 -0.004 0.000 0.195 57 E C 1.718 178.317 176.600 -0.002 0.000 1.010 57 E CA 0.414 56.810 56.400 -0.007 0.000 0.856 57 E CB 0.213 29.911 29.700 -0.004 0.000 0.795 57 E HN 0.188 nan 8.360 nan 0.000 0.504 58 K N 0.222 120.625 120.400 0.005 0.000 2.366 58 K HA 0.013 4.330 4.320 -0.004 0.000 0.198 58 K C 0.735 177.348 176.600 0.021 0.000 1.044 58 K CA 0.168 56.464 56.287 0.016 0.000 0.973 58 K CB -0.101 32.414 32.500 0.025 0.000 0.767 58 K HN 0.139 nan 8.250 nan 0.000 0.475 59 M N 3.151 122.753 119.600 0.003 0.000 2.628 59 M HA -0.016 4.462 4.480 -0.004 0.000 0.326 59 M C -0.126 176.159 176.300 -0.024 0.000 1.613 59 M CA -0.295 54.993 55.300 -0.020 0.000 1.387 59 M CB -0.518 32.034 32.600 -0.079 0.000 1.761 59 M HN -0.039 nan 8.290 nan 0.000 0.459 60 N N 3.274 121.975 118.700 0.001 0.000 2.470 60 N HA 0.106 4.844 4.740 -0.004 0.000 0.268 60 N C -1.375 174.125 175.510 -0.017 0.000 1.136 60 N CA 0.246 53.297 53.050 0.002 0.000 0.961 60 N CB 0.803 39.303 38.487 0.022 0.000 1.067 60 N HN 0.650 nan 8.380 nan 0.000 0.468 61 T N 3.321 117.863 114.554 -0.020 0.000 2.847 61 T HA 0.186 4.534 4.350 -0.004 0.000 0.291 61 T C -0.759 173.941 174.700 -0.001 0.000 0.998 61 T CA -0.671 61.407 62.100 -0.036 0.000 0.967 61 T CB 0.648 69.470 68.868 -0.078 0.000 0.954 61 T HN 0.458 nan 8.240 nan 0.000 0.441 62 Q N 2.965 122.769 119.800 0.006 0.000 2.327 62 Q HA 0.231 4.569 4.340 -0.004 0.000 0.254 62 Q C -0.277 175.773 176.000 0.083 0.000 0.952 62 Q CA -0.323 55.513 55.803 0.056 0.000 0.884 62 Q CB 0.926 29.697 28.738 0.054 0.000 1.224 62 Q HN 0.718 nan 8.270 nan 0.000 0.422 63 F N 2.738 122.684 119.950 -0.007 0.000 2.533 63 F HA 0.124 4.648 4.527 -0.005 0.000 0.378 63 F C 0.177 175.979 175.800 0.003 0.000 1.070 63 F CA 0.267 58.264 58.000 -0.005 0.000 1.172 63 F CB 0.335 39.333 39.000 -0.003 0.000 1.085 63 F HN 0.422 nan 8.300 nan 0.000 0.552 64 T N 3.577 117.949 114.554 -0.304 0.000 2.883 64 T HA 0.779 5.127 4.350 -0.004 0.000 0.301 64 T C -1.297 173.231 174.700 -0.286 0.000 1.158 64 T CA -0.644 61.383 62.100 -0.122 0.000 1.007 64 T CB 1.437 70.305 68.868 0.001 0.000 1.186 64 T HN 0.928 nan 8.240 nan 0.000 0.499 65 A N 2.818 125.590 122.820 -0.080 0.000 2.316 65 A HA 0.636 4.954 4.320 -0.004 0.000 0.324 65 A C 1.264 178.841 177.584 -0.012 0.000 1.375 65 A CA -0.680 51.317 52.037 -0.067 0.000 0.882 65 A CB 0.270 19.274 19.000 0.008 0.000 1.152 65 A HN 0.903 nan 8.150 nan 0.000 0.512 66 V N 2.909 122.812 119.914 -0.018 0.000 2.282 66 V HA -0.167 3.951 4.120 -0.004 0.000 0.249 66 V C 1.966 178.082 176.094 0.037 0.000 1.057 66 V CA 2.143 64.460 62.300 0.028 0.000 1.032 66 V CB -1.045 30.795 31.823 0.029 0.000 0.645 66 V HN 0.896 nan 8.190 nan 0.000 0.447 67 G N 0.605 109.413 108.800 0.014 0.000 2.491 67 G HA2 0.368 4.326 3.960 -0.004 0.000 0.242 67 G HA3 0.368 4.326 3.960 -0.004 0.000 0.242 67 G C -0.342 174.552 174.900 -0.011 0.000 1.266 67 G CA -0.095 45.013 45.100 0.012 0.000 0.844 67 G HN 0.214 nan 8.290 nan 0.000 0.571 68 K N 0.978 121.361 120.400 -0.028 0.000 2.464 68 K HA 0.257 4.575 4.320 -0.004 0.000 0.253 68 K C -0.500 175.891 176.600 -0.348 0.000 0.933 68 K CA -0.569 55.607 56.287 -0.186 0.000 0.801 68 K CB 2.698 35.125 32.500 -0.121 0.000 1.271 68 K HN 0.825 nan 8.250 nan 0.000 0.430 69 E N 2.602 122.485 120.200 -0.528 0.000 2.166 69 E HA 0.535 4.883 4.350 -0.004 0.000 0.275 69 E C -0.812 175.359 176.600 -0.716 0.000 0.941 69 E CA -0.684 55.460 56.400 -0.426 0.000 0.784 69 E CB 0.983 30.570 29.700 -0.189 0.000 1.115 69 E HN 0.181 nan 8.360 nan 0.000 0.399 70 F N 1.507 121.467 119.950 0.017 0.000 2.546 70 F HA 0.276 4.801 4.527 -0.003 0.000 0.320 70 F C 0.472 176.288 175.800 0.026 0.000 1.076 70 F CA -1.218 56.790 58.000 0.015 0.000 0.928 70 F CB 1.509 40.512 39.000 0.006 0.000 1.189 70 F HN 0.501 nan 8.300 nan 0.000 0.465 71 N N 0.682 119.519 118.700 0.229 0.000 2.463 71 N HA 0.039 4.777 4.740 -0.004 0.000 0.270 71 N C 1.054 176.647 175.510 0.137 0.000 1.205 71 N CA -0.270 52.876 53.050 0.160 0.000 0.974 71 N CB 0.355 38.908 38.487 0.111 0.000 1.197 71 N HN 0.711 nan 8.380 nan 0.000 0.504 72 H N 1.049 120.155 119.070 0.060 0.000 2.543 72 H HA -0.018 4.535 4.556 -0.004 0.000 0.286 72 H C 0.499 175.847 175.328 0.033 0.000 1.037 72 H CA 1.021 57.095 56.048 0.043 0.000 1.250 72 H CB -0.151 29.629 29.762 0.029 0.000 1.373 72 H HN 0.491 nan 8.280 nan 0.000 0.580 73 L N 0.862 121.827 121.223 -0.431 0.000 2.872 73 L HA 0.219 4.557 4.340 -0.004 0.000 0.245 73 L C 0.220 177.012 176.870 -0.131 0.000 1.211 73 L CA 0.144 54.799 54.840 -0.308 0.000 1.013 73 L CB 0.389 42.220 42.059 -0.380 0.000 1.326 73 L HN 0.139 nan 8.230 nan 0.000 0.525 74 E N -0.695 119.466 120.200 -0.065 0.000 2.995 74 E HA 0.035 4.383 4.350 -0.004 0.000 0.203 74 E C 0.876 177.408 176.600 -0.114 0.000 0.980 74 E CA -0.153 56.218 56.400 -0.048 0.000 1.172 74 E CB 0.817 30.564 29.700 0.078 0.000 1.088 74 E HN 0.028 nan 8.360 nan 0.000 0.463 75 K N 1.316 121.664 120.400 -0.087 0.000 2.147 75 K HA -0.080 4.238 4.320 -0.004 0.000 0.205 75 K C 1.833 178.341 176.600 -0.154 0.000 1.049 75 K CA 1.274 57.504 56.287 -0.095 0.000 0.936 75 K CB 0.166 32.637 32.500 -0.048 0.000 0.722 75 K HN 0.055 nan 8.250 nan 0.000 0.446 76 R N 0.296 120.708 120.500 -0.145 0.000 2.070 76 R HA -0.088 4.250 4.340 -0.004 0.000 0.233 76 R C 2.385 178.549 176.300 -0.227 0.000 1.137 76 R CA 1.999 58.010 56.100 -0.149 0.000 0.945 76 R CB -0.670 29.564 30.300 -0.110 0.000 0.845 76 R HN 0.413 nan 8.270 nan 0.000 0.430 77 I N -1.308 119.074 120.570 -0.313 0.000 2.394 77 I HA -0.123 4.045 4.170 -0.004 0.000 0.251 77 I C 2.164 177.785 176.117 -0.827 0.000 1.136 77 I CA 1.478 62.501 61.300 -0.462 0.000 1.425 77 I CB -0.514 37.254 38.000 -0.386 0.000 1.079 77 I HN 0.198 nan 8.210 nan 0.000 0.425 78 E N 2.007 121.603 120.200 -1.006 0.000 2.070 78 E HA -0.274 4.074 4.350 -0.004 0.000 0.197 78 E C 1.885 178.282 176.600 -0.339 0.000 1.004 78 E CA 1.843 57.761 56.400 -0.804 0.000 0.805 78 E CB -0.018 29.496 29.700 -0.311 0.000 0.744 78 E HN 0.549 nan 8.360 nan 0.000 0.451 79 N N 0.355 118.905 118.700 -0.250 0.000 2.216 79 N HA -0.120 4.618 4.740 -0.004 0.000 0.183 79 N C 1.935 177.363 175.510 -0.137 0.000 1.017 79 N CA 0.480 53.443 53.050 -0.145 0.000 0.861 79 N CB -0.282 38.138 38.487 -0.112 0.000 0.986 79 N HN 0.151 nan 8.380 nan 0.000 0.428 80 L N 1.736 122.858 121.223 -0.169 0.000 1.990 80 L HA -0.244 4.094 4.340 -0.004 0.000 0.213 80 L C 2.065 178.863 176.870 -0.119 0.000 1.072 80 L CA 1.633 56.390 54.840 -0.138 0.000 0.755 80 L CB -0.685 41.286 42.059 -0.147 0.000 0.889 80 L HN 0.174 nan 8.230 nan 0.000 0.432 81 N N -0.394 118.228 118.700 -0.130 0.000 2.069 81 N HA -0.291 4.447 4.740 -0.004 0.000 0.191 81 N C 1.931 177.423 175.510 -0.030 0.000 1.031 81 N CA 1.867 54.896 53.050 -0.035 0.000 0.852 81 N CB -0.197 38.337 38.487 0.079 0.000 1.018 81 N HN 0.260 nan 8.380 nan 0.000 0.423 82 K N 0.608 120.984 120.400 -0.039 0.000 2.063 82 K HA -0.231 4.087 4.320 -0.004 0.000 0.208 82 K C 1.992 178.559 176.600 -0.056 0.000 1.048 82 K CA 1.460 57.731 56.287 -0.028 0.000 0.928 82 K CB -0.194 32.290 32.500 -0.026 0.000 0.713 82 K HN 0.198 nan 8.250 nan 0.000 0.442 83 K N 1.285 121.636 120.400 -0.082 0.000 2.063 83 K HA -0.150 4.168 4.320 -0.004 0.000 0.208 83 K C 2.168 178.671 176.600 -0.162 0.000 1.048 83 K CA 1.636 57.861 56.287 -0.103 0.000 0.928 83 K CB -0.257 32.182 32.500 -0.101 0.000 0.713 83 K HN 0.392 nan 8.250 nan 0.000 0.442 84 I N -0.607 119.844 120.570 -0.199 0.000 2.439 84 I HA -0.192 3.976 4.170 -0.004 0.000 0.251 84 I C 0.896 176.741 176.117 -0.453 0.000 1.139 84 I CA 1.623 62.688 61.300 -0.393 0.000 1.438 84 I CB -0.286 37.483 38.000 -0.385 0.000 1.085 84 I HN 0.110 nan 8.210 nan 0.000 0.427 85 D N 1.832 122.129 120.400 -0.170 0.000 2.097 85 D HA -0.188 4.450 4.640 -0.004 0.000 0.195 85 D C 1.795 178.100 176.300 0.009 0.000 0.989 85 D CA 1.554 55.541 54.000 -0.021 0.000 0.827 85 D CB -0.291 40.533 40.800 0.040 0.000 0.966 85 D HN 0.442 nan 8.370 nan 0.000 0.456 86 D N -0.076 120.306 120.400 -0.030 0.000 2.144 86 D HA -0.058 4.579 4.640 -0.004 0.000 0.200 86 D C 2.131 178.431 176.300 0.000 0.000 0.978 86 D CA 1.093 55.094 54.000 0.001 0.000 0.833 86 D CB -0.573 40.217 40.800 -0.017 0.000 0.961 86 D HN 0.243 nan 8.370 nan 0.000 0.470 87 G N 0.329 109.080 108.800 -0.082 0.000 2.446 87 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.217 87 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.217 87 G C 1.346 176.292 174.900 0.077 0.000 1.168 87 G CA 0.340 45.393 45.100 -0.079 0.000 0.771 87 G HN 0.148 nan 8.290 nan 0.000 0.551 88 F N 0.344 120.328 119.950 0.057 0.000 2.186 88 F HA 0.058 4.583 4.527 -0.003 0.000 0.299 88 F C 2.429 178.341 175.800 0.188 0.000 1.090 88 F CA 0.186 58.257 58.000 0.118 0.000 1.307 88 F CB -1.101 38.023 39.000 0.207 0.000 1.019 88 F HN 0.109 nan 8.300 nan 0.000 0.489 89 L N 0.535 121.958 121.223 0.334 0.000 2.046 89 L HA -0.194 4.144 4.340 -0.004 0.000 0.208 89 L C 1.866 178.861 176.870 0.208 0.000 1.077 89 L CA 1.971 56.964 54.840 0.254 0.000 0.747 89 L CB -1.075 41.079 42.059 0.159 0.000 0.896 89 L HN -0.040 nan 8.230 nan 0.000 0.432 90 D N -0.252 120.234 120.400 0.143 0.000 2.144 90 D HA -0.139 4.499 4.640 -0.004 0.000 0.200 90 D C 2.242 178.605 176.300 0.106 0.000 0.978 90 D CA 1.837 55.897 54.000 0.100 0.000 0.833 90 D CB -0.170 40.651 40.800 0.034 0.000 0.961 90 D HN 0.615 nan 8.370 nan 0.000 0.470 91 I N -2.679 117.937 120.570 0.077 0.000 2.406 91 I HA -0.074 4.094 4.170 -0.004 0.000 0.249 91 I C 1.966 178.073 176.117 -0.018 0.000 1.122 91 I CA 0.786 62.076 61.300 -0.016 0.000 1.431 91 I CB -0.969 36.951 38.000 -0.132 0.000 1.087 91 I HN -0.033 nan 8.210 nan 0.000 0.424 92 W N 2.506 123.869 121.300 0.106 0.000 2.388 92 W HA -0.118 4.541 4.660 -0.002 0.000 0.294 92 W C 2.791 179.353 176.519 0.073 0.000 1.212 92 W CA 1.637 59.023 57.345 0.067 0.000 1.271 92 W CB -0.515 28.967 29.460 0.038 0.000 1.126 92 W HN 0.092 nan 8.180 nan 0.000 0.535 93 T N -0.517 114.219 114.554 0.305 0.000 2.674 93 T HA -0.304 4.044 4.350 -0.004 0.000 0.265 93 T C 1.343 176.161 174.700 0.197 0.000 1.039 93 T CA 1.581 63.810 62.100 0.214 0.000 1.150 93 T CB -0.894 68.077 68.868 0.172 0.000 0.864 93 T HN 0.110 nan 8.240 nan 0.000 0.427 94 Y N 2.791 123.133 120.300 0.070 0.000 2.128 94 Y HA -0.219 4.329 4.550 -0.003 0.000 0.284 94 Y C 2.273 178.195 175.900 0.036 0.000 1.154 94 Y CA 1.507 59.629 58.100 0.037 0.000 1.149 94 Y CB -0.512 37.954 38.460 0.010 0.000 0.976 94 Y HN 0.136 nan 8.280 nan 0.000 0.505 95 N N 0.155 118.924 118.700 0.115 0.000 2.120 95 N HA -0.173 4.564 4.740 -0.004 0.000 0.188 95 N C 1.978 177.509 175.510 0.035 0.000 1.024 95 N CA 1.542 54.612 53.050 0.033 0.000 0.852 95 N CB -0.933 37.574 38.487 0.033 0.000 1.003 95 N HN 0.490 nan 8.380 nan 0.000 0.424 96 A N 1.625 124.515 122.820 0.117 0.000 1.877 96 A HA -0.146 4.172 4.320 -0.004 0.000 0.216 96 A C 2.062 179.653 177.584 0.012 0.000 1.186 96 A CA 1.310 53.402 52.037 0.092 0.000 0.620 96 A CB -0.389 18.684 19.000 0.123 0.000 0.822 96 A HN 0.190 nan 8.150 nan 0.000 0.443 97 E N 0.036 120.222 120.200 -0.023 0.000 2.051 97 E HA -0.156 4.192 4.350 -0.004 0.000 0.192 97 E C 2.094 178.624 176.600 -0.116 0.000 0.991 97 E CA 1.113 57.475 56.400 -0.064 0.000 0.799 97 E CB -0.420 29.235 29.700 -0.075 0.000 0.748 97 E HN 0.651 nan 8.360 nan 0.000 0.449 98 L N 0.509 121.609 121.223 -0.206 0.000 2.156 98 L HA -0.149 4.189 4.340 -0.004 0.000 0.208 98 L C 2.627 179.433 176.870 -0.107 0.000 1.095 98 L CA 0.318 55.031 54.840 -0.211 0.000 0.770 98 L CB -0.367 41.480 42.059 -0.354 0.000 0.914 98 L HN 0.138 nan 8.230 nan 0.000 0.439 99 L N -0.212 120.970 121.223 -0.069 0.000 1.989 99 L HA -0.191 4.147 4.340 -0.004 0.000 0.211 99 L C 2.411 179.265 176.870 -0.026 0.000 1.071 99 L CA 1.753 56.576 54.840 -0.028 0.000 0.749 99 L CB -0.484 41.579 42.059 0.007 0.000 0.890 99 L HN -0.098 nan 8.230 nan 0.000 0.431 100 V N -0.294 119.606 119.914 -0.024 0.000 2.295 100 V HA -0.323 3.794 4.120 -0.004 0.000 0.246 100 V C 2.591 178.670 176.094 -0.025 0.000 1.049 100 V CA 2.080 64.368 62.300 -0.019 0.000 1.024 100 V CB -0.565 31.250 31.823 -0.014 0.000 0.648 100 V HN 0.453 nan 8.190 nan 0.000 0.447 101 L N -0.810 120.390 121.223 -0.038 0.000 2.012 101 L HA -0.230 4.108 4.340 -0.004 0.000 0.210 101 L C 2.439 179.290 176.870 -0.030 0.000 1.073 101 L CA 1.725 56.542 54.840 -0.037 0.000 0.748 101 L CB -0.654 41.374 42.059 -0.052 0.000 0.891 101 L HN 0.310 nan 8.230 nan 0.000 0.431 102 L N -0.863 120.339 121.223 -0.035 0.000 2.027 102 L HA -0.168 4.169 4.340 -0.004 0.000 0.206 102 L C 2.700 179.560 176.870 -0.018 0.000 1.074 102 L CA 0.927 55.752 54.840 -0.025 0.000 0.745 102 L CB -0.531 41.512 42.059 -0.027 0.000 0.898 102 L HN 0.182 nan 8.230 nan 0.000 0.433 103 E N 0.163 120.351 120.200 -0.020 0.000 2.153 103 E HA -0.155 4.193 4.350 -0.004 0.000 0.194 103 E C 1.983 178.572 176.600 -0.018 0.000 0.988 103 E CA 0.821 57.208 56.400 -0.022 0.000 0.811 103 E CB -0.366 29.320 29.700 -0.025 0.000 0.746 103 E HN 0.413 nan 8.360 nan 0.000 0.466 104 N N 0.849 119.542 118.700 -0.012 0.000 2.084 104 N HA -0.185 4.553 4.740 -0.004 0.000 0.190 104 N C 1.785 177.297 175.510 0.004 0.000 1.030 104 N CA 1.413 54.461 53.050 -0.004 0.000 0.849 104 N CB -0.458 38.026 38.487 -0.005 0.000 1.012 104 N HN 0.303 nan 8.380 nan 0.000 0.423 105 E N 1.117 121.318 120.200 0.001 0.000 2.147 105 E HA -0.180 4.168 4.350 -0.004 0.000 0.199 105 E C 1.813 178.428 176.600 0.025 0.000 1.005 105 E CA 1.476 57.881 56.400 0.009 0.000 0.810 105 E CB 0.013 29.714 29.700 0.001 0.000 0.736 105 E HN 0.282 nan 8.360 nan 0.000 0.460 106 R N -0.843 119.668 120.500 0.017 0.000 2.127 106 R HA 0.068 4.406 4.340 -0.004 0.000 0.217 106 R C 2.373 178.693 176.300 0.033 0.000 1.074 106 R CA 1.459 57.577 56.100 0.031 0.000 0.991 106 R CB -0.053 30.253 30.300 0.009 0.000 0.895 106 R HN 0.179 nan 8.270 nan 0.000 0.450 107 T N 1.349 115.903 114.554 0.000 0.000 2.777 107 T HA -0.085 4.263 4.350 -0.004 0.000 0.266 107 T C 1.539 176.277 174.700 0.063 0.000 1.040 107 T CA 0.889 62.978 62.100 -0.018 0.000 1.141 107 T CB -0.069 68.785 68.868 -0.022 0.000 0.868 107 T HN -0.020 nan 8.240 nan 0.000 0.444 108 L N 1.538 122.810 121.223 0.082 0.000 2.046 108 L HA -0.032 4.306 4.340 -0.004 0.000 0.208 108 L C 2.176 179.108 176.870 0.102 0.000 1.077 108 L CA 1.596 56.498 54.840 0.104 0.000 0.747 108 L CB -0.859 41.230 42.059 0.049 0.000 0.896 108 L HN 0.171 nan 8.230 nan 0.000 0.432 109 D N -2.081 118.383 120.400 0.107 0.000 2.219 109 D HA -0.223 4.415 4.640 -0.004 0.000 0.205 109 D C 2.041 178.412 176.300 0.118 0.000 0.970 109 D CA 0.787 54.888 54.000 0.167 0.000 0.851 109 D CB -0.000 40.926 40.800 0.211 0.000 0.943 109 D HN 0.355 nan 8.370 nan 0.000 0.488 110 Y N 1.518 121.764 120.300 -0.090 0.000 2.145 110 Y HA -0.240 4.307 4.550 -0.004 0.000 0.286 110 Y C 2.373 178.110 175.900 -0.272 0.000 1.145 110 Y CA 1.739 59.706 58.100 -0.222 0.000 1.148 110 Y CB -0.308 37.978 38.460 -0.290 0.000 0.981 110 Y HN 0.075 nan 8.280 nan 0.000 0.507 111 H N -0.610 118.371 119.070 -0.148 0.000 2.353 111 H HA -0.143 4.411 4.556 -0.004 0.000 0.300 111 H C 1.918 177.074 175.328 -0.286 0.000 1.090 111 H CA 1.677 57.588 56.048 -0.228 0.000 1.327 111 H CB -0.585 29.105 29.762 -0.119 0.000 1.383 111 H HN 0.403 nan 8.280 nan 0.000 0.508 112 D N 0.279 120.641 120.400 -0.064 0.000 2.116 112 D HA -0.158 4.480 4.640 -0.004 0.000 0.193 112 D C 2.438 178.584 176.300 -0.256 0.000 0.998 112 D CA 1.639 55.581 54.000 -0.096 0.000 0.836 112 D CB -0.175 40.660 40.800 0.060 0.000 0.951 112 D HN 0.233 nan 8.370 nan 0.000 0.449 113 S N -0.450 114.941 115.700 -0.514 0.000 2.370 113 S HA -0.168 4.300 4.470 -0.004 0.000 0.226 113 S C 1.832 176.049 174.600 -0.639 0.000 1.033 113 S CA 1.347 58.973 58.200 -0.957 0.000 1.011 113 S CB -0.295 62.107 63.200 -1.331 0.000 0.852 113 S HN 0.218 nan 8.310 nan 0.000 0.457 114 N N 1.020 119.321 118.700 -0.666 0.000 2.142 114 N HA -0.042 4.696 4.740 -0.004 0.000 0.186 114 N C 1.841 176.979 175.510 -0.620 0.000 1.023 114 N CA 1.453 54.077 53.050 -0.710 0.000 0.852 114 N CB -0.849 37.024 38.487 -1.023 0.000 0.998 114 N HN 0.314 nan 8.380 nan 0.000 0.424 115 V N 1.641 121.216 119.914 -0.564 0.000 2.295 115 V HA -0.235 3.883 4.120 -0.004 0.000 0.246 115 V C 2.437 178.436 176.094 -0.158 0.000 1.049 115 V CA 1.665 63.750 62.300 -0.358 0.000 1.024 115 V CB -0.480 31.172 31.823 -0.285 0.000 0.648 115 V HN 0.300 nan 8.190 nan 0.000 0.447 116 K N 0.809 121.131 120.400 -0.130 0.000 2.103 116 K HA -0.206 4.112 4.320 -0.004 0.000 0.207 116 K C 1.768 178.426 176.600 0.096 0.000 1.048 116 K CA 1.982 58.308 56.287 0.065 0.000 0.930 116 K CB -0.311 32.245 32.500 0.093 0.000 0.716 116 K HN 0.439 nan 8.250 nan 0.000 0.444 117 N N 0.167 118.831 118.700 -0.060 0.000 2.354 117 N HA -0.088 4.650 4.740 -0.004 0.000 0.179 117 N C 1.427 176.939 175.510 0.004 0.000 1.021 117 N CA 0.734 53.760 53.050 -0.040 0.000 0.887 117 N CB -0.130 38.279 38.487 -0.131 0.000 0.974 117 N HN 0.155 nan 8.380 nan 0.000 0.437 118 L N -0.154 121.059 121.223 -0.018 0.000 2.072 118 L HA -0.042 4.296 4.340 -0.004 0.000 0.205 118 L C 2.079 179.042 176.870 0.155 0.000 1.079 118 L CA 1.270 56.129 54.840 0.032 0.000 0.752 118 L CB -0.764 41.261 42.059 -0.056 0.000 0.906 118 L HN 0.103 nan 8.230 nan 0.000 0.436 119 Y N 0.553 120.915 120.300 0.102 0.000 2.128 119 Y HA -0.272 4.276 4.550 -0.004 0.000 0.284 119 Y C 2.460 178.489 175.900 0.216 0.000 1.154 119 Y CA 2.237 60.473 58.100 0.227 0.000 1.149 119 Y CB -0.064 38.559 38.460 0.273 0.000 0.976 119 Y HN 0.308 nan 8.280 nan 0.000 0.505 120 E N -0.259 120.061 120.200 0.199 0.000 2.150 120 E HA -0.192 4.156 4.350 -0.004 0.000 0.193 120 E C 2.178 178.774 176.600 -0.008 0.000 0.985 120 E CA 0.585 57.033 56.400 0.080 0.000 0.814 120 E CB -0.076 29.700 29.700 0.126 0.000 0.752 120 E HN 0.298 nan 8.360 nan 0.000 0.466 121 K N 0.782 121.189 120.400 0.011 0.000 2.152 121 K HA -0.143 4.175 4.320 -0.004 0.000 0.206 121 K C 1.928 178.491 176.600 -0.062 0.000 1.048 121 K CA 0.936 57.221 56.287 -0.003 0.000 0.933 121 K CB 0.081 32.603 32.500 0.036 0.000 0.721 121 K HN 0.043 nan 8.250 nan 0.000 0.447 122 V N 0.551 120.390 119.914 -0.125 0.000 2.379 122 V HA -0.110 4.008 4.120 -0.004 0.000 0.243 122 V C 2.517 178.284 176.094 -0.546 0.000 1.035 122 V CA 1.361 63.467 62.300 -0.322 0.000 1.035 122 V CB -0.466 31.158 31.823 -0.333 0.000 0.673 122 V HN 0.335 nan 8.190 nan 0.000 0.457 123 R N 0.121 120.332 120.500 -0.481 0.000 2.105 123 R HA -0.195 4.143 4.340 -0.004 0.000 0.239 123 R C 2.500 178.676 176.300 -0.207 0.000 1.135 123 R CA 1.877 57.776 56.100 -0.334 0.000 0.967 123 R CB -0.420 29.836 30.300 -0.073 0.000 0.861 123 R HN 0.442 nan 8.270 nan 0.000 0.442 124 S N 0.084 115.696 115.700 -0.146 0.000 2.383 124 S HA -0.200 4.268 4.470 -0.004 0.000 0.229 124 S C 1.810 176.361 174.600 -0.083 0.000 1.030 124 S CA 1.541 59.691 58.200 -0.084 0.000 1.002 124 S CB -0.034 63.137 63.200 -0.048 0.000 0.829 124 S HN 0.476 nan 8.310 nan 0.000 0.467 125 Q N -0.332 119.401 119.800 -0.111 0.000 2.089 125 Q HA 0.164 4.502 4.340 -0.004 0.000 0.195 125 Q C 2.109 178.118 176.000 0.016 0.000 0.963 125 Q CA 0.936 56.726 55.803 -0.021 0.000 0.834 125 Q CB 0.015 28.721 28.738 -0.052 0.000 0.906 125 Q HN 0.492 nan 8.270 nan 0.000 0.452 126 L N -0.062 121.028 121.223 -0.222 0.000 2.131 126 L HA -0.015 4.323 4.340 -0.004 0.000 0.206 126 L C 0.878 177.821 176.870 0.120 0.000 1.087 126 L CA 0.480 55.203 54.840 -0.194 0.000 0.767 126 L CB -0.341 41.392 42.059 -0.544 0.000 0.917 126 L HN 0.126 nan 8.230 nan 0.000 0.441 127 K N 0.236 120.634 120.400 -0.004 0.000 1.779 127 K HA -0.319 3.999 4.320 -0.004 0.000 0.128 127 K C 0.749 177.444 176.600 0.157 0.000 1.288 127 K CA 1.864 58.179 56.287 0.046 0.000 0.398 127 K CB -1.125 31.338 32.500 -0.061 0.000 0.609 127 K HN 0.402 nan 8.250 nan 0.000 0.874 128 N N 1.488 120.351 118.700 0.272 0.000 2.313 128 N HA 0.038 4.776 4.740 -0.004 0.000 0.207 128 N C 0.237 176.010 175.510 0.440 0.000 1.141 128 N CA 0.472 53.714 53.050 0.318 0.000 0.830 128 N CB -0.035 38.605 38.487 0.254 0.000 1.008 128 N HN 0.273 nan 8.380 nan 0.000 0.481 129 N N 0.171 119.144 118.700 0.456 0.000 2.463 129 N HA 0.136 4.874 4.740 -0.004 0.000 0.181 129 N C -0.228 175.470 175.510 0.314 0.000 1.078 129 N CA 0.362 53.693 53.050 0.469 0.000 0.902 129 N CB 0.395 39.197 38.487 0.525 0.000 0.970 129 N HN 0.508 nan 8.380 nan 0.000 0.451 130 A N -0.390 122.461 122.820 0.051 0.000 2.498 130 A HA 0.486 4.804 4.320 -0.004 0.000 0.298 130 A C -0.600 176.808 177.584 -0.292 0.000 1.075 130 A CA -0.721 51.107 52.037 -0.348 0.000 0.714 130 A CB 1.808 20.458 19.000 -0.583 0.000 1.299 130 A HN -0.047 nan 8.150 nan 0.000 0.407 131 K N 1.396 121.489 120.400 -0.511 0.000 2.234 131 K HA 0.238 4.556 4.320 -0.004 0.000 0.277 131 K C -0.649 175.877 176.600 -0.124 0.000 1.038 131 K CA -0.139 55.990 56.287 -0.262 0.000 0.888 131 K CB 0.653 32.954 32.500 -0.332 0.000 1.091 131 K HN 0.782 nan 8.250 nan 0.000 0.467 132 E N 4.324 124.493 120.200 -0.052 0.000 2.159 132 E HA -0.011 4.337 4.350 -0.004 0.000 0.272 132 E C 0.734 177.253 176.600 -0.134 0.000 1.138 132 E CA -0.004 56.305 56.400 -0.152 0.000 0.915 132 E CB 0.476 30.122 29.700 -0.090 0.000 1.028 132 E HN 0.555 nan 8.360 nan 0.000 0.423 133 I N 2.691 123.162 120.570 -0.164 0.000 2.876 133 I HA 0.018 4.185 4.170 -0.004 0.000 0.264 133 I C 1.108 177.176 176.117 -0.080 0.000 1.204 133 I CA 0.581 61.824 61.300 -0.094 0.000 1.485 133 I CB -0.122 37.836 38.000 -0.069 0.000 1.103 133 I HN 0.733 nan 8.210 nan 0.000 0.446 134 G N 0.853 109.584 108.800 -0.115 0.000 2.746 134 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.685 134 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.685 134 G C 0.229 175.110 174.900 -0.033 0.000 1.350 134 G CA -0.178 44.871 45.100 -0.086 0.000 0.837 134 G HN 0.282 nan 8.290 nan 0.000 0.564 135 N N -1.125 117.587 118.700 0.021 0.000 2.800 135 N HA 0.023 4.761 4.740 -0.004 0.000 0.250 135 N C 1.838 177.369 175.510 0.034 0.000 1.078 135 N CA 3.158 56.228 53.050 0.033 0.000 0.804 135 N CB -1.144 37.362 38.487 0.031 0.000 1.135 135 N HN 2.740 nan 8.380 nan 0.000 0.565 136 G N -1.902 106.915 108.800 0.028 0.000 2.153 136 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.252 136 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.252 136 G C 0.338 175.343 174.900 0.175 0.000 0.994 136 G CA 0.519 45.684 45.100 0.109 0.000 0.698 136 G HN 0.657 nan 8.290 nan 0.000 0.521 137 C N -0.341 118.960 119.300 0.001 0.000 2.391 137 C HA 0.824 5.282 4.460 -0.004 0.000 0.339 137 C C 0.072 174.873 174.990 -0.315 0.000 1.205 137 C CA -0.876 58.139 59.018 -0.006 0.000 1.937 137 C CB 0.616 28.404 27.740 0.081 0.000 2.341 137 C HN 0.308 nan 8.230 nan 0.000 0.516 138 F N 1.256 121.184 119.950 -0.037 0.000 2.482 138 F HA 0.431 4.956 4.527 -0.004 0.000 0.331 138 F C 0.299 175.903 175.800 -0.326 0.000 1.115 138 F CA -0.460 57.389 58.000 -0.250 0.000 0.955 138 F CB 1.021 39.748 39.000 -0.455 0.000 1.136 138 F HN 0.550 nan 8.300 nan 0.000 0.452 139 E N 3.627 123.715 120.200 -0.188 0.000 2.109 139 E HA 0.338 4.686 4.350 -0.004 0.000 0.278 139 E C -1.205 175.151 176.600 -0.407 0.000 0.954 139 E CA -0.639 55.633 56.400 -0.214 0.000 0.779 139 E CB 0.716 30.317 29.700 -0.166 0.000 1.093 139 E HN 0.404 nan 8.360 nan 0.000 0.401 140 F N 3.223 123.021 119.950 -0.254 0.000 2.484 140 F HA 0.043 4.568 4.527 -0.004 0.000 0.360 140 F C 0.619 176.241 175.800 -0.296 0.000 1.101 140 F CA -0.018 57.761 58.000 -0.369 0.000 1.251 140 F CB 0.392 39.083 39.000 -0.515 0.000 1.132 140 F HN 0.628 nan 8.300 nan 0.000 0.570 141 Y N 0.972 121.314 120.300 0.071 0.000 2.502 141 Y HA 0.052 4.600 4.550 -0.003 0.000 0.295 141 Y C 0.395 176.399 175.900 0.173 0.000 1.193 141 Y CA -0.090 58.078 58.100 0.114 0.000 1.295 141 Y CB -1.373 37.172 38.460 0.141 0.000 1.059 141 Y HN 0.565 nan 8.280 nan 0.000 0.514 142 H N -3.678 115.545 119.070 0.255 0.000 2.990 142 H HA 0.459 5.013 4.556 -0.004 0.000 0.343 142 H C -0.896 174.446 175.328 0.023 0.000 1.270 142 H CA -1.700 54.432 56.048 0.141 0.000 1.118 142 H CB 0.649 30.500 29.762 0.149 0.000 1.861 142 H HN -0.267 nan 8.280 nan 0.000 0.544 143 K N 0.696 121.212 120.400 0.194 0.000 2.447 143 K HA 0.243 4.561 4.320 -0.004 0.000 0.281 143 K C -0.925 175.652 176.600 -0.039 0.000 1.031 143 K CA -0.019 56.295 56.287 0.045 0.000 1.019 143 K CB 0.406 32.928 32.500 0.037 0.000 0.918 143 K HN 0.549 nan 8.250 nan 0.000 0.476 144 c N 5.386 123.796 118.600 -0.317 0.000 2.437 144 c HA 0.177 4.745 4.570 -0.004 0.000 0.307 144 c C -0.323 173.559 174.090 -0.347 0.000 1.093 144 c CA -0.925 55.109 56.329 -0.492 0.000 1.463 144 c CB -0.996 40.794 42.510 -1.201 0.000 1.926 144 c HN 0.904 nan 8.230 nan 0.000 0.420 145 D N 3.462 123.738 120.400 -0.207 0.000 2.447 145 D HA 0.173 4.811 4.640 -0.004 0.000 0.265 145 D C 0.973 177.163 176.300 -0.183 0.000 1.250 145 D CA -0.396 53.504 54.000 -0.168 0.000 1.046 145 D CB 0.558 41.303 40.800 -0.091 0.000 1.095 145 D HN 0.322 nan 8.370 nan 0.000 0.555 146 N N -1.037 117.566 118.700 -0.162 0.000 2.149 146 N HA -0.141 4.597 4.740 -0.004 0.000 0.188 146 N C 1.732 177.195 175.510 -0.078 0.000 1.019 146 N CA 2.088 55.053 53.050 -0.142 0.000 0.857 146 N CB -0.785 37.636 38.487 -0.109 0.000 0.997 146 N HN 0.739 nan 8.380 nan 0.000 0.426 147 T N -2.192 112.329 114.554 -0.054 0.000 2.812 147 T HA -0.099 4.249 4.350 -0.004 0.000 0.264 147 T C 2.382 177.075 174.700 -0.011 0.000 1.042 147 T CA 0.950 63.037 62.100 -0.021 0.000 1.140 147 T CB -1.027 67.837 68.868 -0.007 0.000 0.870 147 T HN 0.359 nan 8.240 nan 0.000 0.445 148 c N 1.785 120.368 118.600 -0.028 0.000 2.432 148 c HA -0.013 4.554 4.570 -0.004 0.000 0.277 148 c C 2.711 176.767 174.090 -0.056 0.000 1.249 148 c CA 0.786 57.100 56.329 -0.026 0.000 1.725 148 c CB -1.456 40.980 42.510 -0.124 0.000 2.028 148 c HN 0.461 nan 8.230 nan 0.000 0.477 149 M N 0.740 120.260 119.600 -0.133 0.000 2.106 149 M HA -0.142 4.336 4.480 -0.004 0.000 0.259 149 M C 2.023 178.282 176.300 -0.069 0.000 1.068 149 M CA 1.832 57.059 55.300 -0.120 0.000 1.100 149 M CB -1.534 30.997 32.600 -0.115 0.000 1.351 149 M HN 0.579 nan 8.290 nan 0.000 0.404 150 E N -0.345 119.834 120.200 -0.035 0.000 2.216 150 E HA -0.090 4.258 4.350 -0.004 0.000 0.192 150 E C 1.997 178.602 176.600 0.008 0.000 0.988 150 E CA 1.206 57.597 56.400 -0.016 0.000 0.834 150 E CB -0.039 29.665 29.700 0.006 0.000 0.772 150 E HN 0.568 nan 8.360 nan 0.000 0.479 151 S N 0.495 116.218 115.700 0.039 0.000 2.399 151 S HA -0.116 4.352 4.470 -0.004 0.000 0.231 151 S C 2.121 176.791 174.600 0.117 0.000 1.022 151 S CA 0.959 59.211 58.200 0.087 0.000 0.983 151 S CB -0.307 62.963 63.200 0.118 0.000 0.803 151 S HN 0.049 nan 8.310 nan 0.000 0.480 152 V N 1.879 121.842 119.914 0.082 0.000 2.407 152 V HA -0.038 4.080 4.120 -0.004 0.000 0.245 152 V C 2.638 178.696 176.094 -0.059 0.000 1.041 152 V CA 1.785 64.095 62.300 0.017 0.000 1.040 152 V CB -0.682 31.100 31.823 -0.068 0.000 0.671 152 V HN 0.465 nan 8.190 nan 0.000 0.455 153 K N 1.628 121.947 120.400 -0.135 0.000 2.147 153 K HA -0.142 4.176 4.320 -0.004 0.000 0.205 153 K C 1.118 177.741 176.600 0.037 0.000 1.049 153 K CA 1.629 57.809 56.287 -0.179 0.000 0.936 153 K CB -0.222 32.136 32.500 -0.237 0.000 0.722 153 K HN 0.702 nan 8.250 nan 0.000 0.446 154 N N -1.115 117.613 118.700 0.045 0.000 2.338 154 N HA 0.110 4.848 4.740 -0.004 0.000 0.251 154 N C 0.434 175.987 175.510 0.071 0.000 1.199 154 N CA 0.275 53.368 53.050 0.073 0.000 0.879 154 N CB 0.889 39.417 38.487 0.068 0.000 1.159 154 N HN 0.131 nan 8.380 nan 0.000 0.514 155 G N -0.082 108.762 108.800 0.072 0.000 2.148 155 G HA2 -0.321 3.636 3.960 -0.004 0.000 0.254 155 G HA3 -0.321 3.636 3.960 -0.004 0.000 0.254 155 G C 0.505 175.460 174.900 0.093 0.000 0.981 155 G CA 0.771 45.918 45.100 0.077 0.000 0.670 155 G HN 0.767 nan 8.290 nan 0.000 0.528 156 T N -2.464 112.151 114.554 0.102 0.000 3.258 156 T HA 0.475 4.823 4.350 -0.004 0.000 0.263 156 T C 0.411 175.193 174.700 0.136 0.000 0.983 156 T CA -0.299 61.860 62.100 0.097 0.000 0.907 156 T CB 0.189 69.094 68.868 0.063 0.000 1.096 156 T HN 0.641 nan 8.240 nan 0.000 0.556 157 Y N 2.377 122.713 120.300 0.060 0.000 2.511 157 Y HA 0.268 4.815 4.550 -0.004 0.000 0.332 157 Y C 0.185 176.168 175.900 0.138 0.000 1.177 157 Y CA -0.672 57.487 58.100 0.099 0.000 1.422 157 Y CB 0.544 39.061 38.460 0.096 0.000 1.271 157 Y HN 0.211 nan 8.280 nan 0.000 0.550 158 D N 6.067 126.198 120.400 -0.449 0.000 2.456 158 D HA -0.036 4.602 4.640 -0.004 0.000 0.219 158 D C 0.382 176.422 176.300 -0.434 0.000 1.126 158 D CA -0.089 53.732 54.000 -0.298 0.000 0.890 158 D CB 0.204 40.873 40.800 -0.219 0.000 1.025 158 D HN 0.829 nan 8.370 nan 0.000 0.511 159 Y N 5.815 125.975 120.300 -0.233 0.000 2.097 159 Y HA -0.100 4.448 4.550 -0.004 0.000 0.282 159 Y C -1.095 174.801 175.900 -0.006 0.000 1.152 159 Y CA 1.684 59.784 58.100 -0.000 0.000 1.136 159 Y CB -0.856 37.706 38.460 0.169 0.000 0.975 159 Y HN 0.355 nan 8.280 nan 0.000 0.498 160 P HA -0.186 nan 4.420 nan 0.000 0.217 160 P C 1.212 178.355 177.300 -0.261 0.000 1.150 160 P CA 2.130 65.151 63.100 -0.131 0.000 0.832 160 P CB -0.153 31.536 31.700 -0.019 0.000 0.787 161 K N -1.109 119.091 120.400 -0.333 0.000 2.144 161 K HA -0.213 4.105 4.320 -0.004 0.000 0.209 161 K C 1.204 177.386 176.600 -0.697 0.000 1.047 161 K CA 1.731 57.682 56.287 -0.560 0.000 0.927 161 K CB -0.372 31.649 32.500 -0.797 0.000 0.716 161 K HN 0.200 nan 8.250 nan 0.000 0.454 162 Y N -0.793 119.271 120.300 -0.394 0.000 2.445 162 Y HA 0.103 4.651 4.550 -0.004 0.000 0.247 162 Y C 2.170 177.878 175.900 -0.319 0.000 1.129 162 Y CA 0.215 58.045 58.100 -0.450 0.000 1.251 162 Y CB 0.389 38.351 38.460 -0.831 0.000 1.176 162 Y HN 0.121 nan 8.280 nan 0.000 0.522 163 S N 0.075 115.627 115.700 -0.247 0.000 2.370 163 S HA -0.261 4.207 4.470 -0.004 0.000 0.226 163 S C 1.676 176.228 174.600 -0.080 0.000 1.033 163 S CA 1.721 59.779 58.200 -0.237 0.000 1.011 163 S CB -0.341 62.661 63.200 -0.330 0.000 0.852 163 S HN 0.525 nan 8.310 nan 0.000 0.457 164 E N 1.219 121.374 120.200 -0.075 0.000 2.047 164 E HA -0.150 4.197 4.350 -0.004 0.000 0.191 164 E C 2.271 178.868 176.600 -0.005 0.000 0.987 164 E CA 1.232 57.610 56.400 -0.037 0.000 0.799 164 E CB -0.189 29.482 29.700 -0.048 0.000 0.752 164 E HN 0.754 nan 8.360 nan 0.000 0.449 165 E N 0.374 120.579 120.200 0.009 0.000 2.058 165 E HA -0.252 4.096 4.350 -0.004 0.000 0.194 165 E C 1.997 178.665 176.600 0.113 0.000 0.997 165 E CA 1.132 57.571 56.400 0.064 0.000 0.801 165 E CB -0.085 29.672 29.700 0.095 0.000 0.746 165 E HN 0.238 nan 8.360 nan 0.000 0.450 166 A N 1.856 124.769 122.820 0.155 0.000 1.877 166 A HA -0.247 4.071 4.320 -0.004 0.000 0.216 166 A C 2.107 179.711 177.584 0.033 0.000 1.186 166 A CA 2.178 54.351 52.037 0.227 0.000 0.620 166 A CB -0.623 18.579 19.000 0.337 0.000 0.822 166 A HN 0.375 nan 8.150 nan 0.000 0.443 167 K N -0.226 120.175 120.400 0.002 0.000 2.148 167 K HA 0.016 4.334 4.320 -0.004 0.000 0.204 167 K C 1.740 178.298 176.600 -0.071 0.000 1.050 167 K CA 1.403 57.655 56.287 -0.058 0.000 0.942 167 K CB -0.466 32.023 32.500 -0.018 0.000 0.724 167 K HN 0.381 nan 8.250 nan 0.000 0.446 168 L N 1.344 122.549 121.223 -0.030 0.000 2.017 168 L HA -0.174 4.164 4.340 -0.004 0.000 0.208 168 L C 1.770 178.619 176.870 -0.035 0.000 1.073 168 L CA 1.329 56.156 54.840 -0.021 0.000 0.745 168 L CB -0.479 41.582 42.059 0.005 0.000 0.894 168 L HN 0.329 nan 8.230 nan 0.000 0.432 169 N N -0.459 118.226 118.700 -0.025 0.000 2.512 169 N HA -0.067 4.671 4.740 -0.004 0.000 0.183 169 N C 0.898 176.321 175.510 -0.144 0.000 1.073 169 N CA 0.429 53.472 53.050 -0.012 0.000 0.911 169 N CB -0.147 38.407 38.487 0.112 0.000 0.964 169 N HN 0.280 nan 8.380 nan 0.000 0.447 170 R N 0.000 120.304 120.500 -0.327 0.000 2.786 170 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 170 R CA 0.000 55.774 56.100 -0.544 0.000 0.921 170 R CB 0.000 29.888 30.300 -0.687 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535