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 3lzg_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWTGMVDG WYGYHHQNEQ GSGYAADLKS TQNAIDEITN DATA SEQUENCE KVNSVIEKMN TQFTAVGKEF NHLEKRIENL NKKVDDGFLD IWTYNAELLV DATA SEQUENCE LLENERTLDY HDSNVKNLYE KVRSQLKNNA KEIGNGCFEF YHKcDNTcME DATA SEQUENCE SVKNGTYDYP KYSEEAKLNR EEIDS 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.873 174.900 -0.045 0.000 0.946 1 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 2 L N -0.268 120.915 121.223 -0.065 0.000 2.051 2 L HA 0.068 4.408 4.340 -0.000 0.000 0.214 2 L C 2.335 178.949 176.870 -0.427 0.000 1.076 2 L CA 2.252 56.947 54.840 -0.243 0.000 0.758 2 L CB -0.499 41.402 42.059 -0.263 0.000 0.890 2 L HN 0.426 nan 8.230 nan 0.000 0.433 3 F N -1.592 118.344 119.950 -0.024 0.000 2.695 3 F HA 0.338 4.865 4.527 -0.000 0.000 0.303 3 F C 1.876 177.694 175.800 0.030 0.000 1.091 3 F CA 0.485 58.482 58.000 -0.005 0.000 1.300 3 F CB -0.081 38.904 39.000 -0.025 0.000 1.071 3 F HN 0.128 nan 8.300 nan 0.000 0.578 4 G N 0.385 109.246 108.800 0.100 0.000 2.245 4 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.264 4 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.264 4 G C 1.331 176.198 174.900 -0.056 0.000 0.985 4 G CA 0.563 45.716 45.100 0.088 0.000 0.625 4 G HN 0.550 nan 8.290 nan 0.000 0.536 5 A N 0.454 123.116 122.820 -0.262 0.000 1.823 5 A HA 0.516 4.836 4.320 -0.000 0.000 0.214 5 A C 1.358 178.549 177.584 -0.655 0.000 1.225 5 A CA 1.103 52.580 52.037 -0.932 0.000 0.604 5 A CB -0.308 18.332 19.000 -0.599 0.000 0.878 5 A HN 0.859 nan 8.150 nan 0.000 0.450 6 I N 0.028 120.378 120.570 -0.365 0.000 2.664 6 I HA 0.177 4.347 4.170 -0.000 0.000 0.284 6 I C 1.310 177.306 176.117 -0.203 0.000 1.154 6 I CA 0.683 61.826 61.300 -0.262 0.000 1.402 6 I CB 0.197 38.096 38.000 -0.168 0.000 1.395 6 I HN 0.676 nan 8.210 nan 0.000 0.545 7 A N 4.448 127.148 122.820 -0.199 0.000 2.861 7 A HA -0.188 4.132 4.320 -0.000 0.000 0.261 7 A C 1.100 178.607 177.584 -0.129 0.000 1.351 7 A CA 1.181 53.133 52.037 -0.141 0.000 0.904 7 A CB -2.108 16.834 19.000 -0.098 0.000 1.076 7 A HN 0.960 nan 8.150 nan 0.000 0.729 8 G N -0.988 107.701 108.800 -0.185 0.000 2.930 8 G HA2 0.457 4.417 3.960 -0.000 0.000 0.209 8 G HA3 0.457 4.417 3.960 -0.000 0.000 0.209 8 G C 0.837 175.669 174.900 -0.113 0.000 2.018 8 G CA 0.335 45.361 45.100 -0.123 0.000 0.751 8 G HN 1.081 nan 8.290 nan 0.000 0.770 9 F N 0.452 120.315 119.950 -0.146 0.000 2.293 9 F HA 0.390 4.917 4.527 0.000 0.000 0.300 9 F C 0.922 176.596 175.800 -0.209 0.000 1.086 9 F CA 0.098 57.983 58.000 -0.191 0.000 1.375 9 F CB -0.272 38.574 39.000 -0.257 0.000 1.045 9 F HN -0.116 nan 8.300 nan 0.000 0.516 10 I N 1.507 121.738 120.570 -0.565 0.000 2.377 10 I HA 0.136 4.306 4.170 -0.000 0.000 0.282 10 I C 1.139 177.085 176.117 -0.286 0.000 1.091 10 I CA -0.255 60.804 61.300 -0.402 0.000 1.207 10 I CB 0.660 38.348 38.000 -0.521 0.000 1.429 10 I HN 0.146 nan 8.210 nan 0.000 0.491 11 E N 3.525 123.625 120.200 -0.167 0.000 2.113 11 E HA -0.204 4.146 4.350 -0.000 0.000 0.210 11 E C 1.076 177.606 176.600 -0.117 0.000 1.040 11 E CA 1.657 57.989 56.400 -0.113 0.000 0.847 11 E CB 0.203 29.869 29.700 -0.057 0.000 0.755 11 E HN 0.807 nan 8.360 nan 0.000 0.459 12 G N -1.988 106.736 108.800 -0.127 0.000 2.766 12 G HA2 0.546 4.505 3.960 -0.000 0.000 0.288 12 G HA3 0.546 4.505 3.960 -0.000 0.000 0.288 12 G C -0.442 174.347 174.900 -0.185 0.000 1.408 12 G CA -0.393 44.640 45.100 -0.112 0.000 0.852 12 G HN 0.289 nan 8.290 nan 0.000 0.487 13 G N -1.821 106.912 108.800 -0.112 0.000 2.563 13 G HA2 0.487 4.447 3.960 -0.000 0.000 0.283 13 G HA3 0.487 4.447 3.960 -0.000 0.000 0.283 13 G C -1.323 173.618 174.900 0.069 0.000 1.309 13 G CA -0.453 44.582 45.100 -0.108 0.000 1.022 13 G HN 0.374 nan 8.290 nan 0.000 0.501 14 W N 0.216 121.480 121.300 -0.059 0.000 2.587 14 W HA 0.374 5.034 4.660 -0.000 0.000 0.324 14 W C 0.804 177.206 176.519 -0.194 0.000 1.008 14 W CA -1.049 56.214 57.345 -0.137 0.000 1.265 14 W CB 0.894 30.276 29.460 -0.131 0.000 1.328 14 W HN 0.641 nan 8.180 nan 0.000 0.432 15 T N -1.868 112.681 114.554 -0.008 0.000 3.129 15 T HA 0.074 4.424 4.350 -0.000 0.000 0.251 15 T C 1.655 176.248 174.700 -0.178 0.000 1.117 15 T CA 0.969 63.032 62.100 -0.063 0.000 1.034 15 T CB 0.387 69.234 68.868 -0.035 0.000 0.968 15 T HN 0.431 nan 8.240 nan 0.000 0.526 16 G N 0.993 109.525 108.800 -0.447 0.000 2.494 16 G HA2 0.188 4.148 3.960 -0.000 0.000 0.216 16 G HA3 0.188 4.148 3.960 -0.000 0.000 0.216 16 G C 0.586 175.146 174.900 -0.566 0.000 1.140 16 G CA -0.361 44.293 45.100 -0.743 0.000 0.801 16 G HN 0.551 nan 8.290 nan 0.000 0.536 17 M N 1.995 121.358 119.600 -0.394 0.000 2.206 17 M HA 0.404 4.884 4.480 -0.000 0.000 0.353 17 M C -0.023 176.280 176.300 0.006 0.000 1.242 17 M CA -0.258 55.029 55.300 -0.023 0.000 1.179 17 M CB 1.276 34.025 32.600 0.249 0.000 1.374 17 M HN -0.104 nan 8.290 nan 0.000 0.427 18 V N 3.035 122.946 119.914 -0.006 0.000 3.578 18 V HA 0.036 4.156 4.120 -0.000 0.000 0.290 18 V C 0.707 176.790 176.094 -0.018 0.000 1.376 18 V CA 0.436 62.727 62.300 -0.014 0.000 1.083 18 V CB -0.007 31.803 31.823 -0.023 0.000 0.911 18 V HN 0.869 nan 8.190 nan 0.000 0.433 19 D N 0.187 120.589 120.400 0.002 0.000 2.388 19 D HA 0.426 5.066 4.640 -0.000 0.000 0.221 19 D C 0.708 176.983 176.300 -0.042 0.000 1.133 19 D CA 0.420 54.413 54.000 -0.013 0.000 0.831 19 D CB 0.853 41.667 40.800 0.024 0.000 0.962 19 D HN 0.340 nan 8.370 nan 0.000 0.502 20 G N -1.271 107.491 108.800 -0.062 0.000 2.328 20 G HA2 0.139 4.099 3.960 -0.000 0.000 0.295 20 G HA3 0.139 4.099 3.960 -0.000 0.000 0.295 20 G C -0.886 173.966 174.900 -0.082 0.000 1.413 20 G CA -0.858 44.167 45.100 -0.124 0.000 0.817 20 G HN -0.065 nan 8.290 nan 0.000 0.546 21 W N -0.322 120.785 121.300 -0.322 0.000 2.494 21 W HA 0.284 4.943 4.660 -0.000 0.000 0.286 21 W C 0.144 176.413 176.519 -0.416 0.000 1.218 21 W CA 0.690 57.717 57.345 -0.531 0.000 1.313 21 W CB -0.287 28.556 29.460 -1.027 0.000 1.105 21 W HN 0.410 nan 8.180 nan 0.000 0.561 22 Y N -0.862 119.551 120.300 0.187 0.000 2.477 22 Y HA 0.729 5.279 4.550 -0.000 0.000 0.347 22 Y C 0.623 176.515 175.900 -0.013 0.000 0.981 22 Y CA -1.221 56.897 58.100 0.030 0.000 1.033 22 Y CB 1.174 39.627 38.460 -0.012 0.000 1.245 22 Y HN -0.091 nan 8.280 nan 0.000 0.455 23 G N 0.427 109.266 108.800 0.064 0.000 2.450 23 G HA2 0.509 4.469 3.960 -0.000 0.000 0.273 23 G HA3 0.509 4.469 3.960 -0.000 0.000 0.273 23 G C -2.319 172.542 174.900 -0.066 0.000 1.221 23 G CA -0.880 44.157 45.100 -0.105 0.000 0.900 23 G HN 0.420 nan 8.290 nan 0.000 0.483 24 Y N -0.987 119.668 120.300 0.592 0.000 2.576 24 Y HA 0.761 5.311 4.550 -0.000 0.000 0.346 24 Y C -0.259 175.928 175.900 0.478 0.000 1.018 24 Y CA -0.928 57.549 58.100 0.628 0.000 1.050 24 Y CB 2.240 40.922 38.460 0.371 0.000 1.280 24 Y HN 0.839 nan 8.280 nan 0.000 0.474 25 H N 1.676 120.957 119.070 0.352 0.000 2.572 25 H HA 0.503 5.059 4.556 -0.000 0.000 0.359 25 H C -1.107 174.239 175.328 0.029 0.000 1.134 25 H CA -0.606 55.291 56.048 -0.251 0.000 1.187 25 H CB 1.176 30.415 29.762 -0.872 0.000 1.597 25 H HN 0.809 nan 8.280 nan 0.000 0.524 26 H N 2.647 121.349 119.070 -0.613 0.000 2.894 26 H HA 0.468 5.024 4.556 -0.000 0.000 0.368 26 H C -1.382 173.734 175.328 -0.354 0.000 1.181 26 H CA -1.070 54.805 56.048 -0.287 0.000 1.146 26 H CB 1.995 31.650 29.762 -0.179 0.000 1.839 26 H HN 0.647 nan 8.280 nan 0.000 0.557 27 Q N 1.614 121.391 119.800 -0.038 0.000 2.268 27 Q HA 0.280 4.620 4.340 -0.000 0.000 0.266 27 Q C -1.530 174.487 176.000 0.028 0.000 1.006 27 Q CA -0.659 55.108 55.803 -0.059 0.000 0.824 27 Q CB 2.017 30.750 28.738 -0.008 0.000 1.306 27 Q HN 0.927 nan 8.270 nan 0.000 0.424 28 N N 0.107 118.818 118.700 0.018 0.000 3.277 28 N HA 0.082 4.822 4.740 -0.000 0.000 0.278 28 N C 0.087 175.592 175.510 -0.007 0.000 1.544 28 N CA -0.680 52.370 53.050 0.000 0.000 0.869 28 N CB 0.426 38.901 38.487 -0.021 0.000 1.584 28 N HN 0.527 nan 8.380 nan 0.000 0.564 29 E N -0.579 119.614 120.200 -0.012 0.000 2.160 29 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 29 E C 0.950 177.546 176.600 -0.007 0.000 0.991 29 E CA 1.690 58.086 56.400 -0.008 0.000 0.810 29 E CB 0.078 29.774 29.700 -0.007 0.000 0.742 29 E HN 0.587 nan 8.360 nan 0.000 0.466 30 Q N -0.982 118.815 119.800 -0.003 0.000 2.096 30 Q HA 0.167 4.507 4.340 -0.000 0.000 0.197 30 Q C 0.717 176.717 176.000 0.000 0.000 0.964 30 Q CA 0.814 56.618 55.803 0.002 0.000 0.838 30 Q CB 0.824 29.566 28.738 0.005 0.000 0.906 30 Q HN 0.257 nan 8.270 nan 0.000 0.444 31 G N -0.767 108.031 108.800 -0.003 0.000 2.341 31 G HA2 0.252 4.211 3.960 -0.000 0.000 0.293 31 G HA3 0.252 4.211 3.960 -0.000 0.000 0.293 31 G C -1.123 173.667 174.900 -0.183 0.000 1.298 31 G CA -0.346 44.719 45.100 -0.059 0.000 0.868 31 G HN 0.144 nan 8.290 nan 0.000 0.540 32 S N -1.453 114.049 115.700 -0.329 0.000 2.748 32 S HA 1.011 5.481 4.470 -0.000 0.000 0.299 32 S C 0.423 174.546 174.600 -0.794 0.000 1.119 32 S CA 0.134 57.925 58.200 -0.683 0.000 0.997 32 S CB 1.718 64.665 63.200 -0.423 0.000 1.223 32 S HN 2.767 nan 8.310 nan 0.000 0.541 33 G N -0.929 107.265 108.800 -1.010 0.000 2.317 33 G HA2 0.329 4.289 3.960 -0.000 0.000 0.445 33 G HA3 0.329 4.289 3.960 -0.000 0.000 0.445 33 G C -1.947 172.587 174.900 -0.610 0.000 1.486 33 G CA -1.117 43.628 45.100 -0.593 0.000 0.991 33 G HN 0.600 nan 8.290 nan 0.000 0.660 34 Y N -0.147 120.070 120.300 -0.139 0.000 2.419 34 Y HA 0.798 5.348 4.550 0.000 0.000 0.328 34 Y C 0.787 176.741 175.900 0.090 0.000 1.162 34 Y CA 0.142 58.222 58.100 -0.033 0.000 1.174 34 Y CB 2.285 40.711 38.460 -0.057 0.000 1.228 34 Y HN 1.174 nan 8.280 nan 0.000 0.473 35 A N 0.956 123.991 122.820 0.359 0.000 2.520 35 A HA 0.848 5.168 4.320 -0.000 0.000 0.298 35 A C -1.354 176.441 177.584 0.353 0.000 1.051 35 A CA -0.636 51.587 52.037 0.311 0.000 0.690 35 A CB 0.808 19.983 19.000 0.292 0.000 1.281 35 A HN 0.895 nan 8.150 nan 0.000 0.402 36 A N 0.957 123.926 122.820 0.249 0.000 2.310 36 A HA 0.599 4.919 4.320 -0.000 0.000 0.299 36 A C -0.284 177.428 177.584 0.213 0.000 1.147 36 A CA -0.216 51.940 52.037 0.198 0.000 0.818 36 A CB 0.292 19.360 19.000 0.113 0.000 1.096 36 A HN 0.862 nan 8.150 nan 0.000 0.495 37 D N 1.941 122.432 120.400 0.153 0.000 2.336 37 D HA 0.318 4.958 4.640 -0.000 0.000 0.249 37 D C 0.910 177.312 176.300 0.169 0.000 1.213 37 D CA -0.132 53.993 54.000 0.208 0.000 0.870 37 D CB 0.284 41.151 40.800 0.110 0.000 1.076 37 D HN 0.407 nan 8.370 nan 0.000 0.483 38 L N 3.771 125.087 121.223 0.155 0.000 1.994 38 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 38 L C 2.384 179.318 176.870 0.107 0.000 1.071 38 L CA 1.166 56.068 54.840 0.104 0.000 0.745 38 L CB -0.256 41.855 42.059 0.088 0.000 0.892 38 L HN 0.465 nan 8.230 nan 0.000 0.431 39 K N -0.356 120.118 120.400 0.123 0.000 2.044 39 K HA -0.220 4.099 4.320 -0.000 0.000 0.210 39 K C 2.328 179.011 176.600 0.139 0.000 1.049 39 K CA 2.071 58.428 56.287 0.116 0.000 0.927 39 K CB -0.198 32.368 32.500 0.110 0.000 0.713 39 K HN 0.436 nan 8.250 nan 0.000 0.443 40 S N -0.302 115.505 115.700 0.180 0.000 2.371 40 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 40 S C 2.080 176.900 174.600 0.366 0.000 1.029 40 S CA 1.479 59.829 58.200 0.250 0.000 0.978 40 S CB -0.594 62.751 63.200 0.241 0.000 0.833 40 S HN 0.170 nan 8.310 nan 0.000 0.466 41 T N 2.153 116.873 114.554 0.277 0.000 2.652 41 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 41 T C 1.962 176.708 174.700 0.076 0.000 1.039 41 T CA 1.875 64.039 62.100 0.108 0.000 1.153 41 T CB -0.593 68.251 68.868 -0.040 0.000 0.863 41 T HN 0.481 nan 8.240 nan 0.000 0.428 42 Q N 1.657 121.495 119.800 0.063 0.000 2.002 42 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 42 Q C 2.127 178.187 176.000 0.101 0.000 0.988 42 Q CA 1.814 57.641 55.803 0.041 0.000 0.843 42 Q CB -0.630 28.129 28.738 0.036 0.000 0.908 42 Q HN 0.382 nan 8.270 nan 0.000 0.420 43 N N 0.099 118.888 118.700 0.147 0.000 2.091 43 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 43 N C 1.472 177.142 175.510 0.267 0.000 1.021 43 N CA 1.764 54.918 53.050 0.175 0.000 0.862 43 N CB -0.762 37.825 38.487 0.166 0.000 1.018 43 N HN 0.442 nan 8.380 nan 0.000 0.429 44 A N 1.170 124.223 122.820 0.389 0.000 1.898 44 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 44 A C 2.166 180.118 177.584 0.615 0.000 1.181 44 A CA 0.798 53.214 52.037 0.632 0.000 0.620 44 A CB -0.376 19.131 19.000 0.846 0.000 0.819 44 A HN 0.116 nan 8.150 nan 0.000 0.442 45 I N 0.347 121.120 120.570 0.338 0.000 2.127 45 I HA -0.239 3.931 4.170 -0.000 0.000 0.241 45 I C 2.053 178.257 176.117 0.145 0.000 1.075 45 I CA 2.027 63.392 61.300 0.109 0.000 1.334 45 I CB -1.661 36.230 38.000 -0.181 0.000 1.040 45 I HN 0.285 nan 8.210 nan 0.000 0.405 46 D N 0.935 121.403 120.400 0.114 0.000 2.127 46 D HA -0.226 4.414 4.640 -0.000 0.000 0.190 46 D C 2.209 178.564 176.300 0.091 0.000 1.000 46 D CA 1.687 55.739 54.000 0.087 0.000 0.839 46 D CB -0.052 40.799 40.800 0.084 0.000 0.955 46 D HN 0.394 nan 8.370 nan 0.000 0.446 47 E N -0.470 119.803 120.200 0.122 0.000 2.072 47 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 47 E C 2.136 178.733 176.600 -0.004 0.000 0.985 47 E CA 0.430 56.859 56.400 0.048 0.000 0.801 47 E CB 0.087 29.812 29.700 0.042 0.000 0.750 47 E HN 0.279 nan 8.360 nan 0.000 0.452 48 I N 1.563 122.188 120.570 0.092 0.000 2.315 48 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 48 I C 2.657 178.826 176.117 0.086 0.000 1.117 48 I CA 1.638 62.991 61.300 0.088 0.000 1.404 48 I CB -1.675 36.491 38.000 0.277 0.000 1.071 48 I HN 0.261 nan 8.210 nan 0.000 0.419 49 T N -0.580 114.034 114.554 0.101 0.000 2.708 49 T HA -0.229 4.121 4.350 -0.000 0.000 0.266 49 T C 1.763 176.483 174.700 0.033 0.000 1.037 49 T CA 1.794 63.932 62.100 0.062 0.000 1.146 49 T CB -0.840 68.058 68.868 0.049 0.000 0.865 49 T HN 0.197 nan 8.240 nan 0.000 0.435 50 N N 1.736 120.449 118.700 0.023 0.000 2.036 50 N HA -0.171 4.569 4.740 -0.000 0.000 0.195 50 N C 1.836 177.342 175.510 -0.007 0.000 1.037 50 N CA 1.965 55.019 53.050 0.006 0.000 0.855 50 N CB -0.356 38.131 38.487 0.001 0.000 1.033 50 N HN 0.627 nan 8.380 nan 0.000 0.423 51 K N -0.119 120.265 120.400 -0.026 0.000 2.032 51 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 51 K C 1.763 178.355 176.600 -0.012 0.000 1.048 51 K CA 1.452 57.715 56.287 -0.039 0.000 0.927 51 K CB -0.238 32.209 32.500 -0.088 0.000 0.712 51 K HN 0.055 nan 8.250 nan 0.000 0.441 52 V N 2.057 121.974 119.914 0.005 0.000 2.287 52 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 52 V C 1.749 177.850 176.094 0.013 0.000 1.053 52 V CA 2.408 64.718 62.300 0.017 0.000 1.027 52 V CB -0.865 30.980 31.823 0.036 0.000 0.646 52 V HN 0.480 nan 8.190 nan 0.000 0.447 53 N N 0.210 118.917 118.700 0.012 0.000 2.058 53 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 53 N C 1.975 177.489 175.510 0.007 0.000 1.037 53 N CA 1.583 54.639 53.050 0.009 0.000 0.848 53 N CB -0.341 38.152 38.487 0.009 0.000 1.021 53 N HN 0.336 nan 8.380 nan 0.000 0.422 54 S N 0.517 116.220 115.700 0.005 0.000 2.380 54 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 54 S C 2.162 176.770 174.600 0.013 0.000 1.043 54 S CA 1.071 59.275 58.200 0.007 0.000 1.038 54 S CB -0.487 62.714 63.200 0.000 0.000 0.872 54 S HN 0.128 nan 8.310 nan 0.000 0.456 55 V N 1.441 121.362 119.914 0.013 0.000 2.515 55 V HA -0.116 4.003 4.120 -0.000 0.000 0.250 55 V C 1.934 178.040 176.094 0.020 0.000 1.058 55 V CA 1.456 63.769 62.300 0.021 0.000 1.064 55 V CB -0.606 31.227 31.823 0.017 0.000 0.675 55 V HN 0.461 nan 8.190 nan 0.000 0.461 56 I N -1.048 119.527 120.570 0.009 0.000 2.556 56 I HA -0.026 4.144 4.170 -0.000 0.000 0.251 56 I C 2.572 178.687 176.117 -0.004 0.000 1.105 56 I CA 0.549 61.848 61.300 -0.002 0.000 1.436 56 I CB -0.366 37.633 38.000 -0.002 0.000 1.139 56 I HN 0.202 nan 8.210 nan 0.000 0.438 57 E N 1.601 121.802 120.200 0.003 0.000 2.033 57 E HA -0.213 4.136 4.350 -0.000 0.000 0.199 57 E C 1.933 178.537 176.600 0.006 0.000 1.011 57 E CA 1.203 57.605 56.400 0.003 0.000 0.815 57 E CB -0.455 29.248 29.700 0.006 0.000 0.755 57 E HN 0.306 nan 8.360 nan 0.000 0.451 58 K N 0.436 120.846 120.400 0.016 0.000 2.442 58 K HA -0.108 4.212 4.320 -0.000 0.000 0.199 58 K C 1.891 178.510 176.600 0.032 0.000 1.044 58 K CA 0.479 56.782 56.287 0.027 0.000 0.941 58 K CB -0.396 32.126 32.500 0.036 0.000 0.759 58 K HN 0.136 nan 8.250 nan 0.000 0.472 59 M N 1.353 120.960 119.600 0.012 0.000 2.062 59 M HA -0.186 4.294 4.480 -0.000 0.000 0.259 59 M C 1.189 177.475 176.300 -0.025 0.000 1.076 59 M CA 1.602 56.892 55.300 -0.017 0.000 1.122 59 M CB -0.389 32.165 32.600 -0.077 0.000 1.312 59 M HN 0.285 nan 8.290 nan 0.000 0.412 60 N N -0.430 118.254 118.700 -0.027 0.000 3.268 60 N HA -0.254 4.486 4.740 -0.000 0.000 0.220 60 N C -0.107 175.385 175.510 -0.030 0.000 0.158 60 N CA 3.547 56.586 53.050 -0.018 0.000 3.693 60 N CB -1.618 36.869 38.487 0.001 0.000 1.061 60 N HN 1.028 nan 8.380 nan 0.000 0.266 61 T N -3.041 111.491 114.554 -0.038 0.000 0.541 61 T HA -0.217 4.133 4.350 -0.000 0.000 0.774 61 T C -0.145 174.550 174.700 -0.009 0.000 0.992 61 T CA 1.653 63.723 62.100 -0.050 0.000 4.077 61 T CB -0.739 68.064 68.868 -0.108 0.000 2.303 61 T HN 0.727 nan 8.240 nan 0.000 0.398 62 Q N 0.078 119.879 119.800 0.001 0.000 2.185 62 Q HA 0.741 5.081 4.340 -0.000 0.000 0.225 62 Q C -0.182 175.865 176.000 0.077 0.000 0.983 62 Q CA -0.683 55.153 55.803 0.054 0.000 0.950 62 Q CB 0.663 29.438 28.738 0.061 0.000 1.176 62 Q HN 0.663 nan 8.270 nan 0.000 0.510 63 F N 0.751 120.695 119.950 -0.010 0.000 2.438 63 F HA 0.332 4.859 4.527 -0.001 0.000 0.360 63 F C -0.510 175.289 175.800 -0.000 0.000 1.118 63 F CA 0.374 58.368 58.000 -0.009 0.000 1.164 63 F CB 0.385 39.382 39.000 -0.006 0.000 1.131 63 F HN 0.217 nan 8.300 nan 0.000 0.527 64 T N 4.861 119.275 114.554 -0.234 0.000 2.893 64 T HA 0.554 4.903 4.350 -0.000 0.000 0.291 64 T C 0.611 175.179 174.700 -0.221 0.000 1.028 64 T CA -0.031 61.999 62.100 -0.116 0.000 0.995 64 T CB 1.861 70.714 68.868 -0.024 0.000 1.051 64 T HN 0.652 nan 8.240 nan 0.000 0.470 65 A N 2.078 124.849 122.820 -0.082 0.000 1.975 65 A HA 0.336 4.655 4.320 -0.000 0.000 0.215 65 A C 1.788 179.340 177.584 -0.053 0.000 1.170 65 A CA 1.333 53.327 52.037 -0.071 0.000 0.656 65 A CB -0.542 18.456 19.000 -0.003 0.000 0.821 65 A HN 1.006 nan 8.150 nan 0.000 0.449 66 V N -1.674 118.232 119.914 -0.014 0.000 0.588 66 V HA -0.322 3.798 4.120 -0.000 0.000 0.092 66 V C 1.582 177.689 176.094 0.021 0.000 1.830 66 V CA 1.598 63.908 62.300 0.017 0.000 3.401 66 V CB -2.262 29.567 31.823 0.010 0.000 0.689 66 V HN 1.142 nan 8.190 nan 0.000 0.712 67 G N 1.276 110.073 108.800 -0.005 0.000 2.484 67 G HA2 0.414 4.374 3.960 -0.000 0.000 0.235 67 G HA3 0.414 4.374 3.960 -0.000 0.000 0.235 67 G C -0.539 174.331 174.900 -0.050 0.000 1.282 67 G CA 0.789 45.878 45.100 -0.017 0.000 0.857 67 G HN 0.672 nan 8.290 nan 0.000 0.571 68 K N 0.505 120.843 120.400 -0.103 0.000 2.525 68 K HA 0.349 4.668 4.320 -0.000 0.000 0.254 68 K C -0.735 175.562 176.600 -0.506 0.000 0.934 68 K CA -0.462 55.639 56.287 -0.309 0.000 0.802 68 K CB 2.225 34.582 32.500 -0.238 0.000 1.295 68 K HN 0.589 nan 8.250 nan 0.000 0.433 69 E N 2.472 122.302 120.200 -0.616 0.000 2.166 69 E HA 0.492 4.842 4.350 -0.000 0.000 0.275 69 E C -0.992 175.208 176.600 -0.668 0.000 0.941 69 E CA -0.628 55.501 56.400 -0.451 0.000 0.784 69 E CB 1.079 30.655 29.700 -0.207 0.000 1.115 69 E HN 0.232 nan 8.360 nan 0.000 0.399 70 F N 1.633 121.589 119.950 0.010 0.000 2.563 70 F HA 0.280 4.807 4.527 0.000 0.000 0.316 70 F C 0.468 176.274 175.800 0.011 0.000 1.076 70 F CA -1.252 56.749 58.000 0.003 0.000 0.921 70 F CB 1.190 40.186 39.000 -0.007 0.000 1.209 70 F HN 0.401 nan 8.300 nan 0.000 0.462 71 N N 0.197 119.008 118.700 0.185 0.000 2.364 71 N HA 0.066 4.806 4.740 -0.000 0.000 0.264 71 N C 1.124 176.676 175.510 0.069 0.000 1.263 71 N CA -0.245 52.881 53.050 0.126 0.000 0.959 71 N CB 0.024 38.572 38.487 0.102 0.000 1.204 71 N HN 0.704 nan 8.380 nan 0.000 0.550 72 H N -0.794 118.308 119.070 0.053 0.000 2.457 72 H HA -0.059 4.497 4.556 0.000 0.000 0.297 72 H C 0.570 175.915 175.328 0.029 0.000 1.092 72 H CA 1.143 57.213 56.048 0.037 0.000 1.309 72 H CB -0.365 29.412 29.762 0.026 0.000 1.382 72 H HN 0.450 nan 8.280 nan 0.000 0.535 73 L N 1.230 122.076 121.223 -0.629 0.000 2.978 73 L HA 0.240 4.580 4.340 -0.000 0.000 0.239 73 L C 0.048 176.817 176.870 -0.168 0.000 1.293 73 L CA 0.205 54.837 54.840 -0.347 0.000 1.085 73 L CB 0.300 42.138 42.059 -0.369 0.000 1.432 73 L HN 0.167 nan 8.230 nan 0.000 0.512 74 E N -0.794 119.342 120.200 -0.105 0.000 3.586 74 E HA 0.017 4.367 4.350 -0.000 0.000 0.175 74 E C 0.792 177.318 176.600 -0.124 0.000 0.980 74 E CA -0.094 56.257 56.400 -0.081 0.000 1.391 74 E CB 0.806 30.524 29.700 0.030 0.000 1.101 74 E HN 0.040 nan 8.360 nan 0.000 0.440 75 K N 1.335 121.677 120.400 -0.097 0.000 2.097 75 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 75 K C 1.832 178.345 176.600 -0.145 0.000 1.050 75 K CA 1.409 57.642 56.287 -0.091 0.000 0.938 75 K CB 0.184 32.655 32.500 -0.048 0.000 0.718 75 K HN 0.047 nan 8.250 nan 0.000 0.442 76 R N 0.291 120.703 120.500 -0.146 0.000 2.081 76 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 76 R C 2.364 178.527 176.300 -0.229 0.000 1.131 76 R CA 1.881 57.891 56.100 -0.150 0.000 0.960 76 R CB -0.634 29.598 30.300 -0.113 0.000 0.856 76 R HN 0.426 nan 8.270 nan 0.000 0.436 77 I N -1.574 118.791 120.570 -0.342 0.000 2.353 77 I HA -0.097 4.073 4.170 -0.000 0.000 0.248 77 I C 2.225 177.848 176.117 -0.822 0.000 1.119 77 I CA 1.356 62.335 61.300 -0.534 0.000 1.417 77 I CB -0.492 37.182 38.000 -0.543 0.000 1.078 77 I HN 0.106 nan 8.210 nan 0.000 0.421 78 E N 1.966 121.640 120.200 -0.876 0.000 2.110 78 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 78 E C 1.793 178.267 176.600 -0.212 0.000 0.988 78 E CA 1.816 57.886 56.400 -0.550 0.000 0.804 78 E CB -0.094 29.516 29.700 -0.150 0.000 0.745 78 E HN 0.682 nan 8.360 nan 0.000 0.458 79 N N -0.053 118.535 118.700 -0.187 0.000 2.250 79 N HA -0.110 4.630 4.740 -0.000 0.000 0.181 79 N C 1.758 177.198 175.510 -0.116 0.000 1.017 79 N CA 0.401 53.384 53.050 -0.111 0.000 0.866 79 N CB -0.012 38.420 38.487 -0.091 0.000 0.985 79 N HN 0.068 nan 8.380 nan 0.000 0.429 80 L N 1.701 122.829 121.223 -0.159 0.000 2.042 80 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 80 L C 1.697 178.499 176.870 -0.113 0.000 1.076 80 L CA 1.743 56.501 54.840 -0.136 0.000 0.749 80 L CB -0.976 40.992 42.059 -0.151 0.000 0.893 80 L HN 0.148 nan 8.230 nan 0.000 0.432 81 N N -0.524 118.111 118.700 -0.107 0.000 2.188 81 N HA -0.241 4.498 4.740 -0.000 0.000 0.184 81 N C 1.969 177.471 175.510 -0.013 0.000 1.018 81 N CA 1.529 54.572 53.050 -0.011 0.000 0.858 81 N CB -0.191 38.377 38.487 0.136 0.000 0.989 81 N HN 0.411 nan 8.380 nan 0.000 0.426 82 K N 0.490 120.877 120.400 -0.021 0.000 2.103 82 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 82 K C 1.936 178.507 176.600 -0.049 0.000 1.052 82 K CA 0.961 57.239 56.287 -0.015 0.000 0.945 82 K CB -0.069 32.427 32.500 -0.008 0.000 0.722 82 K HN 0.121 nan 8.250 nan 0.000 0.443 83 K N 0.382 120.736 120.400 -0.076 0.000 2.032 83 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 83 K C 1.779 178.279 176.600 -0.167 0.000 1.048 83 K CA 1.529 57.756 56.287 -0.100 0.000 0.927 83 K CB -0.034 32.407 32.500 -0.098 0.000 0.712 83 K HN -0.040 nan 8.250 nan 0.000 0.441 84 V N 2.071 121.854 119.914 -0.219 0.000 2.287 84 V HA -0.274 3.845 4.120 -0.000 0.000 0.248 84 V C 1.836 177.664 176.094 -0.442 0.000 1.053 84 V CA 2.233 64.271 62.300 -0.436 0.000 1.027 84 V CB -0.574 31.055 31.823 -0.324 0.000 0.646 84 V HN 0.429 nan 8.190 nan 0.000 0.447 85 D N 0.105 120.412 120.400 -0.155 0.000 2.117 85 D HA -0.156 4.483 4.640 -0.000 0.000 0.197 85 D C 1.902 178.216 176.300 0.022 0.000 0.987 85 D CA 1.544 55.538 54.000 -0.010 0.000 0.829 85 D CB -0.373 40.448 40.800 0.034 0.000 0.961 85 D HN 0.444 nan 8.370 nan 0.000 0.460 86 D N -0.208 120.182 120.400 -0.017 0.000 2.183 86 D HA -0.035 4.605 4.640 -0.000 0.000 0.203 86 D C 2.152 178.465 176.300 0.022 0.000 0.969 86 D CA 1.053 55.061 54.000 0.013 0.000 0.842 86 D CB -0.566 40.233 40.800 -0.001 0.000 0.957 86 D HN 0.256 nan 8.370 nan 0.000 0.484 87 G N 0.113 108.885 108.800 -0.047 0.000 2.402 87 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 87 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 87 G C 1.289 176.256 174.900 0.113 0.000 1.162 87 G CA 0.124 45.204 45.100 -0.034 0.000 0.777 87 G HN 0.119 nan 8.290 nan 0.000 0.539 88 F N 0.458 120.456 119.950 0.080 0.000 2.186 88 F HA 0.084 4.611 4.527 -0.001 0.000 0.299 88 F C 2.413 178.354 175.800 0.234 0.000 1.090 88 F CA 0.084 58.180 58.000 0.161 0.000 1.307 88 F CB -1.001 38.139 39.000 0.233 0.000 1.019 88 F HN 0.122 nan 8.300 nan 0.000 0.489 89 L N 0.463 121.901 121.223 0.358 0.000 2.017 89 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 89 L C 1.923 178.925 176.870 0.220 0.000 1.073 89 L CA 2.020 57.020 54.840 0.267 0.000 0.745 89 L CB -1.020 41.138 42.059 0.165 0.000 0.894 89 L HN -0.066 nan 8.230 nan 0.000 0.432 90 D N -0.412 120.081 120.400 0.155 0.000 2.178 90 D HA -0.134 4.506 4.640 -0.000 0.000 0.202 90 D C 2.315 178.681 176.300 0.111 0.000 0.974 90 D CA 1.649 55.717 54.000 0.114 0.000 0.841 90 D CB -0.042 40.790 40.800 0.054 0.000 0.953 90 D HN 0.455 nan 8.370 nan 0.000 0.478 91 I N -0.527 120.091 120.570 0.080 0.000 2.133 91 I HA -0.216 3.954 4.170 -0.000 0.000 0.238 91 I C 2.200 178.278 176.117 -0.065 0.000 1.074 91 I CA 0.968 62.235 61.300 -0.055 0.000 1.342 91 I CB -0.246 37.653 38.000 -0.170 0.000 1.053 91 I HN 0.053 nan 8.210 nan 0.000 0.404 92 W N 0.827 122.189 121.300 0.104 0.000 2.363 92 W HA -0.191 4.469 4.660 0.000 0.000 0.296 92 W C 2.762 179.326 176.519 0.075 0.000 1.212 92 W CA 1.433 58.821 57.345 0.071 0.000 1.260 92 W CB -0.875 28.611 29.460 0.044 0.000 1.131 92 W HN 0.044 nan 8.180 nan 0.000 0.530 93 T N -0.826 113.902 114.554 0.290 0.000 2.737 93 T HA -0.303 4.047 4.350 -0.000 0.000 0.265 93 T C 1.359 176.159 174.700 0.168 0.000 1.038 93 T CA 1.556 63.775 62.100 0.198 0.000 1.144 93 T CB -0.914 68.049 68.868 0.158 0.000 0.866 93 T HN 0.199 nan 8.240 nan 0.000 0.434 94 Y N 2.568 122.901 120.300 0.056 0.000 2.145 94 Y HA -0.171 4.379 4.550 -0.000 0.000 0.286 94 Y C 2.294 178.204 175.900 0.017 0.000 1.145 94 Y CA 1.331 59.446 58.100 0.024 0.000 1.148 94 Y CB -0.271 38.189 38.460 0.001 0.000 0.981 94 Y HN 0.093 nan 8.280 nan 0.000 0.507 95 N N 0.428 119.231 118.700 0.172 0.000 2.142 95 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 95 N C 1.971 177.515 175.510 0.056 0.000 1.023 95 N CA 1.438 54.536 53.050 0.080 0.000 0.852 95 N CB -0.910 37.579 38.487 0.003 0.000 0.998 95 N HN 0.502 nan 8.380 nan 0.000 0.424 96 A N 1.228 124.122 122.820 0.124 0.000 1.865 96 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 96 A C 2.177 179.776 177.584 0.025 0.000 1.191 96 A CA 1.671 53.776 52.037 0.112 0.000 0.623 96 A CB -0.739 18.350 19.000 0.149 0.000 0.826 96 A HN 0.324 nan 8.150 nan 0.000 0.444 97 E N -0.647 119.542 120.200 -0.019 0.000 2.058 97 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 97 E C 1.978 178.501 176.600 -0.128 0.000 0.997 97 E CA 1.072 57.427 56.400 -0.076 0.000 0.801 97 E CB -0.131 29.516 29.700 -0.089 0.000 0.746 97 E HN 0.408 nan 8.360 nan 0.000 0.450 98 L N 0.381 121.474 121.223 -0.216 0.000 2.056 98 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 98 L C 2.436 179.252 176.870 -0.090 0.000 1.078 98 L CA 1.036 55.754 54.840 -0.205 0.000 0.749 98 L CB -0.965 40.916 42.059 -0.297 0.000 0.901 98 L HN 0.285 nan 8.230 nan 0.000 0.433 99 L N -0.437 120.757 121.223 -0.048 0.000 2.012 99 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 99 L C 2.519 179.380 176.870 -0.014 0.000 1.073 99 L CA 1.616 56.449 54.840 -0.012 0.000 0.748 99 L CB -0.666 41.405 42.059 0.021 0.000 0.891 99 L HN -0.057 nan 8.230 nan 0.000 0.431 100 V N -0.442 119.463 119.914 -0.015 0.000 2.295 100 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 100 V C 2.550 178.632 176.094 -0.020 0.000 1.049 100 V CA 2.065 64.358 62.300 -0.012 0.000 1.024 100 V CB -0.463 31.356 31.823 -0.007 0.000 0.648 100 V HN 0.459 nan 8.190 nan 0.000 0.447 101 L N -0.751 120.450 121.223 -0.036 0.000 1.989 101 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 101 L C 2.385 179.239 176.870 -0.026 0.000 1.071 101 L CA 1.683 56.502 54.840 -0.035 0.000 0.749 101 L CB -0.720 41.308 42.059 -0.052 0.000 0.890 101 L HN 0.266 nan 8.230 nan 0.000 0.431 102 L N -0.816 120.390 121.223 -0.029 0.000 2.056 102 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 102 L C 2.652 179.514 176.870 -0.012 0.000 1.078 102 L CA 0.886 55.714 54.840 -0.019 0.000 0.749 102 L CB -0.534 41.514 42.059 -0.018 0.000 0.901 102 L HN 0.245 nan 8.230 nan 0.000 0.433 103 E N -0.126 120.066 120.200 -0.014 0.000 2.216 103 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 103 E C 1.861 178.453 176.600 -0.013 0.000 0.988 103 E CA 0.513 56.903 56.400 -0.015 0.000 0.834 103 E CB -0.274 29.416 29.700 -0.017 0.000 0.772 103 E HN 0.439 nan 8.360 nan 0.000 0.479 104 N N 1.070 119.766 118.700 -0.007 0.000 2.171 104 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 104 N C 1.766 177.280 175.510 0.007 0.000 1.021 104 N CA 0.878 53.928 53.050 0.001 0.000 0.854 104 N CB -0.191 38.295 38.487 -0.001 0.000 0.994 104 N HN 0.108 nan 8.380 nan 0.000 0.426 105 E N 1.461 121.664 120.200 0.003 0.000 2.051 105 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 105 E C 1.853 178.468 176.600 0.026 0.000 0.991 105 E CA 1.151 57.557 56.400 0.011 0.000 0.799 105 E CB -0.066 29.635 29.700 0.002 0.000 0.748 105 E HN 0.150 nan 8.360 nan 0.000 0.449 106 R N -0.439 120.072 120.500 0.018 0.000 2.127 106 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 106 R C 2.280 178.593 176.300 0.022 0.000 1.134 106 R CA 1.683 57.799 56.100 0.027 0.000 0.975 106 R CB -0.551 29.751 30.300 0.004 0.000 0.865 106 R HN 0.265 nan 8.270 nan 0.000 0.447 107 T N 1.527 116.075 114.554 -0.009 0.000 2.701 107 T HA -0.057 4.293 4.350 -0.000 0.000 0.263 107 T C 1.924 176.637 174.700 0.022 0.000 1.040 107 T CA 0.994 63.068 62.100 -0.042 0.000 1.147 107 T CB -0.099 68.753 68.868 -0.026 0.000 0.865 107 T HN 0.144 nan 8.240 nan 0.000 0.426 108 L N 0.903 122.177 121.223 0.084 0.000 2.046 108 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 108 L C 2.474 179.405 176.870 0.101 0.000 1.077 108 L CA 1.114 56.028 54.840 0.122 0.000 0.747 108 L CB -0.661 41.436 42.059 0.064 0.000 0.896 108 L HN 0.166 nan 8.230 nan 0.000 0.432 109 D N -0.597 119.868 120.400 0.109 0.000 2.149 109 D HA -0.240 4.399 4.640 -0.000 0.000 0.198 109 D C 1.910 178.315 176.300 0.174 0.000 0.990 109 D CA 1.312 55.430 54.000 0.195 0.000 0.839 109 D CB -0.191 40.731 40.800 0.203 0.000 0.948 109 D HN 0.353 nan 8.370 nan 0.000 0.460 110 Y N 1.291 121.539 120.300 -0.088 0.000 2.181 110 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 110 Y C 2.322 178.033 175.900 -0.315 0.000 1.146 110 Y CA 1.707 59.660 58.100 -0.245 0.000 1.164 110 Y CB -0.297 37.986 38.460 -0.294 0.000 0.982 110 Y HN 0.101 nan 8.280 nan 0.000 0.515 111 H N -0.708 118.260 119.070 -0.169 0.000 2.457 111 H HA -0.104 4.452 4.556 -0.000 0.000 0.294 111 H C 1.684 176.819 175.328 -0.321 0.000 1.064 111 H CA 1.449 57.343 56.048 -0.256 0.000 1.330 111 H CB -0.265 29.423 29.762 -0.123 0.000 1.395 111 H HN 0.459 nan 8.280 nan 0.000 0.541 112 D N 0.408 120.742 120.400 -0.110 0.000 2.084 112 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 112 D C 2.408 178.561 176.300 -0.245 0.000 0.985 112 D CA 1.732 55.676 54.000 -0.094 0.000 0.826 112 D CB -0.024 40.839 40.800 0.106 0.000 0.978 112 D HN 0.325 nan 8.370 nan 0.000 0.456 113 S N 0.007 115.380 115.700 -0.544 0.000 2.370 113 S HA -0.208 4.262 4.470 -0.000 0.000 0.226 113 S C 1.859 176.106 174.600 -0.588 0.000 1.033 113 S CA 1.473 59.138 58.200 -0.892 0.000 1.011 113 S CB -0.641 61.626 63.200 -1.555 0.000 0.852 113 S HN 0.169 nan 8.310 nan 0.000 0.457 114 N N 1.479 119.768 118.700 -0.684 0.000 2.069 114 N HA -0.037 4.703 4.740 -0.000 0.000 0.191 114 N C 1.672 176.791 175.510 -0.652 0.000 1.031 114 N CA 1.497 54.097 53.050 -0.750 0.000 0.852 114 N CB -0.760 37.041 38.487 -1.143 0.000 1.018 114 N HN 0.341 nan 8.380 nan 0.000 0.423 115 V N 0.606 120.157 119.914 -0.605 0.000 2.427 115 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 115 V C 2.241 178.244 176.094 -0.152 0.000 1.051 115 V CA 1.356 63.432 62.300 -0.372 0.000 1.048 115 V CB -0.419 31.204 31.823 -0.332 0.000 0.666 115 V HN 0.274 nan 8.190 nan 0.000 0.456 116 K N 1.338 121.669 120.400 -0.115 0.000 2.025 116 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 116 K C 1.811 178.492 176.600 0.135 0.000 1.049 116 K CA 1.724 58.085 56.287 0.123 0.000 0.933 116 K CB -0.523 32.079 32.500 0.169 0.000 0.714 116 K HN 0.421 nan 8.250 nan 0.000 0.438 117 N N 0.638 119.322 118.700 -0.027 0.000 2.205 117 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 117 N C 1.722 177.253 175.510 0.035 0.000 1.015 117 N CA 1.138 54.178 53.050 -0.015 0.000 0.862 117 N CB -0.274 38.151 38.487 -0.104 0.000 0.986 117 N HN 0.167 nan 8.380 nan 0.000 0.429 118 L N -0.355 120.881 121.223 0.021 0.000 2.056 118 L HA -0.149 4.190 4.340 -0.000 0.000 0.207 118 L C 2.249 179.240 176.870 0.202 0.000 1.078 118 L CA 1.184 56.069 54.840 0.076 0.000 0.749 118 L CB -0.367 41.688 42.059 -0.007 0.000 0.901 118 L HN 0.087 nan 8.230 nan 0.000 0.433 119 Y N 0.254 120.650 120.300 0.159 0.000 2.133 119 Y HA -0.248 4.302 4.550 -0.000 0.000 0.287 119 Y C 2.562 178.607 175.900 0.243 0.000 1.134 119 Y CA 1.759 60.032 58.100 0.290 0.000 1.133 119 Y CB -0.023 38.664 38.460 0.379 0.000 0.987 119 Y HN 0.160 nan 8.280 nan 0.000 0.502 120 E N 0.555 120.882 120.200 0.211 0.000 2.077 120 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 120 E C 2.133 178.736 176.600 0.006 0.000 0.989 120 E CA 1.299 57.750 56.400 0.085 0.000 0.800 120 E CB -0.250 29.519 29.700 0.116 0.000 0.746 120 E HN 0.518 nan 8.360 nan 0.000 0.452 121 K N 0.330 120.745 120.400 0.026 0.000 2.063 121 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 121 K C 2.218 178.790 176.600 -0.047 0.000 1.048 121 K CA 1.300 57.593 56.287 0.009 0.000 0.928 121 K CB -0.065 32.464 32.500 0.047 0.000 0.713 121 K HN -0.026 nan 8.250 nan 0.000 0.442 122 V N 0.945 120.794 119.914 -0.108 0.000 2.323 122 V HA -0.181 3.939 4.120 -0.000 0.000 0.244 122 V C 2.366 178.163 176.094 -0.495 0.000 1.041 122 V CA 1.393 63.507 62.300 -0.310 0.000 1.025 122 V CB -0.475 31.125 31.823 -0.371 0.000 0.656 122 V HN 0.317 nan 8.190 nan 0.000 0.451 123 R N 0.289 120.533 120.500 -0.427 0.000 2.103 123 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 123 R C 2.379 178.585 176.300 -0.157 0.000 1.142 123 R CA 2.079 58.029 56.100 -0.251 0.000 0.960 123 R CB -0.324 29.920 30.300 -0.093 0.000 0.858 123 R HN 0.518 nan 8.270 nan 0.000 0.439 124 S N 0.472 116.104 115.700 -0.114 0.000 2.402 124 S HA -0.122 4.348 4.470 -0.000 0.000 0.229 124 S C 1.788 176.356 174.600 -0.053 0.000 1.021 124 S CA 1.023 59.184 58.200 -0.065 0.000 0.974 124 S CB -0.020 63.160 63.200 -0.035 0.000 0.800 124 S HN 0.446 nan 8.310 nan 0.000 0.484 125 Q N 0.502 120.267 119.800 -0.059 0.000 2.033 125 Q HA 0.090 4.430 4.340 -0.000 0.000 0.196 125 Q C 2.203 178.291 176.000 0.146 0.000 0.970 125 Q CA 0.982 56.822 55.803 0.061 0.000 0.828 125 Q CB -0.272 28.496 28.738 0.050 0.000 0.895 125 Q HN 0.465 nan 8.270 nan 0.000 0.440 126 L N 0.566 121.703 121.223 -0.143 0.000 2.141 126 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 126 L C 1.004 177.985 176.870 0.186 0.000 1.094 126 L CA 0.615 55.371 54.840 -0.140 0.000 0.763 126 L CB -0.623 41.098 42.059 -0.564 0.000 0.908 126 L HN 0.194 nan 8.230 nan 0.000 0.437 127 K N -0.750 119.670 120.400 0.034 0.000 1.824 127 K HA -0.356 3.964 4.320 -0.000 0.000 0.120 127 K C 1.105 177.816 176.600 0.185 0.000 1.268 127 K CA 1.695 58.001 56.287 0.031 0.000 0.420 127 K CB -1.209 31.162 32.500 -0.215 0.000 0.586 127 K HN 0.073 nan 8.250 nan 0.000 0.907 128 N N 1.424 120.307 118.700 0.305 0.000 2.364 128 N HA -0.058 4.682 4.740 -0.000 0.000 0.183 128 N C 1.168 176.965 175.510 0.480 0.000 1.022 128 N CA 1.075 54.343 53.050 0.365 0.000 0.883 128 N CB -0.521 38.196 38.487 0.383 0.000 0.965 128 N HN 0.266 nan 8.380 nan 0.000 0.438 129 N N 0.049 119.079 118.700 0.551 0.000 2.512 129 N HA 0.030 4.770 4.740 -0.000 0.000 0.183 129 N C -0.015 175.724 175.510 0.381 0.000 1.073 129 N CA 0.317 53.682 53.050 0.524 0.000 0.911 129 N CB 0.232 39.063 38.487 0.572 0.000 0.964 129 N HN 0.182 nan 8.380 nan 0.000 0.447 130 A N -0.409 122.478 122.820 0.111 0.000 2.527 130 A HA 0.553 4.873 4.320 -0.000 0.000 0.293 130 A C -0.651 176.799 177.584 -0.224 0.000 1.117 130 A CA -0.754 51.112 52.037 -0.285 0.000 0.723 130 A CB 1.722 20.349 19.000 -0.622 0.000 1.313 130 A HN 0.020 nan 8.150 nan 0.000 0.411 131 K N 0.943 121.056 120.400 -0.480 0.000 2.185 131 K HA 0.373 4.693 4.320 -0.000 0.000 0.269 131 K C -0.842 175.653 176.600 -0.175 0.000 0.987 131 K CA -0.167 55.944 56.287 -0.294 0.000 0.865 131 K CB 0.757 32.999 32.500 -0.429 0.000 1.090 131 K HN 0.703 nan 8.250 nan 0.000 0.450 132 E N 4.458 124.580 120.200 -0.129 0.000 2.003 132 E HA 0.057 4.407 4.350 -0.000 0.000 0.279 132 E C 0.469 176.963 176.600 -0.177 0.000 1.132 132 E CA -0.149 56.093 56.400 -0.263 0.000 0.888 132 E CB 0.201 29.791 29.700 -0.182 0.000 1.056 132 E HN 0.540 nan 8.360 nan 0.000 0.399 133 I N 0.477 120.934 120.570 -0.189 0.000 3.875 133 I HA 0.331 4.501 4.170 -0.000 0.000 0.329 133 I C 0.737 176.808 176.117 -0.076 0.000 1.295 133 I CA -0.068 61.170 61.300 -0.104 0.000 1.129 133 I CB 0.063 38.016 38.000 -0.078 0.000 1.008 133 I HN 0.457 nan 8.210 nan 0.000 0.413 134 G N 1.870 110.612 108.800 -0.096 0.000 2.755 134 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.686 134 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.686 134 G C 0.162 175.048 174.900 -0.024 0.000 1.427 134 G CA -0.061 45.000 45.100 -0.065 0.000 0.873 134 G HN 0.860 nan 8.290 nan 0.000 0.580 135 N N -1.226 117.476 118.700 0.004 0.000 2.925 135 N HA 0.109 4.849 4.740 -0.000 0.000 0.244 135 N C 1.692 177.214 175.510 0.019 0.000 1.000 135 N CA 3.052 56.108 53.050 0.009 0.000 0.895 135 N CB -1.158 37.346 38.487 0.028 0.000 1.119 135 N HN 2.795 nan 8.380 nan 0.000 0.569 136 G N -1.486 107.328 108.800 0.023 0.000 2.160 136 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 136 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 136 G C 0.271 175.344 174.900 0.287 0.000 1.022 136 G CA 0.300 45.464 45.100 0.106 0.000 0.741 136 G HN 0.672 nan 8.290 nan 0.000 0.508 137 C N -0.653 118.701 119.300 0.090 0.000 2.454 137 C HA 0.889 5.349 4.460 -0.000 0.000 0.336 137 C C -0.015 174.785 174.990 -0.316 0.000 1.189 137 C CA -0.841 58.207 59.018 0.050 0.000 1.877 137 C CB 0.915 28.712 27.740 0.095 0.000 2.348 137 C HN 0.339 nan 8.230 nan 0.000 0.508 138 F N 0.943 120.895 119.950 0.004 0.000 2.540 138 F HA 0.449 4.976 4.527 -0.000 0.000 0.317 138 F C 0.174 175.825 175.800 -0.248 0.000 1.104 138 F CA -0.474 57.395 58.000 -0.219 0.000 0.913 138 F CB 1.198 39.934 39.000 -0.441 0.000 1.170 138 F HN 0.539 nan 8.300 nan 0.000 0.450 139 E N 3.687 123.790 120.200 -0.162 0.000 2.149 139 E HA 0.332 4.681 4.350 -0.000 0.000 0.255 139 E C -1.239 175.173 176.600 -0.314 0.000 0.888 139 E CA -0.668 55.638 56.400 -0.158 0.000 0.742 139 E CB 0.654 30.262 29.700 -0.153 0.000 1.164 139 E HN 0.420 nan 8.360 nan 0.000 0.422 140 F N 2.822 122.625 119.950 -0.244 0.000 2.578 140 F HA -0.022 4.505 4.527 -0.000 0.000 0.381 140 F C 0.855 176.482 175.800 -0.289 0.000 1.069 140 F CA 0.456 58.236 58.000 -0.368 0.000 1.231 140 F CB 0.341 38.990 39.000 -0.584 0.000 1.086 140 F HN 0.634 nan 8.300 nan 0.000 0.564 141 Y N 0.744 121.081 120.300 0.061 0.000 2.578 141 Y HA -0.031 4.519 4.550 -0.000 0.000 0.297 141 Y C 0.694 176.695 175.900 0.169 0.000 1.176 141 Y CA -0.118 58.050 58.100 0.114 0.000 1.315 141 Y CB -0.508 38.038 38.460 0.143 0.000 1.031 141 Y HN 0.620 nan 8.280 nan 0.000 0.524 142 H N -3.199 116.039 119.070 0.280 0.000 2.906 142 H HA 0.472 5.028 4.556 -0.000 0.000 0.337 142 H C -1.051 174.320 175.328 0.072 0.000 1.257 142 H CA -1.748 54.409 56.048 0.181 0.000 1.192 142 H CB 0.749 30.638 29.762 0.211 0.000 1.912 142 H HN -0.298 nan 8.280 nan 0.000 0.573 143 K N 0.609 121.122 120.400 0.187 0.000 2.316 143 K HA 0.305 4.625 4.320 -0.000 0.000 0.289 143 K C -1.249 175.316 176.600 -0.058 0.000 1.070 143 K CA -0.414 55.899 56.287 0.043 0.000 0.928 143 K CB 0.316 32.872 32.500 0.094 0.000 1.039 143 K HN 0.569 nan 8.250 nan 0.000 0.480 144 c N 6.742 125.148 118.600 -0.324 0.000 2.317 144 c HA 0.217 4.787 4.570 -0.000 0.000 0.306 144 c C -0.212 173.672 174.090 -0.344 0.000 1.087 144 c CA -1.066 54.943 56.329 -0.532 0.000 1.529 144 c CB -1.134 40.616 42.510 -1.267 0.000 1.880 144 c HN 0.896 nan 8.230 nan 0.000 0.417 145 D N 3.613 123.899 120.400 -0.190 0.000 2.384 145 D HA 0.005 4.645 4.640 -0.000 0.000 0.244 145 D C 1.029 177.227 176.300 -0.171 0.000 1.251 145 D CA -0.169 53.756 54.000 -0.126 0.000 0.961 145 D CB 0.580 41.350 40.800 -0.050 0.000 1.116 145 D HN 0.393 nan 8.370 nan 0.000 0.484 146 N N -0.368 118.244 118.700 -0.147 0.000 2.132 146 N HA -0.166 4.574 4.740 -0.000 0.000 0.191 146 N C 1.686 177.094 175.510 -0.169 0.000 1.015 146 N CA 2.211 55.143 53.050 -0.197 0.000 0.864 146 N CB -0.723 37.687 38.487 -0.128 0.000 1.006 146 N HN 0.654 nan 8.380 nan 0.000 0.430 147 T N -0.180 114.314 114.554 -0.101 0.000 2.643 147 T HA -0.170 4.180 4.350 -0.000 0.000 0.264 147 T C 2.307 176.973 174.700 -0.056 0.000 1.045 147 T CA 1.296 63.360 62.100 -0.059 0.000 1.155 147 T CB -1.117 67.739 68.868 -0.020 0.000 0.863 147 T HN 0.451 nan 8.240 nan 0.000 0.420 148 c N 1.332 119.897 118.600 -0.057 0.000 2.413 148 c HA -0.087 4.483 4.570 -0.000 0.000 0.277 148 c C 2.698 176.706 174.090 -0.137 0.000 1.228 148 c CA 1.406 57.699 56.329 -0.060 0.000 1.731 148 c CB -1.364 41.026 42.510 -0.199 0.000 2.042 148 c HN 0.494 nan 8.230 nan 0.000 0.468 149 M N 0.766 120.210 119.600 -0.261 0.000 2.082 149 M HA -0.140 4.340 4.480 -0.000 0.000 0.258 149 M C 1.915 178.073 176.300 -0.236 0.000 1.069 149 M CA 2.201 57.320 55.300 -0.303 0.000 1.102 149 M CB -0.600 31.751 32.600 -0.415 0.000 1.336 149 M HN 0.409 nan 8.290 nan 0.000 0.404 150 E N -0.668 119.417 120.200 -0.192 0.000 2.110 150 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 150 E C 2.126 178.681 176.600 -0.075 0.000 0.988 150 E CA 1.541 57.862 56.400 -0.132 0.000 0.804 150 E CB -0.331 29.313 29.700 -0.093 0.000 0.745 150 E HN 0.669 nan 8.360 nan 0.000 0.458 151 S N -0.447 115.236 115.700 -0.029 0.000 2.356 151 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 151 S C 2.108 176.741 174.600 0.055 0.000 1.032 151 S CA 1.476 59.699 58.200 0.038 0.000 1.005 151 S CB -0.635 62.622 63.200 0.095 0.000 0.867 151 S HN 0.097 nan 8.310 nan 0.000 0.449 152 V N 2.647 122.582 119.914 0.036 0.000 2.237 152 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 152 V C 2.756 178.771 176.094 -0.131 0.000 1.046 152 V CA 2.266 64.555 62.300 -0.019 0.000 1.007 152 V CB -0.935 30.840 31.823 -0.081 0.000 0.638 152 V HN 0.509 nan 8.190 nan 0.000 0.445 153 K N 1.208 121.425 120.400 -0.305 0.000 2.113 153 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 153 K C 1.806 178.384 176.600 -0.036 0.000 1.047 153 K CA 1.999 58.020 56.287 -0.444 0.000 0.928 153 K CB -0.447 31.783 32.500 -0.449 0.000 0.716 153 K HN 0.741 nan 8.250 nan 0.000 0.446 154 N N -0.613 118.081 118.700 -0.010 0.000 2.398 154 N HA -0.014 4.726 4.740 -0.000 0.000 0.188 154 N C 0.683 176.229 175.510 0.061 0.000 1.122 154 N CA 0.797 53.875 53.050 0.047 0.000 0.866 154 N CB 0.697 39.205 38.487 0.034 0.000 0.970 154 N HN 0.169 nan 8.380 nan 0.000 0.462 155 G N -0.487 108.349 108.800 0.060 0.000 2.182 155 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.248 155 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.248 155 G C 0.206 175.154 174.900 0.080 0.000 1.042 155 G CA 0.582 45.726 45.100 0.074 0.000 0.775 155 G HN 0.771 nan 8.290 nan 0.000 0.501 156 T N -2.875 111.733 114.554 0.089 0.000 3.483 156 T HA 0.455 4.805 4.350 -0.000 0.000 0.258 156 T C -0.023 174.748 174.700 0.118 0.000 1.013 156 T CA -0.572 61.577 62.100 0.082 0.000 1.078 156 T CB 0.341 69.239 68.868 0.049 0.000 1.111 156 T HN 0.733 nan 8.240 nan 0.000 0.538 157 Y N 2.316 122.647 120.300 0.051 0.000 2.442 157 Y HA 0.410 4.960 4.550 -0.000 0.000 0.330 157 Y C -0.070 175.906 175.900 0.126 0.000 1.129 157 Y CA -0.809 57.347 58.100 0.093 0.000 1.365 157 Y CB 0.701 39.221 38.460 0.101 0.000 1.233 157 Y HN 0.242 nan 8.280 nan 0.000 0.529 158 D N 5.765 125.853 120.400 -0.519 0.000 2.479 158 D HA 0.001 4.640 4.640 -0.000 0.000 0.218 158 D C 0.387 176.316 176.300 -0.618 0.000 1.131 158 D CA -0.016 53.748 54.000 -0.393 0.000 0.916 158 D CB -0.122 40.530 40.800 -0.247 0.000 1.022 158 D HN 0.720 nan 8.370 nan 0.000 0.515 159 Y N 5.958 125.998 120.300 -0.434 0.000 2.114 159 Y HA -0.036 4.514 4.550 -0.000 0.000 0.284 159 Y C -0.888 174.959 175.900 -0.088 0.000 1.143 159 Y CA 1.499 59.521 58.100 -0.131 0.000 1.135 159 Y CB -0.597 37.927 38.460 0.108 0.000 0.980 159 Y HN 0.343 nan 8.280 nan 0.000 0.499 160 P HA -0.203 nan 4.420 nan 0.000 0.219 160 P C 1.061 178.217 177.300 -0.241 0.000 1.146 160 P CA 1.800 64.833 63.100 -0.112 0.000 0.808 160 P CB -0.129 31.560 31.700 -0.018 0.000 0.779 161 K N -0.515 119.688 120.400 -0.328 0.000 2.025 161 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 161 K C 1.717 177.942 176.600 -0.626 0.000 1.049 161 K CA 1.402 57.393 56.287 -0.495 0.000 0.933 161 K CB -0.286 31.826 32.500 -0.647 0.000 0.714 161 K HN 0.107 nan 8.250 nan 0.000 0.438 162 Y N 0.261 120.310 120.300 -0.418 0.000 2.462 162 Y HA 0.137 4.687 4.550 -0.000 0.000 0.261 162 Y C 2.229 177.904 175.900 -0.377 0.000 1.146 162 Y CA -0.021 57.784 58.100 -0.491 0.000 1.283 162 Y CB 0.274 38.131 38.460 -1.004 0.000 1.090 162 Y HN 0.026 nan 8.280 nan 0.000 0.526 163 S N 0.725 116.237 115.700 -0.314 0.000 2.389 163 S HA -0.306 4.163 4.470 -0.000 0.000 0.229 163 S C 2.122 176.650 174.600 -0.121 0.000 1.048 163 S CA 2.087 60.096 58.200 -0.319 0.000 1.117 163 S CB -0.379 62.629 63.200 -0.320 0.000 1.020 163 S HN 0.657 nan 8.310 nan 0.000 0.430 164 E N 1.567 121.712 120.200 -0.093 0.000 2.058 164 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 164 E C 1.999 178.598 176.600 -0.001 0.000 0.997 164 E CA 1.505 57.880 56.400 -0.042 0.000 0.801 164 E CB -0.727 28.945 29.700 -0.046 0.000 0.746 164 E HN 0.736 nan 8.360 nan 0.000 0.450 165 E N 1.145 121.359 120.200 0.025 0.000 2.077 165 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 165 E C 2.110 178.795 176.600 0.143 0.000 0.989 165 E CA 1.192 57.648 56.400 0.093 0.000 0.800 165 E CB -0.118 29.670 29.700 0.146 0.000 0.746 165 E HN 0.333 nan 8.360 nan 0.000 0.452 166 A N 1.234 124.159 122.820 0.174 0.000 1.930 166 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 166 A C 2.090 179.707 177.584 0.056 0.000 1.175 166 A CA 1.446 53.625 52.037 0.237 0.000 0.627 166 A CB -0.360 18.845 19.000 0.342 0.000 0.815 166 A HN 0.146 nan 8.150 nan 0.000 0.443 167 K N -0.430 119.977 120.400 0.011 0.000 2.103 167 K HA 0.001 4.321 4.320 -0.000 0.000 0.204 167 K C 1.767 178.339 176.600 -0.046 0.000 1.052 167 K CA 1.018 57.283 56.287 -0.036 0.000 0.945 167 K CB -0.219 32.273 32.500 -0.013 0.000 0.722 167 K HN 0.487 nan 8.250 nan 0.000 0.443 168 L N 0.865 122.083 121.223 -0.009 0.000 2.072 168 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 168 L C 2.071 178.940 176.870 -0.001 0.000 1.079 168 L CA 0.799 55.639 54.840 -0.002 0.000 0.752 168 L CB -0.442 41.627 42.059 0.017 0.000 0.906 168 L HN 0.152 nan 8.230 nan 0.000 0.436 169 N N 0.006 118.721 118.700 0.026 0.000 2.106 169 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 169 N C 1.897 177.395 175.510 -0.019 0.000 1.029 169 N CA 1.070 54.157 53.050 0.062 0.000 0.848 169 N CB -0.286 38.304 38.487 0.170 0.000 1.007 169 N HN 0.247 nan 8.380 nan 0.000 0.423 170 R N 1.495 121.839 120.500 -0.260 0.000 2.070 170 R HA -0.074 4.266 4.340 -0.000 0.000 0.233 170 R C 1.592 177.754 176.300 -0.230 0.000 1.137 170 R CA 1.403 57.143 56.100 -0.600 0.000 0.945 170 R CB -0.151 29.571 30.300 -0.964 0.000 0.845 170 R HN 0.293 nan 8.270 nan 0.000 0.430 171 E N -0.117 119.995 120.200 -0.146 0.000 2.209 171 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 171 E C 1.833 178.413 176.600 -0.034 0.000 0.993 171 E CA 1.211 57.568 56.400 -0.071 0.000 0.819 171 E CB 0.039 29.711 29.700 -0.048 0.000 0.745 171 E HN 0.504 nan 8.360 nan 0.000 0.477 172 E N 0.492 120.680 120.200 -0.020 0.000 2.086 172 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 172 E C 2.058 178.669 176.600 0.020 0.000 0.975 172 E CA 0.298 56.702 56.400 0.007 0.000 0.813 172 E CB 0.127 29.840 29.700 0.022 0.000 0.768 172 E HN 0.155 nan 8.360 nan 0.000 0.457 173 I N 1.521 122.109 120.570 0.030 0.000 2.142 173 I HA -0.262 3.908 4.170 -0.000 0.000 0.240 173 I C 1.640 177.782 176.117 0.041 0.000 1.078 173 I CA 1.643 62.981 61.300 0.062 0.000 1.343 173 I CB -0.165 37.917 38.000 0.137 0.000 1.046 173 I HN 0.051 nan 8.210 nan 0.000 0.405 174 D N 0.055 120.463 120.400 0.015 0.000 2.351 174 D HA -0.079 4.561 4.640 -0.000 0.000 0.216 174 D C 1.225 177.530 176.300 0.008 0.000 0.968 174 D CA 0.573 54.578 54.000 0.008 0.000 0.899 174 D CB 0.068 40.858 40.800 -0.016 0.000 0.907 174 D HN 0.123 nan 8.370 nan 0.000 0.514 175 S N 0.000 115.705 115.700 0.008 0.000 2.498 175 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 175 S CA 0.000 58.205 58.200 0.009 0.000 1.107 175 S CB 0.000 63.204 63.200 0.007 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517