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 1wn2_1_A DATA FIRST_RESID 4 DATA SEQUENCE MFKYKQVIVA RADLKLSKGK LAAQVAHGAV TAAFEAYKKK REWFEAWFRE DATA SEQUENCE GQKKVVVKVE SEEELFKLKA EAEKLGLPNA LIRDAGLTEI PPGTVTVLAV DATA SEQUENCE GPAPEEIVDK VTGNLKLL 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.270 176.300 -0.050 0.000 1.140 4 M CA 0.000 55.332 55.300 0.054 0.000 0.988 4 M CB 0.000 32.575 32.600 -0.043 0.000 1.302 5 F N 3.350 123.257 119.950 -0.071 0.000 2.572 5 F HA 0.379 4.907 4.527 0.001 0.000 0.370 5 F C 0.846 176.444 175.800 -0.336 0.000 1.103 5 F CA 0.821 58.665 58.000 -0.260 0.000 1.286 5 F CB 0.493 39.249 39.000 -0.407 0.000 1.105 5 F HN 0.084 nan 8.300 nan 0.000 0.583 6 K N 3.091 123.328 120.400 -0.271 0.000 2.164 6 K HA 0.471 4.792 4.320 0.002 0.000 0.258 6 K C -1.491 174.893 176.600 -0.360 0.000 0.951 6 K CA -0.763 55.414 56.287 -0.183 0.000 0.844 6 K CB 1.519 33.963 32.500 -0.094 0.000 1.099 6 K HN 0.439 nan 8.250 nan 0.000 0.435 7 Y N 1.344 121.698 120.300 0.090 0.000 2.468 7 Y HA 0.380 4.931 4.550 0.002 0.000 0.342 7 Y C 0.024 176.055 175.900 0.219 0.000 1.021 7 Y CA -0.666 57.493 58.100 0.098 0.000 1.079 7 Y CB 1.945 40.504 38.460 0.165 0.000 1.226 7 Y HN 0.497 nan 8.280 nan 0.000 0.460 8 K N 0.813 121.366 120.400 0.255 0.000 2.579 8 K HA 0.544 4.865 4.320 0.002 0.000 0.284 8 K C -1.998 174.625 176.600 0.037 0.000 0.990 8 K CA -1.193 55.256 56.287 0.270 0.000 0.880 8 K CB 2.446 35.044 32.500 0.162 0.000 1.488 8 K HN 0.641 nan 8.250 nan 0.000 0.425 9 Q N 1.789 121.672 119.800 0.138 0.000 2.337 9 Q HA 0.464 4.805 4.340 0.002 0.000 0.270 9 Q C -1.760 174.290 176.000 0.083 0.000 1.043 9 Q CA -0.939 54.862 55.803 -0.003 0.000 0.794 9 Q CB 2.393 31.103 28.738 -0.046 0.000 1.281 9 Q HN 0.508 nan 8.270 nan 0.000 0.446 10 V N 5.236 125.170 119.914 0.033 0.000 2.448 10 V HA 0.470 4.591 4.120 0.002 0.000 0.295 10 V C -0.653 175.462 176.094 0.036 0.000 1.025 10 V CA -0.676 61.649 62.300 0.042 0.000 0.859 10 V CB 1.591 33.428 31.823 0.023 0.000 0.988 10 V HN 0.682 nan 8.190 nan 0.000 0.431 11 I N 5.205 125.803 120.570 0.045 0.000 2.362 11 I HA 0.393 4.564 4.170 0.002 0.000 0.289 11 I C -0.127 176.004 176.117 0.023 0.000 0.994 11 I CA -0.349 60.973 61.300 0.038 0.000 1.158 11 I CB 1.823 39.855 38.000 0.053 0.000 1.315 11 I HN 0.280 nan 8.210 nan 0.000 0.451 12 V N 6.072 125.992 119.914 0.010 0.000 2.348 12 V HA 0.702 4.823 4.120 0.002 0.000 0.270 12 V C 0.492 176.582 176.094 -0.006 0.000 1.037 12 V CA -0.526 61.773 62.300 -0.000 0.000 0.872 12 V CB 0.777 32.594 31.823 -0.010 0.000 1.002 12 V HN 0.822 nan 8.190 nan 0.000 0.464 13 A N 5.700 128.519 122.820 -0.003 0.000 2.324 13 A HA 0.713 5.034 4.320 0.002 0.000 0.330 13 A C 0.143 177.721 177.584 -0.009 0.000 1.165 13 A CA -0.818 51.215 52.037 -0.005 0.000 0.813 13 A CB 0.730 19.731 19.000 0.001 0.000 1.197 13 A HN 0.799 nan 8.150 nan 0.000 0.484 14 R N 1.328 121.820 120.500 -0.014 0.000 2.347 14 R HA 0.361 4.702 4.340 0.002 0.000 0.304 14 R C 0.682 176.980 176.300 -0.004 0.000 1.072 14 R CA 0.422 56.515 56.100 -0.012 0.000 0.980 14 R CB 1.028 31.317 30.300 -0.018 0.000 0.986 14 R HN 0.774 nan 8.270 nan 0.000 0.448 15 A N 2.733 125.552 122.820 -0.001 0.000 2.387 15 A HA -0.023 4.298 4.320 0.002 0.000 0.234 15 A C 0.797 178.383 177.584 0.004 0.000 1.253 15 A CA 0.005 52.043 52.037 0.002 0.000 0.894 15 A CB 0.133 19.135 19.000 0.002 0.000 0.963 15 A HN 0.817 nan 8.150 nan 0.000 0.508 16 D N -0.529 119.873 120.400 0.004 0.000 2.369 16 D HA 0.048 4.689 4.640 0.002 0.000 0.211 16 D C 1.109 177.414 176.300 0.008 0.000 1.077 16 D CA -0.002 54.002 54.000 0.007 0.000 0.842 16 D CB -0.157 40.648 40.800 0.009 0.000 0.947 16 D HN 0.436 nan 8.370 nan 0.000 0.509 17 L N 0.167 121.394 121.223 0.007 0.000 2.591 17 L HA 0.088 4.429 4.340 0.002 0.000 0.228 17 L C 0.523 177.399 176.870 0.009 0.000 1.133 17 L CA -0.046 54.799 54.840 0.009 0.000 0.880 17 L CB -0.232 41.833 42.059 0.009 0.000 1.033 17 L HN -0.165 nan 8.230 nan 0.000 0.450 18 K N 0.411 120.816 120.400 0.007 0.000 3.069 18 K HA -0.181 4.139 4.320 0.002 0.000 0.267 18 K C -0.106 176.498 176.600 0.007 0.000 1.082 18 K CA 0.658 56.949 56.287 0.007 0.000 0.782 18 K CB -2.186 30.318 32.500 0.008 0.000 1.230 18 K HN 0.347 nan 8.250 nan 0.000 0.488 19 L N 1.496 122.723 121.223 0.006 0.000 2.417 19 L HA 0.082 4.422 4.340 0.002 0.000 0.268 19 L C 1.351 178.223 176.870 0.004 0.000 1.158 19 L CA -0.183 54.661 54.840 0.006 0.000 0.819 19 L CB 0.856 42.918 42.059 0.006 0.000 1.112 19 L HN 0.208 nan 8.230 nan 0.000 0.458 20 S N 1.342 117.044 115.700 0.003 0.000 2.593 20 S HA 0.089 4.559 4.470 0.002 0.000 0.269 20 S C 0.928 175.527 174.600 -0.001 0.000 1.334 20 S CA -0.726 57.475 58.200 0.002 0.000 1.015 20 S CB 1.055 64.256 63.200 0.002 0.000 0.912 20 S HN 0.758 nan 8.310 nan 0.000 0.541 21 K N 1.185 121.584 120.400 -0.002 0.000 2.103 21 K HA -0.111 4.210 4.320 0.002 0.000 0.207 21 K C 1.943 178.538 176.600 -0.008 0.000 1.048 21 K CA 1.674 57.959 56.287 -0.004 0.000 0.930 21 K CB -1.274 31.224 32.500 -0.003 0.000 0.716 21 K HN 0.696 nan 8.250 nan 0.000 0.444 22 G N 1.702 110.497 108.800 -0.008 0.000 2.422 22 G HA2 -0.194 3.767 3.960 0.002 0.000 0.218 22 G HA3 -0.194 3.767 3.960 0.002 0.000 0.218 22 G C 1.485 176.372 174.900 -0.021 0.000 1.146 22 G CA 0.382 45.474 45.100 -0.013 0.000 0.769 22 G HN 0.148 nan 8.290 nan 0.000 0.547 23 K N 0.101 120.492 120.400 -0.015 0.000 2.062 23 K HA 0.131 4.452 4.320 0.002 0.000 0.205 23 K C 2.392 178.975 176.600 -0.029 0.000 1.051 23 K CA 0.378 56.655 56.287 -0.018 0.000 0.941 23 K CB -0.757 31.742 32.500 -0.001 0.000 0.719 23 K HN 0.389 nan 8.250 nan 0.000 0.440 24 L N 0.801 122.013 121.223 -0.019 0.000 2.046 24 L HA -0.159 4.182 4.340 0.002 0.000 0.208 24 L C 2.242 179.093 176.870 -0.032 0.000 1.077 24 L CA 1.482 56.311 54.840 -0.018 0.000 0.747 24 L CB -0.340 41.714 42.059 -0.008 0.000 0.896 24 L HN 0.120 nan 8.230 nan 0.000 0.432 25 A N -0.258 122.543 122.820 -0.033 0.000 1.933 25 A HA -0.174 4.147 4.320 0.002 0.000 0.218 25 A C 2.425 179.961 177.584 -0.080 0.000 1.175 25 A CA 1.649 53.663 52.037 -0.037 0.000 0.628 25 A CB -0.907 18.078 19.000 -0.026 0.000 0.814 25 A HN 0.577 nan 8.150 nan 0.000 0.444 26 A N -1.122 121.626 122.820 -0.120 0.000 1.902 26 A HA -0.169 4.152 4.320 0.002 0.000 0.217 26 A C 2.117 179.436 177.584 -0.443 0.000 1.181 26 A CA 1.653 53.536 52.037 -0.256 0.000 0.623 26 A CB -0.432 18.435 19.000 -0.222 0.000 0.818 26 A HN 0.488 nan 8.150 nan 0.000 0.443 27 Q N -0.261 119.399 119.800 -0.233 0.000 2.079 27 Q HA -0.092 4.249 4.340 0.002 0.000 0.200 27 Q C 2.323 178.299 176.000 -0.041 0.000 0.974 27 Q CA 1.514 57.254 55.803 -0.105 0.000 0.840 27 Q CB -0.946 27.797 28.738 0.008 0.000 0.898 27 Q HN 0.469 nan 8.270 nan 0.000 0.430 28 V N 1.396 121.287 119.914 -0.038 0.000 2.332 28 V HA -0.264 3.857 4.120 0.002 0.000 0.248 28 V C 2.365 178.475 176.094 0.026 0.000 1.055 28 V CA 1.797 64.102 62.300 0.008 0.000 1.038 28 V CB -1.042 30.787 31.823 0.010 0.000 0.651 28 V HN 0.340 nan 8.190 nan 0.000 0.450 29 A N -1.181 121.624 122.820 -0.025 0.000 1.930 29 A HA -0.231 4.090 4.320 0.002 0.000 0.217 29 A C 2.075 179.713 177.584 0.090 0.000 1.175 29 A CA 1.682 53.729 52.037 0.016 0.000 0.627 29 A CB -0.708 18.270 19.000 -0.037 0.000 0.815 29 A HN 0.645 nan 8.150 nan 0.000 0.443 30 H N -0.297 118.808 119.070 0.058 0.000 2.319 30 H HA -0.111 4.446 4.556 0.001 0.000 0.299 30 H C 2.466 177.831 175.328 0.061 0.000 1.092 30 H CA 1.228 57.307 56.048 0.052 0.000 1.302 30 H CB -1.027 28.753 29.762 0.031 0.000 1.373 30 H HN 0.470 nan 8.280 nan 0.000 0.497 31 G N 0.366 109.277 108.800 0.186 0.000 2.421 31 G HA2 -0.213 3.748 3.960 0.002 0.000 0.216 31 G HA3 -0.213 3.748 3.960 0.002 0.000 0.216 31 G C 2.026 177.000 174.900 0.123 0.000 1.171 31 G CA 1.499 46.672 45.100 0.121 0.000 0.775 31 G HN 0.550 nan 8.290 nan 0.000 0.543 32 A N 0.066 122.970 122.820 0.141 0.000 1.883 32 A HA 0.039 4.360 4.320 0.002 0.000 0.217 32 A C 2.633 180.344 177.584 0.211 0.000 1.186 32 A CA 2.003 54.147 52.037 0.178 0.000 0.624 32 A CB -0.758 18.369 19.000 0.211 0.000 0.822 32 A HN 0.274 nan 8.150 nan 0.000 0.444 33 V N -0.229 119.820 119.914 0.225 0.000 2.295 33 V HA -0.231 3.890 4.120 0.002 0.000 0.246 33 V C 2.776 179.055 176.094 0.308 0.000 1.049 33 V CA 2.513 64.983 62.300 0.282 0.000 1.024 33 V CB -1.297 30.686 31.823 0.268 0.000 0.648 33 V HN 0.629 nan 8.190 nan 0.000 0.447 34 T N 0.497 115.177 114.554 0.209 0.000 2.708 34 T HA -0.154 4.196 4.350 0.002 0.000 0.266 34 T C 2.020 176.809 174.700 0.148 0.000 1.037 34 T CA 1.658 63.855 62.100 0.163 0.000 1.146 34 T CB -0.449 68.472 68.868 0.090 0.000 0.865 34 T HN 0.560 nan 8.240 nan 0.000 0.435 35 A N 1.244 124.125 122.820 0.103 0.000 1.969 35 A HA 0.294 4.615 4.320 0.002 0.000 0.218 35 A C 2.612 180.208 177.584 0.020 0.000 1.169 35 A CA 1.553 53.619 52.037 0.050 0.000 0.635 35 A CB -0.941 18.067 19.000 0.013 0.000 0.810 35 A HN 0.494 nan 8.150 nan 0.000 0.445 36 A N -1.014 121.830 122.820 0.040 0.000 1.902 36 A HA -0.020 4.301 4.320 0.002 0.000 0.217 36 A C 1.901 179.381 177.584 -0.174 0.000 1.181 36 A CA 1.469 53.504 52.037 -0.003 0.000 0.623 36 A CB -0.715 18.370 19.000 0.142 0.000 0.818 36 A HN 0.460 nan 8.150 nan 0.000 0.443 37 F N 0.149 120.053 119.950 -0.077 0.000 2.325 37 F HA -0.058 4.470 4.527 0.001 0.000 0.299 37 F C 2.483 178.254 175.800 -0.049 0.000 1.090 37 F CA 1.294 59.224 58.000 -0.116 0.000 1.392 37 F CB 0.028 38.974 39.000 -0.090 0.000 1.053 37 F HN 0.194 nan 8.300 nan 0.000 0.521 38 E N 0.114 120.381 120.200 0.112 0.000 2.072 38 E HA -0.170 4.181 4.350 0.002 0.000 0.191 38 E C 2.448 179.058 176.600 0.016 0.000 0.985 38 E CA 1.175 57.610 56.400 0.059 0.000 0.801 38 E CB -0.524 29.205 29.700 0.047 0.000 0.750 38 E HN 0.340 nan 8.360 nan 0.000 0.452 39 A N 0.452 123.281 122.820 0.015 0.000 1.930 39 A HA -0.193 4.128 4.320 0.002 0.000 0.217 39 A C 2.114 179.698 177.584 0.000 0.000 1.175 39 A CA 1.300 53.365 52.037 0.045 0.000 0.627 39 A CB -0.795 18.279 19.000 0.123 0.000 0.815 39 A HN 0.340 nan 8.150 nan 0.000 0.443 40 Y N 0.794 120.895 120.300 -0.332 0.000 2.165 40 Y HA -0.191 4.360 4.550 0.001 0.000 0.286 40 Y C 2.015 177.764 175.900 -0.250 0.000 1.155 40 Y CA 2.238 60.006 58.100 -0.553 0.000 1.164 40 Y CB 0.062 37.882 38.460 -1.067 0.000 0.978 40 Y HN 0.138 nan 8.280 nan 0.000 0.513 41 K N 0.128 120.412 120.400 -0.192 0.000 2.211 41 K HA 0.030 4.351 4.320 0.002 0.000 0.201 41 K C 1.356 177.850 176.600 -0.178 0.000 1.052 41 K CA 1.188 57.349 56.287 -0.209 0.000 0.973 41 K CB 0.064 32.536 32.500 -0.047 0.000 0.766 41 K HN 0.443 nan 8.250 nan 0.000 0.466 42 K N 0.105 120.423 120.400 -0.137 0.000 2.412 42 K HA 0.157 4.478 4.320 0.002 0.000 0.202 42 K C 0.238 176.714 176.600 -0.208 0.000 1.102 42 K CA -0.051 56.146 56.287 -0.149 0.000 1.027 42 K CB 1.103 33.540 32.500 -0.106 0.000 0.931 42 K HN -0.167 nan 8.250 nan 0.000 0.557 43 K N 1.635 121.914 120.400 -0.201 0.000 3.206 43 K HA 0.190 4.511 4.320 0.002 0.000 0.180 43 K C 0.517 177.032 176.600 -0.142 0.000 1.088 43 K CA -0.186 55.914 56.287 -0.312 0.000 0.872 43 K CB 1.395 33.658 32.500 -0.396 0.000 0.976 43 K HN -0.095 nan 8.250 nan 0.000 0.564 44 R N 1.938 122.350 120.500 -0.147 0.000 2.119 44 R HA -0.161 4.180 4.340 0.002 0.000 0.246 44 R C 1.294 177.637 176.300 0.072 0.000 1.146 44 R CA 2.036 58.105 56.100 -0.053 0.000 0.962 44 R CB 0.102 30.305 30.300 -0.162 0.000 0.863 44 R HN 0.405 nan 8.270 nan 0.000 0.442 45 E N -1.336 118.852 120.200 -0.019 0.000 2.077 45 E HA -0.204 4.147 4.350 0.002 0.000 0.193 45 E C 1.713 178.376 176.600 0.105 0.000 0.989 45 E CA 1.236 57.657 56.400 0.034 0.000 0.800 45 E CB -0.246 29.453 29.700 -0.002 0.000 0.746 45 E HN 0.411 nan 8.360 nan 0.000 0.452 46 W N 0.366 121.605 121.300 -0.102 0.000 2.358 46 W HA -0.146 4.515 4.660 0.002 0.000 0.303 46 W C 2.161 178.561 176.519 -0.198 0.000 1.208 46 W CA 0.374 57.584 57.345 -0.226 0.000 1.274 46 W CB -1.283 28.171 29.460 -0.010 0.000 1.138 46 W HN 0.088 nan 8.180 nan 0.000 0.515 47 F N 1.960 121.988 119.950 0.130 0.000 2.075 47 F HA -0.227 4.301 4.527 0.001 0.000 0.297 47 F C 2.247 178.185 175.800 0.230 0.000 1.113 47 F CA 2.133 60.227 58.000 0.156 0.000 1.218 47 F CB -0.515 38.554 39.000 0.115 0.000 0.984 47 F HN -0.263 nan 8.300 nan 0.000 0.472 48 E N 0.844 121.084 120.200 0.066 0.000 2.058 48 E HA -0.236 4.115 4.350 0.002 0.000 0.194 48 E C 2.432 178.984 176.600 -0.080 0.000 0.997 48 E CA 1.336 57.737 56.400 0.002 0.000 0.801 48 E CB -1.051 28.727 29.700 0.130 0.000 0.746 48 E HN 0.522 nan 8.360 nan 0.000 0.450 49 A N 0.749 123.478 122.820 -0.150 0.000 1.858 49 A HA -0.187 4.133 4.320 0.002 0.000 0.216 49 A C 2.082 179.604 177.584 -0.103 0.000 1.190 49 A CA 1.599 53.516 52.037 -0.200 0.000 0.617 49 A CB -1.206 17.464 19.000 -0.551 0.000 0.827 49 A HN 0.448 nan 8.150 nan 0.000 0.443 50 W N -0.341 120.744 121.300 -0.359 0.000 2.333 50 W HA -0.228 4.433 4.660 0.002 0.000 0.316 50 W C 1.766 178.219 176.519 -0.109 0.000 1.215 50 W CA 2.004 59.262 57.345 -0.145 0.000 1.278 50 W CB -0.626 28.770 29.460 -0.107 0.000 1.154 50 W HN 0.311 nan 8.180 nan 0.000 0.486 51 F N 1.914 121.632 119.950 -0.385 0.000 2.250 51 F HA -0.151 4.377 4.527 0.001 0.000 0.301 51 F C 2.523 178.069 175.800 -0.423 0.000 1.077 51 F CA 2.249 59.868 58.000 -0.634 0.000 1.348 51 F CB -0.588 37.931 39.000 -0.801 0.000 1.040 51 F HN 0.110 nan 8.300 nan 0.000 0.509 52 R N -0.223 120.127 120.500 -0.249 0.000 2.362 52 R HA 0.174 4.515 4.340 0.002 0.000 0.227 52 R C 0.538 176.717 176.300 -0.201 0.000 0.905 52 R CA 0.371 56.312 56.100 -0.266 0.000 1.067 52 R CB -0.498 29.716 30.300 -0.143 0.000 1.078 52 R HN 0.209 nan 8.270 nan 0.000 0.516 53 E N 0.840 120.937 120.200 -0.171 0.000 2.411 53 E HA 0.183 4.534 4.350 0.002 0.000 0.204 53 E C 0.078 176.583 176.600 -0.158 0.000 1.059 53 E CA 0.159 56.497 56.400 -0.103 0.000 1.112 53 E CB 1.019 30.731 29.700 0.020 0.000 1.168 53 E HN 0.624 nan 8.360 nan 0.000 0.445 54 G N 2.494 111.132 108.800 -0.270 0.000 2.176 54 G HA2 -0.397 3.564 3.960 0.002 0.000 0.232 54 G HA3 -0.397 3.564 3.960 0.002 0.000 0.232 54 G C 0.410 175.056 174.900 -0.422 0.000 0.986 54 G CA 0.013 44.946 45.100 -0.279 0.000 0.643 54 G HN 0.498 nan 8.290 nan 0.000 0.522 55 Q N -0.498 118.852 119.800 -0.750 0.000 2.406 55 Q HA -0.292 4.049 4.340 0.002 0.000 0.339 55 Q C 0.301 175.906 176.000 -0.659 0.000 1.337 55 Q CA 1.695 56.548 55.803 -1.583 0.000 0.985 55 Q CB -1.584 26.218 28.738 -1.560 0.000 1.216 55 Q HN 0.829 nan 8.270 nan 0.000 0.415 56 K N 1.454 121.748 120.400 -0.177 0.000 2.530 56 K HA 0.004 4.325 4.320 0.002 0.000 0.280 56 K C -0.666 176.148 176.600 0.356 0.000 1.004 56 K CA 0.674 57.036 56.287 0.126 0.000 1.071 56 K CB 0.511 33.102 32.500 0.152 0.000 0.876 56 K HN 0.376 nan 8.250 nan 0.000 0.487 57 K N 2.795 123.324 120.400 0.216 0.000 2.468 57 K HA 0.423 4.744 4.320 0.002 0.000 0.252 57 K C -1.504 175.170 176.600 0.125 0.000 0.932 57 K CA -1.002 55.417 56.287 0.221 0.000 0.794 57 K CB 2.429 35.062 32.500 0.221 0.000 1.241 57 K HN 0.222 nan 8.250 nan 0.000 0.428 58 V N 2.358 122.334 119.914 0.104 0.000 2.638 58 V HA 0.353 4.474 4.120 0.002 0.000 0.306 58 V C -0.706 175.420 176.094 0.054 0.000 1.052 58 V CA -0.981 61.358 62.300 0.065 0.000 0.885 58 V CB 2.057 33.910 31.823 0.051 0.000 0.999 58 V HN 0.474 nan 8.190 nan 0.000 0.424 59 V N 5.567 125.506 119.914 0.041 0.000 2.370 59 V HA 0.595 4.716 4.120 0.002 0.000 0.283 59 V C 0.109 176.216 176.094 0.022 0.000 1.023 59 V CA -0.357 61.963 62.300 0.032 0.000 0.857 59 V CB 1.473 33.313 31.823 0.028 0.000 0.985 59 V HN 0.763 nan 8.190 nan 0.000 0.443 60 V N 2.900 122.825 119.914 0.018 0.000 3.204 60 V HA 0.858 4.979 4.120 0.002 0.000 0.316 60 V C -0.532 175.567 176.094 0.007 0.000 1.160 60 V CA -0.969 61.338 62.300 0.012 0.000 1.044 60 V CB 2.055 33.885 31.823 0.010 0.000 1.136 60 V HN 0.934 nan 8.190 nan 0.000 0.455 61 K N 0.418 120.821 120.400 0.005 0.000 2.466 61 K HA 0.910 5.231 4.320 0.002 0.000 0.260 61 K C -1.231 175.369 176.600 -0.000 0.000 1.011 61 K CA -0.652 55.635 56.287 0.001 0.000 0.871 61 K CB 2.370 34.872 32.500 0.002 0.000 1.404 61 K HN 1.343 nan 8.250 nan 0.000 0.450 62 V N -2.368 117.544 119.914 -0.003 0.000 3.181 62 V HA 0.496 4.617 4.120 0.002 0.000 0.308 62 V C -0.561 175.533 176.094 -0.001 0.000 1.214 62 V CA -0.821 61.478 62.300 -0.002 0.000 1.053 62 V CB 2.025 33.844 31.823 -0.007 0.000 1.069 62 V HN 0.922 nan 8.190 nan 0.000 0.441 63 E N 1.209 121.412 120.200 0.004 0.000 2.558 63 E HA 0.344 4.695 4.350 0.002 0.000 0.205 63 E C 0.174 176.780 176.600 0.011 0.000 1.006 63 E CA 0.578 56.982 56.400 0.007 0.000 0.961 63 E CB 0.826 30.532 29.700 0.009 0.000 1.044 63 E HN 0.979 nan 8.360 nan 0.000 0.465 64 S N -0.844 114.862 115.700 0.010 0.000 2.588 64 S HA 0.223 4.694 4.470 0.002 0.000 0.269 64 S C 0.656 175.264 174.600 0.013 0.000 1.157 64 S CA -0.679 57.533 58.200 0.020 0.000 0.824 64 S CB 1.598 64.818 63.200 0.033 0.000 1.126 64 S HN -0.011 nan 8.310 nan 0.000 0.464 65 E N 0.864 121.084 120.200 0.034 0.000 2.158 65 E HA -0.031 4.320 4.350 0.002 0.000 0.191 65 E C 1.123 177.773 176.600 0.084 0.000 0.982 65 E CA 1.190 57.602 56.400 0.019 0.000 0.823 65 E CB -0.415 29.343 29.700 0.096 0.000 0.766 65 E HN 0.630 nan 8.360 nan 0.000 0.468 66 E N 1.347 121.645 120.200 0.163 0.000 2.118 66 E HA -0.196 4.155 4.350 0.002 0.000 0.195 66 E C 1.845 178.539 176.600 0.156 0.000 0.992 66 E CA 1.724 58.258 56.400 0.224 0.000 0.804 66 E CB -0.136 29.645 29.700 0.134 0.000 0.741 66 E HN 0.522 nan 8.360 nan 0.000 0.458 67 E N 0.163 120.404 120.200 0.069 0.000 2.150 67 E HA -0.117 4.234 4.350 0.002 0.000 0.193 67 E C 2.025 178.629 176.600 0.007 0.000 0.985 67 E CA 0.589 57.013 56.400 0.039 0.000 0.814 67 E CB -0.112 29.600 29.700 0.019 0.000 0.752 67 E HN 0.240 nan 8.360 nan 0.000 0.466 68 L N -0.056 121.126 121.223 -0.069 0.000 2.046 68 L HA -0.158 4.183 4.340 0.002 0.000 0.208 68 L C 2.192 178.966 176.870 -0.159 0.000 1.077 68 L CA 0.980 55.721 54.840 -0.166 0.000 0.747 68 L CB -0.351 41.520 42.059 -0.314 0.000 0.896 68 L HN 0.116 nan 8.230 nan 0.000 0.432 69 F N 0.563 120.522 119.950 0.015 0.000 2.146 69 F HA -0.178 4.350 4.527 0.001 0.000 0.298 69 F C 2.531 178.339 175.800 0.013 0.000 1.096 69 F CA 1.278 59.286 58.000 0.013 0.000 1.275 69 F CB -0.482 38.525 39.000 0.011 0.000 1.008 69 F HN -0.062 nan 8.300 nan 0.000 0.480 70 K N 0.110 120.624 120.400 0.189 0.000 2.097 70 K HA -0.109 4.212 4.320 0.002 0.000 0.205 70 K C 2.053 178.698 176.600 0.074 0.000 1.050 70 K CA 1.204 57.558 56.287 0.113 0.000 0.938 70 K CB -0.489 32.061 32.500 0.084 0.000 0.718 70 K HN 0.285 nan 8.250 nan 0.000 0.442 71 L N 1.222 122.476 121.223 0.051 0.000 2.093 71 L HA -0.151 4.190 4.340 0.002 0.000 0.208 71 L C 2.625 179.516 176.870 0.035 0.000 1.085 71 L CA 1.143 56.001 54.840 0.030 0.000 0.755 71 L CB -0.326 41.738 42.059 0.009 0.000 0.904 71 L HN 0.155 nan 8.230 nan 0.000 0.435 72 K N 0.451 120.876 120.400 0.042 0.000 2.057 72 K HA -0.189 4.132 4.320 0.002 0.000 0.207 72 K C 2.163 178.802 176.600 0.065 0.000 1.049 72 K CA 1.323 57.640 56.287 0.050 0.000 0.931 72 K CB -0.072 32.467 32.500 0.065 0.000 0.714 72 K HN 0.271 nan 8.250 nan 0.000 0.440 73 A N 1.474 124.342 122.820 0.082 0.000 1.908 73 A HA -0.206 4.115 4.320 0.002 0.000 0.218 73 A C 1.812 179.427 177.584 0.051 0.000 1.181 73 A CA 1.754 53.832 52.037 0.068 0.000 0.627 73 A CB -0.444 18.598 19.000 0.070 0.000 0.818 73 A HN 0.475 nan 8.150 nan 0.000 0.445 74 E N -0.275 119.953 120.200 0.047 0.000 2.106 74 E HA -0.073 4.278 4.350 0.002 0.000 0.192 74 E C 2.313 178.938 176.600 0.041 0.000 0.984 74 E CA 0.858 57.281 56.400 0.039 0.000 0.806 74 E CB -0.291 29.429 29.700 0.034 0.000 0.750 74 E HN 0.623 nan 8.360 nan 0.000 0.458 75 A N 1.603 124.448 122.820 0.042 0.000 1.902 75 A HA -0.241 4.080 4.320 0.002 0.000 0.217 75 A C 1.932 179.548 177.584 0.054 0.000 1.181 75 A CA 1.477 53.541 52.037 0.046 0.000 0.623 75 A CB -0.395 18.629 19.000 0.040 0.000 0.818 75 A HN 0.161 nan 8.150 nan 0.000 0.443 76 E N -0.400 119.830 120.200 0.049 0.000 2.077 76 E HA -0.210 4.141 4.350 0.002 0.000 0.193 76 E C 2.062 178.689 176.600 0.044 0.000 0.989 76 E CA 1.366 57.793 56.400 0.046 0.000 0.800 76 E CB -0.161 29.565 29.700 0.043 0.000 0.746 76 E HN 0.664 nan 8.360 nan 0.000 0.452 77 K N 0.986 121.411 120.400 0.042 0.000 2.211 77 K HA -0.107 4.213 4.320 0.002 0.000 0.203 77 K C 1.591 178.218 176.600 0.045 0.000 1.050 77 K CA 0.798 57.108 56.287 0.038 0.000 0.945 77 K CB 0.107 32.628 32.500 0.034 0.000 0.732 77 K HN 0.137 nan 8.250 nan 0.000 0.451 78 L N -0.005 121.251 121.223 0.056 0.000 2.607 78 L HA 0.189 4.530 4.340 0.002 0.000 0.228 78 L C 0.802 177.733 176.870 0.101 0.000 1.123 78 L CA 0.301 55.184 54.840 0.072 0.000 0.890 78 L CB 0.371 42.471 42.059 0.068 0.000 1.103 78 L HN 0.447 nan 8.230 nan 0.000 0.468 79 G N 1.149 110.000 108.800 0.085 0.000 2.221 79 G HA2 -0.279 3.682 3.960 0.002 0.000 0.265 79 G HA3 -0.279 3.682 3.960 0.002 0.000 0.265 79 G C 0.015 175.006 174.900 0.151 0.000 1.041 79 G CA -0.053 45.100 45.100 0.089 0.000 0.807 79 G HN 0.245 nan 8.290 nan 0.000 0.502 80 L N 0.386 121.701 121.223 0.153 0.000 2.312 80 L HA 0.435 4.776 4.340 0.002 0.000 0.281 80 L C -1.732 175.221 176.870 0.138 0.000 1.070 80 L CA -2.322 52.639 54.840 0.202 0.000 0.805 80 L CB 1.326 43.463 42.059 0.130 0.000 1.174 80 L HN -0.110 nan 8.230 nan 0.000 0.434 81 P HA 0.115 nan 4.420 nan 0.000 0.268 81 P C -1.459 175.873 177.300 0.054 0.000 1.205 81 P CA -0.114 63.038 63.100 0.087 0.000 0.771 81 P CB 0.467 32.225 31.700 0.097 0.000 0.858 82 N N 0.501 119.225 118.700 0.039 0.000 2.927 82 N HA 0.730 5.471 4.740 0.002 0.000 0.248 82 N C -2.117 173.411 175.510 0.030 0.000 1.443 82 N CA -1.101 51.967 53.050 0.029 0.000 0.870 82 N CB 1.236 39.742 38.487 0.031 0.000 1.444 82 N HN 0.299 nan 8.380 nan 0.000 0.519 83 A N 0.466 123.302 122.820 0.026 0.000 2.429 83 A HA 0.612 4.933 4.320 0.002 0.000 0.289 83 A C -1.939 175.654 177.584 0.014 0.000 1.043 83 A CA -0.526 51.528 52.037 0.028 0.000 0.722 83 A CB 0.877 19.902 19.000 0.043 0.000 1.243 83 A HN 0.670 nan 8.150 nan 0.000 0.415 84 L N 4.445 125.671 121.223 0.005 0.000 2.257 84 L HA 0.572 4.913 4.340 0.002 0.000 0.290 84 L C -0.747 176.114 176.870 -0.015 0.000 1.044 84 L CA -0.407 54.417 54.840 -0.027 0.000 0.810 84 L CB 0.568 42.604 42.059 -0.039 0.000 1.193 84 L HN 0.559 nan 8.230 nan 0.000 0.425 85 I N 5.651 126.212 120.570 -0.015 0.000 2.385 85 I HA 0.471 4.642 4.170 0.002 0.000 0.294 85 I C 0.220 176.337 176.117 -0.000 0.000 0.988 85 I CA -0.326 60.977 61.300 0.006 0.000 1.265 85 I CB 1.354 39.389 38.000 0.059 0.000 1.388 85 I HN 0.719 nan 8.210 nan 0.000 0.480 86 R N 2.767 123.267 120.500 -0.001 0.000 2.795 86 R HA 0.742 5.083 4.340 0.002 0.000 0.275 86 R C -1.602 174.692 176.300 -0.010 0.000 0.981 86 R CA -0.838 55.266 56.100 0.006 0.000 0.917 86 R CB 2.416 32.723 30.300 0.013 0.000 1.202 86 R HN 0.397 nan 8.270 nan 0.000 0.469 87 D N 1.234 121.639 120.400 0.008 0.000 2.476 87 D HA 0.309 4.950 4.640 0.002 0.000 0.251 87 D C 0.490 176.793 176.300 0.006 0.000 1.291 87 D CA -0.447 53.550 54.000 -0.005 0.000 0.939 87 D CB 2.064 42.910 40.800 0.077 0.000 1.221 87 D HN 0.667 nan 8.370 nan 0.000 0.567 88 A N 2.689 125.501 122.820 -0.013 0.000 1.978 88 A HA -0.017 4.304 4.320 0.002 0.000 0.220 88 A C 1.893 179.482 177.584 0.009 0.000 1.170 88 A CA 1.855 53.891 52.037 -0.003 0.000 0.636 88 A CB -0.437 18.556 19.000 -0.012 0.000 0.810 88 A HN 0.579 nan 8.150 nan 0.000 0.448 89 G N -1.484 107.325 108.800 0.015 0.000 2.650 89 G HA2 0.220 4.181 3.960 0.002 0.000 0.214 89 G HA3 0.220 4.181 3.960 0.002 0.000 0.214 89 G C 0.571 175.493 174.900 0.036 0.000 1.136 89 G CA 0.224 45.340 45.100 0.027 0.000 0.789 89 G HN 0.407 nan 8.290 nan 0.000 0.536 90 L N 2.979 124.227 121.223 0.042 0.000 2.423 90 L HA 0.283 4.624 4.340 0.002 0.000 0.249 90 L C 1.936 178.823 176.870 0.029 0.000 1.276 90 L CA 0.118 54.983 54.840 0.041 0.000 1.199 90 L CB -0.010 42.081 42.059 0.053 0.000 1.407 90 L HN 0.110 nan 8.230 nan 0.000 0.410 91 T N -2.478 112.090 114.554 0.024 0.000 3.160 91 T HA -0.054 4.297 4.350 0.002 0.000 0.257 91 T C 1.230 175.940 174.700 0.017 0.000 1.147 91 T CA 0.665 62.776 62.100 0.019 0.000 1.064 91 T CB -0.284 68.593 68.868 0.016 0.000 0.949 91 T HN 0.628 nan 8.240 nan 0.000 0.526 92 E N 1.969 122.180 120.200 0.018 0.000 2.511 92 E HA 0.073 4.424 4.350 0.002 0.000 0.196 92 E C 0.965 177.575 176.600 0.017 0.000 1.066 92 E CA -0.001 56.408 56.400 0.016 0.000 0.871 92 E CB -0.493 29.216 29.700 0.015 0.000 0.863 92 E HN 0.868 nan 8.360 nan 0.000 0.520 93 I N -2.932 117.650 120.570 0.019 0.000 2.934 93 I HA 0.566 4.737 4.170 0.002 0.000 0.306 93 I C -2.886 173.244 176.117 0.022 0.000 1.110 93 I CA -3.343 57.969 61.300 0.020 0.000 1.019 93 I CB 1.961 39.974 38.000 0.022 0.000 1.227 93 I HN -0.395 nan 8.210 nan 0.000 0.434 94 P HA 0.162 nan 4.420 nan 0.000 0.266 94 P C -2.512 174.803 177.300 0.026 0.000 1.193 94 P CA -0.310 62.804 63.100 0.024 0.000 0.770 94 P CB -0.350 31.366 31.700 0.027 0.000 0.836 95 P HA 0.059 nan 4.420 nan 0.000 0.265 95 P C 0.986 178.303 177.300 0.030 0.000 1.193 95 P CA 1.243 64.357 63.100 0.022 0.000 0.765 95 P CB 0.173 31.884 31.700 0.017 0.000 0.823 96 G N 1.613 110.432 108.800 0.031 0.000 2.179 96 G HA2 -0.244 3.717 3.960 0.002 0.000 0.260 96 G HA3 -0.244 3.717 3.960 0.002 0.000 0.260 96 G C 0.355 175.291 174.900 0.060 0.000 0.977 96 G CA 0.164 45.290 45.100 0.044 0.000 0.641 96 G HN 0.593 nan 8.290 nan 0.000 0.533 97 T N 1.403 115.987 114.554 0.050 0.000 2.902 97 T HA 0.403 4.754 4.350 0.002 0.000 0.301 97 T C 0.762 175.480 174.700 0.030 0.000 1.012 97 T CA 0.113 62.244 62.100 0.051 0.000 1.151 97 T CB 1.988 70.879 68.868 0.038 0.000 0.946 97 T HN 0.406 nan 8.240 nan 0.000 0.542 98 V N 4.471 124.388 119.914 0.006 0.000 2.583 98 V HA 0.225 4.346 4.120 0.002 0.000 0.287 98 V C 1.597 177.654 176.094 -0.062 0.000 1.051 98 V CA 0.128 62.390 62.300 -0.063 0.000 1.010 98 V CB 1.352 33.043 31.823 -0.220 0.000 0.988 98 V HN 1.189 nan 8.190 nan 0.000 0.478 99 T N 1.276 115.808 114.554 -0.038 0.000 3.056 99 T HA 0.258 4.609 4.350 0.002 0.000 0.241 99 T C 0.315 174.999 174.700 -0.027 0.000 1.006 99 T CA 0.719 62.808 62.100 -0.017 0.000 1.115 99 T CB 0.598 69.478 68.868 0.021 0.000 0.939 99 T HN 0.819 nan 8.240 nan 0.000 0.462 100 V N -0.967 118.931 119.914 -0.027 0.000 3.188 100 V HA 0.883 5.004 4.120 0.002 0.000 0.305 100 V C -1.971 174.100 176.094 -0.037 0.000 1.232 100 V CA -1.559 60.727 62.300 -0.023 0.000 1.043 100 V CB 2.118 33.948 31.823 0.011 0.000 1.068 100 V HN 0.359 nan 8.190 nan 0.000 0.439 101 L N 2.837 124.040 121.223 -0.033 0.000 2.376 101 L HA 0.979 5.320 4.340 0.002 0.000 0.275 101 L C 0.006 176.875 176.870 -0.002 0.000 0.987 101 L CA -0.186 54.636 54.840 -0.030 0.000 0.828 101 L CB 1.181 43.209 42.059 -0.052 0.000 1.249 101 L HN 1.309 nan 8.230 nan 0.000 0.409 102 A N 4.908 127.736 122.820 0.012 0.000 2.292 102 A HA 0.791 5.112 4.320 0.002 0.000 0.319 102 A C -1.068 176.521 177.584 0.008 0.000 1.206 102 A CA -0.500 51.549 52.037 0.020 0.000 0.835 102 A CB 1.170 20.193 19.000 0.039 0.000 1.164 102 A HN 0.552 nan 8.150 nan 0.000 0.505 103 V N 2.301 122.214 119.914 -0.001 0.000 2.444 103 V HA 0.785 4.906 4.120 0.002 0.000 0.294 103 V C 0.664 176.732 176.094 -0.042 0.000 1.022 103 V CA 0.679 62.974 62.300 -0.007 0.000 0.850 103 V CB 0.547 32.369 31.823 -0.001 0.000 0.992 103 V HN 2.099 nan 8.190 nan 0.000 0.426 104 G N 6.447 115.215 108.800 -0.052 0.000 2.566 104 G HA2 -0.046 3.914 3.960 0.002 0.000 0.599 104 G HA3 -0.046 3.914 3.960 0.002 0.000 0.599 104 G C -3.110 171.628 174.900 -0.271 0.000 1.292 104 G CA -0.648 44.372 45.100 -0.134 0.000 0.922 104 G HN 0.661 nan 8.290 nan 0.000 0.514 105 P HA 0.466 nan 4.420 nan 0.000 0.266 105 P C 0.037 177.249 177.300 -0.147 0.000 1.195 105 P CA 1.245 63.965 63.100 -0.634 0.000 0.768 105 P CB 1.317 32.250 31.700 -1.278 0.000 0.838 106 A N 3.608 126.328 122.820 -0.167 0.000 2.544 106 A HA 0.612 4.933 4.320 0.002 0.000 0.291 106 A C -3.098 174.230 177.584 -0.427 0.000 1.055 106 A CA -1.501 50.263 52.037 -0.454 0.000 0.651 106 A CB 0.340 19.072 19.000 -0.446 0.000 1.296 106 A HN 0.224 nan 8.150 nan 0.000 0.431 107 P HA 0.088 nan 4.420 nan 0.000 0.262 107 P C 0.674 177.782 177.300 -0.319 0.000 1.182 107 P CA 0.471 63.219 63.100 -0.586 0.000 0.761 107 P CB 0.598 32.047 31.700 -0.418 0.000 0.795 108 E N 3.665 123.719 120.200 -0.244 0.000 2.097 108 E HA -0.302 4.049 4.350 0.002 0.000 0.196 108 E C 1.449 177.981 176.600 -0.114 0.000 1.000 108 E CA 1.670 57.987 56.400 -0.137 0.000 0.804 108 E CB 0.073 29.710 29.700 -0.106 0.000 0.740 108 E HN 0.607 nan 8.360 nan 0.000 0.454 109 E N 0.216 120.343 120.200 -0.122 0.000 2.153 109 E HA -0.191 4.160 4.350 0.002 0.000 0.194 109 E C 2.132 178.694 176.600 -0.063 0.000 0.988 109 E CA 1.278 57.627 56.400 -0.085 0.000 0.811 109 E CB -0.318 29.331 29.700 -0.085 0.000 0.746 109 E HN 0.420 nan 8.360 nan 0.000 0.466 110 I N 1.133 121.653 120.570 -0.083 0.000 2.333 110 I HA -0.163 4.008 4.170 0.002 0.000 0.246 110 I C 2.405 178.492 176.117 -0.050 0.000 1.106 110 I CA 0.432 61.698 61.300 -0.057 0.000 1.411 110 I CB -0.118 37.835 38.000 -0.079 0.000 1.082 110 I HN 0.005 nan 8.210 nan 0.000 0.420 111 V N 1.052 120.918 119.914 -0.079 0.000 2.343 111 V HA -0.292 3.828 4.120 0.002 0.000 0.247 111 V C 2.004 178.080 176.094 -0.030 0.000 1.051 111 V CA 1.981 64.250 62.300 -0.052 0.000 1.036 111 V CB -0.688 31.097 31.823 -0.063 0.000 0.654 111 V HN 0.383 nan 8.190 nan 0.000 0.451 112 D N -0.040 120.339 120.400 -0.035 0.000 2.218 112 D HA -0.139 4.502 4.640 0.002 0.000 0.204 112 D C 2.201 178.493 176.300 -0.014 0.000 0.976 112 D CA 0.939 54.925 54.000 -0.023 0.000 0.853 112 D CB -0.211 40.572 40.800 -0.030 0.000 0.939 112 D HN 0.452 nan 8.370 nan 0.000 0.481 113 K N -0.016 120.376 120.400 -0.012 0.000 2.209 113 K HA -0.063 4.258 4.320 0.002 0.000 0.204 113 K C 1.912 178.514 176.600 0.004 0.000 1.048 113 K CA 0.596 56.882 56.287 -0.002 0.000 0.940 113 K CB 0.285 32.787 32.500 0.003 0.000 0.729 113 K HN 0.066 nan 8.250 nan 0.000 0.451 114 V N 0.322 120.238 119.914 0.003 0.000 2.492 114 V HA -0.107 4.013 4.120 0.002 0.000 0.241 114 V C 2.091 178.188 176.094 0.006 0.000 1.041 114 V CA 1.941 64.246 62.300 0.008 0.000 1.057 114 V CB 0.273 32.103 31.823 0.012 0.000 0.711 114 V HN 0.449 nan 8.190 nan 0.000 0.468 115 T N -2.636 111.919 114.554 0.001 0.000 3.054 115 T HA 0.166 4.517 4.350 0.002 0.000 0.255 115 T C 1.821 176.522 174.700 0.001 0.000 1.035 115 T CA 0.727 62.828 62.100 0.002 0.000 0.941 115 T CB 0.450 69.319 68.868 0.003 0.000 1.026 115 T HN 0.359 nan 8.240 nan 0.000 0.533 116 G N 2.077 110.875 108.800 -0.003 0.000 2.485 116 G HA2 -0.199 3.761 3.960 0.002 0.000 0.221 116 G HA3 -0.199 3.761 3.960 0.002 0.000 0.221 116 G C 1.294 176.193 174.900 -0.002 0.000 1.115 116 G CA 0.654 45.752 45.100 -0.004 0.000 0.751 116 G HN 0.651 nan 8.290 nan 0.000 0.567 117 N N -0.656 118.044 118.700 0.000 0.000 2.230 117 N HA 0.284 5.025 4.740 0.002 0.000 0.202 117 N C 0.076 175.588 175.510 0.003 0.000 1.119 117 N CA -0.490 52.561 53.050 0.001 0.000 0.851 117 N CB 0.412 38.900 38.487 0.002 0.000 0.990 117 N HN 0.201 nan 8.380 nan 0.000 0.497 118 L N 1.299 122.524 121.223 0.003 0.000 2.436 118 L HA 0.239 4.580 4.340 0.002 0.000 0.265 118 L C 0.359 177.232 176.870 0.004 0.000 1.168 118 L CA -0.209 54.633 54.840 0.004 0.000 0.815 118 L CB 0.741 42.803 42.059 0.004 0.000 1.109 118 L HN -0.030 nan 8.230 nan 0.000 0.462 119 K N 2.167 122.570 120.400 0.004 0.000 2.098 119 K HA 0.475 4.796 4.320 0.002 0.000 0.261 119 K C -0.729 175.874 176.600 0.005 0.000 0.987 119 K CA -0.678 55.611 56.287 0.004 0.000 0.916 119 K CB 1.149 33.652 32.500 0.004 0.000 1.039 119 K HN 0.366 nan 8.250 nan 0.000 0.455 120 L N 3.072 124.298 121.223 0.006 0.000 2.456 120 L HA 0.064 4.405 4.340 0.002 0.000 0.272 120 L C 0.455 177.329 176.870 0.007 0.000 1.189 120 L CA -0.439 54.405 54.840 0.007 0.000 0.846 120 L CB 0.093 42.156 42.059 0.007 0.000 1.111 120 L HN 0.463 nan 8.230 nan 0.000 0.475 121 L N 0.000 121.228 121.223 0.008 0.000 2.949 121 L HA 0.000 4.341 4.340 0.002 0.000 0.249 121 L CA 0.000 54.844 54.840 0.007 0.000 0.813 121 L CB 0.000 42.064 42.059 0.008 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502