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 1ewj_1_H DATA FIRST_RESID 2 DATA SEQUENCE TDQATPNLPS RDFDSTAAFY ERLGFGIVFR DAGWMILQRG DLMLEFFAHP DATA SEQUENCE GLDPLASWFS CCLRLDDLAE FYRQCKSVGI QETSSGYPRI HAPELQEWGG DATA SEQUENCE TMAALVDPDG TLLRLIQNE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 0.001 0.000 1.109 2 T CA 0.000 62.101 62.100 0.002 0.000 1.349 2 T CB 0.000 68.870 68.868 0.004 0.000 0.612 3 D N 2.465 122.865 120.400 -0.001 0.000 2.357 3 D HA 0.422 5.062 4.640 -0.000 0.000 0.242 3 D C 0.325 176.625 176.300 0.001 0.000 1.153 3 D CA 0.073 54.072 54.000 -0.002 0.000 0.918 3 D CB 1.086 41.884 40.800 -0.004 0.000 1.181 3 D HN 0.637 nan 8.370 nan 0.000 0.435 4 Q N -0.751 119.050 119.800 0.001 0.000 2.507 4 Q HA 0.488 4.827 4.340 -0.000 0.000 0.248 4 Q C -2.278 173.725 176.000 0.005 0.000 0.941 4 Q CA -0.840 54.965 55.803 0.004 0.000 1.003 4 Q CB 0.931 29.674 28.738 0.009 0.000 1.517 4 Q HN 0.453 nan 8.270 nan 0.000 0.443 5 A N 2.349 125.171 122.820 0.004 0.000 2.327 5 A HA 0.817 5.137 4.320 -0.000 0.000 0.283 5 A C -0.145 177.444 177.584 0.008 0.000 1.127 5 A CA 0.313 52.354 52.037 0.006 0.000 0.810 5 A CB 0.947 19.949 19.000 0.002 0.000 1.066 5 A HN 0.855 nan 8.150 nan 0.000 0.492 6 T N 0.701 115.262 114.554 0.013 0.000 2.886 6 T HA 0.706 5.056 4.350 -0.000 0.000 0.292 6 T C -2.934 171.764 174.700 -0.004 0.000 1.012 6 T CA -1.595 60.506 62.100 0.002 0.000 0.982 6 T CB 1.312 70.186 68.868 0.010 0.000 1.018 6 T HN 0.407 nan 8.240 nan 0.000 0.451 7 P HA 0.328 nan 4.420 nan 0.000 0.270 7 P C -0.745 176.507 177.300 -0.081 0.000 1.223 7 P CA -0.507 62.567 63.100 -0.044 0.000 0.785 7 P CB 0.337 31.989 31.700 -0.079 0.000 0.923 8 N N 0.660 119.365 118.700 0.009 0.000 2.483 8 N HA 0.385 5.125 4.740 -0.000 0.000 0.267 8 N C -1.027 174.566 175.510 0.139 0.000 0.998 8 N CA -0.523 52.560 53.050 0.056 0.000 0.918 8 N CB 0.881 39.469 38.487 0.168 0.000 1.215 8 N HN 0.220 nan 8.380 nan 0.000 0.500 9 L N 2.964 124.085 121.223 -0.169 0.000 2.342 9 L HA 0.662 5.002 4.340 -0.000 0.000 0.271 9 L C -2.258 174.205 176.870 -0.678 0.000 1.008 9 L CA -2.124 52.529 54.840 -0.312 0.000 0.818 9 L CB 2.025 43.851 42.059 -0.387 0.000 1.296 9 L HN 0.264 nan 8.230 nan 0.000 0.427 10 P HA 0.162 nan 4.420 nan 0.000 0.276 10 P C -0.947 176.096 177.300 -0.427 0.000 1.244 10 P CA -0.405 62.034 63.100 -1.102 0.000 0.801 10 P CB 1.796 32.992 31.700 -0.841 0.000 1.006 11 S N 0.482 116.001 115.700 -0.301 0.000 2.603 11 S HA 0.322 4.792 4.470 -0.000 0.000 0.274 11 S C 0.603 175.169 174.600 -0.056 0.000 1.168 11 S CA -0.636 57.504 58.200 -0.100 0.000 0.963 11 S CB 0.926 64.157 63.200 0.052 0.000 1.078 11 S HN 0.312 nan 8.310 nan 0.000 0.477 12 R N 1.695 122.148 120.500 -0.078 0.000 2.210 12 R HA 0.213 4.553 4.340 -0.000 0.000 0.203 12 R C -0.575 175.687 176.300 -0.064 0.000 1.010 12 R CA 0.532 56.587 56.100 -0.075 0.000 1.008 12 R CB 0.236 30.485 30.300 -0.084 0.000 0.923 12 R HN 0.594 nan 8.270 nan 0.000 0.469 13 D N -1.234 119.153 120.400 -0.022 0.000 2.613 13 D HA 0.101 4.741 4.640 -0.000 0.000 0.230 13 D C 0.129 176.505 176.300 0.128 0.000 1.365 13 D CA -0.431 53.568 54.000 -0.001 0.000 0.976 13 D CB 0.617 41.408 40.800 -0.015 0.000 1.415 13 D HN -0.138 nan 8.370 nan 0.000 0.589 14 F N 1.013 120.900 119.950 -0.106 0.000 2.269 14 F HA -0.143 4.384 4.527 -0.000 0.000 0.301 14 F C 1.503 177.244 175.800 -0.099 0.000 1.082 14 F CA 0.314 58.236 58.000 -0.129 0.000 1.360 14 F CB 0.289 39.241 39.000 -0.080 0.000 1.041 14 F HN 0.391 nan 8.300 nan 0.000 0.512 15 D N 0.217 120.694 120.400 0.129 0.000 2.077 15 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 15 D C 2.305 178.630 176.300 0.042 0.000 0.986 15 D CA 1.724 55.763 54.000 0.065 0.000 0.829 15 D CB -0.555 40.270 40.800 0.041 0.000 0.983 15 D HN 0.088 nan 8.370 nan 0.000 0.453 16 S N 0.258 115.976 115.700 0.030 0.000 2.353 16 S HA -0.186 4.284 4.470 -0.000 0.000 0.222 16 S C 2.118 176.744 174.600 0.043 0.000 1.035 16 S CA 1.744 59.959 58.200 0.024 0.000 1.025 16 S CB -1.044 62.153 63.200 -0.006 0.000 0.902 16 S HN 0.231 nan 8.310 nan 0.000 0.440 17 T N 3.138 117.689 114.554 -0.004 0.000 2.516 17 T HA -0.210 4.140 4.350 -0.000 0.000 0.261 17 T C 2.229 176.987 174.700 0.097 0.000 1.130 17 T CA 1.819 63.906 62.100 -0.023 0.000 1.193 17 T CB -1.113 67.538 68.868 -0.362 0.000 0.864 17 T HN 0.553 nan 8.240 nan 0.000 0.410 18 A N 1.730 124.526 122.820 -0.040 0.000 1.915 18 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 18 A C 2.663 180.305 177.584 0.096 0.000 1.198 18 A CA 2.830 54.875 52.037 0.012 0.000 0.647 18 A CB -1.454 17.535 19.000 -0.018 0.000 0.825 18 A HN 0.641 nan 8.150 nan 0.000 0.456 19 A N -1.318 121.552 122.820 0.083 0.000 1.859 19 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 19 A C 2.100 179.739 177.584 0.091 0.000 1.198 19 A CA 1.953 54.036 52.037 0.077 0.000 0.629 19 A CB -0.911 18.130 19.000 0.069 0.000 0.830 19 A HN 0.907 nan 8.150 nan 0.000 0.446 20 F N -0.917 119.006 119.950 -0.045 0.000 2.161 20 F HA -0.193 4.334 4.527 -0.000 0.000 0.300 20 F C 1.960 177.639 175.800 -0.202 0.000 1.089 20 F CA 1.747 59.657 58.000 -0.149 0.000 1.282 20 F CB -0.305 38.547 39.000 -0.247 0.000 1.010 20 F HN 0.321 nan 8.300 nan 0.000 0.485 21 Y N -0.337 119.918 120.300 -0.075 0.000 2.448 21 Y HA 0.027 4.576 4.550 -0.000 0.000 0.289 21 Y C 2.336 178.274 175.900 0.064 0.000 1.114 21 Y CA 0.939 58.996 58.100 -0.071 0.000 1.235 21 Y CB -0.492 37.931 38.460 -0.062 0.000 1.045 21 Y HN 0.054 nan 8.280 nan 0.000 0.554 22 E N 0.447 120.743 120.200 0.161 0.000 2.204 22 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 22 E C 1.765 178.380 176.600 0.026 0.000 0.990 22 E CA 0.747 57.217 56.400 0.117 0.000 0.821 22 E CB 0.012 29.755 29.700 0.073 0.000 0.750 22 E HN 0.282 nan 8.360 nan 0.000 0.477 23 R N -0.340 120.122 120.500 -0.064 0.000 2.323 23 R HA 0.063 4.403 4.340 -0.000 0.000 0.198 23 R C 0.896 177.084 176.300 -0.186 0.000 0.988 23 R CA 0.288 56.307 56.100 -0.135 0.000 1.041 23 R CB 0.257 30.443 30.300 -0.191 0.000 0.926 23 R HN 0.207 nan 8.270 nan 0.000 0.476 24 L N -1.889 119.263 121.223 -0.119 0.000 2.966 24 L HA 0.317 4.657 4.340 -0.000 0.000 0.262 24 L C 0.963 177.784 176.870 -0.081 0.000 1.165 24 L CA 0.175 54.928 54.840 -0.145 0.000 0.978 24 L CB 1.284 43.304 42.059 -0.064 0.000 1.337 24 L HN 0.316 nan 8.230 nan 0.000 0.563 25 G N -0.069 108.710 108.800 -0.034 0.000 2.201 25 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.212 25 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.212 25 G C 0.081 174.928 174.900 -0.088 0.000 0.994 25 G CA -0.570 44.477 45.100 -0.089 0.000 0.644 25 G HN 0.113 nan 8.290 nan 0.000 0.508 26 F N 1.507 121.510 119.950 0.089 0.000 2.418 26 F HA 0.566 5.093 4.527 -0.000 0.000 0.341 26 F C 1.269 177.112 175.800 0.073 0.000 1.120 26 F CA 0.858 58.923 58.000 0.109 0.000 1.232 26 F CB 1.485 40.590 39.000 0.174 0.000 1.175 26 F HN 0.232 nan 8.300 nan 0.000 0.569 27 G N 2.217 111.169 108.800 0.254 0.000 2.788 27 G HA2 0.666 4.626 3.960 -0.000 0.000 0.293 27 G HA3 0.666 4.626 3.960 -0.000 0.000 0.293 27 G C -1.403 173.590 174.900 0.156 0.000 1.305 27 G CA -0.857 44.336 45.100 0.156 0.000 1.005 27 G HN 0.530 nan 8.290 nan 0.000 0.496 28 I N 1.112 121.745 120.570 0.105 0.000 2.304 28 I HA 0.158 4.328 4.170 -0.000 0.000 0.291 28 I C 0.836 177.016 176.117 0.106 0.000 1.018 28 I CA -0.405 60.949 61.300 0.090 0.000 1.260 28 I CB 1.930 39.959 38.000 0.048 0.000 1.390 28 I HN 0.175 nan 8.210 nan 0.000 0.475 29 V N 7.267 127.267 119.914 0.144 0.000 2.599 29 V HA 0.086 4.205 4.120 -0.000 0.000 0.245 29 V C 0.029 176.276 176.094 0.256 0.000 1.046 29 V CA 0.835 63.238 62.300 0.171 0.000 1.065 29 V CB 0.052 31.979 31.823 0.173 0.000 0.703 29 V HN 0.628 nan 8.190 nan 0.000 0.464 30 F N 0.323 120.321 119.950 0.079 0.000 2.639 30 F HA 0.608 5.135 4.527 -0.000 0.000 0.326 30 F C -0.837 175.025 175.800 0.104 0.000 1.150 30 F CA -0.967 57.091 58.000 0.097 0.000 1.057 30 F CB 1.039 40.113 39.000 0.123 0.000 1.300 30 F HN -0.105 nan 8.300 nan 0.000 0.486 31 R N 4.914 125.072 120.500 -0.570 0.000 2.532 31 R HA 0.501 4.841 4.340 -0.000 0.000 0.297 31 R C -1.849 174.135 176.300 -0.526 0.000 0.984 31 R CA -0.349 55.553 56.100 -0.330 0.000 0.884 31 R CB 1.661 31.892 30.300 -0.115 0.000 1.182 31 R HN 0.775 nan 8.270 nan 0.000 0.442 32 D N 1.901 122.236 120.400 -0.108 0.000 2.723 32 D HA 0.509 5.149 4.640 -0.000 0.000 0.247 32 D C 0.416 176.853 176.300 0.228 0.000 1.134 32 D CA 0.021 54.050 54.000 0.048 0.000 1.099 32 D CB 1.788 42.804 40.800 0.360 0.000 1.287 32 D HN 0.480 nan 8.370 nan 0.000 0.634 33 A N -1.050 121.894 122.820 0.207 0.000 1.943 33 A HA 0.275 4.595 4.320 -0.000 0.000 0.213 33 A C 1.483 179.157 177.584 0.151 0.000 1.181 33 A CA 1.422 53.538 52.037 0.131 0.000 0.653 33 A CB -0.288 18.758 19.000 0.077 0.000 0.833 33 A HN 0.426 nan 8.150 nan 0.000 0.451 34 G N -2.566 106.415 108.800 0.302 0.000 3.575 34 G HA2 0.408 4.368 3.960 -0.000 0.000 0.273 34 G HA3 0.408 4.368 3.960 -0.000 0.000 0.273 34 G C -0.285 175.059 174.900 0.741 0.000 1.053 34 G CA -0.266 45.058 45.100 0.373 0.000 0.803 34 G HN 0.348 nan 8.290 nan 0.000 0.528 35 W N -0.331 121.315 121.300 0.576 0.000 3.146 35 W HA 0.635 5.295 4.660 -0.000 0.000 0.319 35 W C -2.093 174.644 176.519 0.364 0.000 1.258 35 W CA -0.934 56.709 57.345 0.498 0.000 1.189 35 W CB 1.862 31.547 29.460 0.374 0.000 1.412 35 W HN -0.076 nan 8.180 nan 0.000 0.567 36 M N 5.339 124.879 119.600 -0.100 0.000 2.294 36 M HA 0.450 4.930 4.480 -0.000 0.000 0.280 36 M C -2.250 173.980 176.300 -0.118 0.000 1.085 36 M CA -0.266 54.930 55.300 -0.174 0.000 0.969 36 M CB 1.753 33.839 32.600 -0.858 0.000 1.770 36 M HN 0.271 nan 8.290 nan 0.000 0.485 37 I N 5.866 126.517 120.570 0.136 0.000 2.382 37 I HA 0.431 4.601 4.170 -0.000 0.000 0.286 37 I C -0.823 175.357 176.117 0.105 0.000 1.002 37 I CA -0.619 60.743 61.300 0.103 0.000 1.135 37 I CB 1.542 39.676 38.000 0.223 0.000 1.288 37 I HN 0.636 nan 8.210 nan 0.000 0.448 38 L N 5.534 126.796 121.223 0.065 0.000 2.365 38 L HA 0.640 4.980 4.340 -0.000 0.000 0.267 38 L C -0.407 176.609 176.870 0.244 0.000 1.033 38 L CA -0.680 54.240 54.840 0.133 0.000 0.802 38 L CB 1.729 43.812 42.059 0.039 0.000 1.267 38 L HN 0.583 nan 8.230 nan 0.000 0.457 39 Q N 1.629 121.683 119.800 0.424 0.000 2.364 39 Q HA 0.252 4.592 4.340 -0.000 0.000 0.251 39 Q C -1.468 174.655 176.000 0.204 0.000 0.927 39 Q CA -0.655 55.371 55.803 0.371 0.000 0.924 39 Q CB 1.645 30.494 28.738 0.184 0.000 1.419 39 Q HN 0.515 nan 8.270 nan 0.000 0.427 40 R N 3.269 123.694 120.500 -0.125 0.000 2.363 40 R HA 0.533 4.873 4.340 -0.000 0.000 0.297 40 R C 0.159 176.320 176.300 -0.230 0.000 1.208 40 R CA 0.875 56.698 56.100 -0.462 0.000 1.121 40 R CB 0.509 29.994 30.300 -1.357 0.000 1.124 40 R HN 0.999 nan 8.270 nan 0.000 0.561 41 G N 3.684 112.428 108.800 -0.093 0.000 2.527 41 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.262 41 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.262 41 G C 0.304 175.198 174.900 -0.010 0.000 1.153 41 G CA 0.293 45.366 45.100 -0.045 0.000 0.954 41 G HN 0.595 nan 8.290 nan 0.000 0.552 42 D N 0.839 121.237 120.400 -0.003 0.000 2.271 42 D HA 0.073 4.712 4.640 -0.000 0.000 0.206 42 D C 1.416 177.739 176.300 0.038 0.000 0.967 42 D CA 0.366 54.377 54.000 0.018 0.000 0.867 42 D CB 0.234 41.042 40.800 0.013 0.000 0.960 42 D HN 0.388 nan 8.370 nan 0.000 0.509 43 L N 1.639 122.885 121.223 0.039 0.000 2.534 43 L HA 0.094 4.434 4.340 -0.000 0.000 0.271 43 L C 0.351 177.342 176.870 0.202 0.000 1.178 43 L CA 0.228 55.133 54.840 0.107 0.000 0.907 43 L CB 0.032 42.167 42.059 0.127 0.000 1.164 43 L HN -0.018 nan 8.230 nan 0.000 0.482 44 M N 5.275 124.966 119.600 0.152 0.000 2.204 44 M HA 0.560 5.040 4.480 -0.000 0.000 0.293 44 M C -1.659 174.646 176.300 0.009 0.000 0.994 44 M CA -0.362 55.014 55.300 0.127 0.000 0.925 44 M CB 1.471 34.119 32.600 0.080 0.000 1.577 44 M HN 0.401 nan 8.290 nan 0.000 0.439 45 L N 2.668 123.827 121.223 -0.107 0.000 2.347 45 L HA 0.749 5.089 4.340 -0.000 0.000 0.268 45 L C -0.357 176.231 176.870 -0.469 0.000 1.019 45 L CA -0.730 53.878 54.840 -0.386 0.000 0.806 45 L CB 1.890 43.525 42.059 -0.708 0.000 1.339 45 L HN 0.688 nan 8.230 nan 0.000 0.463 46 E N -0.058 119.679 120.200 -0.771 0.000 2.335 46 E HA 0.502 4.852 4.350 -0.000 0.000 0.280 46 E C -1.848 174.098 176.600 -1.090 0.000 0.918 46 E CA -0.503 55.462 56.400 -0.725 0.000 0.765 46 E CB 2.517 32.001 29.700 -0.361 0.000 1.218 46 E HN 0.186 nan 8.360 nan 0.000 0.425 47 F N 1.891 121.371 119.950 -0.782 0.000 2.563 47 F HA 0.580 5.107 4.527 -0.000 0.000 0.316 47 F C -0.256 175.161 175.800 -0.639 0.000 1.076 47 F CA -0.992 56.603 58.000 -0.675 0.000 0.921 47 F CB 1.176 39.787 39.000 -0.648 0.000 1.209 47 F HN 0.361 nan 8.300 nan 0.000 0.462 48 F N 0.176 120.016 119.950 -0.183 0.000 2.598 48 F HA 0.924 5.451 4.527 -0.000 0.000 0.327 48 F C -0.518 175.448 175.800 0.278 0.000 1.057 48 F CA -1.891 56.157 58.000 0.079 0.000 0.957 48 F CB 0.920 39.959 39.000 0.067 0.000 1.278 48 F HN 0.542 nan 8.300 nan 0.000 0.484 49 A N 1.241 124.282 122.820 0.368 0.000 2.350 49 A HA 0.361 4.681 4.320 -0.000 0.000 0.293 49 A C -1.074 176.612 177.584 0.170 0.000 1.231 49 A CA -0.127 51.977 52.037 0.110 0.000 0.883 49 A CB -0.700 18.276 19.000 -0.040 0.000 1.133 49 A HN 0.806 nan 8.150 nan 0.000 0.533 50 H N 5.467 124.484 119.070 -0.089 0.000 2.380 50 H HA 0.312 4.868 4.556 -0.000 0.000 0.231 50 H C -2.061 173.236 175.328 -0.052 0.000 1.415 50 H CA -2.244 53.777 56.048 -0.044 0.000 1.433 50 H CB 0.865 30.518 29.762 -0.181 0.000 1.544 50 H HN 0.418 nan 8.280 nan 0.000 0.503 51 P HA -0.072 nan 4.420 nan 0.000 0.215 51 P C 1.273 178.552 177.300 -0.034 0.000 1.153 51 P CA 1.310 64.415 63.100 0.008 0.000 0.853 51 P CB 0.062 31.777 31.700 0.025 0.000 0.788 52 G N 0.073 108.887 108.800 0.023 0.000 3.332 52 G HA2 0.243 4.203 3.960 -0.000 0.000 0.242 52 G HA3 0.243 4.203 3.960 -0.000 0.000 0.242 52 G C 0.224 175.022 174.900 -0.171 0.000 1.276 52 G CA -0.257 44.833 45.100 -0.017 0.000 0.988 52 G HN 0.267 nan 8.290 nan 0.000 0.517 53 L N -0.527 120.445 121.223 -0.417 0.000 2.326 53 L HA 0.540 4.879 4.340 -0.000 0.000 0.278 53 L C -0.895 175.848 176.870 -0.212 0.000 1.092 53 L CA -0.800 53.733 54.840 -0.511 0.000 0.810 53 L CB 1.649 43.236 42.059 -0.787 0.000 1.153 53 L HN -0.115 nan 8.230 nan 0.000 0.439 54 D N 5.780 126.113 120.400 -0.111 0.000 2.443 54 D HA 0.329 4.969 4.640 -0.000 0.000 0.221 54 D C -1.912 174.338 176.300 -0.083 0.000 1.097 54 D CA -2.152 51.815 54.000 -0.056 0.000 0.865 54 D CB 1.823 42.627 40.800 0.006 0.000 1.034 54 D HN 0.385 nan 8.370 nan 0.000 0.511 55 P HA -0.110 nan 4.420 nan 0.000 0.219 55 P C 1.208 178.359 177.300 -0.249 0.000 1.144 55 P CA 0.992 63.860 63.100 -0.386 0.000 0.806 55 P CB 0.297 31.454 31.700 -0.905 0.000 0.771 56 L N -2.790 118.390 121.223 -0.071 0.000 2.554 56 L HA 0.221 4.561 4.340 -0.000 0.000 0.225 56 L C 1.973 178.841 176.870 -0.002 0.000 1.104 56 L CA 0.567 55.408 54.840 0.002 0.000 0.866 56 L CB -0.324 41.779 42.059 0.072 0.000 1.047 56 L HN -0.105 nan 8.230 nan 0.000 0.468 57 A N -0.744 122.089 122.820 0.022 0.000 2.431 57 A HA 0.146 4.466 4.320 -0.000 0.000 0.239 57 A C 1.127 178.802 177.584 0.152 0.000 1.230 57 A CA 0.044 52.130 52.037 0.082 0.000 0.928 57 A CB 0.077 19.144 19.000 0.111 0.000 1.006 57 A HN 0.256 nan 8.150 nan 0.000 0.520 58 S N -1.535 114.227 115.700 0.104 0.000 2.572 58 S HA 0.163 4.632 4.470 -0.000 0.000 0.279 58 S C 0.096 174.788 174.600 0.153 0.000 1.341 58 S CA 0.027 58.360 58.200 0.221 0.000 1.043 58 S CB 0.218 63.535 63.200 0.195 0.000 0.887 58 S HN 0.436 nan 8.310 nan 0.000 0.516 59 W N 2.158 123.474 121.300 0.027 0.000 3.008 59 W HA 0.423 5.083 4.660 -0.000 0.000 0.355 59 W C -0.364 176.104 176.519 -0.085 0.000 1.095 59 W CA -0.964 56.341 57.345 -0.066 0.000 1.738 59 W CB -0.010 29.362 29.460 -0.148 0.000 1.091 59 W HN 0.568 nan 8.180 nan 0.000 0.574 60 F N 2.025 122.099 119.950 0.207 0.000 2.518 60 F HA 0.284 4.811 4.527 -0.000 0.000 0.359 60 F C 1.241 177.093 175.800 0.086 0.000 1.118 60 F CA 0.746 58.835 58.000 0.148 0.000 1.287 60 F CB 0.545 39.626 39.000 0.135 0.000 1.132 60 F HN -0.209 nan 8.300 nan 0.000 0.587 61 S N 1.734 117.593 115.700 0.265 0.000 2.656 61 S HA 0.774 5.244 4.470 -0.000 0.000 0.265 61 S C -0.948 173.729 174.600 0.127 0.000 1.132 61 S CA -0.652 57.644 58.200 0.160 0.000 0.819 61 S CB 1.296 64.556 63.200 0.100 0.000 1.119 61 S HN 1.414 nan 8.310 nan 0.000 0.476 62 C N -0.580 118.774 119.300 0.090 0.000 3.259 62 C HA 0.847 5.307 4.460 -0.000 0.000 0.344 62 C C -0.955 174.063 174.990 0.047 0.000 1.401 62 C CA -0.670 58.382 59.018 0.057 0.000 1.219 62 C CB 0.452 28.216 27.740 0.039 0.000 1.521 62 C HN 1.221 nan 8.230 nan 0.000 0.455 63 C N 1.440 120.754 119.300 0.024 0.000 2.379 63 C HA 0.748 5.208 4.460 -0.000 0.000 0.323 63 C C -0.239 174.756 174.990 0.008 0.000 1.262 63 C CA -0.363 58.666 59.018 0.018 0.000 1.581 63 C CB 0.368 28.106 27.740 -0.003 0.000 2.221 63 C HN 0.782 nan 8.230 nan 0.000 0.497 64 L N 4.223 125.444 121.223 -0.003 0.000 2.301 64 L HA 0.451 4.791 4.340 -0.000 0.000 0.278 64 L C 0.195 177.030 176.870 -0.058 0.000 1.022 64 L CA -0.130 54.681 54.840 -0.049 0.000 0.854 64 L CB 0.294 42.276 42.059 -0.128 0.000 1.226 64 L HN 0.625 nan 8.230 nan 0.000 0.429 65 R N 4.689 125.170 120.500 -0.031 0.000 2.296 65 R HA 0.468 4.807 4.340 -0.000 0.000 0.327 65 R C -0.904 175.382 176.300 -0.023 0.000 1.137 65 R CA -0.430 55.663 56.100 -0.011 0.000 1.020 65 R CB 0.347 30.650 30.300 0.005 0.000 1.110 65 R HN 0.466 nan 8.270 nan 0.000 0.499 66 L N 1.320 122.521 121.223 -0.037 0.000 2.343 66 L HA 0.302 4.642 4.340 -0.000 0.000 0.275 66 L C 0.818 177.695 176.870 0.011 0.000 1.056 66 L CA -0.761 54.062 54.840 -0.029 0.000 0.804 66 L CB 1.172 43.192 42.059 -0.064 0.000 1.203 66 L HN 0.330 nan 8.230 nan 0.000 0.440 67 D N -0.145 120.267 120.400 0.019 0.000 2.269 67 D HA -0.090 4.550 4.640 -0.000 0.000 0.208 67 D C 0.187 176.510 176.300 0.039 0.000 0.963 67 D CA 1.322 55.338 54.000 0.027 0.000 0.864 67 D CB 0.141 40.955 40.800 0.024 0.000 0.936 67 D HN 0.475 nan 8.370 nan 0.000 0.505 68 D N 0.134 120.567 120.400 0.054 0.000 2.552 68 D HA 0.023 4.663 4.640 -0.000 0.000 0.285 68 D C 1.106 177.475 176.300 0.116 0.000 1.206 68 D CA -0.427 53.618 54.000 0.075 0.000 0.826 68 D CB 0.377 41.224 40.800 0.078 0.000 1.179 68 D HN -0.152 nan 8.370 nan 0.000 0.508 69 L N 2.526 123.806 121.223 0.095 0.000 2.081 69 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 69 L C 1.885 178.878 176.870 0.205 0.000 1.080 69 L CA 2.564 57.480 54.840 0.126 0.000 0.754 69 L CB -0.684 41.418 42.059 0.072 0.000 0.893 69 L HN 0.244 nan 8.230 nan 0.000 0.433 70 A N 0.048 122.957 122.820 0.147 0.000 1.841 70 A HA -0.297 4.023 4.320 -0.000 0.000 0.216 70 A C 2.299 180.010 177.584 0.213 0.000 1.199 70 A CA 2.092 54.227 52.037 0.163 0.000 0.621 70 A CB -1.132 17.927 19.000 0.098 0.000 0.835 70 A HN 0.697 nan 8.150 nan 0.000 0.445 71 E N -0.940 119.355 120.200 0.159 0.000 2.070 71 E HA -0.276 4.074 4.350 -0.000 0.000 0.197 71 E C 1.961 178.646 176.600 0.142 0.000 1.004 71 E CA 1.861 58.335 56.400 0.123 0.000 0.805 71 E CB -0.499 29.255 29.700 0.091 0.000 0.744 71 E HN 0.574 nan 8.360 nan 0.000 0.451 72 F N 0.594 120.590 119.950 0.076 0.000 2.126 72 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 72 F C 2.402 178.267 175.800 0.108 0.000 1.096 72 F CA 1.988 60.033 58.000 0.075 0.000 1.255 72 F CB -0.512 38.542 39.000 0.090 0.000 0.997 72 F HN 0.137 nan 8.300 nan 0.000 0.479 73 Y N 0.931 121.379 120.300 0.246 0.000 2.224 73 Y HA -0.173 4.377 4.550 -0.000 0.000 0.289 73 Y C 2.570 178.473 175.900 0.004 0.000 1.146 73 Y CA 1.741 59.930 58.100 0.148 0.000 1.182 73 Y CB -0.598 37.955 38.460 0.155 0.000 0.983 73 Y HN -0.053 nan 8.280 nan 0.000 0.524 74 R N 0.176 120.693 120.500 0.028 0.000 2.105 74 R HA -0.210 4.129 4.340 -0.000 0.000 0.239 74 R C 2.398 178.581 176.300 -0.196 0.000 1.135 74 R CA 2.103 58.154 56.100 -0.083 0.000 0.967 74 R CB -0.155 30.145 30.300 0.001 0.000 0.861 74 R HN 0.538 nan 8.270 nan 0.000 0.442 75 Q N -0.445 119.213 119.800 -0.236 0.000 1.993 75 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 75 Q C 2.419 178.220 176.000 -0.331 0.000 0.984 75 Q CA 1.760 57.387 55.803 -0.294 0.000 0.837 75 Q CB -0.546 27.950 28.738 -0.404 0.000 0.902 75 Q HN 0.449 nan 8.270 nan 0.000 0.423 76 C N 1.520 120.573 119.300 -0.411 0.000 2.403 76 C HA -0.101 4.359 4.460 -0.000 0.000 0.279 76 C C 2.523 177.333 174.990 -0.300 0.000 1.269 76 C CA 0.416 59.229 59.018 -0.340 0.000 1.774 76 C CB -0.794 26.786 27.740 -0.266 0.000 1.993 76 C HN 0.370 nan 8.230 nan 0.000 0.496 77 K N 1.512 121.682 120.400 -0.382 0.000 2.031 77 K HA -0.087 4.232 4.320 -0.000 0.000 0.205 77 K C 2.419 178.904 176.600 -0.191 0.000 1.049 77 K CA 1.873 57.973 56.287 -0.311 0.000 0.939 77 K CB -0.685 31.595 32.500 -0.367 0.000 0.717 77 K HN 0.653 nan 8.250 nan 0.000 0.438 78 S N 0.885 116.476 115.700 -0.180 0.000 2.447 78 S HA -0.081 4.389 4.470 -0.000 0.000 0.233 78 S C 1.744 176.272 174.600 -0.119 0.000 1.006 78 S CA 1.067 59.189 58.200 -0.129 0.000 0.957 78 S CB -0.532 62.597 63.200 -0.119 0.000 0.773 78 S HN 0.088 nan 8.310 nan 0.000 0.507 79 V N -1.927 117.900 119.914 -0.145 0.000 3.499 79 V HA 0.675 4.795 4.120 -0.000 0.000 0.308 79 V C 1.476 177.514 176.094 -0.092 0.000 1.319 79 V CA -0.013 62.212 62.300 -0.126 0.000 1.194 79 V CB -1.176 30.544 31.823 -0.171 0.000 1.072 79 V HN 0.723 nan 8.190 nan 0.000 0.426 80 G N 0.723 109.473 108.800 -0.084 0.000 2.179 80 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 80 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 80 G C 0.087 174.965 174.900 -0.036 0.000 0.977 80 G CA 0.187 45.254 45.100 -0.055 0.000 0.641 80 G HN 0.619 nan 8.290 nan 0.000 0.533 81 I N 0.994 121.539 120.570 -0.041 0.000 2.741 81 I HA 0.074 4.244 4.170 -0.000 0.000 0.288 81 I C 0.983 177.096 176.117 -0.007 0.000 1.192 81 I CA 0.087 61.391 61.300 0.007 0.000 1.426 81 I CB 0.497 38.508 38.000 0.017 0.000 1.367 81 I HN 0.063 nan 8.210 nan 0.000 0.563 82 Q N 5.508 125.315 119.800 0.012 0.000 2.332 82 Q HA 0.053 4.393 4.340 -0.000 0.000 0.263 82 Q C 0.367 176.378 176.000 0.019 0.000 0.979 82 Q CA 0.453 56.258 55.803 0.003 0.000 0.885 82 Q CB 0.638 29.374 28.738 -0.003 0.000 1.218 82 Q HN 0.423 nan 8.270 nan 0.000 0.405 83 E N 1.515 121.720 120.200 0.008 0.000 2.311 83 E HA 0.030 4.380 4.350 -0.000 0.000 0.198 83 E C 0.034 176.632 176.600 -0.003 0.000 1.115 83 E CA -0.105 56.306 56.400 0.017 0.000 1.140 83 E CB 0.465 30.172 29.700 0.012 0.000 1.204 83 E HN 0.610 nan 8.360 nan 0.000 0.446 84 T N -1.537 113.023 114.554 0.010 0.000 2.753 84 T HA 0.087 4.437 4.350 -0.000 0.000 0.309 84 T C 0.979 175.701 174.700 0.036 0.000 1.043 84 T CA 0.054 62.159 62.100 0.009 0.000 0.964 84 T CB 1.141 70.011 68.868 0.003 0.000 1.206 84 T HN -0.026 nan 8.240 nan 0.000 0.528 85 S N -0.099 115.627 115.700 0.043 0.000 2.780 85 S HA 0.442 4.911 4.470 -0.000 0.000 0.248 85 S C -0.619 174.017 174.600 0.061 0.000 1.036 85 S CA -0.461 57.786 58.200 0.078 0.000 1.061 85 S CB 0.233 63.482 63.200 0.082 0.000 1.037 85 S HN 0.569 nan 8.310 nan 0.000 0.584 86 S N 0.540 116.264 115.700 0.039 0.000 2.541 86 S HA 0.749 5.219 4.470 -0.000 0.000 0.280 86 S C -0.109 174.495 174.600 0.006 0.000 1.112 86 S CA -0.073 58.143 58.200 0.026 0.000 0.925 86 S CB 1.668 64.873 63.200 0.009 0.000 1.067 86 S HN 0.785 nan 8.310 nan 0.000 0.479 87 G N 1.544 110.350 108.800 0.010 0.000 2.787 87 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.685 87 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.685 87 G C -1.159 173.724 174.900 -0.028 0.000 1.437 87 G CA -0.158 44.886 45.100 -0.094 0.000 0.872 87 G HN 1.226 nan 8.290 nan 0.000 0.566 88 Y N -1.387 118.891 120.300 -0.037 0.000 2.536 88 Y HA 0.848 5.398 4.550 -0.000 0.000 0.347 88 Y C -2.184 173.659 175.900 -0.094 0.000 1.000 88 Y CA -2.781 55.284 58.100 -0.059 0.000 1.051 88 Y CB 0.808 39.224 38.460 -0.073 0.000 1.259 88 Y HN 0.600 nan 8.280 nan 0.000 0.468 89 P HA 0.617 nan 4.420 nan 0.000 0.281 89 P C -1.283 176.055 177.300 0.063 0.000 1.249 89 P CA -0.769 62.348 63.100 0.028 0.000 0.810 89 P CB 1.463 33.041 31.700 -0.203 0.000 1.008 90 R N 0.562 121.129 120.500 0.112 0.000 2.781 90 R HA 0.862 5.202 4.340 -0.000 0.000 0.268 90 R C -0.963 175.435 176.300 0.162 0.000 1.047 90 R CA -1.106 55.063 56.100 0.114 0.000 0.925 90 R CB 0.965 31.323 30.300 0.097 0.000 1.246 90 R HN 0.462 nan 8.270 nan 0.000 0.456 91 I N -2.899 117.770 120.570 0.165 0.000 2.802 91 I HA 0.558 4.728 4.170 -0.000 0.000 0.298 91 I C -1.363 174.913 176.117 0.264 0.000 1.176 91 I CA -1.126 60.322 61.300 0.245 0.000 1.025 91 I CB 2.565 40.721 38.000 0.261 0.000 1.243 91 I HN 0.746 nan 8.210 nan 0.000 0.424 92 H N 3.059 122.258 119.070 0.216 0.000 2.505 92 H HA 0.783 5.339 4.556 -0.000 0.000 0.338 92 H C -0.082 175.313 175.328 0.112 0.000 1.057 92 H CA -0.296 55.839 56.048 0.145 0.000 1.202 92 H CB 1.807 31.619 29.762 0.085 0.000 1.466 92 H HN 1.020 nan 8.280 nan 0.000 0.499 93 A N 5.426 128.266 122.820 0.034 0.000 2.492 93 A HA 0.196 4.515 4.320 -0.000 0.000 0.236 93 A C -2.211 175.273 177.584 -0.167 0.000 1.078 93 A CA -1.058 50.856 52.037 -0.205 0.000 0.773 93 A CB -0.393 18.540 19.000 -0.111 0.000 1.023 93 A HN 0.658 nan 8.150 nan 0.000 0.504 94 P HA 0.150 nan 4.420 nan 0.000 0.261 94 P C -0.541 176.699 177.300 -0.100 0.000 1.183 94 P CA 0.672 63.644 63.100 -0.213 0.000 0.761 94 P CB 0.343 31.893 31.700 -0.251 0.000 0.785 95 E N 1.929 122.085 120.200 -0.074 0.000 2.256 95 E HA 0.325 4.675 4.350 -0.000 0.000 0.268 95 E C -0.922 175.586 176.600 -0.152 0.000 0.877 95 E CA -1.181 55.174 56.400 -0.075 0.000 0.757 95 E CB 1.437 31.121 29.700 -0.028 0.000 1.183 95 E HN 0.234 nan 8.360 nan 0.000 0.418 96 L N 3.783 124.911 121.223 -0.159 0.000 2.513 96 L HA 0.009 4.348 4.340 -0.000 0.000 0.272 96 L C -0.334 176.352 176.870 -0.307 0.000 1.187 96 L CA 0.670 55.368 54.840 -0.235 0.000 0.895 96 L CB 0.299 42.255 42.059 -0.172 0.000 1.147 96 L HN 0.462 nan 8.230 nan 0.000 0.483 97 Q N 2.997 122.469 119.800 -0.547 0.000 2.260 97 Q HA 0.069 4.409 4.340 -0.000 0.000 0.238 97 Q C 0.681 176.348 176.000 -0.555 0.000 0.948 97 Q CA -0.245 55.160 55.803 -0.663 0.000 0.895 97 Q CB 1.236 29.195 28.738 -1.299 0.000 1.218 97 Q HN 0.675 nan 8.270 nan 0.000 0.470 98 E N 1.222 121.248 120.200 -0.290 0.000 2.331 98 E HA -0.149 4.201 4.350 -0.000 0.000 0.199 98 E C 0.728 177.327 176.600 -0.001 0.000 1.008 98 E CA 1.290 57.641 56.400 -0.082 0.000 0.843 98 E CB 0.164 29.893 29.700 0.048 0.000 0.761 98 E HN 0.619 nan 8.360 nan 0.000 0.507 99 W N -1.706 119.589 121.300 -0.008 0.000 3.330 99 W HA 0.483 5.143 4.660 -0.000 0.000 0.348 99 W C 0.730 177.245 176.519 -0.005 0.000 1.205 99 W CA 0.246 57.588 57.345 -0.006 0.000 1.841 99 W CB -0.455 29.002 29.460 -0.005 0.000 1.084 99 W HN 0.162 nan 8.180 nan 0.000 0.665 100 G N 0.942 109.614 108.800 -0.214 0.000 2.157 100 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.248 100 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.248 100 G C 0.366 175.090 174.900 -0.293 0.000 0.979 100 G CA -0.090 44.903 45.100 -0.178 0.000 0.650 100 G HN 0.687 nan 8.290 nan 0.000 0.529 101 G N -0.962 107.367 108.800 -0.786 0.000 2.441 101 G HA2 0.629 4.589 3.960 -0.000 0.000 0.334 101 G HA3 0.629 4.589 3.960 -0.000 0.000 0.334 101 G C -0.354 174.106 174.900 -0.735 0.000 1.161 101 G CA 0.248 44.901 45.100 -0.746 0.000 0.935 101 G HN 0.516 nan 8.290 nan 0.000 0.488 102 T N 2.327 116.685 114.554 -0.326 0.000 2.753 102 T HA 0.497 4.847 4.350 -0.000 0.000 0.297 102 T C 0.011 174.642 174.700 -0.114 0.000 0.981 102 T CA -0.150 61.817 62.100 -0.222 0.000 0.956 102 T CB 0.646 69.439 68.868 -0.125 0.000 0.936 102 T HN 0.528 nan 8.240 nan 0.000 0.463 103 M N 3.219 122.756 119.600 -0.105 0.000 2.393 103 M HA 0.777 5.256 4.480 -0.000 0.000 0.299 103 M C -1.654 174.649 176.300 0.006 0.000 1.103 103 M CA -0.875 54.440 55.300 0.024 0.000 0.910 103 M CB 1.810 34.516 32.600 0.178 0.000 1.659 103 M HN 0.598 nan 8.290 nan 0.000 0.445 104 A N 3.140 125.980 122.820 0.033 0.000 2.320 104 A HA 0.935 5.255 4.320 -0.000 0.000 0.334 104 A C -0.806 176.860 177.584 0.137 0.000 1.147 104 A CA -0.569 51.497 52.037 0.048 0.000 0.820 104 A CB 1.199 20.188 19.000 -0.020 0.000 1.218 104 A HN 1.057 nan 8.150 nan 0.000 0.482 105 A N 0.860 123.791 122.820 0.185 0.000 2.318 105 A HA 0.656 4.976 4.320 -0.000 0.000 0.324 105 A C -0.959 176.775 177.584 0.251 0.000 1.170 105 A CA -0.396 51.753 52.037 0.187 0.000 0.810 105 A CB 0.695 19.770 19.000 0.126 0.000 1.198 105 A HN 1.601 nan 8.150 nan 0.000 0.484 106 L N 3.287 124.653 121.223 0.238 0.000 2.381 106 L HA 0.728 5.068 4.340 -0.000 0.000 0.274 106 L C -1.319 175.684 176.870 0.221 0.000 0.988 106 L CA -0.335 54.665 54.840 0.267 0.000 0.824 106 L CB 2.075 44.337 42.059 0.339 0.000 1.263 106 L HN 0.367 nan 8.230 nan 0.000 0.410 107 V N 5.262 125.292 119.914 0.194 0.000 2.376 107 V HA 0.365 4.485 4.120 -0.000 0.000 0.287 107 V C -0.286 175.854 176.094 0.076 0.000 1.015 107 V CA -0.741 61.639 62.300 0.133 0.000 0.834 107 V CB 1.150 33.042 31.823 0.116 0.000 1.001 107 V HN 0.912 nan 8.190 nan 0.000 0.428 108 D N 7.402 127.821 120.400 0.031 0.000 2.346 108 D HA 0.133 4.772 4.640 -0.000 0.000 0.249 108 D C -1.477 174.627 176.300 -0.328 0.000 1.308 108 D CA -1.421 52.433 54.000 -0.244 0.000 0.987 108 D CB 0.301 41.113 40.800 0.021 0.000 1.114 108 D HN 0.317 nan 8.370 nan 0.000 0.529 109 P HA -0.059 nan 4.420 nan 0.000 0.226 109 P C 0.043 177.214 177.300 -0.216 0.000 1.153 109 P CA 0.942 63.906 63.100 -0.228 0.000 0.777 109 P CB 0.180 31.706 31.700 -0.291 0.000 0.794 110 D N -0.653 119.589 120.400 -0.264 0.000 2.388 110 D HA 0.173 4.813 4.640 -0.000 0.000 0.221 110 D C 1.386 177.458 176.300 -0.381 0.000 1.133 110 D CA 0.253 54.069 54.000 -0.306 0.000 0.831 110 D CB -0.153 40.526 40.800 -0.202 0.000 0.962 110 D HN 0.133 nan 8.370 nan 0.000 0.502 111 G N 1.349 109.849 108.800 -0.499 0.000 2.168 111 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.263 111 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.263 111 G C 0.653 175.481 174.900 -0.120 0.000 0.977 111 G CA 0.544 45.408 45.100 -0.392 0.000 0.659 111 G HN 0.309 nan 8.290 nan 0.000 0.533 112 T N 0.539 115.066 114.554 -0.046 0.000 2.919 112 T HA 0.434 4.784 4.350 -0.000 0.000 0.302 112 T C 0.217 174.972 174.700 0.091 0.000 1.031 112 T CA 0.076 62.218 62.100 0.070 0.000 1.127 112 T CB 1.829 70.761 68.868 0.107 0.000 0.952 112 T HN 0.584 nan 8.240 nan 0.000 0.540 113 L N 4.639 125.925 121.223 0.104 0.000 2.262 113 L HA 0.479 4.818 4.340 -0.000 0.000 0.288 113 L C -1.238 175.707 176.870 0.125 0.000 1.035 113 L CA -0.454 54.447 54.840 0.101 0.000 0.820 113 L CB 0.154 42.249 42.059 0.060 0.000 1.204 113 L HN 0.444 nan 8.230 nan 0.000 0.424 114 L N 5.851 127.169 121.223 0.159 0.000 2.255 114 L HA 0.468 4.807 4.340 -0.000 0.000 0.289 114 L C 0.382 177.336 176.870 0.140 0.000 1.046 114 L CA 0.034 54.971 54.840 0.161 0.000 0.816 114 L CB 0.919 43.117 42.059 0.232 0.000 1.197 114 L HN 0.473 nan 8.230 nan 0.000 0.427 115 R N 4.548 125.110 120.500 0.103 0.000 2.220 115 R HA 0.398 4.738 4.340 -0.000 0.000 0.340 115 R C -0.941 175.411 176.300 0.086 0.000 1.076 115 R CA -0.355 55.805 56.100 0.101 0.000 0.920 115 R CB 0.302 30.654 30.300 0.088 0.000 1.062 115 R HN 0.524 nan 8.270 nan 0.000 0.469 116 L N 5.946 127.228 121.223 0.098 0.000 2.278 116 L HA 0.448 4.788 4.340 -0.000 0.000 0.287 116 L C 0.031 176.946 176.870 0.075 0.000 1.072 116 L CA -0.193 54.679 54.840 0.053 0.000 0.819 116 L CB 0.415 42.539 42.059 0.108 0.000 1.176 116 L HN 0.449 nan 8.230 nan 0.000 0.435 117 I N 2.360 122.967 120.570 0.061 0.000 2.689 117 I HA 0.258 4.428 4.170 -0.000 0.000 0.299 117 I C -0.278 175.881 176.117 0.070 0.000 1.059 117 I CA -0.920 60.444 61.300 0.107 0.000 1.055 117 I CB 2.313 40.424 38.000 0.185 0.000 1.243 117 I HN 0.477 nan 8.210 nan 0.000 0.425 118 Q N 4.801 124.643 119.800 0.070 0.000 2.307 118 Q HA 0.210 4.550 4.340 -0.000 0.000 0.259 118 Q C -0.631 175.405 176.000 0.061 0.000 0.998 118 Q CA -0.004 55.829 55.803 0.051 0.000 0.923 118 Q CB 0.316 29.072 28.738 0.030 0.000 1.196 118 Q HN 0.376 nan 8.270 nan 0.000 0.416 119 N N 3.032 121.760 118.700 0.047 0.000 2.441 119 N HA -0.005 4.735 4.740 -0.000 0.000 0.251 119 N C -0.302 175.234 175.510 0.044 0.000 1.242 119 N CA 0.153 53.230 53.050 0.045 0.000 0.898 119 N CB 0.601 39.106 38.487 0.030 0.000 1.100 119 N HN 0.703 nan 8.380 nan 0.000 0.443 120 E N 0.000 120.228 120.200 0.047 0.000 2.725 120 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 120 E CA 0.000 56.425 56.400 0.041 0.000 0.976 120 E CB 0.000 29.731 29.700 0.052 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440