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 1njk_1_D DATA FIRST_RESID 0 DATA SEQUENCE HXQTQIKVRG YHLDVYQHVN NARYLEFLEE ARWDGLENSD SFQWXTAHNI DATA SEQUENCE AFVVVNININ YRRPAVLSDL LTITSQLQQL NGKSGILSQV ITLEPEGQVV DATA SEQUENCE ADALITFVCI DLKTQKALAL EGELREKLEQ XVK 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.316 175.328 -0.020 0.000 0.993 0 H CA 0.000 56.038 56.048 -0.016 0.000 1.023 0 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 3 T N 2.892 117.437 114.554 -0.015 0.000 2.933 3 T HA 0.450 4.800 4.350 0.000 0.000 0.305 3 T C -1.414 173.260 174.700 -0.043 0.000 1.092 3 T CA -0.619 61.468 62.100 -0.021 0.000 1.008 3 T CB 1.814 70.677 68.868 -0.009 0.000 1.102 3 T HN 0.478 nan 8.240 nan 0.000 0.469 4 Q N 1.852 121.619 119.800 -0.055 0.000 2.337 4 Q HA 0.701 5.041 4.340 0.000 0.000 0.266 4 Q C -1.009 174.915 176.000 -0.126 0.000 1.023 4 Q CA -0.753 55.000 55.803 -0.083 0.000 0.829 4 Q CB 2.580 31.281 28.738 -0.061 0.000 1.306 4 Q HN 0.541 nan 8.270 nan 0.000 0.449 5 I N 1.914 122.360 120.570 -0.207 0.000 2.533 5 I HA 0.306 4.476 4.170 0.000 0.000 0.290 5 I C -0.757 175.183 176.117 -0.295 0.000 1.056 5 I CA -0.948 60.163 61.300 -0.314 0.000 1.057 5 I CB 2.127 39.739 38.000 -0.647 0.000 1.240 5 I HN 0.309 nan 8.210 nan 0.000 0.423 6 K N 5.328 125.617 120.400 -0.186 0.000 2.227 6 K HA 0.422 4.742 4.320 0.000 0.000 0.280 6 K C -1.005 175.547 176.600 -0.081 0.000 1.041 6 K CA -0.328 55.893 56.287 -0.109 0.000 0.905 6 K CB 1.184 33.659 32.500 -0.042 0.000 1.068 6 K HN 0.349 nan 8.250 nan 0.000 0.470 7 V N 6.655 126.532 119.914 -0.062 0.000 2.470 7 V HA 0.262 4.382 4.120 0.000 0.000 0.276 7 V C 0.469 176.609 176.094 0.077 0.000 1.040 7 V CA -0.307 62.033 62.300 0.067 0.000 1.008 7 V CB 0.433 32.274 31.823 0.030 0.000 0.990 7 V HN 0.692 nan 8.190 nan 0.000 0.477 8 R N 3.475 124.012 120.500 0.062 0.000 2.875 8 R HA 0.486 4.826 4.340 0.000 0.000 0.251 8 R C 1.536 177.657 176.300 -0.298 0.000 1.123 8 R CA -0.281 55.654 56.100 -0.275 0.000 1.064 8 R CB 0.581 30.505 30.300 -0.627 0.000 1.205 8 R HN 0.679 nan 8.270 nan 0.000 0.503 9 G N 0.453 109.152 108.800 -0.169 0.000 2.450 9 G HA2 -0.296 3.664 3.960 0.000 0.000 0.220 9 G HA3 -0.296 3.664 3.960 0.000 0.000 0.220 9 G C 1.070 175.935 174.900 -0.058 0.000 1.130 9 G CA 1.100 46.162 45.100 -0.063 0.000 0.760 9 G HN 0.709 nan 8.290 nan 0.000 0.557 10 Y N -1.217 119.009 120.300 -0.123 0.000 2.583 10 Y HA 0.266 4.816 4.550 0.000 0.000 0.293 10 Y C 2.086 177.954 175.900 -0.054 0.000 1.157 10 Y CA 0.647 58.682 58.100 -0.109 0.000 1.315 10 Y CB -0.662 37.712 38.460 -0.143 0.000 1.021 10 Y HN 0.386 nan 8.280 nan 0.000 0.536 11 H N 0.351 119.262 119.070 -0.265 0.000 2.544 11 H HA 0.274 4.830 4.556 0.000 0.000 0.269 11 H C 0.217 175.497 175.328 -0.080 0.000 0.970 11 H CA -0.124 55.822 56.048 -0.170 0.000 1.219 11 H CB 0.259 29.920 29.762 -0.169 0.000 1.421 11 H HN 0.207 nan 8.280 nan 0.000 0.555 12 L N 1.816 123.082 121.223 0.071 0.000 2.399 12 L HA 0.187 4.527 4.340 0.000 0.000 0.266 12 L C 0.130 177.039 176.870 0.065 0.000 1.114 12 L CA -0.852 54.032 54.840 0.073 0.000 0.804 12 L CB 0.896 42.995 42.059 0.067 0.000 1.146 12 L HN 0.286 nan 8.230 nan 0.000 0.451 13 D N 0.293 120.740 120.400 0.079 0.000 2.624 13 D HA 0.079 4.719 4.640 0.000 0.000 0.257 13 D C 0.779 177.088 176.300 0.016 0.000 1.167 13 D CA -0.718 53.320 54.000 0.064 0.000 1.086 13 D CB 0.523 41.387 40.800 0.107 0.000 1.210 13 D HN 0.140 nan 8.370 nan 0.000 0.631 14 V N -0.811 119.070 119.914 -0.054 0.000 2.660 14 V HA -0.244 3.876 4.120 0.000 0.000 0.257 14 V C 0.901 176.785 176.094 -0.351 0.000 1.088 14 V CA 1.588 63.750 62.300 -0.231 0.000 1.106 14 V CB -0.941 30.663 31.823 -0.366 0.000 0.686 14 V HN 0.509 nan 8.190 nan 0.000 0.481 15 Y N -0.054 120.175 120.300 -0.119 0.000 2.466 15 Y HA 0.305 4.855 4.550 0.000 0.000 0.272 15 Y C 1.504 177.168 175.900 -0.394 0.000 1.169 15 Y CA 0.126 58.073 58.100 -0.255 0.000 1.285 15 Y CB -0.198 38.088 38.460 -0.291 0.000 1.078 15 Y HN 0.366 nan 8.280 nan 0.000 0.523 16 Q N -0.651 119.107 119.800 -0.070 0.000 2.481 16 Q HA -0.255 4.085 4.340 0.000 0.000 0.258 16 Q C -0.814 175.269 176.000 0.138 0.000 0.961 16 Q CA 0.903 56.701 55.803 -0.009 0.000 1.121 16 Q CB -2.248 26.476 28.738 -0.024 0.000 1.503 16 Q HN 0.698 nan 8.270 nan 0.000 0.544 17 H N -1.578 117.566 119.070 0.124 0.000 2.679 17 H HA 0.506 5.062 4.556 0.001 0.000 0.367 17 H C -0.024 175.357 175.328 0.089 0.000 1.162 17 H CA -1.438 54.677 56.048 0.112 0.000 1.181 17 H CB 1.593 31.428 29.762 0.122 0.000 1.693 17 H HN -0.088 nan 8.280 nan 0.000 0.538 18 V N 2.184 122.204 119.914 0.177 0.000 2.694 18 V HA -0.155 3.965 4.120 0.000 0.000 0.306 18 V C 0.599 176.721 176.094 0.047 0.000 1.054 18 V CA 0.269 62.555 62.300 -0.023 0.000 1.161 18 V CB 0.049 31.635 31.823 -0.395 0.000 0.916 18 V HN 0.677 nan 8.190 nan 0.000 0.490 19 N N 4.979 123.677 118.700 -0.003 0.000 2.492 19 N HA 0.021 4.762 4.740 0.000 0.000 0.260 19 N C 1.194 176.759 175.510 0.091 0.000 1.215 19 N CA 0.055 53.131 53.050 0.043 0.000 0.923 19 N CB 0.469 38.969 38.487 0.022 0.000 1.092 19 N HN 0.581 nan 8.380 nan 0.000 0.448 20 N N 2.372 121.094 118.700 0.035 0.000 2.091 20 N HA -0.233 4.508 4.740 0.000 0.000 0.193 20 N C 1.201 176.838 175.510 0.211 0.000 1.021 20 N CA 1.724 54.763 53.050 -0.018 0.000 0.862 20 N CB -0.631 37.648 38.487 -0.347 0.000 1.018 20 N HN 0.705 nan 8.380 nan 0.000 0.429 21 A N 1.057 123.931 122.820 0.091 0.000 1.930 21 A HA -0.105 4.215 4.320 0.000 0.000 0.217 21 A C 2.282 179.873 177.584 0.013 0.000 1.175 21 A CA 1.362 53.444 52.037 0.076 0.000 0.627 21 A CB -0.403 18.621 19.000 0.041 0.000 0.815 21 A HN 0.160 nan 8.150 nan 0.000 0.443 22 R N -0.973 119.467 120.500 -0.099 0.000 2.127 22 R HA -0.150 4.191 4.340 0.000 0.000 0.238 22 R C 1.617 177.512 176.300 -0.675 0.000 1.134 22 R CA 1.746 57.612 56.100 -0.391 0.000 0.975 22 R CB -0.973 29.025 30.300 -0.504 0.000 0.865 22 R HN 0.627 nan 8.270 nan 0.000 0.447 23 Y N -0.464 119.601 120.300 -0.390 0.000 2.256 23 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 23 Y C 1.790 177.634 175.900 -0.094 0.000 1.155 23 Y CA 1.045 59.006 58.100 -0.232 0.000 1.203 23 Y CB -0.206 38.307 38.460 0.090 0.000 0.980 23 Y HN 0.025 nan 8.280 nan 0.000 0.530 24 L N -0.045 121.243 121.223 0.108 0.000 2.201 24 L HA -0.161 4.179 4.340 0.000 0.000 0.212 24 L C 2.086 179.004 176.870 0.080 0.000 1.105 24 L CA 1.552 56.449 54.840 0.095 0.000 0.775 24 L CB -0.607 41.507 42.059 0.091 0.000 0.913 24 L HN 0.244 nan 8.230 nan 0.000 0.440 25 E N -1.330 118.874 120.200 0.007 0.000 2.072 25 E HA -0.167 4.183 4.350 0.000 0.000 0.190 25 E C 2.163 178.888 176.600 0.209 0.000 0.982 25 E CA 0.793 57.239 56.400 0.076 0.000 0.803 25 E CB -0.110 29.600 29.700 0.018 0.000 0.755 25 E HN 0.308 nan 8.360 nan 0.000 0.453 26 F N 1.156 121.129 119.950 0.040 0.000 2.126 26 F HA -0.167 4.360 4.527 0.000 0.000 0.299 26 F C 2.229 178.059 175.800 0.050 0.000 1.096 26 F CA 0.897 58.905 58.000 0.013 0.000 1.255 26 F CB -0.952 38.030 39.000 -0.030 0.000 0.997 26 F HN 0.011 nan 8.300 nan 0.000 0.479 27 L N -0.449 120.932 121.223 0.263 0.000 2.056 27 L HA -0.198 4.142 4.340 0.000 0.000 0.207 27 L C 2.438 179.377 176.870 0.114 0.000 1.078 27 L CA 1.620 56.550 54.840 0.150 0.000 0.749 27 L CB -0.697 41.424 42.059 0.103 0.000 0.901 27 L HN 0.174 nan 8.230 nan 0.000 0.433 28 E N 0.393 120.681 120.200 0.145 0.000 2.106 28 E HA -0.288 4.062 4.350 0.000 0.000 0.192 28 E C 2.015 178.783 176.600 0.280 0.000 0.984 28 E CA 1.269 57.762 56.400 0.156 0.000 0.806 28 E CB 0.172 30.011 29.700 0.232 0.000 0.750 28 E HN 0.331 nan 8.360 nan 0.000 0.458 29 E N 0.694 121.073 120.200 0.298 0.000 2.058 29 E HA -0.192 4.158 4.350 0.000 0.000 0.194 29 E C 1.741 178.462 176.600 0.201 0.000 0.997 29 E CA 1.722 58.294 56.400 0.287 0.000 0.801 29 E CB -0.398 29.428 29.700 0.210 0.000 0.746 29 E HN 0.320 nan 8.360 nan 0.000 0.450 30 A N 0.645 123.541 122.820 0.126 0.000 1.933 30 A HA -0.168 4.152 4.320 0.000 0.000 0.218 30 A C 2.217 179.815 177.584 0.023 0.000 1.175 30 A CA 1.613 53.686 52.037 0.060 0.000 0.628 30 A CB -0.444 18.579 19.000 0.039 0.000 0.814 30 A HN 0.225 nan 8.150 nan 0.000 0.444 31 R N -1.922 118.570 120.500 -0.012 0.000 2.073 31 R HA -0.152 4.188 4.340 0.000 0.000 0.229 31 R C 2.043 178.256 176.300 -0.145 0.000 1.120 31 R CA 1.442 57.457 56.100 -0.142 0.000 0.967 31 R CB -0.362 29.779 30.300 -0.265 0.000 0.862 31 R HN 0.743 nan 8.270 nan 0.000 0.436 32 W N 1.417 122.683 121.300 -0.057 0.000 2.355 32 W HA -0.191 4.469 4.660 -0.000 0.000 0.309 32 W C 2.113 178.559 176.519 -0.122 0.000 1.206 32 W CA 0.975 58.271 57.345 -0.081 0.000 1.284 32 W CB -0.456 28.984 29.460 -0.034 0.000 1.145 32 W HN 0.121 nan 8.180 nan 0.000 0.502 33 D N -0.550 119.947 120.400 0.163 0.000 2.123 33 D HA -0.150 4.490 4.640 0.000 0.000 0.196 33 D C 2.369 178.666 176.300 -0.004 0.000 0.992 33 D CA 1.974 56.011 54.000 0.062 0.000 0.833 33 D CB -0.775 40.055 40.800 0.050 0.000 0.954 33 D HN 0.115 nan 8.370 nan 0.000 0.455 34 G N -0.526 108.257 108.800 -0.028 0.000 2.408 34 G HA2 -0.034 3.927 3.960 0.000 0.000 0.215 34 G HA3 -0.034 3.927 3.960 0.000 0.000 0.215 34 G C 0.745 175.587 174.900 -0.097 0.000 1.156 34 G CA 0.019 45.086 45.100 -0.056 0.000 0.793 34 G HN 0.251 nan 8.290 nan 0.000 0.535 35 L N 1.825 122.949 121.223 -0.165 0.000 2.828 35 L HA 0.354 4.694 4.340 0.000 0.000 0.233 35 L C 0.950 177.402 176.870 -0.697 0.000 1.250 35 L CA 0.113 54.795 54.840 -0.264 0.000 1.125 35 L CB -0.247 41.751 42.059 -0.102 0.000 1.432 35 L HN 0.631 nan 8.230 nan 0.000 0.444 36 E N -1.546 118.404 120.200 -0.417 0.000 2.502 36 E HA 0.073 4.423 4.350 0.000 0.000 0.206 36 E C 0.631 177.119 176.600 -0.186 0.000 0.821 36 E CA -0.083 56.075 56.400 -0.403 0.000 1.354 36 E CB 0.375 29.976 29.700 -0.164 0.000 1.336 36 E HN 0.407 nan 8.360 nan 0.000 0.675 37 N N 1.544 120.185 118.700 -0.098 0.000 2.282 37 N HA 0.047 4.787 4.740 0.000 0.000 0.185 37 N C 0.394 175.909 175.510 0.008 0.000 1.099 37 N CA 0.281 53.317 53.050 -0.024 0.000 0.878 37 N CB 0.708 39.185 38.487 -0.016 0.000 0.993 37 N HN 0.140 nan 8.380 nan 0.000 0.481 38 S N 0.597 116.298 115.700 0.003 0.000 2.592 38 S HA -0.008 4.462 4.470 0.000 0.000 0.256 38 S C 0.599 175.255 174.600 0.092 0.000 1.369 38 S CA -0.113 58.113 58.200 0.043 0.000 0.984 38 S CB 0.836 64.074 63.200 0.064 0.000 0.919 38 S HN 0.046 nan 8.310 nan 0.000 0.576 39 D N 0.505 120.943 120.400 0.063 0.000 2.202 39 D HA -0.017 4.623 4.640 0.000 0.000 0.214 39 D C 2.138 178.489 176.300 0.084 0.000 0.967 39 D CA 1.230 55.262 54.000 0.054 0.000 0.871 39 D CB -0.784 39.992 40.800 -0.040 0.000 1.020 39 D HN 0.568 nan 8.370 nan 0.000 0.474 40 S N 0.257 115.975 115.700 0.030 0.000 2.400 40 S HA -0.188 4.282 4.470 0.000 0.000 0.232 40 S C 1.848 176.546 174.600 0.164 0.000 1.025 40 S CA 0.657 58.880 58.200 0.039 0.000 0.993 40 S CB -0.519 62.681 63.200 -0.001 0.000 0.808 40 S HN 0.190 nan 8.310 nan 0.000 0.478 41 F N 2.195 122.195 119.950 0.084 0.000 2.202 41 F HA -0.112 4.415 4.527 0.000 0.000 0.301 41 F C 2.414 178.282 175.800 0.113 0.000 1.082 41 F CA 1.671 59.736 58.000 0.108 0.000 1.313 41 F CB -0.261 38.808 39.000 0.115 0.000 1.024 41 F HN 0.251 nan 8.300 nan 0.000 0.495 42 Q N -0.713 119.298 119.800 0.351 0.000 2.123 42 Q HA -0.131 4.209 4.340 0.000 0.000 0.199 42 Q C 0.683 176.821 176.000 0.229 0.000 0.966 42 Q CA 0.823 56.798 55.803 0.287 0.000 0.845 42 Q CB -0.833 28.083 28.738 0.298 0.000 0.907 42 Q HN 0.396 nan 8.270 nan 0.000 0.439 46 A N 1.256 124.076 122.820 -0.000 0.000 1.978 46 A HA -0.130 4.190 4.320 0.000 0.000 0.220 46 A C 1.510 179.050 177.584 -0.074 0.000 1.170 46 A CA 1.876 53.893 52.037 -0.033 0.000 0.636 46 A CB -0.719 18.243 19.000 -0.063 0.000 0.810 46 A HN 0.630 nan 8.150 nan 0.000 0.448 47 H N -1.677 117.275 119.070 -0.198 0.000 2.517 47 H HA 0.196 4.752 4.556 0.000 0.000 0.282 47 H C 0.660 175.911 175.328 -0.128 0.000 1.023 47 H CA 0.148 56.091 56.048 -0.174 0.000 1.169 47 H CB -0.305 29.363 29.762 -0.157 0.000 1.454 47 H HN 0.612 nan 8.280 nan 0.000 0.556 48 N N 0.249 118.936 118.700 -0.022 0.000 2.725 48 N HA -0.182 4.559 4.740 0.000 0.000 0.249 48 N C -1.020 174.456 175.510 -0.056 0.000 1.103 48 N CA 0.403 53.427 53.050 -0.045 0.000 0.707 48 N CB -1.306 37.154 38.487 -0.046 0.000 1.043 48 N HN 0.407 nan 8.380 nan 0.000 0.553 49 I N -0.390 120.127 120.570 -0.088 0.000 2.607 49 I HA 0.709 4.879 4.170 0.000 0.000 0.305 49 I C 0.571 176.553 176.117 -0.226 0.000 0.995 49 I CA -0.705 60.509 61.300 -0.143 0.000 1.148 49 I CB 1.901 39.797 38.000 -0.174 0.000 1.323 49 I HN 0.202 nan 8.210 nan 0.000 0.461 50 A N 4.092 126.780 122.820 -0.220 0.000 2.515 50 A HA 0.739 5.060 4.320 0.000 0.000 0.298 50 A C -1.264 176.202 177.584 -0.197 0.000 1.059 50 A CA -0.427 51.478 52.037 -0.220 0.000 0.698 50 A CB 0.959 19.912 19.000 -0.079 0.000 1.289 50 A HN 0.429 nan 8.150 nan 0.000 0.404 51 F N 1.122 121.017 119.950 -0.091 0.000 2.427 51 F HA 0.493 5.020 4.527 0.000 0.000 0.352 51 F C 0.275 176.066 175.800 -0.016 0.000 1.100 51 F CA -0.075 57.885 58.000 -0.067 0.000 1.191 51 F CB 1.608 40.502 39.000 -0.176 0.000 1.128 51 F HN 0.218 nan 8.300 nan 0.000 0.533 52 V N 4.860 124.938 119.914 0.274 0.000 2.525 52 V HA 0.302 4.422 4.120 0.000 0.000 0.299 52 V C -0.521 175.690 176.094 0.195 0.000 1.034 52 V CA -0.978 61.428 62.300 0.176 0.000 0.863 52 V CB 1.834 33.731 31.823 0.123 0.000 0.999 52 V HN 0.420 nan 8.190 nan 0.000 0.423 53 V N 6.011 126.009 119.914 0.140 0.000 2.508 53 V HA 0.141 4.262 4.120 0.000 0.000 0.281 53 V C 1.043 177.196 176.094 0.099 0.000 1.041 53 V CA 0.569 62.947 62.300 0.131 0.000 1.016 53 V CB 1.515 33.386 31.823 0.080 0.000 0.984 53 V HN 0.847 nan 8.190 nan 0.000 0.478 54 V N 1.208 121.175 119.914 0.087 0.000 3.570 54 V HA 0.433 4.554 4.120 0.000 0.000 0.257 54 V C 0.562 176.678 176.094 0.037 0.000 1.272 54 V CA 0.297 62.629 62.300 0.053 0.000 1.079 54 V CB 0.110 31.955 31.823 0.037 0.000 0.829 54 V HN 0.812 nan 8.190 nan 0.000 0.454 55 N N -0.007 118.716 118.700 0.038 0.000 2.371 55 N HA 0.483 5.224 4.740 0.000 0.000 0.280 55 N C -2.046 173.480 175.510 0.027 0.000 1.084 55 N CA -0.389 52.675 53.050 0.025 0.000 0.892 55 N CB 2.853 41.344 38.487 0.008 0.000 1.653 55 N HN 0.253 nan 8.380 nan 0.000 0.480 56 I N 2.334 122.916 120.570 0.020 0.000 2.447 56 I HA 0.293 4.463 4.170 0.000 0.000 0.287 56 I C -0.549 175.564 176.117 -0.006 0.000 1.023 56 I CA -0.682 60.625 61.300 0.011 0.000 1.083 56 I CB 1.870 39.882 38.000 0.020 0.000 1.245 56 I HN 0.495 nan 8.210 nan 0.000 0.434 57 N N 7.433 126.117 118.700 -0.027 0.000 2.569 57 N HA 0.521 5.261 4.740 0.000 0.000 0.254 57 N C -1.384 174.069 175.510 -0.094 0.000 1.004 57 N CA -0.446 52.577 53.050 -0.044 0.000 0.904 57 N CB 1.295 39.760 38.487 -0.035 0.000 1.165 57 N HN 0.557 nan 8.380 nan 0.000 0.513 58 I N 2.563 123.046 120.570 -0.145 0.000 2.433 58 I HA 0.419 4.589 4.170 0.000 0.000 0.292 58 I C -1.135 174.732 176.117 -0.417 0.000 1.001 58 I CA -0.831 60.282 61.300 -0.312 0.000 1.119 58 I CB 1.063 38.799 38.000 -0.440 0.000 1.289 58 I HN 0.481 nan 8.210 nan 0.000 0.438 59 N N 6.992 125.449 118.700 -0.406 0.000 2.419 59 N HA 0.257 4.997 4.740 0.000 0.000 0.277 59 N C -1.678 173.552 175.510 -0.466 0.000 1.006 59 N CA -0.203 52.658 53.050 -0.315 0.000 0.923 59 N CB 1.265 39.649 38.487 -0.171 0.000 1.140 59 N HN 0.463 nan 8.380 nan 0.000 0.488 60 Y N 1.744 121.937 120.300 -0.177 0.000 2.434 60 Y HA 0.300 4.850 4.550 0.001 0.000 0.341 60 Y C 1.545 177.353 175.900 -0.153 0.000 0.965 60 Y CA -0.493 57.461 58.100 -0.244 0.000 1.205 60 Y CB 1.117 39.427 38.460 -0.251 0.000 1.121 60 Y HN 0.358 nan 8.280 nan 0.000 0.507 61 R N 1.360 121.840 120.500 -0.035 0.000 2.064 61 R HA 0.212 4.552 4.340 0.000 0.000 0.210 61 R C 0.437 176.727 176.300 -0.017 0.000 1.221 61 R CA -0.098 55.987 56.100 -0.025 0.000 1.055 61 R CB 0.356 30.631 30.300 -0.042 0.000 0.946 61 R HN 0.336 nan 8.270 nan 0.000 0.459 62 R N 2.949 123.440 120.500 -0.015 0.000 2.310 62 R HA 0.294 4.634 4.340 0.000 0.000 0.324 62 R C -2.569 173.726 176.300 -0.009 0.000 0.955 62 R CA -2.110 53.978 56.100 -0.021 0.000 0.830 62 R CB 1.407 31.700 30.300 -0.012 0.000 1.154 62 R HN -0.022 nan 8.270 nan 0.000 0.458 63 P HA 0.050 nan 4.420 nan 0.000 0.267 63 P C -0.848 176.426 177.300 -0.044 0.000 1.205 63 P CA -0.087 62.947 63.100 -0.111 0.000 0.765 63 P CB 1.199 32.542 31.700 -0.595 0.000 0.828 64 A N 3.807 126.716 122.820 0.147 0.000 2.401 64 A HA 0.500 4.821 4.320 0.000 0.000 0.259 64 A C 0.515 178.148 177.584 0.083 0.000 1.103 64 A CA -0.331 51.774 52.037 0.114 0.000 0.789 64 A CB 0.116 19.206 19.000 0.150 0.000 1.035 64 A HN 0.497 nan 8.150 nan 0.000 0.491 65 V N 1.006 120.961 119.914 0.068 0.000 3.158 65 V HA 0.735 4.855 4.120 0.000 0.000 0.315 65 V C 0.162 176.299 176.094 0.071 0.000 1.148 65 V CA -1.292 61.069 62.300 0.101 0.000 1.042 65 V CB 1.092 32.977 31.823 0.104 0.000 1.101 65 V HN 0.948 nan 8.190 nan 0.000 0.448 66 L N 2.442 123.708 121.223 0.070 0.000 2.615 66 L HA 0.262 4.602 4.340 0.000 0.000 0.284 66 L C 1.117 178.004 176.870 0.027 0.000 1.237 66 L CA 2.106 56.971 54.840 0.042 0.000 0.905 66 L CB -0.004 42.076 42.059 0.035 0.000 1.149 66 L HN 1.184 nan 8.230 nan 0.000 0.499 67 S N 0.529 116.238 115.700 0.015 0.000 2.857 67 S HA -0.185 4.285 4.470 0.000 0.000 0.268 67 S C 0.181 174.779 174.600 -0.003 0.000 1.297 67 S CA 1.004 59.207 58.200 0.004 0.000 1.280 67 S CB -1.592 61.612 63.200 0.008 0.000 1.562 67 S HN 0.893 nan 8.310 nan 0.000 0.661 68 D N 1.157 121.557 120.400 -0.001 0.000 2.455 68 D HA 0.343 4.983 4.640 0.000 0.000 0.241 68 D C -0.090 176.186 176.300 -0.039 0.000 1.138 68 D CA 0.036 54.029 54.000 -0.011 0.000 0.877 68 D CB 0.505 41.306 40.800 0.000 0.000 1.187 68 D HN 0.272 nan 8.370 nan 0.000 0.451 69 L N 4.327 125.526 121.223 -0.040 0.000 2.262 69 L HA 0.304 4.644 4.340 0.000 0.000 0.288 69 L C -0.961 175.868 176.870 -0.068 0.000 1.035 69 L CA -0.353 54.450 54.840 -0.061 0.000 0.820 69 L CB 0.461 42.493 42.059 -0.044 0.000 1.204 69 L HN 0.238 nan 8.230 nan 0.000 0.424 70 L N 4.498 125.653 121.223 -0.113 0.000 2.312 70 L HA 0.487 4.827 4.340 0.000 0.000 0.281 70 L C 0.219 177.036 176.870 -0.089 0.000 1.070 70 L CA -0.371 54.410 54.840 -0.098 0.000 0.805 70 L CB 1.214 43.182 42.059 -0.152 0.000 1.174 70 L HN 0.528 nan 8.230 nan 0.000 0.434 71 T N 4.160 118.685 114.554 -0.049 0.000 2.770 71 T HA 0.569 4.919 4.350 0.000 0.000 0.283 71 T C -0.112 174.573 174.700 -0.025 0.000 0.988 71 T CA -0.255 61.821 62.100 -0.040 0.000 0.957 71 T CB 0.918 69.769 68.868 -0.029 0.000 0.930 71 T HN 0.281 nan 8.240 nan 0.000 0.443 72 I N 3.346 123.902 120.570 -0.024 0.000 2.355 72 I HA 0.310 4.480 4.170 0.000 0.000 0.288 72 I C 0.107 176.220 176.117 -0.008 0.000 0.999 72 I CA -0.603 60.694 61.300 -0.004 0.000 1.163 72 I CB 1.514 39.519 38.000 0.009 0.000 1.316 72 I HN 0.485 nan 8.210 nan 0.000 0.454 73 T N 4.374 118.922 114.554 -0.010 0.000 2.770 73 T HA 0.422 4.772 4.350 0.000 0.000 0.283 73 T C -0.172 174.521 174.700 -0.012 0.000 0.988 73 T CA -0.552 61.539 62.100 -0.015 0.000 0.957 73 T CB 1.247 70.099 68.868 -0.028 0.000 0.930 73 T HN 0.471 nan 8.240 nan 0.000 0.443 74 S N 3.490 119.189 115.700 -0.002 0.000 2.503 74 S HA 0.698 5.168 4.470 0.000 0.000 0.301 74 S C -0.697 173.930 174.600 0.046 0.000 1.087 74 S CA -1.081 57.124 58.200 0.008 0.000 1.042 74 S CB 1.609 64.805 63.200 -0.006 0.000 1.043 74 S HN 0.814 nan 8.310 nan 0.000 0.489 75 Q N 0.927 120.765 119.800 0.063 0.000 2.353 75 Q HA 0.558 4.898 4.340 0.000 0.000 0.275 75 Q C -1.666 174.417 176.000 0.138 0.000 1.029 75 Q CA -1.084 54.823 55.803 0.173 0.000 0.848 75 Q CB 1.132 29.924 28.738 0.090 0.000 1.390 75 Q HN 0.456 nan 8.270 nan 0.000 0.401 76 L N 2.315 123.638 121.223 0.167 0.000 2.410 76 L HA 0.073 4.413 4.340 0.000 0.000 0.273 76 L C 1.117 178.054 176.870 0.112 0.000 1.144 76 L CA 0.809 55.725 54.840 0.126 0.000 0.863 76 L CB 0.956 43.076 42.059 0.102 0.000 1.140 76 L HN 0.964 nan 8.230 nan 0.000 0.463 77 Q N 3.260 123.112 119.800 0.087 0.000 2.165 77 Q HA 0.069 4.410 4.340 0.000 0.000 0.197 77 Q C 0.078 176.100 176.000 0.036 0.000 0.952 77 Q CA 0.681 56.515 55.803 0.051 0.000 0.848 77 Q CB 0.464 29.219 28.738 0.030 0.000 0.931 77 Q HN 0.808 nan 8.270 nan 0.000 0.470 78 Q N -0.629 119.190 119.800 0.031 0.000 2.647 78 Q HA 0.409 4.749 4.340 0.000 0.000 0.283 78 Q C -2.129 173.863 176.000 -0.013 0.000 0.943 78 Q CA -0.484 55.323 55.803 0.006 0.000 0.813 78 Q CB 1.429 30.156 28.738 -0.017 0.000 1.477 78 Q HN 0.239 nan 8.270 nan 0.000 0.393 79 L N 3.307 124.521 121.223 -0.015 0.000 2.406 79 L HA 0.536 4.876 4.340 0.000 0.000 0.270 79 L C -0.490 176.356 176.870 -0.039 0.000 0.982 79 L CA -0.750 54.074 54.840 -0.028 0.000 0.843 79 L CB 1.552 43.626 42.059 0.024 0.000 1.225 79 L HN 0.626 nan 8.230 nan 0.000 0.412 80 N N 1.193 119.851 118.700 -0.071 0.000 2.620 80 N HA 0.296 5.036 4.740 0.000 0.000 0.307 80 N C 1.119 176.603 175.510 -0.043 0.000 1.316 80 N CA 0.097 53.114 53.050 -0.055 0.000 0.931 80 N CB 0.634 39.080 38.487 -0.068 0.000 1.116 80 N HN 0.620 nan 8.380 nan 0.000 0.573 81 G N 0.194 108.972 108.800 -0.036 0.000 2.491 81 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 81 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 81 G C 0.772 175.657 174.900 -0.025 0.000 1.180 81 G CA 1.227 46.312 45.100 -0.025 0.000 0.774 81 G HN 0.471 nan 8.290 nan 0.000 0.562 82 K N -0.687 119.689 120.400 -0.039 0.000 2.562 82 K HA 0.234 4.554 4.320 0.000 0.000 0.201 82 K C -0.509 176.052 176.600 -0.064 0.000 1.131 82 K CA 0.162 56.429 56.287 -0.034 0.000 1.059 82 K CB 1.311 33.798 32.500 -0.022 0.000 0.913 82 K HN 0.365 nan 8.250 nan 0.000 0.563 83 S N -0.864 114.764 115.700 -0.120 0.000 2.579 83 S HA 0.790 5.260 4.470 0.000 0.000 0.272 83 S C -0.316 174.052 174.600 -0.386 0.000 1.141 83 S CA -0.852 57.206 58.200 -0.238 0.000 0.843 83 S CB 2.267 65.354 63.200 -0.188 0.000 1.122 83 S HN 0.110 nan 8.310 nan 0.000 0.468 84 G N 0.100 108.386 108.800 -0.857 0.000 2.605 84 G HA2 0.762 4.722 3.960 0.000 0.000 0.296 84 G HA3 0.762 4.722 3.960 0.000 0.000 0.296 84 G C -1.490 172.882 174.900 -0.879 0.000 1.304 84 G CA -1.023 43.507 45.100 -0.950 0.000 0.941 84 G HN 0.822 nan 8.290 nan 0.000 0.475 85 I N 0.592 120.988 120.570 -0.290 0.000 2.478 85 I HA 0.308 4.479 4.170 0.000 0.000 0.287 85 I C -1.143 175.069 176.117 0.159 0.000 1.042 85 I CA -0.655 60.621 61.300 -0.041 0.000 1.067 85 I CB 2.140 40.112 38.000 -0.048 0.000 1.233 85 I HN 0.258 nan 8.210 nan 0.000 0.431 86 L N 5.878 127.248 121.223 0.245 0.000 2.307 86 L HA 0.529 4.870 4.340 0.000 0.000 0.284 86 L C -0.012 176.898 176.870 0.068 0.000 1.023 86 L CA 0.246 55.181 54.840 0.157 0.000 0.810 86 L CB 1.784 43.899 42.059 0.092 0.000 1.231 86 L HN 0.588 nan 8.230 nan 0.000 0.423 87 S N 4.309 120.034 115.700 0.042 0.000 2.508 87 S HA 0.575 5.046 4.470 0.000 0.000 0.284 87 S C -0.812 173.789 174.600 0.001 0.000 1.192 87 S CA -0.476 57.731 58.200 0.012 0.000 1.070 87 S CB 0.609 63.813 63.200 0.006 0.000 1.004 87 S HN 0.741 nan 8.310 nan 0.000 0.493 88 Q N 2.923 122.716 119.800 -0.012 0.000 2.274 88 Q HA 0.514 4.854 4.340 0.000 0.000 0.268 88 Q C -1.581 174.407 176.000 -0.021 0.000 1.015 88 Q CA -0.788 55.008 55.803 -0.012 0.000 0.775 88 Q CB 2.250 30.985 28.738 -0.005 0.000 1.256 88 Q HN 0.517 nan 8.270 nan 0.000 0.442 89 V N 4.128 124.031 119.914 -0.017 0.000 2.448 89 V HA 0.521 4.641 4.120 0.000 0.000 0.295 89 V C -0.313 175.778 176.094 -0.006 0.000 1.025 89 V CA -0.624 61.663 62.300 -0.022 0.000 0.859 89 V CB 1.757 33.563 31.823 -0.029 0.000 0.988 89 V HN 0.668 nan 8.190 nan 0.000 0.431 90 I N 4.937 125.509 120.570 0.004 0.000 2.339 90 I HA 0.580 4.750 4.170 0.000 0.000 0.290 90 I C 0.362 176.491 176.117 0.019 0.000 0.994 90 I CA -0.069 61.250 61.300 0.032 0.000 1.191 90 I CB 1.773 39.835 38.000 0.104 0.000 1.343 90 I HN 0.784 nan 8.210 nan 0.000 0.458 91 T N 3.828 118.386 114.554 0.008 0.000 2.887 91 T HA 0.675 5.025 4.350 0.000 0.000 0.292 91 T C -0.602 174.097 174.700 -0.002 0.000 1.087 91 T CA -0.950 61.151 62.100 0.001 0.000 1.009 91 T CB 1.827 70.689 68.868 -0.010 0.000 1.203 91 T HN 0.305 nan 8.240 nan 0.000 0.518 92 L N 1.959 123.180 121.223 -0.002 0.000 2.265 92 L HA 0.524 4.864 4.340 0.000 0.000 0.289 92 L C 0.047 176.911 176.870 -0.010 0.000 1.033 92 L CA -0.829 54.007 54.840 -0.006 0.000 0.814 92 L CB 1.135 43.193 42.059 -0.002 0.000 1.203 92 L HN 0.627 nan 8.230 nan 0.000 0.423 93 E N 4.413 124.604 120.200 -0.014 0.000 2.212 93 E HA 0.331 4.681 4.350 0.000 0.000 0.270 93 E C -1.664 174.928 176.600 -0.013 0.000 0.956 93 E CA -1.671 54.720 56.400 -0.014 0.000 0.825 93 E CB 1.592 31.282 29.700 -0.017 0.000 1.167 93 E HN 0.376 nan 8.360 nan 0.000 0.400 94 P HA 0.069 nan 4.420 nan 0.000 0.245 94 P C 0.331 177.625 177.300 -0.010 0.000 1.206 94 P CA 0.421 63.515 63.100 -0.011 0.000 0.781 94 P CB 0.653 32.347 31.700 -0.010 0.000 0.994 95 E N 0.881 121.076 120.200 -0.009 0.000 2.097 95 E HA -0.037 4.313 4.350 0.000 0.000 0.196 95 E C 1.666 178.261 176.600 -0.009 0.000 1.000 95 E CA 1.900 58.295 56.400 -0.008 0.000 0.804 95 E CB -0.936 28.760 29.700 -0.006 0.000 0.740 95 E HN 0.375 nan 8.360 nan 0.000 0.454 96 G N -0.061 108.733 108.800 -0.010 0.000 2.157 96 G HA2 -0.318 3.642 3.960 0.000 0.000 0.239 96 G HA3 -0.318 3.642 3.960 0.000 0.000 0.239 96 G C -0.282 174.612 174.900 -0.011 0.000 0.982 96 G CA 0.143 45.236 45.100 -0.012 0.000 0.650 96 G HN 0.241 nan 8.290 nan 0.000 0.527 97 Q N -0.123 119.672 119.800 -0.008 0.000 2.330 97 Q HA 0.456 4.796 4.340 0.000 0.000 0.279 97 Q C 0.552 176.548 176.000 -0.007 0.000 1.024 97 Q CA 0.118 55.916 55.803 -0.008 0.000 0.900 97 Q CB 1.458 30.193 28.738 -0.005 0.000 1.221 97 Q HN 0.256 nan 8.270 nan 0.000 0.396 98 V N 4.217 124.124 119.914 -0.011 0.000 2.408 98 V HA 0.016 4.136 4.120 0.000 0.000 0.267 98 V C 0.844 176.932 176.094 -0.010 0.000 1.047 98 V CA -0.133 62.159 62.300 -0.014 0.000 0.937 98 V CB 0.981 32.789 31.823 -0.026 0.000 0.999 98 V HN 0.774 nan 8.190 nan 0.000 0.472 99 V N 4.046 123.966 119.914 0.009 0.000 2.346 99 V HA 0.262 4.382 4.120 0.000 0.000 0.244 99 V C 0.936 177.016 176.094 -0.023 0.000 1.037 99 V CA 1.803 64.125 62.300 0.038 0.000 1.029 99 V CB 0.015 31.915 31.823 0.127 0.000 0.663 99 V HN 0.976 nan 8.190 nan 0.000 0.454 100 A N -0.175 122.611 122.820 -0.057 0.000 2.601 100 A HA 0.642 4.963 4.320 0.000 0.000 0.291 100 A C -2.092 175.409 177.584 -0.139 0.000 1.075 100 A CA -0.370 51.556 52.037 -0.185 0.000 0.671 100 A CB 1.358 20.128 19.000 -0.383 0.000 1.277 100 A HN 0.363 nan 8.150 nan 0.000 0.417 101 D N -0.294 119.993 120.400 -0.189 0.000 2.736 101 D HA 0.676 5.316 4.640 0.000 0.000 0.223 101 D C -0.658 175.546 176.300 -0.160 0.000 1.231 101 D CA 0.028 53.951 54.000 -0.129 0.000 0.818 101 D CB 2.038 42.783 40.800 -0.092 0.000 1.587 101 D HN 1.419 nan 8.370 nan 0.000 0.463 102 A N 1.205 123.960 122.820 -0.108 0.000 2.572 102 A HA 0.631 4.951 4.320 0.000 0.000 0.295 102 A C -1.568 175.985 177.584 -0.053 0.000 1.072 102 A CA -0.866 51.111 52.037 -0.101 0.000 0.691 102 A CB 1.664 20.599 19.000 -0.108 0.000 1.291 102 A HN 0.516 nan 8.150 nan 0.000 0.404 103 L N 1.642 122.840 121.223 -0.042 0.000 2.305 103 L HA 0.495 4.835 4.340 0.000 0.000 0.284 103 L C -1.313 175.560 176.870 0.004 0.000 1.013 103 L CA -0.624 54.208 54.840 -0.014 0.000 0.819 103 L CB 1.502 43.550 42.059 -0.019 0.000 1.227 103 L HN 0.561 nan 8.230 nan 0.000 0.417 104 I N 2.436 123.029 120.570 0.038 0.000 2.330 104 I HA 0.229 4.399 4.170 0.000 0.000 0.286 104 I C 0.305 176.504 176.117 0.136 0.000 1.025 104 I CA 0.030 61.374 61.300 0.074 0.000 1.197 104 I CB 1.483 39.524 38.000 0.069 0.000 1.358 104 I HN 0.437 nan 8.210 nan 0.000 0.467 105 T N 7.407 122.005 114.554 0.073 0.000 2.771 105 T HA 0.620 4.970 4.350 0.000 0.000 0.291 105 T C -0.332 174.414 174.700 0.078 0.000 0.954 105 T CA -0.193 61.907 62.100 -0.001 0.000 1.045 105 T CB 0.143 68.984 68.868 -0.045 0.000 0.917 105 T HN 0.358 nan 8.240 nan 0.000 0.484 106 F N 1.547 121.501 119.950 0.006 0.000 2.640 106 F HA 0.931 5.458 4.527 0.000 0.000 0.324 106 F C -0.996 174.845 175.800 0.068 0.000 1.077 106 F CA -1.461 56.560 58.000 0.037 0.000 0.965 106 F CB 0.967 39.982 39.000 0.025 0.000 1.351 106 F HN 0.384 nan 8.300 nan 0.000 0.487 107 V N -0.048 120.047 119.914 0.303 0.000 3.130 107 V HA 0.633 4.753 4.120 0.000 0.000 0.310 107 V C -1.497 174.771 176.094 0.291 0.000 1.158 107 V CA -0.915 61.496 62.300 0.185 0.000 1.029 107 V CB 2.291 34.160 31.823 0.076 0.000 1.057 107 V HN 1.136 nan 8.190 nan 0.000 0.436 108 C N 5.048 124.443 119.300 0.159 0.000 2.291 108 C HA 0.589 5.049 4.460 0.000 0.000 0.322 108 C C -0.007 174.984 174.990 0.001 0.000 1.205 108 C CA -0.830 58.214 59.018 0.043 0.000 1.495 108 C CB -0.697 27.030 27.740 -0.021 0.000 2.127 108 C HN 0.667 nan 8.230 nan 0.000 0.452 109 I N 1.248 121.813 120.570 -0.010 0.000 2.330 109 I HA 0.405 4.575 4.170 0.000 0.000 0.286 109 I C -0.241 175.857 176.117 -0.032 0.000 1.025 109 I CA -0.292 61.002 61.300 -0.009 0.000 1.197 109 I CB 0.818 38.824 38.000 0.010 0.000 1.358 109 I HN 0.552 nan 8.210 nan 0.000 0.467 110 D N 6.893 127.274 120.400 -0.031 0.000 2.412 110 D HA -0.006 4.634 4.640 0.000 0.000 0.257 110 D C 0.967 177.253 176.300 -0.024 0.000 1.217 110 D CA -0.272 53.708 54.000 -0.034 0.000 0.897 110 D CB 1.363 42.150 40.800 -0.022 0.000 1.132 110 D HN 0.703 nan 8.370 nan 0.000 0.493 111 L N 1.321 122.528 121.223 -0.027 0.000 2.556 111 L HA -0.235 4.105 4.340 0.000 0.000 0.230 111 L C 2.147 179.008 176.870 -0.014 0.000 1.163 111 L CA 0.938 55.769 54.840 -0.016 0.000 0.819 111 L CB -0.550 41.500 42.059 -0.015 0.000 0.939 111 L HN 0.369 nan 8.230 nan 0.000 0.452 112 K N -0.339 120.050 120.400 -0.019 0.000 1.977 112 K HA -0.199 4.121 4.320 0.000 0.000 0.218 112 K C 2.001 178.593 176.600 -0.012 0.000 1.051 112 K CA 2.079 58.355 56.287 -0.018 0.000 0.953 112 K CB -0.500 31.988 32.500 -0.021 0.000 0.727 112 K HN 0.091 nan 8.250 nan 0.000 0.445 113 T N -0.730 113.818 114.554 -0.010 0.000 3.069 113 T HA -0.022 4.328 4.350 0.000 0.000 0.252 113 T C 0.107 174.805 174.700 -0.003 0.000 1.053 113 T CA -0.107 61.989 62.100 -0.006 0.000 0.964 113 T CB -0.032 68.832 68.868 -0.005 0.000 1.005 113 T HN 0.347 nan 8.240 nan 0.000 0.532 114 Q N 0.985 120.783 119.800 -0.003 0.000 2.460 114 Q HA -0.160 4.181 4.340 0.000 0.000 0.311 114 Q C -1.289 174.713 176.000 0.004 0.000 1.396 114 Q CA 0.813 56.616 55.803 0.001 0.000 0.838 114 Q CB -1.186 27.555 28.738 0.005 0.000 1.140 114 Q HN 0.558 nan 8.270 nan 0.000 0.415 115 K N -0.337 120.064 120.400 0.002 0.000 2.525 115 K HA 0.664 4.984 4.320 0.000 0.000 0.254 115 K C -0.683 175.919 176.600 0.005 0.000 0.934 115 K CA -0.232 56.057 56.287 0.004 0.000 0.802 115 K CB 1.576 34.077 32.500 0.002 0.000 1.295 115 K HN 0.282 nan 8.250 nan 0.000 0.433 116 A N 3.411 126.236 122.820 0.009 0.000 2.580 116 A HA 0.060 4.380 4.320 0.000 0.000 0.244 116 A C -0.148 177.440 177.584 0.006 0.000 1.045 116 A CA 0.361 52.404 52.037 0.010 0.000 0.761 116 A CB -0.369 18.636 19.000 0.009 0.000 0.962 116 A HN 0.598 nan 8.150 nan 0.000 0.512 117 L N 2.049 123.275 121.223 0.006 0.000 2.343 117 L HA 0.543 4.883 4.340 0.000 0.000 0.275 117 L C 0.956 177.831 176.870 0.008 0.000 1.056 117 L CA -0.611 54.232 54.840 0.005 0.000 0.804 117 L CB 1.492 43.552 42.059 0.002 0.000 1.203 117 L HN 0.820 nan 8.230 nan 0.000 0.440 118 A N 3.226 126.050 122.820 0.007 0.000 2.520 118 A HA 0.212 4.532 4.320 0.000 0.000 0.245 118 A C 0.760 178.351 177.584 0.012 0.000 1.072 118 A CA -0.175 51.866 52.037 0.006 0.000 0.761 118 A CB -0.037 18.966 19.000 0.006 0.000 1.004 118 A HN 0.822 nan 8.150 nan 0.000 0.499 119 L N 1.764 122.993 121.223 0.010 0.000 2.693 119 L HA 0.033 4.373 4.340 0.000 0.000 0.242 119 L C 1.817 178.698 176.870 0.019 0.000 1.157 119 L CA 0.687 55.540 54.840 0.022 0.000 0.929 119 L CB -0.362 41.709 42.059 0.020 0.000 1.103 119 L HN 0.994 nan 8.230 nan 0.000 0.430 120 E N 0.601 120.810 120.200 0.015 0.000 2.460 120 E HA 0.014 4.364 4.350 0.000 0.000 0.200 120 E C 1.558 178.171 176.600 0.021 0.000 1.011 120 E CA -0.021 56.388 56.400 0.014 0.000 0.912 120 E CB 0.394 30.100 29.700 0.010 0.000 0.953 120 E HN 0.375 nan 8.360 nan 0.000 0.494 121 G N 1.319 110.135 108.800 0.027 0.000 3.263 121 G HA2 -0.071 3.889 3.960 0.000 0.000 0.246 121 G HA3 -0.071 3.889 3.960 0.000 0.000 0.246 121 G C -0.177 174.754 174.900 0.052 0.000 0.982 121 G CA 0.233 45.356 45.100 0.039 0.000 1.897 121 G HN 0.393 nan 8.290 nan 0.000 0.624 122 E N -1.521 118.703 120.200 0.042 0.000 3.370 122 E HA -0.256 4.094 4.350 0.000 0.000 0.291 122 E C 1.587 178.200 176.600 0.022 0.000 0.916 122 E CA 0.521 56.944 56.400 0.038 0.000 0.981 122 E CB -1.265 28.484 29.700 0.081 0.000 1.498 122 E HN 0.567 nan 8.360 nan 0.000 0.452 123 L N -0.102 121.136 121.223 0.024 0.000 2.023 123 L HA -0.067 4.273 4.340 0.000 0.000 0.205 123 L C 2.524 179.405 176.870 0.017 0.000 1.073 123 L CA 1.341 56.192 54.840 0.018 0.000 0.745 123 L CB -0.349 41.729 42.059 0.031 0.000 0.900 123 L HN 0.125 nan 8.230 nan 0.000 0.435 124 R N -0.023 120.491 120.500 0.025 0.000 2.185 124 R HA -0.252 4.088 4.340 0.000 0.000 0.247 124 R C 2.094 178.392 176.300 -0.005 0.000 1.159 124 R CA 1.668 57.782 56.100 0.024 0.000 0.988 124 R CB -0.340 29.971 30.300 0.018 0.000 0.871 124 R HN 0.482 nan 8.270 nan 0.000 0.458 125 E N 1.632 121.816 120.200 -0.026 0.000 2.001 125 E HA -0.236 4.115 4.350 0.000 0.000 0.195 125 E C 1.807 178.352 176.600 -0.092 0.000 1.002 125 E CA 1.781 58.145 56.400 -0.060 0.000 0.819 125 E CB 0.062 29.717 29.700 -0.075 0.000 0.769 125 E HN 0.370 nan 8.360 nan 0.000 0.454 126 K N 0.409 120.731 120.400 -0.130 0.000 2.148 126 K HA -0.123 4.197 4.320 0.000 0.000 0.204 126 K C 2.384 178.941 176.600 -0.072 0.000 1.050 126 K CA 1.187 57.372 56.287 -0.169 0.000 0.942 126 K CB -0.367 31.977 32.500 -0.261 0.000 0.724 126 K HN 0.200 nan 8.250 nan 0.000 0.446 127 L N 1.656 122.871 121.223 -0.013 0.000 1.970 127 L HA -0.181 4.159 4.340 0.000 0.000 0.212 127 L C 2.594 179.473 176.870 0.015 0.000 1.071 127 L CA 1.701 56.572 54.840 0.052 0.000 0.751 127 L CB -0.559 41.569 42.059 0.115 0.000 0.889 127 L HN 0.283 nan 8.230 nan 0.000 0.432 128 E N -0.492 119.703 120.200 -0.007 0.000 2.130 128 E HA -0.237 4.113 4.350 0.000 0.000 0.196 128 E C 1.289 177.842 176.600 -0.080 0.000 0.998 128 E CA 0.858 57.233 56.400 -0.042 0.000 0.806 128 E CB -0.004 29.674 29.700 -0.038 0.000 0.738 128 E HN 0.439 nan 8.360 nan 0.000 0.459 132 K N 0.000 120.340 120.400 -0.100 0.000 2.780 132 K HA 0.000 4.320 4.320 0.000 0.000 0.191 132 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 132 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543