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 3dwq_1_A DATA FIRST_RESID 1 DATA SEQUENCE EWTGDARDGM FSGVVITQFH TGQIDNKPYF cIEGKQSAGS SISAcSMKNS DATA SEQUENCE SVWGASFSTL YNQALYFYTT GQPVRIYYEP GVWTYPPFVK ALTSNALVGL DATA SEQUENCE STcTTSTEcF GPDRKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.709 176.600 0.181 0.000 1.382 1 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 1 E CB 0.000 29.491 29.700 -0.349 0.000 0.812 2 W N 2.153 123.516 121.300 0.104 0.000 3.573 2 W HA 0.466 5.127 4.660 0.000 0.000 0.306 2 W C 0.395 177.076 176.519 0.270 0.000 1.227 2 W CA 0.035 57.478 57.345 0.163 0.000 1.212 2 W CB 1.372 30.868 29.460 0.060 0.000 1.331 2 W HN 0.537 nan 8.180 nan 0.000 0.524 3 T N 2.670 117.158 114.554 -0.110 0.000 2.721 3 T HA -0.144 4.206 4.350 0.000 0.000 0.268 3 T C 1.399 175.547 174.700 -0.919 0.000 1.038 3 T CA 2.398 64.176 62.100 -0.537 0.000 1.145 3 T CB -0.424 68.089 68.868 -0.592 0.000 0.858 3 T HN 0.648 nan 8.240 nan 0.000 0.459 4 G N 1.327 108.965 108.800 -1.937 0.000 3.314 4 G HA2 0.134 4.094 3.960 0.000 0.000 0.238 4 G HA3 0.134 4.094 3.960 0.000 0.000 0.238 4 G C -0.274 174.125 174.900 -0.834 0.000 1.184 4 G CA -0.383 43.699 45.100 -1.695 0.000 0.806 4 G HN 0.296 nan 8.290 nan 0.000 0.536 5 D N 0.919 121.110 120.400 -0.348 0.000 2.423 5 D HA 0.269 4.909 4.640 0.000 0.000 0.238 5 D C 0.821 177.095 176.300 -0.044 0.000 1.142 5 D CA 0.191 54.190 54.000 -0.001 0.000 0.884 5 D CB 1.323 42.180 40.800 0.096 0.000 1.199 5 D HN 0.129 nan 8.370 nan 0.000 0.438 6 A N 3.987 126.816 122.820 0.014 0.000 3.030 6 A HA 0.183 4.503 4.320 0.000 0.000 0.273 6 A C 0.421 177.997 177.584 -0.013 0.000 1.841 6 A CA 0.170 52.205 52.037 -0.003 0.000 1.479 6 A CB -0.438 18.575 19.000 0.022 0.000 1.048 6 A HN 0.399 nan 8.150 nan 0.000 0.612 7 R N 0.148 120.623 120.500 -0.042 0.000 2.817 7 R HA 0.340 4.680 4.340 0.000 0.000 0.268 7 R C -1.465 174.771 176.300 -0.108 0.000 1.027 7 R CA -1.150 54.919 56.100 -0.052 0.000 0.928 7 R CB 0.987 31.268 30.300 -0.030 0.000 1.228 7 R HN 0.361 nan 8.270 nan 0.000 0.469 8 D N 0.389 120.715 120.400 -0.122 0.000 2.425 8 D HA 0.369 5.009 4.640 0.000 0.000 0.247 8 D C 0.121 176.159 176.300 -0.437 0.000 1.147 8 D CA 0.963 54.828 54.000 -0.226 0.000 0.879 8 D CB 1.503 42.226 40.800 -0.127 0.000 1.179 8 D HN 0.659 nan 8.370 nan 0.000 0.456 9 G N 0.375 108.701 108.800 -0.790 0.000 2.488 9 G HA2 0.580 4.540 3.960 0.000 0.000 0.301 9 G HA3 0.580 4.540 3.960 0.000 0.000 0.301 9 G C -1.342 173.206 174.900 -0.587 0.000 1.339 9 G CA -0.787 43.929 45.100 -0.641 0.000 0.803 9 G HN 0.456 nan 8.290 nan 0.000 0.482 10 M N -1.043 118.475 119.600 -0.137 0.000 2.484 10 M HA 0.789 5.269 4.480 0.000 0.000 0.289 10 M C -2.106 174.414 176.300 0.366 0.000 1.206 10 M CA -0.826 54.482 55.300 0.013 0.000 0.892 10 M CB 2.580 34.977 32.600 -0.338 0.000 1.712 10 M HN 0.374 nan 8.290 nan 0.000 0.462 11 F N 1.119 121.069 119.950 -0.001 0.000 2.449 11 F HA 0.560 5.087 4.527 0.000 0.000 0.342 11 F C -0.146 175.597 175.800 -0.094 0.000 1.127 11 F CA -0.766 57.221 58.000 -0.023 0.000 0.975 11 F CB 2.476 41.474 39.000 -0.002 0.000 1.146 11 F HN 0.691 nan 8.300 nan 0.000 0.444 12 S N 1.255 116.948 115.700 -0.011 0.000 2.608 12 S HA 0.588 5.058 4.470 0.000 0.000 0.291 12 S C 0.457 175.040 174.600 -0.029 0.000 1.146 12 S CA -0.127 58.043 58.200 -0.050 0.000 1.043 12 S CB 1.590 64.739 63.200 -0.084 0.000 1.037 12 S HN 1.072 nan 8.310 nan 0.000 0.520 13 G N 0.642 109.423 108.800 -0.032 0.000 2.246 13 G HA2 -0.195 3.765 3.960 0.000 0.000 0.273 13 G HA3 -0.195 3.765 3.960 0.000 0.000 0.273 13 G C -0.205 174.692 174.900 -0.005 0.000 1.055 13 G CA -0.097 44.988 45.100 -0.026 0.000 0.851 13 G HN 0.639 nan 8.290 nan 0.000 0.500 14 V N 0.353 120.271 119.914 0.007 0.000 2.407 14 V HA 0.469 4.589 4.120 0.000 0.000 0.278 14 V C 0.812 176.916 176.094 0.016 0.000 1.037 14 V CA -0.713 61.609 62.300 0.037 0.000 0.900 14 V CB 1.844 33.711 31.823 0.074 0.000 0.983 14 V HN 0.260 nan 8.190 nan 0.000 0.459 15 V N 6.835 126.766 119.914 0.030 0.000 2.406 15 V HA 0.337 4.457 4.120 0.000 0.000 0.272 15 V C 0.308 176.452 176.094 0.084 0.000 1.043 15 V CA -0.370 61.952 62.300 0.036 0.000 0.915 15 V CB 1.284 33.119 31.823 0.020 0.000 0.988 15 V HN 0.639 nan 8.190 nan 0.000 0.466 16 I N 5.520 126.172 120.570 0.137 0.000 2.494 16 I HA 0.064 4.234 4.170 0.000 0.000 0.289 16 I C 1.504 177.803 176.117 0.304 0.000 1.106 16 I CA 0.316 61.758 61.300 0.236 0.000 1.369 16 I CB 0.878 39.087 38.000 0.348 0.000 1.410 16 I HN 0.855 nan 8.210 nan 0.000 0.523 17 T N 1.702 116.412 114.554 0.260 0.000 2.990 17 T HA 0.202 4.552 4.350 0.000 0.000 0.249 17 T C 0.635 175.553 174.700 0.362 0.000 1.039 17 T CA -0.012 62.244 62.100 0.259 0.000 1.036 17 T CB 0.341 69.290 68.868 0.136 0.000 0.994 17 T HN 0.541 nan 8.240 nan 0.000 0.489 18 Q N -0.195 119.770 119.800 0.275 0.000 2.397 18 Q HA 0.668 5.008 4.340 0.000 0.000 0.275 18 Q C -2.166 173.898 176.000 0.106 0.000 1.090 18 Q CA -0.823 55.084 55.803 0.173 0.000 0.809 18 Q CB 2.929 31.724 28.738 0.096 0.000 1.362 18 Q HN 0.356 nan 8.270 nan 0.000 0.431 19 F N 1.250 121.117 119.950 -0.138 0.000 2.574 19 F HA 0.381 4.909 4.527 0.000 0.000 0.313 19 F C -1.122 174.687 175.800 0.015 0.000 1.130 19 F CA -0.484 57.431 58.000 -0.140 0.000 0.936 19 F CB 1.642 40.339 39.000 -0.506 0.000 1.219 19 F HN 0.682 nan 8.300 nan 0.000 0.445 20 H N 2.234 121.316 119.070 0.020 0.000 2.771 20 H HA 0.639 5.195 4.556 0.000 0.000 0.361 20 H C -1.370 174.020 175.328 0.103 0.000 1.108 20 H CA -0.303 55.794 56.048 0.082 0.000 1.201 20 H CB 1.951 31.724 29.762 0.017 0.000 1.681 20 H HN 0.595 nan 8.280 nan 0.000 0.534 21 T N 1.877 116.120 114.554 -0.519 0.000 2.893 21 T HA 0.822 5.173 4.350 0.000 0.000 0.291 21 T C 0.070 174.219 174.700 -0.918 0.000 1.028 21 T CA -0.211 61.568 62.100 -0.535 0.000 0.995 21 T CB 1.977 70.823 68.868 -0.037 0.000 1.051 21 T HN 0.904 nan 8.240 nan 0.000 0.470 22 G N 0.493 108.628 108.800 -1.108 0.000 2.731 22 G HA2 0.608 4.568 3.960 0.000 0.000 0.309 22 G HA3 0.608 4.568 3.960 0.000 0.000 0.309 22 G C -1.980 172.577 174.900 -0.570 0.000 1.273 22 G CA -0.798 43.825 45.100 -0.795 0.000 0.798 22 G HN 0.907 nan 8.290 nan 0.000 0.509 23 Q N -0.763 118.995 119.800 -0.069 0.000 2.359 23 Q HA 0.731 5.071 4.340 0.000 0.000 0.274 23 Q C -1.992 174.194 176.000 0.310 0.000 1.074 23 Q CA -0.801 55.079 55.803 0.128 0.000 0.810 23 Q CB 2.759 31.510 28.738 0.021 0.000 1.342 23 Q HN 0.650 nan 8.270 nan 0.000 0.427 24 I N 2.652 123.345 120.570 0.205 0.000 2.722 24 I HA 0.237 4.408 4.170 0.000 0.000 0.292 24 I C -1.328 174.744 176.117 -0.075 0.000 1.267 24 I CA -0.262 61.056 61.300 0.029 0.000 1.036 24 I CB 1.873 39.821 38.000 -0.087 0.000 1.281 24 I HN 0.785 nan 8.210 nan 0.000 0.423 25 D N 5.367 125.705 120.400 -0.103 0.000 2.686 25 D HA -0.238 4.403 4.640 0.000 0.000 0.235 25 D C 0.395 176.648 176.300 -0.078 0.000 1.160 25 D CA 1.567 55.502 54.000 -0.107 0.000 0.645 25 D CB -0.872 39.843 40.800 -0.142 0.000 1.039 25 D HN 0.817 nan 8.370 nan 0.000 0.423 26 N N -1.163 117.504 118.700 -0.056 0.000 2.753 26 N HA -0.216 4.524 4.740 0.000 0.000 0.251 26 N C -1.180 174.290 175.510 -0.067 0.000 1.097 26 N CA 1.219 54.238 53.050 -0.052 0.000 0.786 26 N CB -0.049 38.408 38.487 -0.049 0.000 1.137 26 N HN 0.313 nan 8.380 nan 0.000 0.566 27 K N 0.370 120.727 120.400 -0.072 0.000 2.463 27 K HA 0.449 4.770 4.320 0.000 0.000 0.255 27 K C -2.607 173.939 176.600 -0.091 0.000 0.942 27 K CA -1.634 54.585 56.287 -0.113 0.000 0.814 27 K CB 1.990 34.411 32.500 -0.132 0.000 1.122 27 K HN 0.014 nan 8.250 nan 0.000 0.425 28 P HA 0.063 nan 4.420 nan 0.000 0.269 28 P C -0.950 176.257 177.300 -0.155 0.000 1.209 28 P CA 0.085 63.084 63.100 -0.167 0.000 0.776 28 P CB 0.200 31.777 31.700 -0.204 0.000 0.876 29 Y N 1.239 121.529 120.300 -0.017 0.000 2.615 29 Y HA 0.795 5.345 4.550 0.000 0.000 0.341 29 Y C -1.306 174.808 175.900 0.358 0.000 1.089 29 Y CA -1.805 56.381 58.100 0.144 0.000 1.049 29 Y CB 1.359 39.784 38.460 -0.059 0.000 1.296 29 Y HN 0.410 nan 8.280 nan 0.000 0.470 30 F N -0.374 119.806 119.950 0.385 0.000 2.599 30 F HA 0.868 5.395 4.527 0.000 0.000 0.311 30 F C -1.792 174.103 175.800 0.159 0.000 1.076 30 F CA -1.449 56.624 58.000 0.122 0.000 0.937 30 F CB 1.482 40.575 39.000 0.154 0.000 1.282 30 F HN 0.754 nan 8.300 nan 0.000 0.460 31 c N 3.628 122.203 118.600 -0.042 0.000 2.634 31 c HA 0.838 5.408 4.570 0.000 0.000 0.313 31 c C -0.091 173.863 174.090 -0.227 0.000 1.198 31 c CA -0.947 55.295 56.329 -0.145 0.000 1.605 31 c CB 1.133 43.684 42.510 0.068 0.000 2.196 31 c HN 0.902 nan 8.230 nan 0.000 0.486 32 I N -0.416 120.036 120.570 -0.197 0.000 2.846 32 I HA 0.748 4.918 4.170 0.000 0.000 0.307 32 I C -0.606 175.475 176.117 -0.059 0.000 1.053 32 I CA -0.356 60.865 61.300 -0.133 0.000 1.050 32 I CB 1.752 39.741 38.000 -0.019 0.000 1.239 32 I HN 0.472 nan 8.210 nan 0.000 0.439 33 E N 2.264 122.461 120.200 -0.004 0.000 2.248 33 E HA 0.648 4.998 4.350 0.000 0.000 0.267 33 E C -1.295 175.329 176.600 0.040 0.000 0.877 33 E CA -0.683 55.711 56.400 -0.009 0.000 0.759 33 E CB 2.397 32.093 29.700 -0.006 0.000 1.182 33 E HN 1.000 nan 8.360 nan 0.000 0.418 34 G N 2.849 111.652 108.800 0.006 0.000 2.591 34 G HA2 0.536 4.496 3.960 0.000 0.000 0.306 34 G HA3 0.536 4.496 3.960 0.000 0.000 0.306 34 G C -1.042 173.880 174.900 0.037 0.000 1.334 34 G CA -0.544 44.580 45.100 0.041 0.000 0.981 34 G HN 0.294 nan 8.290 nan 0.000 0.491 35 K N 1.367 121.801 120.400 0.056 0.000 2.345 35 K HA 0.307 4.627 4.320 0.000 0.000 0.255 35 K C -0.108 176.529 176.600 0.062 0.000 0.934 35 K CA -0.519 55.804 56.287 0.059 0.000 0.801 35 K CB 2.560 35.086 32.500 0.043 0.000 1.137 35 K HN 0.561 nan 8.250 nan 0.000 0.424 36 Q N 0.314 120.161 119.800 0.078 0.000 2.382 36 Q HA 0.032 4.373 4.340 0.000 0.000 0.229 36 Q C 1.194 177.208 176.000 0.023 0.000 1.006 36 Q CA -0.094 55.737 55.803 0.046 0.000 0.916 36 Q CB 0.971 29.730 28.738 0.036 0.000 1.235 36 Q HN 0.792 nan 8.270 nan 0.000 0.512 37 S N -0.016 115.688 115.700 0.006 0.000 2.419 37 S HA -0.173 4.297 4.470 0.000 0.000 0.233 37 S C 1.620 176.219 174.600 -0.002 0.000 1.016 37 S CA 0.981 59.181 58.200 0.000 0.000 0.974 37 S CB -0.193 63.003 63.200 -0.007 0.000 0.786 37 S HN 0.653 nan 8.310 nan 0.000 0.492 38 A N 0.688 123.505 122.820 -0.006 0.000 2.235 38 A HA 0.542 4.862 4.320 0.000 0.000 0.208 38 A C 1.842 179.427 177.584 0.001 0.000 1.172 38 A CA 0.708 52.739 52.037 -0.009 0.000 0.786 38 A CB -1.096 17.890 19.000 -0.024 0.000 0.804 38 A HN 1.494 nan 8.150 nan 0.000 0.479 39 G N -1.426 107.382 108.800 0.013 0.000 2.213 39 G HA2 -0.218 3.742 3.960 0.000 0.000 0.236 39 G HA3 -0.218 3.742 3.960 0.000 0.000 0.236 39 G C 0.479 175.402 174.900 0.039 0.000 0.991 39 G CA 0.261 45.374 45.100 0.021 0.000 0.629 39 G HN 0.602 nan 8.290 nan 0.000 0.517 40 S N 0.443 116.175 115.700 0.053 0.000 2.549 40 S HA 0.525 4.995 4.470 0.000 0.000 0.286 40 S C 0.453 175.149 174.600 0.161 0.000 1.314 40 S CA 0.868 59.137 58.200 0.114 0.000 1.062 40 S CB 1.356 64.625 63.200 0.114 0.000 0.865 40 S HN 0.942 nan 8.310 nan 0.000 0.498 41 S N 2.419 118.200 115.700 0.136 0.000 2.503 41 S HA 0.746 5.216 4.470 0.000 0.000 0.301 41 S C -0.953 173.577 174.600 -0.117 0.000 1.087 41 S CA -0.759 57.460 58.200 0.032 0.000 1.042 41 S CB 0.749 63.944 63.200 -0.008 0.000 1.043 41 S HN 0.563 nan 8.310 nan 0.000 0.489 42 I N 3.184 123.603 120.570 -0.252 0.000 2.569 42 I HA 0.574 4.744 4.170 0.000 0.000 0.290 42 I C -0.919 174.992 176.117 -0.344 0.000 1.088 42 I CA 0.190 61.157 61.300 -0.555 0.000 1.047 42 I CB 2.137 39.515 38.000 -1.036 0.000 1.237 42 I HN 0.590 nan 8.210 nan 0.000 0.421 43 S N 5.628 121.122 115.700 -0.343 0.000 2.503 43 S HA 0.977 5.448 4.470 0.000 0.000 0.301 43 S C -0.867 173.605 174.600 -0.213 0.000 1.087 43 S CA -0.534 57.537 58.200 -0.215 0.000 1.042 43 S CB 1.691 64.798 63.200 -0.155 0.000 1.043 43 S HN 0.888 nan 8.310 nan 0.000 0.489 44 A N 1.491 124.237 122.820 -0.122 0.000 2.488 44 A HA 0.670 4.990 4.320 0.000 0.000 0.295 44 A C -0.910 176.653 177.584 -0.035 0.000 1.045 44 A CA -0.592 51.419 52.037 -0.044 0.000 0.703 44 A CB 0.607 19.575 19.000 -0.052 0.000 1.271 44 A HN 0.823 nan 8.150 nan 0.000 0.400 45 c N 0.795 119.477 118.600 0.137 0.000 2.529 45 c HA 0.921 5.491 4.570 0.000 0.000 0.329 45 c C 0.687 174.850 174.090 0.121 0.000 1.194 45 c CA -0.527 55.819 56.329 0.028 0.000 1.779 45 c CB 1.535 44.089 42.510 0.072 0.000 2.322 45 c HN 0.956 nan 8.230 nan 0.000 0.500 46 S N 1.980 117.568 115.700 -0.186 0.000 2.521 46 S HA 0.789 5.260 4.470 0.000 0.000 0.295 46 S C -1.102 173.691 174.600 0.322 0.000 1.098 46 S CA -0.425 57.868 58.200 0.156 0.000 0.999 46 S CB 0.884 64.138 63.200 0.091 0.000 1.034 46 S HN 0.748 nan 8.310 nan 0.000 0.483 47 M N 3.755 123.553 119.600 0.331 0.000 2.393 47 M HA 0.469 4.949 4.480 0.000 0.000 0.316 47 M C -0.687 175.607 176.300 -0.009 0.000 1.087 47 M CA -0.618 54.720 55.300 0.064 0.000 0.937 47 M CB 1.737 34.201 32.600 -0.227 0.000 1.668 47 M HN 0.678 nan 8.290 nan 0.000 0.438 48 K N 3.020 123.082 120.400 -0.562 0.000 2.339 48 K HA 0.178 4.498 4.320 0.000 0.000 0.286 48 K C -0.385 176.101 176.600 -0.191 0.000 1.050 48 K CA 0.453 56.379 56.287 -0.601 0.000 0.956 48 K CB 0.029 31.893 32.500 -1.060 0.000 0.990 48 K HN 0.834 nan 8.250 nan 0.000 0.475 49 N N 1.549 120.230 118.700 -0.032 0.000 2.735 49 N HA -0.275 4.465 4.740 0.000 0.000 0.248 49 N C -0.149 175.377 175.510 0.027 0.000 1.083 49 N CA 0.700 53.755 53.050 0.008 0.000 0.703 49 N CB -0.937 37.534 38.487 -0.026 0.000 1.005 49 N HN 0.738 nan 8.380 nan 0.000 0.550 50 S N -1.827 113.928 115.700 0.091 0.000 2.154 50 S HA 0.346 4.816 4.470 0.000 0.000 0.201 50 S C 1.290 175.967 174.600 0.129 0.000 1.305 50 S CA 0.355 58.640 58.200 0.142 0.000 1.238 50 S CB 0.286 63.677 63.200 0.319 0.000 0.810 50 S HN 0.200 nan 8.310 nan 0.000 0.411 51 S N -0.576 115.231 115.700 0.179 0.000 2.118 51 S HA 0.109 4.579 4.470 0.000 0.000 0.175 51 S C 1.755 176.350 174.600 -0.008 0.000 1.365 51 S CA 0.419 58.657 58.200 0.064 0.000 1.837 51 S CB -0.780 62.441 63.200 0.035 0.000 0.537 51 S HN 0.553 nan 8.310 nan 0.000 0.374 52 V N -0.146 119.685 119.914 -0.138 0.000 2.427 52 V HA -0.093 4.028 4.120 0.000 0.000 0.248 52 V C 1.508 177.365 176.094 -0.394 0.000 1.051 52 V CA 1.471 63.546 62.300 -0.375 0.000 1.048 52 V CB -0.888 30.535 31.823 -0.666 0.000 0.666 52 V HN 0.760 nan 8.190 nan 0.000 0.456 53 W N 0.466 121.803 121.300 0.062 0.000 3.325 53 W HA 0.483 5.143 4.660 0.000 0.000 0.370 53 W C 2.043 178.674 176.519 0.187 0.000 1.169 53 W CA 0.216 57.629 57.345 0.113 0.000 1.874 53 W CB -0.463 29.056 29.460 0.099 0.000 1.076 53 W HN 0.167 nan 8.180 nan 0.000 0.684 54 G N 0.743 109.726 108.800 0.304 0.000 2.443 54 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 54 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 54 G C 1.702 176.762 174.900 0.267 0.000 1.131 54 G CA 0.950 46.217 45.100 0.279 0.000 0.775 54 G HN 0.273 nan 8.290 nan 0.000 0.547 55 A N 0.463 123.410 122.820 0.212 0.000 2.125 55 A HA 0.115 4.436 4.320 0.000 0.000 0.219 55 A C 2.452 180.181 177.584 0.241 0.000 1.156 55 A CA 1.922 54.071 52.037 0.187 0.000 0.671 55 A CB -0.209 18.866 19.000 0.125 0.000 0.794 55 A HN 0.271 nan 8.150 nan 0.000 0.459 56 S N -1.669 114.217 115.700 0.311 0.000 2.548 56 S HA 0.103 4.573 4.470 0.000 0.000 0.215 56 S C 1.235 176.044 174.600 0.348 0.000 0.976 56 S CA 0.060 58.445 58.200 0.309 0.000 0.908 56 S CB -0.443 62.958 63.200 0.335 0.000 0.781 56 S HN 0.636 nan 8.310 nan 0.000 0.519 57 F N 2.768 122.881 119.950 0.272 0.000 2.063 57 F HA -0.263 4.264 4.527 0.000 0.000 0.298 57 F C 2.535 178.523 175.800 0.313 0.000 1.105 57 F CA 1.925 60.121 58.000 0.326 0.000 1.215 57 F CB -0.763 38.390 39.000 0.255 0.000 0.972 57 F HN 0.223 nan 8.300 nan 0.000 0.483 58 S N -0.908 114.920 115.700 0.214 0.000 2.356 58 S HA -0.197 4.274 4.470 0.000 0.000 0.223 58 S C 2.014 176.635 174.600 0.036 0.000 1.032 58 S CA 2.048 60.290 58.200 0.069 0.000 1.005 58 S CB -0.729 62.573 63.200 0.170 0.000 0.867 58 S HN 0.601 nan 8.310 nan 0.000 0.449 59 T N 2.653 117.260 114.554 0.090 0.000 2.746 59 T HA 0.036 4.386 4.350 0.000 0.000 0.267 59 T C 1.765 176.504 174.700 0.064 0.000 1.039 59 T CA 1.331 63.473 62.100 0.071 0.000 1.142 59 T CB -0.358 68.569 68.868 0.099 0.000 0.866 59 T HN 0.300 nan 8.240 nan 0.000 0.444 60 L N -0.443 120.860 121.223 0.133 0.000 2.093 60 L HA -0.036 4.304 4.340 0.000 0.000 0.208 60 L C 2.384 179.311 176.870 0.095 0.000 1.085 60 L CA 1.316 56.287 54.840 0.219 0.000 0.755 60 L CB -0.546 41.744 42.059 0.384 0.000 0.904 60 L HN 0.268 nan 8.230 nan 0.000 0.435 61 Y N 1.302 121.397 120.300 -0.340 0.000 2.145 61 Y HA -0.270 4.280 4.550 0.000 0.000 0.286 61 Y C 2.503 178.145 175.900 -0.429 0.000 1.145 61 Y CA 1.756 59.319 58.100 -0.896 0.000 1.148 61 Y CB -0.190 37.653 38.460 -1.029 0.000 0.981 61 Y HN 0.192 nan 8.280 nan 0.000 0.507 62 N N 0.220 118.800 118.700 -0.200 0.000 2.043 62 N HA -0.203 4.538 4.740 0.000 0.000 0.193 62 N C 1.793 177.163 175.510 -0.233 0.000 1.037 62 N CA 1.684 54.615 53.050 -0.198 0.000 0.851 62 N CB -0.608 37.836 38.487 -0.072 0.000 1.027 62 N HN 0.441 nan 8.380 nan 0.000 0.422 63 Q N 0.595 120.280 119.800 -0.191 0.000 2.050 63 Q HA 0.017 4.357 4.340 0.000 0.000 0.202 63 Q C 2.079 177.950 176.000 -0.214 0.000 0.980 63 Q CA 1.383 57.013 55.803 -0.288 0.000 0.840 63 Q CB -0.625 28.024 28.738 -0.148 0.000 0.898 63 Q HN 0.401 nan 8.270 nan 0.000 0.424 64 A N 0.627 123.453 122.820 0.011 0.000 1.902 64 A HA -0.172 4.148 4.320 0.000 0.000 0.217 64 A C 2.129 179.864 177.584 0.253 0.000 1.181 64 A CA 1.424 53.614 52.037 0.255 0.000 0.623 64 A CB -0.680 18.529 19.000 0.349 0.000 0.818 64 A HN 0.337 nan 8.150 nan 0.000 0.443 65 L N -1.766 119.402 121.223 -0.093 0.000 2.093 65 L HA -0.100 4.240 4.340 0.000 0.000 0.208 65 L C 2.263 179.065 176.870 -0.113 0.000 1.085 65 L CA 2.124 56.756 54.840 -0.346 0.000 0.755 65 L CB -0.892 40.666 42.059 -0.833 0.000 0.904 65 L HN 0.534 nan 8.230 nan 0.000 0.435 66 Y N -0.895 119.260 120.300 -0.242 0.000 2.128 66 Y HA -0.320 4.230 4.550 0.000 0.000 0.284 66 Y C 2.143 178.008 175.900 -0.058 0.000 1.154 66 Y CA 2.064 60.032 58.100 -0.220 0.000 1.149 66 Y CB -0.355 37.874 38.460 -0.385 0.000 0.976 66 Y HN 0.194 nan 8.280 nan 0.000 0.505 67 F N -1.363 118.700 119.950 0.190 0.000 2.234 67 F HA -0.145 4.382 4.527 0.000 0.000 0.299 67 F C 2.241 178.084 175.800 0.073 0.000 1.087 67 F CA 0.892 58.969 58.000 0.129 0.000 1.340 67 F CB -1.562 37.563 39.000 0.208 0.000 1.031 67 F HN 0.205 nan 8.300 nan 0.000 0.500 68 Y N 1.019 121.430 120.300 0.185 0.000 2.224 68 Y HA -0.231 4.319 4.550 0.000 0.000 0.289 68 Y C 2.317 178.207 175.900 -0.017 0.000 1.146 68 Y CA 2.121 60.280 58.100 0.099 0.000 1.182 68 Y CB -0.725 37.797 38.460 0.103 0.000 0.983 68 Y HN -0.018 nan 8.280 nan 0.000 0.524 69 T N -1.051 113.419 114.554 -0.139 0.000 2.812 69 T HA -0.147 4.203 4.350 0.000 0.000 0.264 69 T C 1.891 176.428 174.700 -0.272 0.000 1.042 69 T CA 2.016 63.961 62.100 -0.260 0.000 1.140 69 T CB -0.728 68.005 68.868 -0.226 0.000 0.870 69 T HN 0.614 nan 8.240 nan 0.000 0.445 70 T N -0.625 113.775 114.554 -0.257 0.000 2.942 70 T HA 0.249 4.599 4.350 0.000 0.000 0.265 70 T C 2.002 176.631 174.700 -0.118 0.000 1.062 70 T CA 1.117 63.100 62.100 -0.194 0.000 1.139 70 T CB -0.652 68.109 68.868 -0.177 0.000 0.883 70 T HN 0.581 nan 8.240 nan 0.000 0.468 71 G N 2.007 110.749 108.800 -0.096 0.000 2.148 71 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 71 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 71 G C -0.055 174.824 174.900 -0.035 0.000 0.981 71 G CA 0.239 45.291 45.100 -0.080 0.000 0.670 71 G HN 1.104 nan 8.290 nan 0.000 0.528 72 Q N 0.563 120.356 119.800 -0.010 0.000 2.373 72 Q HA 0.522 4.862 4.340 0.000 0.000 0.255 72 Q C -2.370 173.585 176.000 -0.075 0.000 0.980 72 Q CA -1.625 54.160 55.803 -0.029 0.000 0.882 72 Q CB 1.045 29.783 28.738 -0.000 0.000 1.249 72 Q HN 0.287 nan 8.270 nan 0.000 0.438 73 P HA 0.011 nan 4.420 nan 0.000 0.271 73 P C -0.516 176.697 177.300 -0.145 0.000 1.226 73 P CA -0.055 62.998 63.100 -0.078 0.000 0.765 73 P CB 0.984 32.656 31.700 -0.047 0.000 0.835 74 V N 1.444 121.258 119.914 -0.166 0.000 3.156 74 V HA 0.667 4.787 4.120 0.000 0.000 0.311 74 V C -0.241 175.790 176.094 -0.105 0.000 1.208 74 V CA -1.505 60.652 62.300 -0.239 0.000 1.063 74 V CB 2.174 33.674 31.823 -0.537 0.000 1.098 74 V HN 0.437 nan 8.190 nan 0.000 0.452 75 R N 1.236 121.687 120.500 -0.082 0.000 2.294 75 R HA 0.606 4.946 4.340 0.000 0.000 0.319 75 R C -1.227 175.048 176.300 -0.041 0.000 0.984 75 R CA -0.729 55.315 56.100 -0.094 0.000 0.861 75 R CB 1.171 31.353 30.300 -0.197 0.000 1.104 75 R HN 0.755 nan 8.270 nan 0.000 0.451 76 I N 5.902 126.462 120.570 -0.016 0.000 2.304 76 I HA 0.179 4.349 4.170 0.000 0.000 0.291 76 I C -0.544 175.590 176.117 0.029 0.000 1.018 76 I CA -0.592 60.750 61.300 0.071 0.000 1.260 76 I CB 0.588 38.628 38.000 0.068 0.000 1.390 76 I HN 0.620 nan 8.210 nan 0.000 0.475 77 Y N 7.403 127.741 120.300 0.062 0.000 2.320 77 Y HA 0.433 4.984 4.550 0.000 0.000 0.334 77 Y C 0.089 175.966 175.900 -0.039 0.000 1.055 77 Y CA -0.438 57.637 58.100 -0.042 0.000 1.143 77 Y CB 1.103 39.473 38.460 -0.150 0.000 1.193 77 Y HN 0.515 nan 8.280 nan 0.000 0.477 78 Y N -0.664 119.592 120.300 -0.074 0.000 2.562 78 Y HA 0.626 5.177 4.550 0.000 0.000 0.345 78 Y C -1.315 174.461 175.900 -0.207 0.000 1.045 78 Y CA -1.557 56.435 58.100 -0.179 0.000 1.028 78 Y CB 1.608 39.975 38.460 -0.156 0.000 1.297 78 Y HN 0.540 nan 8.280 nan 0.000 0.463 79 E N 4.858 124.943 120.200 -0.191 0.000 2.155 79 E HA 0.431 4.781 4.350 0.000 0.000 0.264 79 E C -2.822 173.765 176.600 -0.023 0.000 0.886 79 E CA -2.747 53.555 56.400 -0.164 0.000 0.752 79 E CB 1.852 31.467 29.700 -0.142 0.000 1.133 79 E HN 0.476 nan 8.360 nan 0.000 0.414 80 P HA 0.142 nan 4.420 nan 0.000 0.274 80 P C 0.448 177.739 177.300 -0.015 0.000 1.237 80 P CA 0.462 63.609 63.100 0.078 0.000 0.793 80 P CB 0.828 32.615 31.700 0.144 0.000 0.977 81 G N 0.320 109.104 108.800 -0.026 0.000 2.160 81 G HA2 -0.236 3.724 3.960 0.000 0.000 0.251 81 G HA3 -0.236 3.724 3.960 0.000 0.000 0.251 81 G C 0.623 175.462 174.900 -0.101 0.000 1.008 81 G CA 0.170 45.249 45.100 -0.035 0.000 0.724 81 G HN 0.375 nan 8.290 nan 0.000 0.514 82 V N -1.307 118.453 119.914 -0.257 0.000 2.374 82 V HA 0.179 4.299 4.120 0.000 0.000 0.241 82 V C 1.530 177.394 176.094 -0.384 0.000 1.034 82 V CA 1.472 63.498 62.300 -0.457 0.000 1.037 82 V CB -0.321 31.006 31.823 -0.828 0.000 0.682 82 V HN 0.460 nan 8.190 nan 0.000 0.463 83 W N 0.830 122.142 121.300 0.020 0.000 2.287 83 W HA 0.426 5.086 4.660 0.000 0.000 0.313 83 W C 1.094 177.621 176.519 0.012 0.000 1.267 83 W CA 0.097 57.413 57.345 -0.049 0.000 1.201 83 W CB 0.398 29.801 29.460 -0.094 0.000 1.196 83 W HN 0.108 nan 8.180 nan 0.000 0.536 84 T N -1.806 112.887 114.554 0.231 0.000 2.975 84 T HA 0.003 4.353 4.350 0.000 0.000 0.261 84 T C -0.043 174.767 174.700 0.182 0.000 0.984 84 T CA -0.223 61.974 62.100 0.161 0.000 0.911 84 T CB -0.480 68.451 68.868 0.105 0.000 1.127 84 T HN 0.226 nan 8.240 nan 0.000 0.514 85 Y N 4.697 125.032 120.300 0.059 0.000 2.713 85 Y HA 0.273 4.823 4.550 0.000 0.000 0.341 85 Y C -1.791 174.178 175.900 0.115 0.000 1.167 85 Y CA -2.716 55.418 58.100 0.056 0.000 1.503 85 Y CB 0.737 39.200 38.460 0.005 0.000 1.199 85 Y HN 0.003 nan 8.280 nan 0.000 0.525 86 P HA -0.164 nan 4.420 nan 0.000 0.215 86 P C -1.340 175.818 177.300 -0.237 0.000 1.157 86 P CA 1.986 64.967 63.100 -0.198 0.000 0.874 86 P CB -0.576 31.014 31.700 -0.184 0.000 0.790 87 P HA -0.146 nan 4.420 nan 0.000 0.218 87 P C 1.483 178.734 177.300 -0.081 0.000 1.149 87 P CA 0.966 63.912 63.100 -0.257 0.000 0.817 87 P CB -0.490 31.031 31.700 -0.299 0.000 0.785 88 F N 0.327 120.199 119.950 -0.130 0.000 2.084 88 F HA -0.199 4.328 4.527 0.000 0.000 0.296 88 F C 2.017 177.794 175.800 -0.037 0.000 1.111 88 F CA 1.362 59.353 58.000 -0.015 0.000 1.224 88 F CB -0.699 38.344 39.000 0.071 0.000 0.991 88 F HN -0.324 nan 8.300 nan 0.000 0.471 89 V N 0.978 121.050 119.914 0.263 0.000 2.287 89 V HA -0.354 3.766 4.120 0.000 0.000 0.248 89 V C 2.469 178.566 176.094 0.006 0.000 1.053 89 V CA 2.354 64.755 62.300 0.168 0.000 1.027 89 V CB -0.902 31.014 31.823 0.154 0.000 0.646 89 V HN 0.332 nan 8.190 nan 0.000 0.447 90 K N 0.356 120.736 120.400 -0.034 0.000 2.002 90 K HA -0.190 4.130 4.320 0.000 0.000 0.209 90 K C 2.151 178.692 176.600 -0.098 0.000 1.048 90 K CA 1.800 58.049 56.287 -0.063 0.000 0.930 90 K CB -0.318 32.140 32.500 -0.069 0.000 0.714 90 K HN 0.439 nan 8.250 nan 0.000 0.438 91 A N 0.322 123.056 122.820 -0.143 0.000 2.016 91 A HA 0.051 4.371 4.320 0.000 0.000 0.217 91 A C 1.639 179.080 177.584 -0.238 0.000 1.162 91 A CA 0.902 52.830 52.037 -0.181 0.000 0.662 91 A CB 0.001 18.883 19.000 -0.196 0.000 0.812 91 A HN 0.279 nan 8.150 nan 0.000 0.450 92 L N -3.682 117.361 121.223 -0.300 0.000 3.660 92 L HA 0.417 4.757 4.340 0.000 0.000 0.198 92 L C 0.602 177.374 176.870 -0.163 0.000 1.268 92 L CA 0.500 55.152 54.840 -0.314 0.000 1.618 92 L CB 0.601 42.295 42.059 -0.608 0.000 1.863 92 L HN 0.184 nan 8.230 nan 0.000 0.860 93 T N -2.075 112.431 114.554 -0.080 0.000 2.775 93 T HA 0.172 4.522 4.350 0.000 0.000 0.320 93 T C -0.037 174.848 174.700 0.308 0.000 1.597 93 T CA 0.124 62.265 62.100 0.067 0.000 1.022 93 T CB 1.331 70.210 68.868 0.018 0.000 1.485 93 T HN 0.335 nan 8.240 nan 0.000 0.494 94 S N 1.654 117.497 115.700 0.237 0.000 2.524 94 S HA 0.178 4.648 4.470 0.000 0.000 0.216 94 S C 0.484 175.154 174.600 0.117 0.000 0.987 94 S CA -0.166 58.193 58.200 0.265 0.000 0.909 94 S CB -0.286 62.984 63.200 0.117 0.000 0.781 94 S HN 0.610 nan 8.310 nan 0.000 0.521 95 N N 3.336 122.118 118.700 0.136 0.000 2.452 95 N HA 0.421 5.162 4.740 0.000 0.000 0.266 95 N C -0.366 175.215 175.510 0.118 0.000 1.209 95 N CA 0.344 53.424 53.050 0.050 0.000 0.929 95 N CB 1.066 39.530 38.487 -0.039 0.000 1.063 95 N HN 0.508 nan 8.380 nan 0.000 0.472 96 A N 2.417 125.145 122.820 -0.153 0.000 2.366 96 A HA 0.298 4.618 4.320 0.000 0.000 0.272 96 A C 0.121 177.667 177.584 -0.065 0.000 1.135 96 A CA -0.611 51.386 52.037 -0.066 0.000 0.804 96 A CB 0.210 18.949 19.000 -0.435 0.000 1.064 96 A HN 0.645 nan 8.150 nan 0.000 0.499 97 L N 4.046 125.292 121.223 0.038 0.000 2.361 97 L HA 0.360 4.700 4.340 0.000 0.000 0.278 97 L C 0.915 177.697 176.870 -0.146 0.000 1.113 97 L CA 0.689 55.517 54.840 -0.020 0.000 0.849 97 L CB 1.254 43.320 42.059 0.011 0.000 1.155 97 L HN 0.742 nan 8.230 nan 0.000 0.452 98 V N 1.997 121.744 119.914 -0.278 0.000 3.432 98 V HA 0.801 4.921 4.120 0.000 0.000 0.298 98 V C 0.472 176.409 176.094 -0.261 0.000 1.464 98 V CA 0.516 62.466 62.300 -0.583 0.000 1.046 98 V CB -0.151 30.802 31.823 -1.450 0.000 0.887 98 V HN 0.923 nan 8.190 nan 0.000 0.441 99 G N -0.057 108.722 108.800 -0.036 0.000 2.387 99 G HA2 0.582 4.542 3.960 0.000 0.000 0.294 99 G HA3 0.582 4.542 3.960 0.000 0.000 0.294 99 G C -2.066 173.029 174.900 0.324 0.000 1.509 99 G CA -0.684 44.423 45.100 0.011 0.000 0.806 99 G HN 0.264 nan 8.290 nan 0.000 0.546 100 L N 0.043 121.465 121.223 0.332 0.000 2.434 100 L HA 0.837 5.178 4.340 0.000 0.000 0.260 100 L C -0.213 176.925 176.870 0.446 0.000 0.983 100 L CA -0.844 54.261 54.840 0.443 0.000 0.820 100 L CB 2.653 45.012 42.059 0.499 0.000 1.361 100 L HN 0.607 nan 8.230 nan 0.000 0.410 101 S N -0.515 115.406 115.700 0.367 0.000 2.541 101 S HA 0.513 4.984 4.470 0.000 0.000 0.271 101 S C -0.600 174.046 174.600 0.077 0.000 1.133 101 S CA -0.722 57.663 58.200 0.309 0.000 0.876 101 S CB 2.167 65.572 63.200 0.341 0.000 1.105 101 S HN 0.715 nan 8.310 nan 0.000 0.470 102 T N -0.469 114.163 114.554 0.130 0.000 2.860 102 T HA 0.558 4.908 4.350 0.000 0.000 0.299 102 T C 0.071 174.798 174.700 0.045 0.000 1.045 102 T CA -0.373 61.724 62.100 -0.006 0.000 1.071 102 T CB -0.055 68.873 68.868 0.100 0.000 0.985 102 T HN 0.576 nan 8.240 nan 0.000 0.537 103 c N 2.155 120.748 118.600 -0.012 0.000 2.561 103 c HA 0.644 5.214 4.570 0.000 0.000 0.319 103 c C 2.027 176.126 174.090 0.014 0.000 1.198 103 c CA -0.237 56.100 56.329 0.012 0.000 1.665 103 c CB 1.627 44.125 42.510 -0.022 0.000 2.258 103 c HN 1.130 nan 8.230 nan 0.000 0.493 104 T N -1.694 112.876 114.554 0.027 0.000 3.010 104 T HA 0.136 4.486 4.350 0.000 0.000 0.252 104 T C 0.729 175.433 174.700 0.007 0.000 1.047 104 T CA 1.089 63.200 62.100 0.018 0.000 1.140 104 T CB -0.165 68.720 68.868 0.028 0.000 0.885 104 T HN 0.840 nan 8.240 nan 0.000 0.464 105 T N -0.516 114.040 114.554 0.004 0.000 2.693 105 T HA 0.508 4.858 4.350 0.000 0.000 0.278 105 T C 1.359 176.051 174.700 -0.015 0.000 0.994 105 T CA 0.023 62.120 62.100 -0.005 0.000 1.033 105 T CB 1.390 70.255 68.868 -0.004 0.000 1.342 105 T HN 0.084 nan 8.240 nan 0.000 0.538 106 S N -0.432 115.256 115.700 -0.020 0.000 2.481 106 S HA -0.025 4.445 4.470 0.000 0.000 0.231 106 S C 1.614 176.191 174.600 -0.039 0.000 0.996 106 S CA 1.322 59.505 58.200 -0.029 0.000 0.942 106 S CB -1.142 62.041 63.200 -0.029 0.000 0.768 106 S HN 1.073 nan 8.310 nan 0.000 0.520 107 T N -2.456 112.077 114.554 -0.034 0.000 2.954 107 T HA 0.283 4.633 4.350 0.000 0.000 0.252 107 T C 0.045 174.727 174.700 -0.030 0.000 0.983 107 T CA -0.348 61.726 62.100 -0.044 0.000 0.941 107 T CB 0.109 68.950 68.868 -0.045 0.000 1.141 107 T HN 0.143 nan 8.240 nan 0.000 0.500 108 E N 1.332 121.526 120.200 -0.011 0.000 2.113 108 E HA 0.549 4.899 4.350 0.000 0.000 0.273 108 E C -0.845 175.774 176.600 0.032 0.000 0.924 108 E CA -0.387 56.020 56.400 0.012 0.000 0.764 108 E CB 1.305 31.017 29.700 0.021 0.000 1.104 108 E HN 0.395 nan 8.360 nan 0.000 0.406 109 c N 2.249 120.879 118.600 0.050 0.000 2.889 109 c HA 0.438 5.008 4.570 0.000 0.000 0.307 109 c C -0.050 174.150 174.090 0.183 0.000 1.251 109 c CA -1.057 55.329 56.329 0.095 0.000 1.593 109 c CB 0.932 43.467 42.510 0.041 0.000 2.104 109 c HN 0.756 nan 8.230 nan 0.000 0.476 110 F N 2.238 122.229 119.950 0.069 0.000 2.529 110 F HA 0.524 5.051 4.527 0.000 0.000 0.365 110 F C 0.864 176.749 175.800 0.141 0.000 1.102 110 F CA 2.042 60.099 58.000 0.095 0.000 1.271 110 F CB -0.125 38.932 39.000 0.095 0.000 1.120 110 F HN 1.181 nan 8.300 nan 0.000 0.579 111 G N 5.422 113.900 108.800 -0.536 0.000 2.582 111 G HA2 -0.070 3.890 3.960 0.000 0.000 0.222 111 G HA3 -0.070 3.890 3.960 0.000 0.000 0.222 111 G C -2.894 171.949 174.900 -0.096 0.000 1.311 111 G CA -0.686 44.159 45.100 -0.426 0.000 0.915 111 G HN 0.720 nan 8.290 nan 0.000 0.528 112 P HA 0.425 nan 4.420 nan 0.000 0.274 112 P C -0.908 176.420 177.300 0.045 0.000 1.237 112 P CA -0.273 62.804 63.100 -0.037 0.000 0.793 112 P CB 0.598 32.131 31.700 -0.278 0.000 0.977 113 D N 0.963 121.362 120.400 -0.001 0.000 2.304 113 D HA 0.197 4.838 4.640 0.000 0.000 0.247 113 D C 0.326 176.606 176.300 -0.033 0.000 1.089 113 D CA 0.204 54.202 54.000 -0.004 0.000 0.910 113 D CB 0.757 41.544 40.800 -0.021 0.000 1.199 113 D HN 0.273 nan 8.370 nan 0.000 0.426 114 R N 2.086 122.578 120.500 -0.014 0.000 2.352 114 R HA 0.249 4.589 4.340 0.000 0.000 0.304 114 R C -0.840 175.401 176.300 -0.097 0.000 1.104 114 R CA -0.656 55.407 56.100 -0.062 0.000 0.991 114 R CB 0.192 30.504 30.300 0.020 0.000 1.140 114 R HN 0.473 nan 8.270 nan 0.000 0.540 115 K N 2.686 123.039 120.400 -0.079 0.000 2.542 115 K HA 0.358 4.678 4.320 0.000 0.000 0.259 115 K C -0.960 175.613 176.600 -0.045 0.000 0.932 115 K CA -1.115 55.132 56.287 -0.067 0.000 0.820 115 K CB 1.975 34.442 32.500 -0.056 0.000 1.345 115 K HN 0.111 nan 8.250 nan 0.000 0.432 116 K N 0.000 120.377 120.400 -0.038 0.000 2.780 116 K HA 0.000 4.320 4.320 0.000 0.000 0.191 116 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 116 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543