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 3m5i_1_F DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGLING WYGFRHQNAQ GEGTAADYKS TQSAIDQITG DATA SEQUENCE KLNRLIGKTN QQFELIDNEF NEIEQQIGNV INWTRDAMTE IWSYNAELLV DATA SEQUENCE AMENQHTIDL ADSEMSKLYE RVKKQLRENA EEDGTGCFEI FHKcDDQcME DATA SEQUENCE SIRNNTYDHT QYRTESLQNR I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.011 3.960 0.084 0.000 0.244 1 G C 0.000 174.917 174.900 0.029 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 L N 0.165 121.414 121.223 0.043 0.000 2.103 2 L HA -0.094 4.297 4.340 0.084 0.000 0.215 2 L C 2.418 179.193 176.870 -0.158 0.000 1.080 2 L CA 1.578 56.386 54.840 -0.053 0.000 0.764 2 L CB -0.331 41.687 42.059 -0.069 0.000 0.890 2 L HN 0.276 nan 8.230 nan 0.000 0.435 3 F N -1.143 118.801 119.950 -0.010 0.000 2.698 3 F HA 0.171 4.731 4.527 0.055 0.000 0.295 3 F C 1.874 177.681 175.800 0.011 0.000 1.124 3 F CA 0.744 58.746 58.000 0.002 0.000 1.426 3 F CB 0.132 39.128 39.000 -0.006 0.000 1.120 3 F HN 0.150 nan 8.300 nan 0.000 0.583 4 G N -0.054 108.808 108.800 0.103 0.000 2.179 4 G HA2 -0.314 3.697 3.960 0.084 0.000 0.260 4 G HA3 -0.314 3.697 3.960 0.084 0.000 0.260 4 G C 1.124 175.973 174.900 -0.085 0.000 0.977 4 G CA 0.482 45.618 45.100 0.060 0.000 0.641 4 G HN 0.575 nan 8.290 nan 0.000 0.533 5 A N -0.169 122.496 122.820 -0.258 0.000 1.896 5 A HA 0.652 5.023 4.320 0.084 0.000 0.213 5 A C 1.202 178.405 177.584 -0.636 0.000 1.306 5 A CA 0.864 52.391 52.037 -0.850 0.000 0.626 5 A CB -0.018 18.621 19.000 -0.601 0.000 0.994 5 A HN 0.723 nan 8.150 nan 0.000 0.475 6 I N 0.522 120.885 120.570 -0.346 0.000 2.517 6 I HA 0.267 4.488 4.170 0.084 0.000 0.285 6 I C 1.102 177.093 176.117 -0.210 0.000 1.106 6 I CA 0.642 61.784 61.300 -0.263 0.000 1.402 6 I CB 0.624 38.523 38.000 -0.168 0.000 1.399 6 I HN 0.611 nan 8.210 nan 0.000 0.535 7 A N 4.550 127.242 122.820 -0.213 0.000 2.822 7 A HA -0.151 4.220 4.320 0.084 0.000 0.287 7 A C 0.857 178.359 177.584 -0.138 0.000 1.479 7 A CA 0.990 52.934 52.037 -0.155 0.000 0.779 7 A CB -1.990 16.940 19.000 -0.116 0.000 1.022 7 A HN 1.032 nan 8.150 nan 0.000 0.532 8 G N -1.059 107.624 108.800 -0.194 0.000 2.825 8 G HA2 0.489 4.499 3.960 0.084 0.000 0.191 8 G HA3 0.489 4.499 3.960 0.084 0.000 0.191 8 G C 0.690 175.532 174.900 -0.097 0.000 1.708 8 G CA 0.396 45.416 45.100 -0.134 0.000 0.813 8 G HN 1.169 nan 8.290 nan 0.000 0.799 9 F N 0.876 120.760 119.950 -0.110 0.000 2.512 9 F HA 0.500 5.082 4.527 0.092 0.000 0.296 9 F C 0.796 176.518 175.800 -0.131 0.000 1.110 9 F CA -0.619 57.309 58.000 -0.120 0.000 1.446 9 F CB -0.263 38.648 39.000 -0.147 0.000 1.092 9 F HN -0.118 nan 8.300 nan 0.000 0.554 10 I N 2.573 122.835 120.570 -0.514 0.000 2.337 10 I HA 0.047 4.268 4.170 0.084 0.000 0.291 10 I C 1.147 177.131 176.117 -0.222 0.000 1.046 10 I CA -0.335 60.762 61.300 -0.337 0.000 1.324 10 I CB 0.962 38.670 38.000 -0.488 0.000 1.409 10 I HN 0.158 nan 8.210 nan 0.000 0.494 11 E N 5.702 125.829 120.200 -0.122 0.000 2.007 11 E HA -0.178 4.223 4.350 0.084 0.000 0.203 11 E C 0.186 176.711 176.600 -0.126 0.000 1.020 11 E CA 1.468 57.816 56.400 -0.087 0.000 0.845 11 E CB -0.122 29.559 29.700 -0.030 0.000 0.779 11 E HN 0.783 nan 8.360 nan 0.000 0.466 12 N N -0.620 117.986 118.700 -0.157 0.000 2.853 12 N HA 0.280 5.071 4.740 0.084 0.000 0.258 12 N C 0.106 175.414 175.510 -0.337 0.000 1.444 12 N CA -0.209 52.729 53.050 -0.187 0.000 0.837 12 N CB 0.907 39.335 38.487 -0.097 0.000 1.489 12 N HN 0.057 nan 8.380 nan 0.000 0.529 13 G N -1.152 107.463 108.800 -0.308 0.000 2.553 13 G HA2 0.397 4.408 3.960 0.084 0.000 0.278 13 G HA3 0.397 4.408 3.960 0.084 0.000 0.278 13 G C -1.123 173.589 174.900 -0.314 0.000 1.349 13 G CA -0.519 44.331 45.100 -0.416 0.000 1.037 13 G HN 0.447 nan 8.290 nan 0.000 0.508 14 W N 0.081 121.340 121.300 -0.068 0.000 2.499 14 W HA 0.406 5.118 4.660 0.086 0.000 0.320 14 W C 0.549 177.033 176.519 -0.059 0.000 1.010 14 W CA -0.984 56.330 57.345 -0.052 0.000 1.267 14 W CB 0.865 30.304 29.460 -0.035 0.000 1.316 14 W HN 0.752 nan 8.180 nan 0.000 0.431 15 E N 1.113 121.403 120.200 0.151 0.000 2.409 15 E HA -0.075 4.325 4.350 0.084 0.000 0.198 15 E C 1.895 178.532 176.600 0.062 0.000 1.024 15 E CA 0.821 57.259 56.400 0.063 0.000 0.861 15 E CB 0.325 30.044 29.700 0.032 0.000 0.788 15 E HN 0.605 nan 8.360 nan 0.000 0.521 16 G N 0.896 109.749 108.800 0.089 0.000 2.683 16 G HA2 -0.069 3.942 3.960 0.084 0.000 0.213 16 G HA3 -0.069 3.942 3.960 0.084 0.000 0.213 16 G C 0.676 175.611 174.900 0.058 0.000 1.142 16 G CA -0.339 44.786 45.100 0.042 0.000 0.793 16 G HN 0.100 nan 8.290 nan 0.000 0.534 17 L N 2.708 124.008 121.223 0.129 0.000 2.415 17 L HA 0.353 4.744 4.340 0.084 0.000 0.269 17 L C 1.507 178.430 176.870 0.088 0.000 1.244 17 L CA -0.416 54.511 54.840 0.144 0.000 1.113 17 L CB -0.329 41.897 42.059 0.279 0.000 1.352 17 L HN 0.332 nan 8.230 nan 0.000 0.433 18 I N -0.502 120.107 120.570 0.066 0.000 3.228 18 I HA 0.071 4.291 4.170 0.084 0.000 0.279 18 I C 1.402 177.560 176.117 0.069 0.000 1.221 18 I CA 0.534 61.865 61.300 0.052 0.000 1.458 18 I CB -0.332 37.690 38.000 0.036 0.000 1.105 18 I HN 0.478 nan 8.210 nan 0.000 0.445 19 N N 2.325 121.075 118.700 0.084 0.000 2.520 19 N HA 0.124 4.914 4.740 0.084 0.000 0.185 19 N C 0.780 176.359 175.510 0.115 0.000 1.068 19 N CA 1.071 54.179 53.050 0.096 0.000 0.911 19 N CB -0.201 38.346 38.487 0.100 0.000 0.961 19 N HN 0.599 nan 8.380 nan 0.000 0.446 20 G N -1.693 107.186 108.800 0.131 0.000 2.427 20 G HA2 0.250 4.261 3.960 0.084 0.000 0.306 20 G HA3 0.250 4.261 3.960 0.084 0.000 0.306 20 G C -1.034 173.990 174.900 0.206 0.000 1.280 20 G CA -0.615 44.584 45.100 0.165 0.000 0.837 20 G HN 0.031 nan 8.290 nan 0.000 0.482 21 W N -0.259 120.927 121.300 -0.191 0.000 2.539 21 W HA 0.385 5.092 4.660 0.080 0.000 0.299 21 W C 0.416 176.598 176.519 -0.561 0.000 1.165 21 W CA 0.609 57.681 57.345 -0.455 0.000 1.400 21 W CB -0.255 28.790 29.460 -0.692 0.000 1.123 21 W HN 0.342 nan 8.180 nan 0.000 0.533 22 Y N -0.591 119.819 120.300 0.184 0.000 2.446 22 Y HA 0.689 5.296 4.550 0.095 0.000 0.345 22 Y C 0.698 176.618 175.900 0.033 0.000 0.984 22 Y CA -0.841 57.285 58.100 0.043 0.000 1.058 22 Y CB 1.729 40.185 38.460 -0.008 0.000 1.220 22 Y HN -0.139 nan 8.280 nan 0.000 0.455 23 G N 1.037 109.926 108.800 0.148 0.000 2.600 23 G HA2 0.631 4.641 3.960 0.084 0.000 0.293 23 G HA3 0.631 4.641 3.960 0.084 0.000 0.293 23 G C -2.251 172.686 174.900 0.062 0.000 1.408 23 G CA -0.900 44.277 45.100 0.129 0.000 0.782 23 G HN 0.297 nan 8.290 nan 0.000 0.482 24 F N -0.202 119.933 119.950 0.309 0.000 2.480 24 F HA 0.760 5.336 4.527 0.082 0.000 0.329 24 F C 0.620 176.523 175.800 0.171 0.000 1.091 24 F CA -0.798 57.366 58.000 0.273 0.000 0.972 24 F CB 2.456 41.574 39.000 0.196 0.000 1.150 24 F HN 0.346 nan 8.300 nan 0.000 0.467 25 R N 3.149 123.820 120.500 0.286 0.000 2.467 25 R HA 0.248 4.638 4.340 0.084 0.000 0.299 25 R C -1.123 175.206 176.300 0.048 0.000 1.120 25 R CA -0.579 55.506 56.100 -0.025 0.000 0.940 25 R CB 0.453 30.513 30.300 -0.401 0.000 1.161 25 R HN 0.867 nan 8.270 nan 0.000 0.506 26 H N 2.161 121.247 119.070 0.026 0.000 2.467 26 H HA 0.371 4.976 4.556 0.083 0.000 0.331 26 H C -1.227 174.085 175.328 -0.027 0.000 1.120 26 H CA -0.794 55.259 56.048 0.008 0.000 1.270 26 H CB 2.140 31.897 29.762 -0.008 0.000 1.466 26 H HN 0.408 nan 8.280 nan 0.000 0.504 27 Q N 2.465 122.296 119.800 0.052 0.000 2.337 27 Q HA 0.291 4.681 4.340 0.084 0.000 0.270 27 Q C -0.829 175.191 176.000 0.033 0.000 1.043 27 Q CA -0.520 55.283 55.803 -0.000 0.000 0.794 27 Q CB 1.737 30.457 28.738 -0.030 0.000 1.281 27 Q HN 0.999 nan 8.270 nan 0.000 0.446 28 N N 0.809 119.529 118.700 0.033 0.000 3.622 28 N HA 0.325 5.115 4.740 0.084 0.000 0.352 28 N C -0.211 175.304 175.510 0.008 0.000 1.559 28 N CA 0.011 53.070 53.050 0.015 0.000 0.801 28 N CB -0.382 38.120 38.487 0.024 0.000 2.399 28 N HN 0.381 nan 8.380 nan 0.000 0.545 29 A N -0.810 122.014 122.820 0.007 0.000 2.019 29 A HA -0.059 4.312 4.320 0.084 0.000 0.219 29 A C 0.528 178.119 177.584 0.012 0.000 1.164 29 A CA 1.328 53.369 52.037 0.007 0.000 0.644 29 A CB -0.725 18.279 19.000 0.008 0.000 0.805 29 A HN 0.594 nan 8.150 nan 0.000 0.449 30 Q N -0.261 119.555 119.800 0.025 0.000 2.788 30 Q HA 0.474 4.864 4.340 0.084 0.000 0.278 30 Q C 0.596 176.615 176.000 0.031 0.000 1.126 30 Q CA 0.089 55.909 55.803 0.029 0.000 1.017 30 Q CB 0.567 29.327 28.738 0.036 0.000 1.219 30 Q HN 0.688 nan 8.270 nan 0.000 0.503 31 G N 0.877 109.680 108.800 0.005 0.000 2.633 31 G HA2 -0.330 3.680 3.960 0.084 0.000 0.263 31 G HA3 -0.330 3.680 3.960 0.084 0.000 0.263 31 G C 0.057 174.921 174.900 -0.059 0.000 1.310 31 G CA -0.060 45.026 45.100 -0.023 0.000 0.914 31 G HN 0.525 nan 8.290 nan 0.000 0.569 32 E N -0.097 120.035 120.200 -0.115 0.000 4.452 32 E HA 0.497 4.898 4.350 0.084 0.000 0.538 32 E C 0.713 177.066 176.600 -0.411 0.000 0.919 32 E CA 0.377 56.641 56.400 -0.226 0.000 3.456 32 E CB 0.292 29.872 29.700 -0.199 0.000 2.092 32 E HN 2.219 nan 8.360 nan 0.000 0.530 33 G N 0.336 108.862 108.800 -0.457 0.000 2.677 33 G HA2 0.046 4.057 3.960 0.084 0.000 0.321 33 G HA3 0.046 4.057 3.960 0.084 0.000 0.321 33 G C -1.033 173.628 174.900 -0.397 0.000 1.449 33 G CA -0.325 44.488 45.100 -0.478 0.000 1.064 33 G HN 0.363 nan 8.290 nan 0.000 0.627 34 T N 0.545 114.995 114.554 -0.173 0.000 2.841 34 T HA 0.910 5.311 4.350 0.084 0.000 0.283 34 T C 0.108 174.843 174.700 0.058 0.000 1.000 34 T CA 0.134 62.181 62.100 -0.087 0.000 0.977 34 T CB 1.985 70.739 68.868 -0.190 0.000 0.979 34 T HN 1.956 nan 8.240 nan 0.000 0.446 35 A N 1.780 124.704 122.820 0.173 0.000 2.437 35 A HA 0.853 5.223 4.320 0.084 0.000 0.293 35 A C -0.024 177.749 177.584 0.316 0.000 1.038 35 A CA -0.844 51.323 52.037 0.217 0.000 0.708 35 A CB 0.992 20.115 19.000 0.206 0.000 1.251 35 A HN 1.127 nan 8.150 nan 0.000 0.409 36 A N 1.319 124.295 122.820 0.261 0.000 2.366 36 A HA 0.543 4.914 4.320 0.084 0.000 0.250 36 A C -0.010 177.785 177.584 0.351 0.000 1.099 36 A CA 0.351 52.556 52.037 0.279 0.000 0.794 36 A CB 0.146 19.273 19.000 0.211 0.000 1.056 36 A HN 0.882 nan 8.150 nan 0.000 0.499 37 D N -2.183 118.418 120.400 0.334 0.000 2.248 37 D HA 0.427 5.117 4.640 0.084 0.000 0.246 37 D C 0.186 176.655 176.300 0.282 0.000 1.027 37 D CA -0.356 53.866 54.000 0.371 0.000 0.853 37 D CB 0.839 41.875 40.800 0.393 0.000 1.243 37 D HN 0.424 nan 8.370 nan 0.000 0.462 38 Y N 3.694 124.087 120.300 0.155 0.000 2.170 38 Y HA 0.039 4.639 4.550 0.083 0.000 0.280 38 Y C 2.327 178.270 175.900 0.071 0.000 1.097 38 Y CA 1.565 59.719 58.100 0.090 0.000 1.087 38 Y CB -0.078 38.420 38.460 0.065 0.000 1.016 38 Y HN 0.449 nan 8.280 nan 0.000 0.485 39 K N 0.145 120.743 120.400 0.330 0.000 2.090 39 K HA -0.312 4.058 4.320 0.084 0.000 0.218 39 K C 2.065 178.694 176.600 0.050 0.000 1.055 39 K CA 2.900 59.304 56.287 0.195 0.000 0.941 39 K CB -0.633 31.969 32.500 0.169 0.000 0.722 39 K HN 0.550 nan 8.250 nan 0.000 0.458 40 S N -0.747 114.997 115.700 0.073 0.000 2.406 40 S HA -0.066 4.454 4.470 0.084 0.000 0.228 40 S C 2.021 176.703 174.600 0.136 0.000 1.020 40 S CA 1.419 59.647 58.200 0.046 0.000 0.965 40 S CB -0.397 62.787 63.200 -0.027 0.000 0.798 40 S HN 0.362 nan 8.310 nan 0.000 0.488 41 T N 1.953 116.586 114.554 0.132 0.000 2.701 41 T HA -0.081 4.319 4.350 0.084 0.000 0.263 41 T C 1.965 176.404 174.700 -0.434 0.000 1.040 41 T CA 1.705 63.753 62.100 -0.087 0.000 1.147 41 T CB -0.483 68.317 68.868 -0.113 0.000 0.865 41 T HN 0.371 nan 8.240 nan 0.000 0.426 42 Q N 1.323 120.846 119.800 -0.463 0.000 2.030 42 Q HA -0.098 4.293 4.340 0.084 0.000 0.204 42 Q C 2.515 178.321 176.000 -0.323 0.000 0.986 42 Q CA 2.174 57.669 55.803 -0.513 0.000 0.843 42 Q CB -1.013 27.335 28.738 -0.649 0.000 0.904 42 Q HN 0.456 nan 8.270 nan 0.000 0.420 43 S N -0.785 114.799 115.700 -0.194 0.000 2.374 43 S HA -0.230 4.291 4.470 0.084 0.000 0.227 43 S C 1.893 176.402 174.600 -0.151 0.000 1.037 43 S CA 1.702 59.830 58.200 -0.121 0.000 1.024 43 S CB -0.544 62.620 63.200 -0.060 0.000 0.861 43 S HN 0.520 nan 8.310 nan 0.000 0.456 44 A N 1.023 123.724 122.820 -0.199 0.000 1.930 44 A HA 0.131 4.502 4.320 0.084 0.000 0.217 44 A C 2.116 179.465 177.584 -0.392 0.000 1.175 44 A CA 1.361 53.269 52.037 -0.215 0.000 0.627 44 A CB -0.615 18.333 19.000 -0.087 0.000 0.815 44 A HN 0.668 nan 8.150 nan 0.000 0.443 45 I N -0.321 119.877 120.570 -0.620 0.000 2.617 45 I HA -0.125 4.095 4.170 0.084 0.000 0.256 45 I C 1.350 177.319 176.117 -0.246 0.000 1.167 45 I CA 0.709 61.706 61.300 -0.505 0.000 1.469 45 I CB -0.409 37.228 38.000 -0.604 0.000 1.098 45 I HN 0.167 nan 8.210 nan 0.000 0.436 46 D N 1.089 121.364 120.400 -0.208 0.000 2.149 46 D HA -0.199 4.492 4.640 0.084 0.000 0.198 46 D C 2.187 178.445 176.300 -0.070 0.000 0.990 46 D CA 1.349 55.281 54.000 -0.113 0.000 0.839 46 D CB -0.111 40.636 40.800 -0.089 0.000 0.948 46 D HN 0.449 nan 8.370 nan 0.000 0.460 47 Q N -0.314 119.442 119.800 -0.072 0.000 2.062 47 Q HA -0.018 4.372 4.340 0.084 0.000 0.196 47 Q C 2.288 178.287 176.000 -0.003 0.000 0.967 47 Q CA 0.453 56.243 55.803 -0.021 0.000 0.832 47 Q CB 0.055 28.785 28.738 -0.014 0.000 0.899 47 Q HN 0.167 nan 8.270 nan 0.000 0.442 48 I N 0.289 120.848 120.570 -0.019 0.000 2.264 48 I HA -0.290 3.931 4.170 0.084 0.000 0.248 48 I C 2.091 178.218 176.117 0.017 0.000 1.111 48 I CA 1.461 62.775 61.300 0.023 0.000 1.382 48 I CB -0.306 37.739 38.000 0.074 0.000 1.060 48 I HN 0.206 nan 8.210 nan 0.000 0.418 49 T N -0.188 114.359 114.554 -0.012 0.000 2.746 49 T HA -0.127 4.274 4.350 0.084 0.000 0.267 49 T C 2.018 176.721 174.700 0.006 0.000 1.039 49 T CA 1.333 63.429 62.100 -0.007 0.000 1.142 49 T CB -0.993 67.860 68.868 -0.025 0.000 0.866 49 T HN 0.540 nan 8.240 nan 0.000 0.444 50 G N 1.793 110.597 108.800 0.007 0.000 2.469 50 G HA2 -0.281 3.730 3.960 0.084 0.000 0.219 50 G HA3 -0.281 3.730 3.960 0.084 0.000 0.219 50 G C 1.606 176.525 174.900 0.031 0.000 1.150 50 G CA 0.973 46.084 45.100 0.019 0.000 0.763 50 G HN 0.434 nan 8.290 nan 0.000 0.561 51 K N -0.298 120.127 120.400 0.043 0.000 2.057 51 K HA 0.069 4.440 4.320 0.084 0.000 0.207 51 K C 2.549 179.172 176.600 0.037 0.000 1.049 51 K CA 0.830 57.148 56.287 0.051 0.000 0.931 51 K CB -0.253 32.287 32.500 0.068 0.000 0.714 51 K HN 0.283 nan 8.250 nan 0.000 0.440 52 L N 0.693 121.934 121.223 0.030 0.000 2.056 52 L HA -0.180 4.211 4.340 0.084 0.000 0.207 52 L C 1.622 178.503 176.870 0.018 0.000 1.078 52 L CA 1.423 56.277 54.840 0.023 0.000 0.749 52 L CB -0.598 41.473 42.059 0.020 0.000 0.901 52 L HN 0.288 nan 8.230 nan 0.000 0.433 53 N N 0.226 118.936 118.700 0.016 0.000 2.430 53 N HA -0.208 4.582 4.740 0.084 0.000 0.186 53 N C 1.728 177.249 175.510 0.017 0.000 1.032 53 N CA 0.831 53.889 53.050 0.014 0.000 0.893 53 N CB -0.120 38.374 38.487 0.012 0.000 0.957 53 N HN 0.425 nan 8.380 nan 0.000 0.442 54 R N 0.495 121.009 120.500 0.022 0.000 2.246 54 R HA 0.118 4.509 4.340 0.084 0.000 0.199 54 R C 1.312 177.627 176.300 0.025 0.000 0.984 54 R CA 0.551 56.666 56.100 0.025 0.000 1.015 54 R CB 0.021 30.339 30.300 0.029 0.000 0.930 54 R HN 0.199 nan 8.270 nan 0.000 0.475 55 L N 0.422 121.658 121.223 0.022 0.000 2.433 55 L HA 0.314 4.704 4.340 0.084 0.000 0.200 55 L C 0.530 177.405 176.870 0.009 0.000 1.059 55 L CA -0.289 54.562 54.840 0.018 0.000 0.835 55 L CB 0.116 42.187 42.059 0.021 0.000 1.076 55 L HN 0.040 nan 8.230 nan 0.000 0.481 56 I N 1.162 121.736 120.570 0.008 0.000 2.519 56 I HA 0.249 4.470 4.170 0.084 0.000 0.287 56 I C 1.169 177.287 176.117 0.002 0.000 1.047 56 I CA 0.208 61.509 61.300 0.003 0.000 1.381 56 I CB 0.001 38.003 38.000 0.004 0.000 1.417 56 I HN 0.393 nan 8.210 nan 0.000 0.540 57 G N 4.935 113.734 108.800 -0.002 0.000 2.256 57 G HA2 -0.261 3.750 3.960 0.084 0.000 0.272 57 G HA3 -0.261 3.750 3.960 0.084 0.000 0.272 57 G C 0.259 175.160 174.900 0.000 0.000 1.076 57 G CA -0.219 44.880 45.100 -0.001 0.000 0.882 57 G HN 0.659 nan 8.290 nan 0.000 0.497 58 K N 0.226 120.625 120.400 -0.002 0.000 2.202 58 K HA 0.428 4.798 4.320 0.084 0.000 0.264 58 K C 0.575 177.175 176.600 -0.000 0.000 1.010 58 K CA 0.086 56.373 56.287 0.001 0.000 0.940 58 K CB 0.533 33.032 32.500 -0.003 0.000 0.983 58 K HN 0.160 nan 8.250 nan 0.000 0.475 59 T N 3.097 117.654 114.554 0.005 0.000 2.723 59 T HA 0.173 4.574 4.350 0.084 0.000 0.297 59 T C -0.077 174.629 174.700 0.009 0.000 0.925 59 T CA -0.807 61.296 62.100 0.005 0.000 1.030 59 T CB 0.121 68.992 68.868 0.005 0.000 0.905 59 T HN 0.414 nan 8.240 nan 0.000 0.502 60 N N 2.937 121.642 118.700 0.009 0.000 2.463 60 N HA 0.214 5.004 4.740 0.084 0.000 0.270 60 N C 0.177 175.705 175.510 0.030 0.000 1.205 60 N CA -0.609 52.457 53.050 0.027 0.000 0.974 60 N CB 0.887 39.389 38.487 0.024 0.000 1.197 60 N HN 0.584 nan 8.380 nan 0.000 0.504 61 Q N 0.393 120.228 119.800 0.059 0.000 2.306 61 Q HA 0.121 4.511 4.340 0.084 0.000 0.241 61 Q C -0.112 175.835 176.000 -0.088 0.000 0.948 61 Q CA -0.219 55.546 55.803 -0.064 0.000 0.886 61 Q CB 1.156 29.786 28.738 -0.180 0.000 1.227 61 Q HN 0.348 nan 8.270 nan 0.000 0.457 62 Q N 1.369 121.043 119.800 -0.209 0.000 2.293 62 Q HA 0.291 4.682 4.340 0.084 0.000 0.251 62 Q C -1.445 174.338 176.000 -0.362 0.000 0.930 62 Q CA 0.071 55.787 55.803 -0.145 0.000 0.893 62 Q CB 0.573 29.250 28.738 -0.101 0.000 1.215 62 Q HN 0.415 nan 8.270 nan 0.000 0.425 63 F N 1.886 121.833 119.950 -0.006 0.000 2.536 63 F HA 0.284 4.861 4.527 0.084 0.000 0.322 63 F C 0.083 175.881 175.800 -0.004 0.000 1.144 63 F CA -0.769 57.230 58.000 -0.002 0.000 0.924 63 F CB 1.669 40.666 39.000 -0.003 0.000 1.181 63 F HN 0.470 nan 8.300 nan 0.000 0.438 64 E N 2.659 122.944 120.200 0.141 0.000 2.351 64 E HA 0.361 4.762 4.350 0.084 0.000 0.255 64 E C -0.563 176.090 176.600 0.089 0.000 1.188 64 E CA -0.881 55.570 56.400 0.084 0.000 0.940 64 E CB 1.177 30.905 29.700 0.047 0.000 1.094 64 E HN 0.467 nan 8.360 nan 0.000 0.474 65 L N 1.989 123.240 121.223 0.048 0.000 2.416 65 L HA 0.077 4.467 4.340 0.084 0.000 0.272 65 L C 1.128 178.016 176.870 0.028 0.000 1.161 65 L CA 0.291 55.145 54.840 0.025 0.000 0.845 65 L CB 0.353 42.409 42.059 -0.004 0.000 1.119 65 L HN 0.608 nan 8.230 nan 0.000 0.464 66 I N -2.415 118.169 120.570 0.024 0.000 4.323 66 I HA 0.270 4.491 4.170 0.084 0.000 0.328 66 I C 0.367 176.487 176.117 0.005 0.000 1.310 66 I CA -0.227 61.087 61.300 0.024 0.000 1.186 66 I CB 0.412 38.438 38.000 0.043 0.000 1.130 66 I HN 0.406 nan 8.210 nan 0.000 0.411 67 D N 1.959 122.350 120.400 -0.015 0.000 2.511 67 D HA 0.339 5.030 4.640 0.084 0.000 0.276 67 D C -0.561 175.704 176.300 -0.059 0.000 1.220 67 D CA -0.140 53.839 54.000 -0.034 0.000 1.077 67 D CB 0.846 41.615 40.800 -0.051 0.000 1.126 67 D HN 0.083 nan 8.370 nan 0.000 0.583 68 N N 0.567 119.219 118.700 -0.081 0.000 2.478 68 N HA 0.008 4.799 4.740 0.084 0.000 0.291 68 N C -0.000 175.400 175.510 -0.183 0.000 1.090 68 N CA -0.219 52.752 53.050 -0.132 0.000 0.911 68 N CB 1.869 40.318 38.487 -0.065 0.000 1.546 68 N HN 0.380 nan 8.380 nan 0.000 0.500 69 E N 2.457 122.427 120.200 -0.383 0.000 2.072 69 E HA 0.003 4.403 4.350 0.084 0.000 0.190 69 E C 0.605 177.062 176.600 -0.239 0.000 0.982 69 E CA 1.259 57.416 56.400 -0.405 0.000 0.803 69 E CB 0.148 29.441 29.700 -0.678 0.000 0.755 69 E HN 0.652 nan 8.360 nan 0.000 0.453 70 F N -0.197 119.759 119.950 0.009 0.000 2.530 70 F HA 0.179 4.757 4.527 0.084 0.000 0.292 70 F C 0.512 176.317 175.800 0.008 0.000 1.109 70 F CA -0.425 57.580 58.000 0.008 0.000 1.450 70 F CB 0.309 39.313 39.000 0.008 0.000 1.114 70 F HN -0.171 nan 8.300 nan 0.000 0.560 71 N N 1.014 119.798 118.700 0.140 0.000 2.776 71 N HA 0.108 4.899 4.740 0.084 0.000 0.245 71 N C -0.945 174.587 175.510 0.037 0.000 1.121 71 N CA -0.367 52.733 53.050 0.084 0.000 0.852 71 N CB 0.461 38.997 38.487 0.082 0.000 1.142 71 N HN -0.029 nan 8.380 nan 0.000 0.514 72 E N 2.134 122.353 120.200 0.033 0.000 2.820 72 E HA -0.075 4.325 4.350 0.084 0.000 0.251 72 E C 0.090 176.697 176.600 0.013 0.000 0.944 72 E CA 0.088 56.497 56.400 0.015 0.000 0.955 72 E CB 0.111 29.823 29.700 0.020 0.000 0.904 72 E HN 0.558 nan 8.360 nan 0.000 0.513 73 I N 0.544 121.117 120.570 0.005 0.000 3.021 73 I HA 0.299 4.520 4.170 0.084 0.000 0.303 73 I C 0.557 176.679 176.117 0.008 0.000 1.044 73 I CA -0.886 60.418 61.300 0.006 0.000 1.266 73 I CB 0.685 38.687 38.000 0.003 0.000 1.447 73 I HN 0.348 nan 8.210 nan 0.000 0.593 74 E N 2.082 122.286 120.200 0.008 0.000 2.729 74 E HA -0.125 4.275 4.350 0.084 0.000 0.246 74 E C 0.491 177.096 176.600 0.007 0.000 0.984 74 E CA 0.509 56.913 56.400 0.007 0.000 0.951 74 E CB 0.781 30.484 29.700 0.006 0.000 0.914 74 E HN 0.629 nan 8.360 nan 0.000 0.509 75 Q N 2.634 122.438 119.800 0.008 0.000 2.197 75 Q HA -0.273 4.117 4.340 0.084 0.000 0.207 75 Q C 1.882 177.887 176.000 0.009 0.000 0.984 75 Q CA 1.948 57.757 55.803 0.010 0.000 0.869 75 Q CB -0.113 28.631 28.738 0.010 0.000 0.906 75 Q HN 0.523 nan 8.270 nan 0.000 0.426 76 Q N 0.435 120.237 119.800 0.003 0.000 2.014 76 Q HA -0.211 4.179 4.340 0.084 0.000 0.207 76 Q C 1.590 177.590 176.000 -0.001 0.000 0.993 76 Q CA 1.956 57.757 55.803 -0.004 0.000 0.850 76 Q CB -0.320 28.413 28.738 -0.009 0.000 0.916 76 Q HN 0.418 nan 8.270 nan 0.000 0.417 77 I N 0.298 120.870 120.570 0.004 0.000 2.202 77 I HA -0.113 4.107 4.170 0.084 0.000 0.242 77 I C 2.273 178.403 176.117 0.021 0.000 1.091 77 I CA 1.556 62.862 61.300 0.010 0.000 1.368 77 I CB -1.058 36.948 38.000 0.010 0.000 1.058 77 I HN 0.410 nan 8.210 nan 0.000 0.410 78 G N 0.568 109.380 108.800 0.020 0.000 2.459 78 G HA2 -0.293 3.717 3.960 0.084 0.000 0.217 78 G HA3 -0.293 3.717 3.960 0.084 0.000 0.217 78 G C 1.610 176.536 174.900 0.043 0.000 1.183 78 G CA 0.933 46.048 45.100 0.025 0.000 0.776 78 G HN 0.326 nan 8.290 nan 0.000 0.552 79 N N 0.248 118.974 118.700 0.043 0.000 2.205 79 N HA -0.101 4.689 4.740 0.084 0.000 0.186 79 N C 2.297 177.870 175.510 0.105 0.000 1.015 79 N CA 1.049 54.140 53.050 0.068 0.000 0.862 79 N CB -0.183 38.331 38.487 0.045 0.000 0.986 79 N HN 0.216 nan 8.380 nan 0.000 0.429 80 V N 1.441 121.396 119.914 0.068 0.000 2.323 80 V HA -0.140 4.031 4.120 0.084 0.000 0.244 80 V C 2.303 178.486 176.094 0.149 0.000 1.041 80 V CA 1.014 63.364 62.300 0.082 0.000 1.025 80 V CB -0.269 31.566 31.823 0.020 0.000 0.656 80 V HN 0.188 nan 8.190 nan 0.000 0.451 81 I N 0.619 121.248 120.570 0.100 0.000 2.208 81 I HA -0.271 3.950 4.170 0.084 0.000 0.245 81 I C 2.303 178.480 176.117 0.101 0.000 1.097 81 I CA 1.647 63.002 61.300 0.091 0.000 1.363 81 I CB -0.478 37.553 38.000 0.053 0.000 1.051 81 I HN 0.356 nan 8.210 nan 0.000 0.413 82 N N -0.285 118.476 118.700 0.102 0.000 2.244 82 N HA -0.210 4.581 4.740 0.084 0.000 0.183 82 N C 1.329 176.911 175.510 0.121 0.000 1.016 82 N CA 1.024 54.127 53.050 0.088 0.000 0.866 82 N CB -0.364 38.168 38.487 0.075 0.000 0.980 82 N HN 0.437 nan 8.380 nan 0.000 0.430 83 W N 1.710 123.008 121.300 -0.003 0.000 2.381 83 W HA -0.136 4.574 4.660 0.085 0.000 0.321 83 W C 2.234 178.752 176.519 -0.002 0.000 1.196 83 W CA 1.898 59.241 57.345 -0.003 0.000 1.304 83 W CB -0.854 28.604 29.460 -0.004 0.000 1.166 83 W HN -0.094 nan 8.180 nan 0.000 0.473 84 T N 0.657 115.418 114.554 0.344 0.000 2.624 84 T HA -0.366 4.035 4.350 0.084 0.000 0.268 84 T C 1.784 176.482 174.700 -0.003 0.000 1.041 84 T CA 2.204 64.412 62.100 0.180 0.000 1.159 84 T CB -0.623 68.369 68.868 0.206 0.000 0.863 84 T HN 0.205 nan 8.240 nan 0.000 0.434 85 R N 0.923 121.431 120.500 0.013 0.000 2.094 85 R HA -0.162 4.229 4.340 0.084 0.000 0.239 85 R C 2.002 178.261 176.300 -0.067 0.000 1.137 85 R CA 2.135 58.220 56.100 -0.024 0.000 0.943 85 R CB -0.331 29.961 30.300 -0.014 0.000 0.850 85 R HN 0.292 nan 8.270 nan 0.000 0.433 86 D N -0.018 120.317 120.400 -0.109 0.000 2.178 86 D HA -0.091 4.599 4.640 0.084 0.000 0.202 86 D C 1.707 177.870 176.300 -0.228 0.000 0.974 86 D CA 1.378 55.288 54.000 -0.151 0.000 0.841 86 D CB -0.247 40.456 40.800 -0.162 0.000 0.953 86 D HN 0.433 nan 8.370 nan 0.000 0.478 87 A N 0.861 123.461 122.820 -0.368 0.000 1.902 87 A HA -0.166 4.205 4.320 0.084 0.000 0.217 87 A C 2.149 179.602 177.584 -0.218 0.000 1.181 87 A CA 1.213 52.995 52.037 -0.426 0.000 0.623 87 A CB -0.371 18.228 19.000 -0.668 0.000 0.818 87 A HN 0.082 nan 8.150 nan 0.000 0.443 88 M N -0.327 119.203 119.600 -0.117 0.000 2.117 88 M HA -0.114 4.417 4.480 0.084 0.000 0.262 88 M C 2.206 178.565 176.300 0.098 0.000 1.065 88 M CA 2.071 57.373 55.300 0.004 0.000 1.114 88 M CB -1.980 30.668 32.600 0.080 0.000 1.361 88 M HN 0.455 nan 8.290 nan 0.000 0.408 89 T N 0.065 114.649 114.554 0.051 0.000 2.720 89 T HA -0.205 4.196 4.350 0.084 0.000 0.268 89 T C 1.769 176.505 174.700 0.059 0.000 1.037 89 T CA 1.753 63.898 62.100 0.076 0.000 1.144 89 T CB -0.253 68.619 68.868 0.007 0.000 0.864 89 T HN 0.482 nan 8.240 nan 0.000 0.444 90 E N 0.527 120.710 120.200 -0.029 0.000 2.077 90 E HA -0.111 4.290 4.350 0.084 0.000 0.193 90 E C 2.114 178.696 176.600 -0.030 0.000 0.989 90 E CA 0.997 57.370 56.400 -0.045 0.000 0.800 90 E CB -0.206 29.421 29.700 -0.122 0.000 0.746 90 E HN 0.524 nan 8.360 nan 0.000 0.452 91 I N -0.709 119.796 120.570 -0.108 0.000 2.315 91 I HA -0.218 4.003 4.170 0.084 0.000 0.248 91 I C 1.815 177.831 176.117 -0.169 0.000 1.117 91 I CA 0.972 62.148 61.300 -0.207 0.000 1.404 91 I CB -0.368 37.403 38.000 -0.382 0.000 1.071 91 I HN 0.276 nan 8.210 nan 0.000 0.419 92 W N 0.860 122.178 121.300 0.030 0.000 2.443 92 W HA -0.073 4.637 4.660 0.084 0.000 0.296 92 W C 2.881 179.421 176.519 0.034 0.000 1.202 92 W CA 0.616 57.978 57.345 0.029 0.000 1.312 92 W CB -0.348 29.106 29.460 -0.010 0.000 1.120 92 W HN -0.100 nan 8.180 nan 0.000 0.536 93 S N -0.218 115.629 115.700 0.245 0.000 2.400 93 S HA -0.292 4.228 4.470 0.084 0.000 0.232 93 S C 1.403 176.080 174.600 0.128 0.000 1.025 93 S CA 1.631 59.919 58.200 0.147 0.000 0.993 93 S CB -0.816 62.442 63.200 0.097 0.000 0.808 93 S HN 0.385 nan 8.310 nan 0.000 0.478 94 Y N 3.206 123.514 120.300 0.014 0.000 2.089 94 Y HA -0.187 4.414 4.550 0.085 0.000 0.282 94 Y C 2.074 177.975 175.900 0.002 0.000 1.139 94 Y CA 1.767 59.859 58.100 -0.014 0.000 1.123 94 Y CB -0.699 37.725 38.460 -0.059 0.000 0.980 94 Y HN 0.130 nan 8.280 nan 0.000 0.493 95 N N 0.742 119.462 118.700 0.035 0.000 2.036 95 N HA -0.247 4.544 4.740 0.084 0.000 0.195 95 N C 2.030 177.532 175.510 -0.014 0.000 1.037 95 N CA 1.863 54.901 53.050 -0.020 0.000 0.855 95 N CB -1.151 37.399 38.487 0.106 0.000 1.033 95 N HN 0.558 nan 8.380 nan 0.000 0.423 96 A N 1.008 123.885 122.820 0.096 0.000 1.869 96 A HA -0.273 4.098 4.320 0.084 0.000 0.218 96 A C 2.235 179.810 177.584 -0.016 0.000 1.203 96 A CA 2.258 54.334 52.037 0.066 0.000 0.638 96 A CB -1.048 18.005 19.000 0.089 0.000 0.831 96 A HN 0.410 nan 8.150 nan 0.000 0.450 97 E N -0.411 119.759 120.200 -0.050 0.000 2.048 97 E HA -0.238 4.162 4.350 0.084 0.000 0.202 97 E C 1.820 178.339 176.600 -0.136 0.000 1.021 97 E CA 1.908 58.255 56.400 -0.088 0.000 0.825 97 E CB -0.504 29.136 29.700 -0.100 0.000 0.756 97 E HN 0.463 nan 8.360 nan 0.000 0.454 98 L N -0.138 120.929 121.223 -0.261 0.000 2.093 98 L HA -0.013 4.378 4.340 0.084 0.000 0.208 98 L C 2.272 179.058 176.870 -0.141 0.000 1.085 98 L CA 1.652 56.329 54.840 -0.271 0.000 0.755 98 L CB -0.685 41.061 42.059 -0.522 0.000 0.904 98 L HN 0.411 nan 8.230 nan 0.000 0.435 99 L N -1.270 119.894 121.223 -0.099 0.000 1.994 99 L HA -0.138 4.253 4.340 0.084 0.000 0.208 99 L C 2.359 179.220 176.870 -0.015 0.000 1.071 99 L CA 1.937 56.758 54.840 -0.032 0.000 0.745 99 L CB -0.750 41.316 42.059 0.011 0.000 0.892 99 L HN 0.071 nan 8.230 nan 0.000 0.431 100 V N 0.221 120.125 119.914 -0.016 0.000 2.343 100 V HA -0.297 3.874 4.120 0.084 0.000 0.247 100 V C 2.807 178.895 176.094 -0.009 0.000 1.051 100 V CA 1.716 64.013 62.300 -0.005 0.000 1.036 100 V CB -1.125 30.695 31.823 -0.006 0.000 0.654 100 V HN 0.652 nan 8.190 nan 0.000 0.451 101 A N -0.816 121.988 122.820 -0.028 0.000 1.933 101 A HA -0.235 4.136 4.320 0.084 0.000 0.218 101 A C 2.267 179.846 177.584 -0.008 0.000 1.175 101 A CA 2.220 54.242 52.037 -0.024 0.000 0.628 101 A CB -0.466 18.508 19.000 -0.043 0.000 0.814 101 A HN 0.492 nan 8.150 nan 0.000 0.444 102 M N -0.737 118.855 119.600 -0.013 0.000 2.098 102 M HA -0.110 4.420 4.480 0.084 0.000 0.262 102 M C 1.878 178.205 176.300 0.046 0.000 1.072 102 M CA 1.802 57.106 55.300 0.006 0.000 1.133 102 M CB -0.471 32.120 32.600 -0.014 0.000 1.344 102 M HN 0.397 nan 8.290 nan 0.000 0.414 103 E N 0.766 120.994 120.200 0.046 0.000 2.118 103 E HA -0.205 4.195 4.350 0.084 0.000 0.195 103 E C 1.667 178.326 176.600 0.100 0.000 0.992 103 E CA 1.308 57.762 56.400 0.090 0.000 0.804 103 E CB -0.586 29.156 29.700 0.069 0.000 0.741 103 E HN 0.588 nan 8.360 nan 0.000 0.458 104 N N 1.031 119.763 118.700 0.054 0.000 2.084 104 N HA -0.180 4.611 4.740 0.084 0.000 0.190 104 N C 1.852 177.387 175.510 0.041 0.000 1.030 104 N CA 1.133 54.205 53.050 0.036 0.000 0.849 104 N CB -0.482 38.012 38.487 0.012 0.000 1.012 104 N HN 0.135 nan 8.380 nan 0.000 0.423 105 Q N 0.122 119.953 119.800 0.052 0.000 2.096 105 Q HA -0.173 4.218 4.340 0.084 0.000 0.204 105 Q C 2.030 178.091 176.000 0.102 0.000 0.982 105 Q CA 1.543 57.382 55.803 0.060 0.000 0.850 105 Q CB -0.374 28.398 28.738 0.057 0.000 0.901 105 Q HN 0.599 nan 8.270 nan 0.000 0.422 106 H N -1.421 117.668 119.070 0.032 0.000 2.389 106 H HA -0.079 4.527 4.556 0.083 0.000 0.299 106 H C 1.326 176.685 175.328 0.051 0.000 1.081 106 H CA 1.638 57.714 56.048 0.047 0.000 1.345 106 H CB 0.369 30.155 29.762 0.040 0.000 1.393 106 H HN 0.335 nan 8.280 nan 0.000 0.520 107 T N 1.182 115.692 114.554 -0.073 0.000 2.674 107 T HA -0.122 4.278 4.350 0.084 0.000 0.265 107 T C 2.168 176.825 174.700 -0.071 0.000 1.039 107 T CA 1.256 63.295 62.100 -0.101 0.000 1.150 107 T CB -0.289 68.573 68.868 -0.011 0.000 0.864 107 T HN 0.144 nan 8.240 nan 0.000 0.427 108 I N 1.813 122.362 120.570 -0.034 0.000 2.113 108 I HA -0.225 3.996 4.170 0.084 0.000 0.242 108 I C 2.165 178.277 176.117 -0.008 0.000 1.064 108 I CA 1.604 62.889 61.300 -0.025 0.000 1.320 108 I CB -0.323 37.669 38.000 -0.012 0.000 1.028 108 I HN 0.173 nan 8.210 nan 0.000 0.406 109 D N -0.363 120.049 120.400 0.020 0.000 2.194 109 D HA -0.090 4.601 4.640 0.084 0.000 0.204 109 D C 2.183 178.499 176.300 0.027 0.000 0.964 109 D CA 0.786 54.850 54.000 0.107 0.000 0.846 109 D CB -0.204 40.710 40.800 0.189 0.000 0.962 109 D HN 0.345 nan 8.370 nan 0.000 0.490 110 L N 0.417 121.568 121.223 -0.121 0.000 2.093 110 L HA -0.058 4.333 4.340 0.084 0.000 0.208 110 L C 2.139 178.930 176.870 -0.131 0.000 1.085 110 L CA 1.232 55.951 54.840 -0.201 0.000 0.755 110 L CB -0.069 41.774 42.059 -0.361 0.000 0.904 110 L HN -0.079 nan 8.230 nan 0.000 0.435 111 A N -0.565 122.235 122.820 -0.034 0.000 1.929 111 A HA -0.239 4.131 4.320 0.084 0.000 0.216 111 A C 1.951 179.560 177.584 0.043 0.000 1.176 111 A CA 1.623 53.721 52.037 0.102 0.000 0.628 111 A CB -0.687 18.374 19.000 0.102 0.000 0.816 111 A HN 0.554 nan 8.150 nan 0.000 0.444 112 D N -0.482 119.893 120.400 -0.042 0.000 2.178 112 D HA -0.118 4.572 4.640 0.084 0.000 0.201 112 D C 2.154 178.320 176.300 -0.223 0.000 0.980 112 D CA 1.492 55.448 54.000 -0.074 0.000 0.842 112 D CB -0.064 40.751 40.800 0.025 0.000 0.948 112 D HN 0.348 nan 8.370 nan 0.000 0.472 113 S N -0.478 114.938 115.700 -0.474 0.000 2.368 113 S HA -0.119 4.402 4.470 0.084 0.000 0.224 113 S C 1.723 176.023 174.600 -0.500 0.000 1.029 113 S CA 0.910 58.556 58.200 -0.925 0.000 0.988 113 S CB -0.190 62.318 63.200 -1.153 0.000 0.838 113 S HN 0.165 nan 8.310 nan 0.000 0.462 114 E N 0.759 120.740 120.200 -0.364 0.000 2.150 114 E HA -0.103 4.297 4.350 0.084 0.000 0.193 114 E C 1.902 178.129 176.600 -0.622 0.000 0.985 114 E CA 0.919 57.074 56.400 -0.408 0.000 0.814 114 E CB -0.481 29.034 29.700 -0.309 0.000 0.752 114 E HN 0.560 nan 8.360 nan 0.000 0.466 115 M N 0.807 120.036 119.600 -0.618 0.000 2.067 115 M HA -0.150 4.381 4.480 0.084 0.000 0.260 115 M C 2.399 178.587 176.300 -0.187 0.000 1.069 115 M CA 1.683 56.704 55.300 -0.465 0.000 1.117 115 M CB -0.541 31.902 32.600 -0.261 0.000 1.334 115 M HN 0.005 nan 8.290 nan 0.000 0.407 116 S N -0.221 115.403 115.700 -0.127 0.000 2.353 116 S HA -0.197 4.323 4.470 0.084 0.000 0.222 116 S C 2.003 176.660 174.600 0.095 0.000 1.035 116 S CA 1.747 59.986 58.200 0.064 0.000 1.025 116 S CB -0.316 62.950 63.200 0.111 0.000 0.902 116 S HN 0.564 nan 8.310 nan 0.000 0.440 117 K N 0.212 120.584 120.400 -0.047 0.000 2.074 117 K HA -0.156 4.215 4.320 0.084 0.000 0.209 117 K C 2.134 178.743 176.600 0.015 0.000 1.048 117 K CA 1.657 57.930 56.287 -0.022 0.000 0.926 117 K CB -0.456 31.987 32.500 -0.094 0.000 0.713 117 K HN 0.399 nan 8.250 nan 0.000 0.444 118 L N 0.033 121.238 121.223 -0.031 0.000 2.027 118 L HA -0.174 4.217 4.340 0.084 0.000 0.206 118 L C 2.229 179.163 176.870 0.107 0.000 1.074 118 L CA 1.509 56.352 54.840 0.004 0.000 0.745 118 L CB -0.685 41.309 42.059 -0.107 0.000 0.898 118 L HN 0.142 nan 8.230 nan 0.000 0.433 119 Y N 0.419 120.742 120.300 0.038 0.000 2.207 119 Y HA -0.236 4.339 4.550 0.042 0.000 0.287 119 Y C 2.311 178.331 175.900 0.201 0.000 1.156 119 Y CA 2.106 60.312 58.100 0.177 0.000 1.182 119 Y CB 0.034 38.639 38.460 0.242 0.000 0.979 119 Y HN 0.331 nan 8.280 nan 0.000 0.521 120 E N 0.111 120.446 120.200 0.225 0.000 2.170 120 E HA -0.150 4.251 4.350 0.084 0.000 0.191 120 E C 2.246 178.866 176.600 0.032 0.000 0.981 120 E CA 0.868 57.344 56.400 0.127 0.000 0.830 120 E CB -0.373 29.427 29.700 0.167 0.000 0.775 120 E HN 0.576 nan 8.360 nan 0.000 0.470 121 R N 1.177 121.698 120.500 0.036 0.000 2.096 121 R HA -0.102 4.288 4.340 0.084 0.000 0.235 121 R C 2.056 178.333 176.300 -0.038 0.000 1.127 121 R CA 1.339 57.449 56.100 0.015 0.000 0.968 121 R CB -0.189 30.137 30.300 0.044 0.000 0.861 121 R HN -0.028 nan 8.270 nan 0.000 0.440 122 V N 1.747 121.610 119.914 -0.086 0.000 2.283 122 V HA -0.213 3.958 4.120 0.084 0.000 0.243 122 V C 2.572 178.397 176.094 -0.448 0.000 1.039 122 V CA 2.081 64.230 62.300 -0.251 0.000 1.016 122 V CB -0.653 31.007 31.823 -0.271 0.000 0.650 122 V HN 0.426 nan 8.190 nan 0.000 0.449 123 K N 0.367 120.500 120.400 -0.445 0.000 2.052 123 K HA -0.315 4.056 4.320 0.084 0.000 0.215 123 K C 2.226 178.733 176.600 -0.155 0.000 1.053 123 K CA 2.252 58.371 56.287 -0.279 0.000 0.934 123 K CB -0.212 32.293 32.500 0.008 0.000 0.717 123 K HN 0.400 nan 8.250 nan 0.000 0.450 124 K N 0.287 120.630 120.400 -0.095 0.000 2.057 124 K HA -0.190 4.181 4.320 0.084 0.000 0.207 124 K C 2.388 178.942 176.600 -0.077 0.000 1.049 124 K CA 1.604 57.854 56.287 -0.061 0.000 0.931 124 K CB -0.114 32.370 32.500 -0.028 0.000 0.714 124 K HN 0.311 nan 8.250 nan 0.000 0.440 125 Q N 0.693 120.446 119.800 -0.078 0.000 2.170 125 Q HA -0.096 4.295 4.340 0.084 0.000 0.203 125 Q C 1.881 177.915 176.000 0.056 0.000 0.976 125 Q CA 0.974 56.772 55.803 -0.008 0.000 0.858 125 Q CB 0.112 28.844 28.738 -0.009 0.000 0.907 125 Q HN 0.333 nan 8.270 nan 0.000 0.433 126 L N -0.233 120.950 121.223 -0.067 0.000 2.418 126 L HA -0.062 4.328 4.340 0.084 0.000 0.218 126 L C 0.982 177.906 176.870 0.091 0.000 1.125 126 L CA 0.019 54.872 54.840 0.021 0.000 0.835 126 L CB -0.196 41.754 42.059 -0.182 0.000 0.953 126 L HN 0.167 nan 8.230 nan 0.000 0.454 127 R N 0.485 120.959 120.500 -0.043 0.000 3.793 127 R HA -0.259 4.132 4.340 0.084 0.000 0.464 127 R C 0.862 177.180 176.300 0.030 0.000 0.241 127 R CA 1.926 57.973 56.100 -0.088 0.000 1.464 127 R CB -1.281 28.818 30.300 -0.335 0.000 0.954 127 R HN 0.229 nan 8.270 nan 0.000 0.583 128 E N 1.874 122.115 120.200 0.068 0.000 2.419 128 E HA 0.115 4.515 4.350 0.084 0.000 0.190 128 E C 0.638 177.328 176.600 0.150 0.000 1.040 128 E CA -0.019 56.435 56.400 0.090 0.000 0.900 128 E CB -0.122 29.615 29.700 0.062 0.000 1.054 128 E HN 0.311 nan 8.360 nan 0.000 0.462 129 N N 0.962 119.801 118.700 0.232 0.000 2.422 129 N HA 0.069 4.860 4.740 0.084 0.000 0.181 129 N C 0.145 175.897 175.510 0.403 0.000 1.080 129 N CA 0.312 53.570 53.050 0.346 0.000 0.893 129 N CB 0.695 39.466 38.487 0.474 0.000 0.973 129 N HN 0.110 nan 8.380 nan 0.000 0.456 130 A N -0.399 122.624 122.820 0.338 0.000 2.572 130 A HA 0.621 4.992 4.320 0.084 0.000 0.295 130 A C -0.568 177.252 177.584 0.393 0.000 1.072 130 A CA -0.708 51.584 52.037 0.424 0.000 0.691 130 A CB 1.781 20.950 19.000 0.280 0.000 1.291 130 A HN 0.015 nan 8.150 nan 0.000 0.404 131 E N 0.077 120.551 120.200 0.456 0.000 2.819 131 E HA 0.557 4.957 4.350 0.084 0.000 0.241 131 E C -0.958 175.750 176.600 0.179 0.000 0.987 131 E CA -0.706 55.872 56.400 0.297 0.000 1.024 131 E CB 1.063 30.942 29.700 0.298 0.000 1.448 131 E HN 0.663 nan 8.360 nan 0.000 0.484 132 E N 0.278 120.496 120.200 0.031 0.000 2.248 132 E HA 0.121 4.522 4.350 0.084 0.000 0.267 132 E C -0.549 175.994 176.600 -0.095 0.000 0.877 132 E CA -0.396 55.901 56.400 -0.171 0.000 0.759 132 E CB 1.717 31.294 29.700 -0.206 0.000 1.182 132 E HN 0.334 nan 8.360 nan 0.000 0.418 133 D N 1.512 121.840 120.400 -0.119 0.000 2.077 133 D HA -0.027 4.664 4.640 0.084 0.000 0.196 133 D C 1.320 177.581 176.300 -0.065 0.000 0.986 133 D CA 1.795 55.763 54.000 -0.054 0.000 0.829 133 D CB 0.067 40.852 40.800 -0.025 0.000 0.983 133 D HN 0.804 nan 8.370 nan 0.000 0.453 134 G N -1.042 107.694 108.800 -0.107 0.000 2.179 134 G HA2 -0.237 3.774 3.960 0.084 0.000 0.220 134 G HA3 -0.237 3.774 3.960 0.084 0.000 0.220 134 G C 0.935 175.829 174.900 -0.010 0.000 0.990 134 G CA 0.967 45.981 45.100 -0.143 0.000 0.646 134 G HN 0.448 nan 8.290 nan 0.000 0.517 135 T N -2.241 112.346 114.554 0.054 0.000 3.085 135 T HA 0.504 4.905 4.350 0.084 0.000 0.264 135 T C 1.903 176.716 174.700 0.189 0.000 1.019 135 T CA 1.330 63.511 62.100 0.133 0.000 0.910 135 T CB 0.732 69.646 68.868 0.077 0.000 1.059 135 T HN 2.122 nan 8.240 nan 0.000 0.542 136 G N 0.435 109.366 108.800 0.219 0.000 2.131 136 G HA2 -0.201 3.810 3.960 0.084 0.000 0.223 136 G HA3 -0.201 3.810 3.960 0.084 0.000 0.223 136 G C 0.054 175.118 174.900 0.274 0.000 0.990 136 G CA -0.324 44.980 45.100 0.341 0.000 0.671 136 G HN 0.715 nan 8.290 nan 0.000 0.521 137 C N -0.060 119.298 119.300 0.097 0.000 2.411 137 C HA 0.790 5.301 4.460 0.084 0.000 0.330 137 C C 0.033 174.951 174.990 -0.121 0.000 1.224 137 C CA -0.842 58.228 59.018 0.087 0.000 1.770 137 C CB 0.616 28.414 27.740 0.096 0.000 2.297 137 C HN 0.317 nan 8.230 nan 0.000 0.507 138 F N 1.484 121.484 119.950 0.084 0.000 2.388 138 F HA 0.305 4.870 4.527 0.063 0.000 0.358 138 F C 0.735 176.526 175.800 -0.015 0.000 1.122 138 F CA -0.205 57.814 58.000 0.031 0.000 1.056 138 F CB 0.726 39.720 39.000 -0.010 0.000 1.155 138 F HN 0.560 nan 8.300 nan 0.000 0.461 139 E N 4.645 124.903 120.200 0.096 0.000 2.070 139 E HA 0.231 4.631 4.350 0.084 0.000 0.282 139 E C -0.403 176.102 176.600 -0.158 0.000 1.104 139 E CA -0.190 56.152 56.400 -0.096 0.000 0.876 139 E CB 0.630 30.218 29.700 -0.186 0.000 1.055 139 E HN 0.480 nan 8.360 nan 0.000 0.401 140 I N 3.552 124.003 120.570 -0.198 0.000 2.416 140 I HA 0.034 4.254 4.170 0.084 0.000 0.288 140 I C 0.270 176.204 176.117 -0.304 0.000 1.051 140 I CA -0.156 61.037 61.300 -0.178 0.000 1.375 140 I CB 0.432 38.251 38.000 -0.301 0.000 1.407 140 I HN 0.530 nan 8.210 nan 0.000 0.516 141 F N 5.336 125.292 119.950 0.011 0.000 2.798 141 F HA 0.164 4.739 4.527 0.080 0.000 0.291 141 F C 0.553 176.441 175.800 0.145 0.000 1.174 141 F CA -0.369 57.674 58.000 0.071 0.000 1.392 141 F CB -0.624 38.440 39.000 0.106 0.000 0.966 141 F HN 0.584 nan 8.300 nan 0.000 0.509 142 H N -3.083 116.053 119.070 0.110 0.000 2.981 142 H HA 0.450 5.056 4.556 0.083 0.000 0.327 142 H C -1.076 174.253 175.328 0.003 0.000 1.342 142 H CA -1.617 54.483 56.048 0.086 0.000 1.123 142 H CB 0.737 30.579 29.762 0.132 0.000 1.851 142 H HN -0.160 nan 8.280 nan 0.000 0.531 143 K N 1.062 121.538 120.400 0.128 0.000 2.338 143 K HA 0.315 4.685 4.320 0.084 0.000 0.290 143 K C -1.146 175.482 176.600 0.047 0.000 1.069 143 K CA -0.279 56.031 56.287 0.039 0.000 0.941 143 K CB 0.272 32.818 32.500 0.077 0.000 1.023 143 K HN 0.546 nan 8.250 nan 0.000 0.477 144 c N 5.869 124.392 118.600 -0.128 0.000 2.294 144 c HA 0.237 4.857 4.570 0.084 0.000 0.319 144 c C -0.436 173.604 174.090 -0.083 0.000 1.164 144 c CA -1.100 55.151 56.329 -0.130 0.000 1.497 144 c CB -1.122 41.216 42.510 -0.287 0.000 2.061 144 c HN 0.876 nan 8.230 nan 0.000 0.438 145 D N 3.152 123.537 120.400 -0.027 0.000 2.371 145 D HA 0.102 4.792 4.640 0.084 0.000 0.242 145 D C 0.919 177.172 176.300 -0.079 0.000 1.218 145 D CA -0.283 53.701 54.000 -0.027 0.000 0.945 145 D CB 0.633 41.439 40.800 0.010 0.000 1.137 145 D HN 0.419 nan 8.370 nan 0.000 0.464 146 D N -0.566 119.788 120.400 -0.078 0.000 2.203 146 D HA -0.189 4.502 4.640 0.084 0.000 0.199 146 D C 1.921 178.137 176.300 -0.140 0.000 0.997 146 D CA 1.274 55.184 54.000 -0.150 0.000 0.863 146 D CB -0.047 40.728 40.800 -0.041 0.000 0.928 146 D HN 0.592 nan 8.370 nan 0.000 0.458 147 Q N -0.002 119.761 119.800 -0.063 0.000 2.378 147 Q HA -0.034 4.357 4.340 0.084 0.000 0.205 147 Q C 2.336 178.324 176.000 -0.020 0.000 0.954 147 Q CA 0.468 56.250 55.803 -0.036 0.000 0.901 147 Q CB -0.868 27.867 28.738 -0.005 0.000 0.981 147 Q HN 0.380 nan 8.270 nan 0.000 0.483 148 c N 0.615 119.204 118.600 -0.018 0.000 2.492 148 c HA 0.078 4.699 4.570 0.084 0.000 0.279 148 c C 2.536 176.592 174.090 -0.056 0.000 1.335 148 c CA 0.133 56.477 56.329 0.025 0.000 1.734 148 c CB -0.519 42.017 42.510 0.043 0.000 2.027 148 c HN 0.404 nan 8.230 nan 0.000 0.496 149 M N 0.893 120.385 119.600 -0.179 0.000 2.202 149 M HA -0.122 4.408 4.480 0.084 0.000 0.262 149 M C 2.097 178.241 176.300 -0.260 0.000 1.063 149 M CA 1.520 56.646 55.300 -0.289 0.000 1.097 149 M CB -1.543 30.719 32.600 -0.563 0.000 1.382 149 M HN 0.585 nan 8.290 nan 0.000 0.413 150 E N -0.024 120.061 120.200 -0.191 0.000 2.216 150 E HA -0.107 4.293 4.350 0.084 0.000 0.192 150 E C 1.997 178.529 176.600 -0.115 0.000 0.988 150 E CA 1.229 57.536 56.400 -0.155 0.000 0.834 150 E CB 0.261 29.903 29.700 -0.096 0.000 0.772 150 E HN 0.572 nan 8.360 nan 0.000 0.479 151 S N 0.775 116.447 115.700 -0.046 0.000 2.356 151 S HA -0.175 4.346 4.470 0.084 0.000 0.223 151 S C 2.081 176.680 174.600 -0.002 0.000 1.032 151 S CA 1.023 59.239 58.200 0.028 0.000 1.005 151 S CB -0.659 62.629 63.200 0.146 0.000 0.867 151 S HN 0.241 nan 8.310 nan 0.000 0.449 152 I N 1.705 122.222 120.570 -0.088 0.000 2.163 152 I HA -0.184 4.037 4.170 0.084 0.000 0.243 152 I C 3.170 179.095 176.117 -0.319 0.000 1.085 152 I CA 1.467 62.631 61.300 -0.227 0.000 1.347 152 I CB -0.406 37.355 38.000 -0.399 0.000 1.044 152 I HN 0.252 nan 8.210 nan 0.000 0.408 153 R N 1.259 121.479 120.500 -0.466 0.000 2.083 153 R HA -0.167 4.223 4.340 0.084 0.000 0.237 153 R C 0.822 176.938 176.300 -0.306 0.000 1.137 153 R CA 1.690 57.358 56.100 -0.720 0.000 0.951 153 R CB -0.455 29.489 30.300 -0.593 0.000 0.851 153 R HN 0.515 nan 8.270 nan 0.000 0.434 154 N N 0.054 118.667 118.700 -0.145 0.000 2.610 154 N HA -0.032 4.758 4.740 0.084 0.000 0.309 154 N C -0.730 174.776 175.510 -0.007 0.000 1.536 154 N CA -0.213 52.814 53.050 -0.039 0.000 0.954 154 N CB 0.021 38.498 38.487 -0.018 0.000 1.310 154 N HN -0.051 nan 8.380 nan 0.000 0.502 155 N N 0.410 119.108 118.700 -0.002 0.000 2.696 155 N HA -0.177 4.614 4.740 0.084 0.000 0.256 155 N C -0.322 175.219 175.510 0.052 0.000 1.031 155 N CA 1.362 54.434 53.050 0.036 0.000 0.730 155 N CB -1.128 37.383 38.487 0.040 0.000 0.894 155 N HN 0.718 nan 8.380 nan 0.000 0.544 156 T N -4.490 110.108 114.554 0.073 0.000 3.041 156 T HA 0.044 4.445 4.350 0.084 0.000 0.276 156 T C 0.463 175.229 174.700 0.109 0.000 0.948 156 T CA -0.314 61.827 62.100 0.069 0.000 0.885 156 T CB -0.188 68.704 68.868 0.040 0.000 1.175 156 T HN 0.283 nan 8.240 nan 0.000 0.529 157 Y N 3.747 124.063 120.300 0.027 0.000 2.745 157 Y HA 0.309 4.909 4.550 0.084 0.000 0.335 157 Y C -0.176 175.787 175.900 0.105 0.000 1.212 157 Y CA -0.675 57.470 58.100 0.075 0.000 1.535 157 Y CB 0.095 38.584 38.460 0.049 0.000 1.220 157 Y HN 0.054 nan 8.280 nan 0.000 0.531 158 D N 4.955 125.149 120.400 -0.343 0.000 2.396 158 D HA 0.063 4.753 4.640 0.084 0.000 0.225 158 D C 0.825 176.781 176.300 -0.573 0.000 1.121 158 D CA -0.289 53.506 54.000 -0.342 0.000 0.853 158 D CB 0.195 40.832 40.800 -0.272 0.000 1.043 158 D HN 0.812 nan 8.370 nan 0.000 0.500 159 H N 0.780 119.615 119.070 -0.393 0.000 2.457 159 H HA -0.112 4.499 4.556 0.092 0.000 0.294 159 H C 1.555 176.804 175.328 -0.132 0.000 1.064 159 H CA 1.758 57.684 56.048 -0.203 0.000 1.330 159 H CB -0.217 29.589 29.762 0.073 0.000 1.395 159 H HN 0.320 nan 8.280 nan 0.000 0.541 160 T N -2.113 111.935 114.554 -0.843 0.000 2.867 160 T HA -0.231 4.170 4.350 0.084 0.000 0.268 160 T C 1.929 176.398 174.700 -0.385 0.000 1.057 160 T CA 1.257 63.006 62.100 -0.585 0.000 1.136 160 T CB -0.313 68.238 68.868 -0.528 0.000 0.874 160 T HN 0.560 nan 8.240 nan 0.000 0.466 161 Q N -0.379 119.129 119.800 -0.487 0.000 2.436 161 Q HA -0.035 4.355 4.340 0.084 0.000 0.209 161 Q C 0.473 176.009 176.000 -0.772 0.000 0.965 161 Q CA 0.904 56.330 55.803 -0.627 0.000 0.910 161 Q CB 0.027 28.285 28.738 -0.800 0.000 0.980 161 Q HN 0.812 nan 8.270 nan 0.000 0.491 162 Y N -2.016 118.102 120.300 -0.304 0.000 2.563 162 Y HA 0.249 4.849 4.550 0.084 0.000 0.250 162 Y C 1.675 177.476 175.900 -0.166 0.000 1.126 162 Y CA -0.482 57.409 58.100 -0.348 0.000 1.231 162 Y CB 0.299 38.273 38.460 -0.811 0.000 1.288 162 Y HN -0.038 nan 8.280 nan 0.000 0.537 163 R N 0.862 121.366 120.500 0.007 0.000 2.070 163 R HA -0.150 4.241 4.340 0.084 0.000 0.232 163 R C 2.053 178.388 176.300 0.057 0.000 1.138 163 R CA 2.474 58.617 56.100 0.071 0.000 0.936 163 R CB -0.403 29.929 30.300 0.053 0.000 0.839 163 R HN 0.407 nan 8.270 nan 0.000 0.429 164 T N -0.939 113.622 114.554 0.012 0.000 2.699 164 T HA -0.230 4.171 4.350 0.084 0.000 0.268 164 T C 1.767 176.494 174.700 0.044 0.000 1.036 164 T CA 1.680 63.789 62.100 0.016 0.000 1.147 164 T CB -0.455 68.407 68.868 -0.010 0.000 0.862 164 T HN 0.468 nan 8.240 nan 0.000 0.446 165 E N 0.971 121.207 120.200 0.060 0.000 2.031 165 E HA -0.146 4.255 4.350 0.084 0.000 0.193 165 E C 2.474 179.167 176.600 0.154 0.000 0.994 165 E CA 1.315 57.778 56.400 0.106 0.000 0.800 165 E CB -0.257 29.522 29.700 0.131 0.000 0.752 165 E HN 0.513 nan 8.360 nan 0.000 0.447 166 S N 0.691 116.507 115.700 0.194 0.000 2.359 166 S HA -0.158 4.363 4.470 0.084 0.000 0.224 166 S C 1.987 176.663 174.600 0.127 0.000 1.035 166 S CA 1.119 59.471 58.200 0.253 0.000 1.018 166 S CB -0.289 63.094 63.200 0.305 0.000 0.876 166 S HN 0.269 nan 8.310 nan 0.000 0.448 167 L N 1.703 122.970 121.223 0.073 0.000 2.042 167 L HA -0.227 4.163 4.340 0.084 0.000 0.210 167 L C 2.821 179.687 176.870 -0.007 0.000 1.076 167 L CA 1.471 56.316 54.840 0.009 0.000 0.749 167 L CB -0.727 41.342 42.059 0.017 0.000 0.893 167 L HN 0.515 nan 8.230 nan 0.000 0.432 168 Q N -0.504 119.314 119.800 0.030 0.000 2.224 168 Q HA -0.181 4.209 4.340 0.084 0.000 0.203 168 Q C 1.503 177.528 176.000 0.042 0.000 0.970 168 Q CA 1.723 57.544 55.803 0.030 0.000 0.865 168 Q CB -0.561 28.202 28.738 0.041 0.000 0.922 168 Q HN 0.529 nan 8.270 nan 0.000 0.445 169 N N 0.738 119.487 118.700 0.083 0.000 2.453 169 N HA -0.036 4.755 4.740 0.084 0.000 0.183 169 N C 0.813 176.350 175.510 0.047 0.000 1.041 169 N CA 0.505 53.648 53.050 0.155 0.000 0.900 169 N CB 0.141 38.832 38.487 0.341 0.000 0.961 169 N HN 0.192 nan 8.380 nan 0.000 0.443 170 R N 0.235 120.627 120.500 -0.180 0.000 2.449 170 R HA 0.185 4.575 4.340 0.084 0.000 0.262 170 R C -0.296 175.915 176.300 -0.148 0.000 1.006 170 R CA 0.292 56.170 56.100 -0.369 0.000 1.104 170 R CB 0.203 30.189 30.300 -0.522 0.000 1.206 170 R HN 0.179 nan 8.270 nan 0.000 0.538 171 I N 0.000 120.538 120.570 -0.053 0.000 2.984 171 I HA 0.000 4.221 4.170 0.084 0.000 0.288 171 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 171 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494