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 2bme_1_C DATA FIRST_RESID 4 DATA SEQUENCE SETYDFLFKF LVIGNAGTGK SCLLHQFIEK KFKDDSNHTI GVEFGSKIIN DATA SEQUENCE VGGKYVKLQI WDTAGQERFR SVTRSYYRGA AGALLVYDIT SRETYNALTN DATA SEQUENCE WLTDARMLAS QNIVIILCGN KKDLDADREV TFLEASRFAQ ENELMFLETS DATA SEQUENCE ALTGENVEEA FVQCARKILN KIES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.556 174.600 -0.073 0.000 1.055 4 S CA 0.000 58.152 58.200 -0.079 0.000 1.107 4 S CB 0.000 63.133 63.200 -0.112 0.000 0.593 5 E N 2.100 122.261 120.200 -0.065 0.000 2.637 5 E HA -0.150 4.199 4.350 -0.001 0.000 0.265 5 E C -0.209 176.392 176.600 0.002 0.000 1.073 5 E CA 1.034 57.424 56.400 -0.017 0.000 0.778 5 E CB -2.425 27.277 29.700 0.003 0.000 1.362 5 E HN 0.887 nan 8.360 nan 0.000 0.413 6 T N -1.483 113.015 114.554 -0.093 0.000 2.918 6 T HA 0.617 4.967 4.350 -0.001 0.000 0.283 6 T C -0.107 174.540 174.700 -0.089 0.000 1.001 6 T CA -0.516 61.474 62.100 -0.183 0.000 1.041 6 T CB 1.361 70.086 68.868 -0.239 0.000 1.028 6 T HN 0.275 nan 8.240 nan 0.000 0.511 7 Y N -1.653 118.597 120.300 -0.084 0.000 2.638 7 Y HA 0.615 5.164 4.550 -0.001 0.000 0.335 7 Y C -0.237 175.636 175.900 -0.045 0.000 1.155 7 Y CA -1.370 56.722 58.100 -0.013 0.000 1.046 7 Y CB 0.678 39.140 38.460 0.004 0.000 1.303 7 Y HN 0.464 nan 8.280 nan 0.000 0.460 8 D N 0.477 120.982 120.400 0.176 0.000 2.380 8 D HA 0.167 4.807 4.640 -0.001 0.000 0.212 8 D C -0.655 175.392 176.300 -0.422 0.000 1.021 8 D CA 1.076 54.988 54.000 -0.147 0.000 0.884 8 D CB 0.627 41.360 40.800 -0.112 0.000 1.001 8 D HN 0.317 nan 8.370 nan 0.000 0.506 9 F N 0.487 120.527 119.950 0.150 0.000 2.588 9 F HA 0.403 4.929 4.527 -0.001 0.000 0.310 9 F C -0.495 175.159 175.800 -0.244 0.000 1.082 9 F CA -1.101 56.862 58.000 -0.063 0.000 0.929 9 F CB 2.468 41.232 39.000 -0.393 0.000 1.254 9 F HN -0.314 nan 8.300 nan 0.000 0.455 10 L N 3.831 125.031 121.223 -0.039 0.000 2.376 10 L HA 0.615 4.955 4.340 -0.001 0.000 0.275 10 L C -1.995 174.925 176.870 0.082 0.000 0.987 10 L CA -0.449 54.273 54.840 -0.197 0.000 0.828 10 L CB 1.017 43.050 42.059 -0.044 0.000 1.249 10 L HN 0.430 nan 8.230 nan 0.000 0.409 11 F N 3.581 123.528 119.950 -0.005 0.000 2.532 11 F HA 0.486 5.013 4.527 -0.001 0.000 0.321 11 F C 0.351 176.181 175.800 0.051 0.000 1.089 11 F CA -1.242 56.801 58.000 0.072 0.000 0.926 11 F CB 1.659 40.721 39.000 0.103 0.000 1.168 11 F HN 0.370 nan 8.300 nan 0.000 0.459 12 K N 2.924 123.579 120.400 0.424 0.000 2.227 12 K HA 0.515 4.834 4.320 -0.001 0.000 0.280 12 K C -1.703 175.275 176.600 0.631 0.000 1.041 12 K CA -0.120 56.434 56.287 0.446 0.000 0.905 12 K CB 0.482 33.250 32.500 0.446 0.000 1.068 12 K HN 0.331 nan 8.250 nan 0.000 0.470 13 F N 3.530 123.642 119.950 0.271 0.000 2.538 13 F HA 0.466 4.993 4.527 -0.001 0.000 0.325 13 F C -0.282 175.655 175.800 0.229 0.000 1.066 13 F CA -1.335 56.783 58.000 0.196 0.000 0.946 13 F CB 1.266 40.373 39.000 0.178 0.000 1.199 13 F HN 0.284 nan 8.300 nan 0.000 0.473 14 L N 1.807 123.193 121.223 0.270 0.000 2.322 14 L HA 0.706 5.045 4.340 -0.001 0.000 0.269 14 L C -0.584 176.322 176.870 0.060 0.000 1.012 14 L CA -1.128 53.810 54.840 0.162 0.000 0.815 14 L CB 1.829 43.850 42.059 -0.063 0.000 1.295 14 L HN 0.210 nan 8.230 nan 0.000 0.438 15 V N 3.495 123.444 119.914 0.058 0.000 2.407 15 V HA 0.603 4.722 4.120 -0.001 0.000 0.291 15 V C -0.191 175.852 176.094 -0.085 0.000 1.018 15 V CA -0.565 61.719 62.300 -0.026 0.000 0.842 15 V CB 1.631 33.480 31.823 0.044 0.000 0.996 15 V HN 0.677 nan 8.190 nan 0.000 0.426 16 I N 1.642 122.087 120.570 -0.209 0.000 2.934 16 I HA 1.114 5.284 4.170 -0.001 0.000 0.306 16 I C 0.085 175.795 176.117 -0.679 0.000 1.110 16 I CA -0.658 60.405 61.300 -0.395 0.000 1.019 16 I CB 2.575 40.382 38.000 -0.322 0.000 1.227 16 I HN 0.869 nan 8.210 nan 0.000 0.434 17 G N 2.505 110.505 108.800 -1.333 0.000 2.351 17 G HA2 0.004 3.963 3.960 -0.001 0.000 0.353 17 G HA3 0.004 3.963 3.960 -0.001 0.000 0.353 17 G C -1.641 172.909 174.900 -0.583 0.000 1.358 17 G CA -1.083 43.205 45.100 -1.354 0.000 0.995 17 G HN 0.854 nan 8.290 nan 0.000 0.611 18 N N 0.143 118.841 118.700 -0.003 0.000 2.344 18 N HA 0.489 5.228 4.740 -0.001 0.000 0.236 18 N C 0.976 176.597 175.510 0.185 0.000 1.279 18 N CA 0.823 54.063 53.050 0.318 0.000 0.882 18 N CB 0.726 39.412 38.487 0.333 0.000 1.110 18 N HN 1.224 nan 8.380 nan 0.000 0.436 19 A N 0.480 123.434 122.820 0.224 0.000 2.540 19 A HA 0.426 4.746 4.320 -0.001 0.000 0.239 19 A C 1.400 179.115 177.584 0.218 0.000 1.061 19 A CA 0.478 52.641 52.037 0.209 0.000 0.758 19 A CB -0.764 18.322 19.000 0.143 0.000 0.991 19 A HN 1.038 nan 8.150 nan 0.000 0.502 20 G N 1.400 110.339 108.800 0.232 0.000 2.162 20 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.260 20 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.260 20 G C 0.879 175.848 174.900 0.114 0.000 0.976 20 G CA 1.418 46.621 45.100 0.170 0.000 0.655 20 G HN 1.938 nan 8.290 nan 0.000 0.533 21 T N -2.508 112.106 114.554 0.100 0.000 3.055 21 T HA 0.399 4.748 4.350 -0.001 0.000 0.265 21 T C 2.259 176.986 174.700 0.046 0.000 1.111 21 T CA 1.713 63.855 62.100 0.069 0.000 1.118 21 T CB 0.258 69.157 68.868 0.053 0.000 0.909 21 T HN 2.169 nan 8.240 nan 0.000 0.501 22 G N 1.089 109.923 108.800 0.055 0.000 2.164 22 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.154 22 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.154 22 G C 0.727 175.663 174.900 0.060 0.000 1.014 22 G CA 0.156 45.295 45.100 0.066 0.000 0.683 22 G HN 0.470 nan 8.290 nan 0.000 0.500 23 K N 0.659 121.082 120.400 0.039 0.000 2.044 23 K HA -0.082 4.237 4.320 -0.001 0.000 0.210 23 K C 2.581 179.226 176.600 0.075 0.000 1.049 23 K CA 1.869 58.179 56.287 0.039 0.000 0.927 23 K CB -0.249 32.258 32.500 0.011 0.000 0.713 23 K HN 0.308 nan 8.250 nan 0.000 0.443 24 S N 0.483 116.218 115.700 0.058 0.000 2.383 24 S HA -0.119 4.351 4.470 -0.001 0.000 0.227 24 S C 2.162 176.798 174.600 0.061 0.000 1.026 24 S CA 0.922 59.152 58.200 0.050 0.000 0.981 24 S CB -0.238 62.968 63.200 0.010 0.000 0.818 24 S HN 0.366 nan 8.310 nan 0.000 0.472 25 C N 1.331 120.662 119.300 0.052 0.000 2.435 25 C HA 0.099 4.558 4.460 -0.001 0.000 0.279 25 C C 2.449 177.552 174.990 0.189 0.000 1.321 25 C CA 0.252 59.319 59.018 0.082 0.000 1.752 25 C CB -1.466 26.338 27.740 0.107 0.000 1.959 25 C HN 0.527 nan 8.230 nan 0.000 0.500 26 L N 0.099 121.430 121.223 0.180 0.000 2.017 26 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 26 L C 2.555 179.604 176.870 0.299 0.000 1.073 26 L CA 1.130 56.107 54.840 0.228 0.000 0.745 26 L CB -0.677 41.488 42.059 0.177 0.000 0.894 26 L HN 0.289 nan 8.230 nan 0.000 0.432 27 L N -0.644 120.737 121.223 0.263 0.000 2.046 27 L HA -0.252 4.088 4.340 -0.001 0.000 0.208 27 L C 2.515 179.472 176.870 0.146 0.000 1.077 27 L CA 1.893 56.864 54.840 0.220 0.000 0.747 27 L CB -0.645 41.505 42.059 0.151 0.000 0.896 27 L HN 0.247 nan 8.230 nan 0.000 0.432 28 H N -1.501 117.594 119.070 0.042 0.000 2.389 28 H HA -0.162 4.393 4.556 -0.001 0.000 0.299 28 H C 2.243 177.585 175.328 0.023 0.000 1.081 28 H CA 1.774 57.818 56.048 -0.006 0.000 1.345 28 H CB 0.200 29.940 29.762 -0.037 0.000 1.393 28 H HN 0.453 nan 8.280 nan 0.000 0.520 29 Q N -0.421 119.490 119.800 0.185 0.000 2.084 29 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 29 Q C 1.972 178.037 176.000 0.109 0.000 0.978 29 Q CA 1.788 57.680 55.803 0.149 0.000 0.844 29 Q CB -0.657 28.216 28.738 0.225 0.000 0.898 29 Q HN 0.522 nan 8.270 nan 0.000 0.426 30 F N 0.025 119.934 119.950 -0.068 0.000 2.075 30 F HA -0.097 4.430 4.527 -0.001 0.000 0.297 30 F C 1.708 177.355 175.800 -0.254 0.000 1.113 30 F CA 1.533 59.414 58.000 -0.199 0.000 1.218 30 F CB -0.328 38.376 39.000 -0.493 0.000 0.984 30 F HN 0.144 nan 8.300 nan 0.000 0.472 31 I N -0.229 120.108 120.570 -0.389 0.000 2.277 31 I HA -0.155 4.014 4.170 -0.001 0.000 0.243 31 I C 1.839 177.711 176.117 -0.409 0.000 1.094 31 I CA 1.183 62.168 61.300 -0.525 0.000 1.393 31 I CB -0.338 37.422 38.000 -0.399 0.000 1.078 31 I HN 0.059 nan 8.210 nan 0.000 0.417 32 E N 0.592 120.547 120.200 -0.409 0.000 2.476 32 E HA 0.042 4.392 4.350 -0.001 0.000 0.199 32 E C 0.137 176.593 176.600 -0.240 0.000 1.021 32 E CA 0.035 56.200 56.400 -0.392 0.000 0.907 32 E CB 0.385 29.674 29.700 -0.686 0.000 0.974 32 E HN 0.300 nan 8.360 nan 0.000 0.489 33 K N 1.056 121.354 120.400 -0.170 0.000 3.129 33 K HA -0.221 4.098 4.320 -0.001 0.000 0.273 33 K C -0.038 176.559 176.600 -0.005 0.000 1.123 33 K CA 1.021 57.271 56.287 -0.061 0.000 0.800 33 K CB -1.396 31.063 32.500 -0.068 0.000 1.238 33 K HN 0.297 nan 8.250 nan 0.000 0.492 34 K N -1.015 119.400 120.400 0.025 0.000 2.522 34 K HA 0.492 4.811 4.320 -0.001 0.000 0.275 34 K C -1.042 175.729 176.600 0.285 0.000 1.006 34 K CA -1.127 55.239 56.287 0.131 0.000 0.890 34 K CB 1.063 33.627 32.500 0.107 0.000 1.475 34 K HN -0.086 nan 8.250 nan 0.000 0.441 35 F N 2.019 122.034 119.950 0.109 0.000 2.420 35 F HA 0.320 4.846 4.527 -0.002 0.000 0.352 35 F C -0.012 175.835 175.800 0.078 0.000 1.108 35 F CA -0.458 57.602 58.000 0.100 0.000 1.162 35 F CB 1.191 40.219 39.000 0.046 0.000 1.118 35 F HN 0.550 nan 8.300 nan 0.000 0.510 36 K N 5.236 125.322 120.400 -0.524 0.000 2.267 36 K HA 0.135 4.455 4.320 -0.001 0.000 0.282 36 K C 0.221 176.243 176.600 -0.963 0.000 1.078 36 K CA -0.397 55.495 56.287 -0.658 0.000 0.903 36 K CB 0.399 32.397 32.500 -0.837 0.000 1.111 36 K HN 0.720 nan 8.250 nan 0.000 0.475 37 D N 2.716 122.753 120.400 -0.606 0.000 2.349 37 D HA -0.091 4.549 4.640 -0.001 0.000 0.214 37 D C -0.009 176.149 176.300 -0.237 0.000 1.063 37 D CA 0.124 53.859 54.000 -0.442 0.000 0.847 37 D CB 0.352 41.144 40.800 -0.015 0.000 0.933 37 D HN 0.614 nan 8.370 nan 0.000 0.513 38 D N 0.199 120.455 120.400 -0.241 0.000 2.559 38 D HA 0.041 4.680 4.640 -0.001 0.000 0.234 38 D C 0.032 176.229 176.300 -0.172 0.000 1.226 38 D CA -0.528 53.377 54.000 -0.159 0.000 0.830 38 D CB -0.487 40.244 40.800 -0.115 0.000 1.028 38 D HN 0.055 nan 8.370 nan 0.000 0.492 39 S N -0.265 115.302 115.700 -0.222 0.000 2.568 39 S HA 0.193 4.662 4.470 -0.001 0.000 0.282 39 S C 0.133 174.644 174.600 -0.148 0.000 1.338 39 S CA -0.507 57.580 58.200 -0.188 0.000 1.045 39 S CB 0.671 63.750 63.200 -0.201 0.000 0.873 39 S HN 0.260 nan 8.310 nan 0.000 0.516 40 N N 0.272 118.901 118.700 -0.117 0.000 2.471 40 N HA 0.326 5.065 4.740 -0.001 0.000 0.288 40 N C -0.873 174.589 175.510 -0.080 0.000 1.220 40 N CA -0.958 52.025 53.050 -0.111 0.000 0.893 40 N CB 0.437 38.899 38.487 -0.042 0.000 1.256 40 N HN 0.622 nan 8.380 nan 0.000 0.534 41 H N 0.494 119.585 119.070 0.035 0.000 3.001 41 H HA 0.001 4.557 4.556 -0.001 0.000 0.334 41 H C -0.015 175.337 175.328 0.040 0.000 1.034 41 H CA 0.584 56.670 56.048 0.063 0.000 1.420 41 H CB 0.258 30.088 29.762 0.113 0.000 1.405 41 H HN 0.394 nan 8.280 nan 0.000 0.593 42 T N 5.089 119.741 114.554 0.164 0.000 2.834 42 T HA 0.110 4.459 4.350 -0.001 0.000 0.298 42 T C 0.985 175.651 174.700 -0.056 0.000 0.966 42 T CA -0.458 61.671 62.100 0.048 0.000 1.141 42 T CB 0.197 69.096 68.868 0.050 0.000 0.905 42 T HN 0.252 nan 8.240 nan 0.000 0.535 43 I N 4.133 124.577 120.570 -0.210 0.000 2.297 43 I HA 0.396 4.565 4.170 -0.001 0.000 0.291 43 I C 1.324 177.092 176.117 -0.581 0.000 1.033 43 I CA 0.308 61.222 61.300 -0.644 0.000 1.253 43 I CB -0.299 37.452 38.000 -0.415 0.000 1.396 43 I HN 0.957 nan 8.210 nan 0.000 0.476 44 G N 6.314 114.665 108.800 -0.749 0.000 2.552 44 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.267 44 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.267 44 G C -0.142 174.691 174.900 -0.111 0.000 1.174 44 G CA 0.155 45.089 45.100 -0.277 0.000 0.955 44 G HN 0.975 nan 8.290 nan 0.000 0.546 45 V N -2.592 117.260 119.914 -0.103 0.000 3.102 45 V HA 0.971 5.091 4.120 -0.001 0.000 0.312 45 V C -0.379 175.733 176.094 0.031 0.000 1.135 45 V CA -0.352 61.899 62.300 -0.082 0.000 1.022 45 V CB 1.893 33.476 31.823 -0.401 0.000 1.056 45 V HN 1.064 nan 8.190 nan 0.000 0.436 46 E N 0.783 121.046 120.200 0.104 0.000 2.392 46 E HA 0.651 5.001 4.350 -0.001 0.000 0.269 46 E C -2.102 174.572 176.600 0.122 0.000 0.924 46 E CA -0.622 55.846 56.400 0.113 0.000 0.784 46 E CB 3.097 32.826 29.700 0.048 0.000 1.292 46 E HN 0.710 nan 8.360 nan 0.000 0.447 47 F N 0.277 120.132 119.950 -0.157 0.000 2.540 47 F HA 0.713 5.239 4.527 -0.001 0.000 0.317 47 F C -0.423 175.209 175.800 -0.281 0.000 1.104 47 F CA -0.213 57.526 58.000 -0.436 0.000 0.913 47 F CB 1.835 40.420 39.000 -0.691 0.000 1.170 47 F HN 0.436 nan 8.300 nan 0.000 0.450 48 G N 2.092 110.226 108.800 -1.111 0.000 2.619 48 G HA2 0.609 4.568 3.960 -0.001 0.000 0.296 48 G HA3 0.609 4.568 3.960 -0.001 0.000 0.296 48 G C -1.881 172.351 174.900 -1.112 0.000 1.334 48 G CA -0.719 43.885 45.100 -0.826 0.000 0.934 48 G HN 0.956 nan 8.290 nan 0.000 0.476 49 S N -0.512 114.813 115.700 -0.626 0.000 2.588 49 S HA 0.861 5.330 4.470 -0.001 0.000 0.275 49 S C -0.985 173.409 174.600 -0.343 0.000 1.130 49 S CA -0.941 56.983 58.200 -0.460 0.000 0.855 49 S CB 2.682 65.725 63.200 -0.260 0.000 1.116 49 S HN 0.886 nan 8.310 nan 0.000 0.472 50 K N 1.046 121.255 120.400 -0.318 0.000 2.557 50 K HA 0.513 4.833 4.320 -0.001 0.000 0.261 50 K C -1.948 174.512 176.600 -0.234 0.000 0.932 50 K CA -0.659 55.427 56.287 -0.335 0.000 0.829 50 K CB 1.445 33.581 32.500 -0.606 0.000 1.358 50 K HN 0.795 nan 8.250 nan 0.000 0.430 51 I N 6.106 126.577 120.570 -0.164 0.000 2.331 51 I HA 0.346 4.515 4.170 -0.001 0.000 0.292 51 I C 0.216 176.321 176.117 -0.021 0.000 0.998 51 I CA -0.804 60.458 61.300 -0.063 0.000 1.267 51 I CB 0.833 38.854 38.000 0.036 0.000 1.386 51 I HN 0.483 nan 8.210 nan 0.000 0.476 52 I N 2.860 123.435 120.570 0.008 0.000 2.648 52 I HA 0.568 4.737 4.170 -0.001 0.000 0.304 52 I C -0.501 175.597 176.117 -0.031 0.000 1.009 52 I CA -0.820 60.492 61.300 0.019 0.000 1.114 52 I CB 1.858 39.905 38.000 0.078 0.000 1.293 52 I HN 0.409 nan 8.210 nan 0.000 0.449 53 N N 4.116 122.745 118.700 -0.118 0.000 2.457 53 N HA 0.389 5.128 4.740 -0.001 0.000 0.250 53 N C -1.443 173.953 175.510 -0.191 0.000 0.982 53 N CA -0.385 52.456 53.050 -0.349 0.000 0.941 53 N CB 1.544 39.775 38.487 -0.427 0.000 1.120 53 N HN 0.553 nan 8.380 nan 0.000 0.505 54 V N 2.593 122.407 119.914 -0.167 0.000 2.326 54 V HA 0.452 4.571 4.120 -0.001 0.000 0.281 54 V C 1.212 177.262 176.094 -0.074 0.000 1.015 54 V CA -0.418 61.836 62.300 -0.077 0.000 0.823 54 V CB 0.800 32.606 31.823 -0.029 0.000 1.009 54 V HN 0.856 nan 8.190 nan 0.000 0.436 55 G N 3.686 112.451 108.800 -0.059 0.000 2.258 55 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.274 55 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.274 55 G C 1.197 176.073 174.900 -0.041 0.000 1.021 55 G CA 0.878 45.956 45.100 -0.036 0.000 0.798 55 G HN 2.229 nan 8.290 nan 0.000 0.507 56 G N -1.683 107.053 108.800 -0.107 0.000 2.195 56 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.246 56 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.246 56 G C 0.318 175.169 174.900 -0.082 0.000 0.984 56 G CA 0.879 45.918 45.100 -0.102 0.000 0.633 56 G HN 1.046 nan 8.290 nan 0.000 0.525 57 K N 0.388 120.757 120.400 -0.052 0.000 2.227 57 K HA 0.514 4.833 4.320 -0.001 0.000 0.280 57 K C -0.717 175.869 176.600 -0.022 0.000 1.041 57 K CA -0.564 55.786 56.287 0.105 0.000 0.905 57 K CB 0.784 33.420 32.500 0.226 0.000 1.068 57 K HN 0.238 nan 8.250 nan 0.000 0.470 58 Y N 1.548 121.950 120.300 0.170 0.000 2.350 58 Y HA 0.203 4.752 4.550 -0.001 0.000 0.340 58 Y C 0.108 176.101 175.900 0.155 0.000 1.006 58 Y CA -0.706 57.470 58.100 0.128 0.000 1.166 58 Y CB 1.033 39.555 38.460 0.103 0.000 1.168 58 Y HN 0.178 nan 8.280 nan 0.000 0.502 59 V N 4.637 124.629 119.914 0.131 0.000 2.409 59 V HA 0.293 4.412 4.120 -0.001 0.000 0.291 59 V C -0.322 175.669 176.094 -0.172 0.000 1.020 59 V CA -1.488 60.767 62.300 -0.074 0.000 0.848 59 V CB 1.525 33.220 31.823 -0.214 0.000 0.990 59 V HN 0.594 nan 8.190 nan 0.000 0.430 60 K N 5.326 125.502 120.400 -0.374 0.000 2.258 60 K HA 0.586 4.906 4.320 -0.001 0.000 0.284 60 K C -1.049 175.289 176.600 -0.436 0.000 1.051 60 K CA -0.458 55.539 56.287 -0.484 0.000 0.923 60 K CB 0.678 32.591 32.500 -0.978 0.000 1.046 60 K HN 0.648 nan 8.250 nan 0.000 0.474 61 L N 4.889 125.898 121.223 -0.357 0.000 2.272 61 L HA 0.298 4.637 4.340 -0.001 0.000 0.289 61 L C -0.195 176.479 176.870 -0.327 0.000 1.032 61 L CA -0.682 53.905 54.840 -0.421 0.000 0.810 61 L CB 1.592 43.352 42.059 -0.497 0.000 1.205 61 L HN 0.599 nan 8.230 nan 0.000 0.422 62 Q N 4.500 124.172 119.800 -0.214 0.000 2.390 62 Q HA 0.516 4.855 4.340 -0.001 0.000 0.249 62 Q C -0.898 174.961 176.000 -0.234 0.000 0.996 62 Q CA -0.155 55.559 55.803 -0.148 0.000 0.899 62 Q CB 1.743 30.611 28.738 0.215 0.000 1.216 62 Q HN 0.538 nan 8.270 nan 0.000 0.465 63 I N 1.954 122.141 120.570 -0.639 0.000 2.362 63 I HA 0.298 4.467 4.170 -0.001 0.000 0.289 63 I C -0.888 174.934 176.117 -0.492 0.000 0.994 63 I CA -0.643 60.465 61.300 -0.320 0.000 1.158 63 I CB 0.976 38.887 38.000 -0.149 0.000 1.315 63 I HN 0.470 nan 8.210 nan 0.000 0.451 64 W N 5.162 126.517 121.300 0.092 0.000 2.278 64 W HA 0.281 4.941 4.660 -0.000 0.000 0.317 64 W C -0.065 176.479 176.519 0.041 0.000 1.030 64 W CA -0.476 56.924 57.345 0.092 0.000 1.334 64 W CB 0.860 30.415 29.460 0.159 0.000 1.215 64 W HN 0.350 nan 8.180 nan 0.000 0.405 65 D N 3.284 123.791 120.400 0.179 0.000 2.339 65 D HA 0.148 4.788 4.640 -0.001 0.000 0.241 65 D C 0.215 176.584 176.300 0.115 0.000 1.183 65 D CA -0.041 54.031 54.000 0.120 0.000 0.859 65 D CB 0.801 41.641 40.800 0.067 0.000 1.067 65 D HN 0.250 nan 8.370 nan 0.000 0.484 66 T N 0.803 115.422 114.554 0.107 0.000 2.928 66 T HA 0.691 5.041 4.350 -0.001 0.000 0.284 66 T C 0.443 175.210 174.700 0.111 0.000 1.008 66 T CA -1.006 61.164 62.100 0.117 0.000 1.057 66 T CB 1.495 70.473 68.868 0.182 0.000 1.018 66 T HN 0.423 nan 8.240 nan 0.000 0.493 67 A N 1.205 124.106 122.820 0.136 0.000 2.511 67 A HA 0.537 4.857 4.320 -0.001 0.000 0.242 67 A C 1.495 179.226 177.584 0.246 0.000 1.069 67 A CA -0.121 52.029 52.037 0.188 0.000 0.763 67 A CB -0.361 18.784 19.000 0.242 0.000 1.001 67 A HN 1.185 nan 8.150 nan 0.000 0.498 68 G N 0.930 109.868 108.800 0.229 0.000 2.603 68 G HA2 0.086 4.045 3.960 -0.001 0.000 0.214 68 G HA3 0.086 4.045 3.960 -0.001 0.000 0.214 68 G C 0.645 175.729 174.900 0.305 0.000 1.140 68 G CA -0.044 45.227 45.100 0.286 0.000 0.800 68 G HN 0.798 nan 8.290 nan 0.000 0.533 69 Q N 0.398 120.334 119.800 0.226 0.000 2.300 69 Q HA 0.073 4.412 4.340 -0.001 0.000 0.280 69 Q C 1.064 177.129 176.000 0.109 0.000 1.033 69 Q CA -0.094 55.779 55.803 0.116 0.000 0.903 69 Q CB 1.212 29.978 28.738 0.046 0.000 1.195 69 Q HN 0.455 nan 8.270 nan 0.000 0.386 70 E N 3.651 123.867 120.200 0.027 0.000 2.153 70 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 70 E C 1.576 178.124 176.600 -0.086 0.000 0.988 70 E CA 1.032 57.425 56.400 -0.012 0.000 0.811 70 E CB 0.195 29.868 29.700 -0.045 0.000 0.746 70 E HN 0.579 nan 8.360 nan 0.000 0.466 71 R N -0.409 119.959 120.500 -0.220 0.000 2.200 71 R HA -0.135 4.205 4.340 -0.001 0.000 0.234 71 R C 0.836 176.849 176.300 -0.479 0.000 1.127 71 R CA 1.207 57.062 56.100 -0.409 0.000 0.989 71 R CB -0.444 29.486 30.300 -0.617 0.000 0.869 71 R HN 0.133 nan 8.270 nan 0.000 0.459 72 F N 0.440 120.417 119.950 0.045 0.000 2.684 72 F HA 0.377 4.903 4.527 -0.001 0.000 0.298 72 F C 1.882 177.731 175.800 0.082 0.000 1.120 72 F CA -0.917 57.122 58.000 0.065 0.000 1.332 72 F CB 0.339 39.387 39.000 0.079 0.000 0.986 72 F HN -0.119 nan 8.300 nan 0.000 0.524 73 R N 1.179 121.775 120.500 0.159 0.000 2.092 73 R HA -0.121 4.218 4.340 -0.001 0.000 0.231 73 R C 2.256 178.609 176.300 0.088 0.000 1.119 73 R CA 1.974 58.156 56.100 0.137 0.000 0.970 73 R CB -0.540 29.782 30.300 0.036 0.000 0.864 73 R HN 0.252 nan 8.270 nan 0.000 0.440 74 S N -0.958 114.780 115.700 0.062 0.000 2.387 74 S HA -0.065 4.404 4.470 -0.001 0.000 0.226 74 S C 2.023 176.667 174.600 0.074 0.000 1.026 74 S CA 1.066 59.283 58.200 0.030 0.000 0.972 74 S CB -0.593 62.617 63.200 0.017 0.000 0.814 74 S HN 0.084 nan 8.310 nan 0.000 0.477 75 V N 3.311 123.317 119.914 0.154 0.000 2.287 75 V HA -0.207 3.912 4.120 -0.001 0.000 0.248 75 V C 3.257 179.509 176.094 0.264 0.000 1.053 75 V CA 2.282 64.705 62.300 0.204 0.000 1.027 75 V CB -1.794 30.175 31.823 0.245 0.000 0.646 75 V HN 0.879 nan 8.190 nan 0.000 0.447 76 T N -1.218 113.490 114.554 0.256 0.000 2.833 76 T HA -0.242 4.108 4.350 -0.001 0.000 0.269 76 T C 1.930 176.793 174.700 0.270 0.000 1.054 76 T CA 1.389 63.682 62.100 0.323 0.000 1.135 76 T CB -0.437 68.646 68.868 0.359 0.000 0.869 76 T HN 0.423 nan 8.240 nan 0.000 0.466 77 R N 0.726 121.207 120.500 -0.032 0.000 2.189 77 R HA 0.097 4.436 4.340 -0.001 0.000 0.223 77 R C 2.851 179.045 176.300 -0.177 0.000 1.092 77 R CA 1.006 56.847 56.100 -0.432 0.000 0.989 77 R CB -0.431 29.649 30.300 -0.366 0.000 0.876 77 R HN 0.384 nan 8.270 nan 0.000 0.457 78 S N -0.365 115.317 115.700 -0.030 0.000 2.447 78 S HA -0.102 4.368 4.470 -0.001 0.000 0.233 78 S C 1.058 175.527 174.600 -0.219 0.000 1.006 78 S CA 0.939 59.066 58.200 -0.122 0.000 0.957 78 S CB -0.019 63.073 63.200 -0.180 0.000 0.773 78 S HN 0.366 nan 8.310 nan 0.000 0.507 79 Y N -0.728 119.572 120.300 0.000 0.000 2.490 79 Y HA 0.191 4.741 4.550 -0.001 0.000 0.281 79 Y C 1.400 177.348 175.900 0.081 0.000 1.174 79 Y CA 0.024 58.063 58.100 -0.101 0.000 1.295 79 Y CB -0.053 38.264 38.460 -0.237 0.000 1.062 79 Y HN 0.290 nan 8.280 nan 0.000 0.522 80 Y N -0.074 120.260 120.300 0.057 0.000 2.243 80 Y HA -0.006 4.543 4.550 -0.001 0.000 0.293 80 Y C 1.594 177.526 175.900 0.054 0.000 1.124 80 Y CA 0.270 58.420 58.100 0.083 0.000 1.159 80 Y CB -0.382 38.132 38.460 0.089 0.000 1.008 80 Y HN -0.168 nan 8.280 nan 0.000 0.527 81 R N 0.459 121.068 120.500 0.182 0.000 2.502 81 R HA 0.102 4.442 4.340 -0.001 0.000 0.292 81 R C 1.080 177.437 176.300 0.095 0.000 0.998 81 R CA 1.241 57.404 56.100 0.106 0.000 1.056 81 R CB -0.316 30.011 30.300 0.045 0.000 0.939 81 R HN 0.679 nan 8.270 nan 0.000 0.411 82 G N 2.104 110.962 108.800 0.098 0.000 2.199 82 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.254 82 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.254 82 G C 0.124 175.109 174.900 0.141 0.000 0.982 82 G CA 0.125 45.291 45.100 0.110 0.000 0.632 82 G HN 0.921 nan 8.290 nan 0.000 0.529 83 A N 0.333 123.239 122.820 0.142 0.000 2.520 83 A HA 0.736 5.056 4.320 -0.001 0.000 0.245 83 A C 1.575 179.223 177.584 0.106 0.000 1.072 83 A CA 1.133 53.269 52.037 0.165 0.000 0.761 83 A CB 0.622 19.701 19.000 0.131 0.000 1.004 83 A HN 1.762 nan 8.150 nan 0.000 0.499 84 A N 2.525 125.430 122.820 0.141 0.000 2.030 84 A HA 0.496 4.816 4.320 -0.001 0.000 0.215 84 A C 1.153 178.694 177.584 -0.073 0.000 1.164 84 A CA 1.240 53.291 52.037 0.024 0.000 0.697 84 A CB -0.177 18.803 19.000 -0.033 0.000 0.827 84 A HN 1.735 nan 8.150 nan 0.000 0.457 85 G N -2.474 106.270 108.800 -0.092 0.000 2.690 85 G HA2 0.665 4.625 3.960 -0.001 0.000 0.291 85 G HA3 0.665 4.625 3.960 -0.001 0.000 0.291 85 G C -1.226 173.391 174.900 -0.473 0.000 1.403 85 G CA 0.065 44.888 45.100 -0.460 0.000 0.864 85 G HN 1.023 nan 8.290 nan 0.000 0.480 86 A N -0.050 122.479 122.820 -0.485 0.000 2.520 86 A HA 0.713 5.032 4.320 -0.001 0.000 0.298 86 A C -1.676 175.686 177.584 -0.371 0.000 1.051 86 A CA -0.546 51.281 52.037 -0.350 0.000 0.690 86 A CB 1.698 20.560 19.000 -0.230 0.000 1.281 86 A HN 0.710 nan 8.150 nan 0.000 0.402 87 L N 1.833 122.853 121.223 -0.339 0.000 2.265 87 L HA 0.506 4.846 4.340 -0.001 0.000 0.288 87 L C -0.367 176.372 176.870 -0.217 0.000 1.058 87 L CA -0.200 54.446 54.840 -0.323 0.000 0.809 87 L CB 1.098 42.882 42.059 -0.457 0.000 1.179 87 L HN 0.650 nan 8.230 nan 0.000 0.429 88 L N 5.828 126.963 121.223 -0.148 0.000 2.265 88 L HA 0.639 4.978 4.340 -0.001 0.000 0.289 88 L C -0.713 176.136 176.870 -0.035 0.000 1.033 88 L CA -0.106 54.671 54.840 -0.106 0.000 0.814 88 L CB 1.320 43.369 42.059 -0.016 0.000 1.203 88 L HN 0.294 nan 8.230 nan 0.000 0.423 89 V N 6.372 126.229 119.914 -0.095 0.000 2.513 89 V HA 0.545 4.664 4.120 -0.001 0.000 0.299 89 V C -0.549 175.588 176.094 0.072 0.000 1.035 89 V CA -0.555 61.723 62.300 -0.038 0.000 0.889 89 V CB 1.190 32.955 31.823 -0.096 0.000 0.988 89 V HN 0.766 nan 8.190 nan 0.000 0.440 90 Y N 0.954 121.271 120.300 0.028 0.000 2.662 90 Y HA 0.837 5.386 4.550 -0.001 0.000 0.335 90 Y C -0.840 175.109 175.900 0.082 0.000 1.066 90 Y CA -1.791 56.349 58.100 0.068 0.000 1.116 90 Y CB 1.342 39.877 38.460 0.125 0.000 1.308 90 Y HN 0.520 nan 8.280 nan 0.000 0.502 91 D N 1.476 121.958 120.400 0.137 0.000 2.303 91 D HA 0.194 4.833 4.640 -0.001 0.000 0.236 91 D C 0.892 177.265 176.300 0.122 0.000 1.068 91 D CA -0.642 53.378 54.000 0.034 0.000 0.830 91 D CB 1.242 42.100 40.800 0.097 0.000 1.109 91 D HN 0.791 nan 8.370 nan 0.000 0.496 92 I N 1.438 122.004 120.570 -0.006 0.000 2.700 92 I HA -0.106 4.063 4.170 -0.001 0.000 0.261 92 I C 1.354 177.534 176.117 0.106 0.000 1.219 92 I CA 1.305 62.674 61.300 0.116 0.000 1.463 92 I CB -0.437 37.604 38.000 0.068 0.000 1.092 92 I HN 0.332 nan 8.210 nan 0.000 0.452 93 T N -2.695 111.905 114.554 0.076 0.000 3.107 93 T HA 0.156 4.506 4.350 -0.001 0.000 0.249 93 T C 0.784 175.530 174.700 0.075 0.000 1.096 93 T CA 0.127 62.264 62.100 0.061 0.000 1.012 93 T CB -0.172 68.722 68.868 0.042 0.000 0.977 93 T HN 0.282 nan 8.240 nan 0.000 0.527 94 S N 0.388 116.155 115.700 0.113 0.000 2.664 94 S HA 0.432 4.902 4.470 -0.001 0.000 0.262 94 S C 0.842 175.527 174.600 0.142 0.000 1.229 94 S CA -0.893 57.377 58.200 0.116 0.000 1.151 94 S CB 0.974 64.246 63.200 0.120 0.000 1.054 94 S HN 0.387 nan 8.310 nan 0.000 0.483 95 R N 1.925 122.484 120.500 0.099 0.000 2.127 95 R HA -0.111 4.228 4.340 -0.001 0.000 0.238 95 R C 1.822 178.195 176.300 0.122 0.000 1.134 95 R CA 1.721 57.882 56.100 0.102 0.000 0.975 95 R CB -0.075 30.261 30.300 0.059 0.000 0.865 95 R HN 0.651 nan 8.270 nan 0.000 0.447 96 E N -0.081 120.176 120.200 0.096 0.000 2.160 96 E HA -0.163 4.187 4.350 -0.001 0.000 0.195 96 E C 1.691 178.356 176.600 0.108 0.000 0.991 96 E CA 2.105 58.553 56.400 0.080 0.000 0.810 96 E CB -0.202 29.539 29.700 0.070 0.000 0.742 96 E HN 0.460 nan 8.360 nan 0.000 0.466 97 T N -2.251 112.400 114.554 0.162 0.000 2.904 97 T HA -0.173 4.176 4.350 -0.001 0.000 0.267 97 T C 1.978 176.798 174.700 0.200 0.000 1.059 97 T CA 1.157 63.387 62.100 0.217 0.000 1.137 97 T CB -0.726 68.294 68.868 0.253 0.000 0.879 97 T HN 0.314 nan 8.240 nan 0.000 0.467 98 Y N 2.872 123.148 120.300 -0.040 0.000 2.200 98 Y HA 0.005 4.555 4.550 -0.001 0.000 0.290 98 Y C 2.136 177.827 175.900 -0.348 0.000 1.137 98 Y CA 1.439 59.311 58.100 -0.380 0.000 1.163 98 Y CB -0.584 37.582 38.460 -0.490 0.000 0.988 98 Y HN 0.133 nan 8.280 nan 0.000 0.518 99 N N 0.587 119.170 118.700 -0.196 0.000 2.272 99 N HA -0.149 4.591 4.740 -0.001 0.000 0.185 99 N C 1.714 177.078 175.510 -0.243 0.000 1.014 99 N CA 1.243 54.131 53.050 -0.270 0.000 0.870 99 N CB -0.575 37.855 38.487 -0.096 0.000 0.975 99 N HN 0.517 nan 8.380 nan 0.000 0.433 100 A N 0.257 123.010 122.820 -0.112 0.000 2.206 100 A HA 0.090 4.410 4.320 -0.001 0.000 0.211 100 A C 2.180 179.787 177.584 0.038 0.000 1.158 100 A CA 0.221 52.245 52.037 -0.021 0.000 0.761 100 A CB -0.387 18.715 19.000 0.170 0.000 0.801 100 A HN 0.185 nan 8.150 nan 0.000 0.473 101 L N -1.024 120.140 121.223 -0.098 0.000 2.093 101 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 101 L C 2.727 179.662 176.870 0.109 0.000 1.085 101 L CA 1.661 56.511 54.840 0.015 0.000 0.755 101 L CB -0.830 40.995 42.059 -0.391 0.000 0.904 101 L HN 0.303 nan 8.230 nan 0.000 0.435 102 T N -0.369 114.182 114.554 -0.006 0.000 2.720 102 T HA -0.200 4.149 4.350 -0.001 0.000 0.268 102 T C 1.609 176.341 174.700 0.053 0.000 1.037 102 T CA 1.886 64.049 62.100 0.106 0.000 1.144 102 T CB -0.399 68.495 68.868 0.044 0.000 0.864 102 T HN 0.444 nan 8.240 nan 0.000 0.444 103 N N -0.505 118.170 118.700 -0.040 0.000 2.188 103 N HA -0.083 4.657 4.740 -0.001 0.000 0.184 103 N C 1.665 177.125 175.510 -0.084 0.000 1.018 103 N CA 1.002 53.980 53.050 -0.121 0.000 0.858 103 N CB -0.124 38.208 38.487 -0.259 0.000 0.989 103 N HN 0.502 nan 8.380 nan 0.000 0.426 104 W N 1.053 122.379 121.300 0.043 0.000 2.381 104 W HA -0.056 4.604 4.660 -0.001 0.000 0.301 104 W C 2.136 178.710 176.519 0.091 0.000 1.205 104 W CA -0.120 57.275 57.345 0.084 0.000 1.285 104 W CB -0.441 29.064 29.460 0.076 0.000 1.133 104 W HN 0.087 nan 8.180 nan 0.000 0.521 105 L N 0.351 121.755 121.223 0.302 0.000 2.017 105 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 105 L C 2.295 179.245 176.870 0.134 0.000 1.073 105 L CA 2.258 57.211 54.840 0.188 0.000 0.745 105 L CB -1.357 40.796 42.059 0.157 0.000 0.894 105 L HN -0.137 nan 8.230 nan 0.000 0.432 106 T N -0.341 114.274 114.554 0.102 0.000 2.635 106 T HA -0.214 4.136 4.350 -0.001 0.000 0.267 106 T C 1.504 176.262 174.700 0.096 0.000 1.040 106 T CA 1.818 63.957 62.100 0.065 0.000 1.156 106 T CB -0.405 68.477 68.868 0.023 0.000 0.863 106 T HN 0.394 nan 8.240 nan 0.000 0.430 107 D N 0.913 121.396 120.400 0.138 0.000 2.144 107 D HA 0.032 4.672 4.640 -0.001 0.000 0.200 107 D C 2.315 178.818 176.300 0.338 0.000 0.978 107 D CA 1.146 55.262 54.000 0.193 0.000 0.833 107 D CB -0.483 40.456 40.800 0.231 0.000 0.961 107 D HN 0.413 nan 8.370 nan 0.000 0.470 108 A N 0.764 123.789 122.820 0.342 0.000 1.898 108 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 108 A C 2.180 179.858 177.584 0.157 0.000 1.181 108 A CA 1.151 53.335 52.037 0.245 0.000 0.620 108 A CB -0.327 18.729 19.000 0.093 0.000 0.819 108 A HN 0.106 nan 8.150 nan 0.000 0.442 109 R N -1.330 119.238 120.500 0.113 0.000 2.090 109 R HA 0.024 4.363 4.340 -0.001 0.000 0.228 109 R C 2.333 178.676 176.300 0.072 0.000 1.110 109 R CA 1.426 57.566 56.100 0.067 0.000 0.973 109 R CB -0.331 29.991 30.300 0.037 0.000 0.869 109 R HN 0.708 nan 8.270 nan 0.000 0.440 110 M N 0.538 120.189 119.600 0.085 0.000 2.123 110 M HA -0.082 4.398 4.480 -0.001 0.000 0.263 110 M C 1.587 177.936 176.300 0.081 0.000 1.069 110 M CA 1.719 57.057 55.300 0.064 0.000 1.133 110 M CB 0.192 32.818 32.600 0.043 0.000 1.356 110 M HN 0.087 nan 8.290 nan 0.000 0.415 111 L N -0.298 121.007 121.223 0.137 0.000 2.341 111 L HA 0.125 4.464 4.340 -0.001 0.000 0.214 111 L C 2.237 179.229 176.870 0.204 0.000 1.115 111 L CA 0.359 55.290 54.840 0.152 0.000 0.820 111 L CB -0.695 41.435 42.059 0.119 0.000 0.944 111 L HN 0.368 nan 8.230 nan 0.000 0.452 112 A N -0.205 122.740 122.820 0.208 0.000 2.666 112 A HA 0.413 4.733 4.320 -0.001 0.000 0.221 112 A C 0.789 178.424 177.584 0.085 0.000 2.097 112 A CA 0.760 52.883 52.037 0.142 0.000 0.835 112 A CB -0.064 18.988 19.000 0.086 0.000 1.409 112 A HN 0.308 nan 8.150 nan 0.000 0.531 113 S N -2.428 113.306 115.700 0.056 0.000 2.615 113 S HA 0.321 4.790 4.470 -0.001 0.000 0.269 113 S C 0.219 174.832 174.600 0.021 0.000 1.161 113 S CA 0.142 58.364 58.200 0.036 0.000 0.817 113 S CB 0.729 63.945 63.200 0.026 0.000 1.131 113 S HN 0.560 nan 8.310 nan 0.000 0.467 114 Q N 1.047 120.855 119.800 0.013 0.000 2.291 114 Q HA -0.051 4.289 4.340 -0.001 0.000 0.206 114 Q C 0.923 176.915 176.000 -0.013 0.000 0.976 114 Q CA 1.271 57.074 55.803 0.001 0.000 0.875 114 Q CB -0.692 28.045 28.738 -0.001 0.000 0.927 114 Q HN 0.686 nan 8.270 nan 0.000 0.450 115 N N 0.942 119.634 118.700 -0.013 0.000 2.463 115 N HA 0.083 4.822 4.740 -0.001 0.000 0.181 115 N C 0.595 176.076 175.510 -0.047 0.000 1.078 115 N CA 0.029 53.062 53.050 -0.028 0.000 0.902 115 N CB 0.373 38.848 38.487 -0.020 0.000 0.970 115 N HN 0.295 nan 8.380 nan 0.000 0.451 116 I N 2.145 122.689 120.570 -0.044 0.000 2.775 116 I HA -0.107 4.062 4.170 -0.001 0.000 0.290 116 I C -0.157 175.897 176.117 -0.104 0.000 1.203 116 I CA 0.009 61.266 61.300 -0.072 0.000 1.433 116 I CB 0.710 38.675 38.000 -0.058 0.000 1.354 116 I HN -0.289 nan 8.210 nan 0.000 0.579 117 V N 9.018 128.841 119.914 -0.152 0.000 2.432 117 V HA 0.254 4.374 4.120 -0.001 0.000 0.271 117 V C 0.302 176.269 176.094 -0.211 0.000 1.046 117 V CA -0.103 62.094 62.300 -0.172 0.000 0.945 117 V CB 0.866 32.574 31.823 -0.191 0.000 0.992 117 V HN 0.451 nan 8.190 nan 0.000 0.471 118 I N 6.052 126.527 120.570 -0.158 0.000 2.406 118 I HA 0.436 4.605 4.170 -0.001 0.000 0.290 118 I C -0.706 175.335 176.117 -0.128 0.000 0.999 118 I CA -0.565 60.642 61.300 -0.155 0.000 1.124 118 I CB 1.886 39.830 38.000 -0.093 0.000 1.289 118 I HN 0.324 nan 8.210 nan 0.000 0.441 119 I N 6.765 127.236 120.570 -0.165 0.000 2.321 119 I HA 0.252 4.422 4.170 -0.001 0.000 0.291 119 I C -0.200 175.893 176.117 -0.040 0.000 0.998 119 I CA -0.714 60.519 61.300 -0.112 0.000 1.227 119 I CB 1.375 39.259 38.000 -0.194 0.000 1.368 119 I HN 0.369 nan 8.210 nan 0.000 0.466 120 L N 7.720 129.000 121.223 0.095 0.000 2.319 120 L HA 0.339 4.678 4.340 -0.001 0.000 0.280 120 L C -0.556 176.491 176.870 0.295 0.000 1.099 120 L CA 0.362 55.341 54.840 0.231 0.000 0.828 120 L CB 0.635 42.902 42.059 0.346 0.000 1.150 120 L HN 0.634 nan 8.230 nan 0.000 0.442 121 C N 4.486 123.900 119.300 0.190 0.000 2.293 121 C HA 0.632 5.091 4.460 -0.001 0.000 0.323 121 C C 0.787 175.729 174.990 -0.080 0.000 1.240 121 C CA -0.968 58.080 59.018 0.050 0.000 1.497 121 C CB 0.349 28.035 27.740 -0.090 0.000 2.171 121 C HN 0.995 nan 8.230 nan 0.000 0.465 122 G N 3.253 111.992 108.800 -0.102 0.000 2.546 122 G HA2 0.326 4.286 3.960 -0.001 0.000 0.320 122 G HA3 0.326 4.286 3.960 -0.001 0.000 0.320 122 G C -0.257 174.418 174.900 -0.373 0.000 0.984 122 G CA 0.075 44.764 45.100 -0.686 0.000 1.183 122 G HN 0.729 nan 8.290 nan 0.000 0.443 123 N N 1.239 119.714 118.700 -0.376 0.000 2.447 123 N HA 0.283 5.023 4.740 -0.001 0.000 0.271 123 N C 0.682 176.122 175.510 -0.117 0.000 1.226 123 N CA -0.530 52.417 53.050 -0.172 0.000 0.980 123 N CB 0.476 38.896 38.487 -0.111 0.000 1.206 123 N HN 0.480 nan 8.380 nan 0.000 0.558 124 K N -0.694 119.668 120.400 -0.064 0.000 3.167 124 K HA -0.245 4.075 4.320 -0.001 0.000 0.272 124 K C 0.493 177.062 176.600 -0.051 0.000 1.137 124 K CA 0.575 56.835 56.287 -0.046 0.000 0.800 124 K CB -1.144 31.345 32.500 -0.018 0.000 1.253 124 K HN 0.608 nan 8.250 nan 0.000 0.497 125 K N 2.060 122.423 120.400 -0.062 0.000 2.127 125 K HA -0.221 4.099 4.320 -0.001 0.000 0.208 125 K C 1.677 178.244 176.600 -0.055 0.000 1.047 125 K CA 2.286 58.539 56.287 -0.055 0.000 0.927 125 K CB -0.016 32.443 32.500 -0.069 0.000 0.716 125 K HN 0.487 nan 8.250 nan 0.000 0.450 126 D N 0.387 120.746 120.400 -0.069 0.000 2.309 126 D HA -0.195 4.445 4.640 -0.001 0.000 0.212 126 D C 1.178 177.443 176.300 -0.058 0.000 0.968 126 D CA 0.827 54.783 54.000 -0.074 0.000 0.882 126 D CB -0.082 40.655 40.800 -0.106 0.000 0.918 126 D HN 0.345 nan 8.370 nan 0.000 0.503 127 L N 1.572 122.768 121.223 -0.045 0.000 2.783 127 L HA 0.074 4.414 4.340 -0.001 0.000 0.236 127 L C 1.142 178.004 176.870 -0.014 0.000 1.225 127 L CA -0.214 54.610 54.840 -0.027 0.000 1.026 127 L CB 0.048 42.097 42.059 -0.016 0.000 1.314 127 L HN -0.110 nan 8.230 nan 0.000 0.489 128 D N 0.751 121.140 120.400 -0.018 0.000 2.311 128 D HA -0.225 4.414 4.640 -0.001 0.000 0.212 128 D C 1.935 178.234 176.300 -0.002 0.000 0.972 128 D CA 1.153 55.149 54.000 -0.007 0.000 0.887 128 D CB 0.109 40.903 40.800 -0.011 0.000 0.915 128 D HN 0.253 nan 8.370 nan 0.000 0.497 129 A N 0.500 123.315 122.820 -0.007 0.000 2.024 129 A HA -0.170 4.150 4.320 -0.001 0.000 0.220 129 A C 1.311 178.897 177.584 0.003 0.000 1.164 129 A CA 1.635 53.670 52.037 -0.003 0.000 0.643 129 A CB -0.192 18.804 19.000 -0.006 0.000 0.806 129 A HN 0.123 nan 8.150 nan 0.000 0.451 130 D N -1.420 118.984 120.400 0.006 0.000 2.462 130 D HA 0.110 4.750 4.640 -0.001 0.000 0.221 130 D C 0.515 176.826 176.300 0.019 0.000 1.173 130 D CA -0.243 53.764 54.000 0.012 0.000 0.831 130 D CB -0.155 40.653 40.800 0.014 0.000 1.001 130 D HN 0.423 nan 8.370 nan 0.000 0.499 131 R N 1.401 121.912 120.500 0.018 0.000 2.523 131 R HA -0.067 4.272 4.340 -0.001 0.000 0.281 131 R C 0.531 176.844 176.300 0.021 0.000 0.969 131 R CA 0.872 56.988 56.100 0.027 0.000 1.093 131 R CB 0.404 30.722 30.300 0.030 0.000 0.917 131 R HN 0.053 nan 8.270 nan 0.000 0.408 132 E N 2.361 122.575 120.200 0.022 0.000 2.514 132 E HA 0.097 4.446 4.350 -0.001 0.000 0.215 132 E C -0.694 175.880 176.600 -0.044 0.000 0.946 132 E CA 0.002 56.404 56.400 0.003 0.000 1.038 132 E CB 1.189 30.901 29.700 0.020 0.000 1.069 132 E HN 0.306 nan 8.360 nan 0.000 0.503 133 V N 2.220 122.100 119.914 -0.057 0.000 2.487 133 V HA 0.179 4.298 4.120 -0.001 0.000 0.298 133 V C 0.293 176.336 176.094 -0.085 0.000 1.028 133 V CA -0.900 61.278 62.300 -0.202 0.000 0.860 133 V CB 1.557 33.173 31.823 -0.345 0.000 0.991 133 V HN 0.170 nan 8.190 nan 0.000 0.427 134 T N 1.045 115.542 114.554 -0.096 0.000 2.868 134 T HA 0.282 4.631 4.350 -0.001 0.000 0.292 134 T C 0.898 175.664 174.700 0.110 0.000 1.028 134 T CA -0.130 61.990 62.100 0.034 0.000 1.059 134 T CB 0.779 69.667 68.868 0.034 0.000 0.991 134 T HN 0.428 nan 8.240 nan 0.000 0.531 135 F N 1.322 121.329 119.950 0.094 0.000 2.134 135 F HA 0.026 4.553 4.527 -0.001 0.000 0.299 135 F C 1.885 177.798 175.800 0.188 0.000 1.097 135 F CA 1.265 59.395 58.000 0.218 0.000 1.264 135 F CB -0.511 38.592 39.000 0.172 0.000 1.001 135 F HN 0.532 nan 8.300 nan 0.000 0.479 136 L N 0.404 121.680 121.223 0.088 0.000 2.046 136 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 136 L C 2.631 179.441 176.870 -0.101 0.000 1.077 136 L CA 1.924 56.740 54.840 -0.040 0.000 0.747 136 L CB -0.981 41.117 42.059 0.066 0.000 0.896 136 L HN 0.332 nan 8.230 nan 0.000 0.432 137 E N 0.674 120.828 120.200 -0.077 0.000 2.106 137 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 137 E C 2.145 178.692 176.600 -0.088 0.000 0.984 137 E CA 1.151 57.509 56.400 -0.071 0.000 0.806 137 E CB -0.234 29.420 29.700 -0.077 0.000 0.750 137 E HN 0.379 nan 8.360 nan 0.000 0.458 138 A N 1.272 123.949 122.820 -0.238 0.000 1.969 138 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 138 A C 2.367 179.620 177.584 -0.552 0.000 1.169 138 A CA 1.405 53.231 52.037 -0.351 0.000 0.635 138 A CB -0.483 18.173 19.000 -0.573 0.000 0.810 138 A HN 0.270 nan 8.150 nan 0.000 0.445 139 S N -0.818 114.571 115.700 -0.517 0.000 2.382 139 S HA -0.151 4.319 4.470 -0.001 0.000 0.228 139 S C 2.061 176.558 174.600 -0.172 0.000 1.027 139 S CA 1.363 59.358 58.200 -0.342 0.000 0.991 139 S CB -0.287 62.684 63.200 -0.382 0.000 0.823 139 S HN 0.689 nan 8.310 nan 0.000 0.469 140 R N 0.158 120.588 120.500 -0.117 0.000 2.066 140 R HA -0.093 4.247 4.340 -0.001 0.000 0.232 140 R C 2.094 178.369 176.300 -0.041 0.000 1.131 140 R CA 1.429 57.497 56.100 -0.053 0.000 0.955 140 R CB -0.484 29.807 30.300 -0.015 0.000 0.851 140 R HN 0.401 nan 8.270 nan 0.000 0.432 141 F N 1.239 121.107 119.950 -0.137 0.000 2.091 141 F HA -0.219 4.308 4.527 -0.001 0.000 0.299 141 F C 2.111 177.818 175.800 -0.156 0.000 1.103 141 F CA 1.808 59.719 58.000 -0.148 0.000 1.228 141 F CB -0.591 38.308 39.000 -0.168 0.000 0.984 141 F HN 0.161 nan 8.300 nan 0.000 0.477 142 A N -0.192 122.503 122.820 -0.209 0.000 1.877 142 A HA -0.279 4.041 4.320 -0.001 0.000 0.216 142 A C 2.263 179.721 177.584 -0.210 0.000 1.186 142 A CA 1.829 53.734 52.037 -0.221 0.000 0.620 142 A CB -1.181 17.770 19.000 -0.081 0.000 0.822 142 A HN 0.611 nan 8.150 nan 0.000 0.443 143 Q N -0.450 119.262 119.800 -0.146 0.000 2.061 143 Q HA -0.244 4.096 4.340 -0.001 0.000 0.204 143 Q C 1.927 177.836 176.000 -0.151 0.000 0.984 143 Q CA 1.917 57.654 55.803 -0.111 0.000 0.846 143 Q CB -0.189 28.506 28.738 -0.072 0.000 0.902 143 Q HN 0.777 nan 8.270 nan 0.000 0.421 144 E N -0.150 119.932 120.200 -0.195 0.000 2.209 144 E HA -0.143 4.207 4.350 -0.001 0.000 0.196 144 E C 0.947 177.391 176.600 -0.260 0.000 0.993 144 E CA 0.884 57.160 56.400 -0.207 0.000 0.819 144 E CB 0.101 29.680 29.700 -0.202 0.000 0.745 144 E HN 0.379 nan 8.360 nan 0.000 0.477 145 N N 0.405 118.882 118.700 -0.372 0.000 2.204 145 N HA 0.019 4.758 4.740 -0.001 0.000 0.219 145 N C -0.898 174.474 175.510 -0.230 0.000 1.151 145 N CA 0.169 53.002 53.050 -0.362 0.000 0.867 145 N CB 0.833 38.944 38.487 -0.627 0.000 1.043 145 N HN 0.108 nan 8.380 nan 0.000 0.516 146 E N 0.775 120.870 120.200 -0.175 0.000 2.320 146 E HA -0.189 4.161 4.350 -0.001 0.000 0.234 146 E C -0.785 175.756 176.600 -0.098 0.000 1.183 146 E CA 0.457 56.790 56.400 -0.113 0.000 0.713 146 E CB -1.576 28.070 29.700 -0.090 0.000 1.226 146 E HN 0.411 nan 8.360 nan 0.000 0.382 147 L N 0.317 121.479 121.223 -0.102 0.000 2.334 147 L HA 0.530 4.869 4.340 -0.001 0.000 0.276 147 L C 0.462 177.336 176.870 0.007 0.000 1.014 147 L CA -0.837 53.973 54.840 -0.050 0.000 0.815 147 L CB 1.364 43.400 42.059 -0.039 0.000 1.268 147 L HN 0.113 nan 8.230 nan 0.000 0.428 148 M N 3.200 122.813 119.600 0.022 0.000 2.180 148 M HA 0.309 4.789 4.480 -0.001 0.000 0.358 148 M C -1.422 174.972 176.300 0.156 0.000 1.233 148 M CA -0.276 55.062 55.300 0.063 0.000 1.114 148 M CB 0.905 33.513 32.600 0.012 0.000 1.594 148 M HN 0.447 nan 8.290 nan 0.000 0.467 149 F N 6.828 126.786 119.950 0.012 0.000 2.444 149 F HA 0.649 5.176 4.527 -0.001 0.000 0.342 149 F C -1.906 173.946 175.800 0.086 0.000 1.121 149 F CA -1.135 56.896 58.000 0.053 0.000 0.997 149 F CB 0.866 39.894 39.000 0.046 0.000 1.130 149 F HN 0.501 nan 8.300 nan 0.000 0.454 150 L N 5.391 126.379 121.223 -0.393 0.000 2.408 150 L HA 0.453 4.793 4.340 -0.001 0.000 0.268 150 L C -0.643 175.911 176.870 -0.527 0.000 0.986 150 L CA -0.818 53.750 54.840 -0.453 0.000 0.820 150 L CB 2.345 44.286 42.059 -0.196 0.000 1.303 150 L HN 0.534 nan 8.230 nan 0.000 0.411 151 E N 1.506 121.436 120.200 -0.450 0.000 2.249 151 E HA 0.447 4.796 4.350 -0.001 0.000 0.280 151 E C -0.640 175.865 176.600 -0.158 0.000 1.016 151 E CA -0.368 55.894 56.400 -0.231 0.000 0.830 151 E CB 1.823 31.449 29.700 -0.124 0.000 1.081 151 E HN 0.617 nan 8.360 nan 0.000 0.395 152 T N -0.965 113.514 114.554 -0.124 0.000 2.916 152 T HA 0.532 4.881 4.350 -0.001 0.000 0.292 152 T C -0.379 174.280 174.700 -0.068 0.000 1.064 152 T CA -0.950 61.098 62.100 -0.087 0.000 1.011 152 T CB 1.812 70.634 68.868 -0.075 0.000 1.152 152 T HN 0.220 nan 8.240 nan 0.000 0.510 153 S N -0.276 115.398 115.700 -0.044 0.000 2.756 153 S HA 0.579 5.049 4.470 -0.001 0.000 0.303 153 S C 1.107 175.708 174.600 0.000 0.000 1.135 153 S CA -0.232 57.943 58.200 -0.042 0.000 1.066 153 S CB 0.629 63.785 63.200 -0.072 0.000 1.008 153 S HN 1.101 nan 8.310 nan 0.000 0.482 154 A N 4.524 127.374 122.820 0.050 0.000 2.070 154 A HA 0.028 4.347 4.320 -0.001 0.000 0.220 154 A C 1.803 179.469 177.584 0.138 0.000 1.159 154 A CA 1.210 53.343 52.037 0.160 0.000 0.656 154 A CB -0.487 18.679 19.000 0.276 0.000 0.800 154 A HN 0.830 nan 8.150 nan 0.000 0.453 155 L N 0.185 121.284 121.223 -0.206 0.000 2.023 155 L HA -0.076 4.263 4.340 -0.001 0.000 0.205 155 L C 2.629 179.357 176.870 -0.237 0.000 1.073 155 L CA 2.890 57.355 54.840 -0.625 0.000 0.745 155 L CB -0.756 40.818 42.059 -0.809 0.000 0.900 155 L HN 0.495 nan 8.230 nan 0.000 0.435 156 T N -4.420 110.050 114.554 -0.140 0.000 3.057 156 T HA 0.315 4.665 4.350 -0.001 0.000 0.254 156 T C 1.500 176.192 174.700 -0.014 0.000 1.094 156 T CA 0.453 62.510 62.100 -0.071 0.000 1.088 156 T CB 0.058 68.884 68.868 -0.070 0.000 0.934 156 T HN 0.631 nan 8.240 nan 0.000 0.497 157 G N 1.451 110.258 108.800 0.011 0.000 2.175 157 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.244 157 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.244 157 G C -0.134 174.784 174.900 0.029 0.000 0.982 157 G CA 0.155 45.283 45.100 0.048 0.000 0.641 157 G HN 0.879 nan 8.290 nan 0.000 0.527 158 E N 0.951 121.148 120.200 -0.005 0.000 2.493 158 E HA 0.253 4.602 4.350 -0.001 0.000 0.255 158 E C 1.103 177.691 176.600 -0.019 0.000 0.999 158 E CA 0.399 56.787 56.400 -0.020 0.000 0.934 158 E CB -0.040 29.633 29.700 -0.046 0.000 0.940 158 E HN 0.282 nan 8.360 nan 0.000 0.473 159 N N 2.207 120.899 118.700 -0.014 0.000 2.778 159 N HA -0.215 4.524 4.740 -0.001 0.000 0.249 159 N C 0.668 176.180 175.510 0.003 0.000 1.069 159 N CA 0.983 54.020 53.050 -0.021 0.000 0.831 159 N CB -1.440 37.006 38.487 -0.067 0.000 1.142 159 N HN 0.320 nan 8.380 nan 0.000 0.573 160 V N 0.515 120.463 119.914 0.056 0.000 2.255 160 V HA -0.180 3.939 4.120 -0.001 0.000 0.243 160 V C 2.354 178.565 176.094 0.195 0.000 1.038 160 V CA 2.328 64.701 62.300 0.122 0.000 1.008 160 V CB -0.351 31.579 31.823 0.179 0.000 0.645 160 V HN 0.414 nan 8.190 nan 0.000 0.449 161 E N 0.203 120.538 120.200 0.225 0.000 2.085 161 E HA -0.310 4.039 4.350 -0.001 0.000 0.194 161 E C 2.130 178.821 176.600 0.151 0.000 0.994 161 E CA 1.688 58.255 56.400 0.279 0.000 0.801 161 E CB -0.112 29.763 29.700 0.291 0.000 0.743 161 E HN 0.574 nan 8.360 nan 0.000 0.453 162 E N 0.181 120.432 120.200 0.086 0.000 2.118 162 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 162 E C 1.719 178.312 176.600 -0.011 0.000 0.992 162 E CA 1.445 57.867 56.400 0.037 0.000 0.804 162 E CB -0.366 29.338 29.700 0.007 0.000 0.741 162 E HN 0.386 nan 8.360 nan 0.000 0.458 163 A N -0.481 122.297 122.820 -0.071 0.000 1.877 163 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 163 A C 2.075 179.507 177.584 -0.254 0.000 1.186 163 A CA 1.497 53.412 52.037 -0.202 0.000 0.620 163 A CB -0.918 17.891 19.000 -0.320 0.000 0.822 163 A HN 0.348 nan 8.150 nan 0.000 0.443 164 F N -0.244 119.567 119.950 -0.232 0.000 2.146 164 F HA -0.118 4.409 4.527 -0.001 0.000 0.298 164 F C 2.449 178.264 175.800 0.025 0.000 1.096 164 F CA 1.449 59.341 58.000 -0.180 0.000 1.275 164 F CB -0.556 37.950 39.000 -0.824 0.000 1.008 164 F HN 0.019 nan 8.300 nan 0.000 0.480 165 V N -0.314 119.709 119.914 0.181 0.000 2.407 165 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 165 V C 2.405 178.568 176.094 0.115 0.000 1.055 165 V CA 1.638 64.035 62.300 0.162 0.000 1.049 165 V CB -0.601 31.298 31.823 0.125 0.000 0.662 165 V HN 0.340 nan 8.190 nan 0.000 0.455 166 Q N -1.142 118.689 119.800 0.051 0.000 2.084 166 Q HA -0.232 4.107 4.340 -0.001 0.000 0.202 166 Q C 2.466 178.470 176.000 0.007 0.000 0.978 166 Q CA 2.015 57.825 55.803 0.013 0.000 0.844 166 Q CB -0.921 27.800 28.738 -0.028 0.000 0.898 166 Q HN 0.721 nan 8.270 nan 0.000 0.426 167 C N 0.438 119.728 119.300 -0.018 0.000 2.413 167 C HA -0.125 4.335 4.460 -0.001 0.000 0.276 167 C C 2.874 177.928 174.990 0.107 0.000 1.236 167 C CA 1.142 60.105 59.018 -0.091 0.000 1.735 167 C CB -1.058 26.466 27.740 -0.359 0.000 2.031 167 C HN 0.593 nan 8.230 nan 0.000 0.474 168 A N 0.225 123.267 122.820 0.370 0.000 1.902 168 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 168 A C 2.274 180.000 177.584 0.237 0.000 1.181 168 A CA 1.617 53.938 52.037 0.474 0.000 0.623 168 A CB -0.634 18.627 19.000 0.435 0.000 0.818 168 A HN 0.748 nan 8.150 nan 0.000 0.443 169 R N -0.181 120.396 120.500 0.128 0.000 2.081 169 R HA -0.130 4.209 4.340 -0.001 0.000 0.235 169 R C 2.181 178.491 176.300 0.016 0.000 1.131 169 R CA 1.766 57.898 56.100 0.054 0.000 0.960 169 R CB -0.303 30.017 30.300 0.032 0.000 0.856 169 R HN 0.524 nan 8.270 nan 0.000 0.436 170 K N 0.343 120.742 120.400 -0.002 0.000 2.097 170 K HA -0.093 4.226 4.320 -0.001 0.000 0.206 170 K C 2.069 178.627 176.600 -0.070 0.000 1.049 170 K CA 1.189 57.453 56.287 -0.038 0.000 0.933 170 K CB -0.121 32.345 32.500 -0.057 0.000 0.717 170 K HN 0.168 nan 8.250 nan 0.000 0.442 171 I N 1.119 121.628 120.570 -0.101 0.000 2.202 171 I HA -0.278 3.892 4.170 -0.001 0.000 0.242 171 I C 2.187 178.206 176.117 -0.164 0.000 1.091 171 I CA 1.161 62.328 61.300 -0.223 0.000 1.368 171 I CB -0.250 37.436 38.000 -0.523 0.000 1.058 171 I HN 0.085 nan 8.210 nan 0.000 0.410 172 L N 0.464 121.647 121.223 -0.066 0.000 2.042 172 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 172 L C 2.152 178.989 176.870 -0.056 0.000 1.076 172 L CA 1.836 56.628 54.840 -0.080 0.000 0.749 172 L CB -0.756 41.238 42.059 -0.107 0.000 0.893 172 L HN 0.342 nan 8.230 nan 0.000 0.432 173 N N -0.426 118.251 118.700 -0.038 0.000 2.166 173 N HA -0.191 4.549 4.740 -0.001 0.000 0.186 173 N C 1.731 177.229 175.510 -0.020 0.000 1.019 173 N CA 0.922 53.959 53.050 -0.022 0.000 0.856 173 N CB 0.009 38.484 38.487 -0.019 0.000 0.993 173 N HN 0.325 nan 8.380 nan 0.000 0.426 174 K N 0.891 121.269 120.400 -0.037 0.000 2.057 174 K HA -0.095 4.225 4.320 -0.001 0.000 0.207 174 K C 1.987 178.583 176.600 -0.007 0.000 1.049 174 K CA 0.981 57.250 56.287 -0.030 0.000 0.931 174 K CB -0.170 32.297 32.500 -0.054 0.000 0.714 174 K HN 0.202 nan 8.250 nan 0.000 0.440 175 I N 0.946 121.513 120.570 -0.004 0.000 2.163 175 I HA -0.287 3.883 4.170 -0.001 0.000 0.243 175 I C 2.441 178.596 176.117 0.064 0.000 1.085 175 I CA 1.387 62.717 61.300 0.051 0.000 1.347 175 I CB -0.170 37.890 38.000 0.100 0.000 1.044 175 I HN 0.207 nan 8.210 nan 0.000 0.408 176 E N -0.015 120.213 120.200 0.046 0.000 2.047 176 E HA -0.052 4.297 4.350 -0.001 0.000 0.191 176 E C 0.557 177.181 176.600 0.039 0.000 0.987 176 E CA 0.907 57.339 56.400 0.053 0.000 0.799 176 E CB 0.325 30.049 29.700 0.040 0.000 0.752 176 E HN 0.305 nan 8.360 nan 0.000 0.449 177 S N 0.000 115.714 115.700 0.024 0.000 2.498 177 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 177 S CA 0.000 58.210 58.200 0.017 0.000 1.107 177 S CB 0.000 63.208 63.200 0.013 0.000 0.593 177 S HN 0.000 nan 8.310 nan 0.000 0.517