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 3e0x_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXLHYVHV GNKKSPNTLL FVHGSGCNLK IFGELEKYLE DYNCILLDLK DATA SEQUENCE GHGESKGQCP STVYGYIDNV ANFITNSEVT KHQKNITLIG YSXGGAIVLG DATA SEQUENCE VALKKLPNVR KVVSLSGGAR FDKLDKDFXE KIYHNQLDNN YLLECIGGID DATA SEQUENCE NPLSEKYFET LEKDPDIXIN DLIACKLIDL VDNLKNIDIP VKAIVAKDEL DATA SEQUENCE LTLVEYSEII KKEVENSELK IFETGKHFLL VVNAKGVAEE IKNFI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.627 174.600 0.046 0.000 1.055 -2 S CA 0.000 58.226 58.200 0.043 0.000 1.107 -2 S CB 0.000 63.223 63.200 0.039 0.000 0.593 -1 N N 0.174 118.909 118.700 0.058 0.000 2.934 -1 N HA 0.830 5.570 4.740 0.000 0.000 0.253 -1 N C -0.671 174.885 175.510 0.077 0.000 1.466 -1 N CA -0.577 52.509 53.050 0.060 0.000 0.858 -1 N CB 1.021 39.544 38.487 0.060 0.000 1.459 -1 N HN 1.133 nan 8.380 nan 0.000 0.532 3 H N 1.687 120.867 119.070 0.183 0.000 2.815 3 H HA 0.467 5.023 4.556 0.000 0.000 0.350 3 H C -1.247 174.191 175.328 0.184 0.000 1.080 3 H CA 0.418 56.553 56.048 0.144 0.000 1.433 3 H CB 0.645 30.453 29.762 0.077 0.000 1.432 3 H HN 0.391 nan 8.280 nan 0.000 0.592 4 Y N 1.829 121.755 120.300 -0.623 0.000 2.625 4 Y HA 0.525 5.075 4.550 0.000 0.000 0.338 4 Y C -1.728 173.883 175.900 -0.482 0.000 1.123 4 Y CA -1.107 56.722 58.100 -0.452 0.000 1.046 4 Y CB 0.497 38.859 38.460 -0.163 0.000 1.299 4 Y HN 0.504 nan 8.280 nan 0.000 0.464 5 V N -0.864 118.989 119.914 -0.101 0.000 2.680 5 V HA 0.591 4.711 4.120 0.000 0.000 0.309 5 V C -1.396 174.859 176.094 0.268 0.000 1.052 5 V CA -0.583 61.704 62.300 -0.021 0.000 0.908 5 V CB 1.713 33.535 31.823 -0.001 0.000 1.001 5 V HN 1.106 nan 8.190 nan 0.000 0.431 6 H N 2.903 122.054 119.070 0.135 0.000 2.708 6 H HA 0.785 5.341 4.556 0.000 0.000 0.320 6 H C -0.783 174.604 175.328 0.097 0.000 0.991 6 H CA -0.451 55.716 56.048 0.198 0.000 1.243 6 H CB 1.900 31.839 29.762 0.295 0.000 1.446 6 H HN 0.963 nan 8.280 nan 0.000 0.502 7 V N 1.828 121.845 119.914 0.173 0.000 3.156 7 V HA 0.916 5.036 4.120 0.000 0.000 0.310 7 V C 0.561 176.679 176.094 0.039 0.000 1.234 7 V CA 0.007 62.327 62.300 0.033 0.000 1.065 7 V CB 1.121 32.954 31.823 0.016 0.000 1.088 7 V HN 1.029 nan 8.190 nan 0.000 0.451 8 G N 1.376 110.185 108.800 0.014 0.000 2.584 8 G HA2 -0.194 3.766 3.960 0.000 0.000 0.229 8 G HA3 -0.194 3.766 3.960 0.000 0.000 0.229 8 G C -0.383 174.522 174.900 0.009 0.000 1.320 8 G CA 0.327 45.450 45.100 0.040 0.000 0.891 8 G HN 1.882 nan 8.290 nan 0.000 0.573 9 N N 0.967 119.685 118.700 0.031 0.000 2.482 9 N HA 0.308 5.048 4.740 0.000 0.000 0.242 9 N C 1.317 176.832 175.510 0.010 0.000 1.100 9 N CA 0.084 53.133 53.050 -0.001 0.000 0.946 9 N CB 0.581 39.058 38.487 -0.018 0.000 1.227 9 N HN 0.596 nan 8.380 nan 0.000 0.508 10 K N 1.618 122.003 120.400 -0.025 0.000 2.362 10 K HA 0.005 4.325 4.320 0.000 0.000 0.200 10 K C 0.637 177.264 176.600 0.045 0.000 1.046 10 K CA 0.744 57.026 56.287 -0.008 0.000 0.952 10 K CB 0.335 32.747 32.500 -0.147 0.000 0.753 10 K HN 0.351 nan 8.250 nan 0.000 0.466 11 K N 0.688 121.096 120.400 0.014 0.000 2.374 11 K HA 0.082 4.402 4.320 0.000 0.000 0.196 11 K C 0.503 177.105 176.600 0.002 0.000 1.023 11 K CA 0.042 56.337 56.287 0.013 0.000 1.103 11 K CB 0.589 33.088 32.500 -0.001 0.000 0.848 11 K HN -0.055 nan 8.250 nan 0.000 0.528 12 S N 2.783 118.481 115.700 -0.003 0.000 2.560 12 S HA 0.055 4.525 4.470 0.000 0.000 0.284 12 S C -1.429 173.166 174.600 -0.008 0.000 1.327 12 S CA -1.013 57.164 58.200 -0.038 0.000 1.055 12 S CB 0.733 63.890 63.200 -0.072 0.000 0.868 12 S HN 0.023 nan 8.310 nan 0.000 0.506 13 P HA 0.014 nan 4.420 nan 0.000 0.233 13 P C -0.322 176.992 177.300 0.023 0.000 1.167 13 P CA 0.529 63.628 63.100 -0.003 0.000 0.770 13 P CB -0.034 31.655 31.700 -0.018 0.000 0.837 14 N N 0.376 119.099 118.700 0.039 0.000 2.457 14 N HA 0.173 4.913 4.740 0.000 0.000 0.250 14 N C -0.508 175.120 175.510 0.197 0.000 0.982 14 N CA 0.204 53.343 53.050 0.147 0.000 0.941 14 N CB 0.989 39.667 38.487 0.317 0.000 1.120 14 N HN -0.133 nan 8.380 nan 0.000 0.505 15 T N 3.115 117.744 114.554 0.125 0.000 2.771 15 T HA 0.467 4.817 4.350 0.000 0.000 0.281 15 T C 0.301 175.029 174.700 0.045 0.000 0.982 15 T CA -0.440 61.723 62.100 0.105 0.000 0.978 15 T CB 0.907 69.809 68.868 0.057 0.000 0.930 15 T HN 0.156 nan 8.240 nan 0.000 0.447 16 L N 4.113 125.358 121.223 0.037 0.000 2.305 16 L HA 0.566 4.906 4.340 0.000 0.000 0.284 16 L C -0.814 175.962 176.870 -0.158 0.000 1.013 16 L CA -1.090 53.643 54.840 -0.178 0.000 0.819 16 L CB 1.474 43.346 42.059 -0.312 0.000 1.227 16 L HN 0.354 nan 8.230 nan 0.000 0.417 17 L N 4.178 125.259 121.223 -0.236 0.000 2.280 17 L HA 0.534 4.874 4.340 0.000 0.000 0.287 17 L C -0.989 175.726 176.870 -0.259 0.000 1.023 17 L CA 0.166 54.938 54.840 -0.114 0.000 0.819 17 L CB 0.748 42.779 42.059 -0.047 0.000 1.212 17 L HN 0.203 nan 8.230 nan 0.000 0.420 18 F N 4.716 124.517 119.950 -0.249 0.000 2.408 18 F HA 0.585 5.112 4.527 -0.000 0.000 0.344 18 F C 0.076 175.750 175.800 -0.211 0.000 1.112 18 F CA -0.707 57.023 58.000 -0.450 0.000 1.096 18 F CB 1.627 40.044 39.000 -0.971 0.000 1.129 18 F HN 0.097 nan 8.300 nan 0.000 0.486 19 V N 3.882 123.856 119.914 0.101 0.000 2.407 19 V HA 0.208 4.328 4.120 0.000 0.000 0.291 19 V C 0.245 176.548 176.094 0.348 0.000 1.018 19 V CA -0.905 61.465 62.300 0.117 0.000 0.842 19 V CB 0.857 32.659 31.823 -0.036 0.000 0.996 19 V HN 0.800 nan 8.190 nan 0.000 0.426 20 H N 3.170 122.475 119.070 0.391 0.000 2.408 20 H HA 0.690 5.246 4.556 0.000 0.000 0.352 20 H C 0.306 175.649 175.328 0.026 0.000 1.607 20 H CA 0.050 56.256 56.048 0.263 0.000 1.445 20 H CB 1.397 31.228 29.762 0.115 0.000 1.664 20 H HN 0.638 nan 8.280 nan 0.000 0.605 21 G N -0.667 108.253 108.800 0.200 0.000 3.119 21 G HA2 0.283 4.243 3.960 0.000 0.000 0.206 21 G HA3 0.283 4.243 3.960 0.000 0.000 0.206 21 G C -0.933 173.980 174.900 0.021 0.000 1.313 21 G CA -0.868 44.180 45.100 -0.087 0.000 1.010 21 G HN 0.600 nan 8.290 nan 0.000 0.578 22 S N -0.401 115.265 115.700 -0.057 0.000 2.525 22 S HA 0.389 4.859 4.470 0.000 0.000 0.285 22 S C 1.348 176.024 174.600 0.127 0.000 1.283 22 S CA 0.928 59.145 58.200 0.027 0.000 1.072 22 S CB 0.614 63.806 63.200 -0.013 0.000 0.867 22 S HN 2.007 nan 8.310 nan 0.000 0.492 23 G N 1.300 110.227 108.800 0.212 0.000 2.166 23 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 23 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 23 G C 0.422 175.401 174.900 0.130 0.000 0.986 23 G CA 0.368 45.563 45.100 0.159 0.000 0.683 23 G HN 1.146 nan 8.290 nan 0.000 0.527 24 C N -1.563 117.832 119.300 0.158 0.000 3.459 24 C HA 1.013 5.473 4.460 0.000 0.000 0.358 24 C C 0.103 174.912 174.990 -0.302 0.000 2.992 24 C CA -0.280 58.740 59.018 0.004 0.000 1.568 24 C CB 1.230 28.997 27.740 0.045 0.000 3.388 24 C HN 1.288 nan 8.230 nan 0.000 0.515 25 N N -1.592 116.801 118.700 -0.512 0.000 3.364 25 N HA 0.462 5.202 4.740 0.000 0.000 0.294 25 N C 0.212 175.501 175.510 -0.368 0.000 1.562 25 N CA -0.332 52.227 53.050 -0.818 0.000 0.862 25 N CB 0.258 38.591 38.487 -0.256 0.000 1.691 25 N HN 0.778 nan 8.380 nan 0.000 0.572 26 L N -2.376 118.825 121.223 -0.037 0.000 2.353 26 L HA 0.252 4.592 4.340 0.000 0.000 0.220 26 L C 1.363 178.322 176.870 0.147 0.000 1.133 26 L CA 1.194 56.166 54.840 0.221 0.000 0.798 26 L CB -0.724 41.475 42.059 0.234 0.000 0.922 26 L HN 0.538 nan 8.230 nan 0.000 0.445 27 K N -0.081 120.350 120.400 0.052 0.000 2.362 27 K HA -0.045 4.275 4.320 0.000 0.000 0.200 27 K C 1.908 178.556 176.600 0.079 0.000 1.046 27 K CA 1.014 57.344 56.287 0.071 0.000 0.952 27 K CB -0.294 32.233 32.500 0.045 0.000 0.753 27 K HN 0.285 nan 8.250 nan 0.000 0.466 28 I N 0.232 120.752 120.570 -0.084 0.000 2.614 28 I HA -0.174 3.996 4.170 0.000 0.000 0.258 28 I C 0.768 176.545 176.117 -0.566 0.000 1.189 28 I CA 1.136 62.252 61.300 -0.307 0.000 1.462 28 I CB -0.009 37.739 38.000 -0.419 0.000 1.092 28 I HN -0.003 nan 8.210 nan 0.000 0.442 29 F N 0.023 119.845 119.950 -0.214 0.000 2.731 29 F HA 0.269 4.796 4.527 -0.000 0.000 0.304 29 F C 2.265 177.889 175.800 -0.293 0.000 1.133 29 F CA 0.344 58.166 58.000 -0.297 0.000 1.380 29 F CB -1.062 37.754 39.000 -0.306 0.000 1.079 29 F HN 0.037 nan 8.300 nan 0.000 0.550 30 G N -0.175 108.582 108.800 -0.071 0.000 2.450 30 G HA2 -0.199 3.762 3.960 0.000 0.000 0.220 30 G HA3 -0.199 3.762 3.960 0.000 0.000 0.220 30 G C 1.743 176.619 174.900 -0.040 0.000 1.130 30 G CA 0.732 45.866 45.100 0.057 0.000 0.760 30 G HN 0.197 nan 8.290 nan 0.000 0.557 31 E N -0.150 119.890 120.200 -0.266 0.000 2.086 31 E HA 0.022 4.372 4.350 0.000 0.000 0.190 31 E C 2.472 179.079 176.600 0.012 0.000 0.975 31 E CA 0.194 56.518 56.400 -0.126 0.000 0.813 31 E CB -0.471 29.094 29.700 -0.225 0.000 0.768 31 E HN 0.367 nan 8.360 nan 0.000 0.457 32 L N 2.245 123.454 121.223 -0.024 0.000 2.083 32 L HA -0.167 4.173 4.340 0.000 0.000 0.209 32 L C 2.237 179.163 176.870 0.093 0.000 1.083 32 L CA 1.977 56.884 54.840 0.112 0.000 0.752 32 L CB -0.529 41.612 42.059 0.137 0.000 0.899 32 L HN 0.169 nan 8.230 nan 0.000 0.433 33 E N -0.802 119.353 120.200 -0.075 0.000 2.265 33 E HA -0.271 4.079 4.350 0.000 0.000 0.196 33 E C 1.783 178.324 176.600 -0.098 0.000 0.996 33 E CA 1.197 57.509 56.400 -0.147 0.000 0.832 33 E CB -0.417 29.125 29.700 -0.264 0.000 0.756 33 E HN 0.517 nan 8.360 nan 0.000 0.491 34 K N -0.175 120.119 120.400 -0.177 0.000 2.280 34 K HA -0.115 4.205 4.320 0.000 0.000 0.202 34 K C 0.648 176.945 176.600 -0.505 0.000 1.047 34 K CA 1.173 57.228 56.287 -0.388 0.000 0.942 34 K CB -0.066 32.081 32.500 -0.588 0.000 0.739 34 K HN 0.315 nan 8.250 nan 0.000 0.457 35 Y N -0.485 119.829 120.300 0.024 0.000 2.467 35 Y HA 0.220 4.770 4.550 0.000 0.000 0.250 35 Y C 0.870 176.823 175.900 0.087 0.000 1.155 35 Y CA -0.024 58.104 58.100 0.047 0.000 1.249 35 Y CB 0.539 39.017 38.460 0.031 0.000 1.146 35 Y HN -0.122 nan 8.280 nan 0.000 0.524 36 L N -0.322 121.009 121.223 0.179 0.000 3.202 36 L HA 0.238 4.578 4.340 0.000 0.000 0.278 36 L C 1.123 178.148 176.870 0.258 0.000 1.268 36 L CA 0.167 55.148 54.840 0.235 0.000 1.034 36 L CB 0.377 42.569 42.059 0.222 0.000 1.407 36 L HN 0.157 nan 8.230 nan 0.000 0.581 37 E N 0.306 120.600 120.200 0.157 0.000 2.338 37 E HA -0.159 4.191 4.350 0.000 0.000 0.197 37 E C 0.650 177.315 176.600 0.107 0.000 1.007 37 E CA 0.623 57.083 56.400 0.100 0.000 0.849 37 E CB 0.253 29.970 29.700 0.028 0.000 0.774 37 E HN 0.446 nan 8.360 nan 0.000 0.506 38 D N -0.660 119.829 120.400 0.147 0.000 2.355 38 D HA -0.014 4.626 4.640 0.000 0.000 0.218 38 D C -0.243 175.976 176.300 -0.135 0.000 1.004 38 D CA 0.658 54.655 54.000 -0.005 0.000 0.880 38 D CB 0.173 40.932 40.800 -0.069 0.000 0.911 38 D HN 0.146 nan 8.370 nan 0.000 0.528 39 Y N 0.008 120.344 120.300 0.061 0.000 2.534 39 Y HA 0.249 4.799 4.550 -0.000 0.000 0.329 39 Y C 0.729 176.683 175.900 0.091 0.000 1.154 39 Y CA -1.337 56.806 58.100 0.071 0.000 1.192 39 Y CB 0.805 39.317 38.460 0.086 0.000 1.275 39 Y HN -0.338 nan 8.280 nan 0.000 0.491 40 N N 1.143 119.996 118.700 0.254 0.000 2.439 40 N HA 0.189 4.929 4.740 0.000 0.000 0.243 40 N C -1.792 173.891 175.510 0.289 0.000 1.088 40 N CA -0.111 53.078 53.050 0.232 0.000 0.940 40 N CB -0.009 38.597 38.487 0.198 0.000 1.180 40 N HN 0.508 nan 8.380 nan 0.000 0.505 41 C N 4.858 124.348 119.300 0.318 0.000 2.295 41 C HA 0.532 4.993 4.460 0.000 0.000 0.331 41 C C 0.349 175.549 174.990 0.349 0.000 1.280 41 C CA -0.893 58.346 59.018 0.369 0.000 1.746 41 C CB -0.960 26.949 27.740 0.282 0.000 2.328 41 C HN 0.604 nan 8.230 nan 0.000 0.521 42 I N 4.327 125.085 120.570 0.313 0.000 2.410 42 I HA 0.391 4.561 4.170 0.000 0.000 0.286 42 I C -0.911 175.334 176.117 0.213 0.000 1.009 42 I CA -0.304 61.115 61.300 0.199 0.000 1.111 42 I CB 1.172 39.184 38.000 0.020 0.000 1.262 42 I HN 0.379 nan 8.210 nan 0.000 0.443 43 L N 7.452 128.764 121.223 0.148 0.000 2.298 43 L HA 0.504 4.844 4.340 0.000 0.000 0.284 43 L C -0.487 176.437 176.870 0.090 0.000 1.013 43 L CA -0.556 54.336 54.840 0.087 0.000 0.824 43 L CB 1.355 43.401 42.059 -0.022 0.000 1.221 43 L HN 0.407 nan 8.230 nan 0.000 0.418 44 L N -0.825 120.426 121.223 0.047 0.000 2.344 44 L HA 0.717 5.057 4.340 0.000 0.000 0.272 44 L C -0.499 176.465 176.870 0.155 0.000 1.035 44 L CA -0.403 54.414 54.840 -0.039 0.000 0.807 44 L CB 0.817 42.639 42.059 -0.395 0.000 1.237 44 L HN 0.255 nan 8.230 nan 0.000 0.442 45 D N 2.440 122.950 120.400 0.183 0.000 2.274 45 D HA 0.447 5.087 4.640 0.000 0.000 0.239 45 D C -0.032 176.433 176.300 0.273 0.000 1.104 45 D CA -0.037 54.162 54.000 0.332 0.000 0.840 45 D CB 1.552 42.557 40.800 0.341 0.000 1.100 45 D HN 0.550 nan 8.370 nan 0.000 0.477 46 L N 1.538 122.955 121.223 0.322 0.000 2.473 46 L HA 0.098 4.438 4.340 0.000 0.000 0.268 46 L C 1.207 178.309 176.870 0.387 0.000 1.215 46 L CA -0.155 54.783 54.840 0.162 0.000 0.823 46 L CB 0.363 42.292 42.059 -0.217 0.000 1.099 46 L HN 0.184 nan 8.230 nan 0.000 0.483 47 K N 1.126 121.753 120.400 0.377 0.000 2.511 47 K HA 0.060 4.380 4.320 0.000 0.000 0.280 47 K C 0.977 177.831 176.600 0.423 0.000 1.008 47 K CA 0.976 57.455 56.287 0.319 0.000 1.050 47 K CB 0.116 32.735 32.500 0.199 0.000 0.889 47 K HN 0.800 nan 8.250 nan 0.000 0.484 48 G N 2.749 111.700 108.800 0.252 0.000 2.179 48 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 48 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 48 G C -0.539 174.363 174.900 0.003 0.000 0.977 48 G CA 0.550 45.718 45.100 0.113 0.000 0.641 48 G HN 0.786 nan 8.290 nan 0.000 0.533 49 H N -0.726 118.430 119.070 0.143 0.000 2.621 49 H HA 0.597 5.153 4.556 0.000 0.000 0.360 49 H C 1.157 176.517 175.328 0.054 0.000 1.163 49 H CA 0.648 56.753 56.048 0.095 0.000 1.194 49 H CB 1.279 31.133 29.762 0.153 0.000 1.649 49 H HN 1.060 nan 8.280 nan 0.000 0.532 50 G N 1.545 110.405 108.800 0.098 0.000 2.651 50 G HA2 -0.354 3.606 3.960 0.000 0.000 0.315 50 G HA3 -0.354 3.606 3.960 0.000 0.000 0.315 50 G C 0.661 175.558 174.900 -0.005 0.000 1.258 50 G CA 0.711 45.833 45.100 0.037 0.000 1.002 50 G HN 0.642 nan 8.290 nan 0.000 0.551 51 E N 0.953 121.109 120.200 -0.072 0.000 2.463 51 E HA 0.252 4.602 4.350 0.000 0.000 0.193 51 E C 0.619 177.181 176.600 -0.064 0.000 1.041 51 E CA 0.330 56.598 56.400 -0.221 0.000 0.879 51 E CB 0.452 29.716 29.700 -0.727 0.000 0.997 51 E HN 0.246 nan 8.360 nan 0.000 0.478 52 S N 1.888 117.644 115.700 0.093 0.000 2.400 52 S HA 0.191 4.661 4.470 0.000 0.000 0.295 52 S C 0.296 174.964 174.600 0.114 0.000 1.113 52 S CA -0.259 58.033 58.200 0.154 0.000 1.064 52 S CB 0.772 64.108 63.200 0.226 0.000 0.990 52 S HN 0.041 nan 8.310 nan 0.000 0.502 53 K N 2.042 122.491 120.400 0.080 0.000 2.258 53 K HA 0.583 4.903 4.320 0.000 0.000 0.264 53 K C 0.688 177.328 176.600 0.067 0.000 1.007 53 K CA -0.055 56.266 56.287 0.056 0.000 0.941 53 K CB 0.674 33.196 32.500 0.037 0.000 0.966 53 K HN 0.810 nan 8.250 nan 0.000 0.480 54 G N 0.777 109.605 108.800 0.047 0.000 2.357 54 G HA2 -0.097 3.863 3.960 0.000 0.000 0.643 54 G HA3 -0.097 3.863 3.960 0.000 0.000 0.643 54 G C -1.655 173.265 174.900 0.033 0.000 1.358 54 G CA -1.037 44.089 45.100 0.043 0.000 0.986 54 G HN 0.496 nan 8.290 nan 0.000 0.620 55 Q N -0.480 119.331 119.800 0.019 0.000 2.311 55 Q HA 0.486 4.826 4.340 0.000 0.000 0.272 55 Q C 0.538 176.548 176.000 0.017 0.000 1.012 55 Q CA -0.097 55.709 55.803 0.006 0.000 0.891 55 Q CB 0.320 29.054 28.738 -0.007 0.000 1.201 55 Q HN 0.825 nan 8.270 nan 0.000 0.391 56 C N 8.048 127.363 119.300 0.026 0.000 2.648 56 C HA 0.251 4.711 4.460 0.000 0.000 0.415 56 C C -1.847 173.115 174.990 -0.048 0.000 1.366 56 C CA -0.986 58.083 59.018 0.085 0.000 1.756 56 C CB -0.691 27.141 27.740 0.153 0.000 2.549 56 C HN 0.783 nan 8.230 nan 0.000 0.597 57 P HA 0.042 nan 4.420 nan 0.000 0.266 57 P C 0.321 177.463 177.300 -0.264 0.000 1.193 57 P CA 0.566 63.433 63.100 -0.389 0.000 0.770 57 P CB 0.474 31.701 31.700 -0.788 0.000 0.836 58 S N -0.642 114.985 115.700 -0.121 0.000 2.548 58 S HA 0.062 4.532 4.470 0.000 0.000 0.215 58 S C 0.778 175.393 174.600 0.025 0.000 0.976 58 S CA 0.397 58.584 58.200 -0.021 0.000 0.908 58 S CB -0.354 62.835 63.200 -0.019 0.000 0.781 58 S HN 0.711 nan 8.310 nan 0.000 0.519 59 T N -2.390 112.165 114.554 0.001 0.000 2.906 59 T HA 0.518 4.868 4.350 0.000 0.000 0.295 59 T C 1.011 175.778 174.700 0.112 0.000 1.061 59 T CA -0.707 61.448 62.100 0.092 0.000 1.000 59 T CB 1.503 70.471 68.868 0.167 0.000 1.103 59 T HN -0.219 nan 8.240 nan 0.000 0.486 60 V N 1.186 121.157 119.914 0.095 0.000 2.490 60 V HA -0.125 3.995 4.120 0.000 0.000 0.250 60 V C 2.070 178.152 176.094 -0.022 0.000 1.061 60 V CA 1.634 63.977 62.300 0.071 0.000 1.064 60 V CB -1.284 30.487 31.823 -0.086 0.000 0.670 60 V HN 0.908 nan 8.190 nan 0.000 0.461 61 Y N 1.349 121.700 120.300 0.085 0.000 2.207 61 Y HA -0.166 4.385 4.550 0.000 0.000 0.287 61 Y C 2.545 178.459 175.900 0.023 0.000 1.156 61 Y CA 1.511 59.640 58.100 0.049 0.000 1.182 61 Y CB -1.280 37.196 38.460 0.027 0.000 0.979 61 Y HN 0.271 nan 8.280 nan 0.000 0.521 62 G N -1.043 107.821 108.800 0.107 0.000 2.421 62 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 62 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 62 G C 1.275 176.146 174.900 -0.048 0.000 1.171 62 G CA 1.086 46.166 45.100 -0.035 0.000 0.775 62 G HN 0.379 nan 8.290 nan 0.000 0.543 63 Y N 0.691 121.016 120.300 0.042 0.000 2.181 63 Y HA -0.022 4.529 4.550 0.000 0.000 0.288 63 Y C 2.757 178.661 175.900 0.007 0.000 1.146 63 Y CA 0.765 58.870 58.100 0.008 0.000 1.164 63 Y CB -0.425 38.014 38.460 -0.035 0.000 0.982 63 Y HN 0.134 nan 8.280 nan 0.000 0.515 64 I N -0.117 120.550 120.570 0.162 0.000 2.163 64 I HA -0.329 3.841 4.170 0.000 0.000 0.243 64 I C 1.887 178.066 176.117 0.104 0.000 1.085 64 I CA 1.618 62.982 61.300 0.107 0.000 1.347 64 I CB -0.371 37.682 38.000 0.089 0.000 1.044 64 I HN 0.165 nan 8.210 nan 0.000 0.408 65 D N 0.721 121.185 120.400 0.106 0.000 2.117 65 D HA -0.149 4.491 4.640 0.000 0.000 0.197 65 D C 1.923 178.275 176.300 0.087 0.000 0.987 65 D CA 1.075 55.127 54.000 0.086 0.000 0.829 65 D CB -0.478 40.366 40.800 0.072 0.000 0.961 65 D HN 0.302 nan 8.370 nan 0.000 0.460 66 N N 0.218 118.974 118.700 0.095 0.000 2.120 66 N HA -0.100 4.640 4.740 0.000 0.000 0.188 66 N C 2.015 177.608 175.510 0.139 0.000 1.024 66 N CA 0.492 53.610 53.050 0.113 0.000 0.852 66 N CB -0.479 38.082 38.487 0.124 0.000 1.003 66 N HN 0.097 nan 8.380 nan 0.000 0.424 67 V N 1.423 121.409 119.914 0.121 0.000 2.427 67 V HA -0.109 4.011 4.120 0.000 0.000 0.248 67 V C 2.384 178.562 176.094 0.140 0.000 1.051 67 V CA 1.589 63.956 62.300 0.112 0.000 1.048 67 V CB -0.931 30.923 31.823 0.051 0.000 0.666 67 V HN 0.279 nan 8.190 nan 0.000 0.456 68 A N 0.685 123.566 122.820 0.102 0.000 1.902 68 A HA -0.283 4.037 4.320 0.000 0.000 0.217 68 A C 2.072 179.702 177.584 0.076 0.000 1.181 68 A CA 2.270 54.355 52.037 0.079 0.000 0.623 68 A CB -0.843 18.193 19.000 0.061 0.000 0.818 68 A HN 0.613 nan 8.150 nan 0.000 0.443 69 N N -1.025 117.729 118.700 0.090 0.000 2.120 69 N HA -0.179 4.561 4.740 0.000 0.000 0.188 69 N C 1.401 176.955 175.510 0.073 0.000 1.024 69 N CA 1.908 55.000 53.050 0.070 0.000 0.852 69 N CB -0.475 38.060 38.487 0.080 0.000 1.003 69 N HN 0.427 nan 8.380 nan 0.000 0.424 70 F N 0.789 120.735 119.950 -0.006 0.000 2.075 70 F HA -0.011 4.516 4.527 0.000 0.000 0.297 70 F C 2.013 177.773 175.800 -0.067 0.000 1.113 70 F CA 1.350 59.333 58.000 -0.029 0.000 1.218 70 F CB -0.334 38.655 39.000 -0.018 0.000 0.984 70 F HN 0.060 nan 8.300 nan 0.000 0.472 71 I N -0.356 120.281 120.570 0.112 0.000 2.163 71 I HA -0.352 3.818 4.170 0.000 0.000 0.243 71 I C 2.216 178.251 176.117 -0.137 0.000 1.085 71 I CA 1.940 63.233 61.300 -0.013 0.000 1.347 71 I CB -0.852 37.176 38.000 0.047 0.000 1.044 71 I HN 0.161 nan 8.210 nan 0.000 0.408 72 T N 0.288 114.786 114.554 -0.094 0.000 2.904 72 T HA -0.049 4.301 4.350 0.000 0.000 0.267 72 T C 1.536 176.136 174.700 -0.166 0.000 1.059 72 T CA 1.156 63.193 62.100 -0.107 0.000 1.137 72 T CB -0.090 68.745 68.868 -0.054 0.000 0.879 72 T HN 0.324 nan 8.240 nan 0.000 0.467 73 N N 0.692 119.273 118.700 -0.199 0.000 2.257 73 N HA 0.082 4.822 4.740 0.000 0.000 0.200 73 N C 0.582 175.919 175.510 -0.289 0.000 1.163 73 N CA 0.074 53.004 53.050 -0.200 0.000 0.891 73 N CB 0.415 38.833 38.487 -0.114 0.000 1.067 73 N HN 0.387 nan 8.380 nan 0.000 0.497 74 S N 1.099 116.502 115.700 -0.495 0.000 2.562 74 S HA 0.145 4.615 4.470 0.000 0.000 0.281 74 S C 1.125 175.467 174.600 -0.431 0.000 1.333 74 S CA -0.267 57.573 58.200 -0.600 0.000 1.052 74 S CB 1.589 63.976 63.200 -1.356 0.000 0.884 74 S HN -0.010 nan 8.310 nan 0.000 0.506 75 E N 1.569 121.608 120.200 -0.268 0.000 2.265 75 E HA -0.083 4.267 4.350 0.000 0.000 0.196 75 E C 1.753 178.250 176.600 -0.171 0.000 0.996 75 E CA 0.706 57.009 56.400 -0.161 0.000 0.832 75 E CB -0.277 29.404 29.700 -0.031 0.000 0.756 75 E HN 0.590 nan 8.360 nan 0.000 0.491 76 V N 1.200 120.939 119.914 -0.291 0.000 3.129 76 V HA -0.093 4.027 4.120 0.000 0.000 0.259 76 V C 1.881 177.802 176.094 -0.288 0.000 1.116 76 V CA 2.016 64.134 62.300 -0.304 0.000 1.127 76 V CB -0.087 31.417 31.823 -0.531 0.000 0.742 76 V HN 0.414 nan 8.190 nan 0.000 0.474 77 T N -3.218 111.129 114.554 -0.344 0.000 2.954 77 T HA 0.056 4.406 4.350 0.000 0.000 0.252 77 T C 1.679 176.242 174.700 -0.228 0.000 0.983 77 T CA 0.398 62.354 62.100 -0.240 0.000 0.941 77 T CB -0.108 68.623 68.868 -0.229 0.000 1.141 77 T HN 0.555 nan 8.240 nan 0.000 0.500 78 K N 1.016 121.211 120.400 -0.341 0.000 2.209 78 K HA -0.123 4.197 4.320 0.000 0.000 0.204 78 K C 1.460 177.818 176.600 -0.403 0.000 1.048 78 K CA 1.339 57.386 56.287 -0.401 0.000 0.940 78 K CB -0.452 31.740 32.500 -0.513 0.000 0.729 78 K HN 0.402 nan 8.250 nan 0.000 0.451 79 H N 0.324 119.354 119.070 -0.067 0.000 2.586 79 H HA 0.206 4.762 4.556 0.000 0.000 0.273 79 H C 0.072 175.380 175.328 -0.032 0.000 0.997 79 H CA -0.098 55.925 56.048 -0.042 0.000 1.177 79 H CB 0.392 30.134 29.762 -0.032 0.000 1.471 79 H HN 0.196 nan 8.280 nan 0.000 0.538 80 Q N 1.363 121.183 119.800 0.034 0.000 2.286 80 Q HA 0.096 4.436 4.340 0.000 0.000 0.257 80 Q C 0.869 176.876 176.000 0.012 0.000 0.941 80 Q CA -0.101 55.716 55.803 0.024 0.000 0.912 80 Q CB 1.628 30.368 28.738 0.002 0.000 1.192 80 Q HN 0.118 nan 8.270 nan 0.000 0.410 81 K N 1.251 121.661 120.400 0.017 0.000 2.367 81 K HA 0.066 4.386 4.320 0.000 0.000 0.194 81 K C 0.190 176.790 176.600 0.001 0.000 1.027 81 K CA 0.106 56.398 56.287 0.009 0.000 1.075 81 K CB 0.454 32.960 32.500 0.011 0.000 0.845 81 K HN 0.347 nan 8.250 nan 0.000 0.529 82 N N 1.142 119.845 118.700 0.004 0.000 2.752 82 N HA 0.234 4.974 4.740 0.000 0.000 0.260 82 N C -1.386 174.124 175.510 0.001 0.000 1.562 82 N CA -0.205 52.844 53.050 -0.001 0.000 0.788 82 N CB 0.093 38.583 38.487 0.004 0.000 1.192 82 N HN -0.076 nan 8.380 nan 0.000 0.503 83 I N 1.007 121.571 120.570 -0.011 0.000 2.342 83 I HA 0.263 4.433 4.170 0.000 0.000 0.291 83 I C 0.172 176.265 176.117 -0.039 0.000 1.010 83 I CA -0.311 60.977 61.300 -0.020 0.000 1.308 83 I CB 1.481 39.469 38.000 -0.020 0.000 1.400 83 I HN 0.151 nan 8.210 nan 0.000 0.488 84 T N 7.343 121.858 114.554 -0.064 0.000 2.771 84 T HA 0.515 4.865 4.350 0.000 0.000 0.281 84 T C -0.072 174.545 174.700 -0.138 0.000 0.982 84 T CA -0.529 61.518 62.100 -0.089 0.000 0.978 84 T CB 0.871 69.672 68.868 -0.112 0.000 0.930 84 T HN 0.273 nan 8.240 nan 0.000 0.447 85 L N 4.157 125.321 121.223 -0.099 0.000 2.312 85 L HA 0.577 4.917 4.340 0.000 0.000 0.281 85 L C -0.286 176.485 176.870 -0.165 0.000 1.070 85 L CA -0.706 54.056 54.840 -0.130 0.000 0.805 85 L CB 0.804 42.828 42.059 -0.058 0.000 1.174 85 L HN 0.518 nan 8.230 nan 0.000 0.434 86 I N 2.365 122.766 120.570 -0.283 0.000 2.411 86 I HA 0.431 4.601 4.170 0.000 0.000 0.284 86 I C 0.271 176.345 176.117 -0.071 0.000 1.012 86 I CA -0.232 60.920 61.300 -0.247 0.000 1.119 86 I CB 1.822 39.497 38.000 -0.541 0.000 1.261 86 I HN 0.624 nan 8.210 nan 0.000 0.448 87 G N 4.976 113.815 108.800 0.065 0.000 2.470 87 G HA2 0.483 4.443 3.960 0.000 0.000 0.320 87 G HA3 0.483 4.443 3.960 0.000 0.000 0.320 87 G C -1.822 173.251 174.900 0.288 0.000 1.245 87 G CA -0.370 44.828 45.100 0.163 0.000 0.935 87 G HN 0.406 nan 8.290 nan 0.000 0.476 88 Y N 3.512 123.950 120.300 0.229 0.000 2.360 88 Y HA 0.607 5.157 4.550 0.000 0.000 0.337 88 Y C 0.485 176.433 175.900 0.080 0.000 1.039 88 Y CA -0.273 57.910 58.100 0.139 0.000 1.109 88 Y CB 1.619 40.115 38.460 0.059 0.000 1.201 88 Y HN 1.312 nan 8.280 nan 0.000 0.458 92 G N 1.673 110.513 108.800 0.067 0.000 2.421 92 G HA2 0.139 4.099 3.960 0.000 0.000 0.216 92 G HA3 0.139 4.099 3.960 0.000 0.000 0.216 92 G C 2.013 176.957 174.900 0.074 0.000 1.171 92 G CA 2.071 47.230 45.100 0.099 0.000 0.775 92 G HN 1.061 nan 8.290 nan 0.000 0.543 93 A N 0.658 123.546 122.820 0.113 0.000 1.902 93 A HA 0.038 4.359 4.320 0.000 0.000 0.217 93 A C 2.416 180.002 177.584 0.003 0.000 1.181 93 A CA 1.340 53.415 52.037 0.064 0.000 0.623 93 A CB -0.362 18.733 19.000 0.159 0.000 0.818 93 A HN 0.391 nan 8.150 nan 0.000 0.443 94 I N 0.274 120.840 120.570 -0.007 0.000 2.179 94 I HA -0.240 3.930 4.170 0.000 0.000 0.242 94 I C 2.511 178.624 176.117 -0.006 0.000 1.088 94 I CA 1.672 62.960 61.300 -0.020 0.000 1.357 94 I CB -0.325 37.645 38.000 -0.052 0.000 1.051 94 I HN 0.351 nan 8.210 nan 0.000 0.409 95 V N -1.100 118.813 119.914 -0.002 0.000 2.548 95 V HA -0.159 3.961 4.120 0.000 0.000 0.249 95 V C 2.215 178.315 176.094 0.009 0.000 1.055 95 V CA 1.232 63.534 62.300 0.003 0.000 1.065 95 V CB -0.861 30.962 31.823 0.000 0.000 0.681 95 V HN 0.341 nan 8.190 nan 0.000 0.462 96 L N 1.445 122.672 121.223 0.007 0.000 2.046 96 L HA 0.022 4.362 4.340 0.000 0.000 0.208 96 L C 2.883 179.758 176.870 0.007 0.000 1.077 96 L CA 1.795 56.638 54.840 0.005 0.000 0.747 96 L CB -1.243 40.811 42.059 -0.008 0.000 0.896 96 L HN 0.486 nan 8.230 nan 0.000 0.432 97 G N -0.522 108.276 108.800 -0.002 0.000 2.422 97 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 97 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 97 G C 1.581 176.502 174.900 0.036 0.000 1.146 97 G CA 0.843 45.950 45.100 0.011 0.000 0.769 97 G HN 0.197 nan 8.290 nan 0.000 0.547 98 V N 1.534 121.466 119.914 0.029 0.000 2.427 98 V HA -0.109 4.011 4.120 0.000 0.000 0.248 98 V C 3.311 179.423 176.094 0.030 0.000 1.051 98 V CA 1.810 64.131 62.300 0.034 0.000 1.048 98 V CB -0.810 31.030 31.823 0.029 0.000 0.666 98 V HN 0.464 nan 8.190 nan 0.000 0.456 99 A N -0.059 122.776 122.820 0.025 0.000 1.940 99 A HA -0.194 4.126 4.320 0.000 0.000 0.219 99 A C 2.154 179.755 177.584 0.028 0.000 1.176 99 A CA 1.845 53.897 52.037 0.025 0.000 0.631 99 A CB -0.590 18.425 19.000 0.026 0.000 0.814 99 A HN 0.533 nan 8.150 nan 0.000 0.446 100 L N -0.821 120.422 121.223 0.033 0.000 2.465 100 L HA -0.088 4.252 4.340 0.000 0.000 0.224 100 L C 1.955 178.848 176.870 0.039 0.000 1.145 100 L CA 0.643 55.505 54.840 0.038 0.000 0.834 100 L CB -0.203 41.886 42.059 0.049 0.000 0.944 100 L HN 0.213 nan 8.230 nan 0.000 0.451 101 K N 0.130 120.553 120.400 0.039 0.000 2.432 101 K HA -0.019 4.301 4.320 0.000 0.000 0.196 101 K C 0.340 176.954 176.600 0.024 0.000 1.038 101 K CA 0.158 56.466 56.287 0.035 0.000 0.986 101 K CB 0.104 32.628 32.500 0.039 0.000 0.782 101 K HN 0.078 nan 8.250 nan 0.000 0.485 102 K N 0.583 120.996 120.400 0.021 0.000 3.096 102 K HA -0.166 4.154 4.320 0.000 0.000 0.266 102 K C -0.259 176.347 176.600 0.010 0.000 1.043 102 K CA 0.443 56.739 56.287 0.015 0.000 0.758 102 K CB -2.665 29.843 32.500 0.014 0.000 1.260 102 K HN 0.253 nan 8.250 nan 0.000 0.481 103 L N 1.502 122.731 121.223 0.010 0.000 2.453 103 L HA 0.032 4.372 4.340 0.000 0.000 0.272 103 L C -0.132 176.737 176.870 -0.002 0.000 1.182 103 L CA -1.325 53.517 54.840 0.003 0.000 0.858 103 L CB 0.080 42.141 42.059 0.003 0.000 1.120 103 L HN -0.013 nan 8.230 nan 0.000 0.474 104 P HA -0.120 nan 4.420 nan 0.000 0.220 104 P C 0.501 177.797 177.300 -0.007 0.000 1.148 104 P CA 1.224 64.321 63.100 -0.005 0.000 0.803 104 P CB 0.206 31.903 31.700 -0.005 0.000 0.782 105 N N -0.762 117.931 118.700 -0.011 0.000 2.280 105 N HA 0.047 4.788 4.740 0.000 0.000 0.192 105 N C 0.055 175.557 175.510 -0.013 0.000 1.109 105 N CA 0.127 53.169 53.050 -0.013 0.000 0.855 105 N CB 0.417 38.893 38.487 -0.018 0.000 0.974 105 N HN 0.046 nan 8.380 nan 0.000 0.482 106 V N 2.559 122.467 119.914 -0.010 0.000 2.389 106 V HA 0.194 4.315 4.120 0.000 0.000 0.264 106 V C 1.149 177.236 176.094 -0.012 0.000 1.049 106 V CA -0.178 62.116 62.300 -0.010 0.000 0.932 106 V CB 1.416 33.238 31.823 -0.002 0.000 1.011 106 V HN 0.060 nan 8.190 nan 0.000 0.475 107 R N 3.072 123.559 120.500 -0.022 0.000 2.250 107 R HA 0.365 4.705 4.340 0.000 0.000 0.194 107 R C 0.207 176.482 176.300 -0.043 0.000 0.927 107 R CA 0.311 56.391 56.100 -0.033 0.000 1.052 107 R CB 0.505 30.777 30.300 -0.045 0.000 1.055 107 R HN 0.537 nan 8.270 nan 0.000 0.537 108 K N 0.030 120.409 120.400 -0.034 0.000 2.556 108 K HA 0.516 4.836 4.320 0.000 0.000 0.274 108 K C -1.382 175.262 176.600 0.073 0.000 0.966 108 K CA -0.683 55.605 56.287 0.003 0.000 0.865 108 K CB 3.209 35.621 32.500 -0.147 0.000 1.444 108 K HN -0.283 nan 8.250 nan 0.000 0.433 109 V N 1.457 121.479 119.914 0.180 0.000 2.841 109 V HA 0.451 4.571 4.120 0.000 0.000 0.310 109 V C -1.053 175.131 176.094 0.150 0.000 1.090 109 V CA -0.881 61.491 62.300 0.120 0.000 0.930 109 V CB 2.224 34.085 31.823 0.063 0.000 1.014 109 V HN 0.479 nan 8.190 nan 0.000 0.425 110 V N 2.607 122.554 119.914 0.056 0.000 2.487 110 V HA 0.531 4.652 4.120 0.000 0.000 0.298 110 V C 0.017 176.113 176.094 0.003 0.000 1.028 110 V CA -0.403 61.887 62.300 -0.017 0.000 0.860 110 V CB 2.006 33.815 31.823 -0.024 0.000 0.991 110 V HN 0.856 nan 8.190 nan 0.000 0.427 111 S N 5.286 120.987 115.700 0.002 0.000 2.448 111 S HA 0.596 5.066 4.470 0.000 0.000 0.320 111 S C -0.899 173.756 174.600 0.091 0.000 1.071 111 S CA -0.479 57.755 58.200 0.057 0.000 1.113 111 S CB 0.547 63.776 63.200 0.048 0.000 0.972 111 S HN 0.588 nan 8.310 nan 0.000 0.465 112 L N 5.425 126.743 121.223 0.158 0.000 2.265 112 L HA 0.529 4.870 4.340 0.000 0.000 0.289 112 L C 0.296 177.330 176.870 0.274 0.000 1.033 112 L CA 0.703 55.663 54.840 0.200 0.000 0.814 112 L CB 0.625 42.824 42.059 0.234 0.000 1.203 112 L HN 0.824 nan 8.230 nan 0.000 0.423 113 S N 2.852 118.695 115.700 0.239 0.000 3.550 113 S HA -0.124 4.347 4.470 0.000 0.000 0.372 113 S C 0.445 175.230 174.600 0.308 0.000 0.966 113 S CA 0.834 59.205 58.200 0.285 0.000 1.229 113 S CB -1.956 61.414 63.200 0.284 0.000 0.917 113 S HN 1.221 nan 8.310 nan 0.000 0.496 114 G N -0.467 108.508 108.800 0.292 0.000 3.252 114 G HA2 0.952 4.912 3.960 0.000 0.000 0.181 114 G HA3 0.952 4.912 3.960 0.000 0.000 0.181 114 G C -0.068 175.053 174.900 0.368 0.000 1.187 114 G CA -0.022 45.287 45.100 0.348 0.000 0.886 114 G HN 1.343 nan 8.290 nan 0.000 0.615 115 G N -3.202 105.694 108.800 0.160 0.000 2.325 115 G HA2 0.577 4.537 3.960 0.000 0.000 0.297 115 G HA3 0.577 4.537 3.960 0.000 0.000 0.297 115 G C -0.097 174.530 174.900 -0.455 0.000 1.448 115 G CA 0.404 45.324 45.100 -0.300 0.000 0.838 115 G HN 1.500 nan 8.290 nan 0.000 0.579 116 A N -0.542 121.977 122.820 -0.502 0.000 2.303 116 A HA 0.721 5.041 4.320 0.000 0.000 0.217 116 A C 0.979 178.271 177.584 -0.487 0.000 1.205 116 A CA 1.216 53.034 52.037 -0.365 0.000 0.875 116 A CB 0.132 19.014 19.000 -0.197 0.000 0.910 116 A HN 0.904 nan 8.150 nan 0.000 0.501 117 R N -1.518 118.456 120.500 -0.877 0.000 2.604 117 R HA 0.443 4.783 4.340 0.000 0.000 0.261 117 R C -2.066 173.468 176.300 -1.277 0.000 1.080 117 R CA -0.557 55.111 56.100 -0.721 0.000 0.917 117 R CB 0.633 30.713 30.300 -0.366 0.000 1.252 117 R HN 0.072 nan 8.270 nan 0.000 0.456 118 F N 3.847 123.526 119.950 -0.451 0.000 2.597 118 F HA 0.185 4.712 4.527 0.000 0.000 0.336 118 F C 0.947 176.642 175.800 -0.174 0.000 1.432 118 F CA -0.704 56.967 58.000 -0.548 0.000 1.120 118 F CB 1.056 39.914 39.000 -0.237 0.000 1.253 118 F HN 0.558 nan 8.300 nan 0.000 0.546 119 D N -0.460 119.913 120.400 -0.045 0.000 2.363 119 D HA -0.096 4.544 4.640 0.000 0.000 0.220 119 D C 0.881 177.277 176.300 0.159 0.000 0.994 119 D CA 0.625 54.671 54.000 0.077 0.000 0.890 119 D CB 0.157 40.980 40.800 0.039 0.000 0.906 119 D HN 0.366 nan 8.370 nan 0.000 0.530 120 K N 0.328 120.907 120.400 0.297 0.000 2.414 120 K HA 0.242 4.562 4.320 0.000 0.000 0.204 120 K C 0.415 177.151 176.600 0.226 0.000 1.026 120 K CA -0.378 56.054 56.287 0.241 0.000 1.108 120 K CB 0.929 33.562 32.500 0.221 0.000 0.855 120 K HN 0.081 nan 8.250 nan 0.000 0.517 121 L N 2.299 123.676 121.223 0.256 0.000 2.593 121 L HA -0.091 4.249 4.340 0.000 0.000 0.287 121 L C 0.488 177.441 176.870 0.138 0.000 1.243 121 L CA 0.117 55.091 54.840 0.224 0.000 0.890 121 L CB -0.056 42.134 42.059 0.218 0.000 1.134 121 L HN 0.203 nan 8.230 nan 0.000 0.502 122 D N 2.724 123.195 120.400 0.118 0.000 2.531 122 D HA -0.079 4.561 4.640 0.000 0.000 0.239 122 D C 0.911 177.207 176.300 -0.005 0.000 1.144 122 D CA 0.011 54.013 54.000 0.003 0.000 0.869 122 D CB 0.811 41.477 40.800 -0.224 0.000 1.160 122 D HN 0.299 nan 8.370 nan 0.000 0.484 123 K N 3.124 123.507 120.400 -0.029 0.000 2.057 123 K HA -0.108 4.212 4.320 0.000 0.000 0.206 123 K C 1.226 177.783 176.600 -0.072 0.000 1.050 123 K CA 1.047 57.303 56.287 -0.052 0.000 0.935 123 K CB -0.219 32.255 32.500 -0.044 0.000 0.715 123 K HN 0.547 nan 8.250 nan 0.000 0.439 124 D N 0.272 120.630 120.400 -0.069 0.000 2.117 124 D HA -0.099 4.541 4.640 0.000 0.000 0.197 124 D C 1.038 177.305 176.300 -0.056 0.000 0.987 124 D CA 0.376 54.335 54.000 -0.068 0.000 0.829 124 D CB -0.325 40.434 40.800 -0.067 0.000 0.961 124 D HN 0.028 nan 8.370 nan 0.000 0.460 128 K N 1.164 121.542 120.400 -0.038 0.000 2.063 128 K HA -0.055 4.265 4.320 0.000 0.000 0.208 128 K C 1.820 178.424 176.600 0.006 0.000 1.048 128 K CA 1.650 57.927 56.287 -0.018 0.000 0.928 128 K CB -0.081 32.380 32.500 -0.065 0.000 0.713 128 K HN 0.140 nan 8.250 nan 0.000 0.442 129 I N 0.547 121.047 120.570 -0.116 0.000 2.163 129 I HA -0.286 3.884 4.170 0.000 0.000 0.243 129 I C 2.075 178.269 176.117 0.127 0.000 1.085 129 I CA 1.712 62.971 61.300 -0.069 0.000 1.347 129 I CB -1.055 36.841 38.000 -0.174 0.000 1.044 129 I HN 0.242 nan 8.210 nan 0.000 0.408 130 Y N 0.029 120.289 120.300 -0.067 0.000 2.403 130 Y HA -0.228 4.322 4.550 0.000 0.000 0.291 130 Y C 1.930 177.714 175.900 -0.193 0.000 1.143 130 Y CA 0.702 58.744 58.100 -0.097 0.000 1.257 130 Y CB -0.254 38.159 38.460 -0.078 0.000 0.984 130 Y HN 0.320 nan 8.280 nan 0.000 0.550 131 H N -0.637 118.481 119.070 0.079 0.000 2.519 131 H HA 0.115 4.671 4.556 0.000 0.000 0.289 131 H C 0.418 175.746 175.328 -0.000 0.000 1.040 131 H CA -0.089 55.975 56.048 0.026 0.000 1.165 131 H CB -0.220 29.554 29.762 0.019 0.000 1.462 131 H HN 0.154 nan 8.280 nan 0.000 0.555 132 N N 1.212 119.943 118.700 0.051 0.000 2.776 132 N HA -0.172 4.568 4.740 0.000 0.000 0.249 132 N C -1.114 174.410 175.510 0.023 0.000 1.111 132 N CA 0.232 53.290 53.050 0.013 0.000 0.711 132 N CB -0.445 38.039 38.487 -0.004 0.000 1.065 132 N HN 0.386 nan 8.380 nan 0.000 0.556 133 Q N 0.900 120.716 119.800 0.027 0.000 2.330 133 Q HA 0.401 4.741 4.340 0.000 0.000 0.269 133 Q C -0.181 175.815 176.000 -0.007 0.000 1.022 133 Q CA -0.356 55.460 55.803 0.021 0.000 0.796 133 Q CB 2.213 30.971 28.738 0.033 0.000 1.271 133 Q HN 0.366 nan 8.270 nan 0.000 0.450 134 L N 2.938 124.176 121.223 0.025 0.000 2.262 134 L HA 0.282 4.622 4.340 0.000 0.000 0.288 134 L C -0.337 176.624 176.870 0.151 0.000 1.035 134 L CA -0.496 54.380 54.840 0.061 0.000 0.820 134 L CB 0.834 42.939 42.059 0.078 0.000 1.204 134 L HN 0.473 nan 8.230 nan 0.000 0.424 135 D N 3.601 124.162 120.400 0.268 0.000 2.383 135 D HA -0.031 4.609 4.640 0.000 0.000 0.245 135 D C 0.832 177.335 176.300 0.339 0.000 1.263 135 D CA 0.190 54.381 54.000 0.319 0.000 0.936 135 D CB 0.764 41.813 40.800 0.416 0.000 1.053 135 D HN 0.551 nan 8.370 nan 0.000 0.507 136 N N 3.596 122.430 118.700 0.224 0.000 2.244 136 N HA -0.193 4.547 4.740 0.000 0.000 0.183 136 N C 1.397 176.987 175.510 0.134 0.000 1.016 136 N CA 0.962 54.137 53.050 0.208 0.000 0.866 136 N CB -0.046 38.548 38.487 0.178 0.000 0.980 136 N HN 0.425 nan 8.380 nan 0.000 0.430 137 N N -0.939 117.828 118.700 0.111 0.000 2.104 137 N HA -0.220 4.520 4.740 0.000 0.000 0.190 137 N C 1.663 177.189 175.510 0.026 0.000 1.024 137 N CA 1.248 54.328 53.050 0.050 0.000 0.853 137 N CB -0.370 38.154 38.487 0.061 0.000 1.008 137 N HN 0.354 nan 8.380 nan 0.000 0.424 138 Y N 0.623 120.895 120.300 -0.046 0.000 2.263 138 Y HA 0.048 4.598 4.550 0.000 0.000 0.292 138 Y C 1.891 177.642 175.900 -0.248 0.000 1.130 138 Y CA 1.180 59.170 58.100 -0.183 0.000 1.179 138 Y CB -0.236 38.050 38.460 -0.290 0.000 0.998 138 Y HN 0.095 nan 8.280 nan 0.000 0.532 139 L N -0.617 120.551 121.223 -0.091 0.000 2.012 139 L HA -0.284 4.056 4.340 0.000 0.000 0.210 139 L C 2.407 179.136 176.870 -0.235 0.000 1.073 139 L CA 1.502 56.287 54.840 -0.091 0.000 0.748 139 L CB -0.733 41.469 42.059 0.238 0.000 0.891 139 L HN 0.285 nan 8.230 nan 0.000 0.431 140 L N -0.482 120.580 121.223 -0.270 0.000 2.083 140 L HA -0.233 4.107 4.340 0.000 0.000 0.209 140 L C 2.621 179.251 176.870 -0.400 0.000 1.083 140 L CA 1.245 55.800 54.840 -0.475 0.000 0.752 140 L CB -0.432 41.386 42.059 -0.402 0.000 0.899 140 L HN 0.336 nan 8.230 nan 0.000 0.433 141 E N -0.427 119.558 120.200 -0.358 0.000 2.110 141 E HA -0.244 4.106 4.350 0.000 0.000 0.193 141 E C 2.301 178.663 176.600 -0.397 0.000 0.988 141 E CA 1.601 57.792 56.400 -0.349 0.000 0.804 141 E CB 0.005 29.498 29.700 -0.345 0.000 0.745 141 E HN 0.551 nan 8.360 nan 0.000 0.458 142 C N 0.361 119.345 119.300 -0.527 0.000 2.435 142 C HA -0.078 4.382 4.460 0.000 0.000 0.279 142 C C 2.514 177.365 174.990 -0.231 0.000 1.321 142 C CA 0.638 59.395 59.018 -0.435 0.000 1.752 142 C CB -0.948 26.472 27.740 -0.534 0.000 1.959 142 C HN 0.631 nan 8.230 nan 0.000 0.500 143 I N -0.906 119.486 120.570 -0.297 0.000 3.578 143 I HA 0.359 4.529 4.170 0.000 0.000 0.295 143 I C 1.383 177.348 176.117 -0.254 0.000 1.280 143 I CA 1.132 62.237 61.300 -0.326 0.000 1.347 143 I CB -0.592 36.882 38.000 -0.876 0.000 1.051 143 I HN 0.244 nan 8.210 nan 0.000 0.460 144 G N 0.542 109.201 108.800 -0.234 0.000 2.132 144 G HA2 0.105 4.065 3.960 0.000 0.000 0.228 144 G HA3 0.105 4.065 3.960 0.000 0.000 0.228 144 G C 0.734 175.526 174.900 -0.180 0.000 1.000 144 G CA -0.158 44.845 45.100 -0.162 0.000 0.693 144 G HN 1.590 nan 8.290 nan 0.000 0.515 145 G N -1.152 107.482 108.800 -0.276 0.000 2.828 145 G HA2 0.177 4.137 3.960 0.000 0.000 0.463 145 G HA3 0.177 4.137 3.960 0.000 0.000 0.463 145 G C 0.298 175.051 174.900 -0.245 0.000 1.394 145 G CA 0.189 45.130 45.100 -0.265 0.000 0.862 145 G HN 1.796 nan 8.290 nan 0.000 0.540 146 I N -2.938 117.512 120.570 -0.199 0.000 3.927 146 I HA 0.348 4.518 4.170 0.000 0.000 0.332 146 I C 1.146 177.239 176.117 -0.040 0.000 1.485 146 I CA -0.092 61.139 61.300 -0.114 0.000 1.131 146 I CB 0.401 38.329 38.000 -0.121 0.000 1.092 146 I HN 0.425 nan 8.210 nan 0.000 0.410 147 D N 1.171 121.544 120.400 -0.044 0.000 2.144 147 D HA -0.156 4.484 4.640 0.000 0.000 0.199 147 D C 0.722 177.024 176.300 0.004 0.000 0.984 147 D CA 0.939 54.927 54.000 -0.020 0.000 0.834 147 D CB -0.041 40.743 40.800 -0.027 0.000 0.955 147 D HN 0.443 nan 8.370 nan 0.000 0.465 148 N N 1.801 120.510 118.700 0.015 0.000 2.452 148 N HA -0.026 4.714 4.740 0.000 0.000 0.266 148 N C -1.607 173.941 175.510 0.063 0.000 1.209 148 N CA -1.243 51.830 53.050 0.039 0.000 0.929 148 N CB 1.787 40.304 38.487 0.051 0.000 1.063 148 N HN -0.089 nan 8.380 nan 0.000 0.472 149 P HA -0.140 nan 4.420 nan 0.000 0.218 149 P C 1.595 178.954 177.300 0.098 0.000 1.148 149 P CA 1.053 64.189 63.100 0.060 0.000 0.822 149 P CB 0.378 32.103 31.700 0.043 0.000 0.784 150 L N -0.559 120.740 121.223 0.126 0.000 2.046 150 L HA -0.138 4.202 4.340 0.000 0.000 0.208 150 L C 2.660 179.720 176.870 0.317 0.000 1.077 150 L CA 1.554 56.523 54.840 0.216 0.000 0.747 150 L CB -1.148 41.012 42.059 0.168 0.000 0.896 150 L HN -0.016 nan 8.230 nan 0.000 0.432 151 S N -0.587 115.279 115.700 0.277 0.000 2.368 151 S HA -0.231 4.239 4.470 0.000 0.000 0.225 151 S C 1.885 176.717 174.600 0.386 0.000 1.030 151 S CA 1.419 59.884 58.200 0.442 0.000 0.999 151 S CB -0.169 63.213 63.200 0.303 0.000 0.844 151 S HN 0.433 nan 8.310 nan 0.000 0.459 152 E N 1.430 121.752 120.200 0.204 0.000 2.058 152 E HA -0.229 4.121 4.350 0.000 0.000 0.194 152 E C 2.117 178.820 176.600 0.172 0.000 0.997 152 E CA 1.269 57.764 56.400 0.158 0.000 0.801 152 E CB -0.100 29.648 29.700 0.080 0.000 0.746 152 E HN 0.400 nan 8.360 nan 0.000 0.450 153 K N -0.594 119.863 120.400 0.095 0.000 2.026 153 K HA -0.196 4.124 4.320 0.000 0.000 0.208 153 K C 1.937 178.465 176.600 -0.121 0.000 1.048 153 K CA 1.711 57.952 56.287 -0.077 0.000 0.929 153 K CB -0.216 32.148 32.500 -0.227 0.000 0.713 153 K HN 0.221 nan 8.250 nan 0.000 0.439 154 Y N -0.750 119.634 120.300 0.141 0.000 2.395 154 Y HA -0.078 4.472 4.550 0.000 0.000 0.293 154 Y C 1.933 178.025 175.900 0.319 0.000 1.123 154 Y CA 0.647 58.805 58.100 0.096 0.000 1.227 154 Y CB -0.181 38.169 38.460 -0.185 0.000 1.012 154 Y HN 0.085 nan 8.280 nan 0.000 0.552 155 F N 1.335 121.570 119.950 0.476 0.000 2.202 155 F HA -0.190 4.337 4.527 0.000 0.000 0.301 155 F C 1.980 177.877 175.800 0.162 0.000 1.082 155 F CA 1.434 59.632 58.000 0.331 0.000 1.313 155 F CB 0.017 39.100 39.000 0.138 0.000 1.024 155 F HN -0.029 nan 8.300 nan 0.000 0.495 156 E N -0.590 119.698 120.200 0.146 0.000 2.418 156 E HA -0.106 4.244 4.350 0.000 0.000 0.197 156 E C 2.215 178.788 176.600 -0.046 0.000 1.026 156 E CA 1.227 57.633 56.400 0.010 0.000 0.862 156 E CB -0.837 28.878 29.700 0.025 0.000 0.799 156 E HN 0.521 nan 8.360 nan 0.000 0.518 157 T N -1.595 112.945 114.554 -0.024 0.000 3.113 157 T HA 0.031 4.381 4.350 0.000 0.000 0.256 157 T C 0.926 175.598 174.700 -0.047 0.000 1.131 157 T CA -0.256 61.823 62.100 -0.034 0.000 1.074 157 T CB -0.067 68.799 68.868 -0.003 0.000 0.944 157 T HN -0.161 nan 8.240 nan 0.000 0.516 158 L N 2.539 123.708 121.223 -0.091 0.000 2.483 158 L HA 0.230 4.570 4.340 0.000 0.000 0.275 158 L C 0.722 177.534 176.870 -0.097 0.000 1.220 158 L CA 0.179 54.950 54.840 -0.114 0.000 0.833 158 L CB 0.139 42.040 42.059 -0.263 0.000 1.102 158 L HN 0.254 nan 8.230 nan 0.000 0.490 159 E N 2.566 122.729 120.200 -0.062 0.000 2.442 159 E HA -0.074 4.276 4.350 0.000 0.000 0.262 159 E C 0.613 177.174 176.600 -0.065 0.000 1.004 159 E CA 0.275 56.642 56.400 -0.056 0.000 0.928 159 E CB 0.394 30.065 29.700 -0.048 0.000 0.937 159 E HN 0.414 nan 8.360 nan 0.000 0.446 160 K N 0.994 121.360 120.400 -0.056 0.000 2.243 160 K HA -0.057 4.263 4.320 0.000 0.000 0.201 160 K C 0.418 176.996 176.600 -0.037 0.000 1.051 160 K CA 0.211 56.469 56.287 -0.048 0.000 0.970 160 K CB 0.248 32.724 32.500 -0.039 0.000 0.755 160 K HN 0.337 nan 8.250 nan 0.000 0.465 161 D N 1.659 122.035 120.400 -0.040 0.000 2.325 161 D HA 0.023 4.663 4.640 0.000 0.000 0.251 161 D C -1.662 174.620 176.300 -0.029 0.000 1.196 161 D CA -2.275 51.704 54.000 -0.034 0.000 0.866 161 D CB 1.356 42.132 40.800 -0.040 0.000 1.101 161 D HN -0.065 nan 8.370 nan 0.000 0.476 162 P HA -0.077 nan 4.420 nan 0.000 0.228 162 P C 0.511 177.807 177.300 -0.008 0.000 1.151 162 P CA 0.422 63.519 63.100 -0.005 0.000 0.770 162 P CB 0.511 32.215 31.700 0.007 0.000 0.786 163 D N -0.023 120.366 120.400 -0.018 0.000 2.219 163 D HA -0.020 4.620 4.640 0.000 0.000 0.205 163 D C 1.400 177.688 176.300 -0.021 0.000 0.970 163 D CA 0.566 54.553 54.000 -0.021 0.000 0.851 163 D CB -0.193 40.592 40.800 -0.026 0.000 0.943 163 D HN 0.270 nan 8.370 nan 0.000 0.488 167 N N 1.931 120.646 118.700 0.025 0.000 2.061 167 N HA -0.228 4.513 4.740 0.000 0.000 0.193 167 N C 1.263 176.830 175.510 0.097 0.000 1.030 167 N CA 2.563 55.641 53.050 0.048 0.000 0.856 167 N CB 0.101 38.627 38.487 0.064 0.000 1.023 167 N HN 0.259 nan 8.380 nan 0.000 0.424 168 D N -0.191 120.284 120.400 0.126 0.000 2.149 168 D HA -0.060 4.580 4.640 0.000 0.000 0.201 168 D C 1.960 178.294 176.300 0.058 0.000 0.972 168 D CA 0.623 54.705 54.000 0.137 0.000 0.835 168 D CB -0.223 40.665 40.800 0.146 0.000 0.966 168 D HN 0.348 nan 8.370 nan 0.000 0.476 169 L N 0.356 121.606 121.223 0.045 0.000 2.141 169 L HA -0.068 4.272 4.340 0.000 0.000 0.209 169 L C 2.407 179.311 176.870 0.058 0.000 1.094 169 L CA 0.527 55.383 54.840 0.027 0.000 0.763 169 L CB -0.190 41.891 42.059 0.035 0.000 0.908 169 L HN 0.008 nan 8.230 nan 0.000 0.437 170 I N -0.130 120.485 120.570 0.076 0.000 2.226 170 I HA -0.276 3.894 4.170 0.000 0.000 0.245 170 I C 2.806 178.979 176.117 0.094 0.000 1.100 170 I CA 1.130 62.492 61.300 0.103 0.000 1.374 170 I CB -0.454 37.542 38.000 -0.006 0.000 1.057 170 I HN 0.193 nan 8.210 nan 0.000 0.413 171 A N -0.061 122.811 122.820 0.087 0.000 1.940 171 A HA -0.252 4.068 4.320 0.000 0.000 0.219 171 A C 2.433 180.071 177.584 0.090 0.000 1.176 171 A CA 1.970 54.070 52.037 0.106 0.000 0.631 171 A CB -1.233 17.868 19.000 0.170 0.000 0.814 171 A HN 0.553 nan 8.150 nan 0.000 0.446 172 C N -0.976 118.344 119.300 0.034 0.000 2.440 172 C HA -0.022 4.438 4.460 0.000 0.000 0.278 172 C C 2.658 177.736 174.990 0.146 0.000 1.295 172 C CA 1.294 60.304 59.018 -0.014 0.000 1.738 172 C CB -0.956 26.563 27.740 -0.369 0.000 1.987 172 C HN 0.742 nan 8.230 nan 0.000 0.492 173 K N 0.506 120.979 120.400 0.123 0.000 2.211 173 K HA -0.045 4.275 4.320 0.000 0.000 0.203 173 K C 1.735 178.428 176.600 0.154 0.000 1.050 173 K CA 1.125 57.506 56.287 0.157 0.000 0.945 173 K CB -0.109 32.489 32.500 0.164 0.000 0.732 173 K HN 0.470 nan 8.250 nan 0.000 0.451 174 L N 0.533 121.843 121.223 0.146 0.000 2.209 174 L HA 0.054 4.394 4.340 0.000 0.000 0.207 174 L C 1.009 177.953 176.870 0.124 0.000 1.094 174 L CA -0.340 54.579 54.840 0.132 0.000 0.790 174 L CB -0.076 42.058 42.059 0.125 0.000 0.932 174 L HN 0.181 nan 8.230 nan 0.000 0.447 175 I N 0.607 121.247 120.570 0.117 0.000 2.648 175 I HA 0.014 4.185 4.170 0.000 0.000 0.284 175 I C -0.287 175.847 176.117 0.028 0.000 1.153 175 I CA 0.417 61.751 61.300 0.057 0.000 1.426 175 I CB 0.355 38.362 38.000 0.013 0.000 1.381 175 I HN -0.025 nan 8.210 nan 0.000 0.571 176 D N 6.835 127.249 120.400 0.024 0.000 2.328 176 D HA 0.195 4.835 4.640 0.000 0.000 0.243 176 D C -0.243 176.063 176.300 0.009 0.000 1.324 176 D CA -0.221 53.771 54.000 -0.012 0.000 0.966 176 D CB 0.434 41.243 40.800 0.015 0.000 1.324 176 D HN 0.526 nan 8.370 nan 0.000 0.549 177 L N 2.408 123.604 121.223 -0.045 0.000 2.628 177 L HA 0.154 4.494 4.340 0.000 0.000 0.229 177 L C 2.086 178.942 176.870 -0.023 0.000 1.137 177 L CA -0.099 54.733 54.840 -0.014 0.000 0.909 177 L CB 0.482 42.515 42.059 -0.043 0.000 1.137 177 L HN 0.231 nan 8.230 nan 0.000 0.470 178 V N 1.061 120.948 119.914 -0.045 0.000 2.332 178 V HA -0.286 3.834 4.120 0.000 0.000 0.248 178 V C 2.123 178.208 176.094 -0.016 0.000 1.055 178 V CA 2.288 64.561 62.300 -0.045 0.000 1.038 178 V CB -0.468 31.321 31.823 -0.057 0.000 0.651 178 V HN 0.698 nan 8.190 nan 0.000 0.450 179 D N -0.992 119.407 120.400 -0.002 0.000 2.363 179 D HA -0.093 4.547 4.640 0.000 0.000 0.226 179 D C 1.298 177.606 176.300 0.013 0.000 1.020 179 D CA 0.761 54.765 54.000 0.006 0.000 0.892 179 D CB -0.780 40.027 40.800 0.010 0.000 0.900 179 D HN 0.526 nan 8.370 nan 0.000 0.531 180 N N -0.659 118.051 118.700 0.017 0.000 2.220 180 N HA 0.232 4.972 4.740 0.000 0.000 0.195 180 N C 1.523 177.043 175.510 0.016 0.000 1.123 180 N CA -0.201 52.863 53.050 0.023 0.000 0.874 180 N CB 0.433 38.945 38.487 0.041 0.000 0.995 180 N HN 0.027 nan 8.380 nan 0.000 0.498 181 L N 1.480 122.706 121.223 0.005 0.000 2.079 181 L HA -0.220 4.120 4.340 0.000 0.000 0.210 181 L C 2.189 179.064 176.870 0.008 0.000 1.081 181 L CA 1.291 56.132 54.840 0.002 0.000 0.752 181 L CB -0.452 41.602 42.059 -0.009 0.000 0.896 181 L HN 0.312 nan 8.230 nan 0.000 0.433 182 K N -0.171 120.234 120.400 0.008 0.000 2.360 182 K HA -0.162 4.158 4.320 0.000 0.000 0.201 182 K C 1.153 177.761 176.600 0.013 0.000 1.046 182 K CA 1.845 58.138 56.287 0.010 0.000 0.945 182 K CB -0.467 32.038 32.500 0.009 0.000 0.750 182 K HN 0.409 nan 8.250 nan 0.000 0.464 183 N N 0.457 119.166 118.700 0.015 0.000 2.336 183 N HA 0.169 4.909 4.740 0.000 0.000 0.189 183 N C -0.408 175.113 175.510 0.019 0.000 1.113 183 N CA -0.211 52.849 53.050 0.017 0.000 0.858 183 N CB 0.217 38.715 38.487 0.019 0.000 0.970 183 N HN 0.122 nan 8.380 nan 0.000 0.471 184 I N 1.283 121.864 120.570 0.020 0.000 2.452 184 I HA -0.033 4.138 4.170 0.000 0.000 0.287 184 I C 0.452 176.583 176.117 0.023 0.000 1.079 184 I CA 0.034 61.348 61.300 0.023 0.000 1.387 184 I CB 0.926 38.941 38.000 0.025 0.000 1.404 184 I HN 0.082 nan 8.210 nan 0.000 0.522 185 D N 5.976 126.389 120.400 0.022 0.000 2.305 185 D HA 0.101 4.741 4.640 0.000 0.000 0.206 185 D C 0.631 176.944 176.300 0.021 0.000 0.974 185 D CA 0.692 54.703 54.000 0.019 0.000 0.871 185 D CB 0.418 41.226 40.800 0.014 0.000 0.947 185 D HN 0.489 nan 8.370 nan 0.000 0.516 186 I N -1.738 118.848 120.570 0.027 0.000 2.793 186 I HA 0.473 4.643 4.170 0.000 0.000 0.313 186 I C -2.638 173.516 176.117 0.062 0.000 0.998 186 I CA -2.653 58.665 61.300 0.030 0.000 1.140 186 I CB 1.039 39.053 38.000 0.022 0.000 1.327 186 I HN -0.407 nan 8.210 nan 0.000 0.491 187 P HA 0.216 nan 4.420 nan 0.000 0.271 187 P C -0.931 176.569 177.300 0.333 0.000 1.216 187 P CA -0.089 63.125 63.100 0.189 0.000 0.771 187 P CB 0.999 32.777 31.700 0.131 0.000 0.864 188 V N 3.736 123.818 119.914 0.280 0.000 2.588 188 V HA 0.435 4.555 4.120 0.000 0.000 0.304 188 V C -0.037 175.981 176.094 -0.126 0.000 1.042 188 V CA -0.557 61.825 62.300 0.136 0.000 0.877 188 V CB 1.935 33.786 31.823 0.047 0.000 0.996 188 V HN 0.430 nan 8.190 nan 0.000 0.425 189 K N 3.160 123.280 120.400 -0.467 0.000 2.345 189 K HA 0.848 5.168 4.320 0.000 0.000 0.255 189 K C -0.645 175.766 176.600 -0.314 0.000 0.934 189 K CA -0.429 55.457 56.287 -0.669 0.000 0.801 189 K CB 1.905 33.546 32.500 -1.433 0.000 1.137 189 K HN 0.850 nan 8.250 nan 0.000 0.424 190 A N 5.017 127.723 122.820 -0.189 0.000 2.317 190 A HA 0.677 4.997 4.320 0.000 0.000 0.327 190 A C -0.817 176.739 177.584 -0.047 0.000 1.178 190 A CA -0.801 51.191 52.037 -0.074 0.000 0.817 190 A CB 0.375 19.359 19.000 -0.028 0.000 1.189 190 A HN 0.747 nan 8.150 nan 0.000 0.489 191 I N 2.044 122.630 120.570 0.027 0.000 2.533 191 I HA 0.620 4.790 4.170 0.000 0.000 0.290 191 I C -0.817 175.393 176.117 0.155 0.000 1.056 191 I CA -0.771 60.589 61.300 0.100 0.000 1.057 191 I CB 2.030 40.110 38.000 0.133 0.000 1.240 191 I HN 0.486 nan 8.210 nan 0.000 0.423 192 V N 4.635 124.667 119.914 0.198 0.000 3.225 192 V HA 0.783 4.903 4.120 0.000 0.000 0.293 192 V C -1.249 174.976 176.094 0.218 0.000 1.405 192 V CA -0.416 61.995 62.300 0.186 0.000 1.038 192 V CB 2.340 34.247 31.823 0.141 0.000 1.123 192 V HN 0.798 nan 8.190 nan 0.000 0.447 193 A N 3.275 126.200 122.820 0.174 0.000 2.309 193 A HA 0.524 4.844 4.320 0.000 0.000 0.298 193 A C 0.837 178.480 177.584 0.099 0.000 1.165 193 A CA 0.183 52.314 52.037 0.156 0.000 0.821 193 A CB 0.952 20.018 19.000 0.109 0.000 1.102 193 A HN 1.008 nan 8.150 nan 0.000 0.500 194 K N 1.113 121.561 120.400 0.081 0.000 2.152 194 K HA -0.186 4.134 4.320 0.000 0.000 0.206 194 K C 0.623 177.234 176.600 0.018 0.000 1.048 194 K CA 1.969 58.278 56.287 0.037 0.000 0.933 194 K CB 0.005 32.521 32.500 0.027 0.000 0.721 194 K HN 0.864 nan 8.250 nan 0.000 0.447 195 D N 0.551 120.966 120.400 0.025 0.000 2.336 195 D HA -0.056 4.584 4.640 0.000 0.000 0.229 195 D C -0.266 176.032 176.300 -0.003 0.000 1.061 195 D CA 0.062 54.065 54.000 0.005 0.000 0.875 195 D CB -0.251 40.550 40.800 0.003 0.000 0.904 195 D HN 0.076 nan 8.370 nan 0.000 0.525 196 E N 0.525 120.734 120.200 0.015 0.000 2.502 196 E HA -0.010 4.340 4.350 0.000 0.000 0.261 196 E C 1.040 177.617 176.600 -0.038 0.000 0.974 196 E CA 0.148 56.554 56.400 0.010 0.000 0.936 196 E CB 1.385 31.112 29.700 0.046 0.000 0.926 196 E HN 0.331 nan 8.360 nan 0.000 0.459 197 L N 2.846 124.026 121.223 -0.071 0.000 2.515 197 L HA -0.024 4.316 4.340 0.000 0.000 0.223 197 L C 1.864 178.704 176.870 -0.050 0.000 1.079 197 L CA 0.078 54.872 54.840 -0.077 0.000 0.857 197 L CB -0.017 41.950 42.059 -0.154 0.000 1.050 197 L HN 0.403 nan 8.230 nan 0.000 0.476 198 L N -0.419 120.747 121.223 -0.095 0.000 2.327 198 L HA 0.119 4.459 4.340 0.000 0.000 0.192 198 L C 1.329 178.245 176.870 0.078 0.000 1.158 198 L CA 1.147 55.938 54.840 -0.083 0.000 0.813 198 L CB -0.042 41.801 42.059 -0.361 0.000 1.021 198 L HN 0.155 nan 8.230 nan 0.000 0.481 199 T N 0.261 114.865 114.554 0.085 0.000 3.364 199 T HA 0.380 4.730 4.350 0.000 0.000 0.323 199 T C 0.180 174.962 174.700 0.136 0.000 1.323 199 T CA -0.453 61.870 62.100 0.371 0.000 1.073 199 T CB -1.167 67.976 68.868 0.458 0.000 1.150 199 T HN 0.138 nan 8.240 nan 0.000 0.727 200 L N 2.679 123.756 121.223 -0.244 0.000 2.529 200 L HA 0.031 4.371 4.340 0.000 0.000 0.287 200 L C 2.050 178.760 176.870 -0.266 0.000 1.241 200 L CA -0.318 54.285 54.840 -0.395 0.000 0.857 200 L CB 0.314 41.932 42.059 -0.736 0.000 1.113 200 L HN 0.389 nan 8.230 nan 0.000 0.504 201 V N 2.455 122.289 119.914 -0.134 0.000 2.469 201 V HA -0.258 3.862 4.120 0.000 0.000 0.251 201 V C 2.334 178.387 176.094 -0.068 0.000 1.064 201 V CA 2.336 64.604 62.300 -0.053 0.000 1.066 201 V CB -0.561 31.247 31.823 -0.025 0.000 0.667 201 V HN 1.036 nan 8.190 nan 0.000 0.461 202 E N -1.307 118.806 120.200 -0.145 0.000 2.209 202 E HA -0.283 4.067 4.350 0.000 0.000 0.196 202 E C 2.045 178.665 176.600 0.034 0.000 0.993 202 E CA 1.807 58.160 56.400 -0.078 0.000 0.819 202 E CB -0.636 29.009 29.700 -0.091 0.000 0.745 202 E HN 0.692 nan 8.360 nan 0.000 0.477 203 Y N 1.756 122.047 120.300 -0.015 0.000 2.242 203 Y HA -0.033 4.517 4.550 0.000 0.000 0.291 203 Y C 2.684 178.552 175.900 -0.054 0.000 1.137 203 Y CA 0.693 58.755 58.100 -0.064 0.000 1.181 203 Y CB -0.659 37.747 38.460 -0.089 0.000 0.989 203 Y HN 0.045 nan 8.280 nan 0.000 0.527 204 S N -0.403 115.377 115.700 0.133 0.000 2.406 204 S HA -0.115 4.355 4.470 0.000 0.000 0.228 204 S C 1.867 176.486 174.600 0.031 0.000 1.020 204 S CA 0.774 59.015 58.200 0.069 0.000 0.965 204 S CB -0.070 63.170 63.200 0.067 0.000 0.798 204 S HN 0.434 nan 8.310 nan 0.000 0.488 205 E N 1.106 121.322 120.200 0.027 0.000 2.110 205 E HA -0.066 4.285 4.350 0.000 0.000 0.193 205 E C 1.947 178.555 176.600 0.012 0.000 0.988 205 E CA 0.745 57.151 56.400 0.010 0.000 0.804 205 E CB -0.277 29.425 29.700 0.004 0.000 0.745 205 E HN 0.520 nan 8.360 nan 0.000 0.458 206 I N 0.872 121.457 120.570 0.025 0.000 2.226 206 I HA -0.258 3.912 4.170 0.000 0.000 0.245 206 I C 2.407 178.523 176.117 -0.002 0.000 1.100 206 I CA 0.825 62.133 61.300 0.013 0.000 1.374 206 I CB -0.213 37.797 38.000 0.017 0.000 1.057 206 I HN 0.037 nan 8.210 nan 0.000 0.413 207 I N 0.747 121.314 120.570 -0.005 0.000 2.163 207 I HA -0.330 3.840 4.170 0.000 0.000 0.243 207 I C 2.598 178.708 176.117 -0.011 0.000 1.085 207 I CA 1.420 62.712 61.300 -0.014 0.000 1.347 207 I CB -0.348 37.643 38.000 -0.015 0.000 1.044 207 I HN 0.156 nan 8.210 nan 0.000 0.408 208 K N 1.636 122.029 120.400 -0.012 0.000 2.057 208 K HA -0.235 4.085 4.320 0.000 0.000 0.207 208 K C 2.108 178.704 176.600 -0.006 0.000 1.049 208 K CA 1.682 57.960 56.287 -0.014 0.000 0.931 208 K CB -0.193 32.295 32.500 -0.019 0.000 0.714 208 K HN 0.111 nan 8.250 nan 0.000 0.440 209 K N -0.108 120.290 120.400 -0.004 0.000 2.057 209 K HA -0.138 4.182 4.320 0.000 0.000 0.207 209 K C 1.582 178.182 176.600 0.001 0.000 1.049 209 K CA 1.536 57.822 56.287 -0.001 0.000 0.931 209 K CB 0.063 32.564 32.500 0.001 0.000 0.714 209 K HN 0.126 nan 8.250 nan 0.000 0.440 210 E N 0.294 120.494 120.200 -0.001 0.000 2.190 210 E HA 0.002 4.352 4.350 0.000 0.000 0.191 210 E C 0.224 176.826 176.600 0.004 0.000 0.978 210 E CA 0.261 56.661 56.400 0.000 0.000 0.839 210 E CB 0.268 29.965 29.700 -0.004 0.000 0.787 210 E HN 0.043 nan 8.360 nan 0.000 0.473 211 V N 2.807 122.724 119.914 0.005 0.000 2.488 211 V HA -0.018 4.102 4.120 0.000 0.000 0.277 211 V C 1.538 177.642 176.094 0.016 0.000 1.046 211 V CA 0.025 62.332 62.300 0.012 0.000 0.986 211 V CB 1.397 33.229 31.823 0.015 0.000 0.989 211 V HN 0.070 nan 8.190 nan 0.000 0.475 212 E N 4.413 124.625 120.200 0.019 0.000 2.051 212 E HA -0.143 4.207 4.350 0.000 0.000 0.192 212 E C 0.719 177.335 176.600 0.027 0.000 0.991 212 E CA 1.400 57.812 56.400 0.020 0.000 0.799 212 E CB 0.087 29.798 29.700 0.018 0.000 0.748 212 E HN 0.742 nan 8.360 nan 0.000 0.449 213 N N 0.945 119.668 118.700 0.039 0.000 2.609 213 N HA 0.164 4.904 4.740 0.000 0.000 0.234 213 N C -1.240 174.318 175.510 0.080 0.000 1.001 213 N CA 0.074 53.158 53.050 0.057 0.000 0.926 213 N CB 1.323 39.845 38.487 0.059 0.000 1.130 213 N HN 0.123 nan 8.380 nan 0.000 0.510 214 S N 0.949 116.687 115.700 0.062 0.000 2.579 214 S HA 0.600 5.070 4.470 0.000 0.000 0.272 214 S C -1.037 173.568 174.600 0.008 0.000 1.141 214 S CA -0.866 57.356 58.200 0.036 0.000 0.843 214 S CB 2.923 66.127 63.200 0.007 0.000 1.122 214 S HN 0.176 nan 8.310 nan 0.000 0.468 215 E N 0.234 120.392 120.200 -0.069 0.000 2.393 215 E HA 0.680 5.030 4.350 0.000 0.000 0.273 215 E C -1.666 174.851 176.600 -0.138 0.000 0.918 215 E CA -0.724 55.616 56.400 -0.101 0.000 0.773 215 E CB 2.504 32.117 29.700 -0.144 0.000 1.275 215 E HN 0.632 nan 8.360 nan 0.000 0.451 216 L N 1.403 122.564 121.223 -0.104 0.000 2.464 216 L HA 0.529 4.869 4.340 0.000 0.000 0.266 216 L C -1.522 175.289 176.870 -0.098 0.000 0.965 216 L CA -0.554 54.231 54.840 -0.091 0.000 0.833 216 L CB 1.705 43.730 42.059 -0.057 0.000 1.296 216 L HN 0.350 nan 8.230 nan 0.000 0.405 217 K N 5.354 125.694 120.400 -0.099 0.000 2.413 217 K HA 0.680 5.000 4.320 0.000 0.000 0.257 217 K C -1.713 174.820 176.600 -0.112 0.000 0.946 217 K CA -0.286 55.912 56.287 -0.149 0.000 0.823 217 K CB 1.053 33.439 32.500 -0.190 0.000 1.109 217 K HN 0.648 nan 8.250 nan 0.000 0.427 218 I N 5.792 126.272 120.570 -0.149 0.000 2.354 218 I HA 0.328 4.498 4.170 0.000 0.000 0.286 218 I C -0.543 175.495 176.117 -0.131 0.000 1.007 218 I CA -0.840 60.424 61.300 -0.060 0.000 1.167 218 I CB 0.653 38.633 38.000 -0.033 0.000 1.320 218 I HN 0.486 nan 8.210 nan 0.000 0.458 219 F N 4.336 124.280 119.950 -0.010 0.000 2.389 219 F HA 0.114 4.641 4.527 0.000 0.000 0.337 219 F C 1.755 177.550 175.800 -0.008 0.000 1.112 219 F CA 0.067 58.060 58.000 -0.011 0.000 1.192 219 F CB 0.805 39.798 39.000 -0.011 0.000 1.185 219 F HN 0.560 nan 8.300 nan 0.000 0.552 220 E N 0.532 120.829 120.200 0.161 0.000 2.051 220 E HA -0.153 4.197 4.350 0.000 0.000 0.192 220 E C 0.425 177.078 176.600 0.089 0.000 0.991 220 E CA 1.567 58.020 56.400 0.088 0.000 0.799 220 E CB 0.223 29.957 29.700 0.058 0.000 0.748 220 E HN 0.736 nan 8.360 nan 0.000 0.449 221 T N -5.644 108.975 114.554 0.108 0.000 2.838 221 T HA 0.630 4.980 4.350 0.000 0.000 0.292 221 T C 0.664 175.387 174.700 0.039 0.000 1.113 221 T CA -0.276 61.859 62.100 0.059 0.000 1.008 221 T CB 1.922 70.810 68.868 0.033 0.000 1.259 221 T HN 0.165 nan 8.240 nan 0.000 0.520 222 G N -0.017 108.790 108.800 0.012 0.000 2.480 222 G HA2 -0.085 3.875 3.960 0.000 0.000 0.193 222 G HA3 -0.085 3.875 3.960 0.000 0.000 0.193 222 G C 0.283 175.200 174.900 0.029 0.000 1.004 222 G CA 0.319 45.413 45.100 -0.010 0.000 0.696 222 G HN 1.025 nan 8.290 nan 0.000 0.478 223 K N -1.621 118.805 120.400 0.043 0.000 2.128 223 K HA -0.331 3.990 4.320 0.000 0.000 0.209 223 K C 0.832 177.529 176.600 0.161 0.000 1.577 223 K CA 1.596 57.925 56.287 0.070 0.000 0.659 223 K CB -0.935 31.572 32.500 0.011 0.000 0.684 223 K HN 0.369 nan 8.250 nan 0.000 0.906 224 H N -0.730 118.384 119.070 0.073 0.000 2.547 224 H HA 0.103 4.659 4.556 0.000 0.000 0.272 224 H C 0.814 176.387 175.328 0.409 0.000 0.989 224 H CA 1.034 57.202 56.048 0.199 0.000 1.214 224 H CB 0.152 29.992 29.762 0.130 0.000 1.389 224 H HN 0.296 nan 8.280 nan 0.000 0.577 225 F N -0.064 119.898 119.950 0.019 0.000 2.660 225 F HA 0.100 4.627 4.527 -0.000 0.000 0.297 225 F C 1.444 177.149 175.800 -0.158 0.000 1.132 225 F CA -0.345 57.603 58.000 -0.086 0.000 1.372 225 F CB -0.436 38.543 39.000 -0.034 0.000 1.003 225 F HN 0.173 nan 8.300 nan 0.000 0.524 226 L N 1.163 122.380 121.223 -0.010 0.000 2.051 226 L HA -0.222 4.118 4.340 0.000 0.000 0.214 226 L C 2.266 178.969 176.870 -0.278 0.000 1.076 226 L CA 2.099 56.842 54.840 -0.161 0.000 0.758 226 L CB -0.781 41.185 42.059 -0.155 0.000 0.890 226 L HN 0.374 nan 8.230 nan 0.000 0.433 227 L N -4.157 116.863 121.223 -0.338 0.000 2.456 227 L HA -0.014 4.326 4.340 0.000 0.000 0.224 227 L C 1.799 178.391 176.870 -0.464 0.000 1.148 227 L CA 0.817 55.415 54.840 -0.403 0.000 0.825 227 L CB -0.482 41.255 42.059 -0.537 0.000 0.937 227 L HN 0.093 nan 8.230 nan 0.000 0.450 228 V N -0.021 119.584 119.914 -0.515 0.000 2.690 228 V HA -0.062 4.058 4.120 0.000 0.000 0.240 228 V C 2.440 178.368 176.094 -0.277 0.000 1.078 228 V CA 1.139 63.109 62.300 -0.549 0.000 1.102 228 V CB 0.986 32.331 31.823 -0.796 0.000 0.800 228 V HN 0.423 nan 8.190 nan 0.000 0.479 229 V N -1.603 118.205 119.914 -0.177 0.000 2.951 229 V HA 0.171 4.291 4.120 0.000 0.000 0.255 229 V C 1.125 177.133 176.094 -0.143 0.000 1.088 229 V CA 1.778 64.020 62.300 -0.096 0.000 1.109 229 V CB -0.411 31.395 31.823 -0.028 0.000 0.724 229 V HN 0.523 nan 8.190 nan 0.000 0.471 230 N N 0.192 118.755 118.700 -0.228 0.000 2.610 230 N HA 0.502 5.242 4.740 0.000 0.000 0.307 230 N C 1.025 176.329 175.510 -0.342 0.000 1.813 230 N CA 0.505 53.379 53.050 -0.293 0.000 0.901 230 N CB 0.936 39.185 38.487 -0.396 0.000 1.354 230 N HN 0.370 nan 8.380 nan 0.000 0.491 231 A N 0.630 123.281 122.820 -0.281 0.000 1.940 231 A HA -0.177 4.143 4.320 0.000 0.000 0.219 231 A C 2.109 179.434 177.584 -0.432 0.000 1.176 231 A CA 1.399 53.290 52.037 -0.244 0.000 0.631 231 A CB -0.279 18.690 19.000 -0.051 0.000 0.814 231 A HN 0.459 nan 8.150 nan 0.000 0.446 232 K N -0.763 119.167 120.400 -0.783 0.000 2.057 232 K HA -0.110 4.210 4.320 0.000 0.000 0.207 232 K C 2.029 178.392 176.600 -0.396 0.000 1.049 232 K CA 1.436 57.109 56.287 -1.022 0.000 0.931 232 K CB -0.500 31.449 32.500 -0.918 0.000 0.714 232 K HN 0.393 nan 8.250 nan 0.000 0.440 233 G N 0.291 108.935 108.800 -0.261 0.000 2.403 233 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 233 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 233 G C 1.470 176.408 174.900 0.064 0.000 1.154 233 G CA 0.647 45.729 45.100 -0.030 0.000 0.784 233 G HN 0.187 nan 8.290 nan 0.000 0.538 234 V N 1.620 121.442 119.914 -0.152 0.000 2.343 234 V HA -0.141 3.979 4.120 0.000 0.000 0.247 234 V C 3.330 179.446 176.094 0.037 0.000 1.051 234 V CA 2.000 64.278 62.300 -0.036 0.000 1.036 234 V CB -0.824 30.916 31.823 -0.138 0.000 0.654 234 V HN 0.457 nan 8.190 nan 0.000 0.451 235 A N -0.501 122.315 122.820 -0.006 0.000 1.933 235 A HA -0.210 4.110 4.320 0.000 0.000 0.218 235 A C 2.177 179.796 177.584 0.057 0.000 1.175 235 A CA 1.645 53.712 52.037 0.050 0.000 0.628 235 A CB -0.421 18.648 19.000 0.114 0.000 0.814 235 A HN 0.515 nan 8.150 nan 0.000 0.444 236 E N 0.214 120.443 120.200 0.049 0.000 2.110 236 E HA -0.152 4.198 4.350 0.000 0.000 0.193 236 E C 1.618 178.268 176.600 0.082 0.000 0.988 236 E CA 1.037 57.479 56.400 0.069 0.000 0.804 236 E CB -0.260 29.476 29.700 0.060 0.000 0.745 236 E HN 0.614 nan 8.360 nan 0.000 0.458 237 E N -0.018 120.246 120.200 0.107 0.000 2.481 237 E HA 0.029 4.379 4.350 0.000 0.000 0.195 237 E C 2.033 178.682 176.600 0.080 0.000 1.047 237 E CA 0.071 56.526 56.400 0.093 0.000 0.867 237 E CB 0.176 29.959 29.700 0.138 0.000 0.858 237 E HN 0.358 nan 8.360 nan 0.000 0.513 238 I N 0.423 121.037 120.570 0.072 0.000 2.429 238 I HA -0.151 4.019 4.170 0.000 0.000 0.247 238 I C 2.133 178.286 176.117 0.059 0.000 1.099 238 I CA 0.553 61.890 61.300 0.061 0.000 1.422 238 I CB -0.001 37.990 38.000 -0.016 0.000 1.112 238 I HN -0.071 nan 8.210 nan 0.000 0.430 239 K N 1.408 121.828 120.400 0.033 0.000 2.103 239 K HA -0.205 4.115 4.320 0.000 0.000 0.207 239 K C 1.586 178.249 176.600 0.105 0.000 1.048 239 K CA 1.860 58.186 56.287 0.065 0.000 0.930 239 K CB -0.441 32.125 32.500 0.111 0.000 0.716 239 K HN 0.392 nan 8.250 nan 0.000 0.444 240 N N 0.200 118.968 118.700 0.112 0.000 2.550 240 N HA -0.151 4.589 4.740 0.000 0.000 0.186 240 N C 1.143 176.757 175.510 0.173 0.000 1.110 240 N CA 0.870 53.989 53.050 0.115 0.000 0.912 240 N CB -0.265 38.273 38.487 0.086 0.000 0.968 240 N HN 0.303 nan 8.380 nan 0.000 0.448 241 F N 0.176 120.125 119.950 -0.001 0.000 2.592 241 F HA 0.433 4.960 4.527 -0.000 0.000 0.280 241 F C 0.961 176.757 175.800 -0.006 0.000 1.083 241 F CA -0.649 57.346 58.000 -0.008 0.000 1.365 241 F CB 0.388 39.375 39.000 -0.021 0.000 1.100 241 F HN -0.178 nan 8.300 nan 0.000 0.633 242 I N 0.000 120.501 120.570 -0.114 0.000 2.984 242 I HA 0.000 4.170 4.170 0.000 0.000 0.288 242 I CA 0.000 61.183 61.300 -0.195 0.000 1.566 242 I CB 0.000 37.964 38.000 -0.060 0.000 1.214 242 I HN 0.000 nan 8.210 nan 0.000 0.494