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 1ti8_1_A DATA FIRST_RESID 13 DATA SEQUENCE ICLGHHAVSN GTKVNTLTER GVEVVNATET VERTNVPRIc SKGKRTVDLG DATA SEQUENCE QcGLLGTITG PPQcDQFLEF SADLIIERRE GSDVcYPGKF VNEEALRQIL DATA SEQUENCE RESGGIDKET MGFTYSGIRT NGATSAcRRS XGSSFYAEMK WLLSNNAAFP DATA SEQUENCE QMTKSYKNTR KDPALIIWGI HHSGSTTEQT KLYGSGNKLI TVGSSNYQQS DATA SEQUENCE FVPSPGARPQ VNGQSGRIDF HWLMLNPNDT VTFSFNGAFI APDRASFLRX DATA SEQUENCE GKSMGIQSSV QVDNcEGDcY HSGGTIISNL PFQNINSRAV GKcPRYVKQE DATA SEQUENCE SLMLATGMKN VPE 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 13 I HA 0.000 nan 4.170 nan 0.000 0.288 13 I C 0.000 176.114 176.117 -0.006 0.000 1.063 13 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 13 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 14 C N 6.677 125.972 119.300 -0.008 0.000 2.779 14 C HA 0.921 5.381 4.460 -0.000 0.000 0.314 14 C C -1.061 173.922 174.990 -0.012 0.000 1.231 14 C CA -0.865 58.147 59.018 -0.010 0.000 1.652 14 C CB 1.648 29.380 27.740 -0.015 0.000 2.198 14 C HN 0.756 nan 8.230 nan 0.000 0.483 15 L N 0.748 121.964 121.223 -0.011 0.000 2.410 15 L HA 0.979 5.319 4.340 -0.000 0.000 0.270 15 L C -0.285 176.577 176.870 -0.014 0.000 0.983 15 L CA -0.273 54.562 54.840 -0.009 0.000 0.822 15 L CB 0.460 42.519 42.059 0.000 0.000 1.285 15 L HN 0.925 nan 8.230 nan 0.000 0.409 16 G N 1.848 110.630 108.800 -0.030 0.000 3.058 16 G HA2 0.772 4.732 3.960 -0.000 0.000 0.282 16 G HA3 0.772 4.732 3.960 -0.000 0.000 0.282 16 G C -1.420 173.464 174.900 -0.026 0.000 1.248 16 G CA -0.153 44.901 45.100 -0.076 0.000 0.822 16 G HN 1.091 nan 8.290 nan 0.000 0.579 17 H N -2.231 116.854 119.070 0.024 0.000 2.960 17 H HA 0.674 5.230 4.556 -0.000 0.000 0.338 17 H C -0.021 175.376 175.328 0.114 0.000 1.261 17 H CA -0.699 55.367 56.048 0.031 0.000 1.136 17 H CB 0.412 30.200 29.762 0.044 0.000 1.875 17 H HN 0.882 nan 8.280 nan 0.000 0.550 18 H N 0.353 119.541 119.070 0.196 0.000 2.548 18 H HA 0.801 5.357 4.556 -0.000 0.000 0.366 18 H C -0.756 174.682 175.328 0.184 0.000 1.433 18 H CA -0.824 55.296 56.048 0.120 0.000 1.443 18 H CB 0.745 30.552 29.762 0.075 0.000 1.594 18 H HN 0.914 nan 8.280 nan 0.000 0.608 19 A N 0.087 122.941 122.820 0.056 0.000 2.581 19 A HA 0.433 4.752 4.320 -0.000 0.000 0.294 19 A C -0.952 176.586 177.584 -0.077 0.000 1.035 19 A CA -0.299 51.713 52.037 -0.041 0.000 0.684 19 A CB 0.803 19.841 19.000 0.063 0.000 1.282 19 A HN 1.001 nan 8.150 nan 0.000 0.417 20 V N -0.467 119.395 119.914 -0.087 0.000 3.103 20 V HA 0.846 4.966 4.120 -0.000 0.000 0.318 20 V C 1.253 177.327 176.094 -0.033 0.000 1.114 20 V CA 0.296 62.559 62.300 -0.061 0.000 1.020 20 V CB 1.231 33.009 31.823 -0.076 0.000 1.085 20 V HN 1.771 nan 8.190 nan 0.000 0.446 21 S N 0.666 116.352 115.700 -0.023 0.000 2.355 21 S HA -0.011 4.459 4.470 -0.000 0.000 0.222 21 S C 0.817 175.409 174.600 -0.015 0.000 1.031 21 S CA 1.037 59.228 58.200 -0.015 0.000 0.993 21 S CB -0.589 62.605 63.200 -0.011 0.000 0.859 21 S HN 0.805 nan 8.310 nan 0.000 0.453 22 N N 2.035 120.724 118.700 -0.018 0.000 2.558 22 N HA 0.481 5.221 4.740 -0.000 0.000 0.242 22 N C 0.144 175.641 175.510 -0.022 0.000 0.979 22 N CA 0.046 53.086 53.050 -0.016 0.000 0.931 22 N CB 1.500 39.979 38.487 -0.012 0.000 1.122 22 N HN 0.470 nan 8.380 nan 0.000 0.508 23 G N 0.550 109.337 108.800 -0.022 0.000 2.489 23 G HA2 0.295 4.255 3.960 -0.000 0.000 0.271 23 G HA3 0.295 4.255 3.960 -0.000 0.000 0.271 23 G C -0.433 174.455 174.900 -0.019 0.000 1.427 23 G CA 0.103 45.187 45.100 -0.027 0.000 1.057 23 G HN 0.326 nan 8.290 nan 0.000 0.532 24 T N 0.529 115.072 114.554 -0.018 0.000 2.879 24 T HA 0.391 4.741 4.350 -0.000 0.000 0.290 24 T C -0.432 174.262 174.700 -0.010 0.000 0.993 24 T CA -0.529 61.563 62.100 -0.013 0.000 0.975 24 T CB 1.509 70.371 68.868 -0.011 0.000 0.981 24 T HN 0.392 nan 8.240 nan 0.000 0.439 25 K N 2.215 122.610 120.400 -0.008 0.000 2.298 25 K HA 0.604 4.924 4.320 -0.000 0.000 0.280 25 K C 0.123 176.720 176.600 -0.007 0.000 1.032 25 K CA -0.576 55.707 56.287 -0.007 0.000 0.958 25 K CB 0.801 33.297 32.500 -0.007 0.000 0.978 25 K HN 0.444 nan 8.250 nan 0.000 0.472 26 V N -1.293 118.617 119.914 -0.007 0.000 3.165 26 V HA 0.506 4.626 4.120 -0.000 0.000 0.309 26 V C -1.343 174.746 176.094 -0.007 0.000 1.267 26 V CA -1.283 61.014 62.300 -0.006 0.000 1.067 26 V CB 2.233 34.054 31.823 -0.003 0.000 1.082 26 V HN 0.652 nan 8.190 nan 0.000 0.451 27 N N 1.531 120.226 118.700 -0.007 0.000 2.342 27 N HA 0.664 5.404 4.740 -0.000 0.000 0.293 27 N C -0.204 175.302 175.510 -0.008 0.000 1.026 27 N CA -0.074 52.971 53.050 -0.010 0.000 0.857 27 N CB 2.119 40.598 38.487 -0.014 0.000 1.256 27 N HN 1.098 nan 8.380 nan 0.000 0.484 28 T N -1.736 112.814 114.554 -0.008 0.000 2.892 28 T HA 0.341 4.690 4.350 -0.000 0.000 0.280 28 T C 1.129 175.825 174.700 -0.007 0.000 1.004 28 T CA -0.576 61.520 62.100 -0.006 0.000 0.950 28 T CB 0.766 69.630 68.868 -0.006 0.000 1.309 28 T HN 0.120 nan 8.240 nan 0.000 0.592 29 L N -0.053 121.166 121.223 -0.006 0.000 2.341 29 L HA 0.213 4.553 4.340 -0.000 0.000 0.214 29 L C 2.526 179.392 176.870 -0.007 0.000 1.115 29 L CA 1.699 56.535 54.840 -0.007 0.000 0.820 29 L CB -0.572 41.484 42.059 -0.005 0.000 0.944 29 L HN 1.002 nan 8.230 nan 0.000 0.452 30 T N -2.293 112.257 114.554 -0.006 0.000 2.978 30 T HA 0.191 4.541 4.350 -0.000 0.000 0.248 30 T C 0.749 175.446 174.700 -0.006 0.000 1.018 30 T CA 0.083 62.180 62.100 -0.006 0.000 1.026 30 T CB 0.317 69.182 68.868 -0.005 0.000 1.032 30 T HN 0.252 nan 8.240 nan 0.000 0.485 31 E N 0.257 120.453 120.200 -0.006 0.000 2.450 31 E HA 0.672 5.022 4.350 -0.000 0.000 0.248 31 E C -0.849 175.746 176.600 -0.008 0.000 0.930 31 E CA -0.984 55.412 56.400 -0.007 0.000 0.854 31 E CB 1.775 31.472 29.700 -0.006 0.000 1.355 31 E HN -0.024 nan 8.360 nan 0.000 0.402 32 R N -0.742 119.753 120.500 -0.008 0.000 2.510 32 R HA 0.411 4.751 4.340 -0.000 0.000 0.287 32 R C -0.864 175.431 176.300 -0.008 0.000 1.084 32 R CA 0.349 56.443 56.100 -0.009 0.000 0.934 32 R CB 1.471 31.765 30.300 -0.010 0.000 1.201 32 R HN 0.712 nan 8.270 nan 0.000 0.431 33 G N 2.702 111.497 108.800 -0.009 0.000 2.289 33 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.280 33 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.280 33 G C -0.208 174.688 174.900 -0.007 0.000 1.089 33 G CA 0.247 45.342 45.100 -0.008 0.000 0.939 33 G HN 0.768 nan 8.290 nan 0.000 0.499 34 V N -2.844 117.066 119.914 -0.007 0.000 2.567 34 V HA 0.733 4.853 4.120 -0.000 0.000 0.289 34 V C 0.487 176.577 176.094 -0.008 0.000 1.049 34 V CA -1.245 61.051 62.300 -0.007 0.000 0.969 34 V CB 1.848 33.666 31.823 -0.007 0.000 0.995 34 V HN 0.335 nan 8.190 nan 0.000 0.471 35 E N 2.577 122.773 120.200 -0.008 0.000 2.259 35 E HA 0.480 4.830 4.350 -0.000 0.000 0.281 35 E C -0.261 176.332 176.600 -0.013 0.000 1.037 35 E CA -0.311 56.083 56.400 -0.010 0.000 0.854 35 E CB 1.861 31.556 29.700 -0.009 0.000 1.051 35 E HN 0.885 nan 8.360 nan 0.000 0.409 36 V N 0.296 120.201 119.914 -0.016 0.000 3.103 36 V HA 0.276 4.396 4.120 -0.000 0.000 0.318 36 V C 0.926 177.001 176.094 -0.031 0.000 1.114 36 V CA -0.820 61.468 62.300 -0.019 0.000 1.020 36 V CB 1.497 33.312 31.823 -0.012 0.000 1.085 36 V HN 0.478 nan 8.190 nan 0.000 0.446 37 V N 1.424 121.312 119.914 -0.044 0.000 2.759 37 V HA 0.059 4.179 4.120 -0.000 0.000 0.256 37 V C 0.776 176.832 176.094 -0.063 0.000 1.080 37 V CA 2.266 64.513 62.300 -0.089 0.000 1.101 37 V CB -1.379 30.337 31.823 -0.179 0.000 0.698 37 V HN 1.133 nan 8.190 nan 0.000 0.477 38 N N -1.511 117.171 118.700 -0.029 0.000 3.126 38 N HA 0.499 5.239 4.740 -0.000 0.000 0.233 38 N C -0.952 174.556 175.510 -0.003 0.000 1.069 38 N CA 0.448 53.488 53.050 -0.016 0.000 1.071 38 N CB 1.040 39.521 38.487 -0.011 0.000 1.683 38 N HN 0.134 nan 8.380 nan 0.000 0.586 39 A N 1.210 124.029 122.820 -0.002 0.000 2.470 39 A HA 0.925 5.245 4.320 -0.000 0.000 0.271 39 A C -0.814 176.772 177.584 0.004 0.000 1.269 39 A CA -0.399 51.639 52.037 0.003 0.000 0.828 39 A CB 1.522 20.523 19.000 0.002 0.000 1.374 39 A HN 0.658 nan 8.150 nan 0.000 0.454 40 T N -0.779 113.780 114.554 0.007 0.000 3.012 40 T HA 0.477 4.827 4.350 -0.000 0.000 0.330 40 T C -0.754 173.954 174.700 0.013 0.000 1.321 40 T CA -0.365 61.740 62.100 0.008 0.000 1.067 40 T CB 1.312 70.184 68.868 0.006 0.000 1.235 40 T HN 0.876 nan 8.240 nan 0.000 0.479 41 E N 1.250 121.458 120.200 0.013 0.000 2.478 41 E HA 0.329 4.679 4.350 -0.000 0.000 0.262 41 E C 0.572 177.190 176.600 0.031 0.000 1.243 41 E CA 0.932 57.345 56.400 0.021 0.000 1.039 41 E CB 0.390 30.101 29.700 0.019 0.000 0.983 41 E HN 0.671 nan 8.360 nan 0.000 0.479 42 T N -0.168 114.419 114.554 0.055 0.000 3.123 42 T HA 0.181 4.530 4.350 -0.000 0.000 0.266 42 T C -1.084 173.703 174.700 0.143 0.000 0.873 42 T CA -0.030 62.124 62.100 0.090 0.000 0.854 42 T CB 0.564 69.524 68.868 0.153 0.000 1.254 42 T HN 0.186 nan 8.240 nan 0.000 0.570 43 V N 3.197 123.181 119.914 0.118 0.000 2.313 43 V HA 0.482 4.602 4.120 -0.000 0.000 0.278 43 V C -0.204 175.925 176.094 0.057 0.000 1.017 43 V CA -0.989 61.381 62.300 0.116 0.000 0.823 43 V CB 1.281 33.143 31.823 0.064 0.000 1.010 43 V HN 0.233 nan 8.190 nan 0.000 0.443 44 E N 4.258 124.490 120.200 0.053 0.000 2.414 44 E HA 0.155 4.505 4.350 -0.000 0.000 0.263 44 E C 0.788 177.411 176.600 0.039 0.000 1.000 44 E CA 0.669 57.092 56.400 0.037 0.000 0.914 44 E CB 0.554 30.273 29.700 0.033 0.000 0.948 44 E HN 0.536 nan 8.360 nan 0.000 0.444 45 R N 1.895 122.416 120.500 0.035 0.000 2.513 45 R HA 0.150 4.490 4.340 -0.000 0.000 0.245 45 R C -0.153 176.173 176.300 0.043 0.000 0.908 45 R CA -0.040 56.082 56.100 0.037 0.000 1.023 45 R CB 0.569 30.885 30.300 0.026 0.000 1.338 45 R HN 0.409 nan 8.270 nan 0.000 0.575 46 T N 1.860 116.437 114.554 0.039 0.000 2.870 46 T HA 0.124 4.474 4.350 -0.000 0.000 0.300 46 T C -0.313 174.422 174.700 0.058 0.000 0.989 46 T CA 0.104 62.229 62.100 0.041 0.000 1.139 46 T CB 0.854 69.740 68.868 0.030 0.000 0.920 46 T HN 0.102 nan 8.240 nan 0.000 0.537 47 N N 1.545 120.285 118.700 0.068 0.000 2.272 47 N HA 0.484 5.224 4.740 -0.000 0.000 0.305 47 N C -1.466 174.082 175.510 0.063 0.000 1.103 47 N CA -0.739 52.368 53.050 0.096 0.000 0.791 47 N CB 1.507 40.082 38.487 0.146 0.000 1.356 47 N HN 0.273 nan 8.380 nan 0.000 0.486 48 V N 4.384 124.329 119.914 0.051 0.000 2.311 48 V HA 0.412 4.532 4.120 -0.000 0.000 0.275 48 V C -1.673 174.426 176.094 0.008 0.000 1.022 48 V CA -1.339 60.977 62.300 0.026 0.000 0.830 48 V CB 1.411 33.248 31.823 0.022 0.000 1.012 48 V HN 0.736 nan 8.190 nan 0.000 0.452 49 P HA 0.072 nan 4.420 nan 0.000 0.277 49 P C 0.002 177.290 177.300 -0.020 0.000 1.617 49 P CA 0.361 63.456 63.100 -0.009 0.000 0.829 49 P CB 0.015 31.718 31.700 0.006 0.000 1.774 50 R N -0.291 120.196 120.500 -0.021 0.000 2.734 50 R HA 0.520 4.860 4.340 -0.000 0.000 0.271 50 R C -0.264 176.035 176.300 -0.002 0.000 1.021 50 R CA -1.121 54.969 56.100 -0.016 0.000 0.893 50 R CB 1.440 31.738 30.300 -0.003 0.000 1.244 50 R HN -0.036 nan 8.270 nan 0.000 0.464 51 I N 1.763 122.326 120.570 -0.011 0.000 2.241 51 I HA 0.157 4.327 4.170 -0.000 0.000 0.294 51 I C -0.090 176.067 176.117 0.066 0.000 1.145 51 I CA -0.501 60.801 61.300 0.004 0.000 1.261 51 I CB 0.531 38.452 38.000 -0.131 0.000 1.475 51 I HN 0.446 nan 8.210 nan 0.000 0.533 52 c N 4.277 122.980 118.600 0.172 0.000 2.698 52 c HA -0.005 4.565 4.570 -0.000 0.000 0.394 52 c C 1.862 176.072 174.090 0.199 0.000 1.358 52 c CA -0.029 56.391 56.329 0.152 0.000 1.428 52 c CB -1.728 40.856 42.510 0.123 0.000 2.259 52 c HN 0.859 nan 8.230 nan 0.000 0.614 53 S N 1.133 116.889 115.700 0.093 0.000 2.568 53 S HA 0.070 4.540 4.470 -0.000 0.000 0.232 53 S C 0.414 175.049 174.600 0.058 0.000 0.975 53 S CA -0.428 57.815 58.200 0.071 0.000 0.949 53 S CB -0.102 63.095 63.200 -0.005 0.000 0.829 53 S HN 0.823 nan 8.310 nan 0.000 0.479 54 K N 1.564 121.997 120.400 0.055 0.000 2.504 54 K HA 0.237 4.556 4.320 -0.000 0.000 0.278 54 K C 1.378 178.002 176.600 0.040 0.000 1.025 54 K CA 1.271 57.580 56.287 0.038 0.000 1.093 54 K CB -0.552 31.967 32.500 0.031 0.000 0.873 54 K HN 0.459 nan 8.250 nan 0.000 0.483 55 G N 3.224 112.042 108.800 0.030 0.000 2.245 55 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.264 55 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.264 55 G C -0.325 174.596 174.900 0.035 0.000 0.985 55 G CA 0.610 45.728 45.100 0.029 0.000 0.625 55 G HN 0.612 nan 8.290 nan 0.000 0.536 56 K N 0.215 120.640 120.400 0.043 0.000 2.130 56 K HA 0.513 4.833 4.320 -0.000 0.000 0.268 56 K C 0.273 176.892 176.600 0.031 0.000 0.983 56 K CA -0.874 55.441 56.287 0.046 0.000 0.893 56 K CB 1.466 34.007 32.500 0.069 0.000 1.066 56 K HN 0.132 nan 8.250 nan 0.000 0.450 57 R N 1.811 122.331 120.500 0.034 0.000 2.309 57 R HA 0.073 4.413 4.340 -0.000 0.000 0.331 57 R C -0.625 175.694 176.300 0.032 0.000 1.116 57 R CA 0.287 56.407 56.100 0.033 0.000 0.970 57 R CB 0.184 30.509 30.300 0.041 0.000 1.024 57 R HN 0.521 nan 8.270 nan 0.000 0.472 58 T N 2.258 116.821 114.554 0.014 0.000 2.929 58 T HA 0.447 4.796 4.350 -0.000 0.000 0.284 58 T C -0.681 174.020 174.700 0.003 0.000 1.014 58 T CA -0.548 61.547 62.100 -0.007 0.000 1.051 58 T CB 1.836 70.682 68.868 -0.037 0.000 1.028 58 T HN 0.185 nan 8.240 nan 0.000 0.485 59 V N 2.558 122.462 119.914 -0.017 0.000 2.559 59 V HA 0.260 4.380 4.120 -0.000 0.000 0.289 59 V C -0.822 175.234 176.094 -0.064 0.000 1.036 59 V CA -0.965 61.326 62.300 -0.014 0.000 0.887 59 V CB 1.707 33.510 31.823 -0.034 0.000 1.022 59 V HN 0.874 nan 8.190 nan 0.000 0.442 60 D N 4.335 124.724 120.400 -0.019 0.000 2.411 60 D HA 0.290 4.930 4.640 -0.000 0.000 0.225 60 D C 1.160 177.410 176.300 -0.084 0.000 1.156 60 D CA -0.168 53.792 54.000 -0.068 0.000 0.874 60 D CB 1.424 42.197 40.800 -0.045 0.000 1.034 60 D HN 0.474 nan 8.370 nan 0.000 0.502 61 L N 3.412 124.454 121.223 -0.301 0.000 2.263 61 L HA -0.138 4.202 4.340 -0.000 0.000 0.216 61 L C 2.057 178.595 176.870 -0.554 0.000 1.111 61 L CA 0.996 55.421 54.840 -0.692 0.000 0.773 61 L CB -0.720 40.971 42.059 -0.613 0.000 0.906 61 L HN 0.689 nan 8.230 nan 0.000 0.439 62 G N -0.199 108.446 108.800 -0.257 0.000 2.646 62 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.324 62 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.324 62 G C 0.730 175.525 174.900 -0.175 0.000 1.195 62 G CA 0.658 45.663 45.100 -0.158 0.000 0.976 62 G HN 0.400 nan 8.290 nan 0.000 0.546 63 Q N -0.210 119.504 119.800 -0.143 0.000 2.403 63 Q HA 0.186 4.526 4.340 -0.000 0.000 0.203 63 Q C 1.195 177.091 176.000 -0.173 0.000 0.932 63 Q CA 0.539 56.269 55.803 -0.123 0.000 0.945 63 Q CB 0.445 29.143 28.738 -0.067 0.000 1.045 63 Q HN 0.557 nan 8.270 nan 0.000 0.511 64 c N 1.048 119.464 118.600 -0.306 0.000 2.388 64 c HA 0.664 5.234 4.570 -0.000 0.000 0.362 64 c C 0.912 174.796 174.090 -0.342 0.000 1.266 64 c CA -0.550 55.557 56.329 -0.370 0.000 2.028 64 c CB 0.143 42.229 42.510 -0.707 0.000 2.440 64 c HN 0.466 nan 8.230 nan 0.000 0.547 65 G N 5.488 114.147 108.800 -0.235 0.000 2.339 65 G HA2 0.395 4.355 3.960 -0.000 0.000 0.287 65 G HA3 0.395 4.355 3.960 -0.000 0.000 0.287 65 G C 0.547 175.313 174.900 -0.222 0.000 1.163 65 G CA -0.410 44.572 45.100 -0.197 0.000 0.872 65 G HN 1.036 nan 8.290 nan 0.000 0.464 66 L N 3.120 124.204 121.223 -0.233 0.000 2.085 66 L HA -0.207 4.133 4.340 -0.000 0.000 0.218 66 L C 2.523 179.274 176.870 -0.197 0.000 1.080 66 L CA 1.776 56.485 54.840 -0.219 0.000 0.776 66 L CB -0.385 41.560 42.059 -0.191 0.000 0.891 66 L HN 0.615 nan 8.230 nan 0.000 0.437 67 L N -1.321 119.762 121.223 -0.233 0.000 2.156 67 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 67 L C 2.456 179.237 176.870 -0.149 0.000 1.095 67 L CA 0.952 55.607 54.840 -0.309 0.000 0.770 67 L CB -1.297 40.474 42.059 -0.480 0.000 0.914 67 L HN 0.471 nan 8.230 nan 0.000 0.439 68 G N -0.092 108.646 108.800 -0.103 0.000 2.498 68 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 68 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 68 G C 1.637 176.509 174.900 -0.047 0.000 1.119 68 G CA 1.208 46.271 45.100 -0.061 0.000 0.766 68 G HN 0.469 nan 8.290 nan 0.000 0.552 69 T N -1.387 113.138 114.554 -0.048 0.000 3.072 69 T HA 0.091 4.441 4.350 -0.000 0.000 0.266 69 T C 2.024 176.751 174.700 0.045 0.000 1.127 69 T CA 0.478 62.608 62.100 0.051 0.000 1.107 69 T CB -0.064 68.908 68.868 0.172 0.000 0.910 69 T HN 0.090 nan 8.240 nan 0.000 0.513 70 I N 2.388 122.943 120.570 -0.025 0.000 3.081 70 I HA 0.062 4.232 4.170 -0.000 0.000 0.274 70 I C 2.702 178.784 176.117 -0.058 0.000 1.178 70 I CA 1.304 62.578 61.300 -0.044 0.000 1.460 70 I CB -1.229 36.718 38.000 -0.088 0.000 1.137 70 I HN 0.492 nan 8.210 nan 0.000 0.443 71 T N -1.303 113.187 114.554 -0.106 0.000 2.866 71 T HA 0.243 4.593 4.350 -0.000 0.000 0.250 71 T C 1.477 176.208 174.700 0.051 0.000 1.033 71 T CA 0.861 62.849 62.100 -0.188 0.000 1.145 71 T CB -0.244 68.248 68.868 -0.628 0.000 0.866 71 T HN 0.386 nan 8.240 nan 0.000 0.434 72 G N 2.683 111.541 108.800 0.095 0.000 2.462 72 G HA2 0.033 3.993 3.960 -0.000 0.000 0.124 72 G HA3 0.033 3.993 3.960 -0.000 0.000 0.124 72 G C -2.912 171.920 174.900 -0.113 0.000 1.062 72 G CA -0.459 44.667 45.100 0.042 0.000 0.764 72 G HN 0.659 nan 8.290 nan 0.000 0.485 73 P HA 0.332 nan 4.420 nan 0.000 0.279 73 P C -1.948 175.222 177.300 -0.217 0.000 1.252 73 P CA -1.583 61.253 63.100 -0.440 0.000 0.811 73 P CB 1.805 33.280 31.700 -0.374 0.000 1.035 74 P HA -0.237 nan 4.420 nan 0.000 0.218 74 P C 1.426 178.695 177.300 -0.051 0.000 1.154 74 P CA 2.054 65.093 63.100 -0.101 0.000 0.872 74 P CB -0.281 31.364 31.700 -0.093 0.000 0.790 75 Q N -1.818 117.944 119.800 -0.063 0.000 2.368 75 Q HA -0.113 4.227 4.340 -0.000 0.000 0.210 75 Q C 1.336 177.354 176.000 0.030 0.000 0.982 75 Q CA 1.210 56.996 55.803 -0.029 0.000 0.884 75 Q CB -1.158 27.538 28.738 -0.071 0.000 0.933 75 Q HN 0.320 nan 8.270 nan 0.000 0.460 76 c N 0.185 118.803 118.600 0.030 0.000 3.000 76 c HA 0.211 4.781 4.570 -0.000 0.000 0.286 76 c C 0.843 175.050 174.090 0.194 0.000 1.343 76 c CA -0.831 55.588 56.329 0.151 0.000 1.742 76 c CB -0.445 42.085 42.510 0.033 0.000 2.200 76 c HN 0.415 nan 8.230 nan 0.000 0.621 77 D N 1.246 121.705 120.400 0.098 0.000 2.190 77 D HA -0.159 4.481 4.640 -0.000 0.000 0.200 77 D C 2.104 178.424 176.300 0.033 0.000 0.992 77 D CA 1.292 55.323 54.000 0.051 0.000 0.854 77 D CB -0.083 40.725 40.800 0.013 0.000 0.936 77 D HN 0.442 nan 8.370 nan 0.000 0.462 78 Q N -0.957 118.846 119.800 0.005 0.000 2.444 78 Q HA 0.045 4.385 4.340 -0.000 0.000 0.206 78 Q C 0.376 176.097 176.000 -0.466 0.000 0.948 78 Q CA 0.415 56.062 55.803 -0.261 0.000 0.946 78 Q CB 0.206 28.675 28.738 -0.448 0.000 1.027 78 Q HN 0.428 nan 8.270 nan 0.000 0.513 79 F N -1.208 118.744 119.950 0.003 0.000 2.772 79 F HA 0.204 4.731 4.527 -0.000 0.000 0.316 79 F C 1.393 177.300 175.800 0.178 0.000 1.114 79 F CA -0.231 57.802 58.000 0.054 0.000 1.191 79 F CB 0.005 38.949 39.000 -0.094 0.000 1.065 79 F HN -0.108 nan 8.300 nan 0.000 0.534 80 L N 0.143 121.509 121.223 0.239 0.000 2.353 80 L HA -0.071 4.269 4.340 -0.000 0.000 0.220 80 L C -0.032 176.924 176.870 0.144 0.000 1.133 80 L CA 1.569 56.509 54.840 0.168 0.000 0.798 80 L CB -0.384 41.729 42.059 0.090 0.000 0.922 80 L HN 0.185 nan 8.230 nan 0.000 0.445 81 E N 0.123 120.417 120.200 0.157 0.000 2.528 81 E HA 0.301 4.651 4.350 -0.000 0.000 0.277 81 E C -1.241 175.421 176.600 0.103 0.000 0.980 81 E CA -0.299 56.134 56.400 0.055 0.000 0.796 81 E CB 1.231 30.944 29.700 0.021 0.000 1.427 81 E HN 0.068 nan 8.360 nan 0.000 0.394 82 F N -0.358 119.610 119.950 0.030 0.000 2.593 82 F HA 0.783 5.310 4.527 -0.000 0.000 0.320 82 F C -0.337 175.475 175.800 0.020 0.000 1.060 82 F CA -1.159 56.856 58.000 0.025 0.000 0.940 82 F CB 1.798 40.843 39.000 0.076 0.000 1.268 82 F HN 0.101 nan 8.300 nan 0.000 0.475 83 S N 1.628 117.404 115.700 0.127 0.000 2.503 83 S HA 0.934 5.404 4.470 -0.000 0.000 0.301 83 S C -0.881 173.824 174.600 0.176 0.000 1.087 83 S CA 0.149 58.375 58.200 0.044 0.000 1.042 83 S CB 1.101 64.313 63.200 0.020 0.000 1.043 83 S HN 1.624 nan 8.310 nan 0.000 0.489 84 A N 3.263 126.165 122.820 0.137 0.000 2.566 84 A HA 0.629 4.949 4.320 -0.000 0.000 0.290 84 A C -0.961 176.680 177.584 0.094 0.000 1.071 84 A CA -0.576 51.551 52.037 0.151 0.000 0.658 84 A CB 0.518 19.674 19.000 0.259 0.000 1.285 84 A HN 0.660 nan 8.150 nan 0.000 0.427 85 D N -0.925 119.519 120.400 0.074 0.000 2.470 85 D HA 0.289 4.929 4.640 -0.000 0.000 0.238 85 D C -0.277 176.057 176.300 0.056 0.000 1.054 85 D CA 0.723 54.759 54.000 0.060 0.000 0.896 85 D CB 0.693 41.526 40.800 0.054 0.000 1.118 85 D HN 0.294 nan 8.370 nan 0.000 0.497 86 L N 1.392 122.634 121.223 0.032 0.000 2.406 86 L HA 0.466 4.806 4.340 -0.000 0.000 0.272 86 L C -1.321 175.526 176.870 -0.039 0.000 0.980 86 L CA -0.587 54.237 54.840 -0.026 0.000 0.831 86 L CB 1.393 43.389 42.059 -0.105 0.000 1.253 86 L HN -0.169 nan 8.230 nan 0.000 0.406 87 I N 5.197 125.742 120.570 -0.041 0.000 2.676 87 I HA 0.505 4.675 4.170 -0.000 0.000 0.309 87 I C -0.527 175.510 176.117 -0.133 0.000 0.990 87 I CA -0.810 60.446 61.300 -0.073 0.000 1.168 87 I CB 1.931 39.915 38.000 -0.028 0.000 1.343 87 I HN 0.491 nan 8.210 nan 0.000 0.482 88 I N 3.259 123.727 120.570 -0.169 0.000 2.571 88 I HA 0.259 4.429 4.170 -0.000 0.000 0.289 88 I C -0.801 175.206 176.117 -0.183 0.000 1.115 88 I CA -0.547 60.652 61.300 -0.168 0.000 1.045 88 I CB 2.177 40.078 38.000 -0.165 0.000 1.238 88 I HN 0.558 nan 8.210 nan 0.000 0.424 89 E N 5.917 126.024 120.200 -0.155 0.000 2.204 89 E HA 0.544 4.894 4.350 -0.000 0.000 0.276 89 E C -0.849 175.673 176.600 -0.130 0.000 0.974 89 E CA -1.034 55.271 56.400 -0.159 0.000 0.815 89 E CB 1.806 31.425 29.700 -0.134 0.000 1.119 89 E HN 0.260 nan 8.360 nan 0.000 0.393 90 R N 1.664 122.084 120.500 -0.134 0.000 2.664 90 R HA 0.268 4.607 4.340 -0.000 0.000 0.286 90 R C 0.814 177.061 176.300 -0.088 0.000 0.967 90 R CA -0.653 55.385 56.100 -0.103 0.000 0.933 90 R CB 1.124 31.361 30.300 -0.105 0.000 1.146 90 R HN 0.580 nan 8.270 nan 0.000 0.468 91 R N 1.659 122.120 120.500 -0.066 0.000 2.159 91 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 91 R C 1.173 177.440 176.300 -0.055 0.000 1.131 91 R CA 1.727 57.795 56.100 -0.053 0.000 0.982 91 R CB 0.298 30.575 30.300 -0.038 0.000 0.868 91 R HN 0.593 nan 8.270 nan 0.000 0.453 92 E N -0.167 119.997 120.200 -0.060 0.000 2.511 92 E HA -0.018 4.332 4.350 -0.000 0.000 0.196 92 E C 0.444 177.000 176.600 -0.074 0.000 1.066 92 E CA 0.491 56.856 56.400 -0.058 0.000 0.871 92 E CB -0.034 29.634 29.700 -0.054 0.000 0.863 92 E HN 0.296 nan 8.360 nan 0.000 0.520 93 G N 1.183 109.926 108.800 -0.095 0.000 2.441 93 G HA2 0.240 4.200 3.960 -0.000 0.000 0.243 93 G HA3 0.240 4.200 3.960 -0.000 0.000 0.243 93 G C -0.646 174.197 174.900 -0.095 0.000 1.281 93 G CA 0.143 45.170 45.100 -0.122 0.000 0.854 93 G HN 0.170 nan 8.290 nan 0.000 0.560 94 S N 0.200 115.841 115.700 -0.098 0.000 2.575 94 S HA 0.378 4.847 4.470 -0.000 0.000 0.278 94 S C -0.391 174.170 174.600 -0.066 0.000 1.139 94 S CA -0.855 57.306 58.200 -0.064 0.000 0.954 94 S CB 1.853 65.026 63.200 -0.045 0.000 1.054 94 S HN 0.535 nan 8.310 nan 0.000 0.483 95 D N 3.315 123.697 120.400 -0.029 0.000 2.491 95 D HA 0.251 4.891 4.640 -0.000 0.000 0.228 95 D C 0.085 176.420 176.300 0.058 0.000 1.183 95 D CA 0.049 54.043 54.000 -0.010 0.000 0.827 95 D CB 0.494 41.297 40.800 0.005 0.000 0.989 95 D HN 0.271 nan 8.370 nan 0.000 0.494 96 V N -0.347 119.597 119.914 0.050 0.000 3.040 96 V HA 0.280 4.400 4.120 -0.000 0.000 0.312 96 V C 0.216 176.331 176.094 0.035 0.000 1.115 96 V CA -0.822 61.554 62.300 0.127 0.000 0.998 96 V CB 2.284 34.194 31.823 0.145 0.000 1.042 96 V HN 0.189 nan 8.190 nan 0.000 0.433 97 c N 0.216 118.872 118.600 0.093 0.000 3.164 97 c HA 0.374 4.944 4.570 -0.000 0.000 0.184 97 c C 0.223 174.413 174.090 0.166 0.000 2.500 97 c CA -0.090 56.215 56.329 -0.039 0.000 1.179 97 c CB 0.274 42.520 42.510 -0.440 0.000 1.239 97 c HN 0.767 nan 8.230 nan 0.000 0.738 98 Y N 4.091 124.498 120.300 0.178 0.000 2.411 98 Y HA 0.278 4.828 4.550 -0.000 0.000 0.333 98 Y C -1.736 174.260 175.900 0.159 0.000 1.186 98 Y CA -1.719 56.498 58.100 0.196 0.000 1.381 98 Y CB 0.322 38.937 38.460 0.258 0.000 1.273 98 Y HN 0.352 nan 8.280 nan 0.000 0.546 99 P HA 0.239 nan 4.420 nan 0.000 0.266 99 P C -0.174 177.222 177.300 0.160 0.000 1.193 99 P CA 0.560 63.707 63.100 0.078 0.000 0.770 99 P CB 0.972 32.668 31.700 -0.007 0.000 0.836 100 G N 1.053 109.932 108.800 0.132 0.000 2.333 100 G HA2 0.469 4.429 3.960 -0.000 0.000 0.288 100 G HA3 0.469 4.429 3.960 -0.000 0.000 0.288 100 G C -1.820 173.143 174.900 0.105 0.000 1.286 100 G CA -0.667 44.503 45.100 0.117 0.000 0.865 100 G HN 0.811 nan 8.290 nan 0.000 0.506 101 K N -1.624 118.822 120.400 0.076 0.000 2.555 101 K HA 0.754 5.074 4.320 -0.000 0.000 0.279 101 K C -1.946 174.708 176.600 0.090 0.000 0.986 101 K CA -1.097 55.251 56.287 0.103 0.000 0.880 101 K CB 2.227 34.778 32.500 0.085 0.000 1.474 101 K HN 0.435 nan 8.250 nan 0.000 0.433 102 F N 1.847 121.826 119.950 0.049 0.000 2.375 102 F HA 0.286 4.813 4.527 -0.000 0.000 0.361 102 F C -0.290 175.541 175.800 0.052 0.000 1.117 102 F CA -1.023 57.002 58.000 0.041 0.000 1.037 102 F CB 1.614 40.622 39.000 0.012 0.000 1.192 102 F HN 0.208 nan 8.300 nan 0.000 0.452 103 V N 5.895 125.954 119.914 0.242 0.000 2.540 103 V HA -0.045 4.075 4.120 -0.000 0.000 0.297 103 V C 0.387 176.700 176.094 0.365 0.000 1.024 103 V CA 0.231 62.670 62.300 0.233 0.000 1.105 103 V CB 0.412 32.346 31.823 0.185 0.000 0.938 103 V HN 0.908 nan 8.190 nan 0.000 0.482 104 N N 2.723 121.590 118.700 0.279 0.000 2.708 104 N HA -0.195 4.545 4.740 -0.000 0.000 0.255 104 N C 1.208 176.964 175.510 0.409 0.000 1.046 104 N CA 1.191 54.416 53.050 0.293 0.000 0.715 104 N CB -0.324 38.293 38.487 0.218 0.000 0.895 104 N HN 0.942 nan 8.380 nan 0.000 0.545 105 E N -0.813 119.529 120.200 0.237 0.000 2.016 105 E HA -0.191 4.159 4.350 -0.000 0.000 0.190 105 E C 1.293 177.872 176.600 -0.034 0.000 0.985 105 E CA 1.007 57.437 56.400 0.050 0.000 0.802 105 E CB -0.413 29.307 29.700 0.033 0.000 0.762 105 E HN 0.426 nan 8.360 nan 0.000 0.448 106 E N 1.320 121.528 120.200 0.013 0.000 2.233 106 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 106 E C 1.862 178.463 176.600 0.001 0.000 1.004 106 E CA 1.602 57.996 56.400 -0.009 0.000 0.819 106 E CB -0.397 29.314 29.700 0.019 0.000 0.738 106 E HN 0.437 nan 8.360 nan 0.000 0.478 107 A N -0.127 122.747 122.820 0.089 0.000 1.873 107 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 107 A C 2.110 179.683 177.584 -0.017 0.000 1.186 107 A CA 1.330 53.454 52.037 0.145 0.000 0.616 107 A CB -0.684 18.541 19.000 0.375 0.000 0.823 107 A HN 0.351 nan 8.150 nan 0.000 0.442 108 L N -0.006 121.087 121.223 -0.217 0.000 2.083 108 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 108 L C 2.450 179.053 176.870 -0.445 0.000 1.083 108 L CA 1.778 56.190 54.840 -0.714 0.000 0.752 108 L CB -0.677 40.663 42.059 -1.197 0.000 0.899 108 L HN 0.354 nan 8.230 nan 0.000 0.433 109 R N -1.210 119.107 120.500 -0.305 0.000 2.081 109 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 109 R C 2.252 178.466 176.300 -0.143 0.000 1.131 109 R CA 1.576 57.546 56.100 -0.217 0.000 0.960 109 R CB -0.338 29.864 30.300 -0.164 0.000 0.856 109 R HN 0.468 nan 8.270 nan 0.000 0.436 110 Q N 0.311 120.050 119.800 -0.102 0.000 2.135 110 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 110 Q C 2.003 177.967 176.000 -0.060 0.000 0.981 110 Q CA 1.363 57.134 55.803 -0.054 0.000 0.856 110 Q CB 0.004 28.734 28.738 -0.014 0.000 0.902 110 Q HN 0.385 nan 8.270 nan 0.000 0.425 111 I N -0.101 120.407 120.570 -0.103 0.000 2.162 111 I HA -0.268 3.901 4.170 -0.000 0.000 0.238 111 I C 1.980 178.035 176.117 -0.103 0.000 1.076 111 I CA 0.971 62.211 61.300 -0.099 0.000 1.353 111 I CB -0.330 37.578 38.000 -0.155 0.000 1.063 111 I HN 0.194 nan 8.210 nan 0.000 0.408 112 L N 0.405 121.536 121.223 -0.153 0.000 2.127 112 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 112 L C 2.693 179.547 176.870 -0.027 0.000 1.089 112 L CA 1.221 56.001 54.840 -0.101 0.000 0.757 112 L CB -0.751 41.234 42.059 -0.123 0.000 0.899 112 L HN 0.233 nan 8.230 nan 0.000 0.434 113 R N 0.752 121.227 120.500 -0.041 0.000 2.159 113 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 113 R C 1.532 177.840 176.300 0.014 0.000 1.131 113 R CA 1.628 57.722 56.100 -0.010 0.000 0.982 113 R CB -0.159 30.125 30.300 -0.026 0.000 0.868 113 R HN 0.653 nan 8.270 nan 0.000 0.453 114 E N -0.425 119.777 120.200 0.003 0.000 2.562 114 E HA 0.034 4.384 4.350 -0.000 0.000 0.214 114 E C 1.112 177.716 176.600 0.006 0.000 0.979 114 E CA 0.296 56.704 56.400 0.014 0.000 1.002 114 E CB 0.432 30.140 29.700 0.013 0.000 1.048 114 E HN 0.076 nan 8.360 nan 0.000 0.488 115 S N 0.713 116.407 115.700 -0.011 0.000 2.469 115 S HA -0.005 4.464 4.470 -0.000 0.000 0.238 115 S C 1.963 176.539 174.600 -0.041 0.000 0.998 115 S CA 0.833 59.011 58.200 -0.036 0.000 0.957 115 S CB -0.517 62.637 63.200 -0.076 0.000 0.764 115 S HN 0.642 nan 8.310 nan 0.000 0.514 116 G N 0.250 109.042 108.800 -0.013 0.000 2.234 116 G HA2 0.171 4.131 3.960 -0.000 0.000 0.260 116 G HA3 0.171 4.131 3.960 -0.000 0.000 0.260 116 G C 0.878 175.728 174.900 -0.082 0.000 0.987 116 G CA 0.153 45.246 45.100 -0.012 0.000 0.625 116 G HN 1.989 nan 8.290 nan 0.000 0.532 117 G N -1.012 107.649 108.800 -0.230 0.000 2.347 117 G HA2 0.485 4.445 3.960 -0.000 0.000 0.477 117 G HA3 0.485 4.445 3.960 -0.000 0.000 0.477 117 G C -0.470 174.082 174.900 -0.581 0.000 1.349 117 G CA -0.149 44.535 45.100 -0.694 0.000 1.000 117 G HN 1.701 nan 8.290 nan 0.000 0.605 118 I N -2.374 117.748 120.570 -0.747 0.000 2.797 118 I HA 0.885 5.055 4.170 -0.000 0.000 0.307 118 I C -1.305 174.701 176.117 -0.186 0.000 1.033 118 I CA -1.013 60.081 61.300 -0.343 0.000 1.071 118 I CB 2.633 40.468 38.000 -0.275 0.000 1.255 118 I HN 0.507 nan 8.210 nan 0.000 0.445 119 D N 3.554 123.935 120.400 -0.031 0.000 2.686 119 D HA 0.277 4.917 4.640 -0.000 0.000 0.249 119 D C -1.138 175.237 176.300 0.124 0.000 1.260 119 D CA -0.425 53.594 54.000 0.032 0.000 0.910 119 D CB 1.951 42.778 40.800 0.044 0.000 1.323 119 D HN 0.447 nan 8.370 nan 0.000 0.561 120 K N 2.009 122.452 120.400 0.072 0.000 2.118 120 K HA 0.413 4.733 4.320 -0.000 0.000 0.264 120 K C -0.069 176.588 176.600 0.095 0.000 1.000 120 K CA -0.452 55.887 56.287 0.086 0.000 0.929 120 K CB 1.720 34.243 32.500 0.039 0.000 1.021 120 K HN 0.561 nan 8.250 nan 0.000 0.463 121 E N 0.684 120.949 120.200 0.108 0.000 2.343 121 E HA 0.071 4.421 4.350 -0.000 0.000 0.286 121 E C -1.035 175.581 176.600 0.027 0.000 0.915 121 E CA -0.258 56.192 56.400 0.083 0.000 0.784 121 E CB 1.550 31.332 29.700 0.137 0.000 1.251 121 E HN 0.517 nan 8.360 nan 0.000 0.407 122 T N 2.822 117.374 114.554 -0.003 0.000 2.709 122 T HA -0.026 4.324 4.350 -0.000 0.000 0.345 122 T C 1.273 175.870 174.700 -0.171 0.000 1.086 122 T CA 0.259 62.319 62.100 -0.067 0.000 1.084 122 T CB 0.376 69.227 68.868 -0.028 0.000 1.000 122 T HN 0.543 nan 8.240 nan 0.000 0.549 123 M N 1.362 120.746 119.600 -0.360 0.000 2.492 123 M HA 0.189 4.669 4.480 -0.000 0.000 0.255 123 M C 1.801 177.797 176.300 -0.507 0.000 1.139 123 M CA 1.052 55.908 55.300 -0.741 0.000 1.096 123 M CB -0.567 31.137 32.600 -1.493 0.000 1.360 123 M HN 1.020 nan 8.290 nan 0.000 0.480 124 G N 1.560 110.230 108.800 -0.216 0.000 2.160 124 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 124 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 124 G C -0.088 174.899 174.900 0.144 0.000 1.022 124 G CA -0.292 44.810 45.100 0.002 0.000 0.741 124 G HN 0.473 nan 8.290 nan 0.000 0.508 125 F N 1.868 121.830 119.950 0.020 0.000 2.424 125 F HA 0.477 5.004 4.527 -0.000 0.000 0.356 125 F C 1.237 176.888 175.800 -0.248 0.000 1.110 125 F CA -0.106 57.817 58.000 -0.130 0.000 1.161 125 F CB 1.264 40.233 39.000 -0.052 0.000 1.115 125 F HN 0.189 nan 8.300 nan 0.000 0.507 126 T N 0.187 114.609 114.554 -0.219 0.000 2.924 126 T HA 0.665 5.015 4.350 -0.000 0.000 0.291 126 T C -1.095 173.302 174.700 -0.506 0.000 1.045 126 T CA -0.791 61.201 62.100 -0.180 0.000 1.015 126 T CB 2.008 70.865 68.868 -0.018 0.000 1.103 126 T HN 0.360 nan 8.240 nan 0.000 0.496 127 Y N -0.743 119.627 120.300 0.117 0.000 2.669 127 Y HA 0.763 5.313 4.550 -0.000 0.000 0.335 127 Y C 0.134 176.061 175.900 0.045 0.000 1.116 127 Y CA -1.140 57.014 58.100 0.091 0.000 1.081 127 Y CB 2.351 40.889 38.460 0.130 0.000 1.297 127 Y HN 0.827 nan 8.280 nan 0.000 0.484 128 S N -0.983 114.824 115.700 0.179 0.000 2.541 128 S HA 0.502 4.972 4.470 -0.000 0.000 0.271 128 S C 0.315 174.917 174.600 0.004 0.000 1.133 128 S CA -0.487 57.754 58.200 0.068 0.000 0.876 128 S CB 1.586 64.801 63.200 0.025 0.000 1.105 128 S HN 1.345 nan 8.310 nan 0.000 0.470 129 G N 1.169 109.962 108.800 -0.012 0.000 2.196 129 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.268 129 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.268 129 G C 0.101 174.956 174.900 -0.075 0.000 0.975 129 G CA 1.134 46.203 45.100 -0.052 0.000 0.648 129 G HN 1.096 nan 8.290 nan 0.000 0.538 130 I N -3.966 116.574 120.570 -0.049 0.000 3.206 130 I HA 0.899 5.069 4.170 -0.000 0.000 0.313 130 I C 0.121 176.246 176.117 0.014 0.000 1.103 130 I CA -1.969 59.310 61.300 -0.035 0.000 0.985 130 I CB 1.428 39.398 38.000 -0.051 0.000 1.240 130 I HN -0.052 nan 8.210 nan 0.000 0.464 131 R N 0.161 120.671 120.500 0.016 0.000 2.607 131 R HA 0.639 4.979 4.340 -0.000 0.000 0.261 131 R C -0.365 175.921 176.300 -0.023 0.000 1.051 131 R CA -0.626 55.467 56.100 -0.012 0.000 1.110 131 R CB 1.443 31.710 30.300 -0.054 0.000 1.158 131 R HN 0.759 nan 8.270 nan 0.000 0.543 132 T N -0.489 114.042 114.554 -0.038 0.000 3.262 132 T HA 0.085 4.435 4.350 -0.000 0.000 0.300 132 T C 0.516 175.184 174.700 -0.053 0.000 0.959 132 T CA -0.432 61.635 62.100 -0.056 0.000 0.936 132 T CB 0.042 68.901 68.868 -0.015 0.000 1.169 132 T HN 0.480 nan 8.240 nan 0.000 0.532 133 N N 2.470 121.116 118.700 -0.089 0.000 2.132 133 N HA 0.088 4.828 4.740 -0.000 0.000 0.188 133 N C 1.319 176.705 175.510 -0.206 0.000 1.069 133 N CA 0.981 53.969 53.050 -0.104 0.000 0.887 133 N CB -1.041 37.376 38.487 -0.117 0.000 1.059 133 N HN 0.437 nan 8.380 nan 0.000 0.453 134 G N 1.133 109.701 108.800 -0.386 0.000 2.330 134 G HA2 0.102 4.062 3.960 -0.000 0.000 0.239 134 G HA3 0.102 4.062 3.960 -0.000 0.000 0.239 134 G C -0.172 174.414 174.900 -0.522 0.000 0.818 134 G CA 0.457 45.095 45.100 -0.770 0.000 1.189 134 G HN 0.759 nan 8.290 nan 0.000 0.337 135 A N 1.450 124.069 122.820 -0.335 0.000 2.464 135 A HA 1.050 5.370 4.320 -0.000 0.000 0.268 135 A C 0.376 177.985 177.584 0.042 0.000 1.244 135 A CA 0.194 52.229 52.037 -0.004 0.000 0.871 135 A CB 2.177 21.199 19.000 0.037 0.000 1.400 135 A HN 1.912 nan 8.150 nan 0.000 0.455 136 T N -1.573 113.108 114.554 0.211 0.000 2.977 136 T HA 0.377 4.726 4.350 -0.000 0.000 0.345 136 T C 0.682 175.504 174.700 0.203 0.000 1.562 136 T CA 0.270 62.527 62.100 0.262 0.000 1.090 136 T CB 0.903 70.122 68.868 0.585 0.000 1.383 136 T HN 1.477 nan 8.240 nan 0.000 0.484 137 S N 1.871 117.657 115.700 0.143 0.000 2.507 137 S HA 0.072 4.542 4.470 -0.000 0.000 0.235 137 S C 2.176 176.828 174.600 0.087 0.000 0.988 137 S CA 0.844 59.096 58.200 0.088 0.000 0.944 137 S CB -0.295 62.938 63.200 0.055 0.000 0.762 137 S HN 0.861 nan 8.310 nan 0.000 0.526 138 A N 0.014 122.916 122.820 0.137 0.000 2.014 138 A HA 0.118 4.438 4.320 -0.000 0.000 0.218 138 A C 1.663 179.302 177.584 0.092 0.000 1.163 138 A CA 0.799 52.893 52.037 0.095 0.000 0.652 138 A CB -0.861 18.181 19.000 0.070 0.000 0.808 138 A HN 0.624 nan 8.150 nan 0.000 0.449 139 c N 1.849 120.529 118.600 0.134 0.000 2.541 139 c HA 0.389 4.959 4.570 -0.000 0.000 0.405 139 c C 0.718 174.815 174.090 0.012 0.000 1.345 139 c CA -1.018 55.323 56.329 0.020 0.000 1.677 139 c CB -2.334 40.194 42.510 0.031 0.000 2.361 139 c HN 0.414 nan 8.230 nan 0.000 0.583 140 R N 2.094 122.600 120.500 0.009 0.000 2.504 140 R HA 0.202 4.542 4.340 -0.000 0.000 0.291 140 R C 0.116 176.410 176.300 -0.010 0.000 0.974 140 R CA 0.803 56.908 56.100 0.007 0.000 1.077 140 R CB 0.225 30.527 30.300 0.003 0.000 0.926 140 R HN 0.584 nan 8.270 nan 0.000 0.407 141 R N 2.003 122.505 120.500 0.002 0.000 2.764 141 R HA 0.045 4.385 4.340 -0.000 0.000 0.250 141 R C -1.041 175.263 176.300 0.008 0.000 1.122 141 R CA 0.341 56.439 56.100 -0.003 0.000 1.022 141 R CB 0.978 31.270 30.300 -0.012 0.000 1.266 141 R HN 0.950 nan 8.270 nan 0.000 0.454 145 S N -0.920 114.796 115.700 0.026 0.000 3.080 145 S HA 0.265 4.735 4.470 -0.000 0.000 0.790 145 S C 0.245 174.878 174.600 0.055 0.000 0.736 145 S CA 1.394 59.619 58.200 0.042 0.000 1.493 145 S CB -0.990 62.230 63.200 0.034 0.000 1.047 145 S HN 2.492 nan 8.310 nan 0.000 0.709 146 S N 4.625 120.377 115.700 0.086 0.000 2.929 146 S HA 0.924 5.394 4.470 -0.000 0.000 0.311 146 S C -0.831 173.915 174.600 0.244 0.000 1.213 146 S CA -0.597 57.679 58.200 0.127 0.000 0.908 146 S CB 0.998 64.253 63.200 0.091 0.000 1.287 146 S HN 1.555 nan 8.310 nan 0.000 0.594 147 F N -0.348 119.645 119.950 0.072 0.000 2.712 147 F HA 0.710 5.237 4.527 -0.000 0.000 0.367 147 F C 0.932 176.782 175.800 0.083 0.000 1.132 147 F CA -1.510 56.572 58.000 0.135 0.000 1.066 147 F CB 0.166 39.296 39.000 0.217 0.000 1.416 147 F HN 0.717 nan 8.300 nan 0.000 0.515 148 Y N 1.167 120.903 120.300 -0.940 0.000 1.642 148 Y HA -0.003 4.547 4.550 -0.000 0.000 0.123 148 Y C 1.814 177.596 175.900 -0.198 0.000 0.707 148 Y CA 3.190 60.934 58.100 -0.594 0.000 0.562 148 Y CB -0.913 37.080 38.460 -0.779 0.000 0.678 148 Y HN 0.572 nan 8.280 nan 0.000 0.732 149 A N -3.601 119.260 122.820 0.068 0.000 1.544 149 A HA 0.107 4.427 4.320 -0.000 0.000 0.206 149 A C 1.110 178.744 177.584 0.083 0.000 1.895 149 A CA 0.170 52.245 52.037 0.064 0.000 1.585 149 A CB -0.200 18.812 19.000 0.021 0.000 1.485 149 A HN 0.364 nan 8.150 nan 0.000 0.342 150 E N 0.512 120.754 120.200 0.070 0.000 2.444 150 E HA 0.250 4.600 4.350 -0.000 0.000 0.191 150 E C -0.097 176.540 176.600 0.062 0.000 1.041 150 E CA 0.325 56.755 56.400 0.050 0.000 0.883 150 E CB 0.286 29.998 29.700 0.020 0.000 1.024 150 E HN 0.493 nan 8.360 nan 0.000 0.470 151 M N 0.051 119.720 119.600 0.115 0.000 2.852 151 M HA 0.446 4.926 4.480 -0.000 0.000 0.301 151 M C -0.312 176.148 176.300 0.267 0.000 1.229 151 M CA -0.563 54.836 55.300 0.165 0.000 0.832 151 M CB 1.432 34.147 32.600 0.191 0.000 1.726 151 M HN -0.323 nan 8.290 nan 0.000 0.497 152 K N 0.506 121.047 120.400 0.234 0.000 2.656 152 K HA 0.160 4.480 4.320 -0.000 0.000 0.253 152 K C -1.563 175.034 176.600 -0.005 0.000 1.002 152 K CA -0.458 55.917 56.287 0.146 0.000 0.880 152 K CB 1.989 34.534 32.500 0.075 0.000 1.232 152 K HN 0.609 nan 8.250 nan 0.000 0.456 153 W N 6.934 127.996 121.300 -0.397 0.000 1.836 153 W HA 0.181 4.841 4.660 -0.000 0.000 0.449 153 W C -0.575 175.724 176.519 -0.366 0.000 0.787 153 W CA -1.020 55.956 57.345 -0.615 0.000 1.729 153 W CB -0.497 28.274 29.460 -1.147 0.000 1.802 153 W HN 0.526 nan 8.180 nan 0.000 0.257 154 L N 5.878 127.120 121.223 0.032 0.000 2.667 154 L HA -0.108 4.232 4.340 -0.000 0.000 0.278 154 L C 0.252 177.288 176.870 0.277 0.000 1.217 154 L CA 0.409 55.296 54.840 0.079 0.000 0.935 154 L CB -0.423 41.682 42.059 0.077 0.000 1.193 154 L HN 0.135 nan 8.230 nan 0.000 0.493 155 L N 2.974 124.303 121.223 0.176 0.000 2.354 155 L HA 0.416 4.756 4.340 -0.000 0.000 0.264 155 L C 0.111 177.099 176.870 0.197 0.000 1.008 155 L CA 0.061 54.945 54.840 0.073 0.000 0.819 155 L CB 2.233 44.148 42.059 -0.240 0.000 1.339 155 L HN 0.480 nan 8.230 nan 0.000 0.420 156 S N 1.793 117.602 115.700 0.181 0.000 2.510 156 S HA 0.079 4.548 4.470 -0.000 0.000 0.279 156 S C 1.233 175.853 174.600 0.033 0.000 1.284 156 S CA 0.110 58.422 58.200 0.187 0.000 1.059 156 S CB -0.118 63.194 63.200 0.186 0.000 0.901 156 S HN 0.780 nan 8.310 nan 0.000 0.491 157 N N 4.462 123.172 118.700 0.016 0.000 2.313 157 N HA -0.221 4.519 4.740 -0.000 0.000 0.196 157 N C 0.860 176.353 175.510 -0.029 0.000 0.995 157 N CA 1.101 54.142 53.050 -0.016 0.000 0.899 157 N CB -0.294 38.182 38.487 -0.017 0.000 0.977 157 N HN 0.646 nan 8.380 nan 0.000 0.451 158 N N 0.188 118.892 118.700 0.007 0.000 1.807 158 N HA -0.285 4.454 4.740 -0.000 0.000 0.228 158 N C 0.731 176.266 175.510 0.042 0.000 1.263 158 N CA 0.726 53.795 53.050 0.030 0.000 0.887 158 N CB -0.519 37.983 38.487 0.024 0.000 1.328 158 N HN 0.397 nan 8.380 nan 0.000 0.660 159 A N 0.627 123.471 122.820 0.040 0.000 2.802 159 A HA 0.505 4.825 4.320 -0.000 0.000 0.204 159 A C 0.644 178.275 177.584 0.079 0.000 1.677 159 A CA 0.939 53.004 52.037 0.047 0.000 1.023 159 A CB -0.102 18.920 19.000 0.036 0.000 1.619 159 A HN 0.382 nan 8.150 nan 0.000 0.751 160 A N -2.486 120.389 122.820 0.091 0.000 2.509 160 A HA 0.520 4.840 4.320 -0.000 0.000 0.282 160 A C -0.816 176.856 177.584 0.146 0.000 1.054 160 A CA -0.418 51.694 52.037 0.125 0.000 0.820 160 A CB 0.202 19.248 19.000 0.077 0.000 1.333 160 A HN 0.968 nan 8.150 nan 0.000 0.409 161 F N 5.461 125.481 119.950 0.117 0.000 2.484 161 F HA 0.466 4.993 4.527 -0.000 0.000 0.360 161 F C -1.333 174.513 175.800 0.077 0.000 1.101 161 F CA -0.833 57.247 58.000 0.133 0.000 1.251 161 F CB 0.883 40.019 39.000 0.227 0.000 1.132 161 F HN 0.462 nan 8.300 nan 0.000 0.570 162 P HA -0.007 nan 4.420 nan 0.000 0.274 162 P C -0.629 176.658 177.300 -0.021 0.000 1.256 162 P CA -0.320 62.679 63.100 -0.168 0.000 0.795 162 P CB 0.483 32.010 31.700 -0.287 0.000 1.038 163 Q N -0.250 119.519 119.800 -0.051 0.000 2.561 163 Q HA -0.014 4.326 4.340 -0.000 0.000 0.217 163 Q C 0.762 176.659 176.000 -0.171 0.000 0.980 163 Q CA 0.209 55.971 55.803 -0.068 0.000 0.927 163 Q CB -0.503 28.197 28.738 -0.065 0.000 0.980 163 Q HN 0.352 nan 8.270 nan 0.000 0.525 164 M N 1.778 121.252 119.600 -0.210 0.000 2.108 164 M HA -0.155 4.325 4.480 -0.000 0.000 0.431 164 M C -0.621 175.353 176.300 -0.544 0.000 1.082 164 M CA 1.269 56.362 55.300 -0.345 0.000 0.679 164 M CB -0.047 32.375 32.600 -0.297 0.000 1.810 164 M HN 0.236 nan 8.290 nan 0.000 0.537 165 T N 4.611 118.972 114.554 -0.322 0.000 3.032 165 T HA 0.534 4.884 4.350 -0.000 0.000 0.312 165 T C -0.862 173.780 174.700 -0.096 0.000 1.078 165 T CA -1.057 60.918 62.100 -0.208 0.000 1.028 165 T CB 1.866 70.661 68.868 -0.122 0.000 1.091 165 T HN 0.415 nan 8.240 nan 0.000 0.457 166 K N 1.819 122.208 120.400 -0.018 0.000 2.469 166 K HA 0.830 5.150 4.320 -0.000 0.000 0.254 166 K C -0.878 175.767 176.600 0.075 0.000 0.939 166 K CA -0.853 55.342 56.287 -0.153 0.000 0.812 166 K CB 2.236 34.337 32.500 -0.665 0.000 1.301 166 K HN 0.802 nan 8.250 nan 0.000 0.433 167 S N 0.507 116.335 115.700 0.212 0.000 2.541 167 S HA 0.622 5.092 4.470 -0.000 0.000 0.271 167 S C -1.533 173.448 174.600 0.635 0.000 1.133 167 S CA -0.837 57.616 58.200 0.420 0.000 0.876 167 S CB 1.459 64.790 63.200 0.218 0.000 1.105 167 S HN 0.571 nan 8.310 nan 0.000 0.470 168 Y N 1.496 122.078 120.300 0.470 0.000 2.570 168 Y HA 0.748 5.298 4.550 -0.000 0.000 0.345 168 Y C -0.956 175.065 175.900 0.201 0.000 1.014 168 Y CA -0.839 57.454 58.100 0.322 0.000 1.063 168 Y CB 1.778 40.405 38.460 0.278 0.000 1.272 168 Y HN 0.975 nan 8.280 nan 0.000 0.477 169 K N 4.135 124.013 120.400 -0.869 0.000 2.507 169 K HA 0.274 4.594 4.320 -0.000 0.000 0.252 169 K C -1.580 174.459 176.600 -0.935 0.000 0.943 169 K CA -0.825 55.090 56.287 -0.621 0.000 0.808 169 K CB 0.944 33.284 32.500 -0.267 0.000 1.142 169 K HN 0.770 nan 8.250 nan 0.000 0.426 170 N N 2.622 121.074 118.700 -0.413 0.000 2.416 170 N HA -0.011 4.728 4.740 -0.000 0.000 0.265 170 N C -0.175 175.330 175.510 -0.009 0.000 1.195 170 N CA 0.186 53.227 53.050 -0.015 0.000 0.943 170 N CB 0.977 39.620 38.487 0.260 0.000 1.115 170 N HN 0.613 nan 8.380 nan 0.000 0.481 171 T N 0.662 115.214 114.554 -0.004 0.000 3.248 171 T HA 0.382 4.732 4.350 -0.000 0.000 0.271 171 T C 0.448 175.156 174.700 0.014 0.000 1.005 171 T CA -0.460 61.635 62.100 -0.010 0.000 0.902 171 T CB -0.083 68.760 68.868 -0.041 0.000 1.102 171 T HN 0.349 nan 8.240 nan 0.000 0.548 172 R N 0.210 120.748 120.500 0.064 0.000 2.873 172 R HA 0.584 4.924 4.340 -0.000 0.000 0.264 172 R C 0.883 177.223 176.300 0.068 0.000 1.026 172 R CA -1.020 55.093 56.100 0.022 0.000 1.002 172 R CB 1.450 31.700 30.300 -0.083 0.000 1.174 172 R HN -0.016 nan 8.270 nan 0.000 0.488 173 K N 0.582 121.004 120.400 0.038 0.000 2.001 173 K HA -0.105 4.215 4.320 -0.000 0.000 0.214 173 K C 0.042 176.697 176.600 0.091 0.000 1.050 173 K CA 1.388 57.705 56.287 0.051 0.000 0.934 173 K CB -0.014 32.504 32.500 0.030 0.000 0.718 173 K HN 0.504 nan 8.250 nan 0.000 0.443 174 D N 1.051 121.527 120.400 0.128 0.000 2.283 174 D HA 0.150 4.790 4.640 -0.000 0.000 0.248 174 D C -2.292 174.148 176.300 0.233 0.000 1.072 174 D CA -1.536 52.561 54.000 0.163 0.000 0.929 174 D CB 0.926 41.821 40.800 0.159 0.000 1.182 174 D HN 0.010 nan 8.370 nan 0.000 0.433 175 P HA 0.098 nan 4.420 nan 0.000 0.270 175 P C -1.171 176.159 177.300 0.051 0.000 1.227 175 P CA -0.264 62.911 63.100 0.125 0.000 0.788 175 P CB 0.674 32.428 31.700 0.089 0.000 0.926 176 A N 1.814 124.606 122.820 -0.047 0.000 2.350 176 A HA 0.544 4.864 4.320 -0.000 0.000 0.324 176 A C -0.916 176.550 177.584 -0.196 0.000 1.118 176 A CA -0.759 51.046 52.037 -0.387 0.000 0.783 176 A CB 0.845 19.608 19.000 -0.394 0.000 1.236 176 A HN 0.519 nan 8.150 nan 0.000 0.457 177 L N 3.075 124.135 121.223 -0.272 0.000 2.260 177 L HA 0.609 4.949 4.340 -0.000 0.000 0.289 177 L C -0.901 175.954 176.870 -0.025 0.000 1.057 177 L CA 0.091 54.883 54.840 -0.080 0.000 0.811 177 L CB 0.010 41.989 42.059 -0.133 0.000 1.184 177 L HN 0.533 nan 8.230 nan 0.000 0.429 178 I N 6.192 126.854 120.570 0.154 0.000 2.404 178 I HA 0.420 4.590 4.170 -0.000 0.000 0.293 178 I C -0.472 175.928 176.117 0.472 0.000 0.992 178 I CA -0.612 60.846 61.300 0.263 0.000 1.149 178 I CB 1.553 39.751 38.000 0.330 0.000 1.315 178 I HN 0.441 nan 8.210 nan 0.000 0.446 179 I N 4.985 125.805 120.570 0.417 0.000 2.910 179 I HA 0.559 4.729 4.170 -0.000 0.000 0.310 179 I C -0.883 175.563 176.117 0.548 0.000 1.043 179 I CA -0.829 60.709 61.300 0.397 0.000 1.053 179 I CB 1.686 39.795 38.000 0.181 0.000 1.242 179 I HN 0.811 nan 8.210 nan 0.000 0.452 180 W N 1.452 122.838 121.300 0.144 0.000 3.499 180 W HA 0.675 5.334 4.660 -0.000 0.000 0.288 180 W C -1.316 175.097 176.519 -0.177 0.000 1.258 180 W CA -0.998 56.325 57.345 -0.037 0.000 1.203 180 W CB 0.375 30.017 29.460 0.303 0.000 1.325 180 W HN 0.711 nan 8.180 nan 0.000 0.564 181 G N 1.863 110.397 108.800 -0.444 0.000 2.498 181 G HA2 0.747 4.707 3.960 -0.000 0.000 0.312 181 G HA3 0.747 4.707 3.960 -0.000 0.000 0.312 181 G C -2.187 172.404 174.900 -0.514 0.000 1.230 181 G CA -1.128 43.499 45.100 -0.788 0.000 0.968 181 G HN 0.495 nan 8.290 nan 0.000 0.481 182 I N 0.390 120.653 120.570 -0.513 0.000 2.406 182 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 182 I C 0.158 175.940 176.117 -0.559 0.000 0.999 182 I CA -0.726 60.348 61.300 -0.377 0.000 1.124 182 I CB 1.708 39.577 38.000 -0.218 0.000 1.289 182 I HN 0.590 nan 8.210 nan 0.000 0.441 183 H N 6.006 124.711 119.070 -0.609 0.000 2.548 183 H HA 0.335 4.891 4.556 -0.000 0.000 0.331 183 H C -0.897 174.169 175.328 -0.436 0.000 1.093 183 H CA -0.601 55.136 56.048 -0.517 0.000 1.367 183 H CB 0.735 30.282 29.762 -0.358 0.000 1.455 183 H HN 0.470 nan 8.280 nan 0.000 0.519 184 H N 3.985 122.942 119.070 -0.187 0.000 2.632 184 H HA 0.127 4.683 4.556 -0.000 0.000 0.258 184 H C 0.037 175.190 175.328 -0.291 0.000 1.278 184 H CA -0.518 55.407 56.048 -0.205 0.000 1.352 184 H CB 0.690 30.428 29.762 -0.040 0.000 1.418 184 H HN 0.568 nan 8.280 nan 0.000 0.513 185 S N 0.844 116.307 115.700 -0.395 0.000 2.563 185 S HA -0.006 4.463 4.470 -0.000 0.000 0.269 185 S C 1.674 176.305 174.600 0.053 0.000 1.364 185 S CA 0.347 58.459 58.200 -0.147 0.000 1.010 185 S CB 0.616 63.803 63.200 -0.023 0.000 0.877 185 S HN 0.803 nan 8.310 nan 0.000 0.549 186 G N 0.023 108.891 108.800 0.114 0.000 3.181 186 G HA2 0.378 4.338 3.960 -0.000 0.000 0.219 186 G HA3 0.378 4.338 3.960 -0.000 0.000 0.219 186 G C -0.017 174.924 174.900 0.068 0.000 1.182 186 G CA 0.341 45.497 45.100 0.093 0.000 0.791 186 G HN 0.933 nan 8.290 nan 0.000 0.537 187 S N -2.885 112.854 115.700 0.065 0.000 2.683 187 S HA 0.224 4.694 4.470 -0.000 0.000 0.278 187 S C 0.688 175.324 174.600 0.060 0.000 1.059 187 S CA 0.246 58.479 58.200 0.055 0.000 0.847 187 S CB 0.571 63.803 63.200 0.053 0.000 1.078 187 S HN 0.259 nan 8.310 nan 0.000 0.456 188 T N -0.587 113.999 114.554 0.053 0.000 2.915 188 T HA -0.060 4.290 4.350 -0.000 0.000 0.269 188 T C 1.931 176.670 174.700 0.066 0.000 1.071 188 T CA 1.888 64.023 62.100 0.059 0.000 1.132 188 T CB -1.341 67.556 68.868 0.048 0.000 0.878 188 T HN 0.970 nan 8.240 nan 0.000 0.479 189 T N 1.246 115.835 114.554 0.057 0.000 2.737 189 T HA -0.065 4.285 4.350 -0.000 0.000 0.265 189 T C 1.831 176.569 174.700 0.062 0.000 1.038 189 T CA 1.216 63.347 62.100 0.053 0.000 1.144 189 T CB -0.416 68.477 68.868 0.042 0.000 0.866 189 T HN 0.549 nan 8.240 nan 0.000 0.434 190 E N 1.039 121.282 120.200 0.073 0.000 2.204 190 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 190 E C 2.365 179.031 176.600 0.111 0.000 0.989 190 E CA 0.811 57.261 56.400 0.084 0.000 0.824 190 E CB -0.102 29.665 29.700 0.112 0.000 0.756 190 E HN 0.695 nan 8.360 nan 0.000 0.477 191 Q N 0.155 120.037 119.800 0.137 0.000 2.016 191 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 191 Q C 1.938 178.075 176.000 0.228 0.000 0.978 191 Q CA 2.142 58.082 55.803 0.228 0.000 0.833 191 Q CB -0.137 28.706 28.738 0.176 0.000 0.895 191 Q HN 0.315 nan 8.270 nan 0.000 0.427 192 T N -1.832 112.809 114.554 0.144 0.000 3.308 192 T HA 0.017 4.367 4.350 -0.000 0.000 0.255 192 T C 1.165 175.918 174.700 0.089 0.000 1.162 192 T CA 0.757 62.932 62.100 0.124 0.000 1.031 192 T CB 0.152 69.073 68.868 0.088 0.000 0.973 192 T HN 0.250 nan 8.240 nan 0.000 0.544 193 K N 0.378 120.817 120.400 0.064 0.000 2.267 193 K HA 0.316 4.636 4.320 -0.000 0.000 0.213 193 K C 2.058 178.622 176.600 -0.059 0.000 1.060 193 K CA -0.118 56.175 56.287 0.009 0.000 0.935 193 K CB -0.131 32.369 32.500 -0.000 0.000 1.096 193 K HN 0.254 nan 8.250 nan 0.000 0.468 194 L N 0.741 121.872 121.223 -0.152 0.000 2.013 194 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 194 L C 0.802 177.370 176.870 -0.503 0.000 1.073 194 L CA 1.374 55.944 54.840 -0.450 0.000 0.753 194 L CB -0.376 41.243 42.059 -0.733 0.000 0.890 194 L HN 0.210 nan 8.230 nan 0.000 0.432 195 Y N -1.816 118.560 120.300 0.126 0.000 2.732 195 Y HA 0.548 5.098 4.550 -0.000 0.000 0.327 195 Y C 1.176 177.164 175.900 0.147 0.000 1.162 195 Y CA -0.754 57.446 58.100 0.167 0.000 1.238 195 Y CB -0.513 38.023 38.460 0.128 0.000 1.443 195 Y HN -0.148 nan 8.280 nan 0.000 0.584 196 G N -0.154 108.861 108.800 0.358 0.000 2.466 196 G HA2 0.297 4.257 3.960 -0.000 0.000 0.204 196 G HA3 0.297 4.257 3.960 -0.000 0.000 0.204 196 G C -0.531 174.474 174.900 0.176 0.000 1.600 196 G CA 0.279 45.513 45.100 0.223 0.000 1.038 196 G HN 0.493 nan 8.290 nan 0.000 0.515 197 S N -2.359 113.421 115.700 0.133 0.000 2.546 197 S HA 0.656 5.126 4.470 -0.000 0.000 0.274 197 S C -0.025 174.625 174.600 0.083 0.000 1.121 197 S CA 0.920 59.182 58.200 0.102 0.000 0.887 197 S CB 1.086 64.332 63.200 0.077 0.000 1.094 197 S HN 2.430 nan 8.310 nan 0.000 0.474 198 G N 3.271 112.112 108.800 0.070 0.000 2.582 198 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.222 198 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.222 198 G C -0.872 174.058 174.900 0.049 0.000 1.311 198 G CA -0.623 44.509 45.100 0.053 0.000 0.915 198 G HN 0.949 nan 8.290 nan 0.000 0.528 199 N N 1.214 119.937 118.700 0.038 0.000 2.454 199 N HA 0.319 5.059 4.740 -0.000 0.000 0.260 199 N C -0.164 175.364 175.510 0.030 0.000 1.218 199 N CA 0.266 53.334 53.050 0.030 0.000 0.904 199 N CB 0.333 38.833 38.487 0.022 0.000 1.065 199 N HN 0.373 nan 8.380 nan 0.000 0.462 200 K N 2.836 123.247 120.400 0.017 0.000 2.292 200 K HA 0.437 4.757 4.320 -0.000 0.000 0.257 200 K C -0.918 175.688 176.600 0.011 0.000 0.940 200 K CA -0.490 55.797 56.287 0.001 0.000 0.811 200 K CB 2.164 34.628 32.500 -0.060 0.000 1.120 200 K HN 0.443 nan 8.250 nan 0.000 0.428 201 L N 4.119 125.355 121.223 0.022 0.000 2.409 201 L HA 0.459 4.799 4.340 -0.000 0.000 0.272 201 L C -1.455 175.448 176.870 0.054 0.000 0.980 201 L CA -1.130 53.731 54.840 0.035 0.000 0.826 201 L CB 1.407 43.476 42.059 0.016 0.000 1.268 201 L HN 0.513 nan 8.230 nan 0.000 0.407 202 I N 3.266 123.892 120.570 0.094 0.000 2.382 202 I HA 0.324 4.494 4.170 -0.000 0.000 0.285 202 I C 0.231 176.427 176.117 0.132 0.000 1.007 202 I CA -0.213 61.143 61.300 0.093 0.000 1.142 202 I CB 1.874 39.951 38.000 0.130 0.000 1.289 202 I HN 0.466 nan 8.210 nan 0.000 0.453 203 T N 3.730 118.301 114.554 0.028 0.000 2.791 203 T HA 0.745 5.095 4.350 -0.000 0.000 0.288 203 T C -0.447 174.189 174.700 -0.107 0.000 0.999 203 T CA -0.705 61.397 62.100 0.002 0.000 0.952 203 T CB 1.006 69.849 68.868 -0.041 0.000 0.938 203 T HN 0.141 nan 8.240 nan 0.000 0.444 204 V N 3.339 123.188 119.914 -0.109 0.000 2.394 204 V HA 0.835 4.955 4.120 -0.000 0.000 0.282 204 V C 0.836 176.872 176.094 -0.097 0.000 1.031 204 V CA -0.386 61.674 62.300 -0.400 0.000 0.881 204 V CB 1.254 32.577 31.823 -0.834 0.000 0.982 204 V HN 1.226 nan 8.190 nan 0.000 0.451 205 G N 2.649 111.339 108.800 -0.184 0.000 2.620 205 G HA2 0.748 4.708 3.960 -0.000 0.000 0.301 205 G HA3 0.748 4.708 3.960 -0.000 0.000 0.301 205 G C -0.767 174.116 174.900 -0.028 0.000 1.347 205 G CA 0.031 45.123 45.100 -0.013 0.000 0.971 205 G HN 0.991 nan 8.290 nan 0.000 0.488 206 S N -0.616 115.127 115.700 0.072 0.000 2.752 206 S HA 0.643 5.112 4.470 -0.000 0.000 0.284 206 S C 1.402 176.040 174.600 0.063 0.000 1.189 206 S CA 0.692 58.920 58.200 0.046 0.000 0.835 206 S CB 1.007 64.235 63.200 0.047 0.000 1.192 206 S HN 1.396 nan 8.310 nan 0.000 0.506 207 S N 1.446 117.177 115.700 0.053 0.000 2.377 207 S HA -0.213 4.257 4.470 -0.000 0.000 0.224 207 S C 1.195 175.828 174.600 0.054 0.000 1.042 207 S CA 2.218 60.445 58.200 0.045 0.000 1.086 207 S CB -1.266 61.959 63.200 0.043 0.000 0.995 207 S HN 0.966 nan 8.310 nan 0.000 0.428 208 N N 0.056 118.805 118.700 0.082 0.000 2.380 208 N HA 0.154 4.894 4.740 -0.000 0.000 0.255 208 N C -0.632 174.962 175.510 0.141 0.000 1.158 208 N CA -0.442 52.658 53.050 0.083 0.000 0.878 208 N CB -0.198 38.335 38.487 0.076 0.000 1.138 208 N HN 0.657 nan 8.380 nan 0.000 0.509 209 Y N 1.022 121.314 120.300 -0.012 0.000 2.597 209 Y HA 0.419 4.969 4.550 -0.000 0.000 0.340 209 Y C -1.758 174.116 175.900 -0.043 0.000 1.097 209 Y CA -0.718 57.372 58.100 -0.017 0.000 1.037 209 Y CB 1.660 40.119 38.460 -0.001 0.000 1.305 209 Y HN 0.282 nan 8.280 nan 0.000 0.463 210 Q N 3.860 123.255 119.800 -0.675 0.000 2.997 210 Q HA 0.302 4.642 4.340 -0.000 0.000 0.205 210 Q C -2.178 173.510 176.000 -0.519 0.000 0.797 210 Q CA -0.897 54.672 55.803 -0.390 0.000 1.218 210 Q CB 0.830 29.458 28.738 -0.182 0.000 1.630 210 Q HN 0.573 nan 8.270 nan 0.000 0.582 211 Q N 1.053 120.577 119.800 -0.461 0.000 2.814 211 Q HA 0.824 5.164 4.340 -0.000 0.000 0.283 211 Q C -0.644 175.192 176.000 -0.273 0.000 1.071 211 Q CA -0.459 55.100 55.803 -0.407 0.000 0.849 211 Q CB 2.162 30.659 28.738 -0.402 0.000 1.437 211 Q HN 0.835 nan 8.270 nan 0.000 0.492 212 S N -0.528 114.865 115.700 -0.512 0.000 2.535 212 S HA 0.782 5.252 4.470 -0.000 0.000 0.272 212 S C -1.436 172.810 174.600 -0.589 0.000 1.149 212 S CA -0.683 57.341 58.200 -0.292 0.000 0.888 212 S CB 0.622 63.717 63.200 -0.175 0.000 1.110 212 S HN 0.318 nan 8.310 nan 0.000 0.463 213 F N 0.711 120.671 119.950 0.018 0.000 2.579 213 F HA 0.836 5.363 4.527 -0.000 0.000 0.324 213 F C -0.288 175.537 175.800 0.040 0.000 1.058 213 F CA -1.045 56.979 58.000 0.040 0.000 0.944 213 F CB 2.195 41.246 39.000 0.085 0.000 1.245 213 F HN 0.526 nan 8.300 nan 0.000 0.477 214 V N 2.592 122.633 119.914 0.213 0.000 2.686 214 V HA 0.454 4.574 4.120 -0.000 0.000 0.306 214 V C -2.244 173.961 176.094 0.185 0.000 1.065 214 V CA -1.741 60.641 62.300 0.136 0.000 0.894 214 V CB 2.267 34.134 31.823 0.072 0.000 1.004 214 V HN 0.569 nan 8.190 nan 0.000 0.424 215 P HA 0.231 nan 4.420 nan 0.000 0.272 215 P C -0.381 177.061 177.300 0.237 0.000 1.223 215 P CA -0.197 62.998 63.100 0.158 0.000 0.784 215 P CB 0.968 32.652 31.700 -0.027 0.000 0.923 216 S N 2.204 118.142 115.700 0.398 0.000 2.139 216 S HA 0.254 4.724 4.470 -0.000 0.000 0.183 216 S C -2.212 172.429 174.600 0.069 0.000 1.473 216 S CA -0.953 57.304 58.200 0.095 0.000 1.263 216 S CB 0.072 63.203 63.200 -0.114 0.000 1.170 216 S HN 0.466 nan 8.310 nan 0.000 0.430 217 P HA 0.461 nan 4.420 nan 0.000 0.271 217 P C 0.182 177.504 177.300 0.037 0.000 1.226 217 P CA 0.448 63.582 63.100 0.056 0.000 0.765 217 P CB 0.972 32.702 31.700 0.050 0.000 0.835 218 G N 1.377 110.197 108.800 0.034 0.000 2.325 218 G HA2 0.441 4.401 3.960 -0.000 0.000 0.297 218 G HA3 0.441 4.401 3.960 -0.000 0.000 0.297 218 G C -1.046 173.870 174.900 0.026 0.000 1.448 218 G CA -0.295 44.821 45.100 0.026 0.000 0.838 218 G HN 0.494 nan 8.290 nan 0.000 0.579 219 A N -0.163 122.671 122.820 0.022 0.000 2.624 219 A HA 0.504 4.824 4.320 -0.000 0.000 0.231 219 A C 0.784 178.378 177.584 0.017 0.000 1.034 219 A CA 1.734 53.783 52.037 0.021 0.000 0.754 219 A CB 0.095 19.104 19.000 0.016 0.000 0.953 219 A HN 1.436 nan 8.150 nan 0.000 0.509 220 R N 1.756 122.268 120.500 0.021 0.000 2.728 220 R HA 0.371 4.711 4.340 -0.000 0.000 0.259 220 R C -3.064 173.246 176.300 0.017 0.000 1.057 220 R CA -1.187 54.923 56.100 0.017 0.000 0.908 220 R CB 1.006 31.320 30.300 0.024 0.000 1.259 220 R HN 0.578 nan 8.270 nan 0.000 0.472 221 P HA -0.089 nan 4.420 nan 0.000 0.272 221 P C -1.283 176.020 177.300 0.004 0.000 1.239 221 P CA -0.052 63.052 63.100 0.007 0.000 0.807 221 P CB 0.419 32.122 31.700 0.005 0.000 0.951 222 Q N 0.541 120.340 119.800 -0.002 0.000 2.571 222 Q HA 0.363 4.703 4.340 -0.000 0.000 0.243 222 Q C -1.396 174.590 176.000 -0.023 0.000 1.055 222 Q CA -0.492 55.303 55.803 -0.013 0.000 0.815 222 Q CB 0.315 29.049 28.738 -0.008 0.000 1.151 222 Q HN 0.124 nan 8.270 nan 0.000 0.519 223 V N 3.549 123.444 119.914 -0.032 0.000 2.607 223 V HA 0.125 4.245 4.120 -0.000 0.000 0.289 223 V C 0.293 176.353 176.094 -0.056 0.000 1.053 223 V CA -0.514 61.767 62.300 -0.032 0.000 0.996 223 V CB 1.216 33.028 31.823 -0.020 0.000 0.995 223 V HN 0.915 nan 8.190 nan 0.000 0.476 224 N N 3.753 122.430 118.700 -0.039 0.000 2.689 224 N HA -0.213 4.527 4.740 -0.000 0.000 0.263 224 N C 1.175 176.645 175.510 -0.065 0.000 0.987 224 N CA 1.306 54.330 53.050 -0.043 0.000 0.782 224 N CB -1.099 37.366 38.487 -0.037 0.000 0.903 224 N HN 1.376 nan 8.380 nan 0.000 0.547 225 G N -2.012 106.759 108.800 -0.049 0.000 2.238 225 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.270 225 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.270 225 G C -0.084 174.775 174.900 -0.068 0.000 0.977 225 G CA 1.019 46.093 45.100 -0.043 0.000 0.639 225 G HN 0.525 nan 8.290 nan 0.000 0.544 226 Q N -0.521 119.193 119.800 -0.144 0.000 2.348 226 Q HA 0.720 5.060 4.340 -0.000 0.000 0.271 226 Q C 0.496 176.433 176.000 -0.105 0.000 1.067 226 Q CA -0.252 55.437 55.803 -0.189 0.000 0.839 226 Q CB 1.779 30.148 28.738 -0.615 0.000 1.354 226 Q HN 0.114 nan 8.270 nan 0.000 0.447 227 S N -0.353 115.340 115.700 -0.013 0.000 2.523 227 S HA 0.218 4.688 4.470 -0.000 0.000 0.217 227 S C 0.669 175.324 174.600 0.092 0.000 0.996 227 S CA 0.097 58.316 58.200 0.032 0.000 0.921 227 S CB 0.606 63.834 63.200 0.046 0.000 0.829 227 S HN 0.699 nan 8.310 nan 0.000 0.495 228 G N 1.548 110.454 108.800 0.177 0.000 2.557 228 G HA2 0.621 4.581 3.960 -0.000 0.000 0.292 228 G HA3 0.621 4.581 3.960 -0.000 0.000 0.292 228 G C -0.489 174.630 174.900 0.365 0.000 1.237 228 G CA -0.539 44.772 45.100 0.352 0.000 0.978 228 G HN 0.117 nan 8.290 nan 0.000 0.498 229 R N -0.774 119.997 120.500 0.451 0.000 2.626 229 R HA 0.361 4.701 4.340 -0.000 0.000 0.274 229 R C -1.424 175.066 176.300 0.317 0.000 1.031 229 R CA -0.634 55.690 56.100 0.373 0.000 0.898 229 R CB 2.160 32.604 30.300 0.240 0.000 1.222 229 R HN 0.432 nan 8.270 nan 0.000 0.455 230 I N 2.432 123.073 120.570 0.117 0.000 2.411 230 I HA 0.215 4.385 4.170 -0.000 0.000 0.284 230 I C -0.690 175.126 176.117 -0.502 0.000 1.012 230 I CA -0.668 60.438 61.300 -0.322 0.000 1.119 230 I CB 1.894 39.521 38.000 -0.622 0.000 1.261 230 I HN 0.244 nan 8.210 nan 0.000 0.448 231 D N 6.648 126.745 120.400 -0.506 0.000 2.233 231 D HA 0.373 5.013 4.640 -0.000 0.000 0.240 231 D C -0.531 175.187 176.300 -0.969 0.000 1.074 231 D CA -0.020 53.663 54.000 -0.529 0.000 0.838 231 D CB 1.408 42.065 40.800 -0.238 0.000 1.124 231 D HN 0.074 nan 8.370 nan 0.000 0.475 232 F N 1.936 121.336 119.950 -0.916 0.000 2.385 232 F HA 0.255 4.782 4.527 -0.000 0.000 0.336 232 F C 1.271 176.383 175.800 -1.148 0.000 1.100 232 F CA -0.200 57.103 58.000 -1.162 0.000 1.116 232 F CB 0.948 38.943 39.000 -1.674 0.000 1.166 232 F HN 0.177 nan 8.300 nan 0.000 0.511 233 H N 1.962 120.536 119.070 -0.827 0.000 2.771 233 H HA 0.395 4.951 4.556 -0.000 0.000 0.367 233 H C -0.907 173.868 175.328 -0.921 0.000 1.172 233 H CA -0.784 54.690 56.048 -0.956 0.000 1.186 233 H CB 2.432 31.219 29.762 -1.626 0.000 1.790 233 H HN 0.789 nan 8.280 nan 0.000 0.556 234 W N 2.286 123.298 121.300 -0.480 0.000 3.363 234 W HA 0.497 5.157 4.660 -0.000 0.000 0.306 234 W C -2.102 174.497 176.519 0.133 0.000 1.253 234 W CA -0.957 56.321 57.345 -0.112 0.000 1.195 234 W CB 1.059 30.560 29.460 0.069 0.000 1.366 234 W HN 0.463 nan 8.180 nan 0.000 0.551 235 L N 1.593 123.061 121.223 0.407 0.000 2.341 235 L HA 0.797 5.137 4.340 -0.000 0.000 0.254 235 L C -1.568 175.481 176.870 0.299 0.000 1.040 235 L CA -1.260 53.653 54.840 0.121 0.000 0.837 235 L CB 1.800 43.650 42.059 -0.348 0.000 1.425 235 L HN 0.528 nan 8.230 nan 0.000 0.414 236 M N 2.091 121.820 119.600 0.215 0.000 2.072 236 M HA 0.456 4.936 4.480 -0.000 0.000 0.331 236 M C -1.075 175.296 176.300 0.118 0.000 1.004 236 M CA -0.377 55.036 55.300 0.189 0.000 0.952 236 M CB 0.889 33.617 32.600 0.212 0.000 1.511 236 M HN 0.591 nan 8.290 nan 0.000 0.422 237 L N 5.706 126.993 121.223 0.106 0.000 2.315 237 L HA 0.285 4.625 4.340 -0.000 0.000 0.283 237 L C -0.075 176.861 176.870 0.110 0.000 1.089 237 L CA -0.231 54.677 54.840 0.113 0.000 0.833 237 L CB 0.202 42.363 42.059 0.170 0.000 1.170 237 L HN 0.712 nan 8.230 nan 0.000 0.442 238 N N 5.810 124.569 118.700 0.097 0.000 2.415 238 N HA 0.189 4.929 4.740 -0.000 0.000 0.248 238 N C -2.368 173.198 175.510 0.093 0.000 1.271 238 N CA -1.218 51.886 53.050 0.090 0.000 0.913 238 N CB 0.355 38.887 38.487 0.074 0.000 1.129 238 N HN 0.334 nan 8.380 nan 0.000 0.444 239 P HA 0.031 nan 4.420 nan 0.000 0.262 239 P C 0.268 177.601 177.300 0.055 0.000 1.182 239 P CA 0.480 63.631 63.100 0.085 0.000 0.761 239 P CB 0.300 32.045 31.700 0.074 0.000 0.795 240 N N -0.399 118.325 118.700 0.039 0.000 2.955 240 N HA -0.183 4.557 4.740 -0.000 0.000 0.230 240 N C 0.225 175.739 175.510 0.006 0.000 0.891 240 N CA 1.234 54.292 53.050 0.012 0.000 1.002 240 N CB -1.219 37.277 38.487 0.014 0.000 1.063 240 N HN 0.512 nan 8.380 nan 0.000 0.601 241 D N 0.633 121.048 120.400 0.025 0.000 2.360 241 D HA 0.281 4.921 4.640 -0.000 0.000 0.242 241 D C -0.305 176.003 176.300 0.014 0.000 1.184 241 D CA 0.775 54.792 54.000 0.028 0.000 0.930 241 D CB 0.765 41.596 40.800 0.051 0.000 1.161 241 D HN 0.066 nan 8.370 nan 0.000 0.447 242 T N 0.997 115.565 114.554 0.022 0.000 2.848 242 T HA 0.387 4.737 4.350 -0.000 0.000 0.285 242 T C -0.413 174.319 174.700 0.053 0.000 0.995 242 T CA -0.661 61.456 62.100 0.028 0.000 0.970 242 T CB 1.565 70.442 68.868 0.015 0.000 0.976 242 T HN 0.099 nan 8.240 nan 0.000 0.441 243 V N 3.447 123.427 119.914 0.111 0.000 2.472 243 V HA 0.576 4.696 4.120 -0.000 0.000 0.290 243 V C 0.161 176.270 176.094 0.025 0.000 1.037 243 V CA -0.510 61.808 62.300 0.029 0.000 0.908 243 V CB 1.751 33.613 31.823 0.066 0.000 0.985 243 V HN 1.030 nan 8.190 nan 0.000 0.454 244 T N 5.187 119.644 114.554 -0.161 0.000 2.812 244 T HA 0.635 4.985 4.350 -0.000 0.000 0.282 244 T C -0.830 173.684 174.700 -0.311 0.000 0.990 244 T CA -0.171 61.871 62.100 -0.096 0.000 0.960 244 T CB 0.794 69.632 68.868 -0.051 0.000 0.948 244 T HN 0.263 nan 8.240 nan 0.000 0.438 245 F N 1.593 121.513 119.950 -0.051 0.000 2.427 245 F HA 0.537 5.064 4.527 -0.000 0.000 0.346 245 F C 0.722 176.473 175.800 -0.081 0.000 1.120 245 F CA -0.765 57.160 58.000 -0.125 0.000 1.033 245 F CB 1.745 40.671 39.000 -0.123 0.000 1.126 245 F HN 0.384 nan 8.300 nan 0.000 0.462 246 S N 5.013 120.730 115.700 0.028 0.000 2.718 246 S HA 0.661 5.130 4.470 -0.000 0.000 0.294 246 S C -0.931 173.647 174.600 -0.035 0.000 1.157 246 S CA -0.622 57.538 58.200 -0.066 0.000 1.121 246 S CB 0.270 63.426 63.200 -0.073 0.000 1.015 246 S HN 0.507 nan 8.310 nan 0.000 0.479 247 F N 0.753 120.602 119.950 -0.168 0.000 2.726 247 F HA 0.752 5.279 4.527 -0.000 0.000 0.324 247 F C -0.100 175.693 175.800 -0.011 0.000 1.140 247 F CA -1.105 56.787 58.000 -0.179 0.000 0.964 247 F CB 1.191 39.932 39.000 -0.431 0.000 1.399 247 F HN 0.345 nan 8.300 nan 0.000 0.491 248 N N -0.183 118.601 118.700 0.140 0.000 2.545 248 N HA 0.487 5.227 4.740 -0.000 0.000 0.283 248 N C -0.241 175.298 175.510 0.048 0.000 1.596 248 N CA 0.185 53.372 53.050 0.228 0.000 0.862 248 N CB 0.833 39.414 38.487 0.157 0.000 1.422 248 N HN 1.547 nan 8.380 nan 0.000 0.489 249 G N -0.449 108.135 108.800 -0.359 0.000 2.331 249 G HA2 0.421 4.381 3.960 -0.000 0.000 0.402 249 G HA3 0.421 4.381 3.960 -0.000 0.000 0.402 249 G C 0.126 174.618 174.900 -0.679 0.000 1.275 249 G CA 0.100 44.793 45.100 -0.679 0.000 1.003 249 G HN 1.113 nan 8.290 nan 0.000 0.500 250 A N -1.608 120.276 122.820 -1.561 0.000 2.822 250 A HA -0.095 4.225 4.320 -0.000 0.000 0.279 250 A C 0.641 177.959 177.584 -0.443 0.000 1.356 250 A CA 2.466 53.802 52.037 -1.168 0.000 0.961 250 A CB -1.680 16.876 19.000 -0.740 0.000 0.977 250 A HN 2.345 nan 8.150 nan 0.000 0.650 251 F N 0.570 120.180 119.950 -0.568 0.000 2.410 251 F HA 0.607 5.134 4.527 -0.000 0.000 0.349 251 F C -0.109 175.384 175.800 -0.512 0.000 1.117 251 F CA -1.959 55.714 58.000 -0.546 0.000 1.104 251 F CB 0.678 39.139 39.000 -0.899 0.000 1.122 251 F HN 0.100 nan 8.300 nan 0.000 0.483 252 I N 6.806 126.801 120.570 -0.958 0.000 2.307 252 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 252 I C 0.491 175.869 176.117 -1.231 0.000 1.054 252 I CA -0.463 60.285 61.300 -0.919 0.000 1.218 252 I CB 0.137 37.664 38.000 -0.788 0.000 1.398 252 I HN 0.707 nan 8.210 nan 0.000 0.475 253 A N 10.287 132.418 122.820 -1.149 0.000 2.386 253 A HA 0.600 4.920 4.320 -0.000 0.000 0.248 253 A C -2.265 175.135 177.584 -0.306 0.000 1.082 253 A CA -0.956 50.529 52.037 -0.921 0.000 0.789 253 A CB -0.082 18.692 19.000 -0.377 0.000 1.025 253 A HN 0.482 nan 8.150 nan 0.000 0.490 254 P HA 0.196 nan 4.420 nan 0.000 0.297 254 P C -0.571 176.771 177.300 0.069 0.000 1.342 254 P CA -0.008 63.101 63.100 0.015 0.000 0.801 254 P CB 1.587 33.324 31.700 0.063 0.000 0.920 255 D N 4.076 124.508 120.400 0.054 0.000 2.194 255 D HA -0.043 4.597 4.640 -0.000 0.000 0.204 255 D C 0.190 176.443 176.300 -0.077 0.000 0.964 255 D CA 1.066 55.093 54.000 0.045 0.000 0.846 255 D CB 0.467 41.320 40.800 0.088 0.000 0.962 255 D HN 0.288 nan 8.370 nan 0.000 0.490 256 R N -0.503 119.949 120.500 -0.079 0.000 2.725 256 R HA 0.714 5.054 4.340 -0.000 0.000 0.277 256 R C -1.037 175.182 176.300 -0.134 0.000 0.987 256 R CA -0.926 55.107 56.100 -0.113 0.000 0.901 256 R CB 2.166 32.443 30.300 -0.038 0.000 1.207 256 R HN 0.015 nan 8.270 nan 0.000 0.463 257 A N 1.079 123.789 122.820 -0.184 0.000 2.242 257 A HA 0.778 5.098 4.320 -0.000 0.000 0.304 257 A C -0.579 176.920 177.584 -0.143 0.000 1.100 257 A CA -0.435 51.468 52.037 -0.222 0.000 0.860 257 A CB 1.088 19.856 19.000 -0.387 0.000 1.168 257 A HN 0.587 nan 8.150 nan 0.000 0.503 258 S N -1.213 114.299 115.700 -0.314 0.000 2.569 258 S HA 0.790 5.260 4.470 -0.000 0.000 0.280 258 S C -1.457 172.803 174.600 -0.566 0.000 1.111 258 S CA -0.238 57.821 58.200 -0.235 0.000 0.887 258 S CB 1.052 64.157 63.200 -0.159 0.000 1.095 258 S HN 0.445 nan 8.310 nan 0.000 0.476 259 F N 1.001 120.925 119.950 -0.043 0.000 2.565 259 F HA 0.527 5.054 4.527 -0.000 0.000 0.313 259 F C -0.402 175.358 175.800 -0.067 0.000 1.091 259 F CA -1.022 56.960 58.000 -0.030 0.000 0.915 259 F CB 1.068 40.062 39.000 -0.011 0.000 1.208 259 F HN 0.285 nan 8.300 nan 0.000 0.453 260 L N 3.191 124.463 121.223 0.082 0.000 2.349 260 L HA 0.522 4.862 4.340 -0.000 0.000 0.275 260 L C 0.470 177.354 176.870 0.024 0.000 1.115 260 L CA -0.697 54.147 54.840 0.005 0.000 0.820 260 L CB 0.670 42.724 42.059 -0.007 0.000 1.135 260 L HN 0.639 nan 8.230 nan 0.000 0.445 264 K N -0.065 120.345 120.400 0.015 0.000 2.552 264 K HA 0.388 4.708 4.320 -0.000 0.000 0.276 264 K C 0.308 176.925 176.600 0.028 0.000 0.960 264 K CA 1.347 57.647 56.287 0.022 0.000 0.961 264 K CB 0.438 32.953 32.500 0.025 0.000 0.902 264 K HN 1.401 nan 8.250 nan 0.000 0.515 265 S N 0.737 116.459 115.700 0.036 0.000 2.727 265 S HA 0.340 4.809 4.470 -0.000 0.000 0.275 265 S C -1.500 173.130 174.600 0.050 0.000 0.995 265 S CA -1.151 57.079 58.200 0.049 0.000 0.893 265 S CB 0.583 63.818 63.200 0.058 0.000 1.135 265 S HN 0.685 nan 8.310 nan 0.000 0.460 266 M N 1.709 121.342 119.600 0.056 0.000 2.518 266 M HA 0.784 5.264 4.480 -0.000 0.000 0.300 266 M C -0.415 175.901 176.300 0.027 0.000 1.175 266 M CA -0.064 55.269 55.300 0.055 0.000 0.890 266 M CB 2.110 34.767 32.600 0.096 0.000 1.710 266 M HN 1.199 nan 8.290 nan 0.000 0.453 267 G N 4.781 113.590 108.800 0.015 0.000 2.461 267 G HA2 0.727 4.687 3.960 -0.000 0.000 0.323 267 G HA3 0.727 4.687 3.960 -0.000 0.000 0.323 267 G C -1.198 173.689 174.900 -0.021 0.000 1.229 267 G CA -0.818 44.269 45.100 -0.020 0.000 0.941 267 G HN 1.000 nan 8.290 nan 0.000 0.477 268 I N -1.654 118.881 120.570 -0.058 0.000 3.145 268 I HA 0.706 4.876 4.170 -0.000 0.000 0.313 268 I C -1.139 174.940 176.117 -0.064 0.000 1.122 268 I CA -1.397 59.878 61.300 -0.041 0.000 0.987 268 I CB 2.467 40.433 38.000 -0.057 0.000 1.236 268 I HN 0.350 nan 8.210 nan 0.000 0.453 269 Q N 1.972 121.749 119.800 -0.038 0.000 2.330 269 Q HA 0.648 4.988 4.340 -0.000 0.000 0.269 269 Q C -1.050 174.926 176.000 -0.040 0.000 1.022 269 Q CA -0.623 55.152 55.803 -0.047 0.000 0.796 269 Q CB 2.303 31.023 28.738 -0.031 0.000 1.271 269 Q HN 0.734 nan 8.270 nan 0.000 0.450 270 S N 0.212 115.876 115.700 -0.060 0.000 2.596 270 S HA 0.528 4.998 4.470 -0.000 0.000 0.270 270 S C -0.625 173.941 174.600 -0.056 0.000 1.155 270 S CA -0.383 57.782 58.200 -0.059 0.000 0.827 270 S CB 1.461 64.607 63.200 -0.091 0.000 1.130 270 S HN 0.594 nan 8.310 nan 0.000 0.467 271 S N 0.631 116.303 115.700 -0.045 0.000 2.819 271 S HA 0.414 4.884 4.470 -0.000 0.000 0.249 271 S C -0.263 174.314 174.600 -0.038 0.000 1.030 271 S CA -0.276 57.901 58.200 -0.038 0.000 1.052 271 S CB 0.288 63.475 63.200 -0.023 0.000 1.017 271 S HN 0.461 nan 8.310 nan 0.000 0.576 272 V N 2.052 121.936 119.914 -0.050 0.000 2.881 272 V HA 0.379 4.499 4.120 -0.000 0.000 0.316 272 V C -0.001 176.063 176.094 -0.050 0.000 1.070 272 V CA -0.887 61.385 62.300 -0.046 0.000 0.976 272 V CB 1.896 33.686 31.823 -0.054 0.000 1.038 272 V HN 0.412 nan 8.190 nan 0.000 0.446 273 Q N 0.803 120.580 119.800 -0.039 0.000 2.421 273 Q HA 0.294 4.634 4.340 -0.000 0.000 0.255 273 Q C -0.644 175.331 176.000 -0.040 0.000 1.013 273 Q CA -0.231 55.550 55.803 -0.036 0.000 0.895 273 Q CB 1.132 29.855 28.738 -0.025 0.000 1.271 273 Q HN 0.527 nan 8.270 nan 0.000 0.460 274 V N 2.130 122.019 119.914 -0.042 0.000 2.649 274 V HA 0.134 4.254 4.120 -0.000 0.000 0.292 274 V C 0.056 176.137 176.094 -0.022 0.000 1.055 274 V CA 0.129 62.403 62.300 -0.043 0.000 1.023 274 V CB 1.368 33.162 31.823 -0.048 0.000 0.992 274 V HN 0.817 nan 8.190 nan 0.000 0.480 275 D N 2.821 123.214 120.400 -0.011 0.000 2.744 275 D HA 0.237 4.877 4.640 -0.000 0.000 0.304 275 D C 0.828 177.134 176.300 0.011 0.000 1.179 275 D CA -0.017 53.983 54.000 0.001 0.000 1.024 275 D CB 1.125 41.929 40.800 0.007 0.000 1.453 275 D HN 0.491 nan 8.370 nan 0.000 0.529 276 N N -1.404 117.304 118.700 0.014 0.000 2.806 276 N HA -0.285 4.455 4.740 -0.000 0.000 0.227 276 N C 0.126 175.646 175.510 0.017 0.000 0.807 276 N CA 2.030 55.088 53.050 0.013 0.000 1.400 276 N CB -1.764 36.729 38.487 0.009 0.000 0.942 276 N HN 0.644 nan 8.380 nan 0.000 0.607 277 c N 0.289 118.902 118.600 0.022 0.000 2.349 277 c HA 0.847 5.417 4.570 -0.000 0.000 0.361 277 c C 0.428 174.539 174.090 0.036 0.000 1.189 277 c CA -1.024 55.320 56.329 0.024 0.000 2.155 277 c CB 1.500 44.024 42.510 0.024 0.000 2.336 277 c HN 0.417 nan 8.230 nan 0.000 0.540 278 E N 0.075 120.291 120.200 0.027 0.000 2.210 278 E HA 0.627 4.977 4.350 -0.000 0.000 0.266 278 E C -0.336 176.264 176.600 0.001 0.000 0.883 278 E CA -0.196 56.221 56.400 0.029 0.000 0.761 278 E CB 1.822 31.532 29.700 0.017 0.000 1.156 278 E HN 1.121 nan 8.360 nan 0.000 0.412 279 G N 2.170 110.963 108.800 -0.012 0.000 2.690 279 G HA2 0.290 4.250 3.960 -0.000 0.000 0.291 279 G HA3 0.290 4.250 3.960 -0.000 0.000 0.291 279 G C -0.518 174.181 174.900 -0.335 0.000 1.403 279 G CA -0.416 44.588 45.100 -0.160 0.000 0.864 279 G HN 0.589 nan 8.290 nan 0.000 0.480 280 D N -0.777 119.376 120.400 -0.411 0.000 2.525 280 D HA 0.081 4.721 4.640 -0.000 0.000 0.231 280 D C -0.167 175.846 176.300 -0.479 0.000 1.216 280 D CA 0.140 53.898 54.000 -0.404 0.000 0.813 280 D CB 1.350 42.052 40.800 -0.164 0.000 1.108 280 D HN 0.295 nan 8.370 nan 0.000 0.524 281 c N 2.321 120.624 118.600 -0.495 0.000 2.301 281 c HA 0.467 5.037 4.570 -0.000 0.000 0.313 281 c C -0.265 173.655 174.090 -0.283 0.000 1.121 281 c CA -0.505 55.656 56.329 -0.280 0.000 1.507 281 c CB -1.809 40.638 42.510 -0.105 0.000 1.975 281 c HN 0.060 nan 8.230 nan 0.000 0.425 282 Y N 4.845 125.173 120.300 0.046 0.000 2.458 282 Y HA 0.670 5.220 4.550 -0.000 0.000 0.322 282 Y C 0.948 176.906 175.900 0.097 0.000 1.259 282 Y CA -0.158 57.954 58.100 0.020 0.000 1.302 282 Y CB 1.097 39.551 38.460 -0.010 0.000 1.314 282 Y HN 0.746 nan 8.280 nan 0.000 0.509 283 H N -2.791 116.389 119.070 0.183 0.000 2.950 283 H HA 0.122 4.678 4.556 -0.000 0.000 0.307 283 H C 0.020 175.384 175.328 0.060 0.000 1.403 283 H CA -0.174 55.926 56.048 0.086 0.000 1.145 283 H CB 1.212 31.005 29.762 0.051 0.000 1.844 283 H HN 0.594 nan 8.280 nan 0.000 0.515 284 S N 0.292 116.124 115.700 0.220 0.000 2.399 284 S HA -0.146 4.324 4.470 -0.000 0.000 0.235 284 S C 1.394 175.983 174.600 -0.019 0.000 1.063 284 S CA 2.075 60.335 58.200 0.099 0.000 1.070 284 S CB -0.888 62.395 63.200 0.139 0.000 0.904 284 S HN 0.750 nan 8.310 nan 0.000 0.456 285 G N -0.386 108.377 108.800 -0.062 0.000 4.804 285 G HA2 0.562 4.522 3.960 -0.000 0.000 0.310 285 G HA3 0.562 4.522 3.960 -0.000 0.000 0.310 285 G C 0.187 174.878 174.900 -0.350 0.000 1.389 285 G CA 0.182 45.218 45.100 -0.107 0.000 1.106 285 G HN 0.899 nan 8.290 nan 0.000 0.595 286 G N -0.124 108.386 108.800 -0.484 0.000 2.318 286 G HA2 0.303 4.263 3.960 -0.000 0.000 0.367 286 G HA3 0.303 4.263 3.960 -0.000 0.000 0.367 286 G C -0.668 174.060 174.900 -0.287 0.000 1.260 286 G CA -0.299 44.614 45.100 -0.313 0.000 1.055 286 G HN 0.766 nan 8.290 nan 0.000 0.484 287 T N 0.460 114.969 114.554 -0.074 0.000 2.886 287 T HA 0.626 4.976 4.350 -0.000 0.000 0.292 287 T C 0.032 174.756 174.700 0.041 0.000 1.012 287 T CA -0.398 61.709 62.100 0.011 0.000 0.982 287 T CB 1.708 70.599 68.868 0.038 0.000 1.018 287 T HN 0.643 nan 8.240 nan 0.000 0.451 288 I N 3.377 123.986 120.570 0.065 0.000 2.269 288 I HA 0.306 4.475 4.170 -0.000 0.000 0.293 288 I C -0.209 175.911 176.117 0.005 0.000 1.106 288 I CA -0.352 60.992 61.300 0.073 0.000 1.248 288 I CB 0.130 38.192 38.000 0.103 0.000 1.444 288 I HN 0.473 nan 8.210 nan 0.000 0.497 289 I N 5.757 126.330 120.570 0.004 0.000 2.291 289 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 289 I C 0.307 176.420 176.117 -0.008 0.000 1.064 289 I CA 0.283 61.574 61.300 -0.016 0.000 1.269 289 I CB 0.823 38.816 38.000 -0.010 0.000 1.418 289 I HN 0.550 nan 8.210 nan 0.000 0.485 290 S N 5.050 120.740 115.700 -0.018 0.000 2.565 290 S HA 0.339 4.809 4.470 -0.000 0.000 0.274 290 S C -0.399 174.182 174.600 -0.032 0.000 1.144 290 S CA -0.767 57.422 58.200 -0.018 0.000 0.849 290 S CB 1.496 64.692 63.200 -0.007 0.000 1.103 290 S HN 0.539 nan 8.310 nan 0.000 0.455 291 N N 1.642 120.321 118.700 -0.036 0.000 2.203 291 N HA 0.306 5.046 4.740 -0.000 0.000 0.207 291 N C -0.053 175.415 175.510 -0.071 0.000 1.130 291 N CA 0.039 53.060 53.050 -0.049 0.000 0.861 291 N CB -0.011 38.452 38.487 -0.041 0.000 1.005 291 N HN 0.549 nan 8.380 nan 0.000 0.507 292 L N 1.721 122.903 121.223 -0.069 0.000 2.464 292 L HA 0.203 4.543 4.340 -0.000 0.000 0.264 292 L C -0.697 176.063 176.870 -0.183 0.000 1.199 292 L CA -1.149 53.629 54.840 -0.103 0.000 0.818 292 L CB 0.298 42.323 42.059 -0.055 0.000 1.102 292 L HN -0.110 nan 8.230 nan 0.000 0.473 293 P HA -0.032 nan 4.420 nan 0.000 0.224 293 P C -0.087 176.787 177.300 -0.711 0.000 1.157 293 P CA 1.105 63.811 63.100 -0.656 0.000 0.799 293 P CB 0.286 31.356 31.700 -1.050 0.000 0.809 294 F N 0.268 120.204 119.950 -0.023 0.000 2.561 294 F HA 0.492 5.019 4.527 -0.000 0.000 0.321 294 F C 0.410 176.188 175.800 -0.038 0.000 1.065 294 F CA -1.183 56.794 58.000 -0.038 0.000 0.934 294 F CB 1.828 40.791 39.000 -0.061 0.000 1.215 294 F HN -0.237 nan 8.300 nan 0.000 0.471 295 Q N 0.157 120.053 119.800 0.159 0.000 2.423 295 Q HA 0.374 4.714 4.340 -0.000 0.000 0.278 295 Q C -1.443 174.553 176.000 -0.006 0.000 1.097 295 Q CA -0.891 54.964 55.803 0.087 0.000 0.809 295 Q CB 2.217 31.022 28.738 0.111 0.000 1.391 295 Q HN 0.711 nan 8.270 nan 0.000 0.428 296 N N 1.498 120.199 118.700 0.002 0.000 2.238 296 N HA 0.239 4.979 4.740 -0.000 0.000 0.235 296 N C -0.008 175.597 175.510 0.160 0.000 1.209 296 N CA 0.109 53.124 53.050 -0.058 0.000 0.879 296 N CB 0.445 38.882 38.487 -0.083 0.000 1.136 296 N HN 0.745 nan 8.380 nan 0.000 0.517 297 I N 0.095 120.768 120.570 0.171 0.000 2.272 297 I HA -0.004 4.166 4.170 -0.000 0.000 0.235 297 I C 0.392 176.511 176.117 0.002 0.000 1.071 297 I CA 0.652 61.998 61.300 0.077 0.000 1.374 297 I CB 0.008 38.020 38.000 0.020 0.000 1.121 297 I HN 0.108 nan 8.210 nan 0.000 0.420 298 N N -0.362 118.284 118.700 -0.090 0.000 2.371 298 N HA 0.092 4.832 4.740 -0.000 0.000 0.291 298 N C 0.346 175.607 175.510 -0.415 0.000 1.053 298 N CA -0.184 52.680 53.050 -0.311 0.000 0.870 298 N CB 1.578 39.715 38.487 -0.582 0.000 1.503 298 N HN 0.047 nan 8.380 nan 0.000 0.485 299 S N 2.852 118.039 115.700 -0.856 0.000 2.515 299 S HA 0.031 4.501 4.470 -0.000 0.000 0.231 299 S C 0.970 175.355 174.600 -0.358 0.000 0.987 299 S CA 0.607 58.215 58.200 -0.987 0.000 0.936 299 S CB -0.022 62.462 63.200 -1.194 0.000 0.766 299 S HN 0.619 nan 8.310 nan 0.000 0.528 300 R N 1.042 121.396 120.500 -0.243 0.000 2.507 300 R HA 0.467 4.807 4.340 -0.000 0.000 0.298 300 R C 0.431 176.712 176.300 -0.031 0.000 0.999 300 R CA 0.118 56.154 56.100 -0.108 0.000 1.082 300 R CB 0.368 30.619 30.300 -0.082 0.000 1.246 300 R HN 0.441 nan 8.270 nan 0.000 0.553 301 A N 1.139 123.942 122.820 -0.030 0.000 2.466 301 A HA 0.328 4.648 4.320 -0.000 0.000 0.238 301 A C 0.472 178.094 177.584 0.065 0.000 1.074 301 A CA -0.157 51.918 52.037 0.064 0.000 0.774 301 A CB 0.354 19.390 19.000 0.059 0.000 1.015 301 A HN 0.138 nan 8.150 nan 0.000 0.498 302 V N -0.977 118.994 119.914 0.095 0.000 3.130 302 V HA 1.002 5.122 4.120 -0.000 0.000 0.310 302 V C 0.523 176.659 176.094 0.069 0.000 1.158 302 V CA 0.127 62.473 62.300 0.076 0.000 1.029 302 V CB 0.904 32.776 31.823 0.082 0.000 1.057 302 V HN 2.776 nan 8.190 nan 0.000 0.436 303 G N 1.888 110.719 108.800 0.052 0.000 2.443 303 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.209 303 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.209 303 G C -0.809 174.091 174.900 -0.001 0.000 1.176 303 G CA -0.107 45.009 45.100 0.026 0.000 1.074 303 G HN 1.060 nan 8.290 nan 0.000 0.577 304 K N 0.697 121.076 120.400 -0.034 0.000 2.300 304 K HA 0.678 4.998 4.320 -0.000 0.000 0.264 304 K C -0.158 176.418 176.600 -0.040 0.000 1.083 304 K CA -0.094 56.175 56.287 -0.029 0.000 0.958 304 K CB 0.598 33.077 32.500 -0.035 0.000 1.318 304 K HN 0.748 nan 8.250 nan 0.000 0.448 305 c N 2.564 121.155 118.600 -0.015 0.000 2.803 305 c HA 0.685 5.255 4.570 -0.000 0.000 0.389 305 c C -2.121 171.970 174.090 0.002 0.000 1.433 305 c CA -1.522 54.804 56.329 -0.005 0.000 1.714 305 c CB 1.318 43.843 42.510 0.025 0.000 2.106 305 c HN 0.571 nan 8.230 nan 0.000 0.480 306 P HA 0.545 nan 4.420 nan 0.000 0.290 306 P C -1.204 176.146 177.300 0.084 0.000 1.283 306 P CA -0.580 62.522 63.100 0.004 0.000 0.869 306 P CB 0.509 32.203 31.700 -0.010 0.000 1.100 307 R N 0.864 121.440 120.500 0.128 0.000 2.570 307 R HA 0.131 4.471 4.340 -0.000 0.000 0.277 307 R C -0.326 176.120 176.300 0.242 0.000 1.039 307 R CA 0.071 56.297 56.100 0.211 0.000 1.065 307 R CB -0.615 29.851 30.300 0.277 0.000 0.964 307 R HN 0.474 nan 8.270 nan 0.000 0.428 308 Y N 3.563 123.917 120.300 0.089 0.000 2.335 308 Y HA 0.380 4.930 4.550 -0.000 0.000 0.331 308 Y C 0.079 175.995 175.900 0.027 0.000 1.094 308 Y CA -0.417 57.714 58.100 0.052 0.000 1.253 308 Y CB 0.556 39.025 38.460 0.015 0.000 1.203 308 Y HN 0.400 nan 8.280 nan 0.000 0.508 309 V N 3.170 122.609 119.914 -0.792 0.000 3.145 309 V HA 0.567 4.687 4.120 -0.000 0.000 0.311 309 V C 0.288 175.912 176.094 -0.784 0.000 1.238 309 V CA -0.934 61.006 62.300 -0.599 0.000 1.066 309 V CB 2.098 33.659 31.823 -0.436 0.000 1.144 309 V HN 0.786 nan 8.190 nan 0.000 0.465 310 K N -0.980 119.187 120.400 -0.388 0.000 2.078 310 K HA 0.168 4.488 4.320 -0.000 0.000 0.203 310 K C 0.507 176.986 176.600 -0.201 0.000 1.043 310 K CA 0.434 56.577 56.287 -0.239 0.000 0.960 310 K CB -0.136 32.295 32.500 -0.115 0.000 0.761 310 K HN 0.766 nan 8.250 nan 0.000 0.448 311 Q N 1.340 121.027 119.800 -0.189 0.000 2.379 311 Q HA -0.115 4.225 4.340 -0.000 0.000 0.320 311 Q C 0.540 176.469 176.000 -0.120 0.000 1.153 311 Q CA 0.881 56.601 55.803 -0.138 0.000 0.993 311 Q CB 0.336 28.987 28.738 -0.145 0.000 1.265 311 Q HN 0.197 nan 8.270 nan 0.000 0.423 312 E N -0.242 119.915 120.200 -0.072 0.000 2.307 312 E HA 0.093 4.443 4.350 -0.000 0.000 0.195 312 E C -0.186 176.396 176.600 -0.031 0.000 0.975 312 E CA 0.337 56.709 56.400 -0.046 0.000 0.878 312 E CB 0.659 30.344 29.700 -0.026 0.000 0.845 312 E HN 0.381 nan 8.360 nan 0.000 0.488 313 S N 0.245 115.925 115.700 -0.034 0.000 2.562 313 S HA 0.426 4.896 4.470 -0.000 0.000 0.274 313 S C -1.712 172.876 174.600 -0.020 0.000 1.160 313 S CA -0.686 57.505 58.200 -0.015 0.000 0.933 313 S CB 0.692 63.888 63.200 -0.008 0.000 1.100 313 S HN 0.071 nan 8.310 nan 0.000 0.468 314 L N 5.151 126.374 121.223 -0.000 0.000 2.442 314 L HA 0.491 4.830 4.340 -0.000 0.000 0.261 314 L C -0.450 176.437 176.870 0.028 0.000 1.000 314 L CA -0.480 54.361 54.840 0.001 0.000 0.882 314 L CB 1.558 43.614 42.059 -0.005 0.000 1.207 314 L HN 0.545 nan 8.230 nan 0.000 0.443 315 M N 4.041 123.650 119.600 0.014 0.000 2.162 315 M HA 0.247 4.726 4.480 -0.000 0.000 0.356 315 M C -0.445 175.867 176.300 0.019 0.000 1.303 315 M CA -0.514 54.796 55.300 0.017 0.000 1.116 315 M CB 1.512 34.117 32.600 0.007 0.000 1.632 315 M HN 0.301 nan 8.290 nan 0.000 0.469 316 L N 4.018 125.255 121.223 0.024 0.000 2.255 316 L HA 0.525 4.865 4.340 -0.000 0.000 0.289 316 L C 0.187 177.065 176.870 0.013 0.000 1.046 316 L CA -0.117 54.736 54.840 0.022 0.000 0.816 316 L CB 0.697 42.772 42.059 0.027 0.000 1.197 316 L HN 0.824 nan 8.230 nan 0.000 0.427 317 A N 3.277 126.103 122.820 0.010 0.000 2.531 317 A HA 0.394 4.714 4.320 -0.000 0.000 0.236 317 A C 0.874 178.463 177.584 0.009 0.000 1.062 317 A CA 0.627 52.667 52.037 0.006 0.000 0.760 317 A CB -0.184 18.818 19.000 0.003 0.000 0.995 317 A HN 0.915 nan 8.150 nan 0.000 0.501 318 T N -0.532 114.029 114.554 0.010 0.000 3.393 318 T HA 0.568 4.917 4.350 -0.000 0.000 0.298 318 T C 0.228 174.944 174.700 0.025 0.000 1.004 318 T CA 0.274 62.383 62.100 0.015 0.000 0.956 318 T CB -0.199 68.677 68.868 0.014 0.000 1.182 318 T HN 1.714 nan 8.240 nan 0.000 0.497 319 G N 1.692 110.507 108.800 0.024 0.000 2.646 319 G HA2 0.559 4.519 3.960 -0.000 0.000 0.291 319 G HA3 0.559 4.519 3.960 -0.000 0.000 0.291 319 G C -0.387 174.531 174.900 0.030 0.000 1.445 319 G CA -1.130 43.998 45.100 0.045 0.000 0.814 319 G HN 0.562 nan 8.290 nan 0.000 0.495 320 M N -0.057 119.575 119.600 0.052 0.000 2.061 320 M HA 0.419 4.898 4.480 -0.000 0.000 0.266 320 M C 0.566 176.852 176.300 -0.023 0.000 1.284 320 M CA -0.023 55.276 55.300 -0.001 0.000 1.112 320 M CB 0.350 32.937 32.600 -0.022 0.000 1.365 320 M HN 0.424 nan 8.290 nan 0.000 0.453 321 K N 1.267 121.634 120.400 -0.054 0.000 2.295 321 K HA 0.078 4.398 4.320 -0.000 0.000 0.270 321 K C -0.857 175.722 176.600 -0.034 0.000 1.011 321 K CA -0.255 56.008 56.287 -0.040 0.000 0.953 321 K CB 0.502 32.978 32.500 -0.040 0.000 0.956 321 K HN 0.769 nan 8.250 nan 0.000 0.477 322 N N 2.554 121.244 118.700 -0.016 0.000 2.434 322 N HA 0.179 4.919 4.740 -0.000 0.000 0.272 322 N C -1.688 173.838 175.510 0.027 0.000 1.040 322 N CA -0.561 52.487 53.050 -0.003 0.000 0.956 322 N CB 1.177 39.650 38.487 -0.024 0.000 1.108 322 N HN 0.239 nan 8.380 nan 0.000 0.481 323 V N 5.094 125.053 119.914 0.075 0.000 2.327 323 V HA 0.398 4.518 4.120 -0.000 0.000 0.272 323 V C -2.050 174.081 176.094 0.061 0.000 1.019 323 V CA -1.418 60.931 62.300 0.081 0.000 0.814 323 V CB 0.598 32.506 31.823 0.142 0.000 1.040 323 V HN 0.715 nan 8.190 nan 0.000 0.440 324 P HA 0.210 nan 4.420 nan 0.000 0.272 324 P C 0.293 177.600 177.300 0.013 0.000 1.223 324 P CA -0.151 62.958 63.100 0.015 0.000 0.784 324 P CB 0.829 32.532 31.700 0.006 0.000 0.923 325 E N 0.000 120.203 120.200 0.005 0.000 2.725 325 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 325 E CA 0.000 56.400 56.400 0.000 0.000 0.976 325 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440