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 3fcu_1_D DATA FIRST_RESID 1 DATA SEQUENCE GPNIcTTRGV SScQQcLAVS PMcAWcSDEA LPLGSPRcDL KENLLKDNcA DATA SEQUENCE PESIEFPVSE ARVLEDRPLS DKXXXXXXQV TQVSPQRIAL RLRPDDSKNF DATA SEQUENCE SIQVRQVEDY PVDIYYLMDL SYSMKDDLWS IQNLGTKLAT QMRKLTSNLR DATA SEQUENCE IGFGAFVDKP VSPYMYISPP EALENPcYDM KTTcLPMFGY KHVLTLTDQV DATA SEQUENCE TRFNEEVKKQ SVSRNRDAPE GGFDAIMQAT VcDEKIGWRN DASHLLVFTT DATA SEQUENCE DAKTHIALDG RLAGIVQPND GQcHVGSDNH YSASTTMDYP SLGLMTEKLS DATA SEQUENCE QKNINLIFAV TENVVNLYQN YSELIPGTTV GVLSMDSSNV LQLIVDAYGK DATA SEQUENCE IRSKVELEVR DLPEELSLSF NATcLNNEVI PGLKScMGLK IGDTVSFSIE DATA SEQUENCE AKVRGcPQEK EKSFTIKPVG FKDSLIVQVT FDcDcAcQAQ AEPNSHRcNN DATA SEQUENCE GNGTFEcGVc R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 P HA 0.403 nan 4.420 nan 0.000 0.276 2 P C -1.133 176.165 177.300 -0.003 0.000 1.243 2 P CA 0.156 63.253 63.100 -0.006 0.000 0.768 2 P CB 1.311 33.009 31.700 -0.004 0.000 0.856 3 N N 1.572 120.271 118.700 -0.001 0.000 2.577 3 N HA 0.263 5.003 4.740 -0.000 0.000 0.285 3 N C 0.649 176.165 175.510 0.011 0.000 1.309 3 N CA -1.037 52.015 53.050 0.004 0.000 0.798 3 N CB 0.621 39.109 38.487 0.002 0.000 1.463 3 N HN 0.205 nan 8.380 nan 0.000 0.518 4 I N -0.274 120.306 120.570 0.018 0.000 2.567 4 I HA -0.208 3.962 4.170 -0.000 0.000 0.257 4 I C 0.809 176.946 176.117 0.032 0.000 1.184 4 I CA 0.973 62.287 61.300 0.024 0.000 1.451 4 I CB -0.067 37.949 38.000 0.027 0.000 1.089 4 I HN 0.666 nan 8.210 nan 0.000 0.441 5 c N 0.114 118.735 118.600 0.036 0.000 2.466 5 c HA -0.103 4.467 4.570 -0.000 0.000 0.278 5 c C 2.854 176.970 174.090 0.043 0.000 1.288 5 c CA 1.328 57.688 56.329 0.050 0.000 1.722 5 c CB -1.508 41.033 42.510 0.052 0.000 2.017 5 c HN 0.639 nan 8.230 nan 0.000 0.488 6 T N -0.825 113.742 114.554 0.021 0.000 3.055 6 T HA -0.090 4.260 4.350 -0.000 0.000 0.265 6 T C 1.328 176.037 174.700 0.015 0.000 1.111 6 T CA 1.767 63.873 62.100 0.010 0.000 1.118 6 T CB -0.693 68.171 68.868 -0.007 0.000 0.909 6 T HN 0.633 nan 8.240 nan 0.000 0.501 7 T N -0.879 113.686 114.554 0.018 0.000 3.163 7 T HA 0.313 4.663 4.350 -0.000 0.000 0.252 7 T C 1.557 176.269 174.700 0.021 0.000 1.056 7 T CA -0.663 61.447 62.100 0.016 0.000 0.947 7 T CB -0.026 68.849 68.868 0.012 0.000 1.016 7 T HN 0.128 nan 8.240 nan 0.000 0.554 8 R N 0.963 121.482 120.500 0.031 0.000 2.265 8 R HA 0.344 4.684 4.340 -0.000 0.000 0.194 8 R C 1.843 178.164 176.300 0.036 0.000 0.931 8 R CA 0.406 56.526 56.100 0.033 0.000 1.032 8 R CB -0.923 29.401 30.300 0.041 0.000 0.980 8 R HN 0.561 nan 8.270 nan 0.000 0.497 9 G N 2.167 110.991 108.800 0.040 0.000 2.305 9 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.287 9 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.287 9 G C 0.409 175.346 174.900 0.061 0.000 1.036 9 G CA 0.536 45.662 45.100 0.044 0.000 0.887 9 G HN 0.278 nan 8.290 nan 0.000 0.505 10 V N -2.456 117.511 119.914 0.088 0.000 2.843 10 V HA 0.674 4.794 4.120 -0.000 0.000 0.305 10 V C 1.217 177.394 176.094 0.139 0.000 1.065 10 V CA 0.782 63.143 62.300 0.101 0.000 1.116 10 V CB 1.406 33.303 31.823 0.123 0.000 0.968 10 V HN 0.310 nan 8.190 nan 0.000 0.487 11 S N 1.805 117.555 115.700 0.082 0.000 2.468 11 S HA 0.139 4.609 4.470 -0.000 0.000 0.226 11 S C 0.887 175.518 174.600 0.052 0.000 1.051 11 S CA 0.503 58.751 58.200 0.079 0.000 0.943 11 S CB -0.002 63.212 63.200 0.023 0.000 0.810 11 S HN 1.168 nan 8.310 nan 0.000 0.509 12 S N -0.589 115.033 115.700 -0.131 0.000 2.671 12 S HA 0.394 4.864 4.470 -0.000 0.000 0.299 12 S C 0.802 174.813 174.600 -0.983 0.000 1.116 12 S CA -0.591 57.337 58.200 -0.453 0.000 0.912 12 S CB 0.950 63.970 63.200 -0.300 0.000 1.130 12 S HN 0.230 nan 8.310 nan 0.000 0.501 13 c N 0.257 118.001 118.600 -1.426 0.000 2.422 13 c HA -0.051 4.519 4.570 -0.000 0.000 0.279 13 c C 2.674 176.431 174.090 -0.555 0.000 1.305 13 c CA 1.678 57.145 56.329 -1.436 0.000 1.757 13 c CB -1.593 40.170 42.510 -1.246 0.000 1.962 13 c HN 1.033 nan 8.230 nan 0.000 0.499 14 Q N -0.294 119.270 119.800 -0.393 0.000 2.079 14 Q HA -0.204 4.136 4.340 -0.000 0.000 0.200 14 Q C 2.325 178.242 176.000 -0.139 0.000 0.974 14 Q CA 1.662 57.341 55.803 -0.207 0.000 0.840 14 Q CB -0.169 28.470 28.738 -0.165 0.000 0.898 14 Q HN 0.736 nan 8.270 nan 0.000 0.430 15 Q N -0.617 119.098 119.800 -0.142 0.000 2.167 15 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 15 Q C 2.390 178.381 176.000 -0.015 0.000 0.970 15 Q CA 1.149 56.913 55.803 -0.066 0.000 0.855 15 Q CB -0.224 28.484 28.738 -0.051 0.000 0.911 15 Q HN 0.491 nan 8.270 nan 0.000 0.438 16 c N 0.578 119.174 118.600 -0.006 0.000 2.429 16 c HA -0.103 4.467 4.570 -0.000 0.000 0.277 16 c C 2.387 176.535 174.090 0.096 0.000 1.262 16 c CA 0.654 57.054 56.329 0.118 0.000 1.733 16 c CB -0.905 41.788 42.510 0.306 0.000 2.010 16 c HN 0.481 nan 8.230 nan 0.000 0.483 17 L N 1.012 122.262 121.223 0.047 0.000 2.217 17 L HA 0.005 4.345 4.340 -0.000 0.000 0.211 17 L C 2.886 179.772 176.870 0.026 0.000 1.107 17 L CA 1.292 56.160 54.840 0.047 0.000 0.783 17 L CB -0.664 41.402 42.059 0.011 0.000 0.919 17 L HN 0.425 nan 8.230 nan 0.000 0.442 18 A N -0.453 122.370 122.820 0.005 0.000 2.119 18 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 18 A C 2.290 179.882 177.584 0.013 0.000 1.153 18 A CA 0.765 52.800 52.037 -0.002 0.000 0.692 18 A CB -0.395 18.593 19.000 -0.020 0.000 0.799 18 A HN 0.169 nan 8.150 nan 0.000 0.458 19 V N -0.812 119.120 119.914 0.031 0.000 2.244 19 V HA -0.031 4.089 4.120 -0.000 0.000 0.244 19 V C 1.269 177.386 176.094 0.039 0.000 1.042 19 V CA 1.932 64.254 62.300 0.037 0.000 1.006 19 V CB -0.342 31.514 31.823 0.055 0.000 0.641 19 V HN 0.587 nan 8.190 nan 0.000 0.446 20 S N -2.518 113.215 115.700 0.055 0.000 2.543 20 S HA 0.396 4.866 4.470 -0.000 0.000 0.274 20 S C -2.602 172.046 174.600 0.079 0.000 1.149 20 S CA -0.731 57.504 58.200 0.058 0.000 0.866 20 S CB 1.866 65.102 63.200 0.060 0.000 1.111 20 S HN 0.033 nan 8.310 nan 0.000 0.457 21 P HA -0.051 nan 4.420 nan 0.000 0.223 21 P C 1.198 178.591 177.300 0.155 0.000 1.144 21 P CA 1.048 64.190 63.100 0.071 0.000 0.783 21 P CB -0.140 31.589 31.700 0.048 0.000 0.771 22 M N -3.859 115.849 119.600 0.181 0.000 2.428 22 M HA 0.173 4.653 4.480 -0.000 0.000 0.239 22 M C -0.185 176.277 176.300 0.270 0.000 1.121 22 M CA 0.368 55.817 55.300 0.249 0.000 1.019 22 M CB -0.466 32.213 32.600 0.133 0.000 1.485 22 M HN -0.271 nan 8.290 nan 0.000 0.484 23 c N 2.857 121.611 118.600 0.256 0.000 2.463 23 c HA 0.848 5.418 4.570 -0.000 0.000 0.380 23 c C 0.863 175.161 174.090 0.347 0.000 1.264 23 c CA -0.600 55.858 56.329 0.214 0.000 2.161 23 c CB 0.561 43.171 42.510 0.167 0.000 2.515 23 c HN 0.620 nan 8.230 nan 0.000 0.565 24 A N 2.944 125.899 122.820 0.226 0.000 2.479 24 A HA 0.879 5.199 4.320 -0.000 0.000 0.296 24 A C -1.365 176.376 177.584 0.260 0.000 1.121 24 A CA -0.440 51.773 52.037 0.293 0.000 0.743 24 A CB 1.299 20.318 19.000 0.031 0.000 1.323 24 A HN 0.959 nan 8.150 nan 0.000 0.415 25 W N 0.808 122.154 121.300 0.076 0.000 2.736 25 W HA 0.530 5.190 4.660 -0.000 0.000 0.335 25 W C -1.459 175.071 176.519 0.018 0.000 1.059 25 W CA -0.747 56.617 57.345 0.032 0.000 1.226 25 W CB 1.848 31.324 29.460 0.028 0.000 1.416 25 W HN 0.846 nan 8.180 nan 0.000 0.505 26 c N 4.556 122.830 118.600 -0.543 0.000 2.271 26 c HA 0.452 5.022 4.570 -0.000 0.000 0.323 26 c C 0.933 174.840 174.090 -0.304 0.000 1.245 26 c CA -0.168 55.972 56.329 -0.315 0.000 1.548 26 c CB 0.222 42.550 42.510 -0.304 0.000 2.214 26 c HN 0.618 nan 8.230 nan 0.000 0.477 27 S N 2.628 118.344 115.700 0.027 0.000 2.575 27 S HA 0.024 4.494 4.470 -0.000 0.000 0.215 27 S C 0.255 174.890 174.600 0.058 0.000 0.966 27 S CA 0.037 58.315 58.200 0.130 0.000 0.911 27 S CB -0.379 62.940 63.200 0.199 0.000 0.780 27 S HN 0.942 nan 8.310 nan 0.000 0.514 28 D N 2.365 122.770 120.400 0.010 0.000 2.450 28 D HA 0.024 4.664 4.640 -0.000 0.000 0.247 28 D C 0.817 177.133 176.300 0.027 0.000 1.162 28 D CA 0.343 54.355 54.000 0.020 0.000 0.879 28 D CB 0.642 41.439 40.800 -0.006 0.000 1.163 28 D HN 0.227 nan 8.370 nan 0.000 0.472 29 E N 2.301 122.542 120.200 0.068 0.000 2.358 29 E HA -0.040 4.310 4.350 -0.000 0.000 0.195 29 E C 1.346 177.974 176.600 0.047 0.000 1.010 29 E CA 0.524 56.979 56.400 0.092 0.000 0.856 29 E CB 0.143 29.926 29.700 0.139 0.000 0.795 29 E HN 0.530 nan 8.360 nan 0.000 0.504 30 A N 0.867 123.703 122.820 0.025 0.000 2.238 30 A HA 0.057 4.377 4.320 -0.000 0.000 0.208 30 A C 0.833 178.413 177.584 -0.006 0.000 1.177 30 A CA -0.148 51.895 52.037 0.010 0.000 0.804 30 A CB -0.120 18.884 19.000 0.007 0.000 0.823 30 A HN 0.140 nan 8.150 nan 0.000 0.482 31 L N 1.985 123.198 121.223 -0.018 0.000 2.416 31 L HA 0.317 4.657 4.340 -0.000 0.000 0.272 31 L C -1.804 175.047 176.870 -0.033 0.000 1.161 31 L CA -1.498 53.318 54.840 -0.040 0.000 0.845 31 L CB 0.330 42.343 42.059 -0.076 0.000 1.119 31 L HN 0.122 nan 8.230 nan 0.000 0.464 32 P HA 0.099 nan 4.420 nan 0.000 0.274 32 P C 0.751 178.031 177.300 -0.033 0.000 1.256 32 P CA -0.356 62.729 63.100 -0.026 0.000 0.795 32 P CB 0.811 32.496 31.700 -0.025 0.000 1.038 33 L N -0.062 121.148 121.223 -0.022 0.000 2.156 33 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 33 L C 2.665 179.517 176.870 -0.029 0.000 1.095 33 L CA 1.718 56.545 54.840 -0.022 0.000 0.770 33 L CB -1.146 40.908 42.059 -0.008 0.000 0.914 33 L HN 0.557 nan 8.230 nan 0.000 0.439 34 G N -0.789 107.994 108.800 -0.028 0.000 2.432 34 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 34 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 34 G C 0.816 175.691 174.900 -0.042 0.000 1.135 34 G CA 0.130 45.212 45.100 -0.029 0.000 0.767 34 G HN 0.297 nan 8.290 nan 0.000 0.550 35 S N 1.885 117.553 115.700 -0.054 0.000 2.548 35 S HA 0.405 4.875 4.470 -0.000 0.000 0.277 35 S C -2.077 172.464 174.600 -0.098 0.000 1.315 35 S CA -0.849 57.308 58.200 -0.072 0.000 1.050 35 S CB 1.610 64.763 63.200 -0.080 0.000 0.918 35 S HN 0.194 nan 8.310 nan 0.000 0.497 36 P HA 0.344 nan 4.420 nan 0.000 0.278 36 P C -0.029 177.134 177.300 -0.227 0.000 1.238 36 P CA -0.505 62.515 63.100 -0.134 0.000 0.794 36 P CB 1.026 32.670 31.700 -0.093 0.000 0.955 37 R N 0.643 120.928 120.500 -0.358 0.000 2.156 37 R HA 0.116 4.456 4.340 -0.000 0.000 0.207 37 R C 0.559 176.451 176.300 -0.680 0.000 1.040 37 R CA 0.440 56.126 56.100 -0.691 0.000 1.013 37 R CB -0.113 29.489 30.300 -1.163 0.000 0.931 37 R HN 0.470 nan 8.270 nan 0.000 0.465 38 c N 2.127 120.518 118.600 -0.348 0.000 2.225 38 c HA 0.379 4.949 4.570 -0.000 0.000 0.328 38 c C -0.714 173.365 174.090 -0.018 0.000 1.187 38 c CA -0.404 55.917 56.329 -0.013 0.000 1.665 38 c CB -0.633 42.022 42.510 0.242 0.000 2.253 38 c HN 0.326 nan 8.230 nan 0.000 0.497 39 D N 2.654 123.040 120.400 -0.023 0.000 2.768 39 D HA 0.388 5.028 4.640 -0.000 0.000 0.327 39 D C -0.865 175.407 176.300 -0.046 0.000 1.302 39 D CA -0.401 53.576 54.000 -0.037 0.000 0.897 39 D CB 1.224 41.978 40.800 -0.076 0.000 1.420 39 D HN 0.493 nan 8.370 nan 0.000 0.494 40 L N 1.621 122.803 121.223 -0.068 0.000 2.467 40 L HA 0.201 4.541 4.340 -0.000 0.000 0.270 40 L C 2.036 178.787 176.870 -0.200 0.000 1.205 40 L CA -0.043 54.722 54.840 -0.125 0.000 0.828 40 L CB 0.456 42.458 42.059 -0.095 0.000 1.101 40 L HN 0.495 nan 8.230 nan 0.000 0.479 41 K N 1.179 121.363 120.400 -0.360 0.000 2.063 41 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 41 K C 1.633 178.109 176.600 -0.207 0.000 1.048 41 K CA 1.843 57.909 56.287 -0.369 0.000 0.928 41 K CB 0.187 32.321 32.500 -0.610 0.000 0.713 41 K HN 0.627 nan 8.250 nan 0.000 0.442 42 E N 0.617 120.714 120.200 -0.171 0.000 2.038 42 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 42 E C 1.798 178.345 176.600 -0.090 0.000 1.000 42 E CA 1.563 57.899 56.400 -0.107 0.000 0.803 42 E CB -0.213 29.437 29.700 -0.082 0.000 0.750 42 E HN 0.309 nan 8.360 nan 0.000 0.448 43 N N 0.327 118.972 118.700 -0.091 0.000 2.223 43 N HA -0.105 4.635 4.740 -0.000 0.000 0.185 43 N C 1.773 177.233 175.510 -0.083 0.000 1.016 43 N CA 0.838 53.843 53.050 -0.076 0.000 0.863 43 N CB -0.153 38.292 38.487 -0.071 0.000 0.983 43 N HN 0.172 nan 8.380 nan 0.000 0.429 44 L N 0.339 121.502 121.223 -0.101 0.000 2.044 44 L HA -0.051 4.289 4.340 -0.000 0.000 0.205 44 L C 2.181 179.002 176.870 -0.083 0.000 1.075 44 L CA 0.719 55.497 54.840 -0.103 0.000 0.747 44 L CB -0.443 41.545 42.059 -0.118 0.000 0.903 44 L HN 0.098 nan 8.230 nan 0.000 0.435 45 L N -0.068 121.108 121.223 -0.078 0.000 2.083 45 L HA -0.245 4.095 4.340 -0.000 0.000 0.209 45 L C 2.660 179.501 176.870 -0.050 0.000 1.083 45 L CA 1.307 56.112 54.840 -0.058 0.000 0.752 45 L CB -0.449 41.577 42.059 -0.056 0.000 0.899 45 L HN 0.250 nan 8.230 nan 0.000 0.433 46 K N -0.136 120.232 120.400 -0.053 0.000 2.147 46 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 46 K C 0.565 177.140 176.600 -0.042 0.000 1.049 46 K CA 1.212 57.473 56.287 -0.044 0.000 0.936 46 K CB 0.118 32.592 32.500 -0.044 0.000 0.722 46 K HN 0.267 nan 8.250 nan 0.000 0.446 47 D N 1.358 121.728 120.400 -0.051 0.000 2.561 47 D HA 0.027 4.667 4.640 -0.000 0.000 0.232 47 D C -0.512 175.760 176.300 -0.047 0.000 1.198 47 D CA 0.069 54.039 54.000 -0.050 0.000 0.826 47 D CB 0.095 40.858 40.800 -0.062 0.000 0.992 47 D HN 0.178 nan 8.370 nan 0.000 0.490 48 N N 0.342 119.018 118.700 -0.040 0.000 2.721 48 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 48 N C -0.041 175.448 175.510 -0.035 0.000 1.072 48 N CA 0.356 53.387 53.050 -0.032 0.000 0.710 48 N CB -2.167 36.304 38.487 -0.026 0.000 0.993 48 N HN 0.357 nan 8.380 nan 0.000 0.547 49 c N 0.779 119.351 118.600 -0.046 0.000 2.593 49 c HA 0.607 5.177 4.570 -0.000 0.000 0.409 49 c C 1.330 175.403 174.090 -0.028 0.000 1.304 49 c CA -0.337 55.963 56.329 -0.047 0.000 2.007 49 c CB -0.573 41.894 42.510 -0.072 0.000 2.614 49 c HN 0.524 nan 8.230 nan 0.000 0.585 50 A N 7.941 130.752 122.820 -0.016 0.000 2.492 50 A HA 0.370 4.690 4.320 -0.000 0.000 0.254 50 A C -1.173 176.414 177.584 0.005 0.000 1.091 50 A CA -0.711 51.325 52.037 -0.002 0.000 0.768 50 A CB -0.077 18.928 19.000 0.009 0.000 1.028 50 A HN 0.817 nan 8.150 nan 0.000 0.498 51 P HA -0.209 nan 4.420 nan 0.000 0.217 51 P C 1.035 178.353 177.300 0.030 0.000 1.151 51 P CA 1.704 64.813 63.100 0.015 0.000 0.849 51 P CB 0.171 31.879 31.700 0.014 0.000 0.787 52 E N -0.828 119.390 120.200 0.030 0.000 2.118 52 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 52 E C 1.617 178.248 176.600 0.052 0.000 0.992 52 E CA 1.364 57.788 56.400 0.039 0.000 0.804 52 E CB -0.407 29.314 29.700 0.035 0.000 0.741 52 E HN 0.238 nan 8.360 nan 0.000 0.458 53 S N 0.260 115.989 115.700 0.049 0.000 2.575 53 S HA 0.140 4.610 4.470 -0.000 0.000 0.215 53 S C 0.698 175.348 174.600 0.083 0.000 0.966 53 S CA -0.091 58.148 58.200 0.065 0.000 0.911 53 S CB 0.197 63.426 63.200 0.049 0.000 0.780 53 S HN 0.126 nan 8.310 nan 0.000 0.514 54 I N 3.210 123.823 120.570 0.072 0.000 2.436 54 I HA 0.073 4.243 4.170 -0.000 0.000 0.289 54 I C -0.021 176.189 176.117 0.156 0.000 1.083 54 I CA 0.078 61.434 61.300 0.093 0.000 1.372 54 I CB 0.458 38.493 38.000 0.058 0.000 1.408 54 I HN -0.004 nan 8.210 nan 0.000 0.516 55 E N 7.386 127.717 120.200 0.219 0.000 2.046 55 E HA 0.226 4.576 4.350 -0.000 0.000 0.279 55 E C -1.043 175.741 176.600 0.307 0.000 0.989 55 E CA -0.289 56.247 56.400 0.226 0.000 0.798 55 E CB 1.440 31.271 29.700 0.219 0.000 1.086 55 E HN 0.345 nan 8.360 nan 0.000 0.399 56 F N 4.749 124.741 119.950 0.070 0.000 2.959 56 F HA 0.322 4.849 4.527 -0.000 0.000 0.379 56 F C -2.508 173.317 175.800 0.042 0.000 1.215 56 F CA -2.467 55.568 58.000 0.059 0.000 1.190 56 F CB 0.991 40.021 39.000 0.050 0.000 1.574 56 F HN 0.118 nan 8.300 nan 0.000 0.575 57 P HA 0.303 nan 4.420 nan 0.000 0.268 57 P C -1.115 175.895 177.300 -0.484 0.000 1.205 57 P CA -0.103 62.839 63.100 -0.263 0.000 0.771 57 P CB 1.290 32.902 31.700 -0.147 0.000 0.858 58 V N 2.601 122.329 119.914 -0.310 0.000 2.487 58 V HA 0.214 4.334 4.120 -0.000 0.000 0.298 58 V C 0.241 176.252 176.094 -0.139 0.000 1.028 58 V CA -0.566 61.570 62.300 -0.273 0.000 0.860 58 V CB 1.832 33.547 31.823 -0.180 0.000 0.991 58 V HN 0.536 nan 8.190 nan 0.000 0.427 59 S N 4.384 120.020 115.700 -0.108 0.000 2.572 59 S HA 0.382 4.852 4.470 -0.000 0.000 0.279 59 S C -0.053 174.524 174.600 -0.038 0.000 1.341 59 S CA -0.359 57.808 58.200 -0.056 0.000 1.043 59 S CB 0.360 63.544 63.200 -0.026 0.000 0.887 59 S HN 0.936 nan 8.310 nan 0.000 0.516 60 E N -0.443 119.737 120.200 -0.034 0.000 2.430 60 E HA 0.669 5.019 4.350 -0.000 0.000 0.279 60 E C -1.846 174.734 176.600 -0.035 0.000 1.003 60 E CA -1.394 54.990 56.400 -0.026 0.000 0.801 60 E CB 1.693 31.372 29.700 -0.034 0.000 1.313 60 E HN 0.512 nan 8.360 nan 0.000 0.459 61 A N 2.263 125.067 122.820 -0.026 0.000 2.646 61 A HA 0.432 4.752 4.320 -0.000 0.000 0.312 61 A C -0.644 176.904 177.584 -0.060 0.000 1.245 61 A CA -0.708 51.293 52.037 -0.060 0.000 0.755 61 A CB 0.469 19.461 19.000 -0.013 0.000 1.132 61 A HN 0.465 nan 8.150 nan 0.000 0.458 62 R N 1.140 121.592 120.500 -0.080 0.000 2.298 62 R HA 0.384 4.724 4.340 -0.000 0.000 0.310 62 R C 0.185 176.434 176.300 -0.084 0.000 1.068 62 R CA -0.423 55.637 56.100 -0.066 0.000 0.957 62 R CB 1.346 31.609 30.300 -0.062 0.000 1.003 62 R HN 0.610 nan 8.270 nan 0.000 0.454 63 V N 2.745 122.623 119.914 -0.059 0.000 2.508 63 V HA 0.098 4.218 4.120 -0.000 0.000 0.281 63 V C 1.003 177.063 176.094 -0.057 0.000 1.041 63 V CA -0.069 62.195 62.300 -0.060 0.000 1.016 63 V CB 0.532 32.337 31.823 -0.030 0.000 0.984 63 V HN 0.773 nan 8.190 nan 0.000 0.478 64 L N 2.328 123.509 121.223 -0.070 0.000 2.286 64 L HA 0.391 4.731 4.340 -0.000 0.000 0.203 64 L C 1.005 177.848 176.870 -0.045 0.000 1.068 64 L CA 0.641 55.445 54.840 -0.060 0.000 0.811 64 L CB 0.129 42.144 42.059 -0.074 0.000 0.989 64 L HN 0.722 nan 8.230 nan 0.000 0.467 65 E N 0.354 120.527 120.200 -0.045 0.000 2.220 65 E HA 0.179 4.529 4.350 -0.000 0.000 0.256 65 E C -1.181 175.407 176.600 -0.021 0.000 0.881 65 E CA -0.136 56.246 56.400 -0.030 0.000 0.766 65 E CB 1.848 31.529 29.700 -0.032 0.000 1.187 65 E HN -0.089 nan 8.360 nan 0.000 0.419 66 D N 3.123 123.516 120.400 -0.011 0.000 2.739 66 D HA 0.145 4.785 4.640 -0.000 0.000 0.335 66 D C -0.709 175.594 176.300 0.004 0.000 1.216 66 D CA -0.509 53.490 54.000 -0.001 0.000 0.808 66 D CB 0.193 40.992 40.800 -0.001 0.000 1.121 66 D HN 0.164 nan 8.370 nan 0.000 0.499 67 R N 1.620 122.123 120.500 0.006 0.000 2.543 67 R HA 0.342 4.682 4.340 -0.000 0.000 0.277 67 R C -1.946 174.363 176.300 0.016 0.000 1.074 67 R CA -1.042 55.063 56.100 0.009 0.000 1.076 67 R CB 0.503 30.809 30.300 0.010 0.000 0.993 67 R HN 0.252 nan 8.270 nan 0.000 0.459 68 P HA 0.025 nan 4.420 nan 0.000 0.274 68 P C -0.526 176.788 177.300 0.024 0.000 1.246 68 P CA -0.223 62.888 63.100 0.018 0.000 0.795 68 P CB 0.635 32.344 31.700 0.014 0.000 1.006 69 L N 0.738 121.978 121.223 0.027 0.000 2.426 69 L HA 0.122 4.462 4.340 -0.000 0.000 0.271 69 L C 1.149 178.036 176.870 0.028 0.000 1.169 69 L CA -0.120 54.741 54.840 0.034 0.000 0.836 69 L CB -0.010 42.072 42.059 0.038 0.000 1.112 69 L HN 0.377 nan 8.230 nan 0.000 0.465 70 S N 1.313 117.031 115.700 0.030 0.000 2.585 70 S HA 0.148 4.618 4.470 -0.000 0.000 0.273 70 S C -0.262 174.348 174.600 0.016 0.000 1.339 70 S CA -0.822 57.391 58.200 0.020 0.000 1.028 70 S CB 0.994 64.206 63.200 0.019 0.000 0.906 70 S HN 0.530 nan 8.310 nan 0.000 0.528 71 D N 0.970 121.376 120.400 0.009 0.000 2.443 71 D HA 0.558 5.198 4.640 -0.000 0.000 0.249 71 D C 0.047 176.348 176.300 0.000 0.000 1.218 71 D CA -0.454 53.549 54.000 0.006 0.000 1.108 71 D CB 0.429 41.232 40.800 0.005 0.000 1.197 71 D HN 0.345 nan 8.370 nan 0.000 0.600 80 V N 2.429 122.351 119.914 0.013 0.000 2.612 80 V HA 0.485 4.605 4.120 -0.000 0.000 0.301 80 V C -0.649 175.466 176.094 0.034 0.000 1.059 80 V CA -0.576 61.735 62.300 0.018 0.000 0.886 80 V CB 2.166 33.995 31.823 0.009 0.000 1.007 80 V HN 0.822 nan 8.190 nan 0.000 0.426 81 T N 4.666 119.243 114.554 0.038 0.000 2.733 81 T HA 0.331 4.681 4.350 -0.000 0.000 0.294 81 T C 0.632 175.378 174.700 0.076 0.000 0.956 81 T CA -0.220 61.911 62.100 0.052 0.000 0.987 81 T CB 1.384 70.275 68.868 0.039 0.000 0.920 81 T HN 0.754 nan 8.240 nan 0.000 0.470 82 Q N 1.560 121.430 119.800 0.116 0.000 2.391 82 Q HA 0.228 4.568 4.340 -0.000 0.000 0.243 82 Q C 0.130 176.207 176.000 0.129 0.000 0.874 82 Q CA 0.172 56.079 55.803 0.173 0.000 0.950 82 Q CB 0.952 29.893 28.738 0.339 0.000 1.103 82 Q HN 0.409 nan 8.270 nan 0.000 0.544 83 V N 0.513 120.486 119.914 0.098 0.000 2.513 83 V HA 0.520 4.640 4.120 -0.000 0.000 0.299 83 V C -0.509 175.618 176.094 0.055 0.000 1.035 83 V CA -0.547 61.789 62.300 0.059 0.000 0.889 83 V CB 1.816 33.665 31.823 0.044 0.000 0.988 83 V HN -0.031 nan 8.190 nan 0.000 0.440 84 S N 5.366 121.100 115.700 0.056 0.000 2.603 84 S HA 0.667 5.137 4.470 -0.000 0.000 0.274 84 S C -2.922 171.715 174.600 0.063 0.000 1.168 84 S CA -0.942 57.288 58.200 0.049 0.000 0.963 84 S CB 2.340 65.565 63.200 0.043 0.000 1.078 84 S HN 0.519 nan 8.310 nan 0.000 0.477 85 P HA 0.438 nan 4.420 nan 0.000 0.279 85 P C -0.124 177.184 177.300 0.013 0.000 1.282 85 P CA -0.272 62.843 63.100 0.025 0.000 0.788 85 P CB 0.565 32.271 31.700 0.009 0.000 1.139 86 Q N -1.326 118.469 119.800 -0.009 0.000 2.390 86 Q HA 0.218 4.558 4.340 -0.000 0.000 0.216 86 Q C 0.610 176.577 176.000 -0.054 0.000 0.916 86 Q CA 0.841 56.633 55.803 -0.018 0.000 0.911 86 Q CB 0.443 29.175 28.738 -0.010 0.000 1.035 86 Q HN 0.256 nan 8.270 nan 0.000 0.541 87 R N 0.222 120.678 120.500 -0.074 0.000 2.686 87 R HA 0.651 4.991 4.340 -0.000 0.000 0.283 87 R C -1.538 174.672 176.300 -0.149 0.000 0.978 87 R CA -0.401 55.629 56.100 -0.117 0.000 0.897 87 R CB 1.169 31.411 30.300 -0.096 0.000 1.192 87 R HN 0.054 nan 8.270 nan 0.000 0.457 88 I N 2.075 122.509 120.570 -0.226 0.000 2.722 88 I HA 0.424 4.594 4.170 -0.000 0.000 0.295 88 I C -0.853 175.091 176.117 -0.290 0.000 1.161 88 I CA -0.972 60.164 61.300 -0.273 0.000 1.032 88 I CB 2.331 40.080 38.000 -0.418 0.000 1.244 88 I HN 0.723 nan 8.210 nan 0.000 0.421 89 A N 7.286 129.967 122.820 -0.232 0.000 2.258 89 A HA 0.690 5.010 4.320 -0.000 0.000 0.316 89 A C -0.956 176.499 177.584 -0.215 0.000 1.279 89 A CA -0.386 51.525 52.037 -0.209 0.000 0.876 89 A CB 0.596 19.506 19.000 -0.149 0.000 1.170 89 A HN 0.662 nan 8.150 nan 0.000 0.520 90 L N 3.111 124.191 121.223 -0.238 0.000 2.265 90 L HA 0.463 4.803 4.340 -0.000 0.000 0.289 90 L C 0.432 177.188 176.870 -0.191 0.000 1.033 90 L CA -0.406 54.315 54.840 -0.199 0.000 0.814 90 L CB 1.266 43.213 42.059 -0.188 0.000 1.203 90 L HN 0.829 nan 8.230 nan 0.000 0.423 91 R N 5.058 125.476 120.500 -0.137 0.000 2.255 91 R HA 0.639 4.979 4.340 -0.000 0.000 0.326 91 R C -1.503 174.750 176.300 -0.079 0.000 0.986 91 R CA -0.464 55.560 56.100 -0.126 0.000 0.847 91 R CB 0.861 31.106 30.300 -0.091 0.000 1.111 91 R HN 0.581 nan 8.270 nan 0.000 0.452 92 L N 5.233 126.419 121.223 -0.062 0.000 2.362 92 L HA 0.594 4.934 4.340 -0.000 0.000 0.271 92 L C -0.102 176.840 176.870 0.121 0.000 1.002 92 L CA -1.063 53.808 54.840 0.052 0.000 0.818 92 L CB 2.096 44.237 42.059 0.137 0.000 1.298 92 L HN 0.691 nan 8.230 nan 0.000 0.420 93 R N 1.785 122.327 120.500 0.069 0.000 2.758 93 R HA 0.653 4.993 4.340 -0.000 0.000 0.265 93 R C -2.734 173.601 176.300 0.059 0.000 1.016 93 R CA -2.121 54.011 56.100 0.053 0.000 1.040 93 R CB 0.223 30.511 30.300 -0.021 0.000 1.152 93 R HN 0.161 nan 8.270 nan 0.000 0.503 94 P HA -0.088 nan 4.420 nan 0.000 0.260 94 P C -0.763 176.545 177.300 0.014 0.000 1.172 94 P CA 0.905 64.009 63.100 0.008 0.000 0.760 94 P CB 0.164 31.859 31.700 -0.008 0.000 0.773 95 D N -0.682 119.724 120.400 0.010 0.000 2.978 95 D HA -0.183 4.457 4.640 -0.000 0.000 0.205 95 D C 0.358 176.674 176.300 0.027 0.000 1.093 95 D CA 1.390 55.398 54.000 0.013 0.000 1.006 95 D CB -1.105 39.699 40.800 0.008 0.000 1.116 95 D HN 0.430 nan 8.370 nan 0.000 0.419 96 D N -0.186 120.237 120.400 0.038 0.000 2.411 96 D HA 0.536 5.176 4.640 -0.000 0.000 0.251 96 D C 0.022 176.350 176.300 0.046 0.000 1.201 96 D CA 0.142 54.164 54.000 0.036 0.000 0.996 96 D CB 0.879 41.695 40.800 0.026 0.000 1.101 96 D HN 0.116 nan 8.370 nan 0.000 0.504 97 S N -0.051 115.673 115.700 0.039 0.000 2.541 97 S HA 0.675 5.145 4.470 -0.000 0.000 0.271 97 S C -0.967 173.660 174.600 0.045 0.000 1.133 97 S CA -1.026 57.201 58.200 0.045 0.000 0.876 97 S CB 2.338 65.553 63.200 0.025 0.000 1.105 97 S HN 0.326 nan 8.310 nan 0.000 0.470 98 K N 1.518 121.959 120.400 0.069 0.000 2.375 98 K HA 0.568 4.888 4.320 -0.000 0.000 0.249 98 K C -1.163 175.509 176.600 0.121 0.000 0.942 98 K CA -0.591 55.746 56.287 0.083 0.000 0.806 98 K CB 1.412 33.964 32.500 0.086 0.000 1.227 98 K HN 0.891 nan 8.250 nan 0.000 0.430 99 N N 2.254 121.009 118.700 0.091 0.000 2.335 99 N HA 0.581 5.321 4.740 -0.000 0.000 0.304 99 N C -1.008 174.584 175.510 0.137 0.000 1.135 99 N CA -0.435 52.622 53.050 0.012 0.000 0.817 99 N CB 1.311 39.752 38.487 -0.077 0.000 1.294 99 N HN 0.443 nan 8.380 nan 0.000 0.497 100 F N -2.386 117.554 119.950 -0.016 0.000 2.645 100 F HA 0.625 5.152 4.527 -0.000 0.000 0.310 100 F C -0.416 175.392 175.800 0.014 0.000 1.102 100 F CA -1.141 56.856 58.000 -0.005 0.000 0.952 100 F CB 1.395 40.389 39.000 -0.010 0.000 1.326 100 F HN 0.468 nan 8.300 nan 0.000 0.456 101 S N 1.659 117.468 115.700 0.182 0.000 2.690 101 S HA 0.834 5.304 4.470 -0.000 0.000 0.291 101 S C -1.104 173.611 174.600 0.193 0.000 1.138 101 S CA -0.621 57.645 58.200 0.109 0.000 1.013 101 S CB 1.248 64.496 63.200 0.080 0.000 1.053 101 S HN 0.839 nan 8.310 nan 0.000 0.539 102 I N 1.792 122.467 120.570 0.174 0.000 2.722 102 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 102 I C -1.612 174.615 176.117 0.183 0.000 1.267 102 I CA -0.378 61.039 61.300 0.195 0.000 1.036 102 I CB 1.984 40.127 38.000 0.238 0.000 1.281 102 I HN 0.677 nan 8.210 nan 0.000 0.423 103 Q N 5.675 125.552 119.800 0.129 0.000 2.333 103 Q HA 0.631 4.971 4.340 -0.000 0.000 0.267 103 Q C -1.505 174.547 176.000 0.087 0.000 1.012 103 Q CA -0.809 55.049 55.803 0.092 0.000 0.824 103 Q CB 3.211 31.980 28.738 0.051 0.000 1.290 103 Q HN 0.429 nan 8.270 nan 0.000 0.449 104 V N 2.577 122.538 119.914 0.079 0.000 2.555 104 V HA 0.593 4.713 4.120 -0.000 0.000 0.302 104 V C -0.433 175.682 176.094 0.034 0.000 1.038 104 V CA -0.777 61.536 62.300 0.023 0.000 0.887 104 V CB 1.996 33.791 31.823 -0.047 0.000 0.991 104 V HN 0.657 nan 8.190 nan 0.000 0.434 105 R N 2.599 123.147 120.500 0.081 0.000 2.574 105 R HA 0.443 4.783 4.340 -0.000 0.000 0.288 105 R C -0.982 175.461 176.300 0.237 0.000 1.004 105 R CA -0.819 55.353 56.100 0.120 0.000 0.895 105 R CB 1.900 32.250 30.300 0.083 0.000 1.191 105 R HN 0.733 nan 8.270 nan 0.000 0.444 106 Q N 3.451 123.389 119.800 0.229 0.000 2.381 106 Q HA 0.143 4.483 4.340 -0.000 0.000 0.243 106 Q C -0.404 175.624 176.000 0.047 0.000 1.154 106 Q CA 0.107 56.036 55.803 0.211 0.000 0.899 106 Q CB 0.994 29.844 28.738 0.186 0.000 1.396 106 Q HN 0.586 nan 8.270 nan 0.000 0.485 107 V N 2.728 122.663 119.914 0.035 0.000 2.672 107 V HA 0.071 4.191 4.120 -0.000 0.000 0.242 107 V C 0.816 176.864 176.094 -0.077 0.000 1.059 107 V CA 0.500 62.792 62.300 -0.013 0.000 1.081 107 V CB -0.215 31.619 31.823 0.019 0.000 0.752 107 V HN 0.692 nan 8.190 nan 0.000 0.472 108 E N 0.848 120.984 120.200 -0.106 0.000 2.404 108 E HA 0.046 4.396 4.350 -0.000 0.000 0.261 108 E C -0.709 175.770 176.600 -0.201 0.000 1.074 108 E CA -0.428 55.893 56.400 -0.130 0.000 0.917 108 E CB 0.483 30.100 29.700 -0.139 0.000 0.965 108 E HN 0.343 nan 8.360 nan 0.000 0.433 109 D N 1.448 121.762 120.400 -0.143 0.000 2.339 109 D HA 0.055 4.695 4.640 -0.000 0.000 0.245 109 D C -0.674 175.573 176.300 -0.087 0.000 1.115 109 D CA 0.218 54.136 54.000 -0.135 0.000 0.917 109 D CB 0.285 41.068 40.800 -0.028 0.000 1.192 109 D HN 0.248 nan 8.370 nan 0.000 0.428 110 Y N 1.278 121.637 120.300 0.098 0.000 2.411 110 Y HA 0.182 4.732 4.550 -0.000 0.000 0.333 110 Y C -1.530 174.411 175.900 0.069 0.000 1.186 110 Y CA -2.098 56.028 58.100 0.043 0.000 1.381 110 Y CB -0.155 38.294 38.460 -0.019 0.000 1.273 110 Y HN 0.090 nan 8.280 nan 0.000 0.546 111 P HA 0.181 nan 4.420 nan 0.000 0.282 111 P C -0.988 176.381 177.300 0.115 0.000 1.262 111 P CA 0.033 63.205 63.100 0.120 0.000 0.773 111 P CB 1.282 33.026 31.700 0.072 0.000 0.879 112 V N 3.857 123.849 119.914 0.129 0.000 2.709 112 V HA 0.335 4.455 4.120 -0.000 0.000 0.308 112 V C -0.511 175.677 176.094 0.156 0.000 1.062 112 V CA -0.489 61.892 62.300 0.135 0.000 0.901 112 V CB 2.329 34.257 31.823 0.174 0.000 1.003 112 V HN 0.424 nan 8.190 nan 0.000 0.425 113 D N 4.093 124.639 120.400 0.244 0.000 2.308 113 D HA 0.626 5.266 4.640 -0.000 0.000 0.242 113 D C -0.619 175.905 176.300 0.374 0.000 1.059 113 D CA -0.038 54.162 54.000 0.333 0.000 0.830 113 D CB 2.316 43.471 40.800 0.593 0.000 1.161 113 D HN 0.337 nan 8.370 nan 0.000 0.494 114 I N 2.387 123.102 120.570 0.242 0.000 2.418 114 I HA 0.229 4.399 4.170 -0.000 0.000 0.287 114 I C -1.066 175.220 176.117 0.283 0.000 1.008 114 I CA -1.023 60.429 61.300 0.254 0.000 1.104 114 I CB 1.329 39.385 38.000 0.092 0.000 1.264 114 I HN 0.228 nan 8.210 nan 0.000 0.438 115 Y N 7.028 127.487 120.300 0.265 0.000 2.341 115 Y HA 0.416 4.966 4.550 -0.000 0.000 0.337 115 Y C -1.262 174.891 175.900 0.421 0.000 1.014 115 Y CA -0.675 57.576 58.100 0.253 0.000 1.111 115 Y CB 1.219 39.743 38.460 0.106 0.000 1.194 115 Y HN 0.419 nan 8.280 nan 0.000 0.462 116 Y N 6.816 127.006 120.300 -0.184 0.000 2.334 116 Y HA 0.489 5.039 4.550 -0.000 0.000 0.336 116 Y C -1.515 174.350 175.900 -0.058 0.000 0.960 116 Y CA -1.633 56.466 58.100 -0.003 0.000 1.164 116 Y CB 0.749 39.284 38.460 0.124 0.000 1.155 116 Y HN 0.602 nan 8.280 nan 0.000 0.478 117 L N 7.714 128.909 121.223 -0.047 0.000 2.262 117 L HA 0.451 4.791 4.340 -0.000 0.000 0.288 117 L C -0.597 176.127 176.870 -0.242 0.000 1.035 117 L CA -0.313 54.565 54.840 0.064 0.000 0.820 117 L CB 0.766 43.076 42.059 0.418 0.000 1.204 117 L HN 0.621 nan 8.230 nan 0.000 0.424 118 M N 3.251 122.682 119.600 -0.281 0.000 2.113 118 M HA 0.197 4.677 4.480 -0.000 0.000 0.352 118 M C -0.294 175.599 176.300 -0.678 0.000 1.170 118 M CA -0.571 54.440 55.300 -0.482 0.000 1.053 118 M CB 1.233 33.615 32.600 -0.363 0.000 1.601 118 M HN 0.348 nan 8.290 nan 0.000 0.459 119 D N 4.265 124.127 120.400 -0.897 0.000 2.382 119 D HA 0.103 4.743 4.640 -0.000 0.000 0.259 119 D C -0.331 175.636 176.300 -0.554 0.000 1.224 119 D CA 0.363 53.684 54.000 -1.133 0.000 0.894 119 D CB 0.675 41.078 40.800 -0.662 0.000 1.127 119 D HN 0.641 nan 8.370 nan 0.000 0.487 120 L N 3.351 124.300 121.223 -0.458 0.000 3.141 120 L HA 0.100 4.440 4.340 -0.000 0.000 0.267 120 L C 0.822 177.607 176.870 -0.142 0.000 1.281 120 L CA -0.400 54.323 54.840 -0.195 0.000 1.037 120 L CB 0.095 42.141 42.059 -0.021 0.000 1.407 120 L HN 0.281 nan 8.230 nan 0.000 0.566 121 S N -2.026 113.580 115.700 -0.157 0.000 2.624 121 S HA 0.027 4.497 4.470 -0.000 0.000 0.263 121 S C 0.912 175.536 174.600 0.039 0.000 1.287 121 S CA -0.320 57.860 58.200 -0.034 0.000 0.990 121 S CB 0.766 63.964 63.200 -0.003 0.000 0.950 121 S HN 0.283 nan 8.310 nan 0.000 0.561 122 Y N 1.611 121.912 120.300 0.001 0.000 2.333 122 Y HA -0.106 4.444 4.550 -0.000 0.000 0.290 122 Y C 2.594 178.502 175.900 0.013 0.000 1.144 122 Y CA 1.804 59.915 58.100 0.017 0.000 1.228 122 Y CB -0.589 37.897 38.460 0.044 0.000 0.985 122 Y HN 0.831 nan 8.280 nan 0.000 0.542 123 S N -1.046 114.702 115.700 0.080 0.000 2.474 123 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 123 S C 1.571 176.134 174.600 -0.063 0.000 0.997 123 S CA 0.938 59.148 58.200 0.016 0.000 0.949 123 S CB -0.338 62.900 63.200 0.062 0.000 0.766 123 S HN 0.379 nan 8.310 nan 0.000 0.517 124 M N 1.079 120.625 119.600 -0.090 0.000 2.561 124 M HA 0.251 4.731 4.480 -0.000 0.000 0.238 124 M C 1.860 178.087 176.300 -0.123 0.000 1.131 124 M CA 0.337 55.578 55.300 -0.098 0.000 1.046 124 M CB -0.742 31.789 32.600 -0.116 0.000 1.532 124 M HN 0.443 nan 8.290 nan 0.000 0.497 125 K N 1.804 122.077 120.400 -0.212 0.000 2.020 125 K HA -0.222 4.098 4.320 -0.000 0.000 0.212 125 K C 1.315 177.839 176.600 -0.127 0.000 1.050 125 K CA 2.242 58.387 56.287 -0.237 0.000 0.929 125 K CB -0.038 32.178 32.500 -0.474 0.000 0.714 125 K HN 0.433 nan 8.250 nan 0.000 0.443 126 D N -0.319 120.015 120.400 -0.111 0.000 2.317 126 D HA -0.142 4.498 4.640 -0.000 0.000 0.211 126 D C 0.713 177.012 176.300 -0.003 0.000 0.966 126 D CA 0.764 54.733 54.000 -0.050 0.000 0.876 126 D CB -0.145 40.626 40.800 -0.048 0.000 0.927 126 D HN 0.283 nan 8.370 nan 0.000 0.519 127 D N 0.229 120.624 120.400 -0.009 0.000 2.350 127 D HA -0.006 4.634 4.640 -0.000 0.000 0.213 127 D C 2.013 178.339 176.300 0.045 0.000 1.031 127 D CA -0.164 53.852 54.000 0.026 0.000 0.861 127 D CB 0.446 41.244 40.800 -0.004 0.000 0.926 127 D HN 0.139 nan 8.370 nan 0.000 0.520 128 L N -0.116 121.123 121.223 0.026 0.000 2.083 128 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 128 L C 1.995 178.895 176.870 0.050 0.000 1.083 128 L CA 1.444 56.288 54.840 0.007 0.000 0.752 128 L CB -0.493 41.558 42.059 -0.013 0.000 0.899 128 L HN 0.116 nan 8.230 nan 0.000 0.433 129 W N -0.412 120.856 121.300 -0.052 0.000 2.358 129 W HA -0.202 4.458 4.660 -0.000 0.000 0.303 129 W C 2.568 179.069 176.519 -0.029 0.000 1.208 129 W CA 1.871 59.191 57.345 -0.041 0.000 1.274 129 W CB -0.144 29.295 29.460 -0.036 0.000 1.138 129 W HN 0.103 nan 8.180 nan 0.000 0.515 130 S N 1.010 116.894 115.700 0.308 0.000 2.356 130 S HA -0.255 4.215 4.470 -0.000 0.000 0.223 130 S C 1.910 176.502 174.600 -0.013 0.000 1.032 130 S CA 1.927 60.245 58.200 0.196 0.000 1.005 130 S CB -0.970 62.350 63.200 0.200 0.000 0.867 130 S HN 0.540 nan 8.310 nan 0.000 0.449 131 I N -0.000 120.566 120.570 -0.005 0.000 2.439 131 I HA -0.133 4.037 4.170 -0.000 0.000 0.251 131 I C 2.167 178.278 176.117 -0.011 0.000 1.139 131 I CA 1.269 62.589 61.300 0.034 0.000 1.438 131 I CB -0.572 37.415 38.000 -0.021 0.000 1.085 131 I HN 0.207 nan 8.210 nan 0.000 0.427 132 Q N 1.458 121.154 119.800 -0.172 0.000 2.079 132 Q HA -0.207 4.133 4.340 -0.000 0.000 0.200 132 Q C 2.055 177.828 176.000 -0.379 0.000 0.974 132 Q CA 2.144 57.777 55.803 -0.284 0.000 0.840 132 Q CB -0.293 28.242 28.738 -0.338 0.000 0.898 132 Q HN 0.607 nan 8.270 nan 0.000 0.430 133 N N 0.613 118.972 118.700 -0.568 0.000 2.058 133 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 133 N C 1.620 176.949 175.510 -0.302 0.000 1.037 133 N CA 0.867 53.562 53.050 -0.591 0.000 0.848 133 N CB -0.202 37.707 38.487 -0.964 0.000 1.021 133 N HN 0.150 nan 8.380 nan 0.000 0.422 134 L N 0.269 121.372 121.223 -0.200 0.000 2.079 134 L HA 0.033 4.373 4.340 -0.000 0.000 0.210 134 L C 2.030 178.746 176.870 -0.256 0.000 1.081 134 L CA 2.198 56.958 54.840 -0.133 0.000 0.752 134 L CB -1.219 40.835 42.059 -0.009 0.000 0.896 134 L HN 0.279 nan 8.230 nan 0.000 0.433 135 G N -1.596 107.013 108.800 -0.319 0.000 2.421 135 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.216 135 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.216 135 G C 1.505 176.323 174.900 -0.137 0.000 1.171 135 G CA 1.338 46.158 45.100 -0.466 0.000 0.775 135 G HN 0.537 nan 8.290 nan 0.000 0.543 136 T N -1.199 113.284 114.554 -0.119 0.000 2.985 136 T HA 0.098 4.448 4.350 -0.000 0.000 0.266 136 T C 2.141 176.787 174.700 -0.090 0.000 1.076 136 T CA 1.110 63.181 62.100 -0.049 0.000 1.135 136 T CB -0.043 68.767 68.868 -0.098 0.000 0.890 136 T HN 0.128 nan 8.240 nan 0.000 0.480 137 K N 1.036 121.361 120.400 -0.126 0.000 2.155 137 K HA 0.189 4.509 4.320 -0.000 0.000 0.203 137 K C 2.285 178.816 176.600 -0.115 0.000 1.052 137 K CA 0.561 56.784 56.287 -0.106 0.000 0.948 137 K CB -0.543 31.901 32.500 -0.093 0.000 0.728 137 K HN 0.394 nan 8.250 nan 0.000 0.448 138 L N 0.729 121.857 121.223 -0.158 0.000 2.042 138 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 138 L C 2.569 179.335 176.870 -0.174 0.000 1.076 138 L CA 1.429 56.166 54.840 -0.172 0.000 0.749 138 L CB -0.567 41.338 42.059 -0.258 0.000 0.893 138 L HN 0.140 nan 8.230 nan 0.000 0.432 139 A N -0.847 121.852 122.820 -0.202 0.000 1.898 139 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 139 A C 2.349 179.854 177.584 -0.132 0.000 1.181 139 A CA 2.206 54.119 52.037 -0.207 0.000 0.620 139 A CB -0.868 17.999 19.000 -0.222 0.000 0.819 139 A HN 0.376 nan 8.150 nan 0.000 0.442 140 T N -0.406 114.086 114.554 -0.102 0.000 2.674 140 T HA -0.182 4.168 4.350 -0.000 0.000 0.265 140 T C 2.144 176.794 174.700 -0.082 0.000 1.039 140 T CA 1.831 63.884 62.100 -0.079 0.000 1.150 140 T CB -0.289 68.541 68.868 -0.063 0.000 0.864 140 T HN 0.579 nan 8.240 nan 0.000 0.427 141 Q N 0.608 120.358 119.800 -0.084 0.000 2.096 141 Q HA -0.062 4.278 4.340 -0.000 0.000 0.204 141 Q C 2.113 178.050 176.000 -0.105 0.000 0.982 141 Q CA 1.635 57.389 55.803 -0.080 0.000 0.850 141 Q CB -0.441 28.258 28.738 -0.066 0.000 0.901 141 Q HN 0.381 nan 8.270 nan 0.000 0.422 142 M N -0.672 118.861 119.600 -0.113 0.000 2.349 142 M HA 0.095 4.575 4.480 -0.000 0.000 0.266 142 M C 1.856 178.072 176.300 -0.141 0.000 1.076 142 M CA 1.175 56.396 55.300 -0.131 0.000 1.126 142 M CB -0.085 32.455 32.600 -0.100 0.000 1.392 142 M HN 0.149 nan 8.290 nan 0.000 0.440 143 R N 1.065 121.496 120.500 -0.116 0.000 2.081 143 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 143 R C 1.817 178.055 176.300 -0.103 0.000 1.131 143 R CA 1.941 57.982 56.100 -0.099 0.000 0.960 143 R CB -0.474 29.777 30.300 -0.082 0.000 0.856 143 R HN 0.540 nan 8.270 nan 0.000 0.436 144 K N -0.618 119.719 120.400 -0.106 0.000 2.487 144 K HA -0.025 4.295 4.320 -0.000 0.000 0.192 144 K C 1.128 177.641 176.600 -0.145 0.000 1.027 144 K CA 0.686 56.912 56.287 -0.101 0.000 1.054 144 K CB 0.152 32.606 32.500 -0.077 0.000 0.824 144 K HN 0.166 nan 8.250 nan 0.000 0.510 145 L N 0.765 121.855 121.223 -0.221 0.000 2.463 145 L HA 0.184 4.524 4.340 -0.000 0.000 0.219 145 L C 0.194 176.795 176.870 -0.449 0.000 1.088 145 L CA 0.890 55.489 54.840 -0.402 0.000 0.849 145 L CB 1.112 42.827 42.059 -0.574 0.000 1.012 145 L HN 0.341 nan 8.230 nan 0.000 0.468 146 T N -3.005 111.397 114.554 -0.254 0.000 3.159 146 T HA 0.192 4.542 4.350 -0.000 0.000 0.343 146 T C 0.637 175.299 174.700 -0.064 0.000 1.364 146 T CA 0.077 62.108 62.100 -0.115 0.000 1.102 146 T CB 1.051 69.912 68.868 -0.012 0.000 1.263 146 T HN 0.050 nan 8.240 nan 0.000 0.477 147 S N 3.159 118.836 115.700 -0.038 0.000 2.527 147 S HA 0.120 4.590 4.470 -0.000 0.000 0.222 147 S C 0.833 175.425 174.600 -0.014 0.000 0.985 147 S CA 0.082 58.264 58.200 -0.031 0.000 0.921 147 S CB -0.202 62.980 63.200 -0.029 0.000 0.772 147 S HN 0.590 nan 8.310 nan 0.000 0.529 148 N N 1.536 120.239 118.700 0.006 0.000 3.301 148 N HA 0.374 5.114 4.740 -0.000 0.000 0.289 148 N C -1.234 174.297 175.510 0.035 0.000 1.343 148 N CA -0.467 52.596 53.050 0.022 0.000 1.136 148 N CB 0.139 38.647 38.487 0.035 0.000 1.402 148 N HN 0.405 nan 8.380 nan 0.000 0.516 149 L N 1.240 122.470 121.223 0.010 0.000 2.334 149 L HA 0.607 4.947 4.340 -0.000 0.000 0.276 149 L C -0.599 176.270 176.870 -0.002 0.000 1.014 149 L CA -0.429 54.414 54.840 0.005 0.000 0.815 149 L CB 1.170 43.207 42.059 -0.037 0.000 1.268 149 L HN 0.137 nan 8.230 nan 0.000 0.428 150 R N 5.696 126.205 120.500 0.015 0.000 2.532 150 R HA 0.620 4.960 4.340 -0.000 0.000 0.297 150 R C -1.427 174.863 176.300 -0.017 0.000 0.984 150 R CA -0.719 55.383 56.100 0.005 0.000 0.884 150 R CB 2.247 32.569 30.300 0.038 0.000 1.182 150 R HN 0.694 nan 8.270 nan 0.000 0.442 151 I N 1.074 121.598 120.570 -0.078 0.000 2.730 151 I HA 0.741 4.911 4.170 -0.000 0.000 0.298 151 I C -0.620 175.503 176.117 0.012 0.000 1.089 151 I CA -0.374 60.826 61.300 -0.167 0.000 1.041 151 I CB 2.317 39.964 38.000 -0.589 0.000 1.235 151 I HN 0.770 nan 8.210 nan 0.000 0.423 152 G N 4.912 113.841 108.800 0.214 0.000 2.645 152 G HA2 0.675 4.635 3.960 -0.000 0.000 0.292 152 G HA3 0.675 4.635 3.960 -0.000 0.000 0.292 152 G C -1.836 173.376 174.900 0.520 0.000 1.415 152 G CA -0.560 44.837 45.100 0.494 0.000 0.785 152 G HN 0.731 nan 8.290 nan 0.000 0.483 153 F N -1.819 118.168 119.950 0.063 0.000 2.713 153 F HA 0.872 5.399 4.527 -0.000 0.000 0.311 153 F C -0.124 175.528 175.800 -0.247 0.000 1.141 153 F CA -0.519 57.260 58.000 -0.368 0.000 0.939 153 F CB 1.467 40.450 39.000 -0.030 0.000 1.325 153 F HN 1.056 nan 8.300 nan 0.000 0.453 154 G N 0.070 108.738 108.800 -0.219 0.000 2.798 154 G HA2 0.878 4.838 3.960 -0.000 0.000 0.286 154 G HA3 0.878 4.838 3.960 -0.000 0.000 0.286 154 G C -2.200 172.842 174.900 0.237 0.000 1.389 154 G CA -0.642 44.492 45.100 0.056 0.000 0.894 154 G HN 1.327 nan 8.290 nan 0.000 0.488 155 A N -0.864 122.098 122.820 0.237 0.000 2.469 155 A HA 0.944 5.264 4.320 -0.000 0.000 0.299 155 A C -1.170 176.783 177.584 0.616 0.000 1.098 155 A CA -0.718 51.506 52.037 0.312 0.000 0.737 155 A CB 1.435 20.585 19.000 0.250 0.000 1.312 155 A HN 1.816 nan 8.150 nan 0.000 0.414 156 F N -0.598 119.589 119.950 0.394 0.000 2.626 156 F HA 0.796 5.323 4.527 -0.000 0.000 0.311 156 F C -0.414 175.363 175.800 -0.039 0.000 1.088 156 F CA -0.795 57.387 58.000 0.302 0.000 0.949 156 F CB 0.928 40.131 39.000 0.338 0.000 1.322 156 F HN 0.328 nan 8.300 nan 0.000 0.461 157 V N -0.834 119.073 119.914 -0.012 0.000 3.927 157 V HA 0.420 4.540 4.120 -0.000 0.000 0.190 157 V C -0.857 175.356 176.094 0.199 0.000 1.201 157 V CA 0.552 62.806 62.300 -0.077 0.000 1.324 157 V CB 0.552 32.143 31.823 -0.386 0.000 1.545 157 V HN 0.894 nan 8.190 nan 0.000 0.534 158 D N -1.148 119.330 120.400 0.130 0.000 2.764 158 D HA 0.222 4.862 4.640 -0.000 0.000 0.293 158 D C -1.491 174.892 176.300 0.139 0.000 1.287 158 D CA -0.602 53.496 54.000 0.163 0.000 0.768 158 D CB 1.543 42.403 40.800 0.100 0.000 1.288 158 D HN 0.062 nan 8.370 nan 0.000 0.426 159 K N 1.808 122.260 120.400 0.087 0.000 2.430 159 K HA 0.162 4.482 4.320 -0.000 0.000 0.280 159 K C -1.923 174.789 176.600 0.186 0.000 1.063 159 K CA -0.863 55.488 56.287 0.106 0.000 1.071 159 K CB 0.349 32.866 32.500 0.028 0.000 0.899 159 K HN 0.094 nan 8.250 nan 0.000 0.473 160 P HA 0.009 nan 4.420 nan 0.000 0.241 160 P C -0.803 176.567 177.300 0.116 0.000 1.760 160 P CA 0.133 63.318 63.100 0.141 0.000 1.081 160 P CB 0.186 31.970 31.700 0.140 0.000 1.975 161 V N 1.027 121.026 119.914 0.143 0.000 3.077 161 V HA 0.355 4.475 4.120 -0.000 0.000 0.299 161 V C -0.535 175.564 176.094 0.008 0.000 1.276 161 V CA -0.754 61.588 62.300 0.070 0.000 0.993 161 V CB 2.336 34.193 31.823 0.057 0.000 1.076 161 V HN 0.241 nan 8.190 nan 0.000 0.434 162 S N 5.445 121.108 115.700 -0.062 0.000 2.560 162 S HA 0.389 4.859 4.470 -0.000 0.000 0.284 162 S C -1.527 172.895 174.600 -0.296 0.000 1.327 162 S CA -0.061 58.054 58.200 -0.141 0.000 1.055 162 S CB 1.175 64.318 63.200 -0.095 0.000 0.868 162 S HN 0.826 nan 8.310 nan 0.000 0.506 163 P HA 0.130 nan 4.420 nan 0.000 0.261 163 P C 0.354 177.499 177.300 -0.257 0.000 1.268 163 P CA 0.263 63.184 63.100 -0.299 0.000 0.833 163 P CB -0.127 31.420 31.700 -0.254 0.000 1.231 164 Y N -0.275 119.996 120.300 -0.050 0.000 2.181 164 Y HA -0.007 4.543 4.550 -0.000 0.000 0.288 164 Y C 1.846 177.677 175.900 -0.115 0.000 1.146 164 Y CA 0.199 58.278 58.100 -0.036 0.000 1.164 164 Y CB -0.321 38.165 38.460 0.045 0.000 0.982 164 Y HN -0.043 nan 8.280 nan 0.000 0.515 165 M N 0.138 119.761 119.600 0.038 0.000 2.264 165 M HA 0.251 4.731 4.480 -0.000 0.000 0.352 165 M C -1.430 174.820 176.300 -0.083 0.000 1.173 165 M CA -0.757 54.550 55.300 0.012 0.000 1.075 165 M CB 0.723 33.374 32.600 0.084 0.000 1.621 165 M HN 0.031 nan 8.290 nan 0.000 0.457 166 Y N 5.384 125.716 120.300 0.054 0.000 2.569 166 Y HA 0.109 4.659 4.550 -0.000 0.000 0.332 166 Y C 1.045 176.960 175.900 0.026 0.000 1.120 166 Y CA 0.065 58.185 58.100 0.034 0.000 1.416 166 Y CB 0.032 38.510 38.460 0.031 0.000 1.210 166 Y HN 0.638 nan 8.280 nan 0.000 0.528 167 I N -0.346 120.307 120.570 0.139 0.000 3.936 167 I HA 0.403 4.573 4.170 -0.000 0.000 0.330 167 I C -0.179 175.975 176.117 0.062 0.000 1.509 167 I CA -0.201 61.146 61.300 0.078 0.000 1.126 167 I CB 0.209 38.230 38.000 0.035 0.000 1.115 167 I HN 0.388 nan 8.210 nan 0.000 0.424 168 S N 0.107 115.860 115.700 0.088 0.000 2.547 168 S HA 0.730 5.200 4.470 -0.000 0.000 0.270 168 S C -2.984 171.650 174.600 0.056 0.000 1.150 168 S CA -0.846 57.385 58.200 0.051 0.000 0.850 168 S CB 1.578 64.806 63.200 0.045 0.000 1.118 168 S HN -0.022 nan 8.310 nan 0.000 0.461 169 P HA 0.422 nan 4.420 nan 0.000 0.286 169 P C -2.048 175.208 177.300 -0.073 0.000 1.293 169 P CA -1.402 61.675 63.100 -0.038 0.000 0.770 169 P CB -0.478 31.178 31.700 -0.074 0.000 1.206 170 P HA -0.170 nan 4.420 nan 0.000 0.217 170 P C 1.063 178.286 177.300 -0.129 0.000 1.148 170 P CA 1.444 64.494 63.100 -0.083 0.000 0.828 170 P CB -0.066 31.589 31.700 -0.074 0.000 0.783 171 E N -0.440 119.609 120.200 -0.251 0.000 2.209 171 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 171 E C 2.039 178.505 176.600 -0.224 0.000 0.993 171 E CA 1.385 57.568 56.400 -0.361 0.000 0.819 171 E CB -0.899 28.253 29.700 -0.913 0.000 0.745 171 E HN 0.202 nan 8.360 nan 0.000 0.477 172 A N 0.087 122.820 122.820 -0.146 0.000 2.066 172 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 172 A C 1.975 179.576 177.584 0.030 0.000 1.157 172 A CA 0.558 52.582 52.037 -0.023 0.000 0.670 172 A CB -0.331 18.680 19.000 0.018 0.000 0.804 172 A HN 0.187 nan 8.150 nan 0.000 0.453 173 L N -0.825 120.407 121.223 0.015 0.000 2.141 173 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 173 L C 2.297 179.196 176.870 0.048 0.000 1.094 173 L CA 1.001 55.867 54.840 0.043 0.000 0.763 173 L CB -0.194 41.880 42.059 0.025 0.000 0.908 173 L HN 0.276 nan 8.230 nan 0.000 0.437 174 E N -0.844 119.370 120.200 0.024 0.000 2.307 174 E HA 0.024 4.374 4.350 -0.000 0.000 0.195 174 E C 0.198 176.830 176.600 0.053 0.000 0.975 174 E CA 0.321 56.743 56.400 0.035 0.000 0.878 174 E CB 0.141 29.849 29.700 0.013 0.000 0.845 174 E HN 0.185 nan 8.360 nan 0.000 0.488 175 N N 0.458 119.187 118.700 0.049 0.000 2.727 175 N HA 0.172 4.912 4.740 -0.000 0.000 0.252 175 N C -2.423 173.131 175.510 0.073 0.000 1.283 175 N CA -1.939 51.157 53.050 0.077 0.000 0.782 175 N CB 1.327 39.877 38.487 0.105 0.000 1.199 175 N HN -0.292 nan 8.380 nan 0.000 0.520 176 P HA -0.057 nan 4.420 nan 0.000 0.222 176 P C 0.398 177.637 177.300 -0.100 0.000 1.142 176 P CA 1.007 64.118 63.100 0.019 0.000 0.788 176 P CB 0.200 31.956 31.700 0.094 0.000 0.767 177 c N -3.232 115.342 118.600 -0.043 0.000 2.625 177 c HA 0.149 4.719 4.570 -0.000 0.000 0.285 177 c C 2.182 176.239 174.090 -0.055 0.000 1.279 177 c CA -0.678 55.587 56.329 -0.107 0.000 1.698 177 c CB -2.471 40.014 42.510 -0.042 0.000 1.821 177 c HN 0.251 nan 8.230 nan 0.000 0.600 178 Y N 3.755 123.985 120.300 -0.116 0.000 2.081 178 Y HA -0.245 4.305 4.550 -0.000 0.000 0.280 178 Y C 2.210 178.055 175.900 -0.091 0.000 1.163 178 Y CA 2.482 60.534 58.100 -0.081 0.000 1.135 178 Y CB -0.248 38.173 38.460 -0.065 0.000 0.970 178 Y HN 0.472 nan 8.280 nan 0.000 0.498 179 D N -0.473 119.829 120.400 -0.162 0.000 2.371 179 D HA -0.171 4.469 4.640 -0.000 0.000 0.221 179 D C 1.512 177.676 176.300 -0.226 0.000 0.986 179 D CA 1.100 54.959 54.000 -0.236 0.000 0.899 179 D CB -0.663 40.077 40.800 -0.100 0.000 0.902 179 D HN 0.509 nan 8.370 nan 0.000 0.530 180 M N -0.174 119.299 119.600 -0.211 0.000 2.495 180 M HA 0.100 4.580 4.480 -0.000 0.000 0.237 180 M C 0.005 176.220 176.300 -0.142 0.000 1.131 180 M CA 0.053 55.256 55.300 -0.162 0.000 1.032 180 M CB -0.003 32.500 32.600 -0.162 0.000 1.513 180 M HN -0.164 nan 8.290 nan 0.000 0.488 181 K N 1.538 121.816 120.400 -0.204 0.000 3.096 181 K HA -0.160 4.160 4.320 -0.000 0.000 0.266 181 K C 0.046 176.593 176.600 -0.088 0.000 1.043 181 K CA 0.988 57.170 56.287 -0.176 0.000 0.758 181 K CB -2.477 29.938 32.500 -0.142 0.000 1.260 181 K HN 0.623 nan 8.250 nan 0.000 0.481 182 T N -3.951 110.565 114.554 -0.063 0.000 2.669 182 T HA 0.612 4.962 4.350 -0.000 0.000 0.283 182 T C -0.218 174.496 174.700 0.024 0.000 1.019 182 T CA -0.675 61.424 62.100 -0.001 0.000 1.039 182 T CB 2.561 71.453 68.868 0.039 0.000 1.374 182 T HN -0.013 nan 8.240 nan 0.000 0.523 183 T N 0.581 115.169 114.554 0.057 0.000 2.900 183 T HA 0.773 5.123 4.350 -0.000 0.000 0.295 183 T C -0.373 174.388 174.700 0.101 0.000 1.044 183 T CA -0.604 61.540 62.100 0.073 0.000 0.995 183 T CB 0.820 69.726 68.868 0.065 0.000 1.072 183 T HN 1.309 nan 8.240 nan 0.000 0.473 184 c N 0.840 119.503 118.600 0.106 0.000 3.320 184 c HA 0.774 5.344 4.570 -0.000 0.000 0.335 184 c C -0.760 173.404 174.090 0.122 0.000 1.430 184 c CA -1.403 55.004 56.329 0.130 0.000 1.271 184 c CB -0.253 42.369 42.510 0.186 0.000 1.609 184 c HN 0.903 nan 8.230 nan 0.000 0.457 185 L N 1.641 122.950 121.223 0.143 0.000 2.453 185 L HA 0.435 4.775 4.340 -0.000 0.000 0.261 185 L C -1.990 174.988 176.870 0.180 0.000 1.179 185 L CA -1.233 53.703 54.840 0.160 0.000 0.813 185 L CB 0.335 42.516 42.059 0.203 0.000 1.110 185 L HN 0.466 nan 8.230 nan 0.000 0.466 186 P HA 0.006 nan 4.420 nan 0.000 0.269 186 P C -0.572 176.895 177.300 0.278 0.000 1.217 186 P CA -0.123 63.093 63.100 0.194 0.000 0.783 186 P CB 0.484 32.284 31.700 0.168 0.000 0.898 187 M N 3.177 122.905 119.600 0.213 0.000 2.235 187 M HA 0.472 4.952 4.480 -0.000 0.000 0.351 187 M C -0.983 175.478 176.300 0.267 0.000 1.178 187 M CA -0.005 55.383 55.300 0.147 0.000 1.143 187 M CB -0.062 32.605 32.600 0.112 0.000 1.530 187 M HN 0.280 nan 8.290 nan 0.000 0.461 188 F N 1.607 121.663 119.950 0.176 0.000 2.626 188 F HA 0.767 5.295 4.527 -0.000 0.000 0.311 188 F C 0.234 176.180 175.800 0.244 0.000 1.088 188 F CA -0.776 57.353 58.000 0.215 0.000 0.949 188 F CB 0.541 39.679 39.000 0.231 0.000 1.322 188 F HN 0.554 nan 8.300 nan 0.000 0.461 189 G N 0.272 109.337 108.800 0.442 0.000 2.551 189 G HA2 0.104 4.064 3.960 -0.000 0.000 0.214 189 G HA3 0.104 4.064 3.960 -0.000 0.000 0.214 189 G C -1.143 174.112 174.900 0.592 0.000 1.250 189 G CA 0.961 46.312 45.100 0.419 0.000 0.825 189 G HN 0.803 nan 8.290 nan 0.000 0.549 190 Y N 0.299 120.914 120.300 0.525 0.000 2.457 190 Y HA 0.673 5.223 4.550 -0.000 0.000 0.343 190 Y C -0.852 175.248 175.900 0.334 0.000 0.994 190 Y CA -1.585 56.803 58.100 0.481 0.000 1.031 190 Y CB 1.825 40.484 38.460 0.333 0.000 1.246 190 Y HN 0.082 nan 8.280 nan 0.000 0.449 191 K N 4.793 124.915 120.400 -0.464 0.000 2.463 191 K HA 0.245 4.565 4.320 -0.000 0.000 0.255 191 K C -1.799 174.298 176.600 -0.839 0.000 0.942 191 K CA -0.864 54.941 56.287 -0.802 0.000 0.814 191 K CB 0.693 32.646 32.500 -0.912 0.000 1.122 191 K HN 0.922 nan 8.250 nan 0.000 0.425 192 H N 3.505 122.076 119.070 -0.831 0.000 2.668 192 H HA 0.190 4.746 4.556 -0.000 0.000 0.303 192 H C 0.132 175.239 175.328 -0.368 0.000 1.074 192 H CA -0.120 55.681 56.048 -0.411 0.000 1.406 192 H CB 0.804 30.451 29.762 -0.191 0.000 1.442 192 H HN 0.366 nan 8.280 nan 0.000 0.482 193 V N 4.641 124.047 119.914 -0.847 0.000 2.602 193 V HA 0.088 4.208 4.120 -0.000 0.000 0.235 193 V C 0.010 175.566 176.094 -0.896 0.000 1.087 193 V CA 0.181 61.946 62.300 -0.892 0.000 1.117 193 V CB -0.152 30.965 31.823 -1.175 0.000 0.820 193 V HN 0.528 nan 8.190 nan 0.000 0.490 194 L N 0.663 121.331 121.223 -0.925 0.000 2.376 194 L HA 0.576 4.916 4.340 -0.000 0.000 0.275 194 L C -0.068 176.741 176.870 -0.102 0.000 0.987 194 L CA 0.112 54.698 54.840 -0.422 0.000 0.828 194 L CB 1.400 43.360 42.059 -0.165 0.000 1.249 194 L HN 0.145 nan 8.230 nan 0.000 0.409 195 T N 5.060 119.624 114.554 0.017 0.000 2.900 195 T HA 0.289 4.639 4.350 -0.000 0.000 0.307 195 T C 0.473 175.256 174.700 0.138 0.000 1.065 195 T CA -0.270 61.957 62.100 0.212 0.000 1.105 195 T CB 0.227 69.183 68.868 0.148 0.000 0.979 195 T HN 0.481 nan 8.240 nan 0.000 0.544 196 L N 2.877 124.145 121.223 0.075 0.000 2.700 196 L HA 0.157 4.497 4.340 -0.000 0.000 0.272 196 L C 0.970 177.864 176.870 0.040 0.000 1.176 196 L CA 0.347 55.211 54.840 0.040 0.000 0.961 196 L CB -0.352 41.664 42.059 -0.070 0.000 1.249 196 L HN 0.653 nan 8.230 nan 0.000 0.487 197 T N 0.176 114.763 114.554 0.055 0.000 2.903 197 T HA 0.235 4.585 4.350 -0.000 0.000 0.299 197 T C 0.421 175.134 174.700 0.022 0.000 1.093 197 T CA -0.719 61.407 62.100 0.045 0.000 1.002 197 T CB 1.456 70.364 68.868 0.067 0.000 1.127 197 T HN 0.687 nan 8.240 nan 0.000 0.488 198 D N 1.994 122.403 120.400 0.016 0.000 2.355 198 D HA -0.021 4.619 4.640 -0.000 0.000 0.218 198 D C 0.480 176.783 176.300 0.005 0.000 1.004 198 D CA 0.353 54.353 54.000 0.001 0.000 0.880 198 D CB -0.035 40.767 40.800 0.003 0.000 0.911 198 D HN 0.598 nan 8.370 nan 0.000 0.528 199 Q N 0.928 120.745 119.800 0.029 0.000 2.815 199 Q HA 0.170 4.510 4.340 -0.000 0.000 0.235 199 Q C 0.979 177.021 176.000 0.070 0.000 1.354 199 Q CA -0.326 55.503 55.803 0.042 0.000 0.953 199 Q CB 1.194 29.963 28.738 0.051 0.000 1.613 199 Q HN 0.055 nan 8.270 nan 0.000 0.572 200 V N 1.012 120.947 119.914 0.035 0.000 2.490 200 V HA -0.285 3.835 4.120 -0.000 0.000 0.250 200 V C 2.478 178.641 176.094 0.116 0.000 1.061 200 V CA 2.456 64.784 62.300 0.047 0.000 1.064 200 V CB -0.739 31.069 31.823 -0.025 0.000 0.670 200 V HN 0.818 nan 8.190 nan 0.000 0.461 201 T N -1.196 113.399 114.554 0.069 0.000 2.788 201 T HA -0.275 4.075 4.350 -0.000 0.000 0.268 201 T C 1.984 176.725 174.700 0.068 0.000 1.044 201 T CA 1.574 63.707 62.100 0.055 0.000 1.139 201 T CB -0.359 68.525 68.868 0.028 0.000 0.867 201 T HN 0.428 nan 8.240 nan 0.000 0.454 202 R N -0.357 120.194 120.500 0.086 0.000 2.075 202 R HA 0.001 4.341 4.340 -0.000 0.000 0.232 202 R C 2.279 178.652 176.300 0.122 0.000 1.126 202 R CA 1.314 57.464 56.100 0.083 0.000 0.963 202 R CB -0.539 29.809 30.300 0.080 0.000 0.858 202 R HN 0.493 nan 8.270 nan 0.000 0.435 203 F N 2.151 122.119 119.950 0.030 0.000 2.095 203 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 203 F C 1.802 177.584 175.800 -0.030 0.000 1.104 203 F CA 1.861 59.892 58.000 0.052 0.000 1.232 203 F CB -0.312 38.709 39.000 0.035 0.000 0.987 203 F HN 0.083 nan 8.300 nan 0.000 0.475 204 N N 0.727 119.485 118.700 0.097 0.000 2.166 204 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 204 N C 1.749 177.166 175.510 -0.155 0.000 1.019 204 N CA 1.714 54.725 53.050 -0.065 0.000 0.856 204 N CB -0.491 38.010 38.487 0.023 0.000 0.993 204 N HN 0.531 nan 8.380 nan 0.000 0.426 205 E N 0.658 120.809 120.200 -0.081 0.000 2.051 205 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 205 E C 1.648 178.187 176.600 -0.102 0.000 0.991 205 E CA 0.761 57.117 56.400 -0.074 0.000 0.799 205 E CB 0.065 29.747 29.700 -0.028 0.000 0.748 205 E HN 0.327 nan 8.360 nan 0.000 0.449 206 E N 0.447 120.589 120.200 -0.097 0.000 2.072 206 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 206 E C 2.354 178.855 176.600 -0.165 0.000 0.985 206 E CA 0.715 57.094 56.400 -0.035 0.000 0.801 206 E CB -0.237 29.548 29.700 0.143 0.000 0.750 206 E HN 0.124 nan 8.360 nan 0.000 0.452 207 V N 1.678 121.270 119.914 -0.536 0.000 2.392 207 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 207 V C 2.139 177.998 176.094 -0.392 0.000 1.059 207 V CA 1.803 63.638 62.300 -0.776 0.000 1.051 207 V CB -0.380 30.861 31.823 -0.970 0.000 0.658 207 V HN 0.215 nan 8.190 nan 0.000 0.455 208 K N -0.312 119.922 120.400 -0.277 0.000 2.365 208 K HA -0.058 4.262 4.320 -0.000 0.000 0.199 208 K C 1.934 178.465 176.600 -0.113 0.000 1.045 208 K CA 0.624 56.802 56.287 -0.181 0.000 0.962 208 K CB -0.075 32.336 32.500 -0.148 0.000 0.759 208 K HN 0.411 nan 8.250 nan 0.000 0.469 209 K N 0.498 120.840 120.400 -0.097 0.000 2.459 209 K HA 0.017 4.337 4.320 -0.000 0.000 0.193 209 K C 0.265 176.845 176.600 -0.033 0.000 1.030 209 K CA 0.326 56.583 56.287 -0.049 0.000 1.026 209 K CB 0.318 32.800 32.500 -0.031 0.000 0.809 209 K HN 0.054 nan 8.250 nan 0.000 0.504 210 Q N 0.953 120.722 119.800 -0.051 0.000 2.340 210 Q HA 0.121 4.461 4.340 -0.000 0.000 0.249 210 Q C 0.025 176.017 176.000 -0.013 0.000 0.957 210 Q CA 0.119 55.911 55.803 -0.018 0.000 0.882 210 Q CB 1.615 30.334 28.738 -0.031 0.000 1.235 210 Q HN 0.146 nan 8.270 nan 0.000 0.439 211 S N -1.224 114.488 115.700 0.021 0.000 2.618 211 S HA 0.656 5.126 4.470 -0.000 0.000 0.277 211 S C -0.135 174.501 174.600 0.059 0.000 1.138 211 S CA -0.940 57.276 58.200 0.027 0.000 0.844 211 S CB 1.053 64.274 63.200 0.035 0.000 1.127 211 S HN 0.447 nan 8.310 nan 0.000 0.474 212 V N -0.183 119.756 119.914 0.043 0.000 2.881 212 V HA 0.722 4.842 4.120 -0.000 0.000 0.303 212 V C 0.610 176.781 176.094 0.129 0.000 1.070 212 V CA -0.050 62.283 62.300 0.056 0.000 1.074 212 V CB 0.955 32.777 31.823 -0.002 0.000 1.012 212 V HN 1.065 nan 8.190 nan 0.000 0.482 213 S N 2.235 118.011 115.700 0.126 0.000 2.505 213 S HA 0.698 5.168 4.470 -0.000 0.000 0.273 213 S C -0.094 174.619 174.600 0.188 0.000 1.123 213 S CA -0.816 57.472 58.200 0.147 0.000 1.006 213 S CB 1.005 64.254 63.200 0.082 0.000 1.243 213 S HN 1.090 nan 8.310 nan 0.000 0.498 214 R N 0.614 121.206 120.500 0.153 0.000 2.579 214 R HA 0.308 4.648 4.340 -0.000 0.000 0.260 214 R C -1.677 174.750 176.300 0.212 0.000 1.103 214 R CA -0.306 55.907 56.100 0.187 0.000 0.942 214 R CB 0.774 31.129 30.300 0.092 0.000 1.251 214 R HN 1.001 nan 8.270 nan 0.000 0.450 215 N N 0.707 119.535 118.700 0.214 0.000 3.167 215 N HA 0.374 5.114 4.740 -0.000 0.000 0.323 215 N C 0.111 175.700 175.510 0.131 0.000 1.478 215 N CA -1.020 52.134 53.050 0.174 0.000 0.753 215 N CB 1.610 40.168 38.487 0.119 0.000 1.721 215 N HN 0.466 nan 8.380 nan 0.000 0.618 216 R N -0.895 119.552 120.500 -0.089 0.000 2.128 216 R HA 0.045 4.385 4.340 -0.000 0.000 0.211 216 R C -0.675 175.640 176.300 0.026 0.000 1.067 216 R CA 0.678 56.675 56.100 -0.172 0.000 1.010 216 R CB -0.106 29.925 30.300 -0.449 0.000 0.922 216 R HN 0.827 nan 8.270 nan 0.000 0.457 217 D N -0.888 119.567 120.400 0.092 0.000 2.185 217 D HA 0.178 4.818 4.640 -0.000 0.000 0.247 217 D C 0.441 176.785 176.300 0.074 0.000 1.027 217 D CA -0.113 53.953 54.000 0.109 0.000 0.861 217 D CB 1.823 42.741 40.800 0.197 0.000 1.202 217 D HN 0.054 nan 8.370 nan 0.000 0.453 218 A N 2.770 125.612 122.820 0.037 0.000 1.873 218 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 218 A C -1.378 176.182 177.584 -0.040 0.000 1.193 218 A CA 0.969 53.014 52.037 0.015 0.000 0.629 218 A CB -1.861 17.143 19.000 0.006 0.000 0.826 218 A HN 0.596 nan 8.150 nan 0.000 0.447 219 P HA 0.246 nan 4.420 nan 0.000 0.268 219 P C -0.179 176.933 177.300 -0.313 0.000 1.205 219 P CA 0.275 63.159 63.100 -0.360 0.000 0.771 219 P CB 0.632 31.877 31.700 -0.759 0.000 0.858 220 E N 0.895 120.999 120.200 -0.160 0.000 2.370 220 E HA 0.470 4.820 4.350 -0.000 0.000 0.259 220 E C 0.635 177.295 176.600 0.101 0.000 0.947 220 E CA -0.910 55.539 56.400 0.083 0.000 0.809 220 E CB 0.974 30.826 29.700 0.253 0.000 1.300 220 E HN 0.438 nan 8.360 nan 0.000 0.419 221 G N -0.276 108.669 108.800 0.241 0.000 3.814 221 G HA2 0.250 4.210 3.960 -0.000 0.000 0.293 221 G HA3 0.250 4.210 3.960 -0.000 0.000 0.293 221 G C 0.849 175.778 174.900 0.048 0.000 1.243 221 G CA 0.172 45.429 45.100 0.263 0.000 1.053 221 G HN 0.443 nan 8.290 nan 0.000 0.562 222 G N 0.500 109.143 108.800 -0.262 0.000 2.443 222 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.219 222 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.219 222 G C 1.307 176.155 174.900 -0.086 0.000 1.131 222 G CA 0.361 44.957 45.100 -0.840 0.000 0.775 222 G HN 0.346 nan 8.290 nan 0.000 0.547 223 F N 1.589 121.425 119.950 -0.190 0.000 2.365 223 F HA 0.051 4.578 4.527 -0.000 0.000 0.300 223 F C 2.140 177.869 175.800 -0.119 0.000 1.090 223 F CA 0.170 58.065 58.000 -0.174 0.000 1.408 223 F CB -0.329 38.601 39.000 -0.117 0.000 1.060 223 F HN 0.101 nan 8.300 nan 0.000 0.534 224 D N -0.085 120.403 120.400 0.147 0.000 2.117 224 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 224 D C 2.381 178.518 176.300 -0.271 0.000 0.987 224 D CA 1.401 55.394 54.000 -0.012 0.000 0.829 224 D CB -0.356 40.537 40.800 0.156 0.000 0.961 224 D HN 0.188 nan 8.370 nan 0.000 0.460 225 A N 0.418 123.098 122.820 -0.234 0.000 1.930 225 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 225 A C 2.362 179.702 177.584 -0.406 0.000 1.175 225 A CA 0.661 52.412 52.037 -0.478 0.000 0.627 225 A CB -0.599 18.326 19.000 -0.125 0.000 0.815 225 A HN 0.188 nan 8.150 nan 0.000 0.443 226 I N -1.265 119.178 120.570 -0.212 0.000 2.226 226 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 226 I C 2.647 178.626 176.117 -0.230 0.000 1.100 226 I CA 1.874 63.059 61.300 -0.193 0.000 1.374 226 I CB -0.236 37.572 38.000 -0.320 0.000 1.057 226 I HN 0.406 nan 8.210 nan 0.000 0.413 227 M N 0.419 119.867 119.600 -0.254 0.000 2.086 227 M HA -0.216 4.264 4.480 -0.000 0.000 0.261 227 M C 2.230 178.385 176.300 -0.241 0.000 1.067 227 M CA 1.870 57.035 55.300 -0.225 0.000 1.116 227 M CB -0.437 32.051 32.600 -0.186 0.000 1.348 227 M HN 0.080 nan 8.290 nan 0.000 0.407 228 Q N -0.381 119.201 119.800 -0.364 0.000 2.123 228 Q HA 0.063 4.403 4.340 -0.000 0.000 0.199 228 Q C 2.186 178.036 176.000 -0.250 0.000 0.966 228 Q CA 1.694 57.294 55.803 -0.338 0.000 0.845 228 Q CB -0.812 27.636 28.738 -0.485 0.000 0.907 228 Q HN 0.672 nan 8.270 nan 0.000 0.439 229 A N 0.269 122.908 122.820 -0.301 0.000 2.067 229 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 229 A C 2.194 179.817 177.584 0.065 0.000 1.158 229 A CA 1.634 53.581 52.037 -0.149 0.000 0.661 229 A CB -0.397 18.605 19.000 0.003 0.000 0.801 229 A HN 0.320 nan 8.150 nan 0.000 0.452 230 T N -0.649 113.890 114.554 -0.025 0.000 2.851 230 T HA -0.029 4.321 4.350 -0.000 0.000 0.262 230 T C 1.821 176.479 174.700 -0.069 0.000 1.043 230 T CA 1.766 63.825 62.100 -0.068 0.000 1.140 230 T CB -0.240 68.533 68.868 -0.159 0.000 0.872 230 T HN 0.611 nan 8.240 nan 0.000 0.446 231 V N -1.583 118.285 119.914 -0.078 0.000 3.590 231 V HA 0.294 4.414 4.120 -0.000 0.000 0.265 231 V C 0.943 177.003 176.094 -0.056 0.000 1.239 231 V CA -0.350 61.902 62.300 -0.079 0.000 1.117 231 V CB -0.932 30.834 31.823 -0.095 0.000 0.818 231 V HN 0.323 nan 8.190 nan 0.000 0.451 232 c N 2.830 121.402 118.600 -0.047 0.000 2.400 232 c HA 0.347 4.917 4.570 -0.000 0.000 0.457 232 c C 1.521 175.581 174.090 -0.050 0.000 1.020 232 c CA -0.414 55.879 56.329 -0.062 0.000 1.258 232 c CB -1.747 40.713 42.510 -0.085 0.000 1.532 232 c HN 0.551 nan 8.230 nan 0.000 0.537 233 D N 1.070 121.468 120.400 -0.002 0.000 2.092 233 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 233 D C 1.981 178.265 176.300 -0.028 0.000 0.994 233 D CA 1.503 55.537 54.000 0.056 0.000 0.828 233 D CB 0.020 40.838 40.800 0.030 0.000 0.963 233 D HN 0.646 nan 8.370 nan 0.000 0.450 234 E N -0.040 120.131 120.200 -0.049 0.000 2.072 234 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 234 E C 1.978 178.513 176.600 -0.108 0.000 0.985 234 E CA 0.642 57.006 56.400 -0.059 0.000 0.801 234 E CB 0.240 29.918 29.700 -0.035 0.000 0.750 234 E HN 0.068 nan 8.360 nan 0.000 0.452 235 K N 0.657 120.966 120.400 -0.151 0.000 2.002 235 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 235 K C 2.090 178.442 176.600 -0.414 0.000 1.048 235 K CA 0.875 57.025 56.287 -0.229 0.000 0.930 235 K CB -0.349 31.998 32.500 -0.254 0.000 0.714 235 K HN 0.166 nan 8.250 nan 0.000 0.438 236 I N -0.177 120.054 120.570 -0.564 0.000 2.252 236 I HA -0.095 4.075 4.170 -0.000 0.000 0.245 236 I C 1.286 177.047 176.117 -0.593 0.000 1.102 236 I CA 1.504 62.327 61.300 -0.794 0.000 1.385 236 I CB -1.293 36.036 38.000 -1.118 0.000 1.064 236 I HN 0.458 nan 8.210 nan 0.000 0.414 237 G N 0.265 108.794 108.800 -0.452 0.000 2.207 237 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 237 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 237 G C -0.334 174.448 174.900 -0.197 0.000 1.053 237 G CA -0.442 44.516 45.100 -0.238 0.000 0.764 237 G HN 0.283 nan 8.290 nan 0.000 0.495 238 W N 0.336 121.564 121.300 -0.121 0.000 2.223 238 W HA 0.526 5.186 4.660 -0.000 0.000 0.334 238 W C 1.259 177.763 176.519 -0.025 0.000 1.334 238 W CA -0.517 56.741 57.345 -0.145 0.000 1.246 238 W CB 0.474 29.660 29.460 -0.456 0.000 1.184 238 W HN 0.171 nan 8.180 nan 0.000 0.563 239 R N 2.444 123.172 120.500 0.379 0.000 2.428 239 R HA 0.151 4.491 4.340 -0.000 0.000 0.294 239 R C 1.006 177.506 176.300 0.333 0.000 1.000 239 R CA -0.914 55.350 56.100 0.272 0.000 0.960 239 R CB 0.792 31.213 30.300 0.201 0.000 1.076 239 R HN 0.499 nan 8.270 nan 0.000 0.475 240 N N 2.027 120.838 118.700 0.185 0.000 2.069 240 N HA -0.185 4.554 4.740 -0.000 0.000 0.191 240 N C 1.003 176.577 175.510 0.108 0.000 1.031 240 N CA 1.756 54.893 53.050 0.144 0.000 0.852 240 N CB -0.130 38.404 38.487 0.078 0.000 1.018 240 N HN 0.660 nan 8.380 nan 0.000 0.423 241 D N 0.130 120.571 120.400 0.068 0.000 2.323 241 D HA 0.059 4.699 4.640 -0.000 0.000 0.209 241 D C 0.612 176.884 176.300 -0.047 0.000 0.973 241 D CA 0.057 54.063 54.000 0.009 0.000 0.874 241 D CB -0.328 40.480 40.800 0.013 0.000 0.930 241 D HN 0.132 nan 8.370 nan 0.000 0.521 242 A N 0.076 122.880 122.820 -0.026 0.000 2.346 242 A HA 0.397 4.717 4.320 -0.000 0.000 0.252 242 A C 0.274 177.580 177.584 -0.463 0.000 1.089 242 A CA -0.327 51.645 52.037 -0.108 0.000 0.797 242 A CB 0.486 19.535 19.000 0.082 0.000 1.047 242 A HN 0.119 nan 8.150 nan 0.000 0.494 243 S N -0.193 115.312 115.700 -0.324 0.000 2.438 243 S HA 0.439 4.909 4.470 -0.000 0.000 0.293 243 S C -0.722 173.728 174.600 -0.249 0.000 1.141 243 S CA -0.440 57.536 58.200 -0.373 0.000 1.080 243 S CB -0.242 62.838 63.200 -0.199 0.000 0.978 243 S HN 0.669 nan 8.310 nan 0.000 0.479 244 H N 3.974 123.024 119.070 -0.034 0.000 2.556 244 H HA 0.464 5.020 4.556 -0.000 0.000 0.310 244 H C -0.518 174.788 175.328 -0.037 0.000 1.057 244 H CA -0.656 55.366 56.048 -0.043 0.000 1.264 244 H CB 0.745 30.209 29.762 -0.496 0.000 1.404 244 H HN 0.351 nan 8.280 nan 0.000 0.462 245 L N 3.969 125.350 121.223 0.264 0.000 2.317 245 L HA 0.343 4.683 4.340 -0.000 0.000 0.281 245 L C -0.839 176.237 176.870 0.344 0.000 1.024 245 L CA -1.008 53.956 54.840 0.206 0.000 0.810 245 L CB 1.650 43.815 42.059 0.175 0.000 1.240 245 L HN 0.385 nan 8.230 nan 0.000 0.427 246 L N 4.468 125.835 121.223 0.241 0.000 2.345 246 L HA 0.485 4.825 4.340 -0.000 0.000 0.274 246 L C -0.675 176.336 176.870 0.235 0.000 0.999 246 L CA -0.246 54.792 54.840 0.330 0.000 0.849 246 L CB 1.605 43.807 42.059 0.237 0.000 1.220 246 L HN 0.247 nan 8.230 nan 0.000 0.422 247 V N 5.576 125.681 119.914 0.319 0.000 2.407 247 V HA 0.388 4.508 4.120 -0.000 0.000 0.278 247 V C -0.543 175.764 176.094 0.355 0.000 1.037 247 V CA -0.363 62.124 62.300 0.313 0.000 0.900 247 V CB 1.213 33.256 31.823 0.366 0.000 0.983 247 V HN 0.619 nan 8.190 nan 0.000 0.459 248 F N 4.944 124.961 119.950 0.111 0.000 2.460 248 F HA 0.634 5.161 4.527 -0.000 0.000 0.341 248 F C 0.329 176.209 175.800 0.133 0.000 1.130 248 F CA -0.291 57.776 58.000 0.112 0.000 0.962 248 F CB 1.616 40.643 39.000 0.044 0.000 1.171 248 F HN 0.572 nan 8.300 nan 0.000 0.436 249 T N 2.205 116.531 114.554 -0.381 0.000 2.859 249 T HA 0.734 5.084 4.350 -0.000 0.000 0.281 249 T C -0.382 174.047 174.700 -0.451 0.000 1.005 249 T CA -0.584 61.339 62.100 -0.296 0.000 1.025 249 T CB 1.785 70.516 68.868 -0.229 0.000 0.977 249 T HN 0.762 nan 8.240 nan 0.000 0.458 250 T N 0.494 114.912 114.554 -0.226 0.000 2.786 250 T HA 0.405 4.755 4.350 -0.000 0.000 0.316 250 T C -1.236 173.458 174.700 -0.011 0.000 1.503 250 T CA -0.463 61.569 62.100 -0.113 0.000 1.019 250 T CB 1.701 70.581 68.868 0.020 0.000 1.415 250 T HN 0.803 nan 8.240 nan 0.000 0.496 251 D N 0.617 121.034 120.400 0.029 0.000 2.479 251 D HA 0.525 5.165 4.640 -0.000 0.000 0.218 251 D C 0.172 176.533 176.300 0.100 0.000 1.177 251 D CA -0.146 53.889 54.000 0.059 0.000 0.830 251 D CB 0.437 41.252 40.800 0.026 0.000 1.014 251 D HN 0.674 nan 8.370 nan 0.000 0.503 252 A N 0.371 123.281 122.820 0.151 0.000 2.583 252 A HA 0.553 4.873 4.320 -0.000 0.000 0.289 252 A C -0.106 177.610 177.584 0.221 0.000 1.151 252 A CA -0.934 51.188 52.037 0.142 0.000 0.695 252 A CB 1.686 20.738 19.000 0.085 0.000 1.290 252 A HN 0.113 nan 8.150 nan 0.000 0.419 253 K N -0.376 120.078 120.400 0.090 0.000 2.202 253 K HA 0.489 4.809 4.320 -0.000 0.000 0.238 253 K C -0.279 176.290 176.600 -0.051 0.000 1.070 253 K CA 0.215 56.503 56.287 0.002 0.000 0.859 253 K CB 0.308 32.751 32.500 -0.095 0.000 1.140 253 K HN 0.590 nan 8.250 nan 0.000 0.515 254 T N -0.650 113.767 114.554 -0.229 0.000 2.903 254 T HA 0.214 4.564 4.350 -0.000 0.000 0.299 254 T C -1.113 173.223 174.700 -0.606 0.000 1.093 254 T CA -0.739 61.101 62.100 -0.433 0.000 1.002 254 T CB 0.823 69.261 68.868 -0.718 0.000 1.127 254 T HN 0.520 nan 8.240 nan 0.000 0.488 255 H N 2.880 121.579 119.070 -0.619 0.000 2.615 255 H HA 0.556 5.112 4.556 -0.000 0.000 0.363 255 H C 0.403 175.294 175.328 -0.729 0.000 1.148 255 H CA 0.059 55.630 56.048 -0.795 0.000 1.401 255 H CB 0.735 29.584 29.762 -1.522 0.000 1.461 255 H HN 0.637 nan 8.280 nan 0.000 0.588 256 I N -1.457 118.933 120.570 -0.299 0.000 3.174 256 I HA 0.630 4.800 4.170 -0.000 0.000 0.313 256 I C -0.090 176.085 176.117 0.097 0.000 1.155 256 I CA -1.630 59.636 61.300 -0.058 0.000 0.977 256 I CB 1.648 39.629 38.000 -0.032 0.000 1.248 256 I HN 0.473 nan 8.210 nan 0.000 0.453 257 A N 2.938 125.858 122.820 0.167 0.000 2.565 257 A HA 0.378 4.698 4.320 -0.000 0.000 0.237 257 A C 0.818 178.489 177.584 0.146 0.000 1.053 257 A CA 0.521 52.666 52.037 0.180 0.000 0.755 257 A CB -0.400 18.678 19.000 0.129 0.000 0.980 257 A HN 1.107 nan 8.150 nan 0.000 0.506 258 L N -0.055 121.263 121.223 0.159 0.000 4.383 258 L HA -0.245 4.095 4.340 -0.000 0.000 0.402 258 L C 0.791 177.747 176.870 0.145 0.000 0.803 258 L CA 0.936 55.850 54.840 0.124 0.000 2.175 258 L CB -1.481 40.631 42.059 0.088 0.000 1.434 258 L HN 0.719 nan 8.230 nan 0.000 0.591 259 D N 0.550 121.067 120.400 0.195 0.000 2.224 259 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 259 D C 1.960 178.427 176.300 0.278 0.000 0.965 259 D CA 1.419 55.544 54.000 0.208 0.000 0.852 259 D CB -0.107 40.781 40.800 0.146 0.000 0.947 259 D HN 0.547 nan 8.370 nan 0.000 0.494 260 G N 0.380 109.372 108.800 0.319 0.000 2.509 260 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 260 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 260 G C 1.607 176.582 174.900 0.125 0.000 1.124 260 G CA 0.158 45.390 45.100 0.220 0.000 0.776 260 G HN 0.218 nan 8.290 nan 0.000 0.547 261 R N -0.564 119.998 120.500 0.102 0.000 2.200 261 R HA 0.026 4.366 4.340 -0.000 0.000 0.234 261 R C 2.036 178.354 176.300 0.030 0.000 1.127 261 R CA 0.622 56.755 56.100 0.053 0.000 0.989 261 R CB -0.229 30.101 30.300 0.051 0.000 0.869 261 R HN 0.343 nan 8.270 nan 0.000 0.459 262 L N -0.316 120.936 121.223 0.047 0.000 2.362 262 L HA -0.031 4.309 4.340 -0.000 0.000 0.219 262 L C 1.696 178.487 176.870 -0.131 0.000 1.134 262 L CA 1.349 56.174 54.840 -0.025 0.000 0.807 262 L CB 0.005 42.063 42.059 -0.001 0.000 0.927 262 L HN 0.176 nan 8.230 nan 0.000 0.447 263 A N -1.276 121.485 122.820 -0.098 0.000 2.500 263 A HA 0.513 4.833 4.320 -0.000 0.000 0.267 263 A C 1.567 179.115 177.584 -0.060 0.000 1.290 263 A CA 0.367 52.323 52.037 -0.134 0.000 0.928 263 A CB -0.490 18.462 19.000 -0.080 0.000 1.066 263 A HN 0.378 nan 8.150 nan 0.000 0.516 264 G N -0.144 108.632 108.800 -0.039 0.000 2.179 264 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.257 264 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.257 264 G C 0.028 174.917 174.900 -0.019 0.000 1.010 264 G CA 0.539 45.623 45.100 -0.026 0.000 0.736 264 G HN 0.556 nan 8.290 nan 0.000 0.513 265 I N 0.862 121.426 120.570 -0.010 0.000 2.307 265 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 265 I C 1.373 177.488 176.117 -0.002 0.000 1.021 265 I CA -0.516 60.773 61.300 -0.018 0.000 1.224 265 I CB 1.536 39.513 38.000 -0.039 0.000 1.376 265 I HN 0.102 nan 8.210 nan 0.000 0.470 266 V N 1.568 121.479 119.914 -0.005 0.000 3.432 266 V HA 0.193 4.313 4.120 -0.000 0.000 0.298 266 V C 0.652 176.750 176.094 0.007 0.000 1.464 266 V CA -0.208 62.097 62.300 0.008 0.000 1.046 266 V CB -0.008 31.820 31.823 0.008 0.000 0.887 266 V HN 0.782 nan 8.190 nan 0.000 0.441 267 Q N 2.544 122.341 119.800 -0.005 0.000 2.281 267 Q HA 0.297 4.637 4.340 -0.000 0.000 0.267 267 Q C -2.383 173.622 176.000 0.009 0.000 1.053 267 Q CA -1.756 54.045 55.803 -0.003 0.000 0.905 267 Q CB 1.131 29.858 28.738 -0.019 0.000 1.195 267 Q HN 0.343 nan 8.270 nan 0.000 0.398 268 P HA -0.090 nan 4.420 nan 0.000 0.267 268 P C -0.581 176.744 177.300 0.042 0.000 1.200 268 P CA -0.063 63.058 63.100 0.035 0.000 0.772 268 P CB 0.445 32.165 31.700 0.034 0.000 0.855 269 N N 2.566 121.300 118.700 0.058 0.000 2.447 269 N HA -0.071 4.669 4.740 -0.000 0.000 0.263 269 N C 0.641 176.196 175.510 0.075 0.000 1.226 269 N CA 0.215 53.312 53.050 0.078 0.000 0.906 269 N CB 0.438 38.976 38.487 0.085 0.000 1.060 269 N HN 0.402 nan 8.380 nan 0.000 0.468 270 D N 2.718 123.182 120.400 0.106 0.000 2.347 270 D HA 0.046 4.686 4.640 -0.000 0.000 0.213 270 D C 1.194 177.537 176.300 0.072 0.000 0.985 270 D CA 0.838 54.896 54.000 0.096 0.000 0.879 270 D CB -0.240 40.643 40.800 0.140 0.000 0.919 270 D HN 0.733 nan 8.370 nan 0.000 0.526 271 G N -0.025 108.818 108.800 0.072 0.000 2.179 271 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 271 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 271 G C 0.158 175.051 174.900 -0.012 0.000 0.977 271 G CA 0.342 45.451 45.100 0.016 0.000 0.641 271 G HN 0.497 nan 8.290 nan 0.000 0.533 272 Q N -0.771 119.028 119.800 -0.001 0.000 2.199 272 Q HA 0.540 4.880 4.340 -0.000 0.000 0.232 272 Q C 0.557 176.408 176.000 -0.249 0.000 0.969 272 Q CA -0.277 55.446 55.803 -0.133 0.000 0.925 272 Q CB 1.783 30.414 28.738 -0.178 0.000 1.198 272 Q HN 0.444 nan 8.270 nan 0.000 0.494 273 c N 1.628 120.055 118.600 -0.289 0.000 2.527 273 c HA 0.207 4.777 4.570 -0.000 0.000 0.396 273 c C 0.093 173.963 174.090 -0.366 0.000 1.289 273 c CA -0.102 56.098 56.329 -0.214 0.000 2.047 273 c CB -0.633 41.809 42.510 -0.113 0.000 2.568 273 c HN 0.789 nan 8.230 nan 0.000 0.573 274 H N 3.758 122.944 119.070 0.193 0.000 2.750 274 H HA 0.165 4.721 4.556 -0.000 0.000 0.239 274 H C 1.011 176.505 175.328 0.278 0.000 1.210 274 H CA 0.049 56.236 56.048 0.233 0.000 0.936 274 H CB 0.219 30.157 29.762 0.292 0.000 2.074 274 H HN 0.542 nan 8.280 nan 0.000 0.622 275 V N -0.115 119.976 119.914 0.296 0.000 2.300 275 V HA 0.166 4.286 4.120 -0.000 0.000 0.233 275 V C 1.764 177.964 176.094 0.177 0.000 1.052 275 V CA 1.458 63.919 62.300 0.267 0.000 1.026 275 V CB -0.508 31.442 31.823 0.211 0.000 0.661 275 V HN 0.737 nan 8.190 nan 0.000 0.470 276 G N -0.114 108.753 108.800 0.112 0.000 2.562 276 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.250 276 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.250 276 G C 1.048 175.995 174.900 0.078 0.000 1.269 276 G CA 0.794 45.943 45.100 0.082 0.000 0.919 276 G HN 0.661 nan 8.290 nan 0.000 0.574 277 S N 0.246 115.985 115.700 0.065 0.000 2.359 277 S HA -0.217 4.253 4.470 -0.000 0.000 0.222 277 S C 1.924 176.562 174.600 0.063 0.000 1.038 277 S CA 2.607 60.838 58.200 0.051 0.000 1.051 277 S CB -0.544 62.679 63.200 0.037 0.000 0.944 277 S HN 1.184 nan 8.310 nan 0.000 0.433 278 D N 0.382 120.831 120.400 0.081 0.000 2.336 278 D HA 0.038 4.678 4.640 -0.000 0.000 0.229 278 D C 0.218 176.639 176.300 0.202 0.000 1.061 278 D CA 0.235 54.300 54.000 0.109 0.000 0.875 278 D CB -0.955 39.885 40.800 0.066 0.000 0.904 278 D HN 0.421 nan 8.370 nan 0.000 0.525 279 N N -0.243 118.537 118.700 0.134 0.000 2.753 279 N HA -0.205 4.535 4.740 -0.000 0.000 0.251 279 N C -1.004 174.483 175.510 -0.038 0.000 1.097 279 N CA 0.808 53.897 53.050 0.064 0.000 0.786 279 N CB -1.920 36.552 38.487 -0.025 0.000 1.137 279 N HN 0.546 nan 8.380 nan 0.000 0.566 280 H N -0.968 118.119 119.070 0.029 0.000 2.529 280 H HA 0.350 4.906 4.556 -0.000 0.000 0.348 280 H C -0.303 175.156 175.328 0.219 0.000 1.152 280 H CA -0.570 55.522 56.048 0.073 0.000 1.202 280 H CB 0.639 30.438 29.762 0.062 0.000 1.562 280 H HN 0.067 nan 8.280 nan 0.000 0.515 281 Y N 2.323 122.783 120.300 0.267 0.000 2.637 281 Y HA 0.052 4.602 4.550 -0.000 0.000 0.350 281 Y C 1.012 177.045 175.900 0.223 0.000 1.069 281 Y CA -0.544 57.736 58.100 0.300 0.000 1.397 281 Y CB 0.298 38.994 38.460 0.393 0.000 1.163 281 Y HN 0.700 nan 8.280 nan 0.000 0.527 282 S N 3.350 119.066 115.700 0.027 0.000 2.501 282 S HA 0.069 4.539 4.470 -0.000 0.000 0.220 282 S C 1.718 176.113 174.600 -0.341 0.000 0.997 282 S CA 0.277 58.418 58.200 -0.099 0.000 0.919 282 S CB -0.116 63.091 63.200 0.012 0.000 0.778 282 S HN 0.680 nan 8.310 nan 0.000 0.523 283 A N 1.343 123.748 122.820 -0.691 0.000 2.238 283 A HA 0.321 4.641 4.320 -0.000 0.000 0.208 283 A C 2.072 179.193 177.584 -0.772 0.000 1.177 283 A CA 0.740 52.348 52.037 -0.716 0.000 0.804 283 A CB -0.868 17.723 19.000 -0.682 0.000 0.823 283 A HN 0.485 nan 8.150 nan 0.000 0.482 284 S N 0.375 115.490 115.700 -0.976 0.000 2.387 284 S HA -0.186 4.284 4.470 -0.000 0.000 0.230 284 S C 2.039 176.510 174.600 -0.215 0.000 1.035 284 S CA 2.487 60.414 58.200 -0.455 0.000 1.014 284 S CB -0.356 62.775 63.200 -0.115 0.000 0.836 284 S HN 0.834 nan 8.310 nan 0.000 0.466 285 T N -2.270 112.174 114.554 -0.185 0.000 3.086 285 T HA 0.146 4.496 4.350 -0.000 0.000 0.250 285 T C 1.272 175.904 174.700 -0.113 0.000 1.074 285 T CA 0.916 62.955 62.100 -0.102 0.000 0.988 285 T CB 0.129 68.962 68.868 -0.059 0.000 0.988 285 T HN 0.474 nan 8.240 nan 0.000 0.530 286 T N -1.557 112.901 114.554 -0.160 0.000 3.043 286 T HA 0.508 4.858 4.350 -0.000 0.000 0.272 286 T C -0.023 174.600 174.700 -0.128 0.000 0.990 286 T CA -0.608 61.413 62.100 -0.133 0.000 0.897 286 T CB -0.009 68.773 68.868 -0.143 0.000 1.111 286 T HN 0.388 nan 8.240 nan 0.000 0.529 287 M N 1.769 121.281 119.600 -0.147 0.000 2.433 287 M HA 0.481 4.961 4.480 -0.000 0.000 0.290 287 M C -1.818 174.418 176.300 -0.108 0.000 1.173 287 M CA -0.670 54.570 55.300 -0.100 0.000 0.905 287 M CB 2.294 34.844 32.600 -0.084 0.000 1.692 287 M HN -0.098 nan 8.290 nan 0.000 0.462 288 D N 1.825 122.187 120.400 -0.063 0.000 2.360 288 D HA 0.165 4.805 4.640 -0.000 0.000 0.242 288 D C -1.087 175.177 176.300 -0.060 0.000 1.184 288 D CA 0.459 54.410 54.000 -0.081 0.000 0.930 288 D CB 0.577 41.394 40.800 0.028 0.000 1.161 288 D HN 0.411 nan 8.370 nan 0.000 0.447 289 Y N 0.825 121.166 120.300 0.069 0.000 2.578 289 Y HA 0.163 4.713 4.550 -0.000 0.000 0.339 289 Y C -1.279 174.672 175.900 0.086 0.000 1.231 289 Y CA -1.139 57.013 58.100 0.086 0.000 1.461 289 Y CB -0.233 38.271 38.460 0.073 0.000 1.323 289 Y HN 0.233 nan 8.280 nan 0.000 0.590 290 P HA 0.092 nan 4.420 nan 0.000 0.276 290 P C -0.832 176.546 177.300 0.130 0.000 1.244 290 P CA -0.567 62.610 63.100 0.129 0.000 0.801 290 P CB 1.138 32.866 31.700 0.047 0.000 1.006 291 S N 1.163 116.906 115.700 0.072 0.000 2.610 291 S HA 0.235 4.705 4.470 -0.000 0.000 0.273 291 S C 1.615 176.215 174.600 -0.000 0.000 1.274 291 S CA -0.768 57.467 58.200 0.058 0.000 1.023 291 S CB 0.220 63.447 63.200 0.046 0.000 0.962 291 S HN 0.341 nan 8.310 nan 0.000 0.523 292 L N 1.833 123.057 121.223 0.002 0.000 2.043 292 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 292 L C 2.843 179.679 176.870 -0.056 0.000 1.075 292 L CA 1.708 56.515 54.840 -0.055 0.000 0.752 292 L CB -1.347 40.718 42.059 0.010 0.000 0.891 292 L HN 1.002 nan 8.230 nan 0.000 0.432 293 G N 0.096 108.883 108.800 -0.021 0.000 2.446 293 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 293 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 293 G C 1.554 176.429 174.900 -0.041 0.000 1.168 293 G CA 0.877 45.963 45.100 -0.023 0.000 0.771 293 G HN 0.223 nan 8.290 nan 0.000 0.551 294 L N 0.325 121.526 121.223 -0.038 0.000 2.083 294 L HA 0.113 4.453 4.340 -0.000 0.000 0.209 294 L C 2.913 179.733 176.870 -0.084 0.000 1.083 294 L CA 1.503 56.315 54.840 -0.046 0.000 0.752 294 L CB -0.335 41.709 42.059 -0.025 0.000 0.899 294 L HN 0.255 nan 8.230 nan 0.000 0.433 295 M N -1.640 117.888 119.600 -0.121 0.000 2.086 295 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 295 M C 2.037 178.243 176.300 -0.157 0.000 1.067 295 M CA 2.307 57.496 55.300 -0.184 0.000 1.116 295 M CB -0.762 31.655 32.600 -0.304 0.000 1.348 295 M HN 0.235 nan 8.290 nan 0.000 0.407 296 T N -0.104 114.377 114.554 -0.122 0.000 2.652 296 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 296 T C 1.624 176.272 174.700 -0.088 0.000 1.039 296 T CA 1.783 63.826 62.100 -0.095 0.000 1.153 296 T CB -0.401 68.431 68.868 -0.060 0.000 0.863 296 T HN 0.498 nan 8.240 nan 0.000 0.428 297 E N 0.711 120.866 120.200 -0.074 0.000 2.049 297 E HA -0.249 4.101 4.350 -0.000 0.000 0.198 297 E C 2.107 178.657 176.600 -0.083 0.000 1.007 297 E CA 1.197 57.557 56.400 -0.067 0.000 0.809 297 E CB 0.071 29.739 29.700 -0.053 0.000 0.749 297 E HN 0.207 nan 8.360 nan 0.000 0.450 298 K N 0.285 120.625 120.400 -0.099 0.000 2.062 298 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 298 K C 2.372 178.885 176.600 -0.145 0.000 1.051 298 K CA 0.557 56.775 56.287 -0.115 0.000 0.941 298 K CB -0.440 31.989 32.500 -0.118 0.000 0.719 298 K HN 0.269 nan 8.250 nan 0.000 0.440 299 L N 0.895 122.024 121.223 -0.156 0.000 2.043 299 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 299 L C 2.697 179.474 176.870 -0.155 0.000 1.075 299 L CA 1.362 56.096 54.840 -0.176 0.000 0.752 299 L CB -0.509 41.447 42.059 -0.171 0.000 0.891 299 L HN 0.169 nan 8.230 nan 0.000 0.432 300 S N -0.890 114.738 115.700 -0.120 0.000 2.355 300 S HA -0.262 4.208 4.470 -0.000 0.000 0.222 300 S C 1.992 176.533 174.600 -0.098 0.000 1.031 300 S CA 1.526 59.667 58.200 -0.098 0.000 0.993 300 S CB -0.135 63.020 63.200 -0.076 0.000 0.859 300 S HN 0.452 nan 8.310 nan 0.000 0.453 301 Q N -0.113 119.628 119.800 -0.098 0.000 2.124 301 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 301 Q C 1.155 177.091 176.000 -0.108 0.000 0.977 301 Q CA 1.160 56.910 55.803 -0.089 0.000 0.850 301 Q CB 0.028 28.717 28.738 -0.082 0.000 0.901 301 Q HN 0.280 nan 8.270 nan 0.000 0.429 302 K N 0.332 120.641 120.400 -0.152 0.000 2.374 302 K HA 0.051 4.371 4.320 -0.000 0.000 0.196 302 K C -0.069 176.401 176.600 -0.216 0.000 1.023 302 K CA 0.045 56.206 56.287 -0.210 0.000 1.103 302 K CB 0.145 32.464 32.500 -0.301 0.000 0.848 302 K HN 0.235 nan 8.250 nan 0.000 0.528 303 N N 1.187 119.796 118.700 -0.152 0.000 2.708 303 N HA -0.180 4.560 4.740 -0.000 0.000 0.255 303 N C -1.361 174.077 175.510 -0.120 0.000 1.046 303 N CA 0.359 53.346 53.050 -0.106 0.000 0.715 303 N CB -1.178 37.278 38.487 -0.051 0.000 0.895 303 N HN 0.234 nan 8.380 nan 0.000 0.545 304 I N 0.394 120.834 120.570 -0.216 0.000 2.465 304 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 304 I C -0.277 175.733 176.117 -0.179 0.000 1.014 304 I CA -0.906 60.227 61.300 -0.279 0.000 1.093 304 I CB 1.687 39.404 38.000 -0.471 0.000 1.267 304 I HN 0.114 nan 8.210 nan 0.000 0.431 305 N N 6.205 124.831 118.700 -0.124 0.000 2.437 305 N HA 0.313 5.053 4.740 -0.000 0.000 0.259 305 N C -0.882 174.579 175.510 -0.082 0.000 0.983 305 N CA -0.550 52.447 53.050 -0.087 0.000 0.937 305 N CB 2.136 40.594 38.487 -0.049 0.000 1.122 305 N HN 0.335 nan 8.380 nan 0.000 0.499 306 L N 3.725 124.864 121.223 -0.139 0.000 2.305 306 L HA 0.491 4.831 4.340 -0.000 0.000 0.281 306 L C -0.523 176.214 176.870 -0.223 0.000 1.085 306 L CA -0.110 54.593 54.840 -0.227 0.000 0.813 306 L CB 0.391 42.208 42.059 -0.403 0.000 1.157 306 L HN 0.417 nan 8.230 nan 0.000 0.436 307 I N 5.483 125.952 120.570 -0.169 0.000 2.418 307 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 307 I C -0.983 175.099 176.117 -0.058 0.000 1.008 307 I CA -0.458 60.805 61.300 -0.062 0.000 1.104 307 I CB 1.194 39.230 38.000 0.060 0.000 1.264 307 I HN 0.396 nan 8.210 nan 0.000 0.438 308 F N 4.964 125.010 119.950 0.160 0.000 2.421 308 F HA 0.428 4.955 4.527 -0.000 0.000 0.358 308 F C 0.782 176.671 175.800 0.148 0.000 1.115 308 F CA -0.414 57.696 58.000 0.183 0.000 1.160 308 F CB 1.190 40.278 39.000 0.146 0.000 1.123 308 F HN 0.458 nan 8.300 nan 0.000 0.508 309 A N 4.873 127.882 122.820 0.315 0.000 2.801 309 A HA 0.621 4.941 4.320 -0.000 0.000 0.344 309 A C -0.504 177.160 177.584 0.133 0.000 1.322 309 A CA -0.519 51.639 52.037 0.202 0.000 0.913 309 A CB -0.311 18.804 19.000 0.192 0.000 1.140 309 A HN 0.621 nan 8.150 nan 0.000 0.487 310 V N 0.021 120.008 119.914 0.120 0.000 2.994 310 V HA 0.879 4.999 4.120 -0.000 0.000 0.318 310 V C 0.351 176.501 176.094 0.093 0.000 1.085 310 V CA -0.143 62.194 62.300 0.063 0.000 0.998 310 V CB 1.176 33.001 31.823 0.003 0.000 1.063 310 V HN 0.768 nan 8.190 nan 0.000 0.447 311 T N -1.077 113.529 114.554 0.087 0.000 2.828 311 T HA 0.239 4.589 4.350 -0.000 0.000 0.290 311 T C 0.920 175.676 174.700 0.094 0.000 1.019 311 T CA 0.406 62.556 62.100 0.082 0.000 1.031 311 T CB 1.039 69.947 68.868 0.066 0.000 1.001 311 T HN 0.948 nan 8.240 nan 0.000 0.531 312 E N 1.387 121.632 120.200 0.075 0.000 2.118 312 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 312 E C 1.758 178.397 176.600 0.065 0.000 0.992 312 E CA 1.681 58.121 56.400 0.068 0.000 0.804 312 E CB -0.345 29.386 29.700 0.051 0.000 0.741 312 E HN 0.816 nan 8.360 nan 0.000 0.458 313 N N 0.654 119.392 118.700 0.063 0.000 2.453 313 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 313 N C 1.562 177.109 175.510 0.062 0.000 1.041 313 N CA 1.545 54.627 53.050 0.052 0.000 0.900 313 N CB -0.004 38.510 38.487 0.045 0.000 0.961 313 N HN 0.197 nan 8.380 nan 0.000 0.443 314 V N -3.726 116.253 119.914 0.108 0.000 3.166 314 V HA 0.300 4.420 4.120 -0.000 0.000 0.332 314 V C 1.632 177.850 176.094 0.205 0.000 1.434 314 V CA -0.435 61.952 62.300 0.145 0.000 1.121 314 V CB -0.175 31.808 31.823 0.266 0.000 1.062 314 V HN -0.018 nan 8.190 nan 0.000 0.489 315 V N 2.072 122.075 119.914 0.148 0.000 2.427 315 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 315 V C 2.174 178.325 176.094 0.095 0.000 1.051 315 V CA 2.962 65.353 62.300 0.151 0.000 1.048 315 V CB -0.505 31.383 31.823 0.109 0.000 0.666 315 V HN 0.763 nan 8.190 nan 0.000 0.456 316 N N -0.254 118.464 118.700 0.030 0.000 2.270 316 N HA -0.135 4.605 4.740 -0.000 0.000 0.181 316 N C 1.652 177.094 175.510 -0.114 0.000 1.016 316 N CA 1.227 54.261 53.050 -0.028 0.000 0.870 316 N CB -0.183 38.281 38.487 -0.038 0.000 0.979 316 N HN 0.429 nan 8.380 nan 0.000 0.431 317 L N 0.136 121.260 121.223 -0.166 0.000 2.017 317 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 317 L C 1.394 177.951 176.870 -0.521 0.000 1.073 317 L CA 1.759 56.353 54.840 -0.411 0.000 0.745 317 L CB -0.645 41.144 42.059 -0.450 0.000 0.894 317 L HN 0.171 nan 8.230 nan 0.000 0.432 318 Y N -0.533 119.687 120.300 -0.134 0.000 2.395 318 Y HA -0.064 4.486 4.550 -0.000 0.000 0.293 318 Y C 2.670 178.490 175.900 -0.134 0.000 1.123 318 Y CA 1.021 59.013 58.100 -0.180 0.000 1.227 318 Y CB -0.392 37.904 38.460 -0.272 0.000 1.012 318 Y HN 0.318 nan 8.280 nan 0.000 0.552 319 Q N 0.051 119.888 119.800 0.061 0.000 2.096 319 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 319 Q C 1.726 177.727 176.000 0.001 0.000 0.982 319 Q CA 1.694 57.530 55.803 0.055 0.000 0.850 319 Q CB -0.177 28.584 28.738 0.038 0.000 0.901 319 Q HN 0.450 nan 8.270 nan 0.000 0.422 320 N N -0.562 118.071 118.700 -0.111 0.000 2.188 320 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 320 N C 1.379 176.819 175.510 -0.117 0.000 1.018 320 N CA 1.076 54.031 53.050 -0.160 0.000 0.858 320 N CB -0.279 38.033 38.487 -0.290 0.000 0.989 320 N HN 0.285 nan 8.380 nan 0.000 0.426 321 Y N 0.786 121.035 120.300 -0.085 0.000 2.293 321 Y HA -0.002 4.548 4.550 -0.000 0.000 0.291 321 Y C 2.684 178.609 175.900 0.042 0.000 1.137 321 Y CA 0.457 58.531 58.100 -0.043 0.000 1.202 321 Y CB -0.764 37.637 38.460 -0.098 0.000 0.990 321 Y HN 0.017 nan 8.280 nan 0.000 0.537 322 S N -0.230 115.600 115.700 0.217 0.000 2.382 322 S HA -0.197 4.273 4.470 -0.000 0.000 0.228 322 S C 1.873 176.565 174.600 0.154 0.000 1.027 322 S CA 1.381 59.731 58.200 0.250 0.000 0.991 322 S CB -0.190 63.163 63.200 0.254 0.000 0.823 322 S HN 0.551 nan 8.310 nan 0.000 0.469 323 E N 0.270 120.531 120.200 0.101 0.000 2.204 323 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 323 E C 1.573 178.212 176.600 0.065 0.000 0.990 323 E CA 0.851 57.290 56.400 0.065 0.000 0.821 323 E CB -0.114 29.607 29.700 0.035 0.000 0.750 323 E HN 0.499 nan 8.360 nan 0.000 0.477 324 L N 0.391 121.668 121.223 0.090 0.000 2.567 324 L HA 0.163 4.503 4.340 -0.000 0.000 0.225 324 L C 0.691 177.603 176.870 0.071 0.000 1.119 324 L CA 0.137 55.027 54.840 0.082 0.000 0.871 324 L CB 0.373 42.501 42.059 0.115 0.000 1.036 324 L HN 0.029 nan 8.230 nan 0.000 0.459 325 I N 0.755 121.377 120.570 0.086 0.000 2.668 325 I HA 0.272 4.442 4.170 -0.000 0.000 0.276 325 I C -2.382 173.763 176.117 0.047 0.000 1.139 325 I CA -1.820 59.510 61.300 0.051 0.000 1.133 325 I CB 1.028 39.059 38.000 0.053 0.000 1.327 325 I HN -0.223 nan 8.210 nan 0.000 0.520 326 P HA 0.055 nan 4.420 nan 0.000 0.265 326 P C 1.075 178.379 177.300 0.008 0.000 1.187 326 P CA 0.935 64.048 63.100 0.021 0.000 0.766 326 P CB 0.698 32.402 31.700 0.007 0.000 0.820 327 G N 1.264 110.073 108.800 0.015 0.000 2.234 327 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.235 327 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.235 327 G C 0.293 175.199 174.900 0.011 0.000 0.997 327 G CA 0.108 45.209 45.100 0.001 0.000 0.623 327 G HN 0.620 nan 8.290 nan 0.000 0.514 328 T N 1.986 116.563 114.554 0.037 0.000 2.910 328 T HA 0.566 4.916 4.350 -0.000 0.000 0.293 328 T C 0.606 175.378 174.700 0.120 0.000 1.015 328 T CA 0.785 62.921 62.100 0.060 0.000 1.094 328 T CB 1.588 70.536 68.868 0.133 0.000 0.968 328 T HN 1.030 nan 8.240 nan 0.000 0.521 329 T N -1.153 113.476 114.554 0.125 0.000 2.916 329 T HA 0.770 5.120 4.350 -0.000 0.000 0.292 329 T C -0.877 173.973 174.700 0.251 0.000 1.064 329 T CA -0.797 61.399 62.100 0.160 0.000 1.011 329 T CB 1.395 70.325 68.868 0.105 0.000 1.152 329 T HN 0.340 nan 8.240 nan 0.000 0.510 330 V N 0.436 120.493 119.914 0.238 0.000 2.686 330 V HA 0.860 4.980 4.120 -0.000 0.000 0.306 330 V C 0.369 176.580 176.094 0.194 0.000 1.065 330 V CA -0.523 61.947 62.300 0.283 0.000 0.894 330 V CB 1.755 33.748 31.823 0.283 0.000 1.004 330 V HN 1.407 nan 8.190 nan 0.000 0.424 331 G N 1.976 110.891 108.800 0.192 0.000 2.612 331 G HA2 0.621 4.581 3.960 -0.000 0.000 0.298 331 G HA3 0.621 4.581 3.960 -0.000 0.000 0.298 331 G C -1.387 173.594 174.900 0.136 0.000 1.336 331 G CA -0.695 44.491 45.100 0.142 0.000 0.953 331 G HN 0.517 nan 8.290 nan 0.000 0.482 332 V N 1.605 121.584 119.914 0.109 0.000 2.455 332 V HA 0.233 4.353 4.120 -0.000 0.000 0.273 332 V C 0.293 176.443 176.094 0.094 0.000 1.045 332 V CA -0.439 61.920 62.300 0.099 0.000 0.976 332 V CB 0.999 32.871 31.823 0.082 0.000 0.993 332 V HN 0.652 nan 8.190 nan 0.000 0.475 333 L N 7.015 128.295 121.223 0.095 0.000 2.319 333 L HA 0.648 4.988 4.340 -0.000 0.000 0.280 333 L C 0.314 177.235 176.870 0.086 0.000 1.099 333 L CA 1.140 56.035 54.840 0.091 0.000 0.828 333 L CB 0.927 43.036 42.059 0.084 0.000 1.150 333 L HN 0.909 nan 8.230 nan 0.000 0.442 334 S N 3.703 119.460 115.700 0.095 0.000 2.757 334 S HA 0.392 4.862 4.470 -0.000 0.000 0.285 334 S C 0.651 175.342 174.600 0.152 0.000 1.196 334 S CA -0.631 57.632 58.200 0.105 0.000 0.856 334 S CB 0.605 63.854 63.200 0.081 0.000 1.212 334 S HN 0.622 nan 8.310 nan 0.000 0.516 335 M N 1.053 120.760 119.600 0.179 0.000 2.296 335 M HA 0.064 4.544 4.480 -0.000 0.000 0.265 335 M C 0.275 176.708 176.300 0.220 0.000 1.064 335 M CA 1.148 56.627 55.300 0.299 0.000 1.109 335 M CB -0.459 32.239 32.600 0.163 0.000 1.396 335 M HN 0.632 nan 8.290 nan 0.000 0.430 336 D N 0.688 121.164 120.400 0.128 0.000 2.365 336 D HA 0.068 4.708 4.640 -0.000 0.000 0.237 336 D C 0.441 176.791 176.300 0.083 0.000 1.190 336 D CA 0.005 54.062 54.000 0.094 0.000 0.867 336 D CB 0.848 41.687 40.800 0.066 0.000 1.050 336 D HN 0.146 nan 8.370 nan 0.000 0.491 337 S N 1.422 117.166 115.700 0.073 0.000 2.597 337 S HA 0.027 4.497 4.470 -0.000 0.000 0.224 337 S C 1.593 176.218 174.600 0.041 0.000 0.955 337 S CA -0.369 57.862 58.200 0.052 0.000 0.933 337 S CB 0.201 63.416 63.200 0.025 0.000 0.788 337 S HN 0.249 nan 8.310 nan 0.000 0.488 338 S N 3.258 118.984 115.700 0.043 0.000 2.353 338 S HA -0.176 4.294 4.470 -0.000 0.000 0.222 338 S C 1.870 176.494 174.600 0.041 0.000 1.035 338 S CA 1.478 59.700 58.200 0.037 0.000 1.025 338 S CB -0.720 62.501 63.200 0.036 0.000 0.902 338 S HN 0.764 nan 8.310 nan 0.000 0.440 339 N N 0.697 119.427 118.700 0.050 0.000 2.069 339 N HA -0.123 4.617 4.740 -0.000 0.000 0.191 339 N C 1.656 177.204 175.510 0.064 0.000 1.031 339 N CA 1.582 54.667 53.050 0.058 0.000 0.852 339 N CB -0.069 38.457 38.487 0.065 0.000 1.018 339 N HN 0.212 nan 8.380 nan 0.000 0.423 340 V N 1.263 121.217 119.914 0.067 0.000 2.488 340 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 340 V C 2.261 178.388 176.094 0.055 0.000 1.046 340 V CA 0.779 63.124 62.300 0.075 0.000 1.053 340 V CB -0.314 31.561 31.823 0.086 0.000 0.679 340 V HN 0.250 nan 8.190 nan 0.000 0.458 341 L N -0.225 121.020 121.223 0.036 0.000 2.083 341 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 341 L C 2.524 179.411 176.870 0.028 0.000 1.083 341 L CA 1.691 56.542 54.840 0.018 0.000 0.752 341 L CB -1.263 40.798 42.059 0.004 0.000 0.899 341 L HN 0.304 nan 8.230 nan 0.000 0.433 342 Q N -0.518 119.304 119.800 0.036 0.000 2.135 342 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 342 Q C 2.353 178.385 176.000 0.052 0.000 0.981 342 Q CA 1.346 57.173 55.803 0.042 0.000 0.856 342 Q CB -0.273 28.491 28.738 0.043 0.000 0.902 342 Q HN 0.488 nan 8.270 nan 0.000 0.425 343 L N -0.113 121.145 121.223 0.059 0.000 2.131 343 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 343 L C 2.196 179.106 176.870 0.067 0.000 1.092 343 L CA 0.521 55.401 54.840 0.067 0.000 0.759 343 L CB -0.421 41.686 42.059 0.079 0.000 0.903 343 L HN 0.190 nan 8.230 nan 0.000 0.435 344 I N -0.713 119.893 120.570 0.061 0.000 2.353 344 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 344 I C 2.541 178.706 176.117 0.081 0.000 1.119 344 I CA 1.160 62.498 61.300 0.064 0.000 1.417 344 I CB -0.742 37.279 38.000 0.035 0.000 1.078 344 I HN 0.053 nan 8.210 nan 0.000 0.421 345 V N 1.123 121.075 119.914 0.064 0.000 2.307 345 V HA -0.258 3.861 4.120 -0.000 0.000 0.245 345 V C 2.220 178.386 176.094 0.120 0.000 1.045 345 V CA 1.824 64.172 62.300 0.080 0.000 1.024 345 V CB -0.629 31.222 31.823 0.047 0.000 0.651 345 V HN 0.310 nan 8.190 nan 0.000 0.449 346 D N 0.533 120.985 120.400 0.087 0.000 2.123 346 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 346 D C 2.215 178.561 176.300 0.077 0.000 0.992 346 D CA 1.766 55.811 54.000 0.076 0.000 0.833 346 D CB -0.359 40.476 40.800 0.058 0.000 0.954 346 D HN 0.449 nan 8.370 nan 0.000 0.455 347 A N 0.058 122.927 122.820 0.082 0.000 1.902 347 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 347 A C 2.202 179.830 177.584 0.074 0.000 1.181 347 A CA 1.273 53.348 52.037 0.063 0.000 0.623 347 A CB -1.073 17.967 19.000 0.066 0.000 0.818 347 A HN 0.349 nan 8.150 nan 0.000 0.443 348 Y N 0.819 121.128 120.300 0.015 0.000 2.293 348 Y HA -0.016 4.534 4.550 -0.000 0.000 0.291 348 Y C 2.290 178.215 175.900 0.041 0.000 1.137 348 Y CA 1.220 59.338 58.100 0.031 0.000 1.202 348 Y CB -0.476 38.014 38.460 0.050 0.000 0.990 348 Y HN 0.247 nan 8.280 nan 0.000 0.537 349 G N -0.364 108.512 108.800 0.127 0.000 2.679 349 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.212 349 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.212 349 G C 1.472 176.355 174.900 -0.028 0.000 1.137 349 G CA 0.399 45.534 45.100 0.059 0.000 0.787 349 G HN 0.382 nan 8.290 nan 0.000 0.534 350 K N -0.409 119.950 120.400 -0.068 0.000 2.361 350 K HA 0.257 4.577 4.320 -0.000 0.000 0.194 350 K C 0.392 176.890 176.600 -0.169 0.000 1.032 350 K CA -0.267 55.967 56.287 -0.088 0.000 1.048 350 K CB 0.560 33.023 32.500 -0.062 0.000 0.842 350 K HN 0.271 nan 8.250 nan 0.000 0.526 351 I N 3.237 123.637 120.570 -0.284 0.000 2.587 351 I HA -0.013 4.157 4.170 -0.000 0.000 0.284 351 I C 0.251 176.073 176.117 -0.492 0.000 1.134 351 I CA 0.168 61.190 61.300 -0.463 0.000 1.410 351 I CB 0.173 37.733 38.000 -0.735 0.000 1.392 351 I HN -0.039 nan 8.210 nan 0.000 0.545 352 R N 4.567 124.835 120.500 -0.387 0.000 2.778 352 R HA 0.599 4.939 4.340 -0.000 0.000 0.277 352 R C -0.417 175.737 176.300 -0.244 0.000 0.977 352 R CA -0.664 55.291 56.100 -0.241 0.000 0.950 352 R CB 2.175 32.404 30.300 -0.118 0.000 1.165 352 R HN 0.745 nan 8.270 nan 0.000 0.474 353 S N 0.345 116.010 115.700 -0.059 0.000 2.677 353 S HA 0.709 5.179 4.470 -0.000 0.000 0.304 353 S C -0.613 174.042 174.600 0.090 0.000 1.108 353 S CA -0.914 57.314 58.200 0.047 0.000 0.944 353 S CB 2.327 65.677 63.200 0.250 0.000 1.127 353 S HN 0.548 nan 8.310 nan 0.000 0.511 354 K N -0.372 120.102 120.400 0.123 0.000 2.385 354 K HA 0.709 5.029 4.320 -0.000 0.000 0.248 354 K C -1.675 175.015 176.600 0.150 0.000 0.955 354 K CA -1.105 55.247 56.287 0.108 0.000 0.816 354 K CB 1.976 34.512 32.500 0.059 0.000 1.250 354 K HN 0.372 nan 8.250 nan 0.000 0.434 355 V N 1.836 121.810 119.914 0.100 0.000 2.239 355 V HA 0.212 4.332 4.120 -0.000 0.000 0.267 355 V C -0.631 175.476 176.094 0.023 0.000 1.056 355 V CA -0.497 61.820 62.300 0.028 0.000 0.830 355 V CB 0.389 32.239 31.823 0.045 0.000 1.090 355 V HN 0.889 nan 8.190 nan 0.000 0.459 356 E N 4.545 124.720 120.200 -0.042 0.000 2.092 356 E HA 0.491 4.841 4.350 -0.000 0.000 0.271 356 E C -0.713 175.768 176.600 -0.198 0.000 0.919 356 E CA -0.596 55.744 56.400 -0.100 0.000 0.760 356 E CB 1.016 30.685 29.700 -0.052 0.000 1.106 356 E HN 0.605 nan 8.360 nan 0.000 0.408 357 L N 4.418 125.420 121.223 -0.368 0.000 2.426 357 L HA 0.239 4.579 4.340 -0.000 0.000 0.271 357 L C 0.307 176.996 176.870 -0.302 0.000 1.169 357 L CA 0.176 54.770 54.840 -0.409 0.000 0.836 357 L CB 0.536 42.180 42.059 -0.692 0.000 1.112 357 L HN 0.625 nan 8.230 nan 0.000 0.465 358 E N 1.505 121.596 120.200 -0.182 0.000 2.314 358 E HA 0.625 4.975 4.350 -0.000 0.000 0.272 358 E C -1.599 174.983 176.600 -0.030 0.000 0.884 358 E CA -0.992 55.340 56.400 -0.113 0.000 0.753 358 E CB 2.201 31.863 29.700 -0.064 0.000 1.213 358 E HN 0.178 nan 8.360 nan 0.000 0.432 359 V N 2.159 122.075 119.914 0.003 0.000 2.472 359 V HA 0.516 4.636 4.120 -0.000 0.000 0.290 359 V C -0.099 176.037 176.094 0.069 0.000 1.037 359 V CA -0.725 61.626 62.300 0.084 0.000 0.908 359 V CB 1.125 33.002 31.823 0.090 0.000 0.985 359 V HN 0.620 nan 8.190 nan 0.000 0.454 360 R N 2.572 123.142 120.500 0.118 0.000 2.621 360 R HA 0.465 4.805 4.340 -0.000 0.000 0.292 360 R C -0.866 175.511 176.300 0.128 0.000 0.969 360 R CA -0.726 55.431 56.100 0.094 0.000 0.887 360 R CB 1.500 31.849 30.300 0.082 0.000 1.180 360 R HN 0.831 nan 8.270 nan 0.000 0.450 361 D N 1.374 121.825 120.400 0.084 0.000 2.800 361 D HA -0.183 4.457 4.640 -0.000 0.000 0.232 361 D C -0.546 175.813 176.300 0.099 0.000 1.137 361 D CA 0.662 54.717 54.000 0.092 0.000 0.718 361 D CB -0.745 40.121 40.800 0.111 0.000 1.084 361 D HN 0.184 nan 8.370 nan 0.000 0.432 362 L N 1.057 122.285 121.223 0.008 0.000 2.360 362 L HA 0.327 4.667 4.340 -0.000 0.000 0.276 362 L C -1.790 175.042 176.870 -0.064 0.000 1.121 362 L CA -0.854 53.903 54.840 -0.137 0.000 0.845 362 L CB 0.322 42.245 42.059 -0.226 0.000 1.143 362 L HN -0.229 nan 8.230 nan 0.000 0.452 363 P HA 0.030 nan 4.420 nan 0.000 0.267 363 P C 0.222 177.513 177.300 -0.014 0.000 1.200 363 P CA -0.084 63.028 63.100 0.020 0.000 0.772 363 P CB 0.636 32.395 31.700 0.098 0.000 0.855 364 E N 1.752 121.948 120.200 -0.007 0.000 2.160 364 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 364 E C 1.062 177.646 176.600 -0.026 0.000 0.991 364 E CA 1.739 58.127 56.400 -0.019 0.000 0.810 364 E CB -0.244 29.446 29.700 -0.017 0.000 0.742 364 E HN 0.418 nan 8.360 nan 0.000 0.466 365 E N -0.537 119.649 120.200 -0.024 0.000 2.371 365 E HA 0.134 4.484 4.350 -0.000 0.000 0.194 365 E C -0.055 176.537 176.600 -0.012 0.000 1.012 365 E CA 0.175 56.551 56.400 -0.040 0.000 0.860 365 E CB 0.132 29.772 29.700 -0.099 0.000 0.811 365 E HN 0.247 nan 8.360 nan 0.000 0.502 366 L N 1.015 122.240 121.223 0.004 0.000 2.325 366 L HA 0.386 4.726 4.340 -0.000 0.000 0.279 366 L C -0.055 176.778 176.870 -0.062 0.000 1.054 366 L CA -0.759 54.078 54.840 -0.005 0.000 0.804 366 L CB 1.426 43.477 42.059 -0.013 0.000 1.200 366 L HN -0.022 nan 8.230 nan 0.000 0.436 367 S N 3.207 118.876 115.700 -0.052 0.000 2.548 367 S HA 0.820 5.290 4.470 -0.000 0.000 0.286 367 S C -0.879 173.674 174.600 -0.079 0.000 1.098 367 S CA -0.920 57.244 58.200 -0.061 0.000 0.930 367 S CB 1.981 65.161 63.200 -0.034 0.000 1.070 367 S HN 0.431 nan 8.310 nan 0.000 0.480 368 L N 1.948 123.119 121.223 -0.087 0.000 2.341 368 L HA 0.827 5.167 4.340 -0.000 0.000 0.267 368 L C -0.182 176.586 176.870 -0.170 0.000 1.009 368 L CA -0.687 54.044 54.840 -0.182 0.000 0.819 368 L CB 2.405 44.329 42.059 -0.225 0.000 1.323 368 L HN 1.000 nan 8.230 nan 0.000 0.425 369 S N 0.163 115.654 115.700 -0.348 0.000 2.549 369 S HA 0.798 5.268 4.470 -0.000 0.000 0.280 369 S C -1.177 173.165 174.600 -0.430 0.000 1.109 369 S CA -0.713 57.368 58.200 -0.199 0.000 0.905 369 S CB 1.710 64.859 63.200 -0.085 0.000 1.081 369 S HN 0.284 nan 8.310 nan 0.000 0.477 370 F N 1.091 121.022 119.950 -0.031 0.000 2.529 370 F HA 0.548 5.075 4.527 -0.000 0.000 0.320 370 F C -0.219 175.602 175.800 0.035 0.000 1.118 370 F CA -0.766 57.232 58.000 -0.003 0.000 0.915 370 F CB 2.077 41.079 39.000 0.003 0.000 1.161 370 F HN 0.494 nan 8.300 nan 0.000 0.445 371 N N 2.183 121.003 118.700 0.200 0.000 2.443 371 N HA 0.624 5.364 4.740 -0.000 0.000 0.269 371 N C -0.927 174.680 175.510 0.163 0.000 0.985 371 N CA -0.526 52.607 53.050 0.139 0.000 0.921 371 N CB 1.954 40.469 38.487 0.048 0.000 1.195 371 N HN 0.679 nan 8.380 nan 0.000 0.492 372 A N 1.405 124.303 122.820 0.129 0.000 2.312 372 A HA 0.715 5.035 4.320 -0.000 0.000 0.326 372 A C -0.220 177.262 177.584 -0.171 0.000 1.172 372 A CA -0.369 51.640 52.037 -0.047 0.000 0.821 372 A CB 0.547 19.598 19.000 0.086 0.000 1.166 372 A HN 0.438 nan 8.150 nan 0.000 0.493 373 T N 2.354 116.707 114.554 -0.335 0.000 2.934 373 T HA 0.396 4.746 4.350 -0.000 0.000 0.328 373 T C 0.039 174.585 174.700 -0.258 0.000 1.068 373 T CA -0.347 61.620 62.100 -0.223 0.000 1.018 373 T CB 0.009 68.779 68.868 -0.164 0.000 1.009 373 T HN 0.751 nan 8.240 nan 0.000 0.471 374 c N 1.945 120.440 118.600 -0.176 0.000 2.062 374 c HA 0.423 4.993 4.570 -0.000 0.000 0.333 374 c C 2.460 176.498 174.090 -0.087 0.000 2.881 374 c CA -0.761 55.485 56.329 -0.138 0.000 1.825 374 c CB -0.573 41.884 42.510 -0.088 0.000 2.184 374 c HN 0.854 nan 8.230 nan 0.000 0.359 375 L N 2.163 123.354 121.223 -0.054 0.000 2.093 375 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 375 L C 2.233 179.085 176.870 -0.031 0.000 1.085 375 L CA 1.560 56.380 54.840 -0.034 0.000 0.755 375 L CB -0.829 41.220 42.059 -0.017 0.000 0.904 375 L HN 0.762 nan 8.230 nan 0.000 0.435 376 N N -0.477 118.205 118.700 -0.031 0.000 2.571 376 N HA -0.202 4.538 4.740 -0.000 0.000 0.189 376 N C 0.153 175.645 175.510 -0.029 0.000 1.154 376 N CA 0.466 53.501 53.050 -0.025 0.000 0.907 376 N CB -0.701 37.773 38.487 -0.022 0.000 0.977 376 N HN 0.274 nan 8.380 nan 0.000 0.449 377 N N 0.424 119.100 118.700 -0.041 0.000 2.735 377 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 377 N C -1.263 174.224 175.510 -0.038 0.000 1.083 377 N CA 0.820 53.845 53.050 -0.042 0.000 0.703 377 N CB -1.390 37.078 38.487 -0.031 0.000 1.005 377 N HN 0.663 nan 8.380 nan 0.000 0.550 378 E N -0.041 120.135 120.200 -0.040 0.000 2.176 378 E HA 0.389 4.739 4.350 -0.000 0.000 0.267 378 E C -0.200 176.377 176.600 -0.037 0.000 0.893 378 E CA -0.775 55.606 56.400 -0.032 0.000 0.761 378 E CB 2.130 31.817 29.700 -0.023 0.000 1.133 378 E HN -0.092 nan 8.360 nan 0.000 0.409 379 V N 5.254 125.150 119.914 -0.030 0.000 2.415 379 V HA 0.133 4.253 4.120 -0.000 0.000 0.267 379 V C 0.123 176.210 176.094 -0.011 0.000 1.042 379 V CA 0.169 62.454 62.300 -0.026 0.000 1.000 379 V CB -0.221 31.591 31.823 -0.019 0.000 1.015 379 V HN 0.556 nan 8.190 nan 0.000 0.478 380 I N 8.325 128.891 120.570 -0.005 0.000 2.328 380 I HA 0.349 4.519 4.170 -0.000 0.000 0.287 380 I C -2.266 173.871 176.117 0.033 0.000 1.012 380 I CA -1.995 59.311 61.300 0.011 0.000 1.195 380 I CB 1.806 39.812 38.000 0.010 0.000 1.350 380 I HN 0.410 nan 8.210 nan 0.000 0.464 381 P HA 0.134 nan 4.420 nan 0.000 0.272 381 P C 0.770 178.106 177.300 0.060 0.000 1.223 381 P CA 0.256 63.383 63.100 0.046 0.000 0.784 381 P CB 0.724 32.441 31.700 0.027 0.000 0.923 382 G N 0.159 109.011 108.800 0.087 0.000 2.179 382 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.257 382 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.257 382 G C -0.476 174.477 174.900 0.089 0.000 1.010 382 G CA 0.054 45.209 45.100 0.092 0.000 0.736 382 G HN 0.571 nan 8.290 nan 0.000 0.513 383 L N -0.294 120.998 121.223 0.115 0.000 2.385 383 L HA 0.805 5.145 4.340 -0.000 0.000 0.273 383 L C 0.254 177.206 176.870 0.137 0.000 0.990 383 L CA -0.889 54.004 54.840 0.089 0.000 0.821 383 L CB 1.481 43.587 42.059 0.078 0.000 1.279 383 L HN 0.231 nan 8.230 nan 0.000 0.412 384 K N 2.001 122.397 120.400 -0.006 0.000 3.084 384 K HA 0.535 4.855 4.320 -0.000 0.000 0.210 384 K C -1.002 175.523 176.600 -0.125 0.000 1.137 384 K CA -0.194 55.979 56.287 -0.190 0.000 1.010 384 K CB 0.386 32.385 32.500 -0.835 0.000 0.806 384 K HN 0.490 nan 8.250 nan 0.000 0.460 385 S N -0.470 115.322 115.700 0.154 0.000 2.562 385 S HA 0.476 4.946 4.470 -0.000 0.000 0.274 385 S C -0.647 174.049 174.600 0.159 0.000 1.160 385 S CA -0.794 57.483 58.200 0.129 0.000 0.933 385 S CB 0.785 63.990 63.200 0.009 0.000 1.100 385 S HN 0.278 nan 8.310 nan 0.000 0.468 386 c N 3.278 121.977 118.600 0.165 0.000 2.529 386 c HA 0.860 5.430 4.570 -0.000 0.000 0.329 386 c C -0.039 174.082 174.090 0.052 0.000 1.194 386 c CA -0.568 55.801 56.329 0.067 0.000 1.779 386 c CB 1.072 43.587 42.510 0.009 0.000 2.322 386 c HN 0.993 nan 8.230 nan 0.000 0.500 387 M N 0.738 120.354 119.600 0.026 0.000 2.658 387 M HA 0.624 5.104 4.480 -0.000 0.000 0.295 387 M C 0.554 176.862 176.300 0.014 0.000 1.248 387 M CA 0.204 55.517 55.300 0.021 0.000 0.843 387 M CB 1.862 34.467 32.600 0.008 0.000 1.749 387 M HN 0.960 nan 8.290 nan 0.000 0.464 388 G N 1.338 110.143 108.800 0.009 0.000 2.248 388 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.263 388 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.263 388 G C -1.180 173.734 174.900 0.023 0.000 1.082 388 G CA -0.525 44.576 45.100 0.003 0.000 0.863 388 G HN 0.423 nan 8.290 nan 0.000 0.495 389 L N 0.125 121.379 121.223 0.051 0.000 2.307 389 L HA 0.592 4.932 4.340 -0.000 0.000 0.282 389 L C 0.920 177.871 176.870 0.135 0.000 1.051 389 L CA -0.219 54.674 54.840 0.088 0.000 0.804 389 L CB 1.218 43.351 42.059 0.124 0.000 1.197 389 L HN 0.217 nan 8.230 nan 0.000 0.431 390 K N 2.372 122.845 120.400 0.122 0.000 2.419 390 K HA 0.533 4.853 4.320 -0.000 0.000 0.246 390 K C -0.560 176.106 176.600 0.110 0.000 1.037 390 K CA -1.119 55.263 56.287 0.158 0.000 0.982 390 K CB 0.866 33.421 32.500 0.092 0.000 1.283 390 K HN 0.257 nan 8.250 nan 0.000 0.500 391 I N 1.586 122.164 120.570 0.013 0.000 2.533 391 I HA 0.024 4.194 4.170 -0.000 0.000 0.284 391 I C 1.322 177.432 176.117 -0.013 0.000 1.109 391 I CA 1.033 62.277 61.300 -0.093 0.000 1.412 391 I CB -0.429 37.478 38.000 -0.154 0.000 1.396 391 I HN 1.056 nan 8.210 nan 0.000 0.543 392 G N 5.298 114.096 108.800 -0.003 0.000 2.232 392 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.226 392 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.226 392 G C 0.133 175.050 174.900 0.027 0.000 0.996 392 G CA -0.438 44.670 45.100 0.014 0.000 0.626 392 G HN 0.513 nan 8.290 nan 0.000 0.509 393 D N 1.733 122.155 120.400 0.038 0.000 2.414 393 D HA 0.511 5.151 4.640 -0.000 0.000 0.242 393 D C 0.394 176.717 176.300 0.039 0.000 1.129 393 D CA 0.942 54.964 54.000 0.037 0.000 0.885 393 D CB 1.120 41.947 40.800 0.045 0.000 1.198 393 D HN 0.188 nan 8.370 nan 0.000 0.437 394 T N 0.728 115.292 114.554 0.017 0.000 2.841 394 T HA 0.550 4.900 4.350 -0.000 0.000 0.283 394 T C -0.017 174.665 174.700 -0.031 0.000 1.000 394 T CA -0.833 61.272 62.100 0.007 0.000 0.977 394 T CB 1.503 70.374 68.868 0.005 0.000 0.979 394 T HN 0.216 nan 8.240 nan 0.000 0.446 395 V N -0.271 119.611 119.914 -0.054 0.000 2.864 395 V HA 0.964 5.084 4.120 -0.000 0.000 0.314 395 V C -0.318 175.644 176.094 -0.221 0.000 1.073 395 V CA -0.817 61.384 62.300 -0.164 0.000 0.956 395 V CB 2.033 33.732 31.823 -0.207 0.000 1.023 395 V HN 0.814 nan 8.190 nan 0.000 0.435 396 S N 1.595 117.064 115.700 -0.384 0.000 2.526 396 S HA 0.892 5.362 4.470 -0.000 0.000 0.293 396 S C -1.454 172.816 174.600 -0.551 0.000 1.092 396 S CA -0.402 57.627 58.200 -0.286 0.000 0.980 396 S CB 1.091 64.206 63.200 -0.142 0.000 1.048 396 S HN 0.612 nan 8.310 nan 0.000 0.483 397 F N 1.568 121.529 119.950 0.018 0.000 2.540 397 F HA 0.527 5.054 4.527 -0.000 0.000 0.317 397 F C 0.427 176.224 175.800 -0.004 0.000 1.104 397 F CA -0.700 57.323 58.000 0.038 0.000 0.913 397 F CB 2.205 41.266 39.000 0.101 0.000 1.170 397 F HN 0.452 nan 8.300 nan 0.000 0.450 398 S N 3.009 118.790 115.700 0.135 0.000 2.442 398 S HA 0.778 5.248 4.470 -0.000 0.000 0.297 398 S C -0.802 173.701 174.600 -0.162 0.000 1.131 398 S CA -0.358 57.825 58.200 -0.029 0.000 1.092 398 S CB 0.133 63.309 63.200 -0.041 0.000 0.998 398 S HN 0.401 nan 8.310 nan 0.000 0.478 399 I N 3.675 123.963 120.570 -0.471 0.000 2.530 399 I HA 0.502 4.672 4.170 -0.000 0.000 0.297 399 I C 0.048 175.697 176.117 -0.779 0.000 1.011 399 I CA -0.363 60.444 61.300 -0.821 0.000 1.107 399 I CB 1.926 39.237 38.000 -1.149 0.000 1.285 399 I HN 0.596 nan 8.210 nan 0.000 0.436 400 E N 4.022 123.891 120.200 -0.552 0.000 2.199 400 E HA 0.791 5.141 4.350 -0.000 0.000 0.265 400 E C -1.420 175.065 176.600 -0.192 0.000 0.882 400 E CA -0.941 55.283 56.400 -0.293 0.000 0.759 400 E CB 1.559 31.150 29.700 -0.181 0.000 1.148 400 E HN 0.741 nan 8.360 nan 0.000 0.412 401 A N 5.074 127.890 122.820 -0.007 0.000 2.267 401 A HA 0.387 4.707 4.320 -0.000 0.000 0.315 401 A C -0.666 176.954 177.584 0.060 0.000 1.297 401 A CA -0.636 51.445 52.037 0.074 0.000 0.865 401 A CB 0.644 19.807 19.000 0.272 0.000 1.165 401 A HN 0.554 nan 8.150 nan 0.000 0.513 402 K N 2.644 123.058 120.400 0.023 0.000 2.206 402 K HA 0.580 4.900 4.320 -0.000 0.000 0.264 402 K C -1.204 175.425 176.600 0.048 0.000 0.967 402 K CA -0.439 55.866 56.287 0.031 0.000 0.844 402 K CB 1.729 34.231 32.500 0.003 0.000 1.099 402 K HN 0.495 nan 8.250 nan 0.000 0.441 403 V N 4.691 124.649 119.914 0.075 0.000 2.532 403 V HA 0.407 4.527 4.120 -0.000 0.000 0.295 403 V C -0.636 175.465 176.094 0.012 0.000 1.041 403 V CA -0.797 61.549 62.300 0.076 0.000 0.926 403 V CB 1.436 33.361 31.823 0.171 0.000 0.992 403 V HN 0.843 nan 8.190 nan 0.000 0.457 404 R N 5.016 125.501 120.500 -0.025 0.000 2.204 404 R HA 0.561 4.901 4.340 -0.000 0.000 0.341 404 R C 0.609 176.863 176.300 -0.077 0.000 1.035 404 R CA 0.817 56.892 56.100 -0.042 0.000 0.887 404 R CB 0.231 30.506 30.300 -0.041 0.000 1.114 404 R HN 1.334 nan 8.270 nan 0.000 0.473 405 G N 2.585 111.346 108.800 -0.064 0.000 2.547 405 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.271 405 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.271 405 G C -0.846 173.973 174.900 -0.135 0.000 1.209 405 G CA 0.012 45.062 45.100 -0.083 0.000 0.959 405 G HN 0.807 nan 8.290 nan 0.000 0.563 406 c N 2.655 121.149 118.600 -0.176 0.000 2.383 406 c HA 0.742 5.312 4.570 -0.000 0.000 0.330 406 c C -2.259 171.630 174.090 -0.335 0.000 1.168 406 c CA -1.111 55.059 56.329 -0.265 0.000 1.374 406 c CB 0.448 42.874 42.510 -0.140 0.000 2.014 406 c HN 0.750 nan 8.230 nan 0.000 0.439 407 P HA 0.313 nan 4.420 nan 0.000 0.275 407 P C 0.088 177.232 177.300 -0.259 0.000 1.227 407 P CA 0.091 62.924 63.100 -0.445 0.000 0.781 407 P CB 0.624 31.948 31.700 -0.627 0.000 0.906 408 Q N 0.673 120.400 119.800 -0.121 0.000 2.360 408 Q HA -0.017 4.323 4.340 -0.000 0.000 0.202 408 Q C 1.210 177.215 176.000 0.008 0.000 0.915 408 Q CA 0.269 56.046 55.803 -0.044 0.000 0.943 408 Q CB 0.245 28.959 28.738 -0.039 0.000 1.064 408 Q HN 0.507 nan 8.270 nan 0.000 0.511 409 E N 0.988 121.202 120.200 0.023 0.000 2.150 409 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 409 E C 0.665 177.344 176.600 0.133 0.000 0.985 409 E CA 0.639 57.082 56.400 0.073 0.000 0.814 409 E CB 0.267 30.018 29.700 0.084 0.000 0.752 409 E HN 0.178 nan 8.360 nan 0.000 0.466 410 K N -0.518 120.032 120.400 0.250 0.000 10.669 410 K HA -0.234 4.086 4.320 -0.000 0.000 0.523 410 K C 0.300 177.008 176.600 0.180 0.000 0.380 410 K CA 1.933 58.393 56.287 0.288 0.000 1.946 410 K CB -1.296 31.283 32.500 0.132 0.000 0.755 410 K HN 0.239 nan 8.250 nan 0.000 1.190 411 E N 2.965 123.219 120.200 0.090 0.000 2.046 411 E HA 0.265 4.615 4.350 -0.000 0.000 0.279 411 E C -0.241 176.383 176.600 0.040 0.000 0.989 411 E CA -0.124 56.290 56.400 0.022 0.000 0.798 411 E CB 0.944 30.647 29.700 0.005 0.000 1.086 411 E HN 0.176 nan 8.360 nan 0.000 0.399 412 K N 0.899 121.313 120.400 0.024 0.000 2.372 412 K HA 0.649 4.969 4.320 -0.000 0.000 0.251 412 K C -0.743 175.865 176.600 0.013 0.000 1.055 412 K CA -1.056 55.264 56.287 0.055 0.000 0.879 412 K CB 2.016 34.598 32.500 0.136 0.000 1.384 412 K HN 0.437 nan 8.250 nan 0.000 0.465 413 S N 0.028 115.758 115.700 0.051 0.000 2.542 413 S HA 0.650 5.120 4.470 -0.000 0.000 0.276 413 S C -1.034 173.621 174.600 0.092 0.000 1.148 413 S CA -1.089 57.105 58.200 -0.010 0.000 0.886 413 S CB 0.442 63.593 63.200 -0.081 0.000 1.109 413 S HN 0.609 nan 8.310 nan 0.000 0.458 414 F N -0.602 119.338 119.950 -0.016 0.000 2.654 414 F HA 0.962 5.489 4.527 -0.000 0.000 0.334 414 F C -0.672 175.132 175.800 0.007 0.000 1.078 414 F CA -0.897 57.107 58.000 0.007 0.000 0.986 414 F CB 1.197 40.214 39.000 0.029 0.000 1.362 414 F HN 0.528 nan 8.300 nan 0.000 0.498 415 T N 2.127 116.828 114.554 0.244 0.000 2.841 415 T HA 0.622 4.972 4.350 -0.000 0.000 0.283 415 T C -0.704 174.130 174.700 0.224 0.000 1.000 415 T CA -0.404 61.763 62.100 0.113 0.000 0.977 415 T CB 1.507 70.421 68.868 0.076 0.000 0.979 415 T HN 0.540 nan 8.240 nan 0.000 0.446 416 I N 2.875 123.537 120.570 0.153 0.000 2.382 416 I HA 0.493 4.663 4.170 -0.000 0.000 0.286 416 I C -0.115 176.039 176.117 0.062 0.000 1.002 416 I CA -0.653 60.742 61.300 0.159 0.000 1.135 416 I CB 1.471 39.613 38.000 0.235 0.000 1.288 416 I HN 0.330 nan 8.210 nan 0.000 0.448 417 K N 8.352 128.766 120.400 0.023 0.000 2.507 417 K HA 0.546 4.866 4.320 -0.000 0.000 0.251 417 K C -2.832 173.742 176.600 -0.044 0.000 0.943 417 K CA -1.676 54.614 56.287 0.005 0.000 0.794 417 K CB 2.538 35.060 32.500 0.037 0.000 1.188 417 K HN 0.111 nan 8.250 nan 0.000 0.428 418 P HA 0.038 nan 4.420 nan 0.000 0.275 418 P C -0.716 176.616 177.300 0.054 0.000 1.228 418 P CA -0.571 62.449 63.100 -0.134 0.000 0.786 418 P CB 0.777 32.195 31.700 -0.470 0.000 0.927 419 V N 2.984 122.933 119.914 0.059 0.000 2.529 419 V HA 0.293 4.413 4.120 -0.000 0.000 0.292 419 V C 1.686 177.926 176.094 0.242 0.000 1.028 419 V CA 1.867 64.235 62.300 0.112 0.000 1.074 419 V CB -0.452 31.406 31.823 0.058 0.000 0.958 419 V HN 1.045 nan 8.190 nan 0.000 0.481 420 G N 4.793 113.706 108.800 0.188 0.000 2.299 420 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.237 420 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.237 420 G C -0.029 174.942 174.900 0.118 0.000 1.027 420 G CA -0.192 44.992 45.100 0.141 0.000 0.619 420 G HN 0.504 nan 8.290 nan 0.000 0.513 421 F N 1.802 121.767 119.950 0.025 0.000 2.412 421 F HA 0.554 5.081 4.527 -0.000 0.000 0.348 421 F C 1.650 177.463 175.800 0.021 0.000 1.102 421 F CA -0.113 57.904 58.000 0.027 0.000 1.196 421 F CB 1.346 40.364 39.000 0.030 0.000 1.144 421 F HN -0.032 nan 8.300 nan 0.000 0.541 422 K N 0.454 120.941 120.400 0.146 0.000 2.228 422 K HA -0.018 4.302 4.320 -0.000 0.000 0.202 422 K C -0.169 176.497 176.600 0.109 0.000 1.051 422 K CA 0.515 56.860 56.287 0.097 0.000 0.960 422 K CB -0.117 32.412 32.500 0.048 0.000 0.743 422 K HN 0.625 nan 8.250 nan 0.000 0.458 423 D N 0.943 121.437 120.400 0.156 0.000 2.368 423 D HA 0.102 4.742 4.640 -0.000 0.000 0.240 423 D C -0.050 176.309 176.300 0.098 0.000 1.169 423 D CA 0.334 54.408 54.000 0.124 0.000 0.906 423 D CB 0.927 41.819 40.800 0.153 0.000 1.187 423 D HN 0.082 nan 8.370 nan 0.000 0.435 424 S N 0.094 115.829 115.700 0.058 0.000 2.567 424 S HA 0.472 4.942 4.470 -0.000 0.000 0.270 424 S C -1.730 172.880 174.600 0.017 0.000 1.152 424 S CA -1.135 57.087 58.200 0.036 0.000 0.835 424 S CB 0.863 64.084 63.200 0.035 0.000 1.115 424 S HN 0.337 nan 8.310 nan 0.000 0.459 425 L N 1.999 123.229 121.223 0.012 0.000 2.265 425 L HA 0.636 4.976 4.340 -0.000 0.000 0.289 425 L C -0.983 175.838 176.870 -0.081 0.000 1.033 425 L CA -0.772 54.058 54.840 -0.017 0.000 0.814 425 L CB 0.245 42.322 42.059 0.030 0.000 1.203 425 L HN 0.758 nan 8.230 nan 0.000 0.423 426 I N 5.928 126.422 120.570 -0.126 0.000 2.342 426 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 426 I C -0.552 175.361 176.117 -0.340 0.000 1.010 426 I CA -0.662 60.518 61.300 -0.201 0.000 1.308 426 I CB 1.393 39.310 38.000 -0.139 0.000 1.400 426 I HN 0.268 nan 8.210 nan 0.000 0.488 427 V N 6.736 126.303 119.914 -0.578 0.000 2.334 427 V HA 0.241 4.361 4.120 -0.000 0.000 0.281 427 V C -0.112 175.625 176.094 -0.595 0.000 1.016 427 V CA -0.692 61.157 62.300 -0.752 0.000 0.832 427 V CB 1.200 32.239 31.823 -1.306 0.000 0.999 427 V HN 0.694 nan 8.190 nan 0.000 0.439 428 Q N 3.345 122.919 119.800 -0.377 0.000 2.294 428 Q HA 0.530 4.870 4.340 -0.000 0.000 0.257 428 Q C -0.819 175.029 176.000 -0.253 0.000 0.955 428 Q CA -0.382 55.267 55.803 -0.256 0.000 0.936 428 Q CB 2.139 30.763 28.738 -0.190 0.000 1.188 428 Q HN 0.612 nan 8.270 nan 0.000 0.420 429 V N 2.927 122.709 119.914 -0.220 0.000 2.398 429 V HA 0.425 4.545 4.120 -0.000 0.000 0.286 429 V C -0.037 175.796 176.094 -0.434 0.000 1.026 429 V CA -0.514 61.595 62.300 -0.318 0.000 0.868 429 V CB 1.681 33.345 31.823 -0.265 0.000 0.982 429 V HN 0.769 nan 8.190 nan 0.000 0.443 430 T N 4.522 118.780 114.554 -0.495 0.000 2.887 430 T HA 0.675 5.025 4.350 -0.000 0.000 0.288 430 T C -0.820 173.551 174.700 -0.548 0.000 1.021 430 T CA -0.237 61.614 62.100 -0.416 0.000 1.000 430 T CB 1.391 70.140 68.868 -0.197 0.000 1.034 430 T HN 0.327 nan 8.240 nan 0.000 0.467 431 F N 1.684 121.625 119.950 -0.014 0.000 2.366 431 F HA 0.274 4.801 4.527 -0.000 0.000 0.366 431 F C 0.421 176.206 175.800 -0.026 0.000 1.096 431 F CA -1.036 56.954 58.000 -0.017 0.000 1.060 431 F CB 1.016 40.009 39.000 -0.011 0.000 1.282 431 F HN 0.427 nan 8.300 nan 0.000 0.450 432 D N 3.019 123.487 120.400 0.112 0.000 2.435 432 D HA 0.175 4.815 4.640 -0.000 0.000 0.230 432 D C 0.215 176.540 176.300 0.041 0.000 1.215 432 D CA 0.194 54.221 54.000 0.044 0.000 0.947 432 D CB 0.648 41.444 40.800 -0.005 0.000 1.048 432 D HN 0.555 nan 8.370 nan 0.000 0.512 433 c N 2.327 120.949 118.600 0.036 0.000 3.270 433 c HA 0.205 4.775 4.570 -0.000 0.000 0.369 433 c C 0.541 174.617 174.090 -0.024 0.000 1.326 433 c CA -0.407 55.927 56.329 0.007 0.000 1.846 433 c CB -0.001 42.512 42.510 0.005 0.000 2.534 433 c HN 0.484 nan 8.230 nan 0.000 0.649 434 D N -0.202 120.184 120.400 -0.024 0.000 2.437 434 D HA 0.415 5.055 4.640 -0.000 0.000 0.259 434 D C -0.393 175.877 176.300 -0.050 0.000 1.118 434 D CA -0.053 53.919 54.000 -0.047 0.000 1.017 434 D CB 0.741 41.518 40.800 -0.038 0.000 1.120 434 D HN 0.205 nan 8.370 nan 0.000 0.541 435 c N -0.059 118.498 118.600 -0.072 0.000 2.454 435 c HA 0.616 5.186 4.570 -0.000 0.000 0.336 435 c C 1.763 175.830 174.090 -0.037 0.000 1.189 435 c CA -0.533 55.761 56.329 -0.060 0.000 1.877 435 c CB 1.085 43.525 42.510 -0.117 0.000 2.348 435 c HN 0.754 nan 8.230 nan 0.000 0.508 436 A N 0.452 123.268 122.820 -0.008 0.000 2.015 436 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 436 A C 1.884 179.470 177.584 0.002 0.000 1.163 436 A CA 2.141 54.180 52.037 0.004 0.000 0.646 436 A CB -0.778 18.235 19.000 0.022 0.000 0.806 436 A HN 1.126 nan 8.150 nan 0.000 0.448 437 c N -1.700 116.899 118.600 -0.002 0.000 2.500 437 c HA 0.119 4.689 4.570 -0.000 0.000 0.273 437 c C 2.272 176.343 174.090 -0.032 0.000 1.428 437 c CA 0.440 56.768 56.329 -0.000 0.000 1.766 437 c CB -1.500 41.020 42.510 0.017 0.000 1.817 437 c HN 0.621 nan 8.230 nan 0.000 0.543 438 Q N 1.566 121.331 119.800 -0.057 0.000 2.167 438 Q HA -0.021 4.319 4.340 -0.000 0.000 0.202 438 Q C 2.603 178.583 176.000 -0.032 0.000 0.970 438 Q CA 1.613 57.376 55.803 -0.067 0.000 0.855 438 Q CB -0.219 28.468 28.738 -0.085 0.000 0.911 438 Q HN 0.847 nan 8.270 nan 0.000 0.438 439 A N 0.715 123.525 122.820 -0.017 0.000 1.969 439 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 439 A C 1.327 178.918 177.584 0.012 0.000 1.169 439 A CA 1.003 53.039 52.037 -0.003 0.000 0.635 439 A CB -0.031 18.969 19.000 0.001 0.000 0.810 439 A HN 0.209 nan 8.150 nan 0.000 0.445 440 Q N 0.192 120.004 119.800 0.021 0.000 2.399 440 Q HA 0.544 4.884 4.340 -0.000 0.000 0.307 440 Q C -0.086 175.953 176.000 0.064 0.000 0.933 440 Q CA 0.314 56.144 55.803 0.045 0.000 0.995 440 Q CB 0.215 28.987 28.738 0.057 0.000 1.191 440 Q HN 0.519 nan 8.270 nan 0.000 0.426 441 A N 0.937 123.783 122.820 0.043 0.000 2.366 441 A HA 0.324 4.644 4.320 -0.000 0.000 0.272 441 A C -0.350 177.286 177.584 0.087 0.000 1.135 441 A CA -0.371 51.700 52.037 0.056 0.000 0.804 441 A CB 0.410 19.418 19.000 0.013 0.000 1.064 441 A HN 0.355 nan 8.150 nan 0.000 0.499 442 E N 4.038 124.325 120.200 0.146 0.000 2.121 442 E HA 0.346 4.696 4.350 -0.000 0.000 0.255 442 E C -2.483 174.182 176.600 0.109 0.000 0.906 442 E CA -2.114 54.358 56.400 0.120 0.000 0.745 442 E CB 0.990 30.764 29.700 0.124 0.000 1.155 442 E HN 0.498 nan 8.360 nan 0.000 0.424 443 P HA 0.098 nan 4.420 nan 0.000 0.274 443 P C -0.739 176.595 177.300 0.056 0.000 1.231 443 P CA -0.183 62.953 63.100 0.060 0.000 0.790 443 P CB 0.588 32.313 31.700 0.041 0.000 0.951 444 N N -1.926 116.806 118.700 0.054 0.000 2.735 444 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 444 N C -0.139 175.405 175.510 0.058 0.000 1.083 444 N CA 0.860 53.941 53.050 0.051 0.000 0.703 444 N CB -2.103 36.410 38.487 0.043 0.000 1.005 444 N HN 0.453 nan 8.380 nan 0.000 0.550 445 S N -0.357 115.371 115.700 0.048 0.000 2.528 445 S HA 0.137 4.607 4.470 -0.000 0.000 0.277 445 S C 1.576 176.165 174.600 -0.019 0.000 1.297 445 S CA -0.166 58.033 58.200 -0.001 0.000 1.052 445 S CB 0.522 63.685 63.200 -0.061 0.000 0.917 445 S HN 0.510 nan 8.310 nan 0.000 0.492 446 H N 3.992 123.050 119.070 -0.022 0.000 2.545 446 H HA 0.141 4.697 4.556 -0.000 0.000 0.282 446 H C 1.741 177.053 175.328 -0.026 0.000 1.020 446 H CA 1.021 57.058 56.048 -0.018 0.000 1.243 446 H CB -0.065 29.685 29.762 -0.020 0.000 1.377 446 H HN 0.592 nan 8.280 nan 0.000 0.581 447 R N 0.015 120.214 120.500 -0.502 0.000 2.115 447 R HA 0.048 4.388 4.340 -0.000 0.000 0.230 447 R C 0.114 176.348 176.300 -0.110 0.000 1.111 447 R CA 1.064 56.963 56.100 -0.335 0.000 0.976 447 R CB 0.042 30.080 30.300 -0.436 0.000 0.870 447 R HN 0.294 nan 8.270 nan 0.000 0.445 448 c N 2.283 120.853 118.600 -0.049 0.000 2.146 448 c HA 0.269 4.839 4.570 -0.000 0.000 0.338 448 c C -0.112 173.999 174.090 0.035 0.000 1.074 448 c CA -1.251 55.097 56.329 0.032 0.000 1.527 448 c CB -0.903 41.661 42.510 0.091 0.000 1.915 448 c HN 0.587 nan 8.230 nan 0.000 0.453 449 N N 3.422 122.142 118.700 0.033 0.000 2.708 449 N HA -0.202 4.538 4.740 -0.000 0.000 0.255 449 N C 0.023 175.558 175.510 0.041 0.000 1.046 449 N CA 0.943 54.015 53.050 0.036 0.000 0.715 449 N CB -1.180 37.328 38.487 0.035 0.000 0.895 449 N HN 0.779 nan 8.380 nan 0.000 0.545 450 N N -0.799 117.933 118.700 0.052 0.000 2.735 450 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 450 N C 0.911 176.459 175.510 0.064 0.000 1.083 450 N CA 2.179 55.267 53.050 0.063 0.000 0.703 450 N CB -1.649 36.863 38.487 0.043 0.000 1.005 450 N HN 1.405 nan 8.380 nan 0.000 0.550 451 G N -1.183 107.660 108.800 0.070 0.000 2.160 451 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.244 451 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.244 451 G C 0.746 175.675 174.900 0.048 0.000 1.022 451 G CA 0.411 45.550 45.100 0.065 0.000 0.741 451 G HN 0.496 nan 8.290 nan 0.000 0.508 452 N N 0.024 118.750 118.700 0.043 0.000 2.368 452 N HA 0.161 4.901 4.740 -0.000 0.000 0.178 452 N C 1.300 176.833 175.510 0.038 0.000 1.076 452 N CA 1.085 54.157 53.050 0.036 0.000 0.889 452 N CB 0.521 39.027 38.487 0.031 0.000 1.040 452 N HN 0.658 nan 8.380 nan 0.000 0.463 453 G N -0.034 108.794 108.800 0.046 0.000 2.420 453 G HA2 0.461 4.421 3.960 -0.000 0.000 0.331 453 G HA3 0.461 4.421 3.960 -0.000 0.000 0.331 453 G C -0.424 174.520 174.900 0.072 0.000 1.168 453 G CA -0.188 44.944 45.100 0.054 0.000 0.936 453 G HN -0.131 nan 8.290 nan 0.000 0.479 454 T N 0.634 115.229 114.554 0.069 0.000 2.904 454 T HA 0.370 4.720 4.350 -0.000 0.000 0.290 454 T C -0.944 173.842 174.700 0.143 0.000 1.018 454 T CA 0.232 62.385 62.100 0.088 0.000 1.075 454 T CB 1.134 70.029 68.868 0.046 0.000 0.986 454 T HN 0.324 nan 8.240 nan 0.000 0.523 455 F N 3.026 122.977 119.950 0.002 0.000 2.460 455 F HA 0.454 4.981 4.527 -0.000 0.000 0.341 455 F C -0.339 175.469 175.800 0.014 0.000 1.130 455 F CA -0.777 57.228 58.000 0.007 0.000 0.962 455 F CB 0.901 39.898 39.000 -0.006 0.000 1.171 455 F HN 0.671 nan 8.300 nan 0.000 0.436 456 E N 3.808 123.716 120.200 -0.487 0.000 2.290 456 E HA 0.442 4.792 4.350 -0.000 0.000 0.274 456 E C -0.531 175.820 176.600 -0.414 0.000 0.889 456 E CA -1.101 55.082 56.400 -0.362 0.000 0.760 456 E CB 1.071 30.670 29.700 -0.168 0.000 1.206 456 E HN 0.724 nan 8.360 nan 0.000 0.419 457 c N 3.042 121.471 118.600 -0.284 0.000 4.365 457 c HA -0.049 4.521 4.570 -0.000 0.000 0.299 457 c C 1.425 175.489 174.090 -0.043 0.000 1.409 457 c CA 0.742 57.043 56.329 -0.047 0.000 2.007 457 c CB -2.347 40.209 42.510 0.077 0.000 1.264 457 c HN 1.607 nan 8.230 nan 0.000 0.777 458 G N -1.705 106.847 108.800 -0.415 0.000 2.176 458 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.252 458 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.252 458 G C -0.272 174.525 174.900 -0.171 0.000 1.024 458 G CA 0.301 45.274 45.100 -0.212 0.000 0.755 458 G HN 1.600 nan 8.290 nan 0.000 0.507 459 V N -0.371 119.311 119.914 -0.387 0.000 2.733 459 V HA 0.461 4.581 4.120 -0.000 0.000 0.306 459 V C 0.695 176.724 176.094 -0.108 0.000 1.084 459 V CA -0.926 61.314 62.300 -0.100 0.000 0.905 459 V CB 1.795 33.654 31.823 0.061 0.000 1.010 459 V HN 0.423 nan 8.190 nan 0.000 0.424 460 c N 5.186 123.826 118.600 0.066 0.000 2.604 460 c HA 0.696 5.266 4.570 -0.000 0.000 0.396 460 c C 0.609 174.733 174.090 0.058 0.000 1.282 460 c CA -0.520 55.880 56.329 0.118 0.000 2.292 460 c CB 0.268 42.862 42.510 0.141 0.000 2.633 460 c HN 0.829 nan 8.230 nan 0.000 0.620 461 R N 0.000 120.535 120.500 0.058 0.000 2.786 461 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 461 R CA 0.000 56.120 56.100 0.034 0.000 0.921 461 R CB 0.000 30.309 30.300 0.015 0.000 0.687 461 R HN 0.000 nan 8.270 nan 0.000 0.535