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 1hpm_1_A DATA FIRST_RESID 4 DATA SEQUENCE GPAVGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVAMNP TNTVFDAKRL IGRRFDDAVV QSDMKHWPFM VVNDAGRPKV DATA SEQUENCE QVEYKGETKS FYPEEVSSMV LTKMKEIAEA YLGKTVTNAV VTVPAYFNDS DATA SEQUENCE QRQATKDAGT IAGLNVLRII NEPTAAAIAY GLDKKVGAER NVLIFDLGGG DATA SEQUENCE TFDVSILTIE DGIFEVKSTA GDTHLGGEDF DNRMVNHFIA EFKRKHKKDI DATA SEQUENCE SENKRAVRRL RTACERAKRT LSSSTQASIE IDSLYEGIDF YTSITRARFE DATA SEQUENCE ELNADLFRGT LDPVEKALRD AKLDKSQIHD IVLVGGSTRI PKIQKLLQDF DATA SEQUENCE FNGKELNKSI NPDEAVAYGA AVQAAILS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 4 G C 0.000 174.900 174.900 -0.001 0.000 0.946 4 G CA 0.000 45.101 45.100 0.001 0.000 0.502 5 P HA 0.581 nan 4.420 nan 0.000 0.270 5 P C -0.218 177.092 177.300 0.016 0.000 1.223 5 P CA 0.405 63.512 63.100 0.011 0.000 0.785 5 P CB 1.159 32.869 31.700 0.017 0.000 0.923 6 A N 1.318 124.148 122.820 0.016 0.000 2.302 6 A HA 0.540 4.860 4.320 -0.001 0.000 0.285 6 A C 0.319 177.913 177.584 0.017 0.000 1.105 6 A CA -0.505 51.539 52.037 0.011 0.000 0.816 6 A CB 0.498 19.498 19.000 0.000 0.000 1.067 6 A HN 0.512 nan 8.150 nan 0.000 0.489 7 V N -0.821 119.100 119.914 0.011 0.000 3.019 7 V HA 0.957 5.077 4.120 -0.001 0.000 0.317 7 V C 0.283 176.376 176.094 -0.001 0.000 1.094 7 V CA -0.220 62.086 62.300 0.010 0.000 1.000 7 V CB 1.534 33.364 31.823 0.012 0.000 1.060 7 V HN 1.334 nan 8.190 nan 0.000 0.443 8 G N 1.650 110.447 108.800 -0.005 0.000 2.416 8 G HA2 0.733 4.693 3.960 -0.001 0.000 0.324 8 G HA3 0.733 4.693 3.960 -0.001 0.000 0.324 8 G C -1.077 173.818 174.900 -0.008 0.000 1.194 8 G CA -0.699 44.395 45.100 -0.010 0.000 0.922 8 G HN 0.794 nan 8.290 nan 0.000 0.467 9 I N 1.677 122.242 120.570 -0.008 0.000 2.466 9 I HA 0.227 4.396 4.170 -0.001 0.000 0.289 9 I C -1.224 174.890 176.117 -0.006 0.000 1.026 9 I CA -0.851 60.447 61.300 -0.004 0.000 1.078 9 I CB 2.541 40.540 38.000 -0.002 0.000 1.249 9 I HN 0.377 nan 8.210 nan 0.000 0.429 10 D N 6.970 127.372 120.400 0.003 0.000 2.428 10 D HA 0.207 4.846 4.640 -0.001 0.000 0.221 10 D C -0.834 175.473 176.300 0.011 0.000 1.123 10 D CA -0.420 53.580 54.000 -0.000 0.000 0.869 10 D CB 1.205 42.014 40.800 0.015 0.000 1.032 10 D HN 0.267 nan 8.370 nan 0.000 0.506 11 L N 4.997 126.218 121.223 -0.002 0.000 2.358 11 L HA 0.544 4.884 4.340 -0.001 0.000 0.274 11 L C 0.426 177.306 176.870 0.015 0.000 1.136 11 L CA -0.225 54.623 54.840 0.013 0.000 0.970 11 L CB 0.276 42.342 42.059 0.011 0.000 1.314 11 L HN 0.396 nan 8.230 nan 0.000 0.427 12 G N 1.997 110.824 108.800 0.045 0.000 2.537 12 G HA2 0.311 4.270 3.960 -0.001 0.000 0.273 12 G HA3 0.311 4.270 3.960 -0.001 0.000 0.273 12 G C 0.611 175.560 174.900 0.080 0.000 1.189 12 G CA 0.068 45.205 45.100 0.061 0.000 0.881 12 G HN 0.559 nan 8.290 nan 0.000 0.535 13 T N -0.184 114.426 114.554 0.095 0.000 2.746 13 T HA -0.162 4.187 4.350 -0.001 0.000 0.267 13 T C 2.577 177.359 174.700 0.137 0.000 1.039 13 T CA 2.389 64.564 62.100 0.124 0.000 1.142 13 T CB -0.204 68.749 68.868 0.141 0.000 0.866 13 T HN 0.750 nan 8.240 nan 0.000 0.444 14 T N -2.386 112.261 114.554 0.155 0.000 2.999 14 T HA 0.267 4.616 4.350 -0.001 0.000 0.247 14 T C 0.023 174.706 174.700 -0.029 0.000 1.012 14 T CA -0.310 61.871 62.100 0.134 0.000 1.048 14 T CB 0.085 69.078 68.868 0.209 0.000 1.020 14 T HN 0.271 nan 8.240 nan 0.000 0.478 15 Y N 0.848 121.210 120.300 0.104 0.000 2.492 15 Y HA 0.697 5.246 4.550 -0.001 0.000 0.346 15 Y C -0.276 175.654 175.900 0.050 0.000 0.997 15 Y CA -0.988 57.156 58.100 0.073 0.000 1.025 15 Y CB 2.682 41.172 38.460 0.049 0.000 1.263 15 Y HN 0.035 nan 8.280 nan 0.000 0.454 16 S N 1.162 116.978 115.700 0.193 0.000 2.568 16 S HA 0.723 5.192 4.470 -0.001 0.000 0.302 16 S C -1.386 173.275 174.600 0.102 0.000 1.082 16 S CA -0.632 57.634 58.200 0.111 0.000 1.009 16 S CB 1.814 65.051 63.200 0.062 0.000 1.069 16 S HN 0.724 nan 8.310 nan 0.000 0.500 17 C N 2.214 121.550 119.300 0.061 0.000 2.880 17 C HA 0.821 5.280 4.460 -0.001 0.000 0.320 17 C C -0.940 174.059 174.990 0.015 0.000 1.176 17 C CA -0.303 58.738 59.018 0.039 0.000 1.390 17 C CB 0.724 28.487 27.740 0.040 0.000 1.846 17 C HN 0.737 nan 8.230 nan 0.000 0.478 18 V N 5.081 124.991 119.914 -0.005 0.000 2.656 18 V HA 0.974 5.093 4.120 -0.001 0.000 0.307 18 V C 0.142 176.207 176.094 -0.049 0.000 1.051 18 V CA 0.788 63.077 62.300 -0.019 0.000 0.893 18 V CB 1.785 33.599 31.823 -0.015 0.000 0.999 18 V HN 1.310 nan 8.190 nan 0.000 0.426 19 G N 3.359 112.130 108.800 -0.049 0.000 2.605 19 G HA2 0.706 4.666 3.960 -0.001 0.000 0.296 19 G HA3 0.706 4.666 3.960 -0.001 0.000 0.296 19 G C -1.800 173.065 174.900 -0.059 0.000 1.304 19 G CA -0.559 44.489 45.100 -0.086 0.000 0.941 19 G HN 1.192 nan 8.290 nan 0.000 0.475 20 V N 0.671 120.544 119.914 -0.069 0.000 2.733 20 V HA 0.674 4.793 4.120 -0.001 0.000 0.306 20 V C -1.716 174.385 176.094 0.011 0.000 1.084 20 V CA -1.012 61.290 62.300 0.003 0.000 0.905 20 V CB 1.638 33.487 31.823 0.044 0.000 1.010 20 V HN 0.735 nan 8.190 nan 0.000 0.424 21 F N 6.468 126.360 119.950 -0.096 0.000 2.404 21 F HA 0.652 5.178 4.527 -0.001 0.000 0.358 21 F C 0.105 175.860 175.800 -0.075 0.000 1.120 21 F CA 0.287 58.225 58.000 -0.103 0.000 1.144 21 F CB 0.765 39.709 39.000 -0.093 0.000 1.133 21 F HN 0.557 nan 8.300 nan 0.000 0.495 22 Q N 4.795 124.334 119.800 -0.435 0.000 2.315 22 Q HA 0.207 4.546 4.340 -0.001 0.000 0.273 22 Q C -0.898 174.851 176.000 -0.418 0.000 1.053 22 Q CA -1.081 54.515 55.803 -0.345 0.000 0.817 22 Q CB 2.141 30.771 28.738 -0.180 0.000 1.326 22 Q HN 0.852 nan 8.270 nan 0.000 0.423 23 H N 0.706 119.620 119.070 -0.260 0.000 2.626 23 H HA -0.237 4.319 4.556 -0.000 0.000 0.317 23 H C 1.025 176.162 175.328 -0.319 0.000 1.140 23 H CA 0.868 56.792 56.048 -0.207 0.000 1.134 23 H CB -1.147 28.535 29.762 -0.134 0.000 1.486 23 H HN 1.157 nan 8.280 nan 0.000 0.417 24 G N -0.156 108.386 108.800 -0.430 0.000 2.180 24 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.263 24 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.263 24 G C 0.163 174.715 174.900 -0.580 0.000 0.989 24 G CA 1.002 45.866 45.100 -0.394 0.000 0.692 24 G HN 0.583 nan 8.290 nan 0.000 0.526 25 K N -0.832 119.074 120.400 -0.823 0.000 2.426 25 K HA 0.633 4.953 4.320 -0.001 0.000 0.251 25 K C -0.453 175.816 176.600 -0.551 0.000 0.941 25 K CA -0.976 55.026 56.287 -0.476 0.000 0.808 25 K CB 3.034 35.398 32.500 -0.226 0.000 1.265 25 K HN 0.008 nan 8.250 nan 0.000 0.432 26 V N 2.135 121.811 119.914 -0.397 0.000 2.407 26 V HA 0.189 4.308 4.120 -0.001 0.000 0.278 26 V C -0.322 175.562 176.094 -0.350 0.000 1.037 26 V CA -0.430 61.610 62.300 -0.432 0.000 0.900 26 V CB 1.189 32.458 31.823 -0.923 0.000 0.983 26 V HN 0.710 nan 8.190 nan 0.000 0.459 27 E N 5.428 125.477 120.200 -0.252 0.000 2.113 27 E HA 0.371 4.720 4.350 -0.001 0.000 0.273 27 E C -0.852 175.595 176.600 -0.256 0.000 0.924 27 E CA -0.489 55.773 56.400 -0.230 0.000 0.764 27 E CB 0.863 30.433 29.700 -0.217 0.000 1.104 27 E HN 0.436 nan 8.360 nan 0.000 0.406 28 I N 6.313 126.761 120.570 -0.204 0.000 2.396 28 I HA 0.187 4.357 4.170 -0.001 0.000 0.289 28 I C 0.235 176.218 176.117 -0.223 0.000 1.056 28 I CA -0.444 60.762 61.300 -0.156 0.000 1.365 28 I CB 0.350 38.311 38.000 -0.064 0.000 1.407 28 I HN 0.658 nan 8.210 nan 0.000 0.509 29 I N 5.845 126.268 120.570 -0.244 0.000 2.352 29 I HA 0.282 4.452 4.170 -0.001 0.000 0.290 29 I C 0.829 176.854 176.117 -0.155 0.000 1.036 29 I CA -0.333 60.784 61.300 -0.304 0.000 1.336 29 I CB 1.011 38.828 38.000 -0.306 0.000 1.407 29 I HN 0.605 nan 8.210 nan 0.000 0.497 30 A N 5.802 128.542 122.820 -0.133 0.000 2.340 30 A HA 0.382 4.701 4.320 -0.001 0.000 0.268 30 A C 0.128 177.697 177.584 -0.026 0.000 1.100 30 A CA -0.604 51.398 52.037 -0.058 0.000 0.803 30 A CB 0.259 19.234 19.000 -0.041 0.000 1.043 30 A HN 0.847 nan 8.150 nan 0.000 0.488 31 N N 0.761 119.457 118.700 -0.008 0.000 2.374 31 N HA 0.117 4.857 4.740 -0.001 0.000 0.284 31 N C -0.030 175.485 175.510 0.009 0.000 1.280 31 N CA -0.135 52.917 53.050 0.004 0.000 0.963 31 N CB 0.026 38.517 38.487 0.007 0.000 1.141 31 N HN 0.451 nan 8.380 nan 0.000 0.565 32 D N -1.197 119.209 120.400 0.009 0.000 2.221 32 D HA -0.131 4.508 4.640 -0.001 0.000 0.204 32 D C 0.921 177.224 176.300 0.005 0.000 0.982 32 D CA 1.472 55.478 54.000 0.009 0.000 0.857 32 D CB -0.162 40.641 40.800 0.004 0.000 0.934 32 D HN 0.540 nan 8.370 nan 0.000 0.475 33 Q N -1.014 118.788 119.800 0.003 0.000 2.360 33 Q HA 0.353 4.693 4.340 -0.001 0.000 0.202 33 Q C 1.262 177.262 176.000 0.000 0.000 0.915 33 Q CA 0.518 56.321 55.803 0.000 0.000 0.943 33 Q CB 0.607 29.344 28.738 -0.002 0.000 1.064 33 Q HN 0.236 nan 8.270 nan 0.000 0.511 34 G N 0.483 109.284 108.800 0.002 0.000 2.136 34 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.242 34 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.242 34 G C -0.319 174.577 174.900 -0.007 0.000 0.989 34 G CA -0.161 44.938 45.100 -0.002 0.000 0.682 34 G HN 0.264 nan 8.290 nan 0.000 0.522 35 N N -0.121 118.578 118.700 -0.002 0.000 2.455 35 N HA 0.395 5.135 4.740 -0.001 0.000 0.280 35 N C 1.334 176.840 175.510 -0.006 0.000 1.055 35 N CA -0.463 52.586 53.050 -0.001 0.000 0.961 35 N CB 0.989 39.488 38.487 0.019 0.000 1.121 35 N HN 0.316 nan 8.380 nan 0.000 0.476 36 R N -0.241 120.248 120.500 -0.019 0.000 2.276 36 R HA 0.003 4.342 4.340 -0.001 0.000 0.203 36 R C 0.417 176.712 176.300 -0.008 0.000 1.017 36 R CA 0.684 56.768 56.100 -0.026 0.000 1.010 36 R CB 0.051 30.330 30.300 -0.035 0.000 0.900 36 R HN 0.637 nan 8.270 nan 0.000 0.469 37 T N -2.977 111.586 114.554 0.014 0.000 2.906 37 T HA 0.457 4.807 4.350 -0.001 0.000 0.295 37 T C -0.387 174.425 174.700 0.186 0.000 1.061 37 T CA -0.800 61.347 62.100 0.080 0.000 1.000 37 T CB 2.743 71.617 68.868 0.009 0.000 1.103 37 T HN -0.248 nan 8.240 nan 0.000 0.486 38 T N 3.470 118.168 114.554 0.239 0.000 2.848 38 T HA 0.570 4.919 4.350 -0.001 0.000 0.285 38 T C -2.855 171.901 174.700 0.095 0.000 0.995 38 T CA -1.230 60.970 62.100 0.167 0.000 0.970 38 T CB 1.635 70.542 68.868 0.065 0.000 0.976 38 T HN 0.429 nan 8.240 nan 0.000 0.441 39 P HA 0.116 nan 4.420 nan 0.000 0.265 39 P C -0.267 176.999 177.300 -0.056 0.000 1.193 39 P CA -0.076 62.765 63.100 -0.433 0.000 0.765 39 P CB 0.304 31.692 31.700 -0.519 0.000 0.823 40 S N 2.532 118.253 115.700 0.035 0.000 4.069 40 S HA 0.187 4.657 4.470 -0.001 0.000 0.192 40 S C -0.430 174.236 174.600 0.110 0.000 1.441 40 S CA 0.120 58.359 58.200 0.065 0.000 0.994 40 S CB -1.185 62.037 63.200 0.036 0.000 1.456 40 S HN 0.308 nan 8.310 nan 0.000 0.458 41 Y N -0.013 120.217 120.300 -0.117 0.000 2.485 41 Y HA 0.642 5.191 4.550 -0.001 0.000 0.345 41 Y C -0.020 175.787 175.900 -0.154 0.000 0.998 41 Y CA -1.237 56.806 58.100 -0.096 0.000 1.059 41 Y CB 1.578 39.984 38.460 -0.091 0.000 1.234 41 Y HN 0.009 nan 8.280 nan 0.000 0.461 42 V N 1.988 121.848 119.914 -0.091 0.000 2.733 42 V HA 0.875 4.994 4.120 -0.001 0.000 0.306 42 V C -0.798 175.101 176.094 -0.325 0.000 1.084 42 V CA -0.985 61.145 62.300 -0.284 0.000 0.905 42 V CB 1.649 33.230 31.823 -0.404 0.000 1.010 42 V HN 0.869 nan 8.190 nan 0.000 0.424 43 A N 3.926 126.485 122.820 -0.435 0.000 2.401 43 A HA 0.995 5.314 4.320 -0.001 0.000 0.310 43 A C -1.488 175.773 177.584 -0.538 0.000 1.075 43 A CA -0.420 51.445 52.037 -0.286 0.000 0.746 43 A CB 1.354 20.312 19.000 -0.071 0.000 1.277 43 A HN 0.624 nan 8.150 nan 0.000 0.425 44 F N 0.677 120.615 119.950 -0.020 0.000 2.529 44 F HA 0.654 5.179 4.527 -0.002 0.000 0.320 44 F C 0.865 176.764 175.800 0.165 0.000 1.118 44 F CA -0.092 57.939 58.000 0.052 0.000 0.915 44 F CB 2.764 41.784 39.000 0.034 0.000 1.161 44 F HN 0.756 nan 8.300 nan 0.000 0.445 45 T N -2.690 112.105 114.554 0.401 0.000 2.773 45 T HA 0.317 4.667 4.350 -0.001 0.000 0.278 45 T C 0.414 175.242 174.700 0.213 0.000 1.011 45 T CA -0.701 61.550 62.100 0.252 0.000 1.014 45 T CB 1.456 70.415 68.868 0.152 0.000 1.293 45 T HN 0.348 nan 8.240 nan 0.000 0.554 46 D N 0.690 121.152 120.400 0.102 0.000 2.263 46 D HA -0.002 4.637 4.640 -0.001 0.000 0.208 46 D C 1.947 178.226 176.300 -0.034 0.000 0.971 46 D CA 2.101 56.113 54.000 0.021 0.000 0.867 46 D CB -0.109 40.702 40.800 0.018 0.000 0.929 46 D HN 0.829 nan 8.370 nan 0.000 0.492 47 T N -3.440 111.127 114.554 0.022 0.000 2.954 47 T HA 0.140 4.490 4.350 -0.001 0.000 0.252 47 T C 0.553 175.308 174.700 0.092 0.000 0.983 47 T CA -0.391 61.714 62.100 0.009 0.000 0.941 47 T CB 0.872 69.751 68.868 0.020 0.000 1.141 47 T HN 0.265 nan 8.240 nan 0.000 0.500 48 E N 0.283 120.611 120.200 0.213 0.000 2.449 48 E HA 0.542 4.892 4.350 -0.001 0.000 0.278 48 E C -1.358 175.411 176.600 0.282 0.000 0.992 48 E CA -1.348 55.214 56.400 0.271 0.000 0.807 48 E CB 1.813 31.578 29.700 0.110 0.000 1.350 48 E HN 0.146 nan 8.360 nan 0.000 0.462 49 R N 1.718 122.253 120.500 0.058 0.000 2.338 49 R HA 0.480 4.820 4.340 -0.001 0.000 0.317 49 R C -1.170 174.976 176.300 -0.256 0.000 0.968 49 R CA -0.526 55.387 56.100 -0.312 0.000 0.849 49 R CB 0.785 30.798 30.300 -0.478 0.000 1.128 49 R HN 0.564 nan 8.270 nan 0.000 0.448 50 L N 5.710 126.745 121.223 -0.314 0.000 2.334 50 L HA 0.613 4.952 4.340 -0.001 0.000 0.273 50 L C -0.463 176.264 176.870 -0.239 0.000 1.013 50 L CA -1.036 53.684 54.840 -0.201 0.000 0.816 50 L CB 1.977 43.962 42.059 -0.122 0.000 1.278 50 L HN 0.581 nan 8.230 nan 0.000 0.431 51 I N 0.688 121.163 120.570 -0.158 0.000 2.769 51 I HA 0.679 4.848 4.170 -0.001 0.000 0.298 51 I C 0.691 176.761 176.117 -0.078 0.000 1.128 51 I CA -0.246 60.973 61.300 -0.136 0.000 1.031 51 I CB 1.961 39.876 38.000 -0.141 0.000 1.235 51 I HN 0.805 nan 8.210 nan 0.000 0.423 52 G N 3.950 112.720 108.800 -0.050 0.000 2.556 52 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.283 52 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.283 52 G C 0.571 175.426 174.900 -0.075 0.000 1.177 52 G CA 0.577 45.651 45.100 -0.044 0.000 0.978 52 G HN 0.598 nan 8.290 nan 0.000 0.554 53 D N 0.812 121.173 120.400 -0.064 0.000 2.116 53 D HA -0.027 4.613 4.640 -0.001 0.000 0.193 53 D C 2.857 179.112 176.300 -0.075 0.000 0.998 53 D CA 2.538 56.495 54.000 -0.072 0.000 0.836 53 D CB -0.852 39.927 40.800 -0.035 0.000 0.951 53 D HN 0.860 nan 8.370 nan 0.000 0.449 54 A N 0.906 123.693 122.820 -0.056 0.000 1.940 54 A HA -0.093 4.227 4.320 -0.001 0.000 0.219 54 A C 2.293 179.846 177.584 -0.052 0.000 1.176 54 A CA 2.385 54.393 52.037 -0.049 0.000 0.631 54 A CB -0.558 18.415 19.000 -0.045 0.000 0.814 54 A HN 0.268 nan 8.150 nan 0.000 0.446 55 A N -0.517 122.268 122.820 -0.059 0.000 1.874 55 A HA -0.059 4.260 4.320 -0.001 0.000 0.214 55 A C 2.116 179.687 177.584 -0.022 0.000 1.189 55 A CA 1.744 53.764 52.037 -0.028 0.000 0.615 55 A CB -0.399 18.596 19.000 -0.009 0.000 0.830 55 A HN 0.494 nan 8.150 nan 0.000 0.443 56 K N -0.243 120.065 120.400 -0.154 0.000 2.148 56 K HA -0.128 4.191 4.320 -0.001 0.000 0.204 56 K C 1.171 177.661 176.600 -0.183 0.000 1.050 56 K CA 1.293 57.367 56.287 -0.355 0.000 0.942 56 K CB -0.139 31.928 32.500 -0.722 0.000 0.724 56 K HN 0.357 nan 8.250 nan 0.000 0.446 57 N N 1.154 119.786 118.700 -0.114 0.000 2.520 57 N HA -0.143 4.596 4.740 -0.001 0.000 0.185 57 N C 0.731 176.225 175.510 -0.028 0.000 1.068 57 N CA 0.981 53.993 53.050 -0.064 0.000 0.911 57 N CB 0.206 38.666 38.487 -0.046 0.000 0.961 57 N HN 0.466 nan 8.380 nan 0.000 0.446 58 Q N -1.664 118.129 119.800 -0.011 0.000 2.127 58 Q HA 0.267 4.606 4.340 -0.001 0.000 0.222 58 Q C 1.190 177.223 176.000 0.055 0.000 0.794 58 Q CA -0.121 55.696 55.803 0.022 0.000 1.010 58 Q CB -0.305 28.449 28.738 0.026 0.000 1.170 58 Q HN -0.055 nan 8.270 nan 0.000 0.479 59 V N 0.825 120.775 119.914 0.061 0.000 2.380 59 V HA -0.283 3.836 4.120 -0.001 0.000 0.251 59 V C 2.106 178.270 176.094 0.117 0.000 1.063 59 V CA 2.405 64.782 62.300 0.128 0.000 1.055 59 V CB -0.612 31.303 31.823 0.154 0.000 0.657 59 V HN 0.582 nan 8.190 nan 0.000 0.455 60 A N 0.266 123.130 122.820 0.075 0.000 2.019 60 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 60 A C 2.173 179.802 177.584 0.075 0.000 1.164 60 A CA 2.222 54.301 52.037 0.071 0.000 0.644 60 A CB -0.456 18.573 19.000 0.048 0.000 0.805 60 A HN 0.825 nan 8.150 nan 0.000 0.449 61 M N -3.364 116.279 119.600 0.072 0.000 2.461 61 M HA 0.311 4.791 4.480 -0.001 0.000 0.255 61 M C 0.435 176.785 176.300 0.085 0.000 1.137 61 M CA 0.930 56.272 55.300 0.069 0.000 1.086 61 M CB 0.241 32.873 32.600 0.054 0.000 1.356 61 M HN 0.167 nan 8.290 nan 0.000 0.487 62 N N 1.798 120.561 118.700 0.105 0.000 2.679 62 N HA 0.302 5.041 4.740 -0.001 0.000 0.302 62 N C -2.135 173.475 175.510 0.166 0.000 1.941 62 N CA -1.972 51.153 53.050 0.125 0.000 0.875 62 N CB 0.621 39.179 38.487 0.119 0.000 1.278 62 N HN 0.064 nan 8.380 nan 0.000 0.490 63 P HA -0.093 nan 4.420 nan 0.000 0.217 63 P C 0.819 178.275 177.300 0.259 0.000 1.150 63 P CA 1.302 64.538 63.100 0.228 0.000 0.832 63 P CB 0.264 32.079 31.700 0.190 0.000 0.787 64 T N -0.379 114.298 114.554 0.206 0.000 3.023 64 T HA 0.030 4.379 4.350 -0.001 0.000 0.266 64 T C 1.318 176.154 174.700 0.226 0.000 1.093 64 T CA 0.897 63.123 62.100 0.209 0.000 1.129 64 T CB -0.398 68.560 68.868 0.150 0.000 0.899 64 T HN 0.188 nan 8.240 nan 0.000 0.491 65 N N 1.015 119.842 118.700 0.213 0.000 2.204 65 N HA 0.093 4.833 4.740 -0.001 0.000 0.219 65 N C -0.510 175.145 175.510 0.241 0.000 1.151 65 N CA 0.112 53.298 53.050 0.225 0.000 0.867 65 N CB 1.057 39.684 38.487 0.234 0.000 1.043 65 N HN 0.202 nan 8.380 nan 0.000 0.516 66 T N 1.334 116.017 114.554 0.214 0.000 2.770 66 T HA 0.352 4.702 4.350 -0.001 0.000 0.297 66 T C 0.307 175.056 174.700 0.082 0.000 0.997 66 T CA -0.322 61.887 62.100 0.180 0.000 0.949 66 T CB 1.927 70.954 68.868 0.266 0.000 0.941 66 T HN -0.254 nan 8.240 nan 0.000 0.457 67 V N 5.778 125.582 119.914 -0.183 0.000 2.567 67 V HA 0.767 4.886 4.120 -0.001 0.000 0.289 67 V C -0.235 175.513 176.094 -0.577 0.000 1.049 67 V CA -0.578 61.291 62.300 -0.718 0.000 0.969 67 V CB 0.448 31.837 31.823 -0.724 0.000 0.995 67 V HN 0.865 nan 8.190 nan 0.000 0.471 68 F N 0.140 119.620 119.950 -0.784 0.000 2.789 68 F HA 0.686 5.213 4.527 -0.001 0.000 0.319 68 F C -0.013 175.516 175.800 -0.452 0.000 1.168 68 F CA -1.311 56.246 58.000 -0.739 0.000 0.934 68 F CB 0.961 39.238 39.000 -1.205 0.000 1.375 68 F HN 0.401 nan 8.300 nan 0.000 0.480 69 D N -0.221 120.155 120.400 -0.040 0.000 3.012 69 D HA -0.200 4.440 4.640 -0.001 0.000 0.222 69 D C 1.324 177.542 176.300 -0.136 0.000 1.167 69 D CA 1.092 55.112 54.000 0.034 0.000 0.854 69 D CB -1.162 39.772 40.800 0.223 0.000 1.107 69 D HN 0.945 nan 8.370 nan 0.000 0.421 70 A N 0.081 122.776 122.820 -0.208 0.000 2.019 70 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 70 A C 2.046 179.628 177.584 -0.003 0.000 1.164 70 A CA 1.984 53.918 52.037 -0.171 0.000 0.644 70 A CB -0.251 18.648 19.000 -0.168 0.000 0.805 70 A HN 0.326 nan 8.150 nan 0.000 0.449 71 K N -0.306 120.136 120.400 0.070 0.000 2.283 71 K HA -0.077 4.242 4.320 -0.001 0.000 0.202 71 K C 1.956 178.701 176.600 0.242 0.000 1.048 71 K CA 0.941 57.335 56.287 0.177 0.000 0.948 71 K CB -0.105 32.508 32.500 0.189 0.000 0.742 71 K HN 0.473 nan 8.250 nan 0.000 0.458 72 R N -0.190 120.456 120.500 0.244 0.000 2.236 72 R HA 0.022 4.361 4.340 -0.001 0.000 0.208 72 R C 1.757 178.226 176.300 0.281 0.000 1.036 72 R CA 0.612 56.904 56.100 0.320 0.000 1.001 72 R CB 0.126 30.730 30.300 0.506 0.000 0.896 72 R HN 0.218 nan 8.270 nan 0.000 0.464 73 L N -0.023 121.324 121.223 0.206 0.000 2.470 73 L HA 0.213 4.552 4.340 -0.001 0.000 0.219 73 L C 1.052 177.971 176.870 0.082 0.000 1.071 73 L CA -0.308 54.631 54.840 0.165 0.000 0.850 73 L CB 0.282 42.425 42.059 0.139 0.000 1.040 73 L HN 0.083 nan 8.230 nan 0.000 0.475 74 I N 1.524 122.127 120.570 0.054 0.000 2.919 74 I HA -0.103 4.066 4.170 -0.001 0.000 0.299 74 I C 1.347 177.410 176.117 -0.091 0.000 1.221 74 I CA 1.306 62.611 61.300 0.008 0.000 1.424 74 I CB 0.346 38.372 38.000 0.044 0.000 1.358 74 I HN 0.456 nan 8.210 nan 0.000 0.551 75 G N 5.736 114.500 108.800 -0.060 0.000 2.184 75 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.264 75 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.264 75 G C 0.438 175.296 174.900 -0.070 0.000 0.975 75 G CA 0.108 45.151 45.100 -0.096 0.000 0.642 75 G HN 0.632 nan 8.290 nan 0.000 0.536 76 R N -0.146 120.340 120.500 -0.024 0.000 2.691 76 R HA 0.807 5.146 4.340 -0.001 0.000 0.259 76 R C 0.535 176.870 176.300 0.057 0.000 1.048 76 R CA -0.096 56.009 56.100 0.009 0.000 1.086 76 R CB 0.630 30.945 30.300 0.026 0.000 1.166 76 R HN 0.442 nan 8.270 nan 0.000 0.526 77 R N 0.846 121.383 120.500 0.062 0.000 2.486 77 R HA 0.167 4.506 4.340 -0.001 0.000 0.286 77 R C 0.448 176.834 176.300 0.144 0.000 0.999 77 R CA -0.437 55.726 56.100 0.105 0.000 0.993 77 R CB -0.162 30.185 30.300 0.078 0.000 1.084 77 R HN 0.824 nan 8.270 nan 0.000 0.487 78 F N 1.018 120.999 119.950 0.050 0.000 2.126 78 F HA -0.174 4.352 4.527 -0.001 0.000 0.299 78 F C 0.920 176.744 175.800 0.039 0.000 1.096 78 F CA 2.372 60.405 58.000 0.054 0.000 1.255 78 F CB 0.373 39.403 39.000 0.049 0.000 0.997 78 F HN 0.714 nan 8.300 nan 0.000 0.479 79 D N 0.351 120.846 120.400 0.158 0.000 2.371 79 D HA -0.071 4.569 4.640 -0.001 0.000 0.221 79 D C 0.063 176.344 176.300 -0.031 0.000 0.986 79 D CA 0.551 54.581 54.000 0.050 0.000 0.899 79 D CB -0.697 40.165 40.800 0.103 0.000 0.902 79 D HN 0.276 nan 8.370 nan 0.000 0.530 80 D N -0.096 120.283 120.400 -0.035 0.000 2.455 80 D HA 0.077 4.716 4.640 -0.001 0.000 0.241 80 D C 1.289 177.545 176.300 -0.073 0.000 1.138 80 D CA 0.038 54.017 54.000 -0.035 0.000 0.877 80 D CB 1.198 41.990 40.800 -0.013 0.000 1.187 80 D HN -0.025 nan 8.370 nan 0.000 0.451 81 A N 2.867 125.654 122.820 -0.055 0.000 1.892 81 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 81 A C 2.208 179.745 177.584 -0.079 0.000 1.188 81 A CA 2.323 54.319 52.037 -0.068 0.000 0.631 81 A CB -0.875 18.097 19.000 -0.047 0.000 0.822 81 A HN 0.560 nan 8.150 nan 0.000 0.447 82 V N -2.376 117.510 119.914 -0.045 0.000 2.407 82 V HA -0.176 3.943 4.120 -0.001 0.000 0.248 82 V C 2.191 178.251 176.094 -0.057 0.000 1.055 82 V CA 2.089 64.374 62.300 -0.025 0.000 1.049 82 V CB -1.404 30.441 31.823 0.037 0.000 0.662 82 V HN 0.221 nan 8.190 nan 0.000 0.455 83 V N 0.042 119.919 119.914 -0.061 0.000 2.307 83 V HA -0.190 3.929 4.120 -0.001 0.000 0.245 83 V C 2.946 178.917 176.094 -0.204 0.000 1.045 83 V CA 2.171 64.427 62.300 -0.074 0.000 1.024 83 V CB -0.830 30.954 31.823 -0.064 0.000 0.651 83 V HN 0.497 nan 8.190 nan 0.000 0.449 84 Q N -0.046 119.604 119.800 -0.249 0.000 2.124 84 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 84 Q C 2.515 178.362 176.000 -0.256 0.000 0.977 84 Q CA 1.909 57.543 55.803 -0.281 0.000 0.850 84 Q CB -0.567 28.029 28.738 -0.237 0.000 0.901 84 Q HN 0.633 nan 8.270 nan 0.000 0.429 85 S N 1.250 116.816 115.700 -0.225 0.000 2.355 85 S HA -0.114 4.356 4.470 -0.001 0.000 0.222 85 S C 1.477 175.870 174.600 -0.346 0.000 1.031 85 S CA 1.115 59.172 58.200 -0.238 0.000 0.993 85 S CB -0.168 62.931 63.200 -0.169 0.000 0.859 85 S HN 0.330 nan 8.310 nan 0.000 0.453 86 D N 1.437 121.591 120.400 -0.411 0.000 2.123 86 D HA -0.071 4.568 4.640 -0.001 0.000 0.196 86 D C 1.861 177.449 176.300 -1.186 0.000 0.992 86 D CA 0.987 54.502 54.000 -0.808 0.000 0.833 86 D CB -0.321 39.889 40.800 -0.983 0.000 0.954 86 D HN 0.350 nan 8.370 nan 0.000 0.455 87 M N 0.339 119.501 119.600 -0.730 0.000 2.144 87 M HA -0.203 4.276 4.480 -0.001 0.000 0.260 87 M C 1.926 178.006 176.300 -0.366 0.000 1.067 87 M CA 1.435 56.527 55.300 -0.346 0.000 1.095 87 M CB -0.206 32.310 32.600 -0.139 0.000 1.365 87 M HN -0.069 nan 8.290 nan 0.000 0.406 88 K N -0.891 119.224 120.400 -0.474 0.000 2.360 88 K HA -0.132 4.188 4.320 -0.001 0.000 0.201 88 K C 1.353 177.580 176.600 -0.622 0.000 1.046 88 K CA 0.741 56.718 56.287 -0.517 0.000 0.945 88 K CB -0.133 31.999 32.500 -0.612 0.000 0.750 88 K HN 0.515 nan 8.250 nan 0.000 0.464 89 H N -1.737 117.120 119.070 -0.354 0.000 2.648 89 H HA 0.069 4.624 4.556 -0.001 0.000 0.265 89 H C 0.087 175.321 175.328 -0.156 0.000 0.961 89 H CA -0.002 55.888 56.048 -0.263 0.000 1.185 89 H CB 0.322 29.907 29.762 -0.295 0.000 1.449 89 H HN 0.079 nan 8.280 nan 0.000 0.523 90 W N 3.256 124.433 121.300 -0.205 0.000 2.376 90 W HA 0.227 4.887 4.660 -0.000 0.000 0.322 90 W C -1.399 174.854 176.519 -0.445 0.000 1.160 90 W CA -2.563 54.471 57.345 -0.519 0.000 1.218 90 W CB 0.520 29.231 29.460 -1.248 0.000 1.205 90 W HN 0.016 nan 8.180 nan 0.000 0.559 91 P HA -0.049 nan 4.420 nan 0.000 0.236 91 P C 0.016 177.353 177.300 0.061 0.000 1.177 91 P CA 0.654 63.791 63.100 0.061 0.000 0.773 91 P CB 0.130 31.963 31.700 0.222 0.000 0.878 92 F N -0.508 119.493 119.950 0.085 0.000 2.403 92 F HA 0.606 5.133 4.527 -0.000 0.000 0.326 92 F C 0.474 176.304 175.800 0.050 0.000 1.081 92 F CA -1.977 56.037 58.000 0.023 0.000 1.041 92 F CB 0.061 39.009 39.000 -0.086 0.000 1.234 92 F HN -0.380 nan 8.300 nan 0.000 0.503 93 M N 2.161 121.923 119.600 0.270 0.000 2.274 93 M HA 0.578 5.057 4.480 -0.001 0.000 0.344 93 M C -1.081 175.373 176.300 0.257 0.000 1.161 93 M CA -0.906 54.508 55.300 0.190 0.000 1.126 93 M CB 1.690 34.361 32.600 0.120 0.000 1.522 93 M HN 0.442 nan 8.290 nan 0.000 0.461 94 V N 3.410 123.472 119.914 0.245 0.000 2.487 94 V HA 0.573 4.693 4.120 -0.001 0.000 0.298 94 V C -0.163 176.116 176.094 0.308 0.000 1.028 94 V CA -0.810 61.664 62.300 0.291 0.000 0.860 94 V CB 1.751 33.800 31.823 0.377 0.000 0.991 94 V HN 0.767 nan 8.190 nan 0.000 0.427 95 V N 1.675 121.700 119.914 0.184 0.000 3.103 95 V HA 0.732 4.851 4.120 -0.001 0.000 0.318 95 V C -0.377 175.574 176.094 -0.239 0.000 1.114 95 V CA -0.891 61.413 62.300 0.007 0.000 1.020 95 V CB 2.205 33.980 31.823 -0.081 0.000 1.085 95 V HN 0.729 nan 8.190 nan 0.000 0.446 96 N N 1.867 120.151 118.700 -0.694 0.000 2.437 96 N HA 0.298 5.037 4.740 -0.001 0.000 0.259 96 N C -1.259 174.020 175.510 -0.385 0.000 0.983 96 N CA -0.140 52.362 53.050 -0.914 0.000 0.937 96 N CB 1.061 38.655 38.487 -1.488 0.000 1.122 96 N HN 0.925 nan 8.380 nan 0.000 0.499 97 D N 3.351 123.630 120.400 -0.202 0.000 2.462 97 D HA 0.329 4.968 4.640 -0.001 0.000 0.249 97 D C -0.227 176.060 176.300 -0.022 0.000 1.117 97 D CA -0.279 53.663 54.000 -0.097 0.000 0.900 97 D CB 0.288 41.048 40.800 -0.066 0.000 1.039 97 D HN 0.706 nan 8.370 nan 0.000 0.516 98 A N 2.687 125.476 122.820 -0.051 0.000 2.869 98 A HA -0.068 4.251 4.320 -0.001 0.000 0.280 98 A C 1.430 179.018 177.584 0.006 0.000 1.458 98 A CA 1.566 53.593 52.037 -0.016 0.000 0.776 98 A CB -1.986 17.020 19.000 0.009 0.000 1.028 98 A HN 1.458 nan 8.150 nan 0.000 0.547 99 G N -4.023 104.771 108.800 -0.009 0.000 2.176 99 G HA2 0.326 4.286 3.960 -0.001 0.000 0.253 99 G HA3 0.326 4.286 3.960 -0.001 0.000 0.253 99 G C 0.395 175.374 174.900 0.132 0.000 0.979 99 G CA 1.456 46.595 45.100 0.065 0.000 0.641 99 G HN 2.593 nan 8.290 nan 0.000 0.530 100 R N 0.936 121.506 120.500 0.116 0.000 2.393 100 R HA 0.851 5.191 4.340 -0.001 0.000 0.310 100 R C -2.450 173.981 176.300 0.218 0.000 0.968 100 R CA -1.272 54.939 56.100 0.186 0.000 0.867 100 R CB 0.782 31.211 30.300 0.215 0.000 1.124 100 R HN 0.311 nan 8.270 nan 0.000 0.450 101 P HA 0.287 nan 4.420 nan 0.000 0.275 101 P C -1.240 176.173 177.300 0.188 0.000 1.227 101 P CA -0.145 63.153 63.100 0.330 0.000 0.781 101 P CB 0.959 32.865 31.700 0.342 0.000 0.906 102 K N 1.058 121.512 120.400 0.090 0.000 2.498 102 K HA 0.402 4.722 4.320 -0.001 0.000 0.254 102 K C -0.601 175.995 176.600 -0.007 0.000 0.933 102 K CA -1.150 55.100 56.287 -0.061 0.000 0.806 102 K CB 2.625 34.947 32.500 -0.298 0.000 1.301 102 K HN 0.284 nan 8.250 nan 0.000 0.432 103 V N -0.381 119.516 119.914 -0.028 0.000 2.498 103 V HA 0.363 4.483 4.120 -0.001 0.000 0.279 103 V C -0.363 175.706 176.094 -0.041 0.000 1.048 103 V CA -0.533 61.758 62.300 -0.014 0.000 0.967 103 V CB 1.260 32.981 31.823 -0.171 0.000 0.988 103 V HN 0.820 nan 8.190 nan 0.000 0.473 104 Q N 3.271 123.066 119.800 -0.007 0.000 2.322 104 Q HA 0.752 5.092 4.340 -0.001 0.000 0.265 104 Q C -0.823 175.158 176.000 -0.031 0.000 0.985 104 Q CA -0.619 55.149 55.803 -0.059 0.000 0.849 104 Q CB 2.007 30.718 28.738 -0.045 0.000 1.274 104 Q HN 1.127 nan 8.270 nan 0.000 0.449 105 V N -0.137 119.722 119.914 -0.092 0.000 3.182 105 V HA 0.626 4.745 4.120 -0.001 0.000 0.308 105 V C -1.128 174.942 176.094 -0.040 0.000 1.240 105 V CA -1.071 61.191 62.300 -0.063 0.000 1.063 105 V CB 2.204 33.915 31.823 -0.188 0.000 1.076 105 V HN 0.655 nan 8.190 nan 0.000 0.446 106 E N 1.242 121.468 120.200 0.044 0.000 2.175 106 E HA 0.524 4.874 4.350 -0.001 0.000 0.278 106 E C -1.898 174.824 176.600 0.203 0.000 0.969 106 E CA -0.195 56.255 56.400 0.084 0.000 0.796 106 E CB 1.924 31.675 29.700 0.085 0.000 1.104 106 E HN 0.768 nan 8.360 nan 0.000 0.395 107 Y N 1.951 122.273 120.300 0.037 0.000 2.361 107 Y HA 0.157 4.707 4.550 -0.001 0.000 0.328 107 Y C -0.226 175.725 175.900 0.085 0.000 1.044 107 Y CA -1.285 56.886 58.100 0.118 0.000 1.085 107 Y CB 0.833 39.389 38.460 0.160 0.000 1.194 107 Y HN 0.549 nan 8.280 nan 0.000 0.438 108 K N 4.473 124.657 120.400 -0.360 0.000 3.035 108 K HA -0.228 4.091 4.320 -0.001 0.000 0.262 108 K C 0.902 177.411 176.600 -0.151 0.000 1.024 108 K CA 1.044 57.119 56.287 -0.354 0.000 0.748 108 K CB -1.680 30.473 32.500 -0.580 0.000 1.247 108 K HN 1.471 nan 8.250 nan 0.000 0.482 109 G N -0.631 108.131 108.800 -0.062 0.000 2.184 109 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.264 109 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.264 109 G C -0.187 174.700 174.900 -0.022 0.000 0.975 109 G CA 0.777 45.860 45.100 -0.029 0.000 0.642 109 G HN 0.362 nan 8.290 nan 0.000 0.536 110 E N 0.397 120.584 120.200 -0.022 0.000 2.256 110 E HA 0.535 4.884 4.350 -0.001 0.000 0.267 110 E C -0.178 176.418 176.600 -0.007 0.000 0.892 110 E CA -0.433 55.956 56.400 -0.018 0.000 0.775 110 E CB 1.304 30.987 29.700 -0.027 0.000 1.207 110 E HN 0.110 nan 8.360 nan 0.000 0.420 111 T N 2.441 116.976 114.554 -0.030 0.000 2.814 111 T HA 0.346 4.696 4.350 -0.001 0.000 0.297 111 T C 0.068 174.704 174.700 -0.106 0.000 0.956 111 T CA -0.079 61.989 62.100 -0.054 0.000 1.123 111 T CB 0.454 69.288 68.868 -0.057 0.000 0.902 111 T HN 0.148 nan 8.240 nan 0.000 0.528 112 K N 1.482 121.783 120.400 -0.165 0.000 2.477 112 K HA 0.644 4.964 4.320 -0.001 0.000 0.255 112 K C -0.771 175.538 176.600 -0.485 0.000 0.952 112 K CA -0.852 55.230 56.287 -0.341 0.000 0.826 112 K CB 2.052 34.344 32.500 -0.347 0.000 1.331 112 K HN 0.674 nan 8.250 nan 0.000 0.437 113 S N 0.804 116.086 115.700 -0.698 0.000 2.526 113 S HA 0.754 5.223 4.470 -0.001 0.000 0.293 113 S C -1.097 172.937 174.600 -0.943 0.000 1.092 113 S CA -0.821 57.010 58.200 -0.615 0.000 0.980 113 S CB 0.644 63.602 63.200 -0.404 0.000 1.048 113 S HN 0.354 nan 8.310 nan 0.000 0.483 114 F N 0.758 120.523 119.950 -0.309 0.000 2.556 114 F HA 0.508 5.033 4.527 -0.003 0.000 0.314 114 F C -0.555 175.100 175.800 -0.242 0.000 1.106 114 F CA -1.028 56.819 58.000 -0.255 0.000 0.911 114 F CB 1.158 40.059 39.000 -0.165 0.000 1.190 114 F HN 0.573 nan 8.300 nan 0.000 0.448 115 Y N 2.805 123.173 120.300 0.113 0.000 2.379 115 Y HA 0.169 4.720 4.550 0.002 0.000 0.337 115 Y C -1.391 174.540 175.900 0.053 0.000 1.238 115 Y CA -1.423 56.712 58.100 0.059 0.000 1.405 115 Y CB 0.123 38.606 38.460 0.040 0.000 1.310 115 Y HN 0.395 nan 8.280 nan 0.000 0.569 116 P HA -0.236 nan 4.420 nan 0.000 0.216 116 P C 1.219 178.562 177.300 0.072 0.000 1.153 116 P CA 2.151 65.298 63.100 0.078 0.000 0.858 116 P CB 0.195 31.939 31.700 0.073 0.000 0.789 117 E N 0.351 120.612 120.200 0.103 0.000 2.204 117 E HA -0.210 4.139 4.350 -0.001 0.000 0.195 117 E C 1.574 178.219 176.600 0.075 0.000 0.990 117 E CA 1.263 57.704 56.400 0.070 0.000 0.821 117 E CB -0.881 28.846 29.700 0.045 0.000 0.750 117 E HN 0.396 nan 8.360 nan 0.000 0.477 118 E N 0.872 121.150 120.200 0.131 0.000 2.072 118 E HA -0.073 4.276 4.350 -0.001 0.000 0.190 118 E C 2.351 178.963 176.600 0.019 0.000 0.982 118 E CA 1.099 57.573 56.400 0.124 0.000 0.803 118 E CB 0.088 29.948 29.700 0.266 0.000 0.755 118 E HN 0.089 nan 8.360 nan 0.000 0.453 119 V N 1.116 121.024 119.914 -0.011 0.000 2.295 119 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 119 V C 2.240 178.281 176.094 -0.089 0.000 1.049 119 V CA 1.877 64.111 62.300 -0.110 0.000 1.024 119 V CB -0.410 31.327 31.823 -0.143 0.000 0.648 119 V HN 0.185 nan 8.190 nan 0.000 0.447 120 S N 0.613 116.288 115.700 -0.042 0.000 2.402 120 S HA -0.167 4.303 4.470 -0.001 0.000 0.229 120 S C 2.228 176.816 174.600 -0.020 0.000 1.021 120 S CA 1.494 59.679 58.200 -0.025 0.000 0.974 120 S CB -0.336 62.868 63.200 0.008 0.000 0.800 120 S HN 0.831 nan 8.310 nan 0.000 0.484 121 S N 1.828 117.521 115.700 -0.012 0.000 2.399 121 S HA -0.058 4.412 4.470 -0.001 0.000 0.231 121 S C 1.834 176.415 174.600 -0.032 0.000 1.022 121 S CA 0.964 59.158 58.200 -0.009 0.000 0.983 121 S CB -0.511 62.694 63.200 0.009 0.000 0.803 121 S HN 0.425 nan 8.310 nan 0.000 0.480 122 M N 0.934 120.495 119.600 -0.064 0.000 2.132 122 M HA -0.025 4.454 4.480 -0.001 0.000 0.263 122 M C 2.282 178.532 176.300 -0.082 0.000 1.065 122 M CA 1.318 56.559 55.300 -0.098 0.000 1.122 122 M CB -0.599 31.896 32.600 -0.173 0.000 1.365 122 M HN 0.237 nan 8.290 nan 0.000 0.411 123 V N 0.722 120.594 119.914 -0.071 0.000 2.358 123 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 123 V C 2.279 178.357 176.094 -0.027 0.000 1.047 123 V CA 1.554 63.825 62.300 -0.048 0.000 1.035 123 V CB -0.646 31.156 31.823 -0.034 0.000 0.658 123 V HN 0.459 nan 8.190 nan 0.000 0.452 124 L N -0.360 120.851 121.223 -0.020 0.000 2.083 124 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 124 L C 2.640 179.503 176.870 -0.012 0.000 1.083 124 L CA 1.831 56.665 54.840 -0.010 0.000 0.752 124 L CB -0.958 41.098 42.059 -0.004 0.000 0.899 124 L HN 0.352 nan 8.230 nan 0.000 0.433 125 T N -0.536 114.006 114.554 -0.020 0.000 2.720 125 T HA -0.234 4.115 4.350 -0.001 0.000 0.268 125 T C 1.893 176.582 174.700 -0.018 0.000 1.037 125 T CA 1.689 63.778 62.100 -0.019 0.000 1.144 125 T CB -0.110 68.741 68.868 -0.028 0.000 0.864 125 T HN 0.122 nan 8.240 nan 0.000 0.444 126 K N 1.166 121.550 120.400 -0.026 0.000 2.026 126 K HA -0.023 4.297 4.320 -0.001 0.000 0.208 126 K C 2.081 178.676 176.600 -0.008 0.000 1.048 126 K CA 1.415 57.688 56.287 -0.022 0.000 0.929 126 K CB -0.430 32.051 32.500 -0.032 0.000 0.713 126 K HN 0.130 nan 8.250 nan 0.000 0.439 127 M N 1.080 120.677 119.600 -0.005 0.000 2.159 127 M HA -0.078 4.401 4.480 -0.001 0.000 0.263 127 M C 2.110 178.413 176.300 0.005 0.000 1.063 127 M CA 1.664 56.965 55.300 0.002 0.000 1.110 127 M CB -1.060 31.542 32.600 0.004 0.000 1.374 127 M HN 0.258 nan 8.290 nan 0.000 0.411 128 K N 0.709 121.111 120.400 0.004 0.000 2.026 128 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 128 K C 1.797 178.405 176.600 0.013 0.000 1.048 128 K CA 1.621 57.912 56.287 0.008 0.000 0.929 128 K CB 0.017 32.519 32.500 0.004 0.000 0.713 128 K HN 0.394 nan 8.250 nan 0.000 0.439 129 E N 0.438 120.643 120.200 0.008 0.000 2.106 129 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 129 E C 2.074 178.687 176.600 0.022 0.000 0.984 129 E CA 1.115 57.522 56.400 0.012 0.000 0.806 129 E CB -0.058 29.644 29.700 0.003 0.000 0.750 129 E HN 0.352 nan 8.360 nan 0.000 0.458 130 I N 1.093 121.675 120.570 0.020 0.000 2.226 130 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 130 I C 2.509 178.659 176.117 0.055 0.000 1.100 130 I CA 1.024 62.340 61.300 0.028 0.000 1.374 130 I CB -0.246 37.761 38.000 0.011 0.000 1.057 130 I HN 0.101 nan 8.210 nan 0.000 0.413 131 A N 0.336 123.186 122.820 0.049 0.000 1.898 131 A HA -0.210 4.109 4.320 -0.001 0.000 0.216 131 A C 2.190 179.843 177.584 0.115 0.000 1.181 131 A CA 1.569 53.657 52.037 0.085 0.000 0.620 131 A CB -0.566 18.466 19.000 0.053 0.000 0.819 131 A HN 0.435 nan 8.150 nan 0.000 0.442 132 E N -0.164 120.074 120.200 0.065 0.000 2.110 132 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 132 E C 2.272 178.899 176.600 0.044 0.000 0.988 132 E CA 0.909 57.335 56.400 0.044 0.000 0.804 132 E CB -0.293 29.421 29.700 0.024 0.000 0.745 132 E HN 0.623 nan 8.360 nan 0.000 0.458 133 A N 0.807 123.662 122.820 0.057 0.000 1.933 133 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 133 A C 2.023 179.650 177.584 0.072 0.000 1.175 133 A CA 1.367 53.435 52.037 0.051 0.000 0.628 133 A CB -0.631 18.401 19.000 0.053 0.000 0.814 133 A HN 0.413 nan 8.150 nan 0.000 0.444 134 Y N 0.300 120.594 120.300 -0.011 0.000 2.184 134 Y HA -0.015 4.534 4.550 -0.002 0.000 0.290 134 Y C 1.832 177.723 175.900 -0.014 0.000 1.129 134 Y CA 1.712 59.804 58.100 -0.013 0.000 1.144 134 Y CB -0.251 38.200 38.460 -0.015 0.000 0.995 134 Y HN 0.172 nan 8.280 nan 0.000 0.513 135 L N -0.314 120.856 121.223 -0.089 0.000 2.240 135 L HA 0.092 4.431 4.340 -0.001 0.000 0.211 135 L C 1.874 178.661 176.870 -0.138 0.000 1.106 135 L CA 0.893 55.632 54.840 -0.169 0.000 0.793 135 L CB -0.871 41.187 42.059 -0.002 0.000 0.927 135 L HN 0.511 nan 8.230 nan 0.000 0.446 136 G N 0.169 108.919 108.800 -0.083 0.000 2.179 136 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.257 136 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.257 136 G C 0.050 174.925 174.900 -0.041 0.000 1.010 136 G CA 0.692 45.755 45.100 -0.062 0.000 0.736 136 G HN 0.573 nan 8.290 nan 0.000 0.513 137 K N -0.957 119.426 120.400 -0.028 0.000 2.512 137 K HA 0.878 5.198 4.320 -0.001 0.000 0.263 137 K C 0.058 176.656 176.600 -0.004 0.000 0.966 137 K CA 0.140 56.416 56.287 -0.017 0.000 0.851 137 K CB 0.874 33.361 32.500 -0.022 0.000 1.395 137 K HN 0.732 nan 8.250 nan 0.000 0.440 138 T N 1.638 116.190 114.554 -0.003 0.000 2.870 138 T HA 0.401 4.750 4.350 -0.001 0.000 0.300 138 T C -0.103 174.600 174.700 0.005 0.000 0.989 138 T CA -0.204 61.898 62.100 0.002 0.000 1.139 138 T CB 0.561 69.429 68.868 0.001 0.000 0.920 138 T HN 0.422 nan 8.240 nan 0.000 0.537 139 V N 4.348 124.268 119.914 0.009 0.000 2.398 139 V HA 0.329 4.449 4.120 -0.001 0.000 0.286 139 V C 0.785 176.884 176.094 0.008 0.000 1.026 139 V CA -0.247 62.060 62.300 0.011 0.000 0.868 139 V CB 1.568 33.402 31.823 0.018 0.000 0.982 139 V HN 1.061 nan 8.190 nan 0.000 0.443 140 T N 2.439 116.996 114.554 0.006 0.000 3.174 140 T HA 0.150 4.499 4.350 -0.001 0.000 0.252 140 T C 0.707 175.409 174.700 0.002 0.000 0.984 140 T CA -0.108 61.994 62.100 0.004 0.000 1.113 140 T CB 0.208 69.078 68.868 0.002 0.000 1.088 140 T HN 0.539 nan 8.240 nan 0.000 0.442 141 N N 2.222 120.923 118.700 0.002 0.000 2.514 141 N HA 0.620 5.360 4.740 -0.001 0.000 0.277 141 N C -0.653 174.857 175.510 -0.001 0.000 1.126 141 N CA 0.053 53.102 53.050 -0.001 0.000 0.978 141 N CB 1.345 39.831 38.487 -0.002 0.000 1.106 141 N HN 0.472 nan 8.380 nan 0.000 0.461 142 A N 1.021 123.838 122.820 -0.004 0.000 2.612 142 A HA 0.547 4.867 4.320 -0.001 0.000 0.293 142 A C -1.231 176.346 177.584 -0.011 0.000 1.075 142 A CA -0.624 51.410 52.037 -0.006 0.000 0.680 142 A CB 1.205 20.203 19.000 -0.003 0.000 1.279 142 A HN 0.323 nan 8.150 nan 0.000 0.411 143 V N 1.364 121.268 119.914 -0.016 0.000 2.417 143 V HA 0.563 4.682 4.120 -0.001 0.000 0.291 143 V C -0.488 175.593 176.094 -0.023 0.000 1.024 143 V CA -0.395 61.891 62.300 -0.023 0.000 0.861 143 V CB 1.497 33.301 31.823 -0.033 0.000 0.985 143 V HN 0.727 nan 8.190 nan 0.000 0.436 144 V N 4.140 124.040 119.914 -0.024 0.000 2.555 144 V HA 0.596 4.715 4.120 -0.001 0.000 0.302 144 V C 0.328 176.397 176.094 -0.043 0.000 1.038 144 V CA -0.548 61.737 62.300 -0.024 0.000 0.887 144 V CB 2.322 34.138 31.823 -0.011 0.000 0.991 144 V HN 0.981 nan 8.190 nan 0.000 0.434 145 T N 1.520 116.039 114.554 -0.058 0.000 2.934 145 T HA 0.862 5.212 4.350 -0.001 0.000 0.283 145 T C -0.393 174.219 174.700 -0.147 0.000 1.005 145 T CA -0.580 61.461 62.100 -0.098 0.000 1.041 145 T CB 1.791 70.600 68.868 -0.098 0.000 1.042 145 T HN 1.068 nan 8.240 nan 0.000 0.505 146 V N -2.560 117.215 119.914 -0.232 0.000 3.188 146 V HA 0.757 4.877 4.120 -0.001 0.000 0.305 146 V C -3.316 172.419 176.094 -0.598 0.000 1.232 146 V CA -3.175 58.849 62.300 -0.460 0.000 1.043 146 V CB 1.413 33.033 31.823 -0.339 0.000 1.068 146 V HN 0.689 nan 8.190 nan 0.000 0.439 147 P HA 0.323 nan 4.420 nan 0.000 0.269 147 P C 0.715 177.612 177.300 -0.672 0.000 1.209 147 P CA 0.594 63.143 63.100 -0.919 0.000 0.776 147 P CB 1.087 31.847 31.700 -1.566 0.000 0.876 148 A N 3.006 125.598 122.820 -0.379 0.000 2.024 148 A HA -0.216 4.104 4.320 -0.001 0.000 0.220 148 A C 1.566 179.119 177.584 -0.052 0.000 1.164 148 A CA 1.712 53.655 52.037 -0.156 0.000 0.643 148 A CB -1.675 17.296 19.000 -0.049 0.000 0.806 148 A HN 0.758 nan 8.150 nan 0.000 0.451 149 Y N -3.668 116.659 120.300 0.044 0.000 2.546 149 Y HA 0.432 4.981 4.550 -0.000 0.000 0.287 149 Y C 0.236 176.280 175.900 0.241 0.000 1.158 149 Y CA -1.649 56.518 58.100 0.112 0.000 1.307 149 Y CB -0.746 37.769 38.460 0.091 0.000 1.036 149 Y HN 0.068 nan 8.280 nan 0.000 0.532 150 F N 4.133 123.959 119.950 -0.207 0.000 2.572 150 F HA 0.083 4.609 4.527 -0.002 0.000 0.370 150 F C 0.737 176.537 175.800 -0.000 0.000 1.103 150 F CA -1.077 56.874 58.000 -0.082 0.000 1.286 150 F CB -0.026 38.880 39.000 -0.156 0.000 1.105 150 F HN 0.319 nan 8.300 nan 0.000 0.583 151 N N 1.222 119.975 118.700 0.089 0.000 2.476 151 N HA 0.116 4.856 4.740 -0.001 0.000 0.287 151 N C 0.481 176.003 175.510 0.019 0.000 1.262 151 N CA -0.416 52.663 53.050 0.048 0.000 0.980 151 N CB 0.211 38.709 38.487 0.019 0.000 1.163 151 N HN 0.345 nan 8.380 nan 0.000 0.592 152 D N -0.859 119.549 120.400 0.013 0.000 2.149 152 D HA -0.167 4.473 4.640 -0.001 0.000 0.198 152 D C 1.567 177.858 176.300 -0.015 0.000 0.990 152 D CA 1.279 55.282 54.000 0.006 0.000 0.839 152 D CB -0.447 40.356 40.800 0.005 0.000 0.948 152 D HN 0.554 nan 8.370 nan 0.000 0.460 153 S N -0.020 115.659 115.700 -0.036 0.000 2.355 153 S HA -0.168 4.301 4.470 -0.001 0.000 0.222 153 S C 1.871 176.417 174.600 -0.089 0.000 1.031 153 S CA 1.152 59.320 58.200 -0.054 0.000 0.993 153 S CB -0.034 63.133 63.200 -0.054 0.000 0.859 153 S HN 0.226 nan 8.310 nan 0.000 0.453 154 Q N 0.130 119.828 119.800 -0.170 0.000 2.124 154 Q HA -0.047 4.293 4.340 -0.001 0.000 0.202 154 Q C 2.494 178.444 176.000 -0.083 0.000 0.977 154 Q CA 1.325 56.932 55.803 -0.326 0.000 0.850 154 Q CB -0.139 28.040 28.738 -0.932 0.000 0.901 154 Q HN 0.490 nan 8.270 nan 0.000 0.429 155 R N 0.139 120.655 120.500 0.025 0.000 2.075 155 R HA -0.167 4.173 4.340 -0.001 0.000 0.232 155 R C 2.315 178.642 176.300 0.045 0.000 1.126 155 R CA 1.383 57.542 56.100 0.098 0.000 0.963 155 R CB -0.135 30.214 30.300 0.081 0.000 0.858 155 R HN 0.150 nan 8.270 nan 0.000 0.435 156 Q N 0.856 120.662 119.800 0.010 0.000 2.050 156 Q HA -0.101 4.238 4.340 -0.001 0.000 0.202 156 Q C 1.927 177.924 176.000 -0.005 0.000 0.980 156 Q CA 2.118 57.919 55.803 -0.002 0.000 0.840 156 Q CB -0.264 28.464 28.738 -0.016 0.000 0.898 156 Q HN 0.328 nan 8.270 nan 0.000 0.424 157 A N -0.824 121.988 122.820 -0.014 0.000 1.933 157 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 157 A C 2.274 179.870 177.584 0.020 0.000 1.175 157 A CA 1.891 53.922 52.037 -0.011 0.000 0.628 157 A CB -0.929 18.056 19.000 -0.025 0.000 0.814 157 A HN 0.498 nan 8.150 nan 0.000 0.444 158 T N -0.537 114.046 114.554 0.050 0.000 2.777 158 T HA -0.100 4.249 4.350 -0.001 0.000 0.266 158 T C 1.984 176.709 174.700 0.042 0.000 1.040 158 T CA 1.517 63.662 62.100 0.075 0.000 1.141 158 T CB -0.128 68.823 68.868 0.138 0.000 0.868 158 T HN 0.594 nan 8.240 nan 0.000 0.444 159 K N 0.836 121.254 120.400 0.031 0.000 2.057 159 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 159 K C 1.658 178.263 176.600 0.010 0.000 1.049 159 K CA 1.534 57.831 56.287 0.016 0.000 0.931 159 K CB -0.110 32.396 32.500 0.010 0.000 0.714 159 K HN 0.159 nan 8.250 nan 0.000 0.440 160 D N 0.639 121.042 120.400 0.006 0.000 2.144 160 D HA -0.147 4.492 4.640 -0.001 0.000 0.199 160 D C 1.771 178.076 176.300 0.008 0.000 0.984 160 D CA 1.306 55.305 54.000 -0.001 0.000 0.834 160 D CB -0.214 40.577 40.800 -0.015 0.000 0.955 160 D HN 0.357 nan 8.370 nan 0.000 0.465 161 A N 0.798 123.628 122.820 0.016 0.000 1.940 161 A HA -0.062 4.258 4.320 -0.001 0.000 0.219 161 A C 2.373 179.965 177.584 0.013 0.000 1.176 161 A CA 2.170 54.219 52.037 0.020 0.000 0.631 161 A CB -1.060 17.955 19.000 0.025 0.000 0.814 161 A HN 0.315 nan 8.150 nan 0.000 0.446 162 G N -1.107 107.700 108.800 0.012 0.000 2.414 162 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.215 162 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.215 162 G C 1.594 176.497 174.900 0.006 0.000 1.188 162 G CA 1.623 46.728 45.100 0.007 0.000 0.783 162 G HN 0.418 nan 8.290 nan 0.000 0.537 163 T N 1.609 116.167 114.554 0.006 0.000 2.665 163 T HA -0.125 4.224 4.350 -0.001 0.000 0.268 163 T C 2.372 177.077 174.700 0.008 0.000 1.035 163 T CA 1.241 63.344 62.100 0.005 0.000 1.151 163 T CB -0.234 68.636 68.868 0.003 0.000 0.862 163 T HN 0.246 nan 8.240 nan 0.000 0.438 164 I N 1.311 121.888 120.570 0.012 0.000 2.335 164 I HA -0.172 3.997 4.170 -0.001 0.000 0.251 164 I C 2.649 178.775 176.117 0.015 0.000 1.129 164 I CA 1.051 62.362 61.300 0.018 0.000 1.402 164 I CB -0.379 37.638 38.000 0.028 0.000 1.069 164 I HN 0.192 nan 8.210 nan 0.000 0.424 165 A N 0.281 123.106 122.820 0.009 0.000 2.235 165 A HA 0.269 4.589 4.320 -0.001 0.000 0.208 165 A C 1.808 179.394 177.584 0.004 0.000 1.172 165 A CA 0.819 52.858 52.037 0.004 0.000 0.786 165 A CB -0.631 18.369 19.000 -0.000 0.000 0.804 165 A HN 0.594 nan 8.150 nan 0.000 0.479 166 G N -1.484 107.320 108.800 0.006 0.000 2.132 166 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.234 166 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.234 166 G C -0.064 174.838 174.900 0.004 0.000 0.989 166 G CA 0.247 45.350 45.100 0.006 0.000 0.676 166 G HN 0.431 nan 8.290 nan 0.000 0.522 167 L N 0.176 121.401 121.223 0.004 0.000 2.322 167 L HA 0.520 4.860 4.340 -0.001 0.000 0.279 167 L C 0.309 177.180 176.870 0.002 0.000 1.036 167 L CA -1.169 53.672 54.840 0.003 0.000 0.807 167 L CB 1.595 43.655 42.059 0.002 0.000 1.226 167 L HN 0.150 nan 8.230 nan 0.000 0.433 168 N N 1.958 120.658 118.700 0.001 0.000 2.500 168 N HA 0.180 4.919 4.740 -0.001 0.000 0.236 168 N C -0.912 174.597 175.510 -0.002 0.000 1.022 168 N CA -0.422 52.628 53.050 -0.001 0.000 0.935 168 N CB 1.023 39.509 38.487 -0.001 0.000 1.147 168 N HN 0.271 nan 8.380 nan 0.000 0.512 169 V N 6.031 125.944 119.914 -0.002 0.000 2.390 169 V HA 0.001 4.121 4.120 -0.001 0.000 0.260 169 V C 1.871 177.961 176.094 -0.007 0.000 1.043 169 V CA -0.038 62.259 62.300 -0.004 0.000 1.047 169 V CB -0.216 31.605 31.823 -0.002 0.000 1.066 169 V HN 0.720 nan 8.190 nan 0.000 0.481 170 L N 3.658 124.875 121.223 -0.009 0.000 2.083 170 L HA -0.003 4.337 4.340 -0.001 0.000 0.209 170 L C 1.328 178.190 176.870 -0.014 0.000 1.083 170 L CA 1.458 56.291 54.840 -0.012 0.000 0.752 170 L CB -0.138 41.912 42.059 -0.015 0.000 0.899 170 L HN 0.663 nan 8.230 nan 0.000 0.433 171 R N -0.845 119.645 120.500 -0.017 0.000 2.739 171 R HA 0.300 4.640 4.340 -0.001 0.000 0.266 171 R C -1.913 174.373 176.300 -0.023 0.000 1.044 171 R CA -0.710 55.378 56.100 -0.019 0.000 0.885 171 R CB 1.470 31.755 30.300 -0.025 0.000 1.260 171 R HN -0.204 nan 8.270 nan 0.000 0.477 172 I N 5.758 126.315 120.570 -0.022 0.000 2.330 172 I HA 0.384 4.554 4.170 -0.001 0.000 0.289 172 I C 0.390 176.480 176.117 -0.046 0.000 1.001 172 I CA -0.554 60.730 61.300 -0.026 0.000 1.193 172 I CB 1.012 39.010 38.000 -0.004 0.000 1.345 172 I HN 0.541 nan 8.210 nan 0.000 0.461 173 I N 3.829 124.357 120.570 -0.071 0.000 2.846 173 I HA 0.599 4.768 4.170 -0.001 0.000 0.307 173 I C -0.219 175.819 176.117 -0.132 0.000 1.053 173 I CA -0.955 60.283 61.300 -0.103 0.000 1.050 173 I CB 1.953 39.879 38.000 -0.125 0.000 1.239 173 I HN 0.251 nan 8.210 nan 0.000 0.439 174 N N 3.053 121.659 118.700 -0.157 0.000 2.518 174 N HA 0.083 4.822 4.740 -0.001 0.000 0.266 174 N C 0.530 175.932 175.510 -0.179 0.000 1.196 174 N CA -0.029 52.915 53.050 -0.176 0.000 0.947 174 N CB 1.168 39.561 38.487 -0.156 0.000 1.098 174 N HN 0.707 nan 8.380 nan 0.000 0.450 175 E N 2.091 122.181 120.200 -0.183 0.000 2.058 175 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 175 E C -0.782 175.757 176.600 -0.101 0.000 0.997 175 E CA 1.230 57.547 56.400 -0.140 0.000 0.801 175 E CB -0.555 29.053 29.700 -0.153 0.000 0.746 175 E HN 0.591 nan 8.360 nan 0.000 0.450 176 P HA -0.129 nan 4.420 nan 0.000 0.217 176 P C 1.206 178.464 177.300 -0.069 0.000 1.150 176 P CA 1.433 64.505 63.100 -0.046 0.000 0.832 176 P CB -0.026 31.658 31.700 -0.026 0.000 0.787 177 T N 0.255 114.697 114.554 -0.186 0.000 2.746 177 T HA -0.060 4.290 4.350 -0.001 0.000 0.267 177 T C 2.092 176.585 174.700 -0.344 0.000 1.039 177 T CA 1.661 63.491 62.100 -0.449 0.000 1.142 177 T CB -0.779 67.674 68.868 -0.692 0.000 0.866 177 T HN 0.088 nan 8.240 nan 0.000 0.444 178 A N 1.503 124.200 122.820 -0.205 0.000 1.902 178 A HA 0.130 4.449 4.320 -0.001 0.000 0.217 178 A C 2.649 180.222 177.584 -0.019 0.000 1.181 178 A CA 1.847 53.821 52.037 -0.107 0.000 0.623 178 A CB -1.111 17.843 19.000 -0.075 0.000 0.818 178 A HN 0.504 nan 8.150 nan 0.000 0.443 179 A N -0.162 122.661 122.820 0.005 0.000 1.902 179 A HA 0.139 4.459 4.320 -0.001 0.000 0.217 179 A C 2.499 180.180 177.584 0.162 0.000 1.181 179 A CA 2.153 54.239 52.037 0.081 0.000 0.623 179 A CB -0.984 18.068 19.000 0.087 0.000 0.818 179 A HN 1.056 nan 8.150 nan 0.000 0.443 180 A N -0.110 122.797 122.820 0.146 0.000 1.898 180 A HA -0.062 4.258 4.320 -0.001 0.000 0.216 180 A C 2.101 179.838 177.584 0.255 0.000 1.181 180 A CA 1.476 53.658 52.037 0.242 0.000 0.620 180 A CB -0.600 18.626 19.000 0.377 0.000 0.819 180 A HN 0.488 nan 8.150 nan 0.000 0.442 181 I N -0.104 120.577 120.570 0.186 0.000 2.286 181 I HA -0.290 3.879 4.170 -0.001 0.000 0.248 181 I C 2.917 179.110 176.117 0.128 0.000 1.115 181 I CA 0.916 62.316 61.300 0.167 0.000 1.392 181 I CB -0.283 37.760 38.000 0.073 0.000 1.065 181 I HN 0.365 nan 8.210 nan 0.000 0.418 182 A N 0.107 122.975 122.820 0.079 0.000 1.940 182 A HA -0.235 4.085 4.320 -0.001 0.000 0.219 182 A C 1.842 179.262 177.584 -0.273 0.000 1.176 182 A CA 1.643 53.632 52.037 -0.081 0.000 0.631 182 A CB -0.867 17.948 19.000 -0.309 0.000 0.814 182 A HN 0.498 nan 8.150 nan 0.000 0.446 183 Y N -0.653 119.620 120.300 -0.044 0.000 2.470 183 Y HA 0.353 4.902 4.550 -0.001 0.000 0.284 183 Y C 1.751 177.665 175.900 0.023 0.000 1.188 183 Y CA 0.172 58.252 58.100 -0.034 0.000 1.269 183 Y CB -0.124 38.316 38.460 -0.034 0.000 1.094 183 Y HN 0.446 nan 8.280 nan 0.000 0.518 184 G N 0.404 109.296 108.800 0.153 0.000 2.168 184 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.257 184 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.257 184 G C 0.868 175.832 174.900 0.107 0.000 0.997 184 G CA 0.568 45.743 45.100 0.124 0.000 0.708 184 G HN 0.484 nan 8.290 nan 0.000 0.520 185 L N 0.671 121.976 121.223 0.136 0.000 2.622 185 L HA 0.083 4.422 4.340 -0.001 0.000 0.233 185 L C 2.251 179.117 176.870 -0.006 0.000 1.156 185 L CA 1.141 56.020 54.840 0.066 0.000 0.866 185 L CB -0.199 41.914 42.059 0.090 0.000 0.980 185 L HN 0.479 nan 8.230 nan 0.000 0.448 186 D N -0.550 119.890 120.400 0.066 0.000 2.349 186 D HA -0.063 4.576 4.640 -0.001 0.000 0.215 186 D C 0.577 176.849 176.300 -0.047 0.000 1.016 186 D CA -0.032 53.959 54.000 -0.015 0.000 0.870 186 D CB 0.073 41.024 40.800 0.252 0.000 0.917 186 D HN 0.168 nan 8.370 nan 0.000 0.524 187 K N 0.887 121.276 120.400 -0.018 0.000 2.436 187 K HA 0.277 4.596 4.320 -0.001 0.000 0.275 187 K C 0.607 177.174 176.600 -0.055 0.000 0.999 187 K CA 0.105 56.380 56.287 -0.020 0.000 0.980 187 K CB 0.465 32.965 32.500 -0.000 0.000 0.919 187 K HN 0.114 nan 8.250 nan 0.000 0.484 188 K N 1.626 121.999 120.400 -0.044 0.000 2.349 188 K HA 0.128 4.447 4.320 -0.001 0.000 0.288 188 K C 0.174 176.746 176.600 -0.047 0.000 1.058 188 K CA -0.219 56.036 56.287 -0.054 0.000 0.953 188 K CB 1.127 33.605 32.500 -0.038 0.000 0.997 188 K HN 0.478 nan 8.250 nan 0.000 0.477 189 V N 1.735 121.612 119.914 -0.063 0.000 3.252 189 V HA 0.437 4.556 4.120 -0.001 0.000 0.320 189 V C 1.184 177.250 176.094 -0.046 0.000 1.459 189 V CA 1.230 63.499 62.300 -0.052 0.000 1.095 189 V CB -0.569 31.212 31.823 -0.071 0.000 0.997 189 V HN 1.595 nan 8.190 nan 0.000 0.469 190 G N 1.283 110.056 108.800 -0.045 0.000 4.492 190 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.265 190 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.265 190 G C 0.595 175.469 174.900 -0.043 0.000 1.702 190 G CA -0.028 45.050 45.100 -0.036 0.000 1.266 190 G HN 1.538 nan 8.290 nan 0.000 0.643 191 A N 1.330 124.124 122.820 -0.043 0.000 2.257 191 A HA 0.676 4.996 4.320 -0.001 0.000 0.289 191 A C 0.588 178.131 177.584 -0.068 0.000 1.095 191 A CA 0.850 52.861 52.037 -0.043 0.000 0.836 191 A CB 0.239 19.223 19.000 -0.026 0.000 1.111 191 A HN 1.419 nan 8.150 nan 0.000 0.497 192 E N 0.621 120.785 120.200 -0.060 0.000 2.390 192 E HA 0.434 4.784 4.350 -0.001 0.000 0.261 192 E C -0.707 175.842 176.600 -0.085 0.000 1.076 192 E CA -0.369 55.985 56.400 -0.077 0.000 0.905 192 E CB 0.575 30.243 29.700 -0.053 0.000 0.984 192 E HN 0.412 nan 8.360 nan 0.000 0.427 193 R N 2.039 122.469 120.500 -0.117 0.000 2.744 193 R HA 0.398 4.738 4.340 -0.001 0.000 0.279 193 R C -0.964 175.299 176.300 -0.061 0.000 0.977 193 R CA -1.074 54.953 56.100 -0.123 0.000 0.906 193 R CB 1.520 31.654 30.300 -0.276 0.000 1.197 193 R HN 0.618 nan 8.270 nan 0.000 0.463 194 N N 1.113 119.818 118.700 0.008 0.000 2.424 194 N HA 0.349 5.088 4.740 -0.001 0.000 0.271 194 N C -0.794 174.745 175.510 0.049 0.000 0.985 194 N CA -0.367 52.705 53.050 0.036 0.000 0.921 194 N CB 2.345 40.869 38.487 0.062 0.000 1.149 194 N HN 0.151 nan 8.380 nan 0.000 0.492 195 V N 2.655 122.595 119.914 0.042 0.000 2.604 195 V HA 0.448 4.567 4.120 -0.001 0.000 0.305 195 V C -0.065 176.059 176.094 0.051 0.000 1.043 195 V CA -0.906 61.417 62.300 0.039 0.000 0.888 195 V CB 2.317 34.169 31.823 0.047 0.000 0.995 195 V HN 0.483 nan 8.190 nan 0.000 0.429 196 L N 5.612 126.848 121.223 0.022 0.000 2.313 196 L HA 0.633 4.972 4.340 -0.001 0.000 0.283 196 L C -1.019 175.886 176.870 0.058 0.000 1.013 196 L CA -0.392 54.482 54.840 0.057 0.000 0.816 196 L CB 1.093 43.197 42.059 0.075 0.000 1.236 196 L HN 0.448 nan 8.230 nan 0.000 0.419 197 I N 5.432 126.056 120.570 0.090 0.000 2.339 197 I HA 0.225 4.394 4.170 -0.001 0.000 0.290 197 I C -0.697 175.517 176.117 0.162 0.000 0.994 197 I CA -0.220 61.141 61.300 0.102 0.000 1.191 197 I CB 1.065 39.104 38.000 0.065 0.000 1.343 197 I HN 0.529 nan 8.210 nan 0.000 0.458 198 F N 6.362 126.345 119.950 0.055 0.000 2.308 198 F HA 0.376 4.903 4.527 -0.001 0.000 0.370 198 F C -0.218 175.679 175.800 0.162 0.000 1.100 198 F CA -0.450 57.631 58.000 0.135 0.000 1.108 198 F CB 0.586 39.681 39.000 0.157 0.000 1.293 198 F HN 0.381 nan 8.300 nan 0.000 0.478 199 D N 6.686 127.079 120.400 -0.011 0.000 2.461 199 D HA 0.241 4.880 4.640 -0.001 0.000 0.240 199 D C -1.717 174.654 176.300 0.118 0.000 1.094 199 D CA -0.324 53.712 54.000 0.061 0.000 0.868 199 D CB 1.236 42.048 40.800 0.020 0.000 1.062 199 D HN 0.485 nan 8.370 nan 0.000 0.530 200 L N 4.567 125.888 121.223 0.163 0.000 2.324 200 L HA 0.721 5.060 4.340 -0.001 0.000 0.274 200 L C 0.419 177.381 176.870 0.154 0.000 1.012 200 L CA -0.239 54.710 54.840 0.182 0.000 0.859 200 L CB 1.158 43.283 42.059 0.110 0.000 1.224 200 L HN 0.405 nan 8.230 nan 0.000 0.429 201 G N 2.329 111.208 108.800 0.132 0.000 2.773 201 G HA2 0.401 4.361 3.960 -0.001 0.000 0.186 201 G HA3 0.401 4.361 3.960 -0.001 0.000 0.186 201 G C 0.679 175.643 174.900 0.106 0.000 1.411 201 G CA -0.008 45.163 45.100 0.118 0.000 1.054 201 G HN 0.671 nan 8.290 nan 0.000 0.579 202 G N -1.312 107.567 108.800 0.131 0.000 2.494 202 G HA2 0.327 4.286 3.960 -0.001 0.000 0.216 202 G HA3 0.327 4.286 3.960 -0.001 0.000 0.216 202 G C 1.132 176.075 174.900 0.071 0.000 1.140 202 G CA 1.437 46.613 45.100 0.126 0.000 0.801 202 G HN 1.064 nan 8.290 nan 0.000 0.536 203 G N -0.860 107.990 108.800 0.083 0.000 2.797 203 G HA2 0.351 4.310 3.960 -0.001 0.000 0.209 203 G HA3 0.351 4.310 3.960 -0.001 0.000 0.209 203 G C 0.442 175.366 174.900 0.040 0.000 1.080 203 G CA 0.919 46.058 45.100 0.065 0.000 0.897 203 G HN 0.663 nan 8.290 nan 0.000 0.641 204 T N -1.958 112.637 114.554 0.067 0.000 2.907 204 T HA 0.689 5.039 4.350 -0.001 0.000 0.292 204 T C -1.636 173.156 174.700 0.153 0.000 1.043 204 T CA -0.950 61.198 62.100 0.079 0.000 1.003 204 T CB 2.692 71.609 68.868 0.083 0.000 1.084 204 T HN 0.137 nan 8.240 nan 0.000 0.483 205 F N 1.890 121.813 119.950 -0.045 0.000 2.460 205 F HA 0.575 5.101 4.527 -0.001 0.000 0.341 205 F C -1.426 174.320 175.800 -0.090 0.000 1.130 205 F CA -1.651 56.291 58.000 -0.097 0.000 0.962 205 F CB 1.224 40.161 39.000 -0.104 0.000 1.171 205 F HN 0.636 nan 8.300 nan 0.000 0.436 206 D N 5.896 126.049 120.400 -0.412 0.000 2.502 206 D HA 0.431 5.070 4.640 -0.001 0.000 0.249 206 D C -1.122 174.855 176.300 -0.538 0.000 1.092 206 D CA -0.231 53.521 54.000 -0.414 0.000 0.839 206 D CB 3.013 43.749 40.800 -0.106 0.000 1.264 206 D HN 0.229 nan 8.370 nan 0.000 0.511 207 V N 1.789 121.396 119.914 -0.512 0.000 2.409 207 V HA 0.415 4.534 4.120 -0.001 0.000 0.291 207 V C -0.192 175.834 176.094 -0.114 0.000 1.020 207 V CA -0.375 61.746 62.300 -0.299 0.000 0.848 207 V CB 1.736 33.391 31.823 -0.281 0.000 0.990 207 V HN 0.492 nan 8.190 nan 0.000 0.430 208 S N 5.619 121.303 115.700 -0.026 0.000 2.538 208 S HA 0.692 5.161 4.470 -0.001 0.000 0.288 208 S C -0.627 174.006 174.600 0.056 0.000 1.108 208 S CA -0.487 57.722 58.200 0.015 0.000 0.971 208 S CB 1.759 64.967 63.200 0.014 0.000 1.041 208 S HN 0.531 nan 8.310 nan 0.000 0.483 209 I N 3.499 124.109 120.570 0.066 0.000 2.362 209 I HA 0.401 4.570 4.170 -0.001 0.000 0.289 209 I C -0.945 175.222 176.117 0.084 0.000 0.994 209 I CA -0.557 60.793 61.300 0.083 0.000 1.158 209 I CB 1.049 39.104 38.000 0.092 0.000 1.315 209 I HN 0.344 nan 8.210 nan 0.000 0.451 210 L N 5.628 126.909 121.223 0.097 0.000 2.334 210 L HA 0.583 4.922 4.340 -0.001 0.000 0.276 210 L C -0.201 176.712 176.870 0.071 0.000 1.014 210 L CA -0.570 54.343 54.840 0.121 0.000 0.815 210 L CB 1.982 44.173 42.059 0.219 0.000 1.268 210 L HN 0.447 nan 8.230 nan 0.000 0.428 211 T N 3.483 118.066 114.554 0.047 0.000 2.786 211 T HA 0.646 4.995 4.350 -0.001 0.000 0.283 211 T C -0.283 174.366 174.700 -0.085 0.000 0.992 211 T CA -0.236 61.858 62.100 -0.011 0.000 0.954 211 T CB 0.906 69.776 68.868 0.003 0.000 0.934 211 T HN 0.270 nan 8.240 nan 0.000 0.440 212 I N 2.789 123.251 120.570 -0.180 0.000 2.433 212 I HA 0.584 4.753 4.170 -0.001 0.000 0.292 212 I C -0.036 175.934 176.117 -0.245 0.000 1.001 212 I CA -0.711 60.377 61.300 -0.354 0.000 1.119 212 I CB 2.027 39.676 38.000 -0.584 0.000 1.289 212 I HN 0.542 nan 8.210 nan 0.000 0.438 213 E N 5.391 125.459 120.200 -0.220 0.000 2.311 213 E HA 0.183 4.533 4.350 -0.001 0.000 0.281 213 E C -1.268 175.259 176.600 -0.122 0.000 0.905 213 E CA -0.451 55.863 56.400 -0.143 0.000 0.778 213 E CB 1.136 30.782 29.700 -0.090 0.000 1.240 213 E HN 0.659 nan 8.360 nan 0.000 0.410 214 D N 3.278 123.616 120.400 -0.104 0.000 2.837 214 D HA -0.212 4.427 4.640 -0.001 0.000 0.230 214 D C 0.691 176.947 176.300 -0.074 0.000 1.152 214 D CA 1.732 55.689 54.000 -0.072 0.000 0.736 214 D CB -1.248 39.525 40.800 -0.046 0.000 1.084 214 D HN 1.014 nan 8.370 nan 0.000 0.429 215 G N -0.648 108.077 108.800 -0.124 0.000 2.162 215 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.260 215 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.260 215 G C 0.357 175.216 174.900 -0.069 0.000 0.976 215 G CA 0.400 45.439 45.100 -0.102 0.000 0.655 215 G HN 0.546 nan 8.290 nan 0.000 0.533 216 I N 0.442 120.944 120.570 -0.113 0.000 2.359 216 I HA 0.559 4.729 4.170 -0.001 0.000 0.294 216 I C -0.032 176.033 176.117 -0.087 0.000 0.987 216 I CA -0.996 60.300 61.300 -0.006 0.000 1.225 216 I CB 0.991 38.993 38.000 0.003 0.000 1.366 216 I HN -0.072 nan 8.210 nan 0.000 0.466 217 F N 4.209 124.156 119.950 -0.004 0.000 2.422 217 F HA 0.428 4.954 4.527 -0.001 0.000 0.333 217 F C 0.424 176.225 175.800 0.002 0.000 1.095 217 F CA -0.500 57.498 58.000 -0.002 0.000 1.038 217 F CB 1.235 40.233 39.000 -0.002 0.000 1.156 217 F HN 0.400 nan 8.300 nan 0.000 0.483 218 E N 2.159 122.465 120.200 0.177 0.000 2.241 218 E HA 0.415 4.765 4.350 -0.001 0.000 0.263 218 E C -1.723 174.944 176.600 0.112 0.000 0.882 218 E CA -0.622 55.844 56.400 0.111 0.000 0.769 218 E CB 1.842 31.577 29.700 0.059 0.000 1.185 218 E HN 0.414 nan 8.360 nan 0.000 0.415 219 V N 6.042 126.013 119.914 0.095 0.000 2.370 219 V HA 0.023 4.143 4.120 -0.001 0.000 0.257 219 V C 1.270 177.403 176.094 0.065 0.000 1.064 219 V CA -0.121 62.227 62.300 0.080 0.000 0.975 219 V CB 0.610 32.470 31.823 0.062 0.000 1.067 219 V HN 0.655 nan 8.190 nan 0.000 0.485 220 K N 3.534 123.973 120.400 0.065 0.000 2.025 220 K HA -0.021 4.298 4.320 -0.001 0.000 0.207 220 K C 0.832 177.463 176.600 0.051 0.000 1.049 220 K CA 1.322 57.642 56.287 0.055 0.000 0.933 220 K CB 0.115 32.649 32.500 0.057 0.000 0.714 220 K HN 0.882 nan 8.250 nan 0.000 0.438 221 S N -2.278 113.454 115.700 0.053 0.000 2.587 221 S HA 0.561 5.031 4.470 -0.001 0.000 0.269 221 S C -0.904 173.719 174.600 0.039 0.000 1.154 221 S CA -0.647 57.580 58.200 0.045 0.000 0.824 221 S CB 1.657 64.883 63.200 0.044 0.000 1.118 221 S HN 0.170 nan 8.310 nan 0.000 0.462 222 T N -1.676 112.894 114.554 0.027 0.000 2.916 222 T HA 0.954 5.304 4.350 -0.001 0.000 0.305 222 T C -0.371 174.312 174.700 -0.029 0.000 1.119 222 T CA -0.367 61.738 62.100 0.010 0.000 1.008 222 T CB 1.262 70.163 68.868 0.055 0.000 1.129 222 T HN 2.012 nan 8.240 nan 0.000 0.480 223 A N 0.277 123.042 122.820 -0.091 0.000 2.557 223 A HA 1.080 5.399 4.320 -0.001 0.000 0.292 223 A C 0.138 177.561 177.584 -0.267 0.000 1.139 223 A CA -0.218 51.739 52.037 -0.133 0.000 0.665 223 A CB 1.019 19.959 19.000 -0.099 0.000 1.285 223 A HN 2.450 nan 8.150 nan 0.000 0.433 224 G N -0.785 107.857 108.800 -0.264 0.000 2.302 224 G HA2 0.471 4.430 3.960 -0.001 0.000 0.276 224 G HA3 0.471 4.430 3.960 -0.001 0.000 0.276 224 G C -2.187 172.656 174.900 -0.096 0.000 1.316 224 G CA 0.210 45.083 45.100 -0.379 0.000 0.988 224 G HN 1.367 nan 8.290 nan 0.000 0.479 225 D N -0.584 119.817 120.400 0.002 0.000 2.763 225 D HA 0.514 5.153 4.640 -0.001 0.000 0.235 225 D C 1.454 177.776 176.300 0.036 0.000 1.334 225 D CA 0.446 54.487 54.000 0.068 0.000 0.950 225 D CB 1.361 42.265 40.800 0.173 0.000 1.433 225 D HN 0.755 nan 8.370 nan 0.000 0.580 226 T N 0.027 114.554 114.554 -0.046 0.000 3.163 226 T HA -0.050 4.300 4.350 -0.001 0.000 0.260 226 T C 0.715 175.213 174.700 -0.337 0.000 1.156 226 T CA 0.844 62.850 62.100 -0.157 0.000 1.072 226 T CB -0.182 68.553 68.868 -0.222 0.000 0.937 226 T HN 0.435 nan 8.240 nan 0.000 0.528 227 H N -0.105 118.986 119.070 0.034 0.000 2.587 227 H HA 0.519 5.074 4.556 -0.001 0.000 0.245 227 H C -0.978 174.350 175.328 0.001 0.000 1.238 227 H CA -0.634 55.422 56.048 0.013 0.000 0.963 227 H CB 0.532 30.280 29.762 -0.023 0.000 1.904 227 H HN 0.238 nan 8.280 nan 0.000 0.584 228 L N 0.510 121.777 121.223 0.074 0.000 2.439 228 L HA 0.692 5.032 4.340 -0.001 0.000 0.270 228 L C -0.459 176.388 176.870 -0.038 0.000 0.972 228 L CA -0.163 54.690 54.840 0.022 0.000 0.836 228 L CB 1.777 43.888 42.059 0.087 0.000 1.255 228 L HN 0.308 nan 8.230 nan 0.000 0.404 229 G N 1.871 110.536 108.800 -0.224 0.000 2.548 229 G HA2 0.415 4.374 3.960 -0.001 0.000 0.301 229 G HA3 0.415 4.374 3.960 -0.001 0.000 0.301 229 G C 0.287 174.787 174.900 -0.665 0.000 1.349 229 G CA -0.110 44.830 45.100 -0.267 0.000 0.792 229 G HN 0.834 nan 8.290 nan 0.000 0.481 230 G N -0.549 108.039 108.800 -0.354 0.000 2.475 230 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.220 230 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.220 230 G C 1.222 176.020 174.900 -0.169 0.000 1.125 230 G CA 1.672 46.637 45.100 -0.224 0.000 0.755 230 G HN 0.659 nan 8.290 nan 0.000 0.565 231 E N 0.356 120.491 120.200 -0.109 0.000 2.153 231 E HA -0.108 4.242 4.350 -0.001 0.000 0.194 231 E C 1.934 178.499 176.600 -0.059 0.000 0.988 231 E CA 1.001 57.388 56.400 -0.022 0.000 0.811 231 E CB 0.023 29.735 29.700 0.021 0.000 0.746 231 E HN 0.412 nan 8.360 nan 0.000 0.466 232 D N -0.114 120.156 120.400 -0.216 0.000 2.178 232 D HA -0.122 4.518 4.640 -0.001 0.000 0.202 232 D C 1.568 177.862 176.300 -0.011 0.000 0.974 232 D CA 0.799 54.706 54.000 -0.155 0.000 0.841 232 D CB -0.045 40.624 40.800 -0.217 0.000 0.953 232 D HN 0.188 nan 8.370 nan 0.000 0.478 233 F N 1.803 121.819 119.950 0.111 0.000 2.206 233 F HA -0.037 4.489 4.527 -0.001 0.000 0.298 233 F C 2.109 178.028 175.800 0.198 0.000 1.090 233 F CA 0.296 58.373 58.000 0.127 0.000 1.323 233 F CB -0.868 38.311 39.000 0.298 0.000 1.028 233 F HN -0.158 nan 8.300 nan 0.000 0.492 234 D N -0.036 120.562 120.400 0.330 0.000 2.117 234 D HA -0.203 4.437 4.640 -0.001 0.000 0.197 234 D C 2.123 178.547 176.300 0.208 0.000 0.987 234 D CA 1.045 55.206 54.000 0.268 0.000 0.829 234 D CB -0.731 40.180 40.800 0.185 0.000 0.961 234 D HN 0.312 nan 8.370 nan 0.000 0.460 235 N N 0.737 119.523 118.700 0.143 0.000 2.104 235 N HA -0.171 4.568 4.740 -0.001 0.000 0.190 235 N C 1.692 177.264 175.510 0.103 0.000 1.024 235 N CA 0.707 53.819 53.050 0.104 0.000 0.853 235 N CB 0.185 38.706 38.487 0.057 0.000 1.008 235 N HN 0.002 nan 8.380 nan 0.000 0.424 236 R N 0.553 121.113 120.500 0.101 0.000 2.096 236 R HA -0.037 4.303 4.340 -0.001 0.000 0.235 236 R C 2.220 178.565 176.300 0.075 0.000 1.127 236 R CA 0.897 57.027 56.100 0.050 0.000 0.968 236 R CB -0.576 29.713 30.300 -0.017 0.000 0.861 236 R HN 0.466 nan 8.270 nan 0.000 0.440 237 M N -0.107 119.589 119.600 0.160 0.000 2.200 237 M HA -0.106 4.373 4.480 -0.001 0.000 0.265 237 M C 2.327 178.796 176.300 0.281 0.000 1.066 237 M CA 1.142 56.569 55.300 0.213 0.000 1.127 237 M CB -0.276 32.552 32.600 0.379 0.000 1.379 237 M HN -0.151 nan 8.290 nan 0.000 0.420 238 V N 1.306 121.379 119.914 0.264 0.000 2.287 238 V HA -0.314 3.806 4.120 -0.001 0.000 0.248 238 V C 1.698 177.900 176.094 0.181 0.000 1.053 238 V CA 2.319 64.768 62.300 0.249 0.000 1.027 238 V CB -1.049 30.870 31.823 0.159 0.000 0.646 238 V HN 0.538 nan 8.190 nan 0.000 0.447 239 N N -0.795 117.976 118.700 0.117 0.000 2.166 239 N HA -0.240 4.500 4.740 -0.001 0.000 0.186 239 N C 1.896 177.447 175.510 0.069 0.000 1.019 239 N CA 1.374 54.467 53.050 0.073 0.000 0.856 239 N CB -0.287 38.228 38.487 0.047 0.000 0.993 239 N HN 0.648 nan 8.380 nan 0.000 0.426 240 H N 0.120 119.151 119.070 -0.065 0.000 2.319 240 H HA -0.086 4.469 4.556 -0.001 0.000 0.299 240 H C 1.366 176.605 175.328 -0.148 0.000 1.092 240 H CA 1.697 57.637 56.048 -0.180 0.000 1.302 240 H CB -0.190 29.356 29.762 -0.361 0.000 1.373 240 H HN 0.153 nan 8.280 nan 0.000 0.497 241 F N -0.230 119.793 119.950 0.121 0.000 2.325 241 F HA 0.023 4.549 4.527 -0.001 0.000 0.299 241 F C 2.386 178.196 175.800 0.016 0.000 1.090 241 F CA 0.580 58.664 58.000 0.140 0.000 1.392 241 F CB -0.379 38.841 39.000 0.367 0.000 1.053 241 F HN 0.207 nan 8.300 nan 0.000 0.521 242 I N -0.302 120.343 120.570 0.125 0.000 2.226 242 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 242 I C 2.624 178.755 176.117 0.025 0.000 1.100 242 I CA 1.227 62.530 61.300 0.006 0.000 1.374 242 I CB -0.682 37.306 38.000 -0.019 0.000 1.057 242 I HN 0.088 nan 8.210 nan 0.000 0.413 243 A N 0.203 123.026 122.820 0.005 0.000 1.902 243 A HA -0.278 4.042 4.320 -0.001 0.000 0.217 243 A C 2.308 179.890 177.584 -0.003 0.000 1.181 243 A CA 1.991 54.020 52.037 -0.013 0.000 0.623 243 A CB -0.649 18.325 19.000 -0.043 0.000 0.818 243 A HN 0.505 nan 8.150 nan 0.000 0.443 244 E N -1.415 118.787 120.200 0.004 0.000 2.051 244 E HA -0.203 4.146 4.350 -0.001 0.000 0.192 244 E C 1.791 178.462 176.600 0.119 0.000 0.991 244 E CA 1.275 57.723 56.400 0.080 0.000 0.799 244 E CB -0.263 29.576 29.700 0.232 0.000 0.748 244 E HN 0.588 nan 8.360 nan 0.000 0.449 245 F N 1.753 121.661 119.950 -0.069 0.000 2.134 245 F HA -0.156 4.371 4.527 -0.001 0.000 0.299 245 F C 2.338 178.092 175.800 -0.076 0.000 1.097 245 F CA 1.736 59.633 58.000 -0.173 0.000 1.264 245 F CB -0.053 38.670 39.000 -0.462 0.000 1.001 245 F HN -0.112 nan 8.300 nan 0.000 0.479 246 K N 0.101 120.584 120.400 0.139 0.000 2.057 246 K HA -0.193 4.126 4.320 -0.001 0.000 0.207 246 K C 2.313 178.902 176.600 -0.019 0.000 1.049 246 K CA 1.414 57.744 56.287 0.072 0.000 0.931 246 K CB -0.097 32.430 32.500 0.045 0.000 0.714 246 K HN 0.250 nan 8.250 nan 0.000 0.440 247 R N -0.002 120.472 120.500 -0.044 0.000 2.066 247 R HA -0.108 4.231 4.340 -0.001 0.000 0.232 247 R C 2.633 178.850 176.300 -0.139 0.000 1.131 247 R CA 1.875 57.935 56.100 -0.066 0.000 0.955 247 R CB -0.279 29.991 30.300 -0.049 0.000 0.851 247 R HN 0.140 nan 8.270 nan 0.000 0.432 248 K N 0.601 120.848 120.400 -0.255 0.000 2.217 248 K HA -0.088 4.231 4.320 -0.001 0.000 0.202 248 K C 1.337 177.525 176.600 -0.687 0.000 1.051 248 K CA 1.338 57.334 56.287 -0.485 0.000 0.952 248 K CB -0.408 31.717 32.500 -0.624 0.000 0.736 248 K HN 0.379 nan 8.250 nan 0.000 0.453 249 H N -1.978 116.931 119.070 -0.268 0.000 3.233 249 H HA 0.228 4.783 4.556 -0.001 0.000 0.263 249 H C 1.082 176.355 175.328 -0.093 0.000 1.168 249 H CA 0.552 56.453 56.048 -0.245 0.000 1.159 249 H CB 0.690 30.142 29.762 -0.516 0.000 1.593 249 H HN 0.517 nan 8.280 nan 0.000 0.580 250 K N 1.584 121.993 120.400 0.015 0.000 3.016 250 K HA -0.259 4.061 4.320 -0.001 0.000 0.262 250 K C 0.029 176.683 176.600 0.091 0.000 1.043 250 K CA 1.703 58.015 56.287 0.042 0.000 0.761 250 K CB -2.821 29.699 32.500 0.033 0.000 1.230 250 K HN 0.498 nan 8.250 nan 0.000 0.485 251 K N 0.272 120.759 120.400 0.144 0.000 2.443 251 K HA 0.382 4.701 4.320 -0.001 0.000 0.252 251 K C -1.443 175.225 176.600 0.112 0.000 0.933 251 K CA -0.998 55.399 56.287 0.183 0.000 0.792 251 K CB 1.793 34.501 32.500 0.348 0.000 1.185 251 K HN 0.320 nan 8.250 nan 0.000 0.425 252 D N 3.726 124.105 120.400 -0.035 0.000 2.317 252 D HA 0.144 4.783 4.640 -0.001 0.000 0.234 252 D C 0.794 176.842 176.300 -0.420 0.000 1.112 252 D CA -0.512 53.405 54.000 -0.137 0.000 0.840 252 D CB 0.949 41.709 40.800 -0.066 0.000 1.078 252 D HN 0.604 nan 8.370 nan 0.000 0.486 253 I N 0.666 120.896 120.570 -0.568 0.000 3.793 253 I HA 0.012 4.181 4.170 -0.001 0.000 0.315 253 I C 1.294 177.202 176.117 -0.349 0.000 1.275 253 I CA -0.214 60.604 61.300 -0.802 0.000 1.214 253 I CB 0.144 37.610 38.000 -0.889 0.000 1.018 253 I HN 0.025 nan 8.210 nan 0.000 0.439 254 S N 1.862 117.434 115.700 -0.212 0.000 2.400 254 S HA -0.184 4.285 4.470 -0.001 0.000 0.234 254 S C 1.696 176.267 174.600 -0.048 0.000 1.049 254 S CA 1.846 59.987 58.200 -0.099 0.000 1.039 254 S CB -0.318 62.845 63.200 -0.061 0.000 0.856 254 S HN 0.585 nan 8.310 nan 0.000 0.465 255 E N 0.969 121.150 120.200 -0.033 0.000 2.489 255 E HA 0.101 4.450 4.350 -0.001 0.000 0.193 255 E C 0.377 177.009 176.600 0.053 0.000 1.057 255 E CA -0.031 56.380 56.400 0.019 0.000 0.866 255 E CB -0.273 29.448 29.700 0.034 0.000 0.916 255 E HN 0.320 nan 8.360 nan 0.000 0.500 256 N N 1.899 120.636 118.700 0.061 0.000 2.602 256 N HA 0.024 4.763 4.740 -0.001 0.000 0.238 256 N C 0.720 176.267 175.510 0.062 0.000 1.084 256 N CA 0.019 53.136 53.050 0.112 0.000 0.952 256 N CB 0.464 39.104 38.487 0.254 0.000 1.244 256 N HN -0.060 nan 8.380 nan 0.000 0.512 257 K N 1.974 122.409 120.400 0.060 0.000 2.059 257 K HA -0.239 4.081 4.320 -0.001 0.000 0.212 257 K C 1.741 178.375 176.600 0.057 0.000 1.050 257 K CA 1.437 57.759 56.287 0.058 0.000 0.927 257 K CB 0.116 32.658 32.500 0.069 0.000 0.714 257 K HN 0.454 nan 8.250 nan 0.000 0.447 258 R N 0.723 121.259 120.500 0.059 0.000 2.075 258 R HA -0.117 4.223 4.340 -0.001 0.000 0.232 258 R C 2.281 178.606 176.300 0.042 0.000 1.126 258 R CA 1.349 57.481 56.100 0.053 0.000 0.963 258 R CB -0.236 30.094 30.300 0.050 0.000 0.858 258 R HN 0.220 nan 8.270 nan 0.000 0.435 259 A N 0.290 123.136 122.820 0.042 0.000 1.883 259 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 259 A C 2.263 179.835 177.584 -0.020 0.000 1.186 259 A CA 1.771 53.816 52.037 0.012 0.000 0.624 259 A CB -0.672 18.343 19.000 0.025 0.000 0.822 259 A HN 0.233 nan 8.150 nan 0.000 0.444 260 V N -0.155 119.751 119.914 -0.014 0.000 2.295 260 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 260 V C 2.684 178.794 176.094 0.028 0.000 1.049 260 V CA 2.389 64.686 62.300 -0.005 0.000 1.024 260 V CB -0.792 31.035 31.823 0.006 0.000 0.648 260 V HN 0.590 nan 8.190 nan 0.000 0.447 261 R N 0.350 120.873 120.500 0.038 0.000 2.096 261 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 261 R C 2.363 178.686 176.300 0.038 0.000 1.127 261 R CA 1.570 57.697 56.100 0.045 0.000 0.968 261 R CB -0.461 29.871 30.300 0.053 0.000 0.861 261 R HN 0.463 nan 8.270 nan 0.000 0.440 262 R N -0.530 119.991 120.500 0.034 0.000 2.092 262 R HA -0.087 4.253 4.340 -0.001 0.000 0.231 262 R C 2.076 178.402 176.300 0.042 0.000 1.119 262 R CA 1.293 57.413 56.100 0.033 0.000 0.970 262 R CB -0.533 29.787 30.300 0.034 0.000 0.864 262 R HN 0.160 nan 8.270 nan 0.000 0.440 263 L N 1.253 122.503 121.223 0.045 0.000 2.093 263 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 263 L C 2.708 179.638 176.870 0.100 0.000 1.085 263 L CA 2.151 57.036 54.840 0.075 0.000 0.755 263 L CB -0.676 41.420 42.059 0.062 0.000 0.904 263 L HN 0.049 nan 8.230 nan 0.000 0.435 264 R N -1.099 119.452 120.500 0.086 0.000 2.081 264 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 264 R C 2.127 178.475 176.300 0.080 0.000 1.131 264 R CA 2.131 58.289 56.100 0.097 0.000 0.960 264 R CB -2.281 28.064 30.300 0.075 0.000 0.856 264 R HN 0.566 nan 8.270 nan 0.000 0.436 265 T N 0.409 114.993 114.554 0.050 0.000 2.746 265 T HA -0.017 4.332 4.350 -0.001 0.000 0.267 265 T C 2.401 177.120 174.700 0.032 0.000 1.039 265 T CA 1.572 63.691 62.100 0.031 0.000 1.142 265 T CB -0.499 68.375 68.868 0.010 0.000 0.866 265 T HN 0.683 nan 8.240 nan 0.000 0.444 266 A N 0.492 123.332 122.820 0.033 0.000 1.902 266 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 266 A C 2.703 180.304 177.584 0.028 0.000 1.181 266 A CA 1.452 53.495 52.037 0.010 0.000 0.623 266 A CB -1.287 17.711 19.000 -0.003 0.000 0.818 266 A HN 0.626 nan 8.150 nan 0.000 0.443 267 C N -0.899 118.456 119.300 0.091 0.000 2.429 267 C HA -0.074 4.386 4.460 -0.001 0.000 0.277 267 C C 2.708 177.769 174.990 0.118 0.000 1.262 267 C CA 1.159 60.274 59.018 0.162 0.000 1.733 267 C CB -0.910 26.987 27.740 0.262 0.000 2.010 267 C HN 0.694 nan 8.230 nan 0.000 0.483 268 E N 1.148 121.408 120.200 0.100 0.000 2.085 268 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 268 E C 2.316 178.936 176.600 0.033 0.000 0.994 268 E CA 1.357 57.809 56.400 0.085 0.000 0.801 268 E CB -0.368 29.381 29.700 0.082 0.000 0.743 268 E HN 0.616 nan 8.360 nan 0.000 0.453 269 R N -0.159 120.349 120.500 0.014 0.000 2.090 269 R HA -0.035 4.305 4.340 -0.001 0.000 0.228 269 R C 2.327 178.602 176.300 -0.042 0.000 1.110 269 R CA 1.241 57.331 56.100 -0.017 0.000 0.973 269 R CB -0.246 30.042 30.300 -0.021 0.000 0.869 269 R HN 0.147 nan 8.270 nan 0.000 0.440 270 A N 1.436 124.234 122.820 -0.036 0.000 1.902 270 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 270 A C 2.066 179.570 177.584 -0.133 0.000 1.181 270 A CA 1.676 53.679 52.037 -0.057 0.000 0.623 270 A CB -0.535 18.461 19.000 -0.007 0.000 0.818 270 A HN 0.401 nan 8.150 nan 0.000 0.443 271 K N -0.341 119.959 120.400 -0.167 0.000 2.032 271 K HA -0.184 4.136 4.320 -0.001 0.000 0.209 271 K C 2.249 178.686 176.600 -0.270 0.000 1.048 271 K CA 1.511 57.564 56.287 -0.390 0.000 0.927 271 K CB -0.226 32.148 32.500 -0.211 0.000 0.712 271 K HN 0.446 nan 8.250 nan 0.000 0.441 272 R N -0.205 120.220 120.500 -0.125 0.000 2.096 272 R HA -0.081 4.258 4.340 -0.001 0.000 0.235 272 R C 2.310 178.555 176.300 -0.093 0.000 1.127 272 R CA 1.827 57.875 56.100 -0.086 0.000 0.968 272 R CB -0.432 29.834 30.300 -0.056 0.000 0.861 272 R HN 0.280 nan 8.270 nan 0.000 0.440 273 T N 1.681 116.176 114.554 -0.097 0.000 2.821 273 T HA -0.042 4.308 4.350 -0.001 0.000 0.267 273 T C 1.735 176.381 174.700 -0.090 0.000 1.046 273 T CA 0.862 62.914 62.100 -0.080 0.000 1.139 273 T CB -0.060 68.766 68.868 -0.070 0.000 0.871 273 T HN 0.157 nan 8.240 nan 0.000 0.454 274 L N 0.978 122.115 121.223 -0.144 0.000 2.549 274 L HA 0.009 4.348 4.340 -0.001 0.000 0.229 274 L C 2.355 179.171 176.870 -0.090 0.000 1.158 274 L CA 0.493 55.250 54.840 -0.138 0.000 0.842 274 L CB -0.359 41.541 42.059 -0.265 0.000 0.952 274 L HN 0.206 nan 8.230 nan 0.000 0.452 275 S N -1.471 114.178 115.700 -0.086 0.000 2.496 275 S HA -0.010 4.460 4.470 -0.001 0.000 0.224 275 S C 1.887 176.468 174.600 -0.031 0.000 0.996 275 S CA 0.656 58.830 58.200 -0.045 0.000 0.927 275 S CB 0.283 63.459 63.200 -0.039 0.000 0.774 275 S HN 0.345 nan 8.310 nan 0.000 0.524 276 S N 0.250 115.929 115.700 -0.035 0.000 2.549 276 S HA 0.340 4.810 4.470 -0.001 0.000 0.225 276 S C 0.359 174.946 174.600 -0.021 0.000 1.039 276 S CA -0.357 57.828 58.200 -0.026 0.000 0.942 276 S CB 0.699 63.883 63.200 -0.027 0.000 0.881 276 S HN 0.245 nan 8.310 nan 0.000 0.503 277 S N 0.693 116.379 115.700 -0.025 0.000 2.627 277 S HA 0.365 4.835 4.470 -0.001 0.000 0.283 277 S C 0.684 175.278 174.600 -0.010 0.000 1.127 277 S CA -0.636 57.553 58.200 -0.017 0.000 0.863 277 S CB 1.714 64.901 63.200 -0.021 0.000 1.121 277 S HN 0.350 nan 8.310 nan 0.000 0.479 278 T N -1.221 113.333 114.554 0.000 0.000 3.107 278 T HA 0.164 4.513 4.350 -0.001 0.000 0.249 278 T C 0.185 174.896 174.700 0.019 0.000 1.096 278 T CA -0.016 62.092 62.100 0.014 0.000 1.012 278 T CB -0.292 68.586 68.868 0.017 0.000 0.977 278 T HN 0.614 nan 8.240 nan 0.000 0.527 279 Q N 0.314 120.119 119.800 0.007 0.000 2.435 279 Q HA 0.738 5.078 4.340 -0.001 0.000 0.282 279 Q C -2.083 173.914 176.000 -0.005 0.000 1.020 279 Q CA -1.216 54.595 55.803 0.013 0.000 0.820 279 Q CB 1.689 30.437 28.738 0.017 0.000 1.436 279 Q HN 0.220 nan 8.270 nan 0.000 0.395 280 A N 0.958 123.778 122.820 0.000 0.000 2.515 280 A HA 0.771 5.090 4.320 -0.001 0.000 0.298 280 A C -1.084 176.482 177.584 -0.029 0.000 1.059 280 A CA -0.577 51.446 52.037 -0.024 0.000 0.698 280 A CB 2.081 21.058 19.000 -0.038 0.000 1.289 280 A HN 0.611 nan 8.150 nan 0.000 0.404 281 S N 0.708 116.369 115.700 -0.066 0.000 2.525 281 S HA 0.667 5.137 4.470 -0.001 0.000 0.290 281 S C -0.484 174.019 174.600 -0.163 0.000 1.152 281 S CA -0.276 57.858 58.200 -0.109 0.000 1.072 281 S CB 0.706 63.835 63.200 -0.118 0.000 1.027 281 S HN 0.498 nan 8.310 nan 0.000 0.500 282 I N 2.760 123.186 120.570 -0.240 0.000 2.389 282 I HA 0.330 4.499 4.170 -0.001 0.000 0.288 282 I C -0.409 175.494 176.117 -0.358 0.000 0.999 282 I CA -0.190 60.931 61.300 -0.297 0.000 1.129 282 I CB 1.461 39.198 38.000 -0.439 0.000 1.288 282 I HN 0.575 nan 8.210 nan 0.000 0.444 283 E N 8.011 128.000 120.200 -0.351 0.000 2.402 283 E HA 0.459 4.809 4.350 -0.001 0.000 0.244 283 E C -1.026 175.431 176.600 -0.237 0.000 0.945 283 E CA -0.345 55.706 56.400 -0.582 0.000 0.774 283 E CB 2.086 31.201 29.700 -0.975 0.000 1.296 283 E HN 0.465 nan 8.360 nan 0.000 0.414 284 I N 1.946 122.552 120.570 0.059 0.000 2.377 284 I HA 0.276 4.446 4.170 -0.001 0.000 0.293 284 I C -0.203 176.103 176.117 0.316 0.000 0.987 284 I CA -0.902 60.502 61.300 0.172 0.000 1.185 284 I CB 1.352 39.475 38.000 0.205 0.000 1.341 284 I HN 0.239 nan 8.210 nan 0.000 0.455 285 D N 3.968 124.502 120.400 0.223 0.000 2.177 285 D HA 0.119 4.758 4.640 -0.001 0.000 0.247 285 D C 0.409 176.794 176.300 0.142 0.000 1.063 285 D CA 0.114 54.240 54.000 0.210 0.000 0.867 285 D CB 1.627 42.522 40.800 0.159 0.000 1.168 285 D HN 0.578 nan 8.370 nan 0.000 0.445 286 S N 1.812 117.587 115.700 0.125 0.000 3.524 286 S HA -0.185 4.285 4.470 -0.001 0.000 0.377 286 S C 1.034 175.688 174.600 0.091 0.000 0.949 286 S CA -0.069 58.183 58.200 0.087 0.000 1.264 286 S CB -1.021 62.209 63.200 0.051 0.000 0.918 286 S HN 0.558 nan 8.310 nan 0.000 0.517 287 L N 0.500 121.801 121.223 0.131 0.000 2.027 287 L HA 0.106 4.446 4.340 -0.001 0.000 0.206 287 L C 0.755 177.667 176.870 0.069 0.000 1.074 287 L CA 1.832 56.717 54.840 0.074 0.000 0.745 287 L CB 0.059 42.143 42.059 0.041 0.000 0.898 287 L HN 0.827 nan 8.230 nan 0.000 0.433 288 Y N -0.275 119.975 120.300 -0.085 0.000 2.442 288 Y HA 0.181 4.731 4.550 -0.001 0.000 0.330 288 Y C -0.088 175.819 175.900 0.012 0.000 1.100 288 Y CA -1.364 56.684 58.100 -0.088 0.000 1.034 288 Y CB 0.908 39.219 38.460 -0.248 0.000 1.285 288 Y HN 0.238 nan 8.280 nan 0.000 0.440 289 E N 3.839 123.817 120.200 -0.371 0.000 2.403 289 E HA -0.286 4.063 4.350 -0.001 0.000 0.241 289 E C 1.050 177.604 176.600 -0.077 0.000 1.201 289 E CA 1.076 57.322 56.400 -0.257 0.000 0.721 289 E CB -1.349 28.194 29.700 -0.262 0.000 1.245 289 E HN 1.308 nan 8.360 nan 0.000 0.392 290 G N -0.234 108.542 108.800 -0.039 0.000 2.168 290 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.263 290 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.263 290 G C 0.324 175.236 174.900 0.021 0.000 0.977 290 G CA 0.455 45.553 45.100 -0.005 0.000 0.659 290 G HN 0.447 nan 8.290 nan 0.000 0.533 291 I N 1.697 122.305 120.570 0.063 0.000 2.352 291 I HA 0.254 4.423 4.170 -0.001 0.000 0.290 291 I C -0.158 176.060 176.117 0.170 0.000 1.036 291 I CA -0.827 60.507 61.300 0.055 0.000 1.336 291 I CB 0.741 38.739 38.000 -0.003 0.000 1.407 291 I HN -0.070 nan 8.210 nan 0.000 0.497 292 D N 5.576 126.042 120.400 0.110 0.000 2.339 292 D HA 0.176 4.816 4.640 -0.001 0.000 0.245 292 D C -0.711 175.830 176.300 0.402 0.000 1.115 292 D CA 0.256 54.369 54.000 0.189 0.000 0.917 292 D CB 1.194 41.949 40.800 -0.075 0.000 1.192 292 D HN 0.206 nan 8.370 nan 0.000 0.428 293 F N 2.954 123.116 119.950 0.354 0.000 2.532 293 F HA 0.248 4.774 4.527 -0.001 0.000 0.365 293 F C -1.627 174.451 175.800 0.464 0.000 1.112 293 F CA -0.911 57.329 58.000 0.401 0.000 1.082 293 F CB 0.193 39.428 39.000 0.392 0.000 1.319 293 F HN 0.080 nan 8.300 nan 0.000 0.457 294 Y N 3.672 123.878 120.300 -0.157 0.000 2.328 294 Y HA 0.637 5.186 4.550 -0.001 0.000 0.337 294 Y C 0.584 176.245 175.900 -0.398 0.000 0.966 294 Y CA -0.978 56.974 58.100 -0.247 0.000 1.136 294 Y CB 1.631 40.039 38.460 -0.087 0.000 1.170 294 Y HN 0.594 nan 8.280 nan 0.000 0.470 295 T N 0.986 115.328 114.554 -0.354 0.000 2.637 295 T HA 0.743 5.092 4.350 -0.001 0.000 0.303 295 T C -1.270 173.317 174.700 -0.190 0.000 1.288 295 T CA -0.283 61.639 62.100 -0.297 0.000 1.040 295 T CB 0.962 69.531 68.868 -0.498 0.000 1.644 295 T HN 0.630 nan 8.240 nan 0.000 0.480 296 S N 0.164 115.841 115.700 -0.039 0.000 2.625 296 S HA 0.833 5.302 4.470 -0.001 0.000 0.271 296 S C -1.574 173.153 174.600 0.212 0.000 1.161 296 S CA -0.797 57.425 58.200 0.036 0.000 0.820 296 S CB 1.499 64.712 63.200 0.022 0.000 1.137 296 S HN 1.012 nan 8.310 nan 0.000 0.470 297 I N 1.564 122.257 120.570 0.205 0.000 2.752 297 I HA 0.585 4.754 4.170 -0.001 0.000 0.295 297 I C -0.492 175.709 176.117 0.140 0.000 1.219 297 I CA -0.408 61.045 61.300 0.255 0.000 1.030 297 I CB 2.334 40.584 38.000 0.416 0.000 1.259 297 I HN 1.096 nan 8.210 nan 0.000 0.423 298 T N 2.667 117.291 114.554 0.116 0.000 2.902 298 T HA 0.354 4.704 4.350 -0.001 0.000 0.280 298 T C 0.996 175.762 174.700 0.110 0.000 0.992 298 T CA -0.515 61.636 62.100 0.085 0.000 1.015 298 T CB 1.733 70.641 68.868 0.065 0.000 1.044 298 T HN 0.818 nan 8.240 nan 0.000 0.520 299 R N 0.570 121.128 120.500 0.097 0.000 2.081 299 R HA -0.050 4.290 4.340 -0.001 0.000 0.235 299 R C 2.447 178.847 176.300 0.167 0.000 1.131 299 R CA 1.445 57.634 56.100 0.147 0.000 0.960 299 R CB -0.993 29.365 30.300 0.096 0.000 0.856 299 R HN 0.827 nan 8.270 nan 0.000 0.436 300 A N 1.099 123.974 122.820 0.092 0.000 1.883 300 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 300 A C 2.175 179.774 177.584 0.026 0.000 1.186 300 A CA 1.669 53.738 52.037 0.053 0.000 0.624 300 A CB -0.544 18.474 19.000 0.031 0.000 0.822 300 A HN 0.331 nan 8.150 nan 0.000 0.444 301 R N -1.006 119.511 120.500 0.028 0.000 2.073 301 R HA -0.136 4.204 4.340 -0.001 0.000 0.234 301 R C 1.813 178.076 176.300 -0.063 0.000 1.134 301 R CA 1.993 58.067 56.100 -0.043 0.000 0.952 301 R CB -0.970 29.308 30.300 -0.036 0.000 0.850 301 R HN 0.495 nan 8.270 nan 0.000 0.433 302 F N 1.547 121.440 119.950 -0.094 0.000 2.126 302 F HA -0.161 4.365 4.527 -0.001 0.000 0.299 302 F C 1.679 177.416 175.800 -0.104 0.000 1.096 302 F CA 2.071 60.025 58.000 -0.078 0.000 1.255 302 F CB -0.275 38.735 39.000 0.017 0.000 0.997 302 F HN 0.170 nan 8.300 nan 0.000 0.479 303 E N -0.154 119.974 120.200 -0.119 0.000 2.077 303 E HA -0.263 4.086 4.350 -0.001 0.000 0.193 303 E C 2.196 178.597 176.600 -0.330 0.000 0.989 303 E CA 1.410 57.700 56.400 -0.183 0.000 0.800 303 E CB -0.365 29.364 29.700 0.049 0.000 0.746 303 E HN 0.601 nan 8.360 nan 0.000 0.452 304 E N 0.953 121.016 120.200 -0.228 0.000 2.077 304 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 304 E C 2.113 178.529 176.600 -0.307 0.000 0.989 304 E CA 0.658 56.925 56.400 -0.222 0.000 0.800 304 E CB -0.016 29.594 29.700 -0.150 0.000 0.746 304 E HN 0.202 nan 8.360 nan 0.000 0.452 305 L N 0.406 121.415 121.223 -0.356 0.000 2.261 305 L HA -0.180 4.159 4.340 -0.001 0.000 0.216 305 L C 1.112 177.717 176.870 -0.442 0.000 1.114 305 L CA 1.211 55.837 54.840 -0.357 0.000 0.777 305 L CB -0.205 41.644 42.059 -0.351 0.000 0.910 305 L HN 0.170 nan 8.230 nan 0.000 0.440 306 N N -1.589 116.675 118.700 -0.728 0.000 2.177 306 N HA 0.196 4.936 4.740 -0.001 0.000 0.218 306 N C 1.530 176.427 175.510 -1.021 0.000 1.182 306 N CA 0.474 52.917 53.050 -1.012 0.000 0.882 306 N CB 0.499 37.886 38.487 -1.833 0.000 1.052 306 N HN 0.106 nan 8.380 nan 0.000 0.519 307 A N 1.992 124.443 122.820 -0.616 0.000 1.896 307 A HA -0.328 3.992 4.320 -0.001 0.000 0.220 307 A C 1.909 179.365 177.584 -0.213 0.000 1.206 307 A CA 2.371 54.206 52.037 -0.336 0.000 0.647 307 A CB -0.676 18.206 19.000 -0.197 0.000 0.828 307 A HN 0.533 nan 8.150 nan 0.000 0.455 308 D N 0.118 120.407 120.400 -0.186 0.000 2.117 308 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 308 D C 1.965 178.228 176.300 -0.062 0.000 0.987 308 D CA 1.531 55.474 54.000 -0.096 0.000 0.829 308 D CB -0.756 39.997 40.800 -0.080 0.000 0.961 308 D HN 0.522 nan 8.370 nan 0.000 0.460 309 L N -0.763 120.397 121.223 -0.106 0.000 2.056 309 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 309 L C 2.762 179.715 176.870 0.138 0.000 1.078 309 L CA 0.819 55.677 54.840 0.030 0.000 0.749 309 L CB -0.489 41.645 42.059 0.126 0.000 0.901 309 L HN -0.102 nan 8.230 nan 0.000 0.433 310 F N 0.455 120.322 119.950 -0.140 0.000 2.075 310 F HA -0.191 4.335 4.527 -0.001 0.000 0.297 310 F C 2.834 178.578 175.800 -0.094 0.000 1.113 310 F CA 1.317 59.212 58.000 -0.174 0.000 1.218 310 F CB -1.103 37.748 39.000 -0.250 0.000 0.984 310 F HN 0.003 nan 8.300 nan 0.000 0.472 311 R N 0.321 120.899 120.500 0.131 0.000 2.105 311 R HA -0.131 4.209 4.340 -0.001 0.000 0.239 311 R C 2.392 178.722 176.300 0.049 0.000 1.135 311 R CA 1.475 57.614 56.100 0.065 0.000 0.967 311 R CB -0.884 29.438 30.300 0.035 0.000 0.861 311 R HN 0.347 nan 8.270 nan 0.000 0.442 312 G N -0.664 108.164 108.800 0.048 0.000 2.498 312 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.219 312 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.219 312 G C 1.321 176.256 174.900 0.058 0.000 1.119 312 G CA 1.133 46.262 45.100 0.047 0.000 0.766 312 G HN 0.565 nan 8.290 nan 0.000 0.552 313 T N -0.741 113.822 114.554 0.015 0.000 3.007 313 T HA 0.086 4.435 4.350 -0.001 0.000 0.270 313 T C 2.231 177.068 174.700 0.228 0.000 1.107 313 T CA 0.532 62.608 62.100 -0.039 0.000 1.118 313 T CB -0.164 68.554 68.868 -0.250 0.000 0.889 313 T HN 0.242 nan 8.240 nan 0.000 0.506 314 L N 0.483 121.750 121.223 0.075 0.000 2.240 314 L HA 0.045 4.385 4.340 -0.001 0.000 0.211 314 L C 2.483 179.285 176.870 -0.114 0.000 1.106 314 L CA 0.817 55.586 54.840 -0.117 0.000 0.793 314 L CB -0.484 41.444 42.059 -0.220 0.000 0.927 314 L HN 0.164 nan 8.230 nan 0.000 0.446 315 D N 0.582 120.992 120.400 0.016 0.000 2.104 315 D HA -0.133 4.506 4.640 -0.001 0.000 0.194 315 D C -0.411 175.915 176.300 0.043 0.000 0.994 315 D CA 1.431 55.449 54.000 0.030 0.000 0.830 315 D CB -1.300 39.532 40.800 0.054 0.000 0.959 315 D HN 0.244 nan 8.370 nan 0.000 0.452 316 P HA -0.054 nan 4.420 nan 0.000 0.221 316 P C 1.708 179.022 177.300 0.023 0.000 1.150 316 P CA 0.503 63.632 63.100 0.049 0.000 0.800 316 P CB 0.216 31.935 31.700 0.032 0.000 0.787 317 V N 0.261 120.203 119.914 0.046 0.000 2.307 317 V HA -0.237 3.883 4.120 -0.001 0.000 0.245 317 V C 2.240 178.345 176.094 0.019 0.000 1.045 317 V CA 1.811 64.133 62.300 0.036 0.000 1.024 317 V CB -1.100 30.669 31.823 -0.089 0.000 0.651 317 V HN 0.193 nan 8.190 nan 0.000 0.449 318 E N 0.144 120.319 120.200 -0.042 0.000 2.077 318 E HA -0.286 4.063 4.350 -0.001 0.000 0.193 318 E C 2.254 178.901 176.600 0.079 0.000 0.989 318 E CA 1.448 57.900 56.400 0.087 0.000 0.800 318 E CB -0.172 29.585 29.700 0.096 0.000 0.746 318 E HN 0.533 nan 8.360 nan 0.000 0.452 319 K N 0.929 121.357 120.400 0.048 0.000 2.057 319 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 319 K C 2.159 178.785 176.600 0.044 0.000 1.049 319 K CA 1.201 57.512 56.287 0.040 0.000 0.931 319 K CB -0.111 32.403 32.500 0.023 0.000 0.714 319 K HN 0.080 nan 8.250 nan 0.000 0.440 320 A N 1.241 124.088 122.820 0.046 0.000 1.883 320 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 320 A C 2.128 179.761 177.584 0.083 0.000 1.186 320 A CA 1.457 53.527 52.037 0.054 0.000 0.624 320 A CB -0.703 18.330 19.000 0.055 0.000 0.822 320 A HN 0.331 nan 8.150 nan 0.000 0.444 321 L N -1.163 120.128 121.223 0.114 0.000 2.042 321 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 321 L C 2.805 179.729 176.870 0.090 0.000 1.076 321 L CA 1.926 56.843 54.840 0.128 0.000 0.749 321 L CB -0.450 41.709 42.059 0.166 0.000 0.893 321 L HN 0.487 nan 8.230 nan 0.000 0.432 322 R N 0.236 120.782 120.500 0.076 0.000 2.080 322 R HA -0.194 4.146 4.340 -0.001 0.000 0.236 322 R C 1.909 178.238 176.300 0.048 0.000 1.137 322 R CA 2.101 58.235 56.100 0.057 0.000 0.943 322 R CB -0.189 30.141 30.300 0.050 0.000 0.846 322 R HN 0.296 nan 8.270 nan 0.000 0.431 323 D N 0.086 120.513 120.400 0.046 0.000 2.178 323 D HA -0.119 4.521 4.640 -0.001 0.000 0.201 323 D C 1.472 177.798 176.300 0.043 0.000 0.980 323 D CA 1.489 55.513 54.000 0.039 0.000 0.842 323 D CB -0.151 40.669 40.800 0.034 0.000 0.948 323 D HN 0.442 nan 8.370 nan 0.000 0.472 324 A N 0.247 123.099 122.820 0.053 0.000 2.208 324 A HA -0.033 4.287 4.320 -0.001 0.000 0.209 324 A C 0.575 178.190 177.584 0.052 0.000 1.161 324 A CA 0.206 52.277 52.037 0.056 0.000 0.782 324 A CB -0.022 19.020 19.000 0.070 0.000 0.816 324 A HN -0.053 nan 8.150 nan 0.000 0.477 325 K N -1.240 119.190 120.400 0.050 0.000 3.162 325 K HA -0.152 4.168 4.320 -0.001 0.000 0.268 325 K C -0.776 175.853 176.600 0.049 0.000 1.062 325 K CA 0.789 57.102 56.287 0.044 0.000 0.769 325 K CB -2.384 30.137 32.500 0.035 0.000 1.274 325 K HN 0.569 nan 8.250 nan 0.000 0.478 326 L N -0.303 120.958 121.223 0.063 0.000 2.388 326 L HA 0.419 4.758 4.340 -0.001 0.000 0.264 326 L C 0.279 177.195 176.870 0.077 0.000 0.998 326 L CA -1.144 53.738 54.840 0.071 0.000 0.817 326 L CB 2.092 44.205 42.059 0.090 0.000 1.338 326 L HN 0.022 nan 8.230 nan 0.000 0.414 327 D N 0.299 120.738 120.400 0.065 0.000 2.340 327 D HA 0.220 4.859 4.640 -0.001 0.000 0.251 327 D C 0.840 177.190 176.300 0.084 0.000 1.080 327 D CA -0.397 53.632 54.000 0.048 0.000 0.971 327 D CB 1.397 42.209 40.800 0.020 0.000 1.137 327 D HN 0.386 nan 8.370 nan 0.000 0.475 328 K N 0.060 120.485 120.400 0.040 0.000 2.059 328 K HA -0.194 4.125 4.320 -0.001 0.000 0.212 328 K C 1.947 178.674 176.600 0.213 0.000 1.050 328 K CA 1.806 58.161 56.287 0.112 0.000 0.927 328 K CB -0.353 32.025 32.500 -0.204 0.000 0.714 328 K HN 0.526 nan 8.250 nan 0.000 0.447 329 S N 1.102 116.856 115.700 0.089 0.000 2.465 329 S HA -0.186 4.284 4.470 -0.001 0.000 0.241 329 S C 1.705 176.347 174.600 0.069 0.000 1.000 329 S CA 1.022 59.263 58.200 0.069 0.000 0.964 329 S CB -0.223 62.990 63.200 0.021 0.000 0.763 329 S HN 0.334 nan 8.310 nan 0.000 0.512 330 Q N 0.046 119.900 119.800 0.089 0.000 2.444 330 Q HA 0.249 4.588 4.340 -0.001 0.000 0.206 330 Q C -0.324 175.735 176.000 0.098 0.000 0.948 330 Q CA 0.070 55.922 55.803 0.081 0.000 0.946 330 Q CB 0.087 28.869 28.738 0.074 0.000 1.027 330 Q HN 0.495 nan 8.270 nan 0.000 0.513 331 I N 0.843 121.485 120.570 0.120 0.000 2.363 331 I HA -0.016 4.153 4.170 -0.001 0.000 0.292 331 I C 1.085 177.224 176.117 0.037 0.000 1.075 331 I CA 0.424 61.777 61.300 0.088 0.000 1.333 331 I CB 0.560 38.609 38.000 0.081 0.000 1.415 331 I HN 0.166 nan 8.210 nan 0.000 0.502 332 H N 5.074 124.124 119.070 -0.033 0.000 2.395 332 H HA 0.018 4.574 4.556 -0.001 0.000 0.299 332 H C -0.369 174.907 175.328 -0.086 0.000 1.070 332 H CA 1.219 57.238 56.048 -0.048 0.000 1.356 332 H CB 0.592 30.331 29.762 -0.037 0.000 1.401 332 H HN 0.645 nan 8.280 nan 0.000 0.524 333 D N -0.879 119.556 120.400 0.058 0.000 2.756 333 D HA 0.357 4.997 4.640 -0.001 0.000 0.226 333 D C -1.167 175.044 176.300 -0.148 0.000 1.186 333 D CA -0.455 53.514 54.000 -0.052 0.000 0.845 333 D CB 2.658 43.453 40.800 -0.008 0.000 1.610 333 D HN 0.067 nan 8.370 nan 0.000 0.465 334 I N 1.584 122.017 120.570 -0.228 0.000 2.410 334 I HA 0.382 4.551 4.170 -0.001 0.000 0.286 334 I C -0.922 175.070 176.117 -0.210 0.000 1.009 334 I CA -0.966 60.181 61.300 -0.255 0.000 1.111 334 I CB 1.681 39.441 38.000 -0.399 0.000 1.262 334 I HN 0.044 nan 8.210 nan 0.000 0.443 335 V N 7.083 126.919 119.914 -0.130 0.000 2.417 335 V HA 0.396 4.516 4.120 -0.001 0.000 0.291 335 V C 0.155 176.256 176.094 0.012 0.000 1.024 335 V CA -0.627 61.588 62.300 -0.141 0.000 0.861 335 V CB 1.858 33.620 31.823 -0.101 0.000 0.985 335 V HN 0.492 nan 8.190 nan 0.000 0.436 336 L N 5.583 126.815 121.223 0.016 0.000 2.290 336 L HA 0.616 4.955 4.340 -0.001 0.000 0.284 336 L C -0.490 176.470 176.870 0.151 0.000 1.078 336 L CA -0.240 54.675 54.840 0.125 0.000 0.815 336 L CB 1.455 43.562 42.059 0.080 0.000 1.162 336 L HN 0.392 nan 8.230 nan 0.000 0.435 337 V N 1.301 121.324 119.914 0.182 0.000 3.007 337 V HA 0.878 4.998 4.120 -0.001 0.000 0.311 337 V C 0.090 176.267 176.094 0.138 0.000 1.120 337 V CA -0.549 61.833 62.300 0.136 0.000 0.980 337 V CB 1.867 33.754 31.823 0.106 0.000 1.033 337 V HN 0.974 nan 8.190 nan 0.000 0.429 338 G N 1.844 110.705 108.800 0.102 0.000 3.039 338 G HA2 0.190 4.149 3.960 -0.001 0.000 0.686 338 G HA3 0.190 4.149 3.960 -0.001 0.000 0.686 338 G C 0.716 175.672 174.900 0.093 0.000 1.066 338 G CA -0.044 45.116 45.100 0.100 0.000 0.774 338 G HN 1.552 nan 8.290 nan 0.000 0.591 339 G N 0.496 109.331 108.800 0.059 0.000 2.475 339 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.220 339 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.220 339 G C 2.041 176.990 174.900 0.082 0.000 1.125 339 G CA 2.003 47.123 45.100 0.032 0.000 0.755 339 G HN 1.377 nan 8.290 nan 0.000 0.565 340 S N 0.372 116.157 115.700 0.141 0.000 2.447 340 S HA -0.109 4.360 4.470 -0.001 0.000 0.233 340 S C 2.497 177.191 174.600 0.158 0.000 1.006 340 S CA 1.574 59.902 58.200 0.213 0.000 0.957 340 S CB -0.338 63.063 63.200 0.335 0.000 0.773 340 S HN 0.719 nan 8.310 nan 0.000 0.507 341 T N 0.026 114.673 114.554 0.155 0.000 3.163 341 T HA 0.107 4.457 4.350 -0.001 0.000 0.260 341 T C 1.301 176.033 174.700 0.054 0.000 1.156 341 T CA 0.294 62.480 62.100 0.142 0.000 1.072 341 T CB -0.245 68.756 68.868 0.221 0.000 0.937 341 T HN 0.298 nan 8.240 nan 0.000 0.528 342 R N 0.263 120.789 120.500 0.044 0.000 2.299 342 R HA 0.331 4.670 4.340 -0.001 0.000 0.197 342 R C 0.336 176.630 176.300 -0.011 0.000 0.971 342 R CA 0.069 56.177 56.100 0.013 0.000 1.030 342 R CB -0.188 30.119 30.300 0.012 0.000 0.932 342 R HN 0.459 nan 8.270 nan 0.000 0.477 343 I N 2.629 123.184 120.570 -0.024 0.000 2.505 343 I HA 0.011 4.181 4.170 -0.001 0.000 0.287 343 I C -1.532 174.518 176.117 -0.112 0.000 1.104 343 I CA -1.684 59.577 61.300 -0.065 0.000 1.387 343 I CB 1.053 38.957 38.000 -0.160 0.000 1.404 343 I HN -0.196 nan 8.210 nan 0.000 0.528 344 P HA -0.222 nan 4.420 nan 0.000 0.216 344 P C 1.516 178.755 177.300 -0.100 0.000 1.153 344 P CA 1.165 64.227 63.100 -0.063 0.000 0.858 344 P CB 0.203 31.889 31.700 -0.023 0.000 0.789 345 K N -0.422 119.900 120.400 -0.130 0.000 2.147 345 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 345 K C 1.906 178.355 176.600 -0.252 0.000 1.049 345 K CA 1.271 57.467 56.287 -0.152 0.000 0.936 345 K CB -0.996 31.448 32.500 -0.093 0.000 0.722 345 K HN -0.008 nan 8.250 nan 0.000 0.446 346 I N 1.002 121.331 120.570 -0.401 0.000 2.202 346 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 346 I C 2.119 178.094 176.117 -0.236 0.000 1.091 346 I CA 1.436 62.525 61.300 -0.353 0.000 1.368 346 I CB -1.016 36.779 38.000 -0.341 0.000 1.058 346 I HN 0.363 nan 8.210 nan 0.000 0.410 347 Q N 0.465 120.153 119.800 -0.187 0.000 2.096 347 Q HA -0.255 4.084 4.340 -0.001 0.000 0.204 347 Q C 2.243 178.172 176.000 -0.118 0.000 0.982 347 Q CA 1.635 57.345 55.803 -0.155 0.000 0.850 347 Q CB -0.183 28.494 28.738 -0.102 0.000 0.901 347 Q HN 0.435 nan 8.270 nan 0.000 0.422 348 K N 1.031 121.375 120.400 -0.094 0.000 2.026 348 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 348 K C 2.037 178.615 176.600 -0.037 0.000 1.048 348 K CA 0.925 57.180 56.287 -0.053 0.000 0.929 348 K CB -0.076 32.400 32.500 -0.040 0.000 0.713 348 K HN 0.123 nan 8.250 nan 0.000 0.439 349 L N 0.799 121.988 121.223 -0.057 0.000 2.012 349 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 349 L C 2.528 179.401 176.870 0.006 0.000 1.073 349 L CA 0.762 55.589 54.840 -0.021 0.000 0.748 349 L CB -0.457 41.580 42.059 -0.037 0.000 0.891 349 L HN 0.272 nan 8.230 nan 0.000 0.431 350 L N -0.331 120.839 121.223 -0.088 0.000 2.017 350 L HA -0.247 4.092 4.340 -0.001 0.000 0.208 350 L C 2.556 179.523 176.870 0.162 0.000 1.073 350 L CA 1.774 56.582 54.840 -0.053 0.000 0.745 350 L CB -0.592 41.222 42.059 -0.408 0.000 0.894 350 L HN 0.264 nan 8.230 nan 0.000 0.432 351 Q N -0.937 118.897 119.800 0.057 0.000 2.084 351 Q HA -0.228 4.112 4.340 -0.001 0.000 0.202 351 Q C 1.777 177.846 176.000 0.115 0.000 0.978 351 Q CA 2.000 57.855 55.803 0.087 0.000 0.844 351 Q CB -0.024 28.720 28.738 0.010 0.000 0.898 351 Q HN 0.520 nan 8.270 nan 0.000 0.426 352 D N -0.254 120.194 120.400 0.080 0.000 2.117 352 D HA -0.172 4.468 4.640 -0.001 0.000 0.197 352 D C 1.453 177.792 176.300 0.065 0.000 0.987 352 D CA 0.917 54.952 54.000 0.058 0.000 0.829 352 D CB -0.355 40.471 40.800 0.044 0.000 0.961 352 D HN 0.282 nan 8.370 nan 0.000 0.460 353 F N 0.088 120.015 119.950 -0.039 0.000 2.161 353 F HA -0.137 4.389 4.527 -0.001 0.000 0.300 353 F C 1.441 177.100 175.800 -0.236 0.000 1.089 353 F CA 1.071 58.987 58.000 -0.140 0.000 1.282 353 F CB -0.177 38.720 39.000 -0.171 0.000 1.010 353 F HN -0.160 nan 8.300 nan 0.000 0.485 354 F N 1.586 121.554 119.950 0.030 0.000 2.663 354 F HA 0.189 4.716 4.527 -0.001 0.000 0.299 354 F C 0.547 176.296 175.800 -0.086 0.000 1.143 354 F CA -0.195 57.773 58.000 -0.053 0.000 1.387 354 F CB -0.947 38.077 39.000 0.040 0.000 1.019 354 F HN -0.038 nan 8.300 nan 0.000 0.523 355 N N 0.853 119.552 118.700 -0.002 0.000 2.725 355 N HA -0.221 4.518 4.740 -0.001 0.000 0.251 355 N C 1.301 176.820 175.510 0.014 0.000 1.031 355 N CA 1.068 54.106 53.050 -0.019 0.000 0.720 355 N CB -1.402 37.051 38.487 -0.056 0.000 0.930 355 N HN 0.641 nan 8.380 nan 0.000 0.543 356 G N -0.945 107.875 108.800 0.034 0.000 2.176 356 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.253 356 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.253 356 G C 0.076 174.983 174.900 0.011 0.000 0.979 356 G CA 0.669 45.778 45.100 0.016 0.000 0.641 356 G HN 0.695 nan 8.290 nan 0.000 0.530 357 K N 1.215 121.635 120.400 0.034 0.000 2.489 357 K HA 0.240 4.560 4.320 -0.001 0.000 0.278 357 K C 0.425 176.996 176.600 -0.048 0.000 1.000 357 K CA -0.062 56.217 56.287 -0.013 0.000 1.012 357 K CB 0.325 32.816 32.500 -0.016 0.000 0.903 357 K HN 0.175 nan 8.250 nan 0.000 0.485 358 E N 3.318 123.477 120.200 -0.069 0.000 2.398 358 E HA 0.067 4.417 4.350 -0.001 0.000 0.263 358 E C -0.223 176.307 176.600 -0.117 0.000 1.046 358 E CA -0.009 56.344 56.400 -0.077 0.000 0.908 358 E CB 0.591 30.252 29.700 -0.066 0.000 0.963 358 E HN 0.442 nan 8.360 nan 0.000 0.431 359 L N 2.243 123.398 121.223 -0.114 0.000 2.322 359 L HA 0.325 4.664 4.340 -0.001 0.000 0.279 359 L C 0.692 177.466 176.870 -0.160 0.000 1.036 359 L CA -0.563 54.187 54.840 -0.149 0.000 0.807 359 L CB 0.884 42.866 42.059 -0.128 0.000 1.226 359 L HN 0.191 nan 8.230 nan 0.000 0.433 360 N N 3.547 122.095 118.700 -0.255 0.000 2.402 360 N HA 0.087 4.827 4.740 -0.001 0.000 0.252 360 N C -0.015 175.350 175.510 -0.241 0.000 1.118 360 N CA -0.017 52.788 53.050 -0.407 0.000 0.945 360 N CB 0.689 38.621 38.487 -0.926 0.000 1.147 360 N HN 0.618 nan 8.380 nan 0.000 0.495 361 K N -0.515 119.869 120.400 -0.028 0.000 2.665 361 K HA 0.105 4.424 4.320 -0.001 0.000 0.194 361 K C 0.683 177.354 176.600 0.119 0.000 1.135 361 K CA -0.307 56.023 56.287 0.071 0.000 1.089 361 K CB 0.074 32.580 32.500 0.011 0.000 0.817 361 K HN 0.227 nan 8.250 nan 0.000 0.506 362 S N 0.666 116.479 115.700 0.188 0.000 2.406 362 S HA 0.069 4.539 4.470 -0.001 0.000 0.228 362 S C 0.979 175.604 174.600 0.042 0.000 1.020 362 S CA 0.105 58.370 58.200 0.108 0.000 0.965 362 S CB -0.535 62.736 63.200 0.118 0.000 0.798 362 S HN 0.322 nan 8.310 nan 0.000 0.488 363 I N 3.070 123.648 120.570 0.013 0.000 2.342 363 I HA 0.186 4.355 4.170 -0.001 0.000 0.291 363 I C -0.395 175.714 176.117 -0.014 0.000 1.010 363 I CA -0.726 60.494 61.300 -0.134 0.000 1.308 363 I CB 0.439 38.131 38.000 -0.514 0.000 1.400 363 I HN 0.024 nan 8.210 nan 0.000 0.488 364 N N 8.654 127.353 118.700 -0.002 0.000 2.301 364 N HA -0.064 4.676 4.740 -0.001 0.000 0.267 364 N C -1.654 173.871 175.510 0.026 0.000 1.304 364 N CA -0.774 52.285 53.050 0.015 0.000 0.851 364 N CB 0.424 38.915 38.487 0.007 0.000 1.070 364 N HN 0.350 nan 8.380 nan 0.000 0.483 365 P HA -0.160 nan 4.420 nan 0.000 0.216 365 P C 0.569 177.901 177.300 0.053 0.000 1.150 365 P CA 1.222 64.363 63.100 0.068 0.000 0.843 365 P CB 0.172 31.920 31.700 0.081 0.000 0.787 366 D N -1.023 119.393 120.400 0.026 0.000 2.363 366 D HA -0.095 4.544 4.640 -0.001 0.000 0.226 366 D C 1.040 177.351 176.300 0.018 0.000 1.020 366 D CA 0.689 54.695 54.000 0.010 0.000 0.892 366 D CB -0.502 40.270 40.800 -0.047 0.000 0.900 366 D HN 0.297 nan 8.370 nan 0.000 0.531 367 E N -0.452 119.767 120.200 0.031 0.000 2.541 367 E HA 0.288 4.637 4.350 -0.001 0.000 0.219 367 E C 1.811 178.459 176.600 0.080 0.000 0.922 367 E CA 0.224 56.655 56.400 0.052 0.000 1.095 367 E CB 0.583 30.318 29.700 0.058 0.000 1.112 367 E HN 0.211 nan 8.360 nan 0.000 0.516 368 A N 1.251 124.097 122.820 0.044 0.000 1.917 368 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 368 A C 2.380 179.997 177.584 0.055 0.000 1.182 368 A CA 1.460 53.505 52.037 0.014 0.000 0.633 368 A CB -0.717 18.311 19.000 0.046 0.000 0.819 368 A HN 0.111 nan 8.150 nan 0.000 0.448 369 V N -0.333 119.611 119.914 0.050 0.000 2.295 369 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 369 V C 3.054 179.174 176.094 0.044 0.000 1.049 369 V CA 1.984 64.303 62.300 0.031 0.000 1.024 369 V CB -1.264 30.561 31.823 0.004 0.000 0.648 369 V HN 0.631 nan 8.190 nan 0.000 0.447 370 A N -1.187 121.666 122.820 0.056 0.000 1.933 370 A HA -0.254 4.065 4.320 -0.001 0.000 0.218 370 A C 2.148 179.782 177.584 0.083 0.000 1.175 370 A CA 1.918 53.984 52.037 0.048 0.000 0.628 370 A CB -0.736 18.285 19.000 0.035 0.000 0.814 370 A HN 0.608 nan 8.150 nan 0.000 0.444 371 Y N 0.743 121.026 120.300 -0.027 0.000 2.097 371 Y HA -0.108 4.442 4.550 -0.001 0.000 0.282 371 Y C 2.547 178.436 175.900 -0.018 0.000 1.152 371 Y CA 1.601 59.685 58.100 -0.026 0.000 1.136 371 Y CB -0.862 37.562 38.460 -0.060 0.000 0.975 371 Y HN 0.236 nan 8.280 nan 0.000 0.498 372 G N -0.652 108.302 108.800 0.255 0.000 2.422 372 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.218 372 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.218 372 G C 1.823 176.749 174.900 0.044 0.000 1.146 372 G CA 0.924 46.107 45.100 0.137 0.000 0.769 372 G HN 0.605 nan 8.290 nan 0.000 0.547 373 A N 1.204 124.038 122.820 0.023 0.000 1.902 373 A HA 0.255 4.575 4.320 -0.001 0.000 0.217 373 A C 2.807 180.380 177.584 -0.017 0.000 1.181 373 A CA 2.225 54.254 52.037 -0.014 0.000 0.623 373 A CB -0.745 18.247 19.000 -0.014 0.000 0.818 373 A HN 0.748 nan 8.150 nan 0.000 0.443 374 A N -0.577 122.240 122.820 -0.004 0.000 1.902 374 A HA 0.020 4.339 4.320 -0.001 0.000 0.217 374 A C 2.232 179.799 177.584 -0.028 0.000 1.181 374 A CA 1.738 53.771 52.037 -0.007 0.000 0.623 374 A CB -0.909 18.079 19.000 -0.021 0.000 0.818 374 A HN 0.375 nan 8.150 nan 0.000 0.443 375 V N -0.243 119.641 119.914 -0.050 0.000 2.295 375 V HA -0.289 3.831 4.120 -0.001 0.000 0.246 375 V C 2.756 178.712 176.094 -0.230 0.000 1.049 375 V CA 2.393 64.565 62.300 -0.214 0.000 1.024 375 V CB -0.773 30.997 31.823 -0.087 0.000 0.648 375 V HN 0.665 nan 8.190 nan 0.000 0.447 376 Q N 0.305 120.036 119.800 -0.116 0.000 2.124 376 Q HA -0.120 4.219 4.340 -0.001 0.000 0.202 376 Q C 2.146 178.089 176.000 -0.094 0.000 0.977 376 Q CA 2.064 57.807 55.803 -0.099 0.000 0.850 376 Q CB -0.676 28.020 28.738 -0.071 0.000 0.901 376 Q HN 0.609 nan 8.270 nan 0.000 0.429 377 A N 0.139 122.914 122.820 -0.075 0.000 1.908 377 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 377 A C 2.266 179.814 177.584 -0.061 0.000 1.181 377 A CA 1.979 53.985 52.037 -0.052 0.000 0.627 377 A CB -1.149 17.835 19.000 -0.027 0.000 0.818 377 A HN 0.496 nan 8.150 nan 0.000 0.445 378 A N -0.078 122.682 122.820 -0.100 0.000 1.902 378 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 378 A C 2.123 179.630 177.584 -0.129 0.000 1.181 378 A CA 1.480 53.453 52.037 -0.107 0.000 0.623 378 A CB -0.611 18.256 19.000 -0.221 0.000 0.818 378 A HN 0.498 nan 8.150 nan 0.000 0.443 379 I N -0.168 120.296 120.570 -0.177 0.000 2.208 379 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 379 I C 2.223 178.298 176.117 -0.070 0.000 1.097 379 I CA 1.277 62.501 61.300 -0.127 0.000 1.363 379 I CB -0.321 37.606 38.000 -0.122 0.000 1.051 379 I HN 0.294 nan 8.210 nan 0.000 0.413 380 L N -0.358 120.830 121.223 -0.060 0.000 2.291 380 L HA -0.054 4.286 4.340 -0.001 0.000 0.214 380 L C 1.524 178.377 176.870 -0.027 0.000 1.120 380 L CA 0.213 55.031 54.840 -0.037 0.000 0.799 380 L CB -0.531 41.508 42.059 -0.033 0.000 0.925 380 L HN 0.144 nan 8.230 nan 0.000 0.446 381 S N 0.000 115.683 115.700 -0.028 0.000 2.498 381 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 381 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 381 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517