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 1oan_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRcIGISNRD FVEGVSGGSW VDIVLEHGSc VTTMAKNKPT LDFELIKTEA DATA SEQUENCE KQPATLRKYc IEAKLTNTTT ESRcPTQGEP TLNEEQDKRF VcKHSMVDRG DATA SEQUENCE WGNGcGLFGK GGIVTcAMFT cKKNMEGKIV QPENLEYTVV ITPHSGEEHA DATA SEQUENCE VGNDTGKHGK EVKITPQSSI TEAELTGYGT VTMEcSPRTG LDFNEMVLLQ DATA SEQUENCE MKDKAWLVHR QWFLDLPLPW LPGADTQGSN WIQKETLVTF KNPHAKKQDV DATA SEQUENCE VVLGSQEGAM HTALTGATEI QMSSGNLLFT GHLKcRLRMD KLQLKGMSYS DATA SEQUENCE McTGKFKVVK EIAETQHGTI VIRVQYEGDG SPcKIPFEIM DLEKRHVLGR DATA SEQUENCE LITVNPIVTE KDSPVNIEAE PPFGDSYIII GVEPGQLKLN WFKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.133 176.300 -0.279 0.000 1.140 1 M CA 0.000 54.989 55.300 -0.518 0.000 0.988 1 M CB 0.000 32.259 32.600 -0.568 0.000 1.302 2 R N 0.979 121.365 120.500 -0.190 0.000 2.120 2 R HA 0.004 4.344 4.340 0.000 0.000 0.234 2 R C 1.364 177.601 176.300 -0.106 0.000 1.123 2 R CA 1.868 57.886 56.100 -0.135 0.000 0.975 2 R CB -0.328 29.915 30.300 -0.095 0.000 0.866 2 R HN 0.546 nan 8.270 nan 0.000 0.446 3 c N 0.514 119.050 118.600 -0.107 0.000 2.446 3 c HA 0.124 4.694 4.570 0.000 0.000 0.279 3 c C 1.410 175.462 174.090 -0.063 0.000 1.366 3 c CA -0.420 55.854 56.329 -0.091 0.000 1.763 3 c CB -0.671 41.753 42.510 -0.144 0.000 1.929 3 c HN 0.298 nan 8.230 nan 0.000 0.509 4 I N 2.028 122.551 120.570 -0.078 0.000 2.818 4 I HA 0.189 4.359 4.170 0.000 0.000 0.285 4 I C 1.353 177.458 176.117 -0.020 0.000 1.160 4 I CA 1.552 62.829 61.300 -0.039 0.000 1.370 4 I CB -0.657 37.287 38.000 -0.093 0.000 1.440 4 I HN 0.603 nan 8.210 nan 0.000 0.555 5 G N 5.869 114.685 108.800 0.027 0.000 2.227 5 G HA2 -0.150 3.810 3.960 0.000 0.000 0.168 5 G HA3 -0.150 3.810 3.960 0.000 0.000 0.168 5 G C 0.046 174.963 174.900 0.028 0.000 1.006 5 G CA -0.720 44.390 45.100 0.017 0.000 0.684 5 G HN 0.478 nan 8.290 nan 0.000 0.489 6 I N 1.624 122.225 120.570 0.052 0.000 2.385 6 I HA 0.357 4.527 4.170 0.000 0.000 0.294 6 I C 1.743 177.938 176.117 0.130 0.000 0.988 6 I CA 0.096 61.433 61.300 0.061 0.000 1.265 6 I CB 1.682 39.704 38.000 0.037 0.000 1.388 6 I HN 0.122 nan 8.210 nan 0.000 0.480 7 S N 4.435 120.189 115.700 0.090 0.000 2.344 7 S HA -0.163 4.307 4.470 0.000 0.000 0.217 7 S C 1.148 175.876 174.600 0.213 0.000 1.033 7 S CA 1.285 59.541 58.200 0.093 0.000 1.017 7 S CB -0.116 63.110 63.200 0.044 0.000 0.941 7 S HN 0.703 nan 8.310 nan 0.000 0.430 8 N N 1.917 120.699 118.700 0.137 0.000 2.819 8 N HA 0.062 4.802 4.740 0.000 0.000 0.284 8 N C -0.462 175.098 175.510 0.084 0.000 1.196 8 N CA 0.085 53.206 53.050 0.120 0.000 1.114 8 N CB -0.455 38.073 38.487 0.069 0.000 1.437 8 N HN 0.297 nan 8.380 nan 0.000 0.518 9 R N 1.641 122.201 120.500 0.100 0.000 2.437 9 R HA 0.295 4.635 4.340 0.000 0.000 0.310 9 R C -1.376 174.820 176.300 -0.174 0.000 0.955 9 R CA -0.616 55.429 56.100 -0.091 0.000 0.851 9 R CB 0.774 31.000 30.300 -0.123 0.000 1.161 9 R HN 0.290 nan 8.270 nan 0.000 0.446 10 D N 4.620 124.923 120.400 -0.162 0.000 2.278 10 D HA 0.220 4.860 4.640 0.000 0.000 0.245 10 D C -0.909 175.310 176.300 -0.136 0.000 1.052 10 D CA -0.171 53.789 54.000 -0.067 0.000 0.834 10 D CB 1.298 42.068 40.800 -0.051 0.000 1.194 10 D HN 0.304 nan 8.370 nan 0.000 0.481 11 F N 1.256 121.119 119.950 -0.145 0.000 2.405 11 F HA 0.281 4.808 4.527 0.000 0.000 0.355 11 F C 0.464 176.202 175.800 -0.104 0.000 1.121 11 F CA -0.713 57.212 58.000 -0.126 0.000 1.112 11 F CB 1.378 40.298 39.000 -0.133 0.000 1.126 11 F HN -0.073 nan 8.300 nan 0.000 0.481 12 V N 3.391 123.320 119.914 0.025 0.000 2.448 12 V HA 0.362 4.482 4.120 0.000 0.000 0.295 12 V C -0.372 175.696 176.094 -0.043 0.000 1.025 12 V CA -0.834 61.451 62.300 -0.025 0.000 0.859 12 V CB 1.689 33.477 31.823 -0.060 0.000 0.988 12 V HN 0.717 nan 8.190 nan 0.000 0.431 13 E N 2.426 122.590 120.200 -0.060 0.000 2.207 13 E HA 0.634 4.984 4.350 0.000 0.000 0.270 13 E C 0.305 176.829 176.600 -0.126 0.000 0.927 13 E CA -0.607 55.748 56.400 -0.074 0.000 0.799 13 E CB 1.909 31.578 29.700 -0.050 0.000 1.172 13 E HN 0.842 nan 8.360 nan 0.000 0.404 14 G N 1.244 109.969 108.800 -0.124 0.000 2.432 14 G HA2 0.117 4.077 3.960 0.000 0.000 0.239 14 G HA3 0.117 4.077 3.960 0.000 0.000 0.239 14 G C -0.102 174.701 174.900 -0.161 0.000 1.291 14 G CA -0.528 44.469 45.100 -0.171 0.000 0.863 14 G HN 0.389 nan 8.290 nan 0.000 0.560 15 V N 2.491 122.253 119.914 -0.253 0.000 2.416 15 V HA -0.047 4.073 4.120 0.000 0.000 0.267 15 V C 1.056 177.152 176.094 0.003 0.000 1.007 15 V CA 0.058 62.281 62.300 -0.128 0.000 1.102 15 V CB -0.209 31.548 31.823 -0.110 0.000 1.035 15 V HN 0.789 nan 8.190 nan 0.000 0.473 16 S N 5.285 120.985 115.700 -0.000 0.000 3.869 16 S HA 0.090 4.560 4.470 0.000 0.000 0.454 16 S C 1.347 175.977 174.600 0.049 0.000 0.849 16 S CA 0.924 59.136 58.200 0.019 0.000 1.820 16 S CB -0.778 62.431 63.200 0.015 0.000 1.054 16 S HN 1.429 nan 8.310 nan 0.000 0.599 17 G N 2.798 111.630 108.800 0.053 0.000 2.882 17 G HA2 -0.114 3.846 3.960 0.000 0.000 0.198 17 G HA3 -0.114 3.846 3.960 0.000 0.000 0.198 17 G C 0.322 175.285 174.900 0.106 0.000 1.977 17 G CA -0.215 44.926 45.100 0.069 0.000 1.541 17 G HN 1.177 nan 8.290 nan 0.000 0.567 18 G N 1.096 110.008 108.800 0.186 0.000 2.313 18 G HA2 0.492 4.452 3.960 0.000 0.000 0.250 18 G HA3 0.492 4.452 3.960 0.000 0.000 0.250 18 G C 0.888 175.967 174.900 0.298 0.000 1.281 18 G CA 1.328 46.620 45.100 0.319 0.000 0.917 18 G HN 1.672 nan 8.290 nan 0.000 0.501 19 S N 3.098 118.934 115.700 0.226 0.000 2.994 19 S HA 0.182 4.652 4.470 0.000 0.000 0.247 19 S C -0.016 174.702 174.600 0.197 0.000 1.323 19 S CA -0.898 57.387 58.200 0.141 0.000 1.246 19 S CB -0.446 62.809 63.200 0.093 0.000 0.994 19 S HN 0.717 nan 8.310 nan 0.000 0.484 20 W N 0.498 121.791 121.300 -0.012 0.000 2.739 20 W HA 0.711 5.371 4.660 0.000 0.000 0.331 20 W C -1.982 174.523 176.519 -0.023 0.000 1.049 20 W CA -1.604 55.729 57.345 -0.020 0.000 1.234 20 W CB 0.543 29.989 29.460 -0.023 0.000 1.404 20 W HN -0.007 nan 8.180 nan 0.000 0.477 21 V N 2.978 122.720 119.914 -0.287 0.000 2.760 21 V HA 0.312 4.432 4.120 0.000 0.000 0.309 21 V C -0.610 175.301 176.094 -0.304 0.000 1.077 21 V CA -0.690 61.337 62.300 -0.456 0.000 0.910 21 V CB 2.097 33.755 31.823 -0.276 0.000 1.008 21 V HN 0.501 nan 8.190 nan 0.000 0.424 22 D N 4.427 124.616 120.400 -0.352 0.000 2.198 22 D HA 0.659 5.299 4.640 0.000 0.000 0.245 22 D C -0.306 175.886 176.300 -0.180 0.000 1.079 22 D CA 0.074 53.952 54.000 -0.203 0.000 0.854 22 D CB 2.563 43.274 40.800 -0.149 0.000 1.148 22 D HN 0.713 nan 8.370 nan 0.000 0.456 23 I N -1.829 118.637 120.570 -0.174 0.000 2.892 23 I HA 0.674 4.844 4.170 0.000 0.000 0.306 23 I C -1.101 174.932 176.117 -0.141 0.000 1.078 23 I CA -1.049 60.155 61.300 -0.159 0.000 1.032 23 I CB 2.264 40.142 38.000 -0.202 0.000 1.229 23 I HN -0.065 nan 8.210 nan 0.000 0.435 24 V N 4.665 124.510 119.914 -0.116 0.000 2.531 24 V HA 0.523 4.643 4.120 0.000 0.000 0.301 24 V C -0.049 175.990 176.094 -0.091 0.000 1.034 24 V CA -0.438 61.800 62.300 -0.103 0.000 0.865 24 V CB 1.536 33.291 31.823 -0.113 0.000 0.995 24 V HN 0.569 nan 8.190 nan 0.000 0.424 25 L N 4.079 125.264 121.223 -0.064 0.000 2.313 25 L HA 0.917 5.257 4.340 0.000 0.000 0.268 25 L C -0.344 176.547 176.870 0.035 0.000 1.010 25 L CA -0.611 54.213 54.840 -0.026 0.000 0.814 25 L CB 2.137 44.181 42.059 -0.025 0.000 1.304 25 L HN 0.926 nan 8.230 nan 0.000 0.441 26 E N -0.989 119.248 120.200 0.062 0.000 2.552 26 E HA 0.225 4.575 4.350 0.000 0.000 0.297 26 E C -1.455 175.239 176.600 0.157 0.000 1.038 26 E CA -0.935 55.568 56.400 0.172 0.000 0.856 26 E CB 0.583 30.389 29.700 0.177 0.000 1.222 26 E HN 0.514 nan 8.360 nan 0.000 0.422 27 H N 1.038 120.170 119.070 0.103 0.000 3.115 27 H HA 0.281 4.837 4.556 0.000 0.000 0.324 27 H C 1.578 176.940 175.328 0.057 0.000 1.007 27 H CA 2.468 58.563 56.048 0.078 0.000 1.385 27 H CB 0.658 30.468 29.762 0.080 0.000 1.351 27 H HN 1.010 nan 8.280 nan 0.000 0.592 28 G N 1.407 110.284 108.800 0.129 0.000 2.159 28 G HA2 -0.287 3.674 3.960 0.000 0.000 0.256 28 G HA3 -0.287 3.674 3.960 0.000 0.000 0.256 28 G C 0.416 175.351 174.900 0.057 0.000 0.977 28 G CA 0.384 45.535 45.100 0.085 0.000 0.652 28 G HN 0.817 nan 8.290 nan 0.000 0.531 29 S N -1.710 114.015 115.700 0.042 0.000 2.638 29 S HA 0.809 5.279 4.470 0.000 0.000 0.302 29 S C -0.520 174.077 174.600 -0.004 0.000 1.096 29 S CA 0.132 58.342 58.200 0.017 0.000 0.953 29 S CB 2.170 65.374 63.200 0.006 0.000 1.107 29 S HN 1.115 nan 8.310 nan 0.000 0.503 30 c N 1.959 120.545 118.600 -0.024 0.000 2.985 30 c HA 0.803 5.373 4.570 0.000 0.000 0.314 30 c C -1.470 172.568 174.090 -0.087 0.000 1.215 30 c CA -0.212 56.088 56.329 -0.047 0.000 1.414 30 c CB 1.079 43.552 42.510 -0.062 0.000 1.842 30 c HN 0.709 nan 8.230 nan 0.000 0.477 31 V N 3.449 123.319 119.914 -0.075 0.000 2.623 31 V HA 0.535 4.656 4.120 0.000 0.000 0.304 31 V C -0.223 175.780 176.094 -0.152 0.000 1.054 31 V CA -0.283 61.958 62.300 -0.099 0.000 0.882 31 V CB 2.302 34.130 31.823 0.009 0.000 1.002 31 V HN 0.918 nan 8.190 nan 0.000 0.424 32 T N 2.938 117.292 114.554 -0.334 0.000 2.801 32 T HA 0.434 4.784 4.350 0.000 0.000 0.306 32 T C 0.193 174.742 174.700 -0.253 0.000 1.020 32 T CA -0.389 61.470 62.100 -0.402 0.000 0.948 32 T CB 0.842 69.270 68.868 -0.734 0.000 0.962 32 T HN 0.891 nan 8.240 nan 0.000 0.465 33 T N 2.233 116.690 114.554 -0.162 0.000 2.837 33 T HA 0.784 5.134 4.350 0.000 0.000 0.285 33 T C -0.182 174.435 174.700 -0.138 0.000 0.984 33 T CA -0.884 61.172 62.100 -0.072 0.000 1.049 33 T CB 0.749 69.680 68.868 0.105 0.000 0.947 33 T HN 0.437 nan 8.240 nan 0.000 0.472 34 M N 1.837 121.377 119.600 -0.100 0.000 2.572 34 M HA 0.734 5.214 4.480 0.000 0.000 0.299 34 M C -0.979 175.274 176.300 -0.078 0.000 1.205 34 M CA -0.931 54.306 55.300 -0.106 0.000 0.876 34 M CB 2.768 35.315 32.600 -0.088 0.000 1.728 34 M HN 0.994 nan 8.290 nan 0.000 0.458 35 A N 1.708 124.487 122.820 -0.068 0.000 2.532 35 A HA 0.470 4.790 4.320 0.000 0.000 0.296 35 A C -1.161 176.404 177.584 -0.032 0.000 1.058 35 A CA -0.834 51.174 52.037 -0.049 0.000 0.729 35 A CB 1.312 20.288 19.000 -0.041 0.000 1.285 35 A HN 0.821 nan 8.150 nan 0.000 0.396 36 K N 1.453 121.841 120.400 -0.021 0.000 2.547 36 K HA -0.115 4.205 4.320 0.000 0.000 0.275 36 K C 0.157 176.755 176.600 -0.002 0.000 1.001 36 K CA 1.350 57.632 56.287 -0.009 0.000 1.111 36 K CB -0.207 32.293 32.500 0.000 0.000 0.832 36 K HN 0.757 nan 8.250 nan 0.000 0.485 37 N N 2.226 120.925 118.700 -0.000 0.000 2.702 37 N HA -0.214 4.526 4.740 0.000 0.000 0.255 37 N C -1.527 173.990 175.510 0.011 0.000 0.983 37 N CA 1.291 54.346 53.050 0.009 0.000 0.768 37 N CB -0.282 38.214 38.487 0.016 0.000 0.918 37 N HN 0.420 nan 8.380 nan 0.000 0.540 38 K N -0.780 119.617 120.400 -0.005 0.000 2.502 38 K HA 0.467 4.787 4.320 0.000 0.000 0.257 38 K C -2.704 173.865 176.600 -0.051 0.000 0.938 38 K CA -1.750 54.531 56.287 -0.012 0.000 0.819 38 K CB 1.736 34.226 32.500 -0.017 0.000 1.333 38 K HN -0.198 nan 8.250 nan 0.000 0.434 39 P HA 0.074 nan 4.420 nan 0.000 0.269 39 P C -0.538 176.620 177.300 -0.238 0.000 1.209 39 P CA 0.117 63.106 63.100 -0.185 0.000 0.776 39 P CB 0.389 31.848 31.700 -0.402 0.000 0.876 40 T N 3.515 117.904 114.554 -0.275 0.000 2.832 40 T HA 0.409 4.759 4.350 0.000 0.000 0.296 40 T C 0.123 174.557 174.700 -0.443 0.000 0.968 40 T CA -0.100 61.774 62.100 -0.377 0.000 1.107 40 T CB -0.117 68.437 68.868 -0.525 0.000 0.916 40 T HN 0.156 nan 8.240 nan 0.000 0.517 41 L N 2.658 123.616 121.223 -0.441 0.000 2.341 41 L HA 0.612 4.952 4.340 0.000 0.000 0.267 41 L C -0.480 176.045 176.870 -0.574 0.000 1.009 41 L CA -1.171 53.359 54.840 -0.517 0.000 0.819 41 L CB 1.921 43.592 42.059 -0.646 0.000 1.323 41 L HN 0.438 nan 8.230 nan 0.000 0.425 42 D N 1.153 121.223 120.400 -0.549 0.000 2.391 42 D HA 0.519 5.159 4.640 0.000 0.000 0.245 42 D C -1.180 174.791 176.300 -0.549 0.000 1.069 42 D CA 0.018 53.769 54.000 -0.415 0.000 0.831 42 D CB 1.865 42.558 40.800 -0.178 0.000 1.204 42 D HN 0.045 nan 8.370 nan 0.000 0.503 43 F N 1.081 120.969 119.950 -0.104 0.000 2.482 43 F HA 0.389 4.916 4.527 0.000 0.000 0.331 43 F C 0.577 176.328 175.800 -0.082 0.000 1.115 43 F CA -0.785 57.165 58.000 -0.084 0.000 0.955 43 F CB 1.918 40.865 39.000 -0.089 0.000 1.136 43 F HN 0.123 nan 8.300 nan 0.000 0.452 44 E N 2.838 123.109 120.200 0.119 0.000 2.308 44 E HA 0.447 4.797 4.350 0.000 0.000 0.275 44 E C -1.931 174.679 176.600 0.016 0.000 0.890 44 E CA -1.061 55.361 56.400 0.036 0.000 0.754 44 E CB 2.116 31.814 29.700 -0.004 0.000 1.207 44 E HN 0.582 nan 8.360 nan 0.000 0.426 45 L N 6.937 128.136 121.223 -0.040 0.000 2.302 45 L HA 0.204 4.544 4.340 0.000 0.000 0.285 45 L C 0.445 177.182 176.870 -0.221 0.000 1.090 45 L CA -0.122 54.663 54.840 -0.092 0.000 0.866 45 L CB -0.027 41.978 42.059 -0.089 0.000 1.244 45 L HN 0.742 nan 8.230 nan 0.000 0.435 46 I N 3.094 123.599 120.570 -0.108 0.000 2.032 46 I HA -0.196 3.974 4.170 0.000 0.000 0.231 46 I C 1.174 177.224 176.117 -0.112 0.000 1.035 46 I CA 1.479 62.728 61.300 -0.085 0.000 1.312 46 I CB -1.028 36.969 38.000 -0.005 0.000 1.041 46 I HN 0.743 nan 8.210 nan 0.000 0.390 47 K N -0.443 119.955 120.400 -0.003 0.000 2.443 47 K HA 0.529 4.849 4.320 0.000 0.000 0.251 47 K C -1.135 175.563 176.600 0.163 0.000 0.972 47 K CA -0.632 55.765 56.287 0.183 0.000 0.833 47 K CB 2.036 34.628 32.500 0.154 0.000 1.317 47 K HN -0.111 nan 8.250 nan 0.000 0.441 48 T N 1.382 116.095 114.554 0.265 0.000 2.934 48 T HA 0.168 4.518 4.350 0.000 0.000 0.328 48 T C -1.417 173.264 174.700 -0.033 0.000 1.068 48 T CA -0.526 61.536 62.100 -0.065 0.000 1.018 48 T CB 0.676 69.460 68.868 -0.139 0.000 1.009 48 T HN 0.623 nan 8.240 nan 0.000 0.471 49 E N 2.801 122.944 120.200 -0.096 0.000 2.129 49 E HA 0.603 4.953 4.350 0.000 0.000 0.268 49 E C -0.488 176.074 176.600 -0.063 0.000 0.900 49 E CA -0.837 55.567 56.400 0.006 0.000 0.755 49 E CB 1.096 30.821 29.700 0.041 0.000 1.117 49 E HN 0.675 nan 8.360 nan 0.000 0.410 50 A N 5.174 127.991 122.820 -0.005 0.000 2.454 50 A HA 0.119 4.439 4.320 0.000 0.000 0.260 50 A C 1.054 178.659 177.584 0.035 0.000 1.106 50 A CA -0.399 51.635 52.037 -0.005 0.000 0.780 50 A CB 0.537 19.597 19.000 0.099 0.000 1.044 50 A HN 0.701 nan 8.150 nan 0.000 0.498 51 K N 0.755 121.165 120.400 0.016 0.000 1.991 51 K HA -0.125 4.195 4.320 0.000 0.000 0.212 51 K C 0.741 177.364 176.600 0.039 0.000 1.049 51 K CA 1.751 58.053 56.287 0.026 0.000 0.932 51 K CB -0.078 32.432 32.500 0.017 0.000 0.717 51 K HN 0.847 nan 8.250 nan 0.000 0.441 52 Q N 0.403 120.230 119.800 0.044 0.000 3.782 52 Q HA 0.190 4.530 4.340 0.000 0.000 0.173 52 Q C -2.668 173.363 176.000 0.052 0.000 0.841 52 Q CA -0.871 54.960 55.803 0.047 0.000 0.810 52 Q CB 1.003 29.763 28.738 0.037 0.000 1.481 52 Q HN -0.065 nan 8.270 nan 0.000 0.465 53 P HA 0.316 nan 4.420 nan 0.000 0.272 53 P C -1.238 176.093 177.300 0.052 0.000 1.254 53 P CA -0.352 62.787 63.100 0.065 0.000 0.795 53 P CB 0.616 32.362 31.700 0.077 0.000 1.022 54 A N -0.179 122.670 122.820 0.048 0.000 2.318 54 A HA 0.448 4.768 4.320 0.000 0.000 0.324 54 A C -0.089 177.520 177.584 0.041 0.000 1.170 54 A CA -0.464 51.599 52.037 0.043 0.000 0.810 54 A CB 0.171 19.196 19.000 0.042 0.000 1.198 54 A HN 0.464 nan 8.150 nan 0.000 0.484 55 T N 4.037 118.618 114.554 0.046 0.000 3.121 55 T HA 0.037 4.387 4.350 0.000 0.000 0.256 55 T C 1.554 176.297 174.700 0.072 0.000 0.942 55 T CA 0.206 62.341 62.100 0.058 0.000 1.158 55 T CB -0.642 68.262 68.868 0.060 0.000 0.963 55 T HN 0.589 nan 8.240 nan 0.000 0.660 56 L N 2.298 123.566 121.223 0.075 0.000 2.013 56 L HA -0.053 4.287 4.340 0.000 0.000 0.212 56 L C 1.234 178.196 176.870 0.153 0.000 1.073 56 L CA 1.590 56.496 54.840 0.111 0.000 0.753 56 L CB 0.086 42.217 42.059 0.121 0.000 0.890 56 L HN 0.477 nan 8.230 nan 0.000 0.432 57 R N -1.030 119.606 120.500 0.227 0.000 2.781 57 R HA 0.355 4.695 4.340 0.000 0.000 0.268 57 R C -1.555 174.843 176.300 0.163 0.000 1.047 57 R CA -0.844 55.338 56.100 0.137 0.000 0.925 57 R CB 1.206 31.448 30.300 -0.098 0.000 1.246 57 R HN -0.069 nan 8.270 nan 0.000 0.456 58 K N 1.981 122.408 120.400 0.046 0.000 2.761 58 K HA 0.261 4.581 4.320 0.000 0.000 0.257 58 K C -1.944 174.812 176.600 0.260 0.000 1.053 58 K CA -0.457 55.927 56.287 0.161 0.000 1.035 58 K CB 0.719 33.289 32.500 0.117 0.000 1.267 58 K HN 0.392 nan 8.250 nan 0.000 0.505 59 Y N 1.387 121.903 120.300 0.360 0.000 2.309 59 Y HA 0.249 4.799 4.550 0.000 0.000 0.327 59 Y C 0.515 176.604 175.900 0.314 0.000 1.172 59 Y CA -0.456 57.855 58.100 0.352 0.000 1.280 59 Y CB 1.155 39.678 38.460 0.106 0.000 1.234 59 Y HN 0.476 nan 8.280 nan 0.000 0.512 60 c N 6.371 125.157 118.600 0.310 0.000 2.307 60 c HA 0.510 5.080 4.570 0.000 0.000 0.340 60 c C 1.098 175.169 174.090 -0.032 0.000 1.275 60 c CA -0.740 55.502 56.329 -0.145 0.000 1.811 60 c CB -1.719 40.258 42.510 -0.889 0.000 2.372 60 c HN 0.912 nan 8.230 nan 0.000 0.531 61 I N 1.936 122.479 120.570 -0.044 0.000 3.974 61 I HA 0.484 4.654 4.170 0.000 0.000 0.334 61 I C -0.014 176.047 176.117 -0.094 0.000 1.437 61 I CA 0.160 61.426 61.300 -0.057 0.000 1.113 61 I CB -0.367 37.604 38.000 -0.048 0.000 1.063 61 I HN 0.771 nan 8.210 nan 0.000 0.400 62 E N 1.657 121.775 120.200 -0.137 0.000 2.647 62 E HA 0.697 5.047 4.350 0.000 0.000 0.320 62 E C -1.802 174.637 176.600 -0.269 0.000 0.951 62 E CA -0.494 55.807 56.400 -0.165 0.000 0.809 62 E CB 1.749 31.372 29.700 -0.128 0.000 1.295 62 E HN 0.340 nan 8.360 nan 0.000 0.407 63 A N 3.999 126.616 122.820 -0.338 0.000 2.485 63 A HA 0.823 5.143 4.320 0.000 0.000 0.292 63 A C -1.372 175.927 177.584 -0.475 0.000 1.147 63 A CA -0.826 50.859 52.037 -0.587 0.000 0.750 63 A CB 2.012 20.327 19.000 -1.142 0.000 1.331 63 A HN 0.451 nan 8.150 nan 0.000 0.419 64 K N 0.885 120.957 120.400 -0.548 0.000 2.397 64 K HA 0.657 4.977 4.320 0.000 0.000 0.253 64 K C -1.738 174.639 176.600 -0.372 0.000 0.932 64 K CA -0.439 55.632 56.287 -0.361 0.000 0.795 64 K CB 1.206 33.551 32.500 -0.260 0.000 1.159 64 K HN 0.647 nan 8.250 nan 0.000 0.424 65 L N 3.982 125.050 121.223 -0.258 0.000 2.289 65 L HA 0.477 4.817 4.340 0.000 0.000 0.285 65 L C 0.214 176.991 176.870 -0.155 0.000 1.049 65 L CA -0.377 54.340 54.840 -0.204 0.000 0.804 65 L CB 1.660 43.629 42.059 -0.151 0.000 1.195 65 L HN 0.921 nan 8.230 nan 0.000 0.428 66 T N -1.631 112.828 114.554 -0.158 0.000 2.696 66 T HA 0.309 4.659 4.350 0.000 0.000 0.291 66 T C -0.008 174.649 174.700 -0.071 0.000 1.095 66 T CA -0.935 61.103 62.100 -0.104 0.000 1.026 66 T CB 1.031 69.840 68.868 -0.099 0.000 1.390 66 T HN 0.508 nan 8.240 nan 0.000 0.513 67 N N 0.630 119.332 118.700 0.004 0.000 2.702 67 N HA -0.138 4.602 4.740 0.000 0.000 0.261 67 N C -0.390 175.223 175.510 0.172 0.000 0.965 67 N CA 1.079 54.192 53.050 0.104 0.000 0.795 67 N CB -1.370 37.242 38.487 0.209 0.000 0.909 67 N HN 0.718 nan 8.380 nan 0.000 0.546 68 T N 0.419 115.034 114.554 0.102 0.000 2.930 68 T HA 0.410 4.760 4.350 0.000 0.000 0.306 68 T C 0.867 175.647 174.700 0.133 0.000 1.045 68 T CA 0.319 62.497 62.100 0.129 0.000 1.134 68 T CB 0.675 69.590 68.868 0.077 0.000 0.961 68 T HN 0.448 nan 8.240 nan 0.000 0.545 69 T N -0.680 113.961 114.554 0.146 0.000 2.868 69 T HA 0.733 5.083 4.350 0.000 0.000 0.306 69 T C -0.693 174.040 174.700 0.056 0.000 1.224 69 T CA -0.935 61.216 62.100 0.085 0.000 1.012 69 T CB 2.162 71.071 68.868 0.067 0.000 1.221 69 T HN 0.627 nan 8.240 nan 0.000 0.499 70 T N -0.275 114.290 114.554 0.019 0.000 2.932 70 T HA 0.660 5.010 4.350 0.000 0.000 0.318 70 T C -1.892 172.790 174.700 -0.029 0.000 1.265 70 T CA -0.507 61.587 62.100 -0.010 0.000 1.036 70 T CB 2.235 71.102 68.868 -0.002 0.000 1.209 70 T HN 1.063 nan 8.240 nan 0.000 0.484 71 E N 1.598 121.764 120.200 -0.056 0.000 2.238 71 E HA 0.757 5.107 4.350 0.000 0.000 0.267 71 E C -1.065 175.504 176.600 -0.053 0.000 0.887 71 E CA -0.505 55.864 56.400 -0.051 0.000 0.769 71 E CB 1.934 31.598 29.700 -0.060 0.000 1.187 71 E HN 0.870 nan 8.360 nan 0.000 0.416 72 S N 3.314 118.996 115.700 -0.030 0.000 2.588 72 S HA 0.782 5.252 4.470 0.000 0.000 0.275 72 S C -0.816 173.778 174.600 -0.009 0.000 1.130 72 S CA -1.187 57.001 58.200 -0.020 0.000 0.855 72 S CB 1.605 64.798 63.200 -0.012 0.000 1.116 72 S HN 0.446 nan 8.310 nan 0.000 0.472 73 R N -0.222 120.278 120.500 -0.000 0.000 2.837 73 R HA 0.595 4.935 4.340 0.000 0.000 0.271 73 R C -0.825 175.478 176.300 0.005 0.000 0.993 73 R CA -0.549 55.553 56.100 0.003 0.000 0.931 73 R CB 1.561 31.867 30.300 0.009 0.000 1.206 73 R HN 0.807 nan 8.270 nan 0.000 0.474 74 c N 1.799 120.400 118.600 0.001 0.000 2.563 74 c HA 0.298 4.868 4.570 0.000 0.000 0.358 74 c C -1.875 172.220 174.090 0.008 0.000 1.336 74 c CA -0.926 55.403 56.329 -0.000 0.000 2.454 74 c CB 0.363 42.867 42.510 -0.011 0.000 2.448 74 c HN 0.454 nan 8.230 nan 0.000 0.670 75 P HA 0.124 nan 4.420 nan 0.000 0.268 75 P C 0.258 177.568 177.300 0.017 0.000 1.204 75 P CA 1.504 64.616 63.100 0.020 0.000 0.768 75 P CB 0.298 32.016 31.700 0.031 0.000 0.842 76 T N -0.162 114.403 114.554 0.017 0.000 4.221 76 T HA -0.189 4.161 4.350 0.000 0.000 0.343 76 T C 0.202 174.907 174.700 0.009 0.000 0.755 76 T CA 0.565 62.673 62.100 0.014 0.000 1.949 76 T CB -2.623 66.255 68.868 0.016 0.000 1.874 76 T HN 0.533 nan 8.240 nan 0.000 0.890 77 Q N 0.128 119.933 119.800 0.009 0.000 2.089 77 Q HA 0.476 4.816 4.340 0.000 0.000 0.248 77 Q C 1.246 177.250 176.000 0.008 0.000 0.828 77 Q CA 0.281 56.087 55.803 0.006 0.000 1.102 77 Q CB 0.916 29.655 28.738 0.003 0.000 1.221 77 Q HN 1.543 nan 8.270 nan 0.000 0.455 78 G N 1.585 110.391 108.800 0.010 0.000 2.894 78 G HA2 -0.256 3.704 3.960 0.000 0.000 0.247 78 G HA3 -0.256 3.704 3.960 0.000 0.000 0.247 78 G C -0.353 174.561 174.900 0.024 0.000 1.442 78 G CA -0.569 44.538 45.100 0.012 0.000 0.897 78 G HN 0.262 nan 8.290 nan 0.000 0.550 79 E N 0.963 121.182 120.200 0.032 0.000 2.390 79 E HA 0.278 4.628 4.350 0.000 0.000 0.261 79 E C -1.877 174.771 176.600 0.080 0.000 1.076 79 E CA -0.895 55.550 56.400 0.074 0.000 0.905 79 E CB 0.511 30.257 29.700 0.077 0.000 0.984 79 E HN 0.293 nan 8.360 nan 0.000 0.427 80 P HA 0.171 nan 4.420 nan 0.000 0.276 80 P C -0.851 176.476 177.300 0.045 0.000 1.261 80 P CA -0.272 62.844 63.100 0.026 0.000 0.800 80 P CB 0.732 32.410 31.700 -0.036 0.000 1.066 81 T N 0.650 115.202 114.554 -0.003 0.000 2.993 81 T HA 0.518 4.868 4.350 0.000 0.000 0.312 81 T C -0.999 173.679 174.700 -0.038 0.000 1.115 81 T CA -0.431 61.669 62.100 0.001 0.000 1.027 81 T CB 0.462 69.338 68.868 0.013 0.000 1.116 81 T HN 0.148 nan 8.240 nan 0.000 0.464 82 L N 2.930 124.122 121.223 -0.051 0.000 2.386 82 L HA 0.494 4.834 4.340 0.000 0.000 0.271 82 L C 1.114 177.938 176.870 -0.077 0.000 0.993 82 L CA -0.996 53.801 54.840 -0.072 0.000 0.819 82 L CB 2.016 44.022 42.059 -0.088 0.000 1.294 82 L HN 0.590 nan 8.230 nan 0.000 0.414 83 N N 1.065 119.705 118.700 -0.099 0.000 2.120 83 N HA -0.171 4.569 4.740 0.000 0.000 0.188 83 N C 1.051 176.468 175.510 -0.156 0.000 1.024 83 N CA 1.378 54.363 53.050 -0.108 0.000 0.852 83 N CB 0.270 38.690 38.487 -0.113 0.000 1.003 83 N HN 0.591 nan 8.380 nan 0.000 0.424 84 E N 1.129 121.172 120.200 -0.261 0.000 2.331 84 E HA -0.134 4.216 4.350 0.000 0.000 0.199 84 E C 1.453 177.963 176.600 -0.151 0.000 1.008 84 E CA 0.435 56.584 56.400 -0.419 0.000 0.843 84 E CB -0.146 29.062 29.700 -0.820 0.000 0.761 84 E HN 0.441 nan 8.360 nan 0.000 0.507 85 E N -0.069 120.087 120.200 -0.073 0.000 2.333 85 E HA -0.240 4.110 4.350 0.000 0.000 0.200 85 E C 1.210 177.818 176.600 0.014 0.000 1.010 85 E CA 0.869 57.271 56.400 0.003 0.000 0.841 85 E CB 0.125 29.835 29.700 0.018 0.000 0.757 85 E HN 0.201 nan 8.360 nan 0.000 0.508 86 Q N -0.135 119.655 119.800 -0.017 0.000 2.317 86 Q HA 0.026 4.366 4.340 0.000 0.000 0.220 86 Q C -0.389 175.614 176.000 0.005 0.000 0.873 86 Q CA 0.033 55.833 55.803 -0.006 0.000 0.936 86 Q CB 0.798 29.524 28.738 -0.019 0.000 1.105 86 Q HN 0.009 nan 8.270 nan 0.000 0.520 87 D N 0.722 121.122 120.400 0.000 0.000 2.344 87 D HA -0.011 4.629 4.640 0.000 0.000 0.253 87 D C 0.484 176.877 176.300 0.155 0.000 1.255 87 D CA 0.106 54.141 54.000 0.057 0.000 0.894 87 D CB 0.704 41.505 40.800 0.002 0.000 1.067 87 D HN -0.112 nan 8.370 nan 0.000 0.492 88 K N 3.121 123.579 120.400 0.097 0.000 2.366 88 K HA -0.173 4.147 4.320 0.000 0.000 0.202 88 K C 1.451 178.127 176.600 0.127 0.000 1.045 88 K CA 0.794 57.127 56.287 0.077 0.000 0.934 88 K CB 0.085 32.594 32.500 0.015 0.000 0.746 88 K HN 0.516 nan 8.250 nan 0.000 0.470 89 R N -0.778 119.853 120.500 0.220 0.000 2.240 89 R HA 0.076 4.416 4.340 0.000 0.000 0.203 89 R C 0.298 176.694 176.300 0.159 0.000 1.011 89 R CA 0.101 56.331 56.100 0.217 0.000 1.007 89 R CB 0.096 30.532 30.300 0.227 0.000 0.911 89 R HN -0.041 nan 8.270 nan 0.000 0.468 90 F N -0.108 119.895 119.950 0.089 0.000 2.399 90 F HA 0.284 4.811 4.527 0.000 0.000 0.334 90 F C 0.206 176.060 175.800 0.089 0.000 1.097 90 F CA -1.077 56.981 58.000 0.096 0.000 1.076 90 F CB 1.446 40.488 39.000 0.071 0.000 1.162 90 F HN -0.354 nan 8.300 nan 0.000 0.495 91 V N 4.039 124.088 119.914 0.225 0.000 2.384 91 V HA 0.611 4.731 4.120 0.000 0.000 0.287 91 V C -0.993 175.299 176.094 0.329 0.000 1.020 91 V CA -0.378 62.053 62.300 0.219 0.000 0.850 91 V CB 0.666 32.584 31.823 0.159 0.000 0.987 91 V HN 0.904 nan 8.190 nan 0.000 0.436 92 c N 5.236 123.982 118.600 0.243 0.000 2.848 92 c HA 0.910 5.480 4.570 0.000 0.000 0.317 92 c C -0.427 173.584 174.090 -0.131 0.000 1.260 92 c CA -0.966 55.428 56.329 0.109 0.000 1.656 92 c CB 1.865 44.404 42.510 0.049 0.000 2.174 92 c HN 0.974 nan 8.230 nan 0.000 0.479 93 K N 0.462 120.570 120.400 -0.487 0.000 2.550 93 K HA 0.418 4.739 4.320 0.000 0.000 0.252 93 K C -1.122 175.244 176.600 -0.390 0.000 0.943 93 K CA -0.195 55.730 56.287 -0.604 0.000 0.806 93 K CB 0.703 32.282 32.500 -1.534 0.000 1.289 93 K HN 0.916 nan 8.250 nan 0.000 0.435 94 H N 1.212 120.138 119.070 -0.240 0.000 2.488 94 H HA 0.559 5.115 4.556 0.000 0.000 0.347 94 H C -0.481 174.764 175.328 -0.138 0.000 1.174 94 H CA -0.253 55.704 56.048 -0.151 0.000 1.307 94 H CB 2.109 31.816 29.762 -0.092 0.000 1.517 94 H HN 0.659 nan 8.280 nan 0.000 0.554 95 S N 0.809 116.517 115.700 0.013 0.000 2.755 95 S HA 0.514 4.984 4.470 0.000 0.000 0.286 95 S C -1.765 172.846 174.600 0.018 0.000 1.207 95 S CA -0.779 57.420 58.200 -0.001 0.000 0.892 95 S CB 1.405 64.582 63.200 -0.038 0.000 1.240 95 S HN 0.469 nan 8.310 nan 0.000 0.525 96 M N 2.218 121.828 119.600 0.017 0.000 2.484 96 M HA 0.580 5.060 4.480 0.000 0.000 0.289 96 M C -1.233 175.083 176.300 0.027 0.000 1.206 96 M CA -0.605 54.710 55.300 0.024 0.000 0.892 96 M CB 1.355 33.972 32.600 0.028 0.000 1.712 96 M HN 0.744 nan 8.290 nan 0.000 0.462 97 V N -1.603 118.329 119.914 0.031 0.000 3.114 97 V HA 0.640 4.760 4.120 0.000 0.000 0.308 97 V C -0.824 175.299 176.094 0.048 0.000 1.168 97 V CA -0.988 61.336 62.300 0.039 0.000 1.015 97 V CB 2.301 34.145 31.823 0.034 0.000 1.050 97 V HN 0.762 nan 8.190 nan 0.000 0.433 98 D N 2.704 123.139 120.400 0.059 0.000 2.382 98 D HA 0.498 5.138 4.640 0.000 0.000 0.245 98 D C -0.223 176.124 176.300 0.078 0.000 1.120 98 D CA 0.039 54.083 54.000 0.073 0.000 0.890 98 D CB 0.937 41.785 40.800 0.079 0.000 1.201 98 D HN 0.461 nan 8.370 nan 0.000 0.433 99 R N 0.549 121.102 120.500 0.089 0.000 2.808 99 R HA 0.833 5.173 4.340 0.000 0.000 0.272 99 R C 0.152 176.497 176.300 0.076 0.000 0.995 99 R CA -1.015 55.126 56.100 0.068 0.000 0.917 99 R CB 2.155 32.474 30.300 0.032 0.000 1.217 99 R HN 0.647 nan 8.270 nan 0.000 0.471 100 G N -0.448 108.349 108.800 -0.006 0.000 2.340 100 G HA2 0.212 4.172 3.960 0.000 0.000 0.299 100 G HA3 0.212 4.172 3.960 0.000 0.000 0.299 100 G C -0.507 174.312 174.900 -0.136 0.000 1.291 100 G CA -0.719 44.183 45.100 -0.330 0.000 0.841 100 G HN 0.362 nan 8.290 nan 0.000 0.500 101 W N 0.420 121.351 121.300 -0.615 0.000 2.289 101 W HA -0.104 4.557 4.660 0.000 0.000 0.331 101 W C 2.661 179.150 176.519 -0.049 0.000 1.283 101 W CA 2.274 59.486 57.345 -0.222 0.000 1.252 101 W CB -1.383 28.049 29.460 -0.047 0.000 1.153 101 W HN 0.831 nan 8.180 nan 0.000 0.467 102 G N 0.241 109.231 108.800 0.315 0.000 2.581 102 G HA2 -0.310 3.650 3.960 0.000 0.000 0.223 102 G HA3 -0.310 3.650 3.960 0.000 0.000 0.223 102 G C 0.762 175.732 174.900 0.118 0.000 1.094 102 G CA 1.377 46.595 45.100 0.197 0.000 0.736 102 G HN 0.614 nan 8.290 nan 0.000 0.588 103 N N -2.803 115.953 118.700 0.093 0.000 2.536 103 N HA 0.391 5.131 4.740 0.000 0.000 0.286 103 N C 0.959 176.484 175.510 0.024 0.000 1.577 103 N CA 0.134 53.217 53.050 0.054 0.000 0.883 103 N CB 0.711 39.231 38.487 0.056 0.000 1.390 103 N HN 0.251 nan 8.380 nan 0.000 0.491 104 G N -0.155 108.650 108.800 0.008 0.000 2.195 104 G HA2 -0.235 3.725 3.960 0.000 0.000 0.224 104 G HA3 -0.235 3.725 3.960 0.000 0.000 0.224 104 G C 0.007 174.881 174.900 -0.043 0.000 0.990 104 G CA 0.038 45.126 45.100 -0.021 0.000 0.639 104 G HN 0.480 nan 8.290 nan 0.000 0.514 105 c N 0.044 118.616 118.600 -0.047 0.000 2.470 105 c HA 0.770 5.340 4.570 0.000 0.000 0.341 105 c C 1.883 175.921 174.090 -0.087 0.000 1.190 105 c CA 0.289 56.578 56.329 -0.067 0.000 1.904 105 c CB 1.315 43.791 42.510 -0.058 0.000 2.354 105 c HN 0.673 nan 8.230 nan 0.000 0.509 106 G N 0.470 109.222 108.800 -0.080 0.000 2.777 106 G HA2 0.260 4.220 3.960 0.000 0.000 0.211 106 G HA3 0.260 4.220 3.960 0.000 0.000 0.211 106 G C 0.213 175.146 174.900 0.056 0.000 1.149 106 G CA 0.420 45.488 45.100 -0.054 0.000 0.785 106 G HN 0.600 nan 8.290 nan 0.000 0.536 107 L N -0.288 120.905 121.223 -0.049 0.000 2.319 107 L HA 0.600 4.940 4.340 0.000 0.000 0.267 107 L C -1.049 175.709 176.870 -0.187 0.000 1.011 107 L CA -1.145 53.671 54.840 -0.039 0.000 0.818 107 L CB 2.128 44.205 42.059 0.029 0.000 1.316 107 L HN -0.121 nan 8.230 nan 0.000 0.432 108 F N 0.377 120.355 119.950 0.046 0.000 2.436 108 F HA 0.787 5.314 4.527 0.000 0.000 0.340 108 F C 0.741 176.545 175.800 0.005 0.000 1.113 108 F CA -0.230 57.771 58.000 0.002 0.000 1.022 108 F CB 1.893 40.848 39.000 -0.074 0.000 1.128 108 F HN 0.525 nan 8.300 nan 0.000 0.466 109 G N 2.167 111.075 108.800 0.181 0.000 2.324 109 G HA2 0.188 4.148 3.960 0.000 0.000 0.293 109 G HA3 0.188 4.148 3.960 0.000 0.000 0.293 109 G C -1.894 173.053 174.900 0.079 0.000 1.297 109 G CA -1.238 43.928 45.100 0.109 0.000 0.853 109 G HN 0.193 nan 8.290 nan 0.000 0.535 110 K N 0.450 120.884 120.400 0.057 0.000 2.349 110 K HA 0.501 4.821 4.320 0.000 0.000 0.288 110 K C 0.509 177.133 176.600 0.040 0.000 1.058 110 K CA 0.116 56.431 56.287 0.047 0.000 0.953 110 K CB 1.081 33.603 32.500 0.038 0.000 0.997 110 K HN 0.843 nan 8.250 nan 0.000 0.477 111 G N 1.166 109.988 108.800 0.037 0.000 2.400 111 G HA2 0.504 4.464 3.960 0.000 0.000 0.333 111 G HA3 0.504 4.464 3.960 0.000 0.000 0.333 111 G C -0.027 174.890 174.900 0.027 0.000 1.143 111 G CA -0.708 44.409 45.100 0.029 0.000 0.914 111 G HN 0.519 nan 8.290 nan 0.000 0.480 112 G N -0.597 108.220 108.800 0.028 0.000 2.594 112 G HA2 0.488 4.448 3.960 0.000 0.000 0.243 112 G HA3 0.488 4.448 3.960 0.000 0.000 0.243 112 G C -0.519 174.391 174.900 0.018 0.000 1.229 112 G CA -0.230 44.892 45.100 0.037 0.000 0.843 112 G HN 0.705 nan 8.290 nan 0.000 0.578 113 I N -0.560 120.012 120.570 0.004 0.000 3.093 113 I HA 0.634 4.804 4.170 0.000 0.000 0.308 113 I C -1.574 174.445 176.117 -0.163 0.000 1.303 113 I CA -1.044 60.223 61.300 -0.054 0.000 0.975 113 I CB 2.457 40.434 38.000 -0.039 0.000 1.286 113 I HN 0.512 nan 8.210 nan 0.000 0.459 114 V N 3.707 123.478 119.914 -0.239 0.000 2.789 114 V HA 0.558 4.678 4.120 0.000 0.000 0.300 114 V C -1.200 174.752 176.094 -0.237 0.000 1.184 114 V CA 0.111 62.156 62.300 -0.425 0.000 0.930 114 V CB 2.255 33.627 31.823 -0.752 0.000 1.041 114 V HN 0.844 nan 8.190 nan 0.000 0.430 115 T N 5.788 120.215 114.554 -0.213 0.000 2.863 115 T HA 0.686 5.036 4.350 0.000 0.000 0.285 115 T C -0.859 173.866 174.700 0.041 0.000 1.009 115 T CA -0.326 61.744 62.100 -0.050 0.000 0.989 115 T CB 1.297 70.185 68.868 0.033 0.000 1.004 115 T HN 0.852 nan 8.240 nan 0.000 0.455 116 c N 2.274 120.965 118.600 0.151 0.000 2.698 116 c HA 0.963 5.533 4.570 0.000 0.000 0.309 116 c C -0.063 174.236 174.090 0.347 0.000 1.186 116 c CA -0.839 55.663 56.329 0.290 0.000 1.474 116 c CB 0.845 43.541 42.510 0.310 0.000 2.020 116 c HN 1.071 nan 8.230 nan 0.000 0.474 117 A N 3.071 126.063 122.820 0.286 0.000 2.422 117 A HA 0.792 5.112 4.320 0.000 0.000 0.302 117 A C -0.781 176.596 177.584 -0.345 0.000 1.041 117 A CA -0.409 51.656 52.037 0.046 0.000 0.708 117 A CB 1.196 20.213 19.000 0.028 0.000 1.257 117 A HN 0.972 nan 8.150 nan 0.000 0.414 118 M N 2.714 121.837 119.600 -0.795 0.000 2.188 118 M HA 0.422 4.902 4.480 0.000 0.000 0.354 118 M C -1.294 174.780 176.300 -0.376 0.000 1.342 118 M CA -0.162 54.481 55.300 -1.096 0.000 1.117 118 M CB 0.007 31.958 32.600 -1.082 0.000 1.670 118 M HN 0.667 nan 8.290 nan 0.000 0.466 119 F N 4.741 124.474 119.950 -0.362 0.000 2.411 119 F HA 0.416 4.943 4.527 0.000 0.000 0.355 119 F C -0.803 174.898 175.800 -0.165 0.000 1.117 119 F CA -0.011 57.858 58.000 -0.218 0.000 1.139 119 F CB 0.909 39.816 39.000 -0.155 0.000 1.120 119 F HN 0.452 nan 8.300 nan 0.000 0.493 120 T N 6.511 120.750 114.554 -0.526 0.000 2.847 120 T HA 0.203 4.553 4.350 0.000 0.000 0.291 120 T C -0.825 173.536 174.700 -0.565 0.000 0.998 120 T CA -0.453 61.452 62.100 -0.325 0.000 0.967 120 T CB 0.627 69.368 68.868 -0.211 0.000 0.954 120 T HN 0.785 nan 8.240 nan 0.000 0.441 121 c N 3.796 122.164 118.600 -0.385 0.000 2.652 121 c HA 0.357 4.927 4.570 0.000 0.000 0.412 121 c C 1.493 175.446 174.090 -0.229 0.000 1.294 121 c CA 0.040 56.100 56.329 -0.448 0.000 2.127 121 c CB -0.439 41.793 42.510 -0.462 0.000 2.691 121 c HN 1.013 nan 8.230 nan 0.000 0.615 122 K N 1.590 121.853 120.400 -0.228 0.000 2.399 122 K HA 0.198 4.519 4.320 0.000 0.000 0.196 122 K C 0.028 176.589 176.600 -0.066 0.000 1.117 122 K CA 0.306 56.516 56.287 -0.129 0.000 0.965 122 K CB 0.371 32.782 32.500 -0.148 0.000 0.983 122 K HN 0.607 nan 8.250 nan 0.000 0.531 123 K N 1.363 121.720 120.400 -0.072 0.000 2.523 123 K HA 0.187 4.507 4.320 0.000 0.000 0.257 123 K C -2.060 174.547 176.600 0.012 0.000 0.932 123 K CA -0.691 55.589 56.287 -0.012 0.000 0.812 123 K CB 1.444 33.931 32.500 -0.022 0.000 1.326 123 K HN 0.064 nan 8.250 nan 0.000 0.433 124 N N 2.710 121.464 118.700 0.090 0.000 2.396 124 N HA 0.382 5.122 4.740 0.000 0.000 0.275 124 N C -0.829 174.794 175.510 0.188 0.000 1.218 124 N CA -0.862 52.286 53.050 0.163 0.000 0.812 124 N CB 1.245 39.912 38.487 0.301 0.000 1.592 124 N HN 0.371 nan 8.380 nan 0.000 0.480 125 M N 0.072 119.812 119.600 0.233 0.000 2.082 125 M HA 0.362 4.842 4.480 0.000 0.000 0.218 125 M C -0.377 176.088 176.300 0.274 0.000 1.175 125 M CA -0.182 55.262 55.300 0.241 0.000 0.985 125 M CB 0.305 33.067 32.600 0.269 0.000 1.250 125 M HN 0.817 nan 8.290 nan 0.000 0.547 126 E N -0.196 120.170 120.200 0.277 0.000 2.656 126 E HA 0.235 4.585 4.350 0.000 0.000 0.395 126 E C -0.939 175.772 176.600 0.185 0.000 1.028 126 E CA -0.310 56.233 56.400 0.238 0.000 0.728 126 E CB 0.363 30.163 29.700 0.167 0.000 1.577 126 E HN 0.799 nan 8.360 nan 0.000 0.384 127 G N 2.956 111.910 108.800 0.257 0.000 2.491 127 G HA2 0.308 4.268 3.960 0.000 0.000 0.238 127 G HA3 0.308 4.268 3.960 0.000 0.000 0.238 127 G C -0.423 174.387 174.900 -0.150 0.000 1.277 127 G CA 0.025 44.978 45.100 -0.245 0.000 0.851 127 G HN 0.292 nan 8.290 nan 0.000 0.573 128 K N 0.398 120.674 120.400 -0.207 0.000 2.482 128 K HA 0.503 4.823 4.320 0.000 0.000 0.257 128 K C -0.894 175.653 176.600 -0.087 0.000 0.969 128 K CA -0.793 55.446 56.287 -0.080 0.000 0.842 128 K CB 2.610 35.105 32.500 -0.010 0.000 1.359 128 K HN 0.354 nan 8.250 nan 0.000 0.441 129 I N 1.989 122.549 120.570 -0.017 0.000 2.433 129 I HA 0.373 4.543 4.170 0.000 0.000 0.292 129 I C -0.683 175.477 176.117 0.073 0.000 1.001 129 I CA -1.186 60.121 61.300 0.012 0.000 1.119 129 I CB 1.881 39.899 38.000 0.030 0.000 1.289 129 I HN 0.149 nan 8.210 nan 0.000 0.438 130 V N 5.610 125.603 119.914 0.132 0.000 2.680 130 V HA 0.375 4.495 4.120 0.000 0.000 0.309 130 V C -0.461 175.849 176.094 0.360 0.000 1.052 130 V CA -0.730 61.720 62.300 0.249 0.000 0.908 130 V CB 1.874 33.918 31.823 0.368 0.000 1.001 130 V HN 0.784 nan 8.190 nan 0.000 0.431 131 Q N 3.311 123.229 119.800 0.198 0.000 2.357 131 Q HA 0.439 4.779 4.340 0.000 0.000 0.266 131 Q C -2.471 173.493 176.000 -0.060 0.000 1.021 131 Q CA -1.873 53.986 55.803 0.095 0.000 0.784 131 Q CB 1.896 30.670 28.738 0.058 0.000 1.243 131 Q HN 0.334 nan 8.270 nan 0.000 0.465 132 P HA -0.288 nan 4.420 nan 0.000 0.219 132 P C 0.475 177.672 177.300 -0.171 0.000 1.153 132 P CA 1.684 64.547 63.100 -0.394 0.000 0.865 132 P CB 0.300 31.737 31.700 -0.437 0.000 0.788 133 E N -0.817 119.323 120.200 -0.100 0.000 2.114 133 E HA -0.162 4.188 4.350 0.000 0.000 0.199 133 E C 0.650 177.231 176.600 -0.033 0.000 1.008 133 E CA 1.140 57.509 56.400 -0.051 0.000 0.810 133 E CB -0.775 28.908 29.700 -0.029 0.000 0.739 133 E HN 0.389 nan 8.360 nan 0.000 0.456 134 N N 0.677 119.355 118.700 -0.036 0.000 3.131 134 N HA 0.135 4.875 4.740 0.000 0.000 0.312 134 N C -0.819 174.663 175.510 -0.045 0.000 1.433 134 N CA 0.093 53.130 53.050 -0.022 0.000 1.141 134 N CB 0.476 38.959 38.487 -0.005 0.000 1.431 134 N HN 0.095 nan 8.380 nan 0.000 0.523 135 L N 0.820 122.011 121.223 -0.053 0.000 2.318 135 L HA 0.265 4.605 4.340 0.000 0.000 0.277 135 L C 0.528 177.371 176.870 -0.044 0.000 1.008 135 L CA -0.424 54.328 54.840 -0.146 0.000 0.846 135 L CB 1.814 43.708 42.059 -0.274 0.000 1.220 135 L HN 0.112 nan 8.230 nan 0.000 0.423 136 E N 3.857 124.015 120.200 -0.069 0.000 1.941 136 E HA 0.120 4.470 4.350 0.000 0.000 0.275 136 E C -1.256 175.350 176.600 0.011 0.000 1.113 136 E CA -0.598 55.817 56.400 0.026 0.000 0.878 136 E CB 0.375 30.084 29.700 0.015 0.000 1.070 136 E HN 0.321 nan 8.360 nan 0.000 0.399 137 Y N 2.488 122.771 120.300 -0.029 0.000 2.393 137 Y HA 0.134 4.684 4.550 0.000 0.000 0.338 137 Y C 0.726 176.622 175.900 -0.007 0.000 1.029 137 Y CA -0.357 57.734 58.100 -0.015 0.000 1.239 137 Y CB 1.319 39.761 38.460 -0.030 0.000 1.170 137 Y HN 0.238 nan 8.280 nan 0.000 0.515 138 T N 4.073 118.702 114.554 0.126 0.000 2.845 138 T HA 0.595 4.945 4.350 0.000 0.000 0.288 138 T C -0.611 174.130 174.700 0.068 0.000 0.980 138 T CA -0.565 61.583 62.100 0.080 0.000 1.071 138 T CB 0.753 69.654 68.868 0.054 0.000 0.941 138 T HN 0.324 nan 8.240 nan 0.000 0.487 139 V N 3.605 123.557 119.914 0.063 0.000 2.686 139 V HA 0.403 4.523 4.120 0.000 0.000 0.306 139 V C -0.432 175.709 176.094 0.079 0.000 1.065 139 V CA -0.861 61.477 62.300 0.065 0.000 0.894 139 V CB 2.198 34.061 31.823 0.067 0.000 1.004 139 V HN 0.677 nan 8.190 nan 0.000 0.424 140 V N 5.999 125.956 119.914 0.072 0.000 2.370 140 V HA 0.490 4.610 4.120 0.000 0.000 0.279 140 V C -0.108 176.025 176.094 0.064 0.000 1.029 140 V CA -0.320 62.015 62.300 0.059 0.000 0.870 140 V CB 1.590 33.431 31.823 0.030 0.000 0.984 140 V HN 0.670 nan 8.190 nan 0.000 0.451 141 I N 4.624 125.221 120.570 0.044 0.000 2.328 141 I HA 0.370 4.540 4.170 0.000 0.000 0.287 141 I C -0.058 175.985 176.117 -0.122 0.000 1.012 141 I CA -0.071 61.185 61.300 -0.074 0.000 1.195 141 I CB 1.447 39.455 38.000 0.013 0.000 1.350 141 I HN 0.531 nan 8.210 nan 0.000 0.464 142 T N 7.067 121.503 114.554 -0.198 0.000 2.842 142 T HA 0.354 4.704 4.350 0.000 0.000 0.308 142 T C -2.475 172.120 174.700 -0.175 0.000 1.041 142 T CA -1.522 60.503 62.100 -0.125 0.000 0.964 142 T CB 1.196 70.010 68.868 -0.091 0.000 0.972 142 T HN 0.351 nan 8.240 nan 0.000 0.460 143 P HA 0.141 nan 4.420 nan 0.000 0.277 143 P C -0.395 176.858 177.300 -0.079 0.000 1.240 143 P CA -0.509 62.455 63.100 -0.228 0.000 0.798 143 P CB 0.754 32.209 31.700 -0.407 0.000 0.979 144 H N 1.220 120.128 119.070 -0.269 0.000 3.195 144 H HA 0.049 4.605 4.556 0.000 0.000 0.241 144 H C 1.456 176.721 175.328 -0.104 0.000 1.823 144 H CA -0.088 55.851 56.048 -0.182 0.000 1.466 144 H CB 0.012 29.662 29.762 -0.188 0.000 1.819 144 H HN 0.460 nan 8.280 nan 0.000 0.575 145 S N 0.827 116.546 115.700 0.032 0.000 2.423 145 S HA -0.062 4.408 4.470 0.000 0.000 0.231 145 S C 2.018 176.638 174.600 0.034 0.000 1.014 145 S CA 0.615 58.885 58.200 0.115 0.000 0.965 145 S CB 0.213 63.502 63.200 0.148 0.000 0.785 145 S HN 0.768 nan 8.310 nan 0.000 0.495 146 G N 0.716 109.486 108.800 -0.049 0.000 2.199 146 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 146 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 146 G C -0.059 174.800 174.900 -0.068 0.000 0.982 146 G CA 0.228 45.279 45.100 -0.081 0.000 0.632 146 G HN 0.607 nan 8.290 nan 0.000 0.529 147 E N 1.034 121.219 120.200 -0.026 0.000 2.604 147 E HA -0.021 4.329 4.350 0.000 0.000 0.267 147 E C 1.467 178.027 176.600 -0.066 0.000 0.970 147 E CA 0.794 57.196 56.400 0.003 0.000 0.956 147 E CB 0.295 30.071 29.700 0.126 0.000 0.939 147 E HN 0.598 nan 8.360 nan 0.000 0.465 148 E N 3.543 123.668 120.200 -0.125 0.000 2.086 148 E HA -0.261 4.089 4.350 0.000 0.000 0.205 148 E C 0.746 177.128 176.600 -0.364 0.000 1.027 148 E CA 1.539 57.758 56.400 -0.302 0.000 0.830 148 E CB -0.039 29.358 29.700 -0.506 0.000 0.751 148 E HN 0.543 nan 8.360 nan 0.000 0.456 149 H N -1.398 117.697 119.070 0.042 0.000 2.519 149 H HA 0.288 4.844 4.556 0.000 0.000 0.289 149 H C 1.156 176.365 175.328 -0.198 0.000 1.040 149 H CA 0.493 56.544 56.048 0.005 0.000 1.165 149 H CB 0.584 30.413 29.762 0.112 0.000 1.462 149 H HN 0.245 nan 8.280 nan 0.000 0.555 150 A N 0.933 123.602 122.820 -0.252 0.000 1.898 150 A HA 0.003 4.323 4.320 0.000 0.000 0.214 150 A C 1.356 178.708 177.584 -0.387 0.000 1.183 150 A CA 0.116 51.799 52.037 -0.590 0.000 0.622 150 A CB -0.357 18.416 19.000 -0.378 0.000 0.824 150 A HN 0.127 nan 8.150 nan 0.000 0.444 151 V N 0.997 120.759 119.914 -0.254 0.000 2.555 151 V HA 0.253 4.373 4.120 0.000 0.000 0.299 151 V C 1.757 177.757 176.094 -0.157 0.000 1.012 151 V CA 1.284 63.461 62.300 -0.204 0.000 1.180 151 V CB -0.823 30.910 31.823 -0.150 0.000 0.887 151 V HN 1.166 nan 8.190 nan 0.000 0.476 152 G N 4.160 112.869 108.800 -0.151 0.000 2.205 152 G HA2 -0.349 3.611 3.960 0.000 0.000 0.269 152 G HA3 -0.349 3.611 3.960 0.000 0.000 0.269 152 G C 0.539 175.385 174.900 -0.090 0.000 0.977 152 G CA 0.514 45.554 45.100 -0.100 0.000 0.652 152 G HN 0.779 nan 8.290 nan 0.000 0.539 153 N N 1.695 120.315 118.700 -0.133 0.000 2.429 153 N HA 0.122 4.863 4.740 0.000 0.000 0.271 153 N C 0.659 176.141 175.510 -0.047 0.000 1.272 153 N CA 0.793 53.789 53.050 -0.090 0.000 0.921 153 N CB 0.381 38.770 38.487 -0.163 0.000 1.128 153 N HN 0.521 nan 8.380 nan 0.000 0.481 154 D N 1.995 122.388 120.400 -0.012 0.000 2.491 154 D HA 0.030 4.670 4.640 0.000 0.000 0.228 154 D C 0.642 176.956 176.300 0.024 0.000 1.183 154 D CA -0.194 53.807 54.000 0.002 0.000 0.827 154 D CB -0.041 40.757 40.800 -0.003 0.000 0.989 154 D HN 0.261 nan 8.370 nan 0.000 0.494 155 T N -0.147 114.437 114.554 0.050 0.000 2.857 155 T HA 0.124 4.474 4.350 0.000 0.000 0.266 155 T C 1.708 176.438 174.700 0.051 0.000 1.048 155 T CA 1.995 64.128 62.100 0.054 0.000 1.139 155 T CB -0.066 68.849 68.868 0.079 0.000 0.874 155 T HN 0.585 nan 8.240 nan 0.000 0.455 156 G N 0.965 109.808 108.800 0.071 0.000 2.279 156 G HA2 -0.226 3.734 3.960 0.000 0.000 0.223 156 G HA3 -0.226 3.734 3.960 0.000 0.000 0.223 156 G C 0.729 175.663 174.900 0.056 0.000 1.015 156 G CA 0.175 45.308 45.100 0.054 0.000 0.621 156 G HN 0.468 nan 8.290 nan 0.000 0.506 157 K N 0.332 120.759 120.400 0.045 0.000 2.699 157 K HA 0.186 4.506 4.320 0.000 0.000 0.205 157 K C 1.156 177.687 176.600 -0.115 0.000 1.008 157 K CA 0.759 57.028 56.287 -0.030 0.000 1.100 157 K CB -0.169 32.291 32.500 -0.067 0.000 0.878 157 K HN 0.675 nan 8.250 nan 0.000 0.496 158 H N -1.835 117.236 119.070 0.003 0.000 3.266 158 H HA 0.150 4.707 4.556 0.000 0.000 0.246 158 H C 0.857 176.185 175.328 -0.001 0.000 0.998 158 H CA 0.134 56.184 56.048 0.003 0.000 1.152 158 H CB 1.145 30.902 29.762 -0.008 0.000 1.466 158 H HN 0.208 nan 8.280 nan 0.000 0.481 159 G N 0.017 108.881 108.800 0.107 0.000 2.597 159 G HA2 0.449 4.409 3.960 0.000 0.000 0.317 159 G HA3 0.449 4.409 3.960 0.000 0.000 0.317 159 G C -0.930 173.995 174.900 0.041 0.000 1.230 159 G CA -0.751 44.380 45.100 0.051 0.000 0.996 159 G HN -0.088 nan 8.290 nan 0.000 0.490 160 K N 0.992 121.415 120.400 0.037 0.000 2.265 160 K HA 0.304 4.624 4.320 0.000 0.000 0.267 160 K C -0.327 176.301 176.600 0.046 0.000 0.994 160 K CA -0.585 55.727 56.287 0.041 0.000 0.860 160 K CB 2.309 34.838 32.500 0.049 0.000 1.099 160 K HN 0.708 nan 8.250 nan 0.000 0.448 161 E N 2.030 122.255 120.200 0.041 0.000 2.316 161 E HA 0.200 4.550 4.350 0.000 0.000 0.275 161 E C -1.002 175.626 176.600 0.047 0.000 1.029 161 E CA -0.436 55.990 56.400 0.044 0.000 0.871 161 E CB 0.782 30.503 29.700 0.036 0.000 1.022 161 E HN 0.178 nan 8.360 nan 0.000 0.418 162 V N 6.008 125.955 119.914 0.055 0.000 2.483 162 V HA 0.254 4.374 4.120 0.000 0.000 0.297 162 V C -0.393 175.731 176.094 0.050 0.000 1.027 162 V CA -1.007 61.324 62.300 0.052 0.000 0.855 162 V CB 1.663 33.522 31.823 0.060 0.000 0.995 162 V HN 0.621 nan 8.190 nan 0.000 0.424 163 K N 5.337 125.763 120.400 0.044 0.000 2.174 163 K HA 0.702 5.022 4.320 0.000 0.000 0.275 163 K C -0.716 175.913 176.600 0.047 0.000 1.015 163 K CA -0.182 56.134 56.287 0.049 0.000 0.933 163 K CB 1.951 34.476 32.500 0.041 0.000 1.025 163 K HN 0.525 nan 8.250 nan 0.000 0.463 164 I N 0.609 121.220 120.570 0.068 0.000 2.894 164 I HA 0.294 4.464 4.170 0.000 0.000 0.302 164 I C -0.649 175.519 176.117 0.084 0.000 1.188 164 I CA -0.687 60.643 61.300 0.049 0.000 1.014 164 I CB 2.793 40.799 38.000 0.010 0.000 1.242 164 I HN 0.417 nan 8.210 nan 0.000 0.430 165 T N 3.762 118.338 114.554 0.037 0.000 2.993 165 T HA 0.272 4.622 4.350 0.000 0.000 0.312 165 T C -2.318 172.376 174.700 -0.009 0.000 1.115 165 T CA -0.984 61.144 62.100 0.046 0.000 1.027 165 T CB 2.460 71.350 68.868 0.035 0.000 1.116 165 T HN 0.260 nan 8.240 nan 0.000 0.464 166 P HA -0.047 nan 4.420 nan 0.000 0.218 166 P C 0.762 178.041 177.300 -0.035 0.000 1.149 166 P CA 0.797 63.866 63.100 -0.053 0.000 0.817 166 P CB 0.327 31.994 31.700 -0.055 0.000 0.785 167 Q N -0.228 119.560 119.800 -0.019 0.000 2.579 167 Q HA 0.217 4.557 4.340 0.000 0.000 0.344 167 Q C -0.377 175.617 176.000 -0.009 0.000 0.997 167 Q CA 0.119 55.914 55.803 -0.014 0.000 0.991 167 Q CB -0.419 28.312 28.738 -0.011 0.000 1.279 167 Q HN 0.013 nan 8.270 nan 0.000 0.420 168 S N -0.428 115.264 115.700 -0.012 0.000 3.022 168 S HA 0.058 4.528 4.470 0.000 0.000 0.247 168 S C -0.168 174.424 174.600 -0.014 0.000 0.845 168 S CA 0.256 58.452 58.200 -0.008 0.000 1.104 168 S CB 0.430 63.630 63.200 -0.000 0.000 1.228 168 S HN 0.748 nan 8.310 nan 0.000 0.532 169 S N 1.345 117.034 115.700 -0.018 0.000 3.469 169 S HA -0.265 4.205 4.470 0.000 0.000 0.628 169 S C -0.275 174.309 174.600 -0.026 0.000 2.687 169 S CA 0.356 58.544 58.200 -0.020 0.000 3.829 169 S CB -1.142 62.050 63.200 -0.014 0.000 0.258 169 S HN 0.318 nan 8.310 nan 0.000 1.222 170 I N 2.282 122.839 120.570 -0.022 0.000 2.359 170 I HA 0.552 4.722 4.170 0.000 0.000 0.294 170 I C 0.644 176.752 176.117 -0.016 0.000 0.987 170 I CA 0.198 61.484 61.300 -0.024 0.000 1.225 170 I CB 1.412 39.400 38.000 -0.020 0.000 1.366 170 I HN 0.728 nan 8.210 nan 0.000 0.466 171 T N 5.242 119.785 114.554 -0.018 0.000 2.907 171 T HA 0.417 4.767 4.350 0.000 0.000 0.284 171 T C -0.095 174.606 174.700 0.002 0.000 1.004 171 T CA -0.724 61.372 62.100 -0.006 0.000 1.063 171 T CB 1.050 69.915 68.868 -0.005 0.000 0.992 171 T HN 0.436 nan 8.240 nan 0.000 0.483 172 E N 0.592 120.799 120.200 0.012 0.000 2.227 172 E HA 0.629 4.979 4.350 0.000 0.000 0.268 172 E C -0.836 175.784 176.600 0.033 0.000 0.990 172 E CA -0.913 55.500 56.400 0.021 0.000 0.856 172 E CB 1.638 31.350 29.700 0.021 0.000 1.159 172 E HN 0.668 nan 8.360 nan 0.000 0.401 173 A N 2.362 125.209 122.820 0.046 0.000 2.332 173 A HA 0.228 4.548 4.320 0.000 0.000 0.300 173 A C -0.666 176.957 177.584 0.064 0.000 1.153 173 A CA -0.550 51.525 52.037 0.062 0.000 0.764 173 A CB 0.914 19.968 19.000 0.089 0.000 1.174 173 A HN 0.631 nan 8.150 nan 0.000 0.467 174 E N 3.638 123.873 120.200 0.058 0.000 2.014 174 E HA 0.385 4.735 4.350 0.000 0.000 0.275 174 E C -1.160 175.484 176.600 0.072 0.000 0.997 174 E CA -0.306 56.129 56.400 0.058 0.000 0.804 174 E CB 0.331 30.057 29.700 0.042 0.000 1.090 174 E HN 0.671 nan 8.360 nan 0.000 0.401 175 L N 5.053 126.336 121.223 0.099 0.000 2.352 175 L HA 0.186 4.526 4.340 0.000 0.000 0.272 175 L C 0.259 177.219 176.870 0.150 0.000 1.109 175 L CA -0.585 54.342 54.840 0.145 0.000 0.952 175 L CB 0.428 42.598 42.059 0.185 0.000 1.314 175 L HN 0.470 nan 8.230 nan 0.000 0.427 176 T N 3.045 117.652 114.554 0.088 0.000 2.357 176 T HA -0.022 4.328 4.350 0.000 0.000 0.212 176 T C 1.263 175.945 174.700 -0.029 0.000 1.167 176 T CA 1.316 63.435 62.100 0.033 0.000 2.724 176 T CB -0.317 68.566 68.868 0.024 0.000 0.994 176 T HN 1.081 nan 8.240 nan 0.000 0.380 177 G N 2.092 110.848 108.800 -0.074 0.000 2.278 177 G HA2 -0.258 3.702 3.960 0.000 0.000 0.210 177 G HA3 -0.258 3.702 3.960 0.000 0.000 0.210 177 G C 0.498 175.202 174.900 -0.327 0.000 1.000 177 G CA -0.170 44.793 45.100 -0.228 0.000 0.635 177 G HN 0.657 nan 8.290 nan 0.000 0.495 178 Y N 1.189 121.497 120.300 0.014 0.000 2.458 178 Y HA 0.451 5.001 4.550 0.000 0.000 0.254 178 Y C 2.019 177.927 175.900 0.013 0.000 1.120 178 Y CA 1.166 59.273 58.100 0.012 0.000 1.282 178 Y CB 0.788 39.252 38.460 0.007 0.000 1.109 178 Y HN 1.096 nan 8.280 nan 0.000 0.526 179 G N -0.212 108.662 108.800 0.123 0.000 2.715 179 G HA2 -0.124 3.836 3.960 0.000 0.000 0.221 179 G HA3 -0.124 3.836 3.960 0.000 0.000 0.221 179 G C -0.432 174.519 174.900 0.086 0.000 1.204 179 G CA -0.275 44.875 45.100 0.083 0.000 1.063 179 G HN 0.054 nan 8.290 nan 0.000 0.586 180 T N -0.495 114.106 114.554 0.077 0.000 2.956 180 T HA 0.661 5.011 4.350 0.000 0.000 0.312 180 T C -1.186 173.555 174.700 0.068 0.000 1.151 180 T CA 0.380 62.522 62.100 0.068 0.000 1.024 180 T CB 2.211 71.109 68.868 0.050 0.000 1.140 180 T HN 1.694 nan 8.240 nan 0.000 0.473 181 V N 1.639 121.597 119.914 0.072 0.000 2.962 181 V HA 0.898 5.018 4.120 0.000 0.000 0.313 181 V C -0.861 175.269 176.094 0.059 0.000 1.099 181 V CA -0.231 62.113 62.300 0.074 0.000 0.971 181 V CB 2.418 34.305 31.823 0.106 0.000 1.028 181 V HN 0.928 nan 8.190 nan 0.000 0.430 182 T N 6.519 121.099 114.554 0.043 0.000 2.861 182 T HA 0.641 4.991 4.350 0.000 0.000 0.287 182 T C -0.780 173.916 174.700 -0.007 0.000 1.003 182 T CA -0.519 61.593 62.100 0.020 0.000 0.977 182 T CB 0.974 69.852 68.868 0.017 0.000 0.996 182 T HN 0.681 nan 8.240 nan 0.000 0.448 183 M N 3.645 123.226 119.600 -0.032 0.000 2.205 183 M HA 0.410 4.890 4.480 0.000 0.000 0.344 183 M C -0.088 176.172 176.300 -0.067 0.000 1.085 183 M CA -0.545 54.707 55.300 -0.080 0.000 1.001 183 M CB 1.793 34.320 32.600 -0.121 0.000 1.626 183 M HN 0.537 nan 8.290 nan 0.000 0.442 184 E N 2.778 122.938 120.200 -0.066 0.000 2.167 184 E HA 0.310 4.660 4.350 0.000 0.000 0.247 184 E C -1.413 175.137 176.600 -0.083 0.000 0.961 184 E CA -0.436 55.932 56.400 -0.055 0.000 0.797 184 E CB 0.604 30.290 29.700 -0.023 0.000 1.182 184 E HN 0.725 nan 8.360 nan 0.000 0.437 185 c N 2.359 120.894 118.600 -0.109 0.000 2.365 185 c HA 0.598 5.168 4.570 0.000 0.000 0.351 185 c C 0.202 174.201 174.090 -0.151 0.000 1.240 185 c CA -0.658 55.579 56.329 -0.154 0.000 2.062 185 c CB 0.557 42.941 42.510 -0.211 0.000 2.387 185 c HN 0.718 nan 8.230 nan 0.000 0.537 186 S N 2.087 117.687 115.700 -0.167 0.000 2.538 186 S HA 0.562 5.032 4.470 0.000 0.000 0.288 186 S C -2.448 172.040 174.600 -0.186 0.000 1.108 186 S CA -0.915 57.200 58.200 -0.142 0.000 0.971 186 S CB 1.607 64.754 63.200 -0.088 0.000 1.041 186 S HN 0.482 nan 8.310 nan 0.000 0.483 187 P HA -0.177 nan 4.420 nan 0.000 0.217 187 P C 0.119 177.359 177.300 -0.099 0.000 0.876 187 P CA 1.185 64.195 63.100 -0.151 0.000 1.034 187 P CB -0.099 31.537 31.700 -0.106 0.000 0.655 188 R N -1.019 119.447 120.500 -0.057 0.000 3.201 188 R HA -0.123 4.217 4.340 0.000 0.000 0.254 188 R C -0.301 176.008 176.300 0.014 0.000 0.978 188 R CA 0.464 56.553 56.100 -0.019 0.000 0.661 188 R CB -2.061 28.233 30.300 -0.011 0.000 1.170 188 R HN 0.541 nan 8.270 nan 0.000 0.430 189 T N -2.972 111.594 114.554 0.020 0.000 2.732 189 T HA 0.502 4.852 4.350 0.000 0.000 0.287 189 T C 1.593 176.334 174.700 0.069 0.000 0.993 189 T CA -0.154 61.996 62.100 0.084 0.000 0.966 189 T CB 1.276 70.222 68.868 0.130 0.000 1.047 189 T HN 0.308 nan 8.240 nan 0.000 0.527 190 G N 0.042 108.902 108.800 0.100 0.000 2.556 190 G HA2 0.185 4.145 3.960 0.000 0.000 0.215 190 G HA3 0.185 4.145 3.960 0.000 0.000 0.215 190 G C 0.431 175.375 174.900 0.073 0.000 1.258 190 G CA 0.300 45.420 45.100 0.033 0.000 0.811 190 G HN 0.652 nan 8.290 nan 0.000 0.557 191 L N -0.333 120.972 121.223 0.137 0.000 2.335 191 L HA 0.400 4.740 4.340 0.000 0.000 0.268 191 L C -0.080 176.926 176.870 0.225 0.000 1.016 191 L CA -1.007 53.909 54.840 0.126 0.000 0.805 191 L CB 1.594 43.700 42.059 0.079 0.000 1.311 191 L HN 0.210 nan 8.230 nan 0.000 0.456 192 D N -0.886 119.619 120.400 0.175 0.000 2.368 192 D HA 0.001 4.641 4.640 0.000 0.000 0.240 192 D C -0.035 176.454 176.300 0.316 0.000 1.169 192 D CA 0.460 54.596 54.000 0.226 0.000 0.906 192 D CB 0.601 41.481 40.800 0.133 0.000 1.187 192 D HN 0.225 nan 8.370 nan 0.000 0.435 193 F N 0.963 120.937 119.950 0.040 0.000 2.653 193 F HA 0.293 4.820 4.527 0.000 0.000 0.304 193 F C 0.961 176.785 175.800 0.040 0.000 1.092 193 F CA -0.286 57.739 58.000 0.042 0.000 1.279 193 F CB -0.070 38.950 39.000 0.032 0.000 1.044 193 F HN 0.290 nan 8.300 nan 0.000 0.564 194 N N -0.539 118.259 118.700 0.164 0.000 2.545 194 N HA -0.029 4.711 4.740 0.000 0.000 0.190 194 N C 1.484 177.040 175.510 0.076 0.000 1.043 194 N CA 0.518 53.632 53.050 0.107 0.000 0.879 194 N CB -0.089 38.456 38.487 0.097 0.000 1.210 194 N HN -0.070 nan 8.380 nan 0.000 0.437 195 E N 0.143 120.391 120.200 0.079 0.000 2.418 195 E HA 0.034 4.384 4.350 0.000 0.000 0.197 195 E C 0.009 176.657 176.600 0.081 0.000 1.026 195 E CA 0.666 57.116 56.400 0.084 0.000 0.862 195 E CB 0.078 29.828 29.700 0.083 0.000 0.799 195 E HN 0.326 nan 8.360 nan 0.000 0.518 196 M N 0.728 120.339 119.600 0.018 0.000 2.436 196 M HA 0.353 4.833 4.480 0.000 0.000 0.331 196 M C -0.217 176.013 176.300 -0.116 0.000 1.135 196 M CA -1.022 54.250 55.300 -0.046 0.000 0.987 196 M CB 2.019 34.542 32.600 -0.129 0.000 1.687 196 M HN -0.373 nan 8.290 nan 0.000 0.445 197 V N 3.298 123.128 119.914 -0.139 0.000 2.628 197 V HA 0.442 4.562 4.120 0.000 0.000 0.306 197 V C -0.561 175.395 176.094 -0.229 0.000 1.045 197 V CA -0.954 61.205 62.300 -0.235 0.000 0.905 197 V CB 2.316 33.872 31.823 -0.445 0.000 0.997 197 V HN 0.742 nan 8.190 nan 0.000 0.436 198 L N 5.373 126.476 121.223 -0.199 0.000 2.328 198 L HA 0.473 4.813 4.340 0.000 0.000 0.280 198 L C -0.492 176.318 176.870 -0.100 0.000 1.111 198 L CA 0.108 54.881 54.840 -0.112 0.000 0.909 198 L CB 0.431 42.462 42.059 -0.045 0.000 1.277 198 L HN 0.614 nan 8.230 nan 0.000 0.433 199 L N 4.793 125.988 121.223 -0.047 0.000 2.371 199 L HA 0.444 4.784 4.340 0.000 0.000 0.272 199 L C -0.484 176.487 176.870 0.168 0.000 1.124 199 L CA 0.476 55.335 54.840 0.031 0.000 0.816 199 L CB 0.936 43.033 42.059 0.063 0.000 1.129 199 L HN 0.710 nan 8.230 nan 0.000 0.448 200 Q N 5.811 125.715 119.800 0.173 0.000 2.347 200 Q HA 0.560 4.900 4.340 0.000 0.000 0.271 200 Q C -1.303 174.836 176.000 0.231 0.000 1.064 200 Q CA -0.439 55.488 55.803 0.208 0.000 0.800 200 Q CB 2.526 31.341 28.738 0.128 0.000 1.304 200 Q HN 0.634 nan 8.270 nan 0.000 0.438 201 M N 2.593 122.366 119.600 0.288 0.000 1.986 201 M HA 0.250 4.730 4.480 0.000 0.000 0.247 201 M C -0.225 176.200 176.300 0.208 0.000 0.851 201 M CA -0.432 55.027 55.300 0.265 0.000 0.785 201 M CB 0.982 33.808 32.600 0.377 0.000 1.554 201 M HN 0.578 nan 8.290 nan 0.000 0.361 202 K N 0.353 120.839 120.400 0.143 0.000 3.456 202 K HA -0.278 4.042 4.320 0.000 0.000 0.313 202 K C 0.071 176.716 176.600 0.076 0.000 1.252 202 K CA 2.086 58.434 56.287 0.102 0.000 0.991 202 K CB -0.625 31.933 32.500 0.097 0.000 1.259 202 K HN 0.799 nan 8.250 nan 0.000 0.420 203 D N -1.655 118.790 120.400 0.075 0.000 1.895 203 D HA -0.011 4.629 4.640 0.000 0.000 0.313 203 D C -0.488 175.784 176.300 -0.046 0.000 1.403 203 D CA -0.327 53.679 54.000 0.009 0.000 0.997 203 D CB 0.119 40.920 40.800 0.002 0.000 2.880 203 D HN -0.011 nan 8.370 nan 0.000 0.244 204 K N 1.592 121.965 120.400 -0.045 0.000 2.416 204 K HA 0.498 4.818 4.320 0.000 0.000 0.283 204 K C -0.411 176.149 176.600 -0.067 0.000 1.037 204 K CA 0.283 56.406 56.287 -0.273 0.000 0.995 204 K CB 1.105 33.397 32.500 -0.346 0.000 0.938 204 K HN 0.143 nan 8.250 nan 0.000 0.475 205 A N 4.980 127.625 122.820 -0.292 0.000 2.414 205 A HA 0.385 4.705 4.320 0.000 0.000 0.286 205 A C -1.053 176.546 177.584 0.025 0.000 1.073 205 A CA -0.893 51.203 52.037 0.098 0.000 0.727 205 A CB 0.625 19.624 19.000 -0.002 0.000 1.215 205 A HN 0.769 nan 8.150 nan 0.000 0.430 206 W N 1.031 122.277 121.300 -0.090 0.000 2.600 206 W HA 0.675 5.335 4.660 -0.000 0.000 0.517 206 W C -0.631 175.803 176.519 -0.142 0.000 1.750 206 W CA -0.761 56.513 57.345 -0.118 0.000 1.805 206 W CB 0.939 30.343 29.460 -0.093 0.000 2.314 206 W HN 0.551 nan 8.180 nan 0.000 0.726 207 L N 1.352 122.668 121.223 0.154 0.000 2.568 207 L HA 0.342 4.682 4.340 0.000 0.000 0.262 207 L C -0.767 176.064 176.870 -0.065 0.000 0.980 207 L CA -0.218 54.611 54.840 -0.018 0.000 0.882 207 L CB 0.818 42.834 42.059 -0.071 0.000 1.198 207 L HN 0.140 nan 8.230 nan 0.000 0.425 208 V N 0.398 120.241 119.914 -0.118 0.000 3.166 208 V HA 0.575 4.695 4.120 0.000 0.000 0.317 208 V C -0.195 175.786 176.094 -0.187 0.000 1.136 208 V CA -1.075 61.034 62.300 -0.319 0.000 1.035 208 V CB 1.550 33.159 31.823 -0.356 0.000 1.110 208 V HN 0.627 nan 8.190 nan 0.000 0.450 209 H N 1.136 120.273 119.070 0.111 0.000 2.929 209 H HA 0.218 4.774 4.556 0.000 0.000 0.317 209 H C 1.154 176.626 175.328 0.240 0.000 1.031 209 H CA 0.148 56.280 56.048 0.140 0.000 1.466 209 H CB 0.461 30.296 29.762 0.122 0.000 1.482 209 H HN 0.669 nan 8.280 nan 0.000 0.561 210 R N 1.460 122.099 120.500 0.233 0.000 2.136 210 R HA -0.236 4.104 4.340 0.000 0.000 0.242 210 R C 1.926 178.390 176.300 0.273 0.000 1.131 210 R CA 1.838 58.070 56.100 0.220 0.000 0.937 210 R CB 0.049 30.436 30.300 0.144 0.000 0.863 210 R HN 0.633 nan 8.270 nan 0.000 0.435 211 Q N -0.425 119.512 119.800 0.228 0.000 2.002 211 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 211 Q C 1.783 177.893 176.000 0.183 0.000 0.988 211 Q CA 2.136 58.041 55.803 0.169 0.000 0.843 211 Q CB -0.608 28.217 28.738 0.145 0.000 0.908 211 Q HN 0.541 nan 8.270 nan 0.000 0.420 212 W N 0.950 122.330 121.300 0.133 0.000 2.305 212 W HA -0.311 4.349 4.660 -0.000 0.000 0.308 212 W C 2.020 178.568 176.519 0.049 0.000 1.226 212 W CA 2.102 59.506 57.345 0.098 0.000 1.253 212 W CB -0.840 28.730 29.460 0.184 0.000 1.146 212 W HN 0.204 nan 8.180 nan 0.000 0.507 213 F N 0.950 120.837 119.950 -0.104 0.000 2.025 213 F HA -0.266 4.261 4.527 0.000 0.000 0.297 213 F C 2.142 177.764 175.800 -0.297 0.000 1.132 213 F CA 2.617 60.428 58.000 -0.314 0.000 1.191 213 F CB -1.106 37.888 39.000 -0.010 0.000 0.963 213 F HN -0.121 nan 8.300 nan 0.000 0.481 214 L N 0.056 121.093 121.223 -0.309 0.000 2.187 214 L HA -0.215 4.125 4.340 0.000 0.000 0.213 214 L C 1.699 178.342 176.870 -0.379 0.000 1.100 214 L CA 1.349 55.932 54.840 -0.428 0.000 0.765 214 L CB -0.826 41.098 42.059 -0.224 0.000 0.904 214 L HN 0.169 nan 8.230 nan 0.000 0.437 215 D N 0.203 120.398 120.400 -0.341 0.000 2.363 215 D HA 0.070 4.710 4.640 0.000 0.000 0.226 215 D C 0.857 176.916 176.300 -0.402 0.000 1.020 215 D CA 0.281 54.102 54.000 -0.297 0.000 0.892 215 D CB 0.076 40.759 40.800 -0.196 0.000 0.900 215 D HN 0.264 nan 8.370 nan 0.000 0.531 216 L N 3.199 124.035 121.223 -0.645 0.000 2.584 216 L HA 0.019 4.359 4.340 0.000 0.000 0.272 216 L C -1.532 175.065 176.870 -0.455 0.000 1.195 216 L CA -0.865 53.516 54.840 -0.765 0.000 0.920 216 L CB 0.076 41.326 42.059 -1.348 0.000 1.173 216 L HN -0.200 nan 8.230 nan 0.000 0.489 217 P HA 0.145 nan 4.420 nan 0.000 0.231 217 P C -0.832 176.417 177.300 -0.084 0.000 1.756 217 P CA 0.360 63.380 63.100 -0.133 0.000 0.990 217 P CB -0.073 31.562 31.700 -0.108 0.000 1.973 218 L N 1.446 122.666 121.223 -0.005 0.000 2.409 218 L HA 0.491 4.831 4.340 0.000 0.000 0.262 218 L C -2.569 174.548 176.870 0.410 0.000 0.992 218 L CA -3.155 51.764 54.840 0.131 0.000 0.817 218 L CB 2.680 44.746 42.059 0.012 0.000 1.350 218 L HN -0.184 nan 8.230 nan 0.000 0.411 219 P HA -0.055 nan 4.420 nan 0.000 0.266 219 P C -1.289 176.372 177.300 0.602 0.000 1.186 219 P CA 0.294 63.552 63.100 0.263 0.000 0.767 219 P CB 0.289 31.972 31.700 -0.027 0.000 0.820 220 W N 2.428 123.932 121.300 0.340 0.000 3.074 220 W HA 0.634 5.294 4.660 0.000 0.000 0.332 220 W C -2.655 173.799 176.519 -0.109 0.000 1.253 220 W CA -0.964 56.470 57.345 0.149 0.000 1.180 220 W CB 0.502 29.714 29.460 -0.413 0.000 1.445 220 W HN 0.070 nan 8.180 nan 0.000 0.573 221 L N 1.736 122.853 121.223 -0.177 0.000 2.408 221 L HA 0.432 4.772 4.340 0.000 0.000 0.268 221 L C -2.354 174.488 176.870 -0.047 0.000 0.986 221 L CA -2.213 52.344 54.840 -0.471 0.000 0.820 221 L CB 2.457 44.045 42.059 -0.785 0.000 1.303 221 L HN -0.042 nan 8.230 nan 0.000 0.411 222 P HA 0.026 nan 4.420 nan 0.000 0.268 222 P C 0.772 178.098 177.300 0.042 0.000 1.205 222 P CA 0.066 63.260 63.100 0.158 0.000 0.771 222 P CB 0.972 32.716 31.700 0.073 0.000 0.858 223 G N 3.430 112.275 108.800 0.076 0.000 2.574 223 G HA2 -0.372 3.588 3.960 0.000 0.000 0.220 223 G HA3 -0.372 3.588 3.960 0.000 0.000 0.220 223 G C 1.335 176.242 174.900 0.011 0.000 1.173 223 G CA 0.966 46.093 45.100 0.046 0.000 0.772 223 G HN 0.613 nan 8.290 nan 0.000 0.585 224 A N 0.093 122.918 122.820 0.009 0.000 2.292 224 A HA 0.168 4.488 4.320 0.000 0.000 0.205 224 A C 0.899 178.462 177.584 -0.035 0.000 1.243 224 A CA 0.979 53.012 52.037 -0.007 0.000 0.783 224 A CB -0.542 18.456 19.000 -0.003 0.000 0.760 224 A HN 0.447 nan 8.150 nan 0.000 0.498 225 D N -1.919 118.444 120.400 -0.061 0.000 2.372 225 D HA 0.393 5.033 4.640 0.000 0.000 0.243 225 D C 1.032 177.284 176.300 -0.080 0.000 1.121 225 D CA 0.897 54.833 54.000 -0.107 0.000 0.898 225 D CB 0.892 41.575 40.800 -0.194 0.000 1.202 225 D HN 0.034 nan 8.370 nan 0.000 0.428 226 T N 1.167 115.672 114.554 -0.083 0.000 3.051 226 T HA -0.036 4.314 4.350 0.000 0.000 0.254 226 T C 1.274 175.940 174.700 -0.056 0.000 0.916 226 T CA -0.173 61.896 62.100 -0.052 0.000 0.894 226 T CB -0.015 68.834 68.868 -0.033 0.000 1.251 226 T HN 0.256 nan 8.240 nan 0.000 0.517 227 Q N 2.134 121.884 119.800 -0.083 0.000 1.975 227 Q HA 0.114 4.454 4.340 0.000 0.000 0.205 227 Q C 1.578 177.535 176.000 -0.072 0.000 0.990 227 Q CA 2.375 58.133 55.803 -0.074 0.000 0.845 227 Q CB -0.845 27.834 28.738 -0.098 0.000 0.913 227 Q HN 0.592 nan 8.270 nan 0.000 0.420 228 G N -1.168 107.532 108.800 -0.166 0.000 2.182 228 G HA2 -0.243 3.717 3.960 0.000 0.000 0.248 228 G HA3 -0.243 3.717 3.960 0.000 0.000 0.248 228 G C 0.436 175.342 174.900 0.011 0.000 1.042 228 G CA 1.128 46.140 45.100 -0.147 0.000 0.775 228 G HN 0.774 nan 8.290 nan 0.000 0.501 229 S N -2.085 113.555 115.700 -0.101 0.000 2.917 229 S HA 0.115 4.585 4.470 0.000 0.000 0.269 229 S C 0.609 175.273 174.600 0.108 0.000 1.072 229 S CA 0.555 58.849 58.200 0.157 0.000 0.967 229 S CB 0.103 63.378 63.200 0.125 0.000 0.906 229 S HN 0.157 nan 8.310 nan 0.000 0.463 230 N N 2.368 120.988 118.700 -0.132 0.000 3.193 230 N HA 0.278 5.018 4.740 0.000 0.000 0.312 230 N C -1.410 173.930 175.510 -0.283 0.000 1.261 230 N CA -0.109 52.857 53.050 -0.139 0.000 1.208 230 N CB -0.722 37.673 38.487 -0.153 0.000 1.471 230 N HN 0.513 nan 8.380 nan 0.000 0.548 231 W N 0.764 121.937 121.300 -0.212 0.000 2.210 231 W HA 0.207 4.867 4.660 0.000 0.000 0.330 231 W C 0.798 177.046 176.519 -0.453 0.000 1.334 231 W CA -0.392 56.752 57.345 -0.335 0.000 1.227 231 W CB 0.213 29.458 29.460 -0.359 0.000 1.178 231 W HN 0.099 nan 8.180 nan 0.000 0.560 232 I N 3.048 123.352 120.570 -0.443 0.000 2.532 232 I HA 0.021 4.191 4.170 0.000 0.000 0.292 232 I C 0.675 176.612 176.117 -0.299 0.000 1.014 232 I CA -0.503 60.465 61.300 -0.553 0.000 1.340 232 I CB 0.763 38.047 38.000 -1.193 0.000 1.422 232 I HN 0.548 nan 8.210 nan 0.000 0.528 233 Q N 2.862 122.574 119.800 -0.146 0.000 2.475 233 Q HA -0.225 4.115 4.340 0.000 0.000 0.280 233 Q C 0.903 176.850 176.000 -0.089 0.000 1.234 233 Q CA 0.425 56.213 55.803 -0.024 0.000 0.873 233 Q CB -1.093 27.730 28.738 0.141 0.000 1.256 233 Q HN 0.607 nan 8.270 nan 0.000 0.475 234 K N 0.883 121.144 120.400 -0.232 0.000 2.228 234 K HA -0.209 4.111 4.320 0.000 0.000 0.205 234 K C 1.548 178.019 176.600 -0.215 0.000 1.045 234 K CA 1.551 57.554 56.287 -0.473 0.000 0.931 234 K CB -0.030 32.077 32.500 -0.656 0.000 0.727 234 K HN 0.472 nan 8.250 nan 0.000 0.458 235 E N 0.413 120.567 120.200 -0.077 0.000 2.516 235 E HA -0.097 4.253 4.350 0.000 0.000 0.199 235 E C 1.219 177.816 176.600 -0.005 0.000 1.069 235 E CA 1.184 57.579 56.400 -0.009 0.000 0.876 235 E CB -0.439 29.298 29.700 0.062 0.000 0.843 235 E HN 0.327 nan 8.360 nan 0.000 0.530 236 T N -1.265 113.287 114.554 -0.005 0.000 3.085 236 T HA 0.087 4.437 4.350 0.000 0.000 0.263 236 T C 1.622 176.321 174.700 -0.002 0.000 1.127 236 T CA 0.279 62.383 62.100 0.007 0.000 1.103 236 T CB -0.123 68.762 68.868 0.027 0.000 0.921 236 T HN 0.180 nan 8.240 nan 0.000 0.510 237 L N 0.770 121.999 121.223 0.009 0.000 3.184 237 L HA 0.429 4.769 4.340 0.000 0.000 0.283 237 L C -0.825 176.044 176.870 -0.002 0.000 1.218 237 L CA -0.326 54.526 54.840 0.021 0.000 1.028 237 L CB 1.265 43.381 42.059 0.095 0.000 1.400 237 L HN 0.093 nan 8.230 nan 0.000 0.591 238 V N -0.921 118.965 119.914 -0.048 0.000 2.638 238 V HA 0.468 4.588 4.120 0.000 0.000 0.306 238 V C -0.219 175.726 176.094 -0.248 0.000 1.052 238 V CA -0.371 61.833 62.300 -0.161 0.000 0.885 238 V CB 1.976 33.700 31.823 -0.165 0.000 0.999 238 V HN -0.002 nan 8.190 nan 0.000 0.424 239 T N 4.803 119.163 114.554 -0.324 0.000 2.841 239 T HA 0.689 5.039 4.350 0.000 0.000 0.283 239 T C -0.990 173.480 174.700 -0.383 0.000 1.000 239 T CA -0.167 61.782 62.100 -0.252 0.000 0.977 239 T CB 0.988 69.786 68.868 -0.116 0.000 0.979 239 T HN 0.310 nan 8.240 nan 0.000 0.446 240 F N 2.676 122.629 119.950 0.005 0.000 2.402 240 F HA 0.487 5.014 4.527 0.000 0.000 0.355 240 F C 0.691 176.488 175.800 -0.004 0.000 1.123 240 F CA -0.869 57.132 58.000 0.003 0.000 1.021 240 F CB 1.286 40.293 39.000 0.011 0.000 1.160 240 F HN 0.165 nan 8.300 nan 0.000 0.451 241 K N 2.166 122.664 120.400 0.164 0.000 2.244 241 K HA 0.388 4.708 4.320 0.000 0.000 0.260 241 K C -0.643 175.989 176.600 0.054 0.000 0.951 241 K CA -0.823 55.510 56.287 0.075 0.000 0.826 241 K CB 1.565 34.073 32.500 0.014 0.000 1.108 241 K HN 0.412 nan 8.250 nan 0.000 0.433 242 N N 3.530 122.246 118.700 0.027 0.000 2.697 242 N HA 0.141 4.881 4.740 0.000 0.000 0.253 242 N C -1.799 173.703 175.510 -0.014 0.000 1.604 242 N CA -1.389 51.663 53.050 0.004 0.000 0.772 242 N CB 0.720 39.223 38.487 0.026 0.000 1.267 242 N HN 0.340 nan 8.380 nan 0.000 0.510 243 P HA -0.123 nan 4.420 nan 0.000 0.215 243 P C -0.155 177.209 177.300 0.106 0.000 1.153 243 P CA 1.508 64.559 63.100 -0.082 0.000 0.853 243 P CB 0.129 31.642 31.700 -0.312 0.000 0.788 244 H N -1.393 117.692 119.070 0.024 0.000 2.475 244 H HA 0.584 5.140 4.556 0.000 0.000 0.276 244 H C 0.636 175.978 175.328 0.024 0.000 1.126 244 H CA -0.217 55.843 56.048 0.021 0.000 1.023 244 H CB 0.240 30.014 29.762 0.020 0.000 1.669 244 H HN 0.070 nan 8.280 nan 0.000 0.573 245 A N 1.198 124.084 122.820 0.110 0.000 2.771 245 A HA -0.337 3.983 4.320 0.000 0.000 0.294 245 A C 1.345 178.972 177.584 0.073 0.000 1.500 245 A CA 1.557 53.639 52.037 0.075 0.000 0.829 245 A CB -1.621 17.422 19.000 0.071 0.000 0.998 245 A HN 0.627 nan 8.150 nan 0.000 0.526 246 K N -0.603 119.840 120.400 0.072 0.000 2.225 246 K HA 0.129 4.449 4.320 0.000 0.000 0.204 246 K C 0.793 177.417 176.600 0.039 0.000 1.047 246 K CA 1.252 57.578 56.287 0.064 0.000 0.970 246 K CB 0.255 32.803 32.500 0.081 0.000 0.939 246 K HN 0.858 nan 8.250 nan 0.000 0.472 247 K N 0.593 121.007 120.400 0.023 0.000 2.522 247 K HA 0.299 4.619 4.320 0.000 0.000 0.275 247 K C -1.524 175.085 176.600 0.015 0.000 1.006 247 K CA -0.938 55.360 56.287 0.018 0.000 0.890 247 K CB 1.985 34.496 32.500 0.018 0.000 1.475 247 K HN -0.150 nan 8.250 nan 0.000 0.441 248 Q N 1.148 120.966 119.800 0.030 0.000 2.340 248 Q HA 0.306 4.646 4.340 0.000 0.000 0.268 248 Q C -1.669 174.391 176.000 0.100 0.000 1.031 248 Q CA -0.526 55.313 55.803 0.060 0.000 0.804 248 Q CB 1.996 30.761 28.738 0.045 0.000 1.286 248 Q HN 0.641 nan 8.270 nan 0.000 0.448 249 D N 1.360 121.831 120.400 0.118 0.000 2.269 249 D HA 0.516 5.157 4.640 0.000 0.000 0.244 249 D C -1.282 175.091 176.300 0.122 0.000 0.992 249 D CA -0.357 53.703 54.000 0.100 0.000 0.894 249 D CB 2.099 42.916 40.800 0.027 0.000 1.248 249 D HN 0.258 nan 8.370 nan 0.000 0.468 250 V N 1.502 121.429 119.914 0.022 0.000 2.495 250 V HA 0.661 4.781 4.120 0.000 0.000 0.298 250 V C -0.444 175.535 176.094 -0.192 0.000 1.031 250 V CA -0.766 61.398 62.300 -0.226 0.000 0.871 250 V CB 1.631 33.355 31.823 -0.164 0.000 0.988 250 V HN 0.328 nan 8.190 nan 0.000 0.432 251 V N 4.825 124.588 119.914 -0.252 0.000 3.040 251 V HA 0.679 4.799 4.120 0.000 0.000 0.312 251 V C -0.539 175.455 176.094 -0.167 0.000 1.115 251 V CA -0.447 61.754 62.300 -0.165 0.000 0.998 251 V CB 2.814 34.565 31.823 -0.121 0.000 1.042 251 V HN 0.693 nan 8.190 nan 0.000 0.433 252 V N 5.398 125.232 119.914 -0.133 0.000 2.644 252 V HA 0.333 4.453 4.120 0.000 0.000 0.295 252 V C 0.651 176.685 176.094 -0.101 0.000 1.053 252 V CA -0.284 61.941 62.300 -0.125 0.000 0.987 252 V CB 1.413 33.148 31.823 -0.146 0.000 1.006 252 V HN 0.789 nan 8.190 nan 0.000 0.472 253 L N 3.097 124.268 121.223 -0.086 0.000 2.628 253 L HA 0.501 4.841 4.340 0.000 0.000 0.229 253 L C 1.054 177.880 176.870 -0.074 0.000 1.137 253 L CA 1.166 55.963 54.840 -0.071 0.000 0.909 253 L CB -0.800 41.225 42.059 -0.056 0.000 1.137 253 L HN 1.095 nan 8.230 nan 0.000 0.470 254 G N -0.421 108.326 108.800 -0.089 0.000 2.967 254 G HA2 -0.274 3.686 3.960 0.000 0.000 0.684 254 G HA3 -0.274 3.686 3.960 0.000 0.000 0.684 254 G C 0.035 174.884 174.900 -0.086 0.000 1.596 254 G CA 0.025 45.072 45.100 -0.088 0.000 1.102 254 G HN 0.419 nan 8.290 nan 0.000 0.596 255 S N 0.421 116.067 115.700 -0.090 0.000 2.806 255 S HA 0.009 4.479 4.470 0.000 0.000 0.334 255 S C 1.266 175.813 174.600 -0.089 0.000 1.226 255 S CA 1.360 59.505 58.200 -0.090 0.000 1.017 255 S CB 0.310 63.461 63.200 -0.082 0.000 0.712 255 S HN 0.652 nan 8.310 nan 0.000 0.491 256 Q N 2.539 122.279 119.800 -0.099 0.000 2.194 256 Q HA 0.129 4.469 4.340 0.000 0.000 0.214 256 Q C 1.513 177.423 176.000 -0.149 0.000 0.838 256 Q CA -0.077 55.661 55.803 -0.108 0.000 0.972 256 Q CB 0.226 28.902 28.738 -0.104 0.000 1.131 256 Q HN 0.935 nan 8.270 nan 0.000 0.498 257 E N 1.094 121.193 120.200 -0.168 0.000 2.026 257 E HA -0.212 4.138 4.350 0.000 0.000 0.206 257 E C 1.752 178.075 176.600 -0.462 0.000 1.028 257 E CA 1.787 58.017 56.400 -0.282 0.000 0.845 257 E CB -0.185 29.387 29.700 -0.213 0.000 0.772 257 E HN 0.388 nan 8.360 nan 0.000 0.462 258 G N 0.187 108.805 108.800 -0.304 0.000 2.450 258 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 258 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 258 G C 1.619 176.457 174.900 -0.105 0.000 1.130 258 G CA 1.078 46.058 45.100 -0.200 0.000 0.760 258 G HN 0.460 nan 8.290 nan 0.000 0.557 259 A N 0.246 123.004 122.820 -0.104 0.000 1.972 259 A HA 0.064 4.384 4.320 0.000 0.000 0.219 259 A C 2.405 179.960 177.584 -0.049 0.000 1.169 259 A CA 1.742 53.746 52.037 -0.056 0.000 0.635 259 A CB -0.279 18.684 19.000 -0.063 0.000 0.810 259 A HN 0.305 nan 8.150 nan 0.000 0.446 260 M N -0.783 118.752 119.600 -0.109 0.000 2.099 260 M HA -0.077 4.403 4.480 0.000 0.000 0.262 260 M C 1.931 178.209 176.300 -0.036 0.000 1.067 260 M CA 1.525 56.767 55.300 -0.096 0.000 1.124 260 M CB -1.654 30.847 32.600 -0.165 0.000 1.353 260 M HN 0.637 nan 8.290 nan 0.000 0.410 261 H N -0.831 118.198 119.070 -0.068 0.000 2.267 261 H HA -0.121 4.435 4.556 0.000 0.000 0.297 261 H C 1.873 177.222 175.328 0.034 0.000 1.080 261 H CA 1.660 57.725 56.048 0.028 0.000 1.278 261 H CB -0.236 29.606 29.762 0.133 0.000 1.365 261 H HN 0.325 nan 8.280 nan 0.000 0.489 262 T N 0.243 114.895 114.554 0.164 0.000 2.869 262 T HA -0.166 4.184 4.350 0.000 0.000 0.270 262 T C 1.937 176.671 174.700 0.057 0.000 1.082 262 T CA 1.031 63.188 62.100 0.094 0.000 1.123 262 T CB -0.194 68.709 68.868 0.058 0.000 0.856 262 T HN 0.461 nan 8.240 nan 0.000 0.499 263 A N 0.187 123.033 122.820 0.043 0.000 2.220 263 A HA 0.417 4.737 4.320 0.000 0.000 0.211 263 A C 1.550 179.089 177.584 -0.074 0.000 1.176 263 A CA 0.017 52.074 52.037 0.033 0.000 0.834 263 A CB 0.003 19.081 19.000 0.130 0.000 0.868 263 A HN 0.470 nan 8.150 nan 0.000 0.488 264 L N 0.299 121.458 121.223 -0.108 0.000 2.851 264 L HA 0.113 4.453 4.340 0.000 0.000 0.237 264 L C 1.570 178.476 176.870 0.060 0.000 1.257 264 L CA -0.129 54.562 54.840 -0.248 0.000 1.061 264 L CB -0.135 41.445 42.059 -0.798 0.000 1.372 264 L HN 0.220 nan 8.230 nan 0.000 0.493 265 T N -0.044 114.528 114.554 0.029 0.000 2.639 265 T HA -0.106 4.244 4.350 0.000 0.000 0.261 265 T C 1.870 176.596 174.700 0.043 0.000 1.053 265 T CA 1.715 63.854 62.100 0.065 0.000 1.158 265 T CB -0.075 68.812 68.868 0.031 0.000 0.863 265 T HN 0.581 nan 8.240 nan 0.000 0.413 266 G N 1.288 110.079 108.800 -0.015 0.000 2.471 266 G HA2 0.268 4.228 3.960 0.000 0.000 0.219 266 G HA3 0.268 4.228 3.960 0.000 0.000 0.219 266 G C 0.684 175.580 174.900 -0.007 0.000 1.125 266 G CA 0.541 45.630 45.100 -0.018 0.000 0.775 266 G HN 0.711 nan 8.290 nan 0.000 0.548 267 A N -0.056 122.750 122.820 -0.025 0.000 2.504 267 A HA 0.438 4.758 4.320 0.000 0.000 0.242 267 A C 0.584 178.236 177.584 0.114 0.000 1.100 267 A CA 0.453 52.496 52.037 0.010 0.000 0.786 267 A CB 0.010 19.000 19.000 -0.018 0.000 1.050 267 A HN 0.168 nan 8.150 nan 0.000 0.512 268 T N 2.333 116.941 114.554 0.091 0.000 2.747 268 T HA 0.388 4.739 4.350 0.000 0.000 0.301 268 T C -0.111 174.574 174.700 -0.025 0.000 0.952 268 T CA -0.172 61.946 62.100 0.029 0.000 0.983 268 T CB 0.349 69.222 68.868 0.008 0.000 0.930 268 T HN 0.636 nan 8.240 nan 0.000 0.494 269 E N 2.232 122.331 120.200 -0.168 0.000 2.410 269 E HA 0.446 4.797 4.350 0.000 0.000 0.255 269 E C 0.025 176.414 176.600 -0.352 0.000 1.194 269 E CA -0.134 55.999 56.400 -0.444 0.000 0.955 269 E CB 0.462 29.881 29.700 -0.469 0.000 0.988 269 E HN 0.530 nan 8.360 nan 0.000 0.461 270 I N 1.716 122.019 120.570 -0.445 0.000 2.594 270 I HA 0.005 4.175 4.170 0.000 0.000 0.272 270 I C -0.971 174.900 176.117 -0.410 0.000 1.225 270 I CA -0.716 60.328 61.300 -0.426 0.000 1.084 270 I CB 1.315 39.016 38.000 -0.498 0.000 1.324 270 I HN 0.311 nan 8.210 nan 0.000 0.481 271 Q N 6.582 126.179 119.800 -0.337 0.000 2.333 271 Q HA 0.397 4.737 4.340 0.000 0.000 0.299 271 Q C -0.796 175.057 176.000 -0.245 0.000 1.067 271 Q CA 0.789 56.435 55.803 -0.262 0.000 0.943 271 Q CB 0.753 29.378 28.738 -0.189 0.000 1.233 271 Q HN 0.527 nan 8.270 nan 0.000 0.401 272 M N 0.785 120.278 119.600 -0.179 0.000 2.307 272 M HA 0.386 4.866 4.480 0.000 0.000 0.279 272 M C -1.184 175.075 176.300 -0.069 0.000 1.080 272 M CA -0.588 54.634 55.300 -0.130 0.000 0.964 272 M CB 1.623 34.129 32.600 -0.157 0.000 1.825 272 M HN 0.382 nan 8.290 nan 0.000 0.489 273 S N 1.501 117.180 115.700 -0.035 0.000 2.464 273 S HA 0.498 4.968 4.470 0.000 0.000 0.313 273 S C 0.633 175.234 174.600 0.003 0.000 1.078 273 S CA 0.123 58.315 58.200 -0.013 0.000 1.096 273 S CB 0.657 63.855 63.200 -0.003 0.000 1.032 273 S HN 1.795 nan 8.310 nan 0.000 0.498 274 S N 2.763 118.465 115.700 0.004 0.000 3.295 274 S HA -0.220 4.250 4.470 0.000 0.000 0.353 274 S C 1.261 175.876 174.600 0.025 0.000 1.155 274 S CA 1.859 60.069 58.200 0.017 0.000 0.996 274 S CB -1.377 61.835 63.200 0.019 0.000 0.932 274 S HN 2.280 nan 8.310 nan 0.000 0.556 275 G N -0.111 108.705 108.800 0.026 0.000 3.382 275 G HA2 -0.075 3.885 3.960 0.000 0.000 0.214 275 G HA3 -0.075 3.885 3.960 0.000 0.000 0.214 275 G C -0.353 174.584 174.900 0.062 0.000 1.025 275 G CA -0.026 45.100 45.100 0.044 0.000 0.869 275 G HN 0.514 nan 8.290 nan 0.000 0.458 276 N N 1.872 120.603 118.700 0.052 0.000 2.589 276 N HA 0.534 5.274 4.740 0.000 0.000 0.232 276 N C -0.308 175.239 175.510 0.063 0.000 1.015 276 N CA 0.108 53.203 53.050 0.075 0.000 0.931 276 N CB 1.371 39.895 38.487 0.063 0.000 1.150 276 N HN 0.275 nan 8.380 nan 0.000 0.512 277 L N 0.862 122.145 121.223 0.101 0.000 2.431 277 L HA 0.519 4.859 4.340 0.000 0.000 0.260 277 L C 0.652 177.530 176.870 0.013 0.000 1.098 277 L CA -0.499 54.312 54.840 -0.049 0.000 0.800 277 L CB 0.676 42.528 42.059 -0.345 0.000 1.210 277 L HN 0.218 nan 8.230 nan 0.000 0.465 278 L N 1.123 122.209 121.223 -0.228 0.000 2.495 278 L HA 0.391 4.731 4.340 0.000 0.000 0.248 278 L C -0.435 176.112 176.870 -0.538 0.000 1.229 278 L CA -0.293 54.287 54.840 -0.434 0.000 0.942 278 L CB -0.176 41.728 42.059 -0.258 0.000 1.242 278 L HN 0.360 nan 8.230 nan 0.000 0.484 279 F N 0.422 120.085 119.950 -0.478 0.000 2.185 279 F HA 0.117 4.644 4.527 0.000 0.000 0.272 279 F C 1.265 176.963 175.800 -0.170 0.000 1.200 279 F CA 0.168 58.031 58.000 -0.230 0.000 1.257 279 F CB 0.145 39.105 39.000 -0.067 0.000 1.570 279 F HN 0.100 nan 8.300 nan 0.000 0.493 280 T N 0.266 114.962 114.554 0.235 0.000 3.077 280 T HA 0.582 4.932 4.350 0.000 0.000 0.359 280 T C -0.428 174.410 174.700 0.230 0.000 1.108 280 T CA -0.621 61.589 62.100 0.184 0.000 1.170 280 T CB 0.544 69.478 68.868 0.110 0.000 1.045 280 T HN 0.903 nan 8.240 nan 0.000 0.505 281 G N 1.182 110.154 108.800 0.287 0.000 2.608 281 G HA2 0.357 4.317 3.960 0.000 0.000 0.285 281 G HA3 0.357 4.317 3.960 0.000 0.000 0.285 281 G C -0.860 174.237 174.900 0.328 0.000 1.407 281 G CA -0.727 44.531 45.100 0.262 0.000 1.276 281 G HN 0.774 nan 8.290 nan 0.000 0.587 282 H N 2.167 121.303 119.070 0.110 0.000 3.524 282 H HA 0.006 4.562 4.556 0.000 0.000 0.242 282 H C 0.334 175.676 175.328 0.024 0.000 1.328 282 H CA -0.512 55.574 56.048 0.063 0.000 1.534 282 H CB 0.808 30.594 29.762 0.040 0.000 1.689 282 H HN 0.295 nan 8.280 nan 0.000 0.537 283 L N 4.537 125.833 121.223 0.122 0.000 2.454 283 L HA 0.100 4.440 4.340 0.000 0.000 0.284 283 L C -0.039 176.774 176.870 -0.095 0.000 1.139 283 L CA -0.140 54.666 54.840 -0.057 0.000 0.911 283 L CB -0.100 41.881 42.059 -0.130 0.000 1.262 283 L HN 0.297 nan 8.230 nan 0.000 0.453 284 K N 4.335 124.682 120.400 -0.088 0.000 2.218 284 K HA 0.542 4.862 4.320 0.000 0.000 0.276 284 K C -0.915 175.603 176.600 -0.135 0.000 1.022 284 K CA -0.444 55.789 56.287 -0.091 0.000 0.946 284 K CB 0.889 33.361 32.500 -0.047 0.000 1.000 284 K HN 0.632 nan 8.250 nan 0.000 0.468 285 c N 1.245 119.758 118.600 -0.144 0.000 3.086 285 c HA 0.456 5.026 4.570 0.000 0.000 0.311 285 c C -0.625 173.387 174.090 -0.130 0.000 1.260 285 c CA -1.050 55.185 56.329 -0.156 0.000 1.426 285 c CB 1.909 44.286 42.510 -0.222 0.000 1.826 285 c HN 0.890 nan 8.230 nan 0.000 0.474 286 R N 1.138 121.588 120.500 -0.082 0.000 2.514 286 R HA 0.811 5.151 4.340 0.000 0.000 0.301 286 R C -1.618 174.659 176.300 -0.038 0.000 0.962 286 R CA -0.386 55.706 56.100 -0.013 0.000 0.882 286 R CB 0.685 31.044 30.300 0.098 0.000 1.143 286 R HN 0.748 nan 8.270 nan 0.000 0.452 287 L N 4.849 126.052 121.223 -0.034 0.000 2.296 287 L HA 0.561 4.901 4.340 0.000 0.000 0.286 287 L C -0.157 176.753 176.870 0.067 0.000 1.023 287 L CA -0.928 53.894 54.840 -0.030 0.000 0.812 287 L CB 1.471 43.478 42.059 -0.087 0.000 1.223 287 L HN 0.468 nan 8.230 nan 0.000 0.421 288 R N 5.102 125.642 120.500 0.067 0.000 2.310 288 R HA 0.422 4.762 4.340 0.000 0.000 0.324 288 R C -0.206 176.138 176.300 0.072 0.000 0.955 288 R CA -0.297 55.859 56.100 0.094 0.000 0.830 288 R CB 1.635 31.977 30.300 0.070 0.000 1.154 288 R HN 0.712 nan 8.270 nan 0.000 0.458 289 M N 1.460 121.106 119.600 0.077 0.000 2.576 289 M HA 0.103 4.583 4.480 0.000 0.000 0.322 289 M C 0.239 176.573 176.300 0.057 0.000 1.184 289 M CA -0.143 55.194 55.300 0.062 0.000 0.967 289 M CB 0.585 33.215 32.600 0.050 0.000 1.372 289 M HN 0.317 nan 8.290 nan 0.000 0.509 290 D N 2.074 122.509 120.400 0.057 0.000 2.104 290 D HA -0.162 4.478 4.640 0.000 0.000 0.194 290 D C 1.207 177.533 176.300 0.042 0.000 0.994 290 D CA 1.404 55.432 54.000 0.047 0.000 0.830 290 D CB -0.193 40.631 40.800 0.040 0.000 0.959 290 D HN 0.435 nan 8.370 nan 0.000 0.452 291 K N 0.016 120.441 120.400 0.043 0.000 2.487 291 K HA 0.156 4.476 4.320 0.000 0.000 0.192 291 K C 0.719 177.351 176.600 0.054 0.000 1.027 291 K CA -0.090 56.222 56.287 0.042 0.000 1.054 291 K CB 0.487 33.010 32.500 0.038 0.000 0.824 291 K HN 0.131 nan 8.250 nan 0.000 0.510 292 L N 2.610 123.868 121.223 0.060 0.000 2.312 292 L HA 0.160 4.500 4.340 0.000 0.000 0.281 292 L C -0.291 176.624 176.870 0.075 0.000 1.070 292 L CA -0.379 54.507 54.840 0.076 0.000 0.805 292 L CB 1.137 43.234 42.059 0.064 0.000 1.174 292 L HN 0.196 nan 8.230 nan 0.000 0.434 293 Q N 4.202 124.065 119.800 0.105 0.000 2.315 293 Q HA 0.449 4.789 4.340 0.000 0.000 0.273 293 Q C -1.075 175.012 176.000 0.145 0.000 1.053 293 Q CA -0.974 54.885 55.803 0.093 0.000 0.817 293 Q CB 2.275 31.049 28.738 0.060 0.000 1.326 293 Q HN 0.477 nan 8.270 nan 0.000 0.423 294 L N 1.668 122.963 121.223 0.120 0.000 2.535 294 L HA -0.034 4.306 4.340 0.000 0.000 0.301 294 L C 0.348 177.303 176.870 0.143 0.000 1.275 294 L CA 0.705 55.635 54.840 0.150 0.000 0.843 294 L CB 0.131 42.244 42.059 0.090 0.000 1.094 294 L HN 0.684 nan 8.230 nan 0.000 0.532 295 K N 0.998 121.497 120.400 0.166 0.000 2.235 295 K HA 0.371 4.691 4.320 0.000 0.000 0.266 295 K C 0.503 177.181 176.600 0.130 0.000 0.980 295 K CA 0.207 56.531 56.287 0.061 0.000 0.849 295 K CB 1.234 33.686 32.500 -0.081 0.000 1.098 295 K HN 0.732 nan 8.250 nan 0.000 0.445 296 G N 4.561 113.422 108.800 0.103 0.000 2.198 296 G HA2 -0.206 3.754 3.960 0.000 0.000 0.260 296 G HA3 -0.206 3.754 3.960 0.000 0.000 0.260 296 G C 0.469 175.447 174.900 0.129 0.000 1.025 296 G CA 0.125 45.313 45.100 0.147 0.000 0.769 296 G HN 0.592 nan 8.290 nan 0.000 0.507 297 M N 1.060 120.686 119.600 0.042 0.000 2.752 297 M HA 0.066 4.546 4.480 0.000 0.000 0.214 297 M C 1.957 178.245 176.300 -0.020 0.000 1.123 297 M CA 1.454 56.778 55.300 0.040 0.000 1.017 297 M CB -0.911 31.706 32.600 0.029 0.000 1.785 297 M HN 0.667 nan 8.290 nan 0.000 0.499 298 S N -2.319 113.303 115.700 -0.129 0.000 2.559 298 S HA 0.177 4.647 4.470 0.000 0.000 0.226 298 S C 0.312 174.795 174.600 -0.195 0.000 1.000 298 S CA -0.561 57.522 58.200 -0.195 0.000 0.948 298 S CB 0.019 63.039 63.200 -0.300 0.000 0.870 298 S HN 0.289 nan 8.310 nan 0.000 0.497 299 Y N 3.320 123.619 120.300 -0.002 0.000 2.340 299 Y HA 0.619 5.169 4.550 0.000 0.000 0.327 299 Y C 0.966 176.868 175.900 0.003 0.000 1.321 299 Y CA -0.818 57.280 58.100 -0.002 0.000 1.433 299 Y CB 0.698 39.153 38.460 -0.008 0.000 1.373 299 Y HN 0.254 nan 8.280 nan 0.000 0.538 300 S N 1.294 117.115 115.700 0.202 0.000 2.503 300 S HA 0.544 5.014 4.470 0.000 0.000 0.301 300 S C -0.595 174.055 174.600 0.084 0.000 1.087 300 S CA -1.184 57.083 58.200 0.112 0.000 1.042 300 S CB 0.927 64.180 63.200 0.087 0.000 1.043 300 S HN 0.437 nan 8.310 nan 0.000 0.489 301 M N 1.806 121.447 119.600 0.070 0.000 2.234 301 M HA 0.072 4.552 4.480 0.000 0.000 0.326 301 M C 0.308 176.644 176.300 0.060 0.000 1.077 301 M CA -0.097 55.239 55.300 0.060 0.000 1.052 301 M CB -1.123 31.517 32.600 0.067 0.000 1.607 301 M HN 0.794 nan 8.290 nan 0.000 0.445 302 c N 2.348 120.980 118.600 0.052 0.000 2.595 302 c HA 0.365 4.935 4.570 0.000 0.000 0.384 302 c C 2.058 176.248 174.090 0.167 0.000 1.289 302 c CA -0.161 56.199 56.329 0.052 0.000 2.372 302 c CB 0.564 42.970 42.510 -0.174 0.000 2.593 302 c HN 0.989 nan 8.230 nan 0.000 0.639 303 T N -1.149 113.530 114.554 0.208 0.000 3.018 303 T HA 0.221 4.571 4.350 0.000 0.000 0.246 303 T C 1.018 175.823 174.700 0.176 0.000 1.026 303 T CA 0.580 62.780 62.100 0.167 0.000 1.081 303 T CB -0.431 68.503 68.868 0.110 0.000 0.970 303 T HN 0.880 nan 8.240 nan 0.000 0.475 304 G N 2.705 111.633 108.800 0.213 0.000 2.712 304 G HA2 0.419 4.379 3.960 0.000 0.000 0.258 304 G HA3 0.419 4.379 3.960 0.000 0.000 0.258 304 G C -0.238 174.681 174.900 0.031 0.000 1.241 304 G CA -0.672 44.412 45.100 -0.027 0.000 0.923 304 G HN 0.667 nan 8.290 nan 0.000 0.548 305 K N -1.118 119.200 120.400 -0.135 0.000 2.123 305 K HA 0.560 4.880 4.320 0.000 0.000 0.248 305 K C -1.466 175.073 176.600 -0.102 0.000 0.969 305 K CA -0.624 55.679 56.287 0.027 0.000 0.882 305 K CB 1.695 34.213 32.500 0.031 0.000 1.080 305 K HN 0.235 nan 8.250 nan 0.000 0.441 306 F N 0.230 120.246 119.950 0.111 0.000 2.523 306 F HA 0.438 4.965 4.527 0.000 0.000 0.329 306 F C 0.356 176.192 175.800 0.060 0.000 1.061 306 F CA -0.847 57.225 58.000 0.121 0.000 0.967 306 F CB 1.801 40.889 39.000 0.148 0.000 1.218 306 F HN 0.470 nan 8.300 nan 0.000 0.480 307 K N 1.636 122.182 120.400 0.243 0.000 2.483 307 K HA 0.522 4.842 4.320 0.000 0.000 0.256 307 K C -1.482 175.196 176.600 0.130 0.000 0.961 307 K CA -0.542 55.826 56.287 0.135 0.000 0.873 307 K CB 1.330 33.873 32.500 0.071 0.000 1.107 307 K HN 0.504 nan 8.250 nan 0.000 0.432 308 V N 5.322 125.297 119.914 0.102 0.000 2.452 308 V HA -0.081 4.039 4.120 0.000 0.000 0.286 308 V C 1.268 177.399 176.094 0.061 0.000 0.995 308 V CA 0.255 62.601 62.300 0.076 0.000 1.116 308 V CB 0.818 32.675 31.823 0.056 0.000 0.954 308 V HN 0.716 nan 8.190 nan 0.000 0.473 309 V N 4.325 124.273 119.914 0.057 0.000 2.725 309 V HA 0.085 4.205 4.120 0.000 0.000 0.247 309 V C 0.997 177.108 176.094 0.028 0.000 1.058 309 V CA 1.169 63.493 62.300 0.040 0.000 1.080 309 V CB -0.012 31.833 31.823 0.036 0.000 0.713 309 V HN 0.838 nan 8.190 nan 0.000 0.465 310 K N 1.140 121.554 120.400 0.024 0.000 2.613 310 K HA 0.260 4.580 4.320 0.000 0.000 0.248 310 K C -0.162 176.449 176.600 0.019 0.000 0.959 310 K CA -0.435 55.862 56.287 0.017 0.000 0.855 310 K CB 1.354 33.856 32.500 0.004 0.000 1.143 310 K HN 0.284 nan 8.250 nan 0.000 0.437 311 E N 4.086 124.303 120.200 0.028 0.000 2.604 311 E HA -0.119 4.231 4.350 0.000 0.000 0.267 311 E C -0.295 176.323 176.600 0.030 0.000 0.970 311 E CA 0.063 56.487 56.400 0.039 0.000 0.956 311 E CB 0.486 30.218 29.700 0.053 0.000 0.939 311 E HN 0.511 nan 8.360 nan 0.000 0.465 312 I N 2.910 123.499 120.570 0.031 0.000 2.828 312 I HA -0.081 4.089 4.170 0.000 0.000 0.292 312 I C 0.382 176.499 176.117 -0.001 0.000 1.206 312 I CA 0.411 61.690 61.300 -0.036 0.000 1.420 312 I CB 0.029 37.986 38.000 -0.070 0.000 1.368 312 I HN 0.443 nan 8.210 nan 0.000 0.556 313 A N 6.721 129.500 122.820 -0.068 0.000 2.342 313 A HA 0.509 4.829 4.320 0.000 0.000 0.323 313 A C -0.399 177.149 177.584 -0.060 0.000 1.125 313 A CA -0.628 51.409 52.037 -0.000 0.000 0.785 313 A CB 1.295 20.296 19.000 0.001 0.000 1.221 313 A HN 0.752 nan 8.150 nan 0.000 0.463 314 E N 1.150 121.394 120.200 0.072 0.000 2.216 314 E HA 0.496 4.846 4.350 0.000 0.000 0.279 314 E C 0.231 176.857 176.600 0.044 0.000 0.997 314 E CA -0.377 56.063 56.400 0.065 0.000 0.817 314 E CB 0.988 30.886 29.700 0.330 0.000 1.096 314 E HN 0.760 nan 8.360 nan 0.000 0.393 315 T N 0.866 115.431 114.554 0.018 0.000 2.912 315 T HA 0.139 4.489 4.350 0.000 0.000 0.280 315 T C 0.907 175.602 174.700 -0.009 0.000 0.989 315 T CA -0.565 61.549 62.100 0.024 0.000 0.995 315 T CB 1.299 70.212 68.868 0.075 0.000 1.077 315 T HN 0.573 nan 8.240 nan 0.000 0.531 316 Q N -0.308 119.438 119.800 -0.090 0.000 2.591 316 Q HA -0.059 4.281 4.340 0.000 0.000 0.219 316 Q C 0.002 175.763 176.000 -0.399 0.000 0.981 316 Q CA 0.984 56.643 55.803 -0.240 0.000 0.945 316 Q CB -0.343 28.204 28.738 -0.319 0.000 0.985 316 Q HN 0.765 nan 8.270 nan 0.000 0.542 317 H N -2.119 116.975 119.070 0.039 0.000 2.651 317 H HA 0.246 4.802 4.556 0.000 0.000 0.241 317 H C 0.919 176.191 175.328 -0.093 0.000 1.225 317 H CA 0.087 56.135 56.048 -0.001 0.000 0.942 317 H CB 0.914 30.716 29.762 0.067 0.000 1.996 317 H HN 0.280 nan 8.280 nan 0.000 0.600 318 G N 1.099 109.894 108.800 -0.009 0.000 2.270 318 G HA2 -0.403 3.557 3.960 0.000 0.000 0.268 318 G HA3 -0.403 3.557 3.960 0.000 0.000 0.268 318 G C 0.972 175.806 174.900 -0.111 0.000 0.982 318 G CA 0.940 45.981 45.100 -0.099 0.000 0.628 318 G HN 0.622 nan 8.290 nan 0.000 0.544 319 T N -0.306 114.208 114.554 -0.066 0.000 2.828 319 T HA 0.619 4.969 4.350 0.000 0.000 0.290 319 T C 0.618 175.234 174.700 -0.139 0.000 1.019 319 T CA -0.043 62.002 62.100 -0.091 0.000 1.031 319 T CB 1.603 70.479 68.868 0.014 0.000 1.001 319 T HN 1.333 nan 8.240 nan 0.000 0.531 320 I N -1.014 119.415 120.570 -0.235 0.000 2.646 320 I HA 0.822 4.992 4.170 0.000 0.000 0.299 320 I C -1.309 174.675 176.117 -0.221 0.000 1.036 320 I CA -1.589 59.498 61.300 -0.356 0.000 1.074 320 I CB 2.228 39.773 38.000 -0.758 0.000 1.258 320 I HN 0.416 nan 8.210 nan 0.000 0.430 321 V N 5.948 125.751 119.914 -0.185 0.000 2.735 321 V HA 0.605 4.725 4.120 0.000 0.000 0.310 321 V C -0.349 175.680 176.094 -0.109 0.000 1.061 321 V CA -0.584 61.641 62.300 -0.125 0.000 0.913 321 V CB 2.255 34.020 31.823 -0.096 0.000 1.005 321 V HN 0.762 nan 8.190 nan 0.000 0.428 322 I N 3.106 123.632 120.570 -0.074 0.000 2.894 322 I HA 0.674 4.844 4.170 0.000 0.000 0.302 322 I C -0.889 175.213 176.117 -0.025 0.000 1.188 322 I CA -0.871 60.408 61.300 -0.035 0.000 1.014 322 I CB 2.390 40.394 38.000 0.007 0.000 1.242 322 I HN 0.725 nan 8.210 nan 0.000 0.430 323 R N 6.172 126.667 120.500 -0.008 0.000 2.534 323 R HA 0.757 5.097 4.340 0.000 0.000 0.301 323 R C -1.762 174.558 176.300 0.033 0.000 0.961 323 R CA -0.529 55.568 56.100 -0.005 0.000 0.871 323 R CB 1.871 32.160 30.300 -0.018 0.000 1.170 323 R HN 0.515 nan 8.270 nan 0.000 0.446 324 V N 0.427 120.377 119.914 0.061 0.000 3.102 324 V HA 0.618 4.738 4.120 0.000 0.000 0.312 324 V C -1.263 174.940 176.094 0.183 0.000 1.135 324 V CA -0.945 61.434 62.300 0.132 0.000 1.022 324 V CB 1.959 33.876 31.823 0.155 0.000 1.056 324 V HN 0.865 nan 8.190 nan 0.000 0.436 325 Q N 0.975 120.912 119.800 0.229 0.000 2.375 325 Q HA 0.504 4.844 4.340 0.000 0.000 0.271 325 Q C -2.079 174.068 176.000 0.245 0.000 1.074 325 Q CA -0.795 55.127 55.803 0.199 0.000 0.808 325 Q CB 2.422 31.218 28.738 0.097 0.000 1.327 325 Q HN 0.893 nan 8.270 nan 0.000 0.441 326 Y N 2.264 122.554 120.300 -0.016 0.000 2.304 326 Y HA 0.189 4.739 4.550 0.000 0.000 0.328 326 Y C 0.024 175.779 175.900 -0.240 0.000 1.123 326 Y CA 0.212 58.112 58.100 -0.333 0.000 1.218 326 Y CB 1.271 39.525 38.460 -0.343 0.000 1.207 326 Y HN 0.785 nan 8.280 nan 0.000 0.495 327 E N 2.683 122.445 120.200 -0.730 0.000 2.539 327 E HA 0.198 4.548 4.350 0.000 0.000 0.215 327 E C 0.618 176.752 176.600 -0.777 0.000 0.965 327 E CA -0.063 56.008 56.400 -0.549 0.000 1.019 327 E CB 0.633 30.144 29.700 -0.315 0.000 1.059 327 E HN 0.809 nan 8.360 nan 0.000 0.496 328 G N 0.858 108.682 108.800 -1.627 0.000 2.572 328 G HA2 -0.006 3.954 3.960 0.000 0.000 0.261 328 G HA3 -0.006 3.954 3.960 0.000 0.000 0.261 328 G C 0.208 174.731 174.900 -0.629 0.000 1.197 328 G CA -0.348 44.052 45.100 -1.166 0.000 0.870 328 G HN -0.060 nan 8.290 nan 0.000 0.548 329 D N 0.596 120.868 120.400 -0.214 0.000 2.347 329 D HA -0.049 4.591 4.640 0.000 0.000 0.213 329 D C 2.480 178.832 176.300 0.087 0.000 0.985 329 D CA 0.857 54.827 54.000 -0.051 0.000 0.879 329 D CB -0.076 40.700 40.800 -0.038 0.000 0.919 329 D HN 0.529 nan 8.370 nan 0.000 0.526 330 G N 1.748 110.675 108.800 0.213 0.000 2.657 330 G HA2 -0.347 3.613 3.960 0.000 0.000 0.224 330 G HA3 -0.347 3.613 3.960 0.000 0.000 0.224 330 G C 0.837 175.820 174.900 0.138 0.000 1.086 330 G CA 1.725 46.953 45.100 0.214 0.000 0.730 330 G HN 0.498 nan 8.290 nan 0.000 0.602 331 S N -0.688 115.106 115.700 0.157 0.000 3.381 331 S HA -0.185 4.285 4.470 0.000 0.000 0.636 331 S C -2.404 172.187 174.600 -0.015 0.000 2.614 331 S CA 0.390 58.631 58.200 0.070 0.000 2.810 331 S CB -1.775 61.460 63.200 0.058 0.000 0.331 331 S HN 0.304 nan 8.310 nan 0.000 1.788 332 P HA 0.165 nan 4.420 nan 0.000 0.220 332 P C 0.284 177.389 177.300 -0.326 0.000 1.000 332 P CA 1.009 63.966 63.100 -0.239 0.000 1.063 332 P CB -1.363 30.294 31.700 -0.071 0.000 1.023 333 c N 1.651 120.025 118.600 -0.377 0.000 3.236 333 c HA 0.612 5.182 4.570 0.000 0.000 0.312 333 c C -0.416 173.522 174.090 -0.253 0.000 1.374 333 c CA -1.401 54.781 56.329 -0.245 0.000 1.455 333 c CB 1.758 44.175 42.510 -0.154 0.000 1.834 333 c HN 0.240 nan 8.230 nan 0.000 0.460 334 K N 0.814 121.153 120.400 -0.101 0.000 2.118 334 K HA 0.641 4.961 4.320 0.000 0.000 0.267 334 K C -0.758 175.826 176.600 -0.026 0.000 0.991 334 K CA -0.178 56.076 56.287 -0.056 0.000 0.916 334 K CB 1.112 33.623 32.500 0.019 0.000 1.041 334 K HN 0.582 nan 8.250 nan 0.000 0.455 335 I N 4.083 124.631 120.570 -0.036 0.000 2.325 335 I HA 0.183 4.353 4.170 0.000 0.000 0.291 335 I C -2.142 173.954 176.117 -0.035 0.000 1.019 335 I CA -2.413 58.848 61.300 -0.064 0.000 1.302 335 I CB 1.040 38.918 38.000 -0.202 0.000 1.401 335 I HN 0.237 nan 8.210 nan 0.000 0.485 336 P HA 0.177 nan 4.420 nan 0.000 0.271 336 P C -1.038 176.292 177.300 0.050 0.000 1.226 336 P CA 0.151 63.270 63.100 0.031 0.000 0.765 336 P CB 0.221 31.949 31.700 0.046 0.000 0.835 337 F N 2.597 122.493 119.950 -0.090 0.000 2.787 337 F HA 0.316 4.843 4.527 0.000 0.000 0.340 337 F C -0.829 174.938 175.800 -0.054 0.000 1.232 337 F CA -0.365 57.576 58.000 -0.098 0.000 1.051 337 F CB 1.522 40.445 39.000 -0.128 0.000 1.330 337 F HN 0.238 nan 8.300 nan 0.000 0.522 338 E N 6.353 126.480 120.200 -0.122 0.000 2.340 338 E HA 0.468 4.818 4.350 0.000 0.000 0.273 338 E C -1.096 175.437 176.600 -0.111 0.000 0.891 338 E CA -0.958 55.440 56.400 -0.003 0.000 0.757 338 E CB 3.222 32.930 29.700 0.013 0.000 1.231 338 E HN 0.490 nan 8.360 nan 0.000 0.439 339 I N 3.596 124.176 120.570 0.016 0.000 2.377 339 I HA 0.160 4.330 4.170 0.000 0.000 0.282 339 I C 0.224 176.383 176.117 0.069 0.000 1.091 339 I CA -0.308 61.005 61.300 0.023 0.000 1.207 339 I CB 0.037 38.074 38.000 0.062 0.000 1.429 339 I HN 0.367 nan 8.210 nan 0.000 0.491 340 M N 2.966 122.610 119.600 0.074 0.000 1.801 340 M HA 0.185 4.665 4.480 0.000 0.000 0.211 340 M C 0.143 176.529 176.300 0.143 0.000 1.304 340 M CA -0.052 55.300 55.300 0.088 0.000 0.912 340 M CB 0.063 32.691 32.600 0.046 0.000 1.257 340 M HN 0.369 nan 8.290 nan 0.000 0.458 341 D N -0.867 119.587 120.400 0.091 0.000 2.487 341 D HA 0.377 5.017 4.640 0.000 0.000 0.262 341 D C 0.922 177.197 176.300 -0.041 0.000 1.130 341 D CA -0.679 53.383 54.000 0.103 0.000 1.038 341 D CB 0.439 41.272 40.800 0.055 0.000 1.142 341 D HN 0.447 nan 8.370 nan 0.000 0.575 342 L N -0.912 120.295 121.223 -0.028 0.000 2.197 342 L HA -0.188 4.152 4.340 0.000 0.000 0.215 342 L C 1.437 177.986 176.870 -0.536 0.000 1.095 342 L CA 1.611 56.242 54.840 -0.348 0.000 0.764 342 L CB -0.581 41.485 42.059 0.011 0.000 0.897 342 L HN 0.501 nan 8.230 nan 0.000 0.436 343 E N -0.691 119.327 120.200 -0.303 0.000 2.499 343 E HA 0.030 4.380 4.350 0.000 0.000 0.199 343 E C 0.269 176.738 176.600 -0.219 0.000 1.016 343 E CA -0.213 56.037 56.400 -0.250 0.000 0.933 343 E CB 0.426 30.021 29.700 -0.175 0.000 1.050 343 E HN 0.173 nan 8.360 nan 0.000 0.462 344 K N 1.167 121.432 120.400 -0.226 0.000 3.069 344 K HA -0.279 4.041 4.320 0.000 0.000 0.267 344 K C 0.773 177.316 176.600 -0.094 0.000 1.082 344 K CA 0.365 56.572 56.287 -0.134 0.000 0.782 344 K CB -0.420 32.007 32.500 -0.121 0.000 1.230 344 K HN 0.054 nan 8.250 nan 0.000 0.488 345 R N -0.564 119.859 120.500 -0.127 0.000 2.009 345 R HA 0.161 4.501 4.340 0.000 0.000 0.206 345 R C 0.904 177.198 176.300 -0.010 0.000 1.356 345 R CA 0.944 56.957 56.100 -0.144 0.000 1.088 345 R CB -0.249 29.826 30.300 -0.375 0.000 0.959 345 R HN 0.456 nan 8.270 nan 0.000 0.469 346 H N -0.610 118.460 119.070 -0.001 0.000 2.437 346 H HA 0.353 4.909 4.556 0.000 0.000 0.338 346 H C -0.422 174.918 175.328 0.020 0.000 1.495 346 H CA -1.001 55.053 56.048 0.011 0.000 1.453 346 H CB 1.151 30.922 29.762 0.015 0.000 1.707 346 H HN -0.146 nan 8.280 nan 0.000 0.655 347 V N 1.383 121.399 119.914 0.169 0.000 2.495 347 V HA 0.083 4.203 4.120 0.000 0.000 0.298 347 V C 0.273 176.424 176.094 0.095 0.000 1.031 347 V CA -0.270 62.092 62.300 0.103 0.000 0.871 347 V CB 1.656 33.522 31.823 0.072 0.000 0.988 347 V HN 0.574 nan 8.190 nan 0.000 0.432 348 L N 3.299 124.577 121.223 0.093 0.000 2.878 348 L HA 0.528 4.868 4.340 0.000 0.000 0.253 348 L C 0.966 177.876 176.870 0.067 0.000 1.135 348 L CA 0.368 55.260 54.840 0.087 0.000 0.943 348 L CB 0.685 42.809 42.059 0.109 0.000 1.307 348 L HN 0.747 nan 8.230 nan 0.000 0.545 349 G N 0.729 109.567 108.800 0.063 0.000 2.658 349 G HA2 0.676 4.636 3.960 0.000 0.000 0.292 349 G HA3 0.676 4.636 3.960 0.000 0.000 0.292 349 G C -1.238 173.693 174.900 0.052 0.000 1.320 349 G CA -0.629 44.499 45.100 0.047 0.000 0.933 349 G HN 0.067 nan 8.290 nan 0.000 0.476 350 R N -0.099 120.418 120.500 0.029 0.000 2.740 350 R HA 0.660 5.000 4.340 0.000 0.000 0.282 350 R C -0.975 175.327 176.300 0.003 0.000 0.969 350 R CA -0.956 55.156 56.100 0.020 0.000 0.918 350 R CB 1.808 32.104 30.300 -0.006 0.000 1.175 350 R HN 0.341 nan 8.270 nan 0.000 0.464 351 L N 2.878 124.087 121.223 -0.023 0.000 2.380 351 L HA 0.125 4.465 4.340 0.000 0.000 0.273 351 L C 1.113 177.927 176.870 -0.094 0.000 1.138 351 L CA -0.422 54.349 54.840 -0.115 0.000 0.832 351 L CB 0.905 42.853 42.059 -0.185 0.000 1.124 351 L HN 0.715 nan 8.230 nan 0.000 0.454 352 I N 0.938 121.455 120.570 -0.088 0.000 2.628 352 I HA -0.040 4.130 4.170 0.000 0.000 0.255 352 I C 1.152 177.222 176.117 -0.077 0.000 1.119 352 I CA 0.944 62.218 61.300 -0.045 0.000 1.448 352 I CB -0.172 37.864 38.000 0.060 0.000 1.133 352 I HN 0.524 nan 8.210 nan 0.000 0.438 353 T N 4.601 119.140 114.554 -0.024 0.000 3.414 353 T HA 0.261 4.611 4.350 0.000 0.000 0.304 353 T C 0.425 175.060 174.700 -0.108 0.000 1.241 353 T CA -0.165 61.952 62.100 0.030 0.000 1.076 353 T CB -0.231 68.638 68.868 0.003 0.000 1.134 353 T HN 0.098 nan 8.240 nan 0.000 0.759 354 V N 1.921 121.775 119.914 -0.100 0.000 2.999 354 V HA 0.281 4.401 4.120 0.000 0.000 0.307 354 V C 0.715 176.773 176.094 -0.061 0.000 1.084 354 V CA -1.174 61.072 62.300 -0.090 0.000 1.155 354 V CB -0.237 31.543 31.823 -0.073 0.000 0.975 354 V HN 0.865 nan 8.190 nan 0.000 0.490 355 N N 1.580 120.250 118.700 -0.049 0.000 2.629 355 N HA -0.116 4.624 4.740 0.000 0.000 0.278 355 N C -2.750 172.742 175.510 -0.030 0.000 1.102 355 N CA 0.532 53.572 53.050 -0.017 0.000 0.759 355 N CB -0.875 37.629 38.487 0.030 0.000 0.911 355 N HN 0.804 nan 8.380 nan 0.000 0.553 356 P HA 0.367 nan 4.420 nan 0.000 0.281 356 P C -0.372 176.882 177.300 -0.077 0.000 1.252 356 P CA -0.315 62.724 63.100 -0.100 0.000 0.778 356 P CB 0.674 32.267 31.700 -0.179 0.000 0.895 357 I N -0.305 120.216 120.570 -0.081 0.000 2.656 357 I HA 0.516 4.686 4.170 0.000 0.000 0.292 357 I C -0.867 175.167 176.117 -0.139 0.000 1.144 357 I CA -1.378 59.843 61.300 -0.132 0.000 1.038 357 I CB 2.075 39.961 38.000 -0.189 0.000 1.244 357 I HN -0.080 nan 8.210 nan 0.000 0.420 358 V N 4.289 124.104 119.914 -0.165 0.000 2.881 358 V HA 0.324 4.444 4.120 0.000 0.000 0.303 358 V C 0.833 176.823 176.094 -0.173 0.000 1.070 358 V CA 0.147 62.372 62.300 -0.126 0.000 1.074 358 V CB 1.159 32.880 31.823 -0.170 0.000 1.012 358 V HN 1.020 nan 8.190 nan 0.000 0.482 359 T N 1.614 116.110 114.554 -0.097 0.000 3.046 359 T HA 0.250 4.600 4.350 0.000 0.000 0.270 359 T C 0.013 174.691 174.700 -0.036 0.000 0.920 359 T CA 0.044 62.088 62.100 -0.093 0.000 0.874 359 T CB 0.175 69.001 68.868 -0.071 0.000 1.214 359 T HN 0.770 nan 8.240 nan 0.000 0.536 360 E N 0.731 120.927 120.200 -0.006 0.000 2.406 360 E HA 0.236 4.586 4.350 0.000 0.000 0.297 360 E C -0.215 176.412 176.600 0.044 0.000 0.917 360 E CA -0.349 56.062 56.400 0.018 0.000 0.795 360 E CB 1.792 31.500 29.700 0.012 0.000 1.285 360 E HN -0.170 nan 8.360 nan 0.000 0.400 361 K N 1.228 121.661 120.400 0.055 0.000 2.227 361 K HA -0.220 4.100 4.320 0.000 0.000 0.208 361 K C 0.501 177.121 176.600 0.033 0.000 1.045 361 K CA 1.958 58.277 56.287 0.054 0.000 0.931 361 K CB 0.100 32.607 32.500 0.012 0.000 0.721 361 K HN 0.378 nan 8.250 nan 0.000 0.469 362 D N -0.953 119.463 120.400 0.026 0.000 2.462 362 D HA 0.066 4.706 4.640 0.000 0.000 0.221 362 D C -0.658 175.655 176.300 0.022 0.000 1.173 362 D CA 0.110 54.122 54.000 0.020 0.000 0.831 362 D CB 0.619 41.427 40.800 0.013 0.000 1.001 362 D HN 0.005 nan 8.370 nan 0.000 0.499 363 S N 1.727 117.441 115.700 0.025 0.000 2.520 363 S HA 0.452 4.922 4.470 0.000 0.000 0.324 363 S C -2.638 171.969 174.600 0.011 0.000 1.069 363 S CA -1.527 56.678 58.200 0.008 0.000 1.121 363 S CB 1.068 64.269 63.200 0.003 0.000 0.971 363 S HN -0.228 nan 8.310 nan 0.000 0.463 364 P HA 0.168 nan 4.420 nan 0.000 0.269 364 P C -1.166 176.125 177.300 -0.014 0.000 1.217 364 P CA -0.392 62.714 63.100 0.009 0.000 0.783 364 P CB 0.545 32.234 31.700 -0.018 0.000 0.898 365 V N 2.402 122.322 119.914 0.010 0.000 2.540 365 V HA 0.296 4.416 4.120 0.000 0.000 0.302 365 V C -0.027 176.038 176.094 -0.048 0.000 1.035 365 V CA -0.593 61.694 62.300 -0.022 0.000 0.873 365 V CB 1.662 33.483 31.823 -0.004 0.000 0.992 365 V HN 0.468 nan 8.190 nan 0.000 0.428 366 N N 4.245 122.894 118.700 -0.085 0.000 2.426 366 N HA 0.675 5.415 4.740 0.000 0.000 0.275 366 N C -1.147 174.279 175.510 -0.140 0.000 1.019 366 N CA -0.476 52.509 53.050 -0.108 0.000 0.941 366 N CB 1.481 39.888 38.487 -0.133 0.000 1.123 366 N HN 0.542 nan 8.380 nan 0.000 0.486 367 I N 1.105 121.584 120.570 -0.152 0.000 2.498 367 I HA 0.234 4.404 4.170 0.000 0.000 0.290 367 I C -0.405 175.582 176.117 -0.216 0.000 1.032 367 I CA -0.609 60.547 61.300 -0.240 0.000 1.073 367 I CB 2.098 39.871 38.000 -0.379 0.000 1.251 367 I HN 0.492 nan 8.210 nan 0.000 0.426 368 E N 5.691 125.773 120.200 -0.196 0.000 2.129 368 E HA 0.731 5.081 4.350 0.000 0.000 0.268 368 E C -1.283 175.230 176.600 -0.145 0.000 0.900 368 E CA -0.496 55.830 56.400 -0.124 0.000 0.755 368 E CB 1.593 31.276 29.700 -0.027 0.000 1.117 368 E HN 0.755 nan 8.360 nan 0.000 0.410 369 A N 4.040 126.780 122.820 -0.133 0.000 2.344 369 A HA 0.515 4.835 4.320 0.000 0.000 0.307 369 A C -0.776 176.759 177.584 -0.081 0.000 1.151 369 A CA -0.712 51.272 52.037 -0.089 0.000 0.842 369 A CB 1.425 20.469 19.000 0.074 0.000 1.350 369 A HN 0.727 nan 8.150 nan 0.000 0.459 370 E N 1.125 121.286 120.200 -0.066 0.000 2.331 370 E HA 0.378 4.728 4.350 0.000 0.000 0.243 370 E C -2.680 173.864 176.600 -0.092 0.000 0.925 370 E CA -1.955 54.380 56.400 -0.108 0.000 0.760 370 E CB 1.471 31.101 29.700 -0.117 0.000 1.254 370 E HN 0.494 nan 8.360 nan 0.000 0.419 371 P HA 0.291 nan 4.420 nan 0.000 0.276 371 P C -2.571 174.677 177.300 -0.086 0.000 1.261 371 P CA -1.469 61.595 63.100 -0.061 0.000 0.800 371 P CB 0.925 32.591 31.700 -0.055 0.000 1.066 372 P HA 0.195 nan 4.420 nan 0.000 0.286 372 P C -0.321 176.930 177.300 -0.083 0.000 1.293 372 P CA -0.205 62.898 63.100 0.004 0.000 0.770 372 P CB 0.438 32.192 31.700 0.090 0.000 1.206 373 F N -0.946 118.975 119.950 -0.048 0.000 2.382 373 F HA 0.454 4.981 4.527 0.000 0.000 0.331 373 F C 1.745 177.444 175.800 -0.168 0.000 1.121 373 F CA 1.573 59.495 58.000 -0.131 0.000 1.183 373 F CB 0.156 39.089 39.000 -0.111 0.000 1.207 373 F HN 0.728 nan 8.300 nan 0.000 0.555 374 G N 2.126 110.768 108.800 -0.264 0.000 2.593 374 G HA2 -0.191 3.769 3.960 0.000 0.000 0.237 374 G HA3 -0.191 3.769 3.960 0.000 0.000 0.237 374 G C -1.084 173.795 174.900 -0.034 0.000 1.312 374 G CA -0.603 44.359 45.100 -0.230 0.000 0.896 374 G HN 0.610 nan 8.290 nan 0.000 0.574 375 D N 0.639 121.177 120.400 0.229 0.000 2.358 375 D HA 0.569 5.209 4.640 0.000 0.000 0.244 375 D C 0.816 177.230 176.300 0.190 0.000 1.163 375 D CA 1.119 55.249 54.000 0.217 0.000 0.945 375 D CB 1.407 42.364 40.800 0.262 0.000 1.152 375 D HN 1.463 nan 8.370 nan 0.000 0.451 376 S N -0.637 115.139 115.700 0.126 0.000 2.656 376 S HA 0.414 4.884 4.470 0.000 0.000 0.265 376 S C -2.030 172.557 174.600 -0.021 0.000 1.110 376 S CA -1.002 57.339 58.200 0.234 0.000 0.821 376 S CB 0.541 63.844 63.200 0.171 0.000 1.099 376 S HN 0.366 nan 8.310 nan 0.000 0.471 377 Y N 0.728 121.067 120.300 0.064 0.000 2.331 377 Y HA 0.505 5.055 4.550 0.000 0.000 0.326 377 Y C -0.268 175.602 175.900 -0.050 0.000 1.020 377 Y CA -1.367 56.751 58.100 0.030 0.000 1.136 377 Y CB 1.337 39.804 38.460 0.011 0.000 1.157 377 Y HN 0.624 nan 8.280 nan 0.000 0.444 378 I N 5.684 126.228 120.570 -0.043 0.000 2.372 378 I HA 0.080 4.250 4.170 0.000 0.000 0.298 378 I C -0.222 175.740 176.117 -0.259 0.000 1.137 378 I CA -0.279 60.880 61.300 -0.235 0.000 1.314 378 I CB -0.652 37.190 38.000 -0.262 0.000 1.444 378 I HN 0.387 nan 8.210 nan 0.000 0.541 379 I N 7.722 128.124 120.570 -0.280 0.000 2.301 379 I HA 0.376 4.546 4.170 0.000 0.000 0.292 379 I C 0.362 176.271 176.117 -0.347 0.000 1.046 379 I CA -0.289 60.887 61.300 -0.206 0.000 1.282 379 I CB 0.589 38.529 38.000 -0.100 0.000 1.409 379 I HN 0.308 nan 8.210 nan 0.000 0.484 380 I N 4.552 124.958 120.570 -0.274 0.000 2.509 380 I HA 0.712 4.882 4.170 0.000 0.000 0.293 380 I C 0.702 176.751 176.117 -0.113 0.000 1.020 380 I CA -0.323 60.807 61.300 -0.284 0.000 1.088 380 I CB 1.984 39.801 38.000 -0.305 0.000 1.267 380 I HN 0.797 nan 8.210 nan 0.000 0.430 381 G N 4.282 113.022 108.800 -0.099 0.000 2.660 381 G HA2 -0.032 3.928 3.960 0.000 0.000 0.215 381 G HA3 -0.032 3.928 3.960 0.000 0.000 0.215 381 G C -0.923 174.069 174.900 0.153 0.000 1.345 381 G CA -0.422 44.803 45.100 0.208 0.000 0.877 381 G HN 0.959 nan 8.290 nan 0.000 0.549 382 V N -3.007 117.023 119.914 0.193 0.000 2.823 382 V HA 0.842 4.962 4.120 0.000 0.000 0.312 382 V C 1.325 177.475 176.094 0.094 0.000 1.072 382 V CA 0.601 62.973 62.300 0.120 0.000 0.937 382 V CB 1.416 33.310 31.823 0.118 0.000 1.013 382 V HN 1.598 nan 8.190 nan 0.000 0.430 383 E N 2.268 122.505 120.200 0.063 0.000 2.914 383 E HA -0.245 4.105 4.350 0.000 0.000 0.218 383 E C -1.527 175.101 176.600 0.047 0.000 0.897 383 E CA 3.055 59.482 56.400 0.046 0.000 1.465 383 E CB -1.943 27.780 29.700 0.037 0.000 1.468 383 E HN 0.777 nan 8.360 nan 0.000 0.462 384 P HA 0.109 nan 4.420 nan 0.000 0.245 384 P C -0.176 177.151 177.300 0.045 0.000 1.347 384 P CA 1.659 64.781 63.100 0.037 0.000 1.314 384 P CB -0.448 31.269 31.700 0.028 0.000 1.679 385 G N 1.843 110.671 108.800 0.045 0.000 2.134 385 G HA2 -0.250 3.710 3.960 0.000 0.000 0.209 385 G HA3 -0.250 3.710 3.960 0.000 0.000 0.209 385 G C 0.185 175.134 174.900 0.081 0.000 0.993 385 G CA -0.554 44.578 45.100 0.054 0.000 0.669 385 G HN 0.539 nan 8.290 nan 0.000 0.519 386 Q N 0.665 120.511 119.800 0.077 0.000 2.239 386 Q HA 0.323 4.663 4.340 0.000 0.000 0.286 386 Q C 0.862 176.896 176.000 0.057 0.000 1.102 386 Q CA -0.161 55.689 55.803 0.079 0.000 0.936 386 Q CB 0.083 28.854 28.738 0.053 0.000 1.127 386 Q HN 0.522 nan 8.270 nan 0.000 0.380 387 L N 4.695 125.954 121.223 0.059 0.000 2.455 387 L HA 0.090 4.430 4.340 0.000 0.000 0.272 387 L C 0.445 177.318 176.870 0.005 0.000 1.174 387 L CA 0.511 55.371 54.840 0.034 0.000 0.869 387 L CB 0.089 42.165 42.059 0.028 0.000 1.130 387 L HN 0.586 nan 8.230 nan 0.000 0.474 388 K N 5.414 125.833 120.400 0.031 0.000 2.679 388 K HA 0.412 4.732 4.320 0.000 0.000 0.188 388 K C -1.054 175.594 176.600 0.080 0.000 1.055 388 K CA -0.482 55.841 56.287 0.060 0.000 1.006 388 K CB 0.369 32.920 32.500 0.086 0.000 1.317 388 K HN 0.510 nan 8.250 nan 0.000 0.584 389 L N 3.330 124.571 121.223 0.030 0.000 2.290 389 L HA 0.336 4.676 4.340 0.000 0.000 0.284 389 L C 0.121 176.983 176.870 -0.014 0.000 1.078 389 L CA -0.917 53.938 54.840 0.024 0.000 0.815 389 L CB 0.447 42.513 42.059 0.012 0.000 1.162 389 L HN 0.554 nan 8.230 nan 0.000 0.435 390 N N 1.826 120.482 118.700 -0.073 0.000 2.495 390 N HA 0.498 5.238 4.740 0.000 0.000 0.280 390 N C -1.105 174.355 175.510 -0.083 0.000 1.168 390 N CA -0.799 52.032 53.050 -0.366 0.000 0.978 390 N CB 1.383 39.566 38.487 -0.507 0.000 1.191 390 N HN 0.703 nan 8.380 nan 0.000 0.497 391 W N 1.306 122.392 121.300 -0.358 0.000 3.137 391 W HA 0.551 5.211 4.660 0.000 0.000 0.324 391 W C -2.383 174.125 176.519 -0.017 0.000 1.253 391 W CA -1.006 56.255 57.345 -0.141 0.000 1.183 391 W CB 1.376 30.765 29.460 -0.119 0.000 1.424 391 W HN 0.468 nan 8.180 nan 0.000 0.566 392 F N 4.989 124.232 119.950 -1.177 0.000 2.536 392 F HA 0.444 4.971 4.527 0.000 0.000 0.322 392 F C -0.679 174.698 175.800 -0.706 0.000 1.144 392 F CA -0.726 56.867 58.000 -0.680 0.000 0.924 392 F CB 1.328 40.032 39.000 -0.493 0.000 1.181 392 F HN 0.262 nan 8.300 nan 0.000 0.438 393 K N 5.707 125.679 120.400 -0.713 0.000 2.123 393 K HA 0.396 4.716 4.320 0.000 0.000 0.259 393 K C -0.103 176.178 176.600 -0.532 0.000 0.960 393 K CA -0.503 55.553 56.287 -0.385 0.000 0.872 393 K CB 1.076 33.453 32.500 -0.205 0.000 1.079 393 K HN 0.741 nan 8.250 nan 0.000 0.440 394 K N 0.000 120.254 120.400 -0.244 0.000 2.780 394 K HA 0.000 4.320 4.320 0.000 0.000 0.191 394 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 394 K CB 0.000 32.608 32.500 0.179 0.000 1.064 394 K HN 0.000 nan 8.250 nan 0.000 0.543