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 1ok8_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 ITPHXXXXXX DATA SEQUENCE XXXXXXXXGK 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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 R N -0.391 120.126 120.500 0.029 0.000 2.646 2 R HA 0.331 4.671 4.340 -0.000 0.000 0.226 2 R C -0.452 175.866 176.300 0.030 0.000 0.928 2 R CA 0.414 56.527 56.100 0.021 0.000 1.010 2 R CB 0.436 30.742 30.300 0.011 0.000 1.516 2 R HN 0.697 nan 8.270 nan 0.000 0.621 3 c N 1.975 120.606 118.600 0.052 0.000 2.401 3 c HA 0.587 5.157 4.570 -0.000 0.000 0.365 3 c C 0.421 174.564 174.090 0.090 0.000 1.250 3 c CA -0.587 55.786 56.329 0.073 0.000 2.131 3 c CB 0.230 42.801 42.510 0.102 0.000 2.445 3 c HN 0.238 nan 8.230 nan 0.000 0.550 4 I N 3.864 124.484 120.570 0.082 0.000 2.331 4 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 4 I C 1.016 177.238 176.117 0.176 0.000 0.998 4 I CA 0.169 61.530 61.300 0.102 0.000 1.267 4 I CB 0.924 38.935 38.000 0.018 0.000 1.386 4 I HN 0.783 nan 8.210 nan 0.000 0.476 5 G N 6.457 115.433 108.800 0.294 0.000 2.444 5 G HA2 0.517 4.477 3.960 -0.000 0.000 0.268 5 G HA3 0.517 4.477 3.960 -0.000 0.000 0.268 5 G C -0.003 175.019 174.900 0.204 0.000 1.203 5 G CA -0.658 44.573 45.100 0.218 0.000 0.835 5 G HN 0.718 nan 8.290 nan 0.000 0.543 6 I N -0.409 120.243 120.570 0.137 0.000 2.823 6 I HA 0.490 4.660 4.170 -0.000 0.000 0.290 6 I C 0.637 176.837 176.117 0.139 0.000 1.091 6 I CA -0.646 60.731 61.300 0.128 0.000 1.365 6 I CB 1.225 39.291 38.000 0.111 0.000 1.427 6 I HN 0.406 nan 8.210 nan 0.000 0.583 7 S N 2.376 118.154 115.700 0.131 0.000 2.601 7 S HA 0.087 4.557 4.470 -0.000 0.000 0.271 7 S C 1.304 175.986 174.600 0.137 0.000 1.305 7 S CA -0.323 57.941 58.200 0.107 0.000 1.022 7 S CB 0.794 64.040 63.200 0.077 0.000 0.940 7 S HN 0.955 nan 8.310 nan 0.000 0.525 8 N N 4.100 122.857 118.700 0.095 0.000 2.192 8 N HA -0.255 4.485 4.740 -0.000 0.000 0.188 8 N C 1.491 176.916 175.510 -0.142 0.000 1.013 8 N CA 1.680 54.762 53.050 0.054 0.000 0.863 8 N CB -0.505 37.977 38.487 -0.009 0.000 0.990 8 N HN 0.850 nan 8.380 nan 0.000 0.430 9 R N -0.247 120.209 120.500 -0.073 0.000 2.307 9 R HA 0.067 4.407 4.340 -0.000 0.000 0.199 9 R C 0.016 176.285 176.300 -0.052 0.000 1.000 9 R CA 0.836 56.875 56.100 -0.101 0.000 1.023 9 R CB -0.045 30.224 30.300 -0.052 0.000 0.908 9 R HN 0.017 nan 8.270 nan 0.000 0.473 10 D N 0.808 121.231 120.400 0.039 0.000 2.336 10 D HA 0.068 4.707 4.640 -0.000 0.000 0.229 10 D C -0.227 176.200 176.300 0.212 0.000 1.061 10 D CA 0.470 54.535 54.000 0.107 0.000 0.875 10 D CB 0.080 40.954 40.800 0.124 0.000 0.904 10 D HN 0.350 nan 8.370 nan 0.000 0.525 11 F N -1.862 118.108 119.950 0.033 0.000 2.668 11 F HA 0.612 5.139 4.527 -0.000 0.000 0.309 11 F C -1.681 174.145 175.800 0.044 0.000 1.117 11 F CA -1.266 56.766 58.000 0.053 0.000 0.951 11 F CB 1.211 40.240 39.000 0.050 0.000 1.323 11 F HN -0.360 nan 8.300 nan 0.000 0.451 12 V N 1.900 121.930 119.914 0.194 0.000 2.623 12 V HA 0.347 4.467 4.120 -0.000 0.000 0.304 12 V C -1.007 175.167 176.094 0.133 0.000 1.054 12 V CA -0.644 61.663 62.300 0.011 0.000 0.882 12 V CB 1.647 33.449 31.823 -0.035 0.000 1.002 12 V HN 0.898 nan 8.190 nan 0.000 0.424 13 E N 3.319 123.587 120.200 0.113 0.000 2.115 13 E HA 0.542 4.892 4.350 -0.000 0.000 0.282 13 E C 0.324 176.909 176.600 -0.025 0.000 0.987 13 E CA -0.359 56.106 56.400 0.107 0.000 0.797 13 E CB 1.522 31.332 29.700 0.183 0.000 1.086 13 E HN 0.857 nan 8.360 nan 0.000 0.397 14 G N 2.302 111.047 108.800 -0.091 0.000 2.569 14 G HA2 0.088 4.048 3.960 -0.000 0.000 0.249 14 G HA3 0.088 4.048 3.960 -0.000 0.000 0.249 14 G C 1.016 175.870 174.900 -0.076 0.000 1.216 14 G CA -0.571 44.449 45.100 -0.133 0.000 0.845 14 G HN 0.484 nan 8.290 nan 0.000 0.568 15 V N 0.948 120.817 119.914 -0.075 0.000 2.343 15 V HA -0.036 4.084 4.120 -0.000 0.000 0.247 15 V C 1.669 177.736 176.094 -0.044 0.000 1.051 15 V CA 2.199 64.470 62.300 -0.050 0.000 1.036 15 V CB -0.538 31.256 31.823 -0.048 0.000 0.654 15 V HN 0.896 nan 8.190 nan 0.000 0.451 16 S N -2.296 113.369 115.700 -0.058 0.000 2.627 16 S HA 0.774 5.244 4.470 -0.000 0.000 0.283 16 S C -0.061 174.500 174.600 -0.065 0.000 1.127 16 S CA 0.100 58.272 58.200 -0.047 0.000 0.863 16 S CB 2.351 65.529 63.200 -0.037 0.000 1.121 16 S HN 1.229 nan 8.310 nan 0.000 0.479 17 G N 0.712 109.487 108.800 -0.041 0.000 2.578 17 G HA2 0.323 4.283 3.960 -0.000 0.000 0.232 17 G HA3 0.323 4.283 3.960 -0.000 0.000 0.232 17 G C 0.147 175.036 174.900 -0.017 0.000 1.176 17 G CA 0.086 45.163 45.100 -0.038 0.000 0.968 17 G HN 1.871 nan 8.290 nan 0.000 0.583 18 G N -1.268 107.512 108.800 -0.033 0.000 3.217 18 G HA2 0.698 4.658 3.960 -0.000 0.000 0.213 18 G HA3 0.698 4.658 3.960 -0.000 0.000 0.213 18 G C -0.693 174.205 174.900 -0.003 0.000 1.294 18 G CA 0.848 45.971 45.100 0.038 0.000 0.987 18 G HN 1.461 nan 8.290 nan 0.000 0.584 19 S N -0.428 115.349 115.700 0.129 0.000 2.502 19 S HA 0.534 5.004 4.470 -0.000 0.000 0.304 19 S C -1.609 173.225 174.600 0.389 0.000 1.097 19 S CA -0.380 57.923 58.200 0.172 0.000 1.045 19 S CB 0.950 64.247 63.200 0.162 0.000 1.019 19 S HN 0.364 nan 8.310 nan 0.000 0.481 20 W N 2.461 123.819 121.300 0.098 0.000 2.520 20 W HA 0.681 5.341 4.660 0.000 0.000 0.323 20 W C -0.758 175.817 176.519 0.093 0.000 1.062 20 W CA -1.102 56.281 57.345 0.062 0.000 1.215 20 W CB 0.945 30.427 29.460 0.038 0.000 1.340 20 W HN 0.245 nan 8.180 nan 0.000 0.516 21 V N 3.187 123.234 119.914 0.223 0.000 2.789 21 V HA 0.373 4.493 4.120 -0.000 0.000 0.311 21 V C -0.692 175.408 176.094 0.011 0.000 1.073 21 V CA -0.937 61.442 62.300 0.131 0.000 0.921 21 V CB 2.362 34.203 31.823 0.030 0.000 1.009 21 V HN 0.275 nan 8.190 nan 0.000 0.426 22 D N 3.898 124.309 120.400 0.019 0.000 2.256 22 D HA 0.737 5.377 4.640 -0.000 0.000 0.246 22 D C -0.528 175.730 176.300 -0.071 0.000 1.042 22 D CA 0.018 53.992 54.000 -0.042 0.000 0.841 22 D CB 2.279 43.072 40.800 -0.011 0.000 1.223 22 D HN 0.650 nan 8.370 nan 0.000 0.470 23 I N -1.795 118.700 120.570 -0.124 0.000 2.802 23 I HA 0.600 4.770 4.170 -0.000 0.000 0.298 23 I C -1.170 174.889 176.117 -0.096 0.000 1.176 23 I CA -1.103 60.122 61.300 -0.125 0.000 1.025 23 I CB 2.194 40.050 38.000 -0.240 0.000 1.243 23 I HN -0.079 nan 8.210 nan 0.000 0.424 24 V N 5.627 125.513 119.914 -0.048 0.000 2.417 24 V HA 0.469 4.589 4.120 -0.000 0.000 0.291 24 V C -0.172 175.914 176.094 -0.014 0.000 1.024 24 V CA -0.438 61.861 62.300 -0.001 0.000 0.861 24 V CB 1.682 33.536 31.823 0.052 0.000 0.985 24 V HN 0.514 nan 8.190 nan 0.000 0.436 25 L N 6.205 127.407 121.223 -0.036 0.000 2.318 25 L HA 0.567 4.907 4.340 -0.000 0.000 0.277 25 L C 0.147 176.843 176.870 -0.291 0.000 1.008 25 L CA -0.334 54.438 54.840 -0.115 0.000 0.846 25 L CB 1.151 43.151 42.059 -0.099 0.000 1.220 25 L HN 0.736 nan 8.230 nan 0.000 0.423 26 E N 2.077 122.045 120.200 -0.386 0.000 2.221 26 E HA 0.391 4.741 4.350 -0.000 0.000 0.268 26 E C -0.720 175.695 176.600 -0.308 0.000 0.933 26 E CA -1.042 54.985 56.400 -0.621 0.000 0.809 26 E CB 1.500 30.728 29.700 -0.786 0.000 1.190 26 E HN 0.386 nan 8.360 nan 0.000 0.406 27 H N 0.542 119.514 119.070 -0.162 0.000 3.034 27 H HA 0.054 4.610 4.556 0.000 0.000 0.324 27 H C 1.300 176.596 175.328 -0.054 0.000 1.015 27 H CA 2.088 58.100 56.048 -0.060 0.000 1.429 27 H CB 1.112 30.866 29.762 -0.013 0.000 1.429 27 H HN 0.998 nan 8.280 nan 0.000 0.585 28 G N 2.919 111.776 108.800 0.095 0.000 2.217 28 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.246 28 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.246 28 G C 0.385 175.293 174.900 0.012 0.000 0.990 28 G CA 0.300 45.427 45.100 0.045 0.000 0.627 28 G HN 0.630 nan 8.290 nan 0.000 0.522 29 S N -1.032 114.661 115.700 -0.012 0.000 2.681 29 S HA 0.704 5.174 4.470 -0.000 0.000 0.299 29 S C -0.434 174.164 174.600 -0.002 0.000 1.113 29 S CA 0.125 58.314 58.200 -0.018 0.000 1.013 29 S CB 2.293 65.467 63.200 -0.043 0.000 1.076 29 S HN 1.096 nan 8.310 nan 0.000 0.534 30 c N 2.674 121.283 118.600 0.015 0.000 2.446 30 c HA 0.749 5.319 4.570 -0.000 0.000 0.329 30 c C -1.063 173.068 174.090 0.069 0.000 1.166 30 c CA -0.273 56.082 56.329 0.044 0.000 1.341 30 c CB -0.418 42.117 42.510 0.041 0.000 1.970 30 c HN 0.612 nan 8.230 nan 0.000 0.452 31 V N 5.376 125.358 119.914 0.113 0.000 2.459 31 V HA 0.697 4.817 4.120 -0.000 0.000 0.295 31 V C 0.377 176.605 176.094 0.222 0.000 1.029 31 V CA -0.089 62.295 62.300 0.140 0.000 0.874 31 V CB 1.863 33.748 31.823 0.103 0.000 0.985 31 V HN 0.927 nan 8.190 nan 0.000 0.438 32 T N 2.862 117.523 114.554 0.179 0.000 2.887 32 T HA 0.726 5.075 4.350 -0.000 0.000 0.288 32 T C -0.614 174.172 174.700 0.143 0.000 1.021 32 T CA -0.211 61.992 62.100 0.171 0.000 1.000 32 T CB 1.800 70.744 68.868 0.128 0.000 1.034 32 T HN 0.952 nan 8.240 nan 0.000 0.467 33 T N 3.568 118.198 114.554 0.127 0.000 2.900 33 T HA 0.685 5.035 4.350 -0.000 0.000 0.303 33 T C -1.505 173.224 174.700 0.048 0.000 1.142 33 T CA -0.782 61.362 62.100 0.073 0.000 1.007 33 T CB 1.636 70.548 68.868 0.075 0.000 1.156 33 T HN 0.694 nan 8.240 nan 0.000 0.490 34 M N 3.143 122.759 119.600 0.027 0.000 2.371 34 M HA 0.670 5.150 4.480 -0.000 0.000 0.287 34 M C -1.228 175.088 176.300 0.027 0.000 1.149 34 M CA -0.669 54.669 55.300 0.062 0.000 0.929 34 M CB 1.800 34.414 32.600 0.024 0.000 1.683 34 M HN 0.928 nan 8.290 nan 0.000 0.470 35 A N 3.734 126.597 122.820 0.072 0.000 2.256 35 A HA 0.535 4.855 4.320 -0.000 0.000 0.318 35 A C -0.592 176.939 177.584 -0.088 0.000 1.103 35 A CA -0.641 51.364 52.037 -0.052 0.000 0.860 35 A CB 0.819 19.736 19.000 -0.138 0.000 1.182 35 A HN 0.839 nan 8.150 nan 0.000 0.501 36 K N 0.561 120.906 120.400 -0.092 0.000 2.383 36 K HA 0.079 4.399 4.320 -0.000 0.000 0.286 36 K C -0.227 176.315 176.600 -0.097 0.000 1.051 36 K CA 0.715 56.959 56.287 -0.072 0.000 0.974 36 K CB -0.373 32.097 32.500 -0.049 0.000 0.968 36 K HN 0.775 nan 8.250 nan 0.000 0.475 37 N N 1.601 120.256 118.700 -0.076 0.000 2.800 37 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 37 N C -1.100 174.339 175.510 -0.118 0.000 1.078 37 N CA 0.814 53.816 53.050 -0.079 0.000 0.804 37 N CB -0.353 38.091 38.487 -0.071 0.000 1.135 37 N HN 0.498 nan 8.380 nan 0.000 0.565 38 K N 0.045 120.351 120.400 -0.158 0.000 2.295 38 K HA 0.557 4.877 4.320 -0.000 0.000 0.239 38 K C -2.498 174.054 176.600 -0.081 0.000 0.991 38 K CA -2.012 54.131 56.287 -0.239 0.000 0.845 38 K CB 0.647 32.757 32.500 -0.650 0.000 1.197 38 K HN -0.219 nan 8.250 nan 0.000 0.441 39 P HA 0.092 nan 4.420 nan 0.000 0.269 39 P C -0.489 176.869 177.300 0.096 0.000 1.209 39 P CA 0.079 63.216 63.100 0.062 0.000 0.776 39 P CB 0.333 32.087 31.700 0.089 0.000 0.876 40 T N 2.950 117.443 114.554 -0.101 0.000 2.907 40 T HA 0.338 4.688 4.350 -0.000 0.000 0.298 40 T C 0.128 174.589 174.700 -0.398 0.000 1.017 40 T CA -0.005 61.969 62.100 -0.210 0.000 1.118 40 T CB -0.069 68.625 68.868 -0.290 0.000 0.948 40 T HN 0.162 nan 8.240 nan 0.000 0.531 41 L N 2.919 123.970 121.223 -0.286 0.000 2.346 41 L HA 0.561 4.901 4.340 -0.000 0.000 0.276 41 L C -0.514 176.168 176.870 -0.313 0.000 1.006 41 L CA -1.074 53.530 54.840 -0.394 0.000 0.817 41 L CB 1.861 43.640 42.059 -0.466 0.000 1.272 41 L HN 0.492 nan 8.230 nan 0.000 0.421 42 D N 1.681 121.849 120.400 -0.387 0.000 2.350 42 D HA 0.613 5.253 4.640 -0.000 0.000 0.245 42 D C -1.130 174.884 176.300 -0.476 0.000 1.036 42 D CA 0.032 53.916 54.000 -0.194 0.000 0.848 42 D CB 2.143 42.944 40.800 0.002 0.000 1.307 42 D HN 0.064 nan 8.370 nan 0.000 0.469 43 F N 0.669 120.605 119.950 -0.023 0.000 2.547 43 F HA 0.385 4.912 4.527 -0.000 0.000 0.316 43 F C 0.222 176.003 175.800 -0.031 0.000 1.121 43 F CA -0.743 57.235 58.000 -0.038 0.000 0.911 43 F CB 2.178 41.146 39.000 -0.053 0.000 1.179 43 F HN 0.110 nan 8.300 nan 0.000 0.443 44 E N 3.231 123.500 120.200 0.116 0.000 2.311 44 E HA 0.395 4.745 4.350 -0.000 0.000 0.281 44 E C -2.019 174.596 176.600 0.025 0.000 0.905 44 E CA -0.997 55.434 56.400 0.051 0.000 0.778 44 E CB 2.028 31.746 29.700 0.030 0.000 1.240 44 E HN 0.615 nan 8.360 nan 0.000 0.410 45 L N 6.404 127.606 121.223 -0.035 0.000 2.315 45 L HA 0.223 4.563 4.340 -0.000 0.000 0.283 45 L C 0.046 176.902 176.870 -0.024 0.000 1.089 45 L CA 0.117 54.913 54.840 -0.073 0.000 0.833 45 L CB 0.583 42.495 42.059 -0.244 0.000 1.170 45 L HN 0.736 nan 8.230 nan 0.000 0.442 46 I N 3.931 124.548 120.570 0.077 0.000 2.703 46 I HA 0.102 4.272 4.170 -0.000 0.000 0.259 46 I C 0.694 176.964 176.117 0.255 0.000 1.151 46 I CA 0.763 62.148 61.300 0.141 0.000 1.470 46 I CB -1.140 36.912 38.000 0.087 0.000 1.112 46 I HN 0.802 nan 8.210 nan 0.000 0.437 47 K N -0.534 120.051 120.400 0.308 0.000 2.660 47 K HA 0.426 4.746 4.320 -0.000 0.000 0.285 47 K C -1.277 175.480 176.600 0.262 0.000 0.997 47 K CA -0.677 55.809 56.287 0.331 0.000 0.861 47 K CB 1.231 33.802 32.500 0.118 0.000 1.469 47 K HN -0.237 nan 8.250 nan 0.000 0.395 48 T N 1.061 115.730 114.554 0.192 0.000 2.840 48 T HA 0.396 4.746 4.350 -0.000 0.000 0.287 48 T C -1.536 173.192 174.700 0.047 0.000 0.991 48 T CA -0.602 61.490 62.100 -0.015 0.000 0.964 48 T CB 1.278 70.181 68.868 0.059 0.000 0.954 48 T HN 0.634 nan 8.240 nan 0.000 0.438 49 E N 1.809 121.991 120.200 -0.030 0.000 2.356 49 E HA 0.708 5.058 4.350 -0.000 0.000 0.275 49 E C -1.596 175.026 176.600 0.038 0.000 0.904 49 E CA -1.046 55.405 56.400 0.086 0.000 0.757 49 E CB 1.761 31.476 29.700 0.024 0.000 1.232 49 E HN 0.671 nan 8.360 nan 0.000 0.442 50 A N 3.793 126.706 122.820 0.155 0.000 2.287 50 A HA 0.497 4.817 4.320 -0.000 0.000 0.317 50 A C -0.859 176.730 177.584 0.009 0.000 1.220 50 A CA -0.667 51.382 52.037 0.020 0.000 0.835 50 A CB 0.682 19.721 19.000 0.065 0.000 1.180 50 A HN 0.508 nan 8.150 nan 0.000 0.500 51 K N 1.848 122.228 120.400 -0.034 0.000 2.206 51 K HA 0.400 4.720 4.320 -0.000 0.000 0.264 51 K C -0.522 176.059 176.600 -0.032 0.000 0.967 51 K CA -0.562 55.710 56.287 -0.025 0.000 0.844 51 K CB 1.251 33.738 32.500 -0.022 0.000 1.099 51 K HN 0.790 nan 8.250 nan 0.000 0.441 52 Q N 0.434 120.220 119.800 -0.022 0.000 2.443 52 Q HA -0.162 4.178 4.340 -0.000 0.000 0.337 52 Q C -2.379 173.603 176.000 -0.030 0.000 1.401 52 Q CA -0.255 55.536 55.803 -0.020 0.000 0.943 52 Q CB -1.555 27.174 28.738 -0.016 0.000 1.177 52 Q HN 0.382 nan 8.270 nan 0.000 0.394 53 P HA 0.144 nan 4.420 nan 0.000 0.268 53 P C -0.435 176.848 177.300 -0.028 0.000 1.204 53 P CA 0.172 63.241 63.100 -0.052 0.000 0.768 53 P CB 0.822 32.488 31.700 -0.057 0.000 0.842 54 A N 3.087 125.890 122.820 -0.028 0.000 2.366 54 A HA 0.385 4.705 4.320 -0.000 0.000 0.249 54 A C 0.251 177.836 177.584 0.002 0.000 1.084 54 A CA 0.006 52.038 52.037 -0.009 0.000 0.794 54 A CB -0.302 18.694 19.000 -0.008 0.000 1.034 54 A HN 0.504 nan 8.150 nan 0.000 0.491 55 T N 2.318 116.883 114.554 0.019 0.000 2.832 55 T HA 0.255 4.605 4.350 -0.000 0.000 0.296 55 T C 1.280 176.009 174.700 0.048 0.000 0.968 55 T CA -0.297 61.827 62.100 0.039 0.000 1.107 55 T CB 0.805 69.706 68.868 0.055 0.000 0.916 55 T HN 0.536 nan 8.240 nan 0.000 0.517 56 L N 2.519 123.782 121.223 0.066 0.000 2.168 56 L HA 0.369 4.709 4.340 -0.000 0.000 0.203 56 L C 0.954 177.898 176.870 0.124 0.000 1.078 56 L CA 1.010 55.905 54.840 0.092 0.000 0.780 56 L CB 0.162 42.286 42.059 0.108 0.000 0.939 56 L HN 0.570 nan 8.230 nan 0.000 0.451 57 R N -0.170 120.443 120.500 0.188 0.000 2.664 57 R HA 0.251 4.591 4.340 -0.000 0.000 0.266 57 R C -1.571 174.807 176.300 0.130 0.000 1.046 57 R CA -0.701 55.456 56.100 0.096 0.000 0.885 57 R CB 1.517 31.740 30.300 -0.129 0.000 1.254 57 R HN -0.145 nan 8.270 nan 0.000 0.465 58 K N 2.840 123.274 120.400 0.057 0.000 2.292 58 K HA 0.362 4.682 4.320 -0.000 0.000 0.257 58 K C -1.790 174.961 176.600 0.251 0.000 0.940 58 K CA -0.545 55.854 56.287 0.187 0.000 0.811 58 K CB 1.037 33.648 32.500 0.186 0.000 1.120 58 K HN 0.424 nan 8.250 nan 0.000 0.428 59 Y N 1.837 122.397 120.300 0.433 0.000 2.377 59 Y HA 0.323 4.873 4.550 -0.001 0.000 0.339 59 Y C -0.102 175.939 175.900 0.234 0.000 1.011 59 Y CA -0.840 57.476 58.100 0.361 0.000 1.093 59 Y CB 1.658 40.204 38.460 0.142 0.000 1.201 59 Y HN 0.558 nan 8.280 nan 0.000 0.455 60 c N 6.352 125.043 118.600 0.151 0.000 2.347 60 c HA 0.458 5.028 4.570 -0.000 0.000 0.353 60 c C 1.449 175.489 174.090 -0.083 0.000 1.273 60 c CA -0.559 55.601 56.329 -0.283 0.000 1.861 60 c CB -1.716 40.203 42.510 -0.986 0.000 2.420 60 c HN 0.924 nan 8.230 nan 0.000 0.542 61 I N 1.615 122.150 120.570 -0.057 0.000 3.941 61 I HA 0.394 4.564 4.170 -0.000 0.000 0.321 61 I C 0.408 176.479 176.117 -0.077 0.000 1.284 61 I CA 0.342 61.618 61.300 -0.039 0.000 1.226 61 I CB -0.140 37.863 38.000 0.006 0.000 1.045 61 I HN 0.704 nan 8.210 nan 0.000 0.420 62 E N 2.028 122.149 120.200 -0.132 0.000 2.294 62 E HA 0.713 5.063 4.350 -0.000 0.000 0.272 62 E C -1.527 174.899 176.600 -0.290 0.000 0.896 62 E CA -0.633 55.668 56.400 -0.164 0.000 0.802 62 E CB 2.184 31.819 29.700 -0.109 0.000 1.267 62 E HN 0.337 nan 8.360 nan 0.000 0.406 63 A N 4.178 126.766 122.820 -0.387 0.000 2.413 63 A HA 0.777 5.097 4.320 -0.000 0.000 0.307 63 A C -1.154 176.122 177.584 -0.513 0.000 1.087 63 A CA -0.863 50.766 52.037 -0.680 0.000 0.750 63 A CB 1.576 19.766 19.000 -1.350 0.000 1.296 63 A HN 0.420 nan 8.150 nan 0.000 0.423 64 K N 1.134 121.229 120.400 -0.508 0.000 2.316 64 K HA 0.619 4.939 4.320 -0.000 0.000 0.251 64 K C -1.355 175.043 176.600 -0.337 0.000 0.934 64 K CA -0.345 55.744 56.287 -0.331 0.000 0.802 64 K CB 1.954 34.317 32.500 -0.228 0.000 1.171 64 K HN 0.641 nan 8.250 nan 0.000 0.426 65 L N 1.875 122.956 121.223 -0.237 0.000 2.317 65 L HA 0.525 4.865 4.340 -0.000 0.000 0.281 65 L C 0.456 177.240 176.870 -0.142 0.000 1.024 65 L CA -0.498 54.228 54.840 -0.190 0.000 0.810 65 L CB 1.875 43.838 42.059 -0.160 0.000 1.240 65 L HN 0.821 nan 8.230 nan 0.000 0.427 66 T N -1.904 112.570 114.554 -0.133 0.000 2.778 66 T HA 0.383 4.733 4.350 -0.000 0.000 0.293 66 T C -0.237 174.437 174.700 -0.044 0.000 1.144 66 T CA -0.922 61.127 62.100 -0.085 0.000 1.010 66 T CB 1.357 70.175 68.868 -0.083 0.000 1.325 66 T HN 0.487 nan 8.240 nan 0.000 0.515 67 N N 0.033 118.743 118.700 0.016 0.000 2.705 67 N HA -0.131 4.609 4.740 -0.000 0.000 0.255 67 N C -0.437 175.169 175.510 0.161 0.000 1.008 67 N CA 1.084 54.198 53.050 0.107 0.000 0.742 67 N CB -1.830 36.779 38.487 0.204 0.000 0.906 67 N HN 0.802 nan 8.380 nan 0.000 0.541 68 T N 0.714 115.319 114.554 0.085 0.000 2.870 68 T HA 0.428 4.778 4.350 -0.000 0.000 0.300 68 T C 0.839 175.595 174.700 0.094 0.000 0.989 68 T CA 0.209 62.364 62.100 0.092 0.000 1.139 68 T CB 0.579 69.465 68.868 0.029 0.000 0.920 68 T HN 0.411 nan 8.240 nan 0.000 0.537 69 T N 0.295 114.915 114.554 0.110 0.000 2.912 69 T HA 0.703 5.053 4.350 -0.000 0.000 0.299 69 T C -0.696 174.034 174.700 0.050 0.000 1.052 69 T CA -0.875 61.264 62.100 0.064 0.000 0.996 69 T CB 1.912 70.806 68.868 0.044 0.000 1.070 69 T HN 0.382 nan 8.240 nan 0.000 0.465 70 T N 1.752 116.322 114.554 0.028 0.000 2.916 70 T HA 0.592 4.942 4.350 -0.000 0.000 0.298 70 T C -1.254 173.447 174.700 0.002 0.000 1.031 70 T CA -0.723 61.387 62.100 0.017 0.000 0.993 70 T CB 2.083 70.969 68.868 0.030 0.000 1.045 70 T HN 0.879 nan 8.240 nan 0.000 0.454 71 E N 1.451 121.644 120.200 -0.013 0.000 2.191 71 E HA 0.591 4.941 4.350 -0.000 0.000 0.263 71 E C -1.176 175.423 176.600 -0.002 0.000 0.881 71 E CA -0.503 55.892 56.400 -0.009 0.000 0.757 71 E CB 1.177 30.868 29.700 -0.015 0.000 1.147 71 E HN 0.450 nan 8.360 nan 0.000 0.414 72 S N 3.747 119.452 115.700 0.008 0.000 2.500 72 S HA 0.597 5.067 4.470 -0.000 0.000 0.301 72 S C -0.983 173.625 174.600 0.013 0.000 1.092 72 S CA -0.863 57.345 58.200 0.014 0.000 1.030 72 S CB 0.649 63.862 63.200 0.020 0.000 1.031 72 S HN 0.450 nan 8.310 nan 0.000 0.483 73 R N 1.716 122.225 120.500 0.015 0.000 2.832 73 R HA 0.575 4.915 4.340 -0.000 0.000 0.271 73 R C -0.537 175.767 176.300 0.007 0.000 0.996 73 R CA -0.544 55.563 56.100 0.011 0.000 0.977 73 R CB 0.805 31.114 30.300 0.015 0.000 1.168 73 R HN 0.663 nan 8.270 nan 0.000 0.482 74 c N 1.497 120.098 118.600 0.002 0.000 2.347 74 c HA 0.447 5.017 4.570 -0.000 0.000 0.366 74 c C -1.879 172.211 174.090 -0.000 0.000 1.241 74 c CA -1.240 55.086 56.329 -0.005 0.000 2.360 74 c CB 0.922 43.428 42.510 -0.007 0.000 2.290 74 c HN 0.497 nan 8.230 nan 0.000 0.587 75 P HA 0.122 nan 4.420 nan 0.000 0.269 75 P C 0.656 177.961 177.300 0.008 0.000 1.217 75 P CA 1.857 64.960 63.100 0.005 0.000 0.783 75 P CB 0.336 32.040 31.700 0.007 0.000 0.898 76 T N -1.954 112.606 114.554 0.010 0.000 7.578 76 T HA -0.319 4.031 4.350 -0.000 0.000 0.299 76 T C 0.811 175.515 174.700 0.008 0.000 2.097 76 T CA 1.665 63.771 62.100 0.010 0.000 3.248 76 T CB -2.601 66.274 68.868 0.013 0.000 2.014 76 T HN 0.586 nan 8.240 nan 0.000 1.198 77 Q N 1.445 121.249 119.800 0.007 0.000 2.319 77 Q HA 0.473 4.813 4.340 -0.000 0.000 0.202 77 Q C 1.645 177.649 176.000 0.008 0.000 0.896 77 Q CA 0.157 55.964 55.803 0.007 0.000 0.942 77 Q CB 0.754 29.497 28.738 0.007 0.000 1.083 77 Q HN 1.137 nan 8.270 nan 0.000 0.510 78 G N 1.671 110.476 108.800 0.007 0.000 2.645 78 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.239 78 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.239 78 G C -0.658 174.250 174.900 0.013 0.000 1.331 78 G CA -0.745 44.359 45.100 0.007 0.000 0.890 78 G HN 0.213 nan 8.290 nan 0.000 0.572 79 E N 2.067 122.274 120.200 0.013 0.000 2.316 79 E HA 0.346 4.696 4.350 -0.000 0.000 0.275 79 E C -1.600 175.030 176.600 0.049 0.000 1.029 79 E CA -0.972 55.445 56.400 0.029 0.000 0.871 79 E CB 1.445 31.147 29.700 0.004 0.000 1.022 79 E HN 0.418 nan 8.360 nan 0.000 0.418 80 P HA 0.271 nan 4.420 nan 0.000 0.278 80 P C -0.571 176.786 177.300 0.096 0.000 1.266 80 P CA -0.379 62.758 63.100 0.063 0.000 0.807 80 P CB 1.164 32.890 31.700 0.042 0.000 1.094 81 T N -0.026 114.556 114.554 0.047 0.000 2.889 81 T HA 0.571 4.921 4.350 -0.000 0.000 0.315 81 T C -0.861 173.835 174.700 -0.007 0.000 1.291 81 T CA -0.442 61.686 62.100 0.046 0.000 1.028 81 T CB 0.925 69.816 68.868 0.039 0.000 1.235 81 T HN 0.243 nan 8.240 nan 0.000 0.491 82 L N 1.863 123.070 121.223 -0.025 0.000 2.455 82 L HA 0.474 4.814 4.340 -0.000 0.000 0.264 82 L C 1.067 177.890 176.870 -0.080 0.000 0.968 82 L CA -0.875 53.925 54.840 -0.066 0.000 0.827 82 L CB 2.154 44.155 42.059 -0.096 0.000 1.317 82 L HN 0.705 nan 8.230 nan 0.000 0.407 83 N N 0.646 119.288 118.700 -0.097 0.000 2.205 83 N HA -0.202 4.537 4.740 -0.000 0.000 0.186 83 N C 0.626 176.041 175.510 -0.158 0.000 1.015 83 N CA 1.077 54.066 53.050 -0.102 0.000 0.862 83 N CB 0.244 38.673 38.487 -0.096 0.000 0.986 83 N HN 0.608 nan 8.380 nan 0.000 0.429 84 E N 1.235 121.268 120.200 -0.279 0.000 2.267 84 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 84 E C 1.304 177.767 176.600 -0.229 0.000 0.998 84 E CA 0.713 56.823 56.400 -0.484 0.000 0.830 84 E CB -0.059 29.056 29.700 -0.974 0.000 0.751 84 E HN 0.431 nan 8.360 nan 0.000 0.491 85 E N 0.298 120.430 120.200 -0.114 0.000 2.267 85 E HA -0.225 4.124 4.350 -0.000 0.000 0.197 85 E C 1.497 178.097 176.600 -0.001 0.000 0.998 85 E CA 0.898 57.286 56.400 -0.019 0.000 0.830 85 E CB -0.052 29.659 29.700 0.017 0.000 0.751 85 E HN 0.416 nan 8.360 nan 0.000 0.491 86 Q N 0.145 119.929 119.800 -0.027 0.000 2.392 86 Q HA 0.017 4.357 4.340 -0.000 0.000 0.203 86 Q C 0.125 176.130 176.000 0.008 0.000 0.917 86 Q CA 0.013 55.811 55.803 -0.009 0.000 0.939 86 Q CB 0.582 29.310 28.738 -0.018 0.000 1.063 86 Q HN 0.034 nan 8.270 nan 0.000 0.516 87 D N 1.021 121.430 120.400 0.015 0.000 2.380 87 D HA 0.054 4.694 4.640 -0.000 0.000 0.230 87 D C 0.248 176.653 176.300 0.175 0.000 1.154 87 D CA -0.010 54.048 54.000 0.096 0.000 0.859 87 D CB 0.849 41.719 40.800 0.118 0.000 1.045 87 D HN -0.030 nan 8.370 nan 0.000 0.495 88 K N 2.321 122.787 120.400 0.109 0.000 2.520 88 K HA -0.087 4.233 4.320 -0.000 0.000 0.197 88 K C 1.480 178.151 176.600 0.119 0.000 1.043 88 K CA 0.605 56.940 56.287 0.079 0.000 0.944 88 K CB 0.369 32.873 32.500 0.006 0.000 0.770 88 K HN 0.331 nan 8.250 nan 0.000 0.480 89 R N -0.551 120.070 120.500 0.202 0.000 2.275 89 R HA 0.045 4.385 4.340 -0.000 0.000 0.199 89 R C -0.009 176.352 176.300 0.102 0.000 0.989 89 R CA 0.319 56.518 56.100 0.165 0.000 1.016 89 R CB 0.163 30.544 30.300 0.135 0.000 0.918 89 R HN -0.039 nan 8.270 nan 0.000 0.473 90 F N -0.273 119.732 119.950 0.092 0.000 2.422 90 F HA 0.276 4.803 4.527 0.001 0.000 0.333 90 F C 0.211 176.065 175.800 0.090 0.000 1.095 90 F CA -1.115 56.946 58.000 0.102 0.000 1.038 90 F CB 1.467 40.513 39.000 0.077 0.000 1.156 90 F HN -0.350 nan 8.300 nan 0.000 0.483 91 V N 3.850 123.933 119.914 0.281 0.000 2.427 91 V HA 0.619 4.739 4.120 -0.000 0.000 0.286 91 V C -0.911 175.418 176.094 0.392 0.000 1.034 91 V CA -0.343 62.111 62.300 0.256 0.000 0.893 91 V CB 0.594 32.549 31.823 0.220 0.000 0.982 91 V HN 0.902 nan 8.190 nan 0.000 0.452 92 c N 5.636 124.411 118.600 0.293 0.000 2.889 92 c HA 0.745 5.314 4.570 -0.000 0.000 0.307 92 c C -0.428 173.570 174.090 -0.154 0.000 1.251 92 c CA -1.074 55.355 56.329 0.167 0.000 1.593 92 c CB 1.901 44.443 42.510 0.053 0.000 2.104 92 c HN 0.990 nan 8.230 nan 0.000 0.476 93 K N 0.863 120.978 120.400 -0.473 0.000 2.525 93 K HA 0.419 4.739 4.320 -0.000 0.000 0.254 93 K C -1.498 174.834 176.600 -0.447 0.000 0.934 93 K CA -0.404 55.492 56.287 -0.652 0.000 0.802 93 K CB 1.127 32.722 32.500 -1.508 0.000 1.295 93 K HN 0.907 nan 8.250 nan 0.000 0.433 94 H N 0.834 119.770 119.070 -0.223 0.000 2.479 94 H HA 0.490 5.047 4.556 0.000 0.000 0.335 94 H C -0.384 174.874 175.328 -0.117 0.000 1.142 94 H CA -0.089 55.882 56.048 -0.129 0.000 1.234 94 H CB 2.051 31.762 29.762 -0.086 0.000 1.503 94 H HN 0.862 nan 8.280 nan 0.000 0.510 95 S N 2.190 117.915 115.700 0.041 0.000 2.683 95 S HA 0.460 4.930 4.470 -0.000 0.000 0.269 95 S C -1.190 173.427 174.600 0.029 0.000 1.165 95 S CA -1.074 57.136 58.200 0.017 0.000 0.840 95 S CB 1.832 65.024 63.200 -0.013 0.000 1.169 95 S HN 0.333 nan 8.310 nan 0.000 0.490 96 M N 1.322 120.935 119.600 0.022 0.000 2.578 96 M HA 0.791 5.271 4.480 -0.000 0.000 0.321 96 M C -0.875 175.440 176.300 0.025 0.000 1.182 96 M CA -0.828 54.485 55.300 0.023 0.000 0.965 96 M CB 1.563 34.173 32.600 0.016 0.000 1.694 96 M HN 0.749 nan 8.290 nan 0.000 0.461 97 V N 1.456 121.385 119.914 0.025 0.000 3.012 97 V HA 0.377 4.497 4.120 -0.000 0.000 0.307 97 V C -1.310 174.797 176.094 0.022 0.000 1.166 97 V CA -0.772 61.544 62.300 0.028 0.000 0.974 97 V CB 2.641 34.487 31.823 0.040 0.000 1.040 97 V HN 0.807 nan 8.190 nan 0.000 0.428 98 D N 4.865 125.277 120.400 0.020 0.000 2.390 98 D HA 0.363 5.003 4.640 -0.000 0.000 0.249 98 D C -0.228 176.081 176.300 0.014 0.000 1.144 98 D CA 0.056 54.070 54.000 0.023 0.000 0.880 98 D CB 0.707 41.524 40.800 0.028 0.000 1.182 98 D HN 0.309 nan 8.370 nan 0.000 0.451 99 R N 0.785 121.284 120.500 -0.002 0.000 2.854 99 R HA 0.857 5.197 4.340 -0.000 0.000 0.271 99 R C 0.349 176.549 176.300 -0.167 0.000 0.994 99 R CA -1.010 55.058 56.100 -0.053 0.000 0.945 99 R CB 2.035 32.305 30.300 -0.050 0.000 1.194 99 R HN 0.618 nan 8.270 nan 0.000 0.476 100 G N -0.480 108.132 108.800 -0.314 0.000 2.427 100 G HA2 0.176 4.136 3.960 -0.000 0.000 0.306 100 G HA3 0.176 4.136 3.960 -0.000 0.000 0.306 100 G C -0.563 174.006 174.900 -0.552 0.000 1.280 100 G CA -0.677 43.870 45.100 -0.921 0.000 0.837 100 G HN 0.389 nan 8.290 nan 0.000 0.482 101 W N 0.506 121.298 121.300 -0.846 0.000 2.364 101 W HA 0.030 4.689 4.660 -0.001 0.000 0.281 101 W C 2.299 178.741 176.519 -0.128 0.000 1.219 101 W CA 1.309 58.468 57.345 -0.311 0.000 1.220 101 W CB -1.113 28.285 29.460 -0.105 0.000 1.127 101 W HN 0.675 nan 8.180 nan 0.000 0.556 102 G N 0.655 109.526 108.800 0.119 0.000 2.484 102 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 102 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 102 G C 0.709 175.642 174.900 0.055 0.000 1.130 102 G CA 0.918 46.082 45.100 0.107 0.000 0.784 102 G HN 0.417 nan 8.290 nan 0.000 0.543 103 N N -1.787 116.924 118.700 0.018 0.000 2.480 103 N HA 0.384 5.124 4.740 -0.000 0.000 0.281 103 N C 1.036 176.549 175.510 0.004 0.000 1.381 103 N CA 0.139 53.197 53.050 0.013 0.000 0.903 103 N CB 0.611 39.104 38.487 0.009 0.000 1.274 103 N HN 0.166 nan 8.380 nan 0.000 0.505 104 G N -0.907 107.900 108.800 0.012 0.000 2.184 104 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.264 104 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.264 104 G C 0.058 174.960 174.900 0.003 0.000 0.975 104 G CA 0.298 45.402 45.100 0.007 0.000 0.642 104 G HN 0.530 nan 8.290 nan 0.000 0.536 105 c N -0.125 118.470 118.600 -0.008 0.000 2.365 105 c HA 0.723 5.293 4.570 -0.000 0.000 0.349 105 c C 1.994 176.120 174.090 0.059 0.000 1.191 105 c CA 0.335 56.657 56.329 -0.010 0.000 2.114 105 c CB 1.198 43.670 42.510 -0.063 0.000 2.367 105 c HN 0.647 nan 8.230 nan 0.000 0.530 106 G N 0.785 109.631 108.800 0.077 0.000 2.777 106 G HA2 0.257 4.217 3.960 -0.000 0.000 0.211 106 G HA3 0.257 4.217 3.960 -0.000 0.000 0.211 106 G C 0.187 175.244 174.900 0.262 0.000 1.149 106 G CA 0.430 45.643 45.100 0.188 0.000 0.785 106 G HN 0.604 nan 8.290 nan 0.000 0.536 107 L N -0.273 120.981 121.223 0.051 0.000 2.370 107 L HA 0.551 4.891 4.340 -0.000 0.000 0.266 107 L C -1.124 175.628 176.870 -0.196 0.000 1.002 107 L CA -1.128 53.714 54.840 0.003 0.000 0.818 107 L CB 2.457 44.543 42.059 0.044 0.000 1.325 107 L HN -0.114 nan 8.230 nan 0.000 0.418 108 F N 0.819 120.679 119.950 -0.150 0.000 2.410 108 F HA 0.725 5.252 4.527 -0.000 0.000 0.349 108 F C 0.826 176.565 175.800 -0.102 0.000 1.117 108 F CA 0.076 57.967 58.000 -0.182 0.000 1.104 108 F CB 1.703 40.529 39.000 -0.289 0.000 1.122 108 F HN 0.499 nan 8.300 nan 0.000 0.483 109 G N 2.662 111.511 108.800 0.081 0.000 2.320 109 G HA2 0.229 4.189 3.960 -0.000 0.000 0.296 109 G HA3 0.229 4.189 3.960 -0.000 0.000 0.296 109 G C -1.863 173.053 174.900 0.026 0.000 1.306 109 G CA -1.174 43.955 45.100 0.048 0.000 0.836 109 G HN 0.161 nan 8.290 nan 0.000 0.517 110 K N 0.125 120.536 120.400 0.019 0.000 2.249 110 K HA 0.599 4.919 4.320 -0.000 0.000 0.280 110 K C 0.325 176.932 176.600 0.012 0.000 1.033 110 K CA -0.056 56.240 56.287 0.015 0.000 0.946 110 K CB 1.346 33.854 32.500 0.013 0.000 1.005 110 K HN 0.884 nan 8.250 nan 0.000 0.469 111 G N 0.464 109.271 108.800 0.012 0.000 2.482 111 G HA2 0.531 4.491 3.960 -0.000 0.000 0.317 111 G HA3 0.531 4.491 3.960 -0.000 0.000 0.317 111 G C -0.329 174.583 174.900 0.021 0.000 1.241 111 G CA -0.793 44.314 45.100 0.013 0.000 0.967 111 G HN 0.510 nan 8.290 nan 0.000 0.482 112 G N -0.560 108.256 108.800 0.026 0.000 2.527 112 G HA2 0.495 4.455 3.960 -0.000 0.000 0.248 112 G HA3 0.495 4.455 3.960 -0.000 0.000 0.248 112 G C -0.571 174.354 174.900 0.042 0.000 1.231 112 G CA -0.279 44.846 45.100 0.042 0.000 0.838 112 G HN 0.796 nan 8.290 nan 0.000 0.570 113 I N 0.712 121.309 120.570 0.044 0.000 2.827 113 I HA 0.639 4.809 4.170 -0.000 0.000 0.298 113 I C -1.431 174.657 176.117 -0.048 0.000 1.235 113 I CA -1.035 60.271 61.300 0.011 0.000 1.021 113 I CB 2.358 40.367 38.000 0.015 0.000 1.259 113 I HN 0.475 nan 8.210 nan 0.000 0.427 114 V N 5.746 125.591 119.914 -0.116 0.000 2.760 114 V HA 0.716 4.836 4.120 -0.000 0.000 0.309 114 V C -1.006 174.998 176.094 -0.150 0.000 1.077 114 V CA 0.120 62.240 62.300 -0.301 0.000 0.910 114 V CB 2.474 33.966 31.823 -0.552 0.000 1.008 114 V HN 0.874 nan 8.190 nan 0.000 0.424 115 T N 5.208 119.694 114.554 -0.113 0.000 2.916 115 T HA 0.610 4.960 4.350 -0.000 0.000 0.298 115 T C -1.083 173.724 174.700 0.179 0.000 1.031 115 T CA -0.308 61.836 62.100 0.073 0.000 0.993 115 T CB 1.272 70.268 68.868 0.213 0.000 1.045 115 T HN 0.839 nan 8.240 nan 0.000 0.454 116 c N 2.290 121.010 118.600 0.200 0.000 2.712 116 c HA 0.996 5.566 4.570 -0.000 0.000 0.308 116 c C -0.115 174.198 174.090 0.371 0.000 1.201 116 c CA -0.657 55.852 56.329 0.300 0.000 1.554 116 c CB 1.008 43.628 42.510 0.183 0.000 2.117 116 c HN 1.085 nan 8.230 nan 0.000 0.480 117 A N 2.726 125.789 122.820 0.404 0.000 2.486 117 A HA 0.762 5.081 4.320 -0.000 0.000 0.300 117 A C -0.767 176.790 177.584 -0.045 0.000 1.048 117 A CA -0.429 51.731 52.037 0.206 0.000 0.696 117 A CB 1.147 20.161 19.000 0.023 0.000 1.278 117 A HN 0.986 nan 8.150 nan 0.000 0.405 118 M N 2.764 122.088 119.600 -0.460 0.000 2.227 118 M HA 0.424 4.904 4.480 -0.000 0.000 0.349 118 M C -1.329 174.784 176.300 -0.312 0.000 1.443 118 M CA 0.040 54.797 55.300 -0.905 0.000 1.110 118 M CB -0.146 31.905 32.600 -0.914 0.000 1.773 118 M HN 0.638 nan 8.290 nan 0.000 0.463 119 F N 5.014 124.763 119.950 -0.335 0.000 2.405 119 F HA 0.458 4.987 4.527 0.002 0.000 0.355 119 F C -0.882 174.837 175.800 -0.135 0.000 1.121 119 F CA -0.095 57.795 58.000 -0.184 0.000 1.112 119 F CB 1.000 39.937 39.000 -0.105 0.000 1.126 119 F HN 0.484 nan 8.300 nan 0.000 0.481 120 T N 6.326 120.639 114.554 -0.403 0.000 2.847 120 T HA 0.190 4.540 4.350 -0.000 0.000 0.291 120 T C -0.904 173.540 174.700 -0.427 0.000 0.998 120 T CA -0.449 61.514 62.100 -0.229 0.000 0.967 120 T CB 0.657 69.428 68.868 -0.162 0.000 0.954 120 T HN 0.765 nan 8.240 nan 0.000 0.441 121 c N 3.894 122.347 118.600 -0.245 0.000 2.637 121 c HA 0.357 4.926 4.570 -0.000 0.000 0.418 121 c C 1.616 175.611 174.090 -0.158 0.000 1.319 121 c CA 0.130 56.251 56.329 -0.345 0.000 1.949 121 c CB -0.299 42.021 42.510 -0.316 0.000 2.639 121 c HN 1.065 nan 8.230 nan 0.000 0.594 122 K N 1.739 122.027 120.400 -0.186 0.000 2.365 122 K HA 0.250 4.570 4.320 -0.000 0.000 0.195 122 K C 0.033 176.607 176.600 -0.043 0.000 1.079 122 K CA 0.550 56.778 56.287 -0.098 0.000 0.979 122 K CB 0.186 32.614 32.500 -0.121 0.000 0.929 122 K HN 0.687 nan 8.250 nan 0.000 0.523 123 K N 0.832 121.200 120.400 -0.054 0.000 2.535 123 K HA 0.199 4.519 4.320 -0.000 0.000 0.251 123 K C -1.781 174.830 176.600 0.020 0.000 0.942 123 K CA -0.752 55.538 56.287 0.005 0.000 0.798 123 K CB 0.930 33.433 32.500 0.005 0.000 1.267 123 K HN 0.178 nan 8.250 nan 0.000 0.434 124 N N 3.915 122.676 118.700 0.101 0.000 2.761 124 N HA 0.609 5.349 4.740 -0.000 0.000 0.283 124 N C -1.050 174.581 175.510 0.201 0.000 1.377 124 N CA -0.835 52.316 53.050 0.168 0.000 0.791 124 N CB 1.896 40.566 38.487 0.305 0.000 1.540 124 N HN 0.581 nan 8.380 nan 0.000 0.539 125 M N -1.685 118.077 119.600 0.269 0.000 2.569 125 M HA 0.548 5.028 4.480 -0.000 0.000 0.279 125 M C -1.896 174.619 176.300 0.358 0.000 1.253 125 M CA -0.732 54.737 55.300 0.282 0.000 0.867 125 M CB 2.957 35.720 32.600 0.273 0.000 1.727 125 M HN 0.643 nan 8.290 nan 0.000 0.467 126 E N 0.736 121.131 120.200 0.326 0.000 2.383 126 E HA 0.740 5.090 4.350 -0.000 0.000 0.275 126 E C -1.138 175.617 176.600 0.259 0.000 0.918 126 E CA -1.322 55.282 56.400 0.340 0.000 0.764 126 E CB 2.329 32.166 29.700 0.228 0.000 1.252 126 E HN 0.942 nan 8.360 nan 0.000 0.449 127 G N 1.682 110.621 108.800 0.231 0.000 2.348 127 G HA2 0.486 4.445 3.960 -0.000 0.000 0.312 127 G HA3 0.486 4.445 3.960 -0.000 0.000 0.312 127 G C -0.809 174.006 174.900 -0.142 0.000 1.126 127 G CA -0.637 44.232 45.100 -0.385 0.000 0.865 127 G HN 0.325 nan 8.290 nan 0.000 0.474 128 K N 1.099 121.421 120.400 -0.131 0.000 2.318 128 K HA 0.520 4.840 4.320 -0.000 0.000 0.249 128 K C -0.343 176.222 176.600 -0.059 0.000 0.942 128 K CA -0.729 55.527 56.287 -0.052 0.000 0.808 128 K CB 2.765 35.255 32.500 -0.016 0.000 1.189 128 K HN 0.612 nan 8.250 nan 0.000 0.428 129 I N -1.448 119.096 120.570 -0.043 0.000 2.460 129 I HA 0.470 4.640 4.170 -0.000 0.000 0.298 129 I C -0.467 175.583 176.117 -0.113 0.000 0.989 129 I CA -1.228 60.047 61.300 -0.041 0.000 1.173 129 I CB 1.720 39.716 38.000 -0.008 0.000 1.338 129 I HN 0.100 nan 8.210 nan 0.000 0.456 130 V N 5.597 125.374 119.914 -0.229 0.000 2.348 130 V HA 0.307 4.427 4.120 -0.000 0.000 0.270 130 V C 0.183 176.076 176.094 -0.334 0.000 1.037 130 V CA -0.249 61.762 62.300 -0.483 0.000 0.872 130 V CB 0.792 31.824 31.823 -1.318 0.000 1.002 130 V HN 0.808 nan 8.190 nan 0.000 0.464 131 Q N 5.409 125.087 119.800 -0.203 0.000 2.195 131 Q HA 0.356 4.696 4.340 -0.000 0.000 0.250 131 Q C -1.681 174.257 176.000 -0.103 0.000 0.988 131 Q CA -1.819 53.923 55.803 -0.101 0.000 0.911 131 Q CB 1.289 29.992 28.738 -0.057 0.000 1.258 131 Q HN 0.326 nan 8.270 nan 0.000 0.475 132 P HA -0.272 nan 4.420 nan 0.000 0.217 132 P C 0.692 177.972 177.300 -0.033 0.000 1.148 132 P CA 1.565 64.652 63.100 -0.022 0.000 0.828 132 P CB 0.111 31.814 31.700 0.004 0.000 0.783 133 E N -0.971 119.206 120.200 -0.038 0.000 2.268 133 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 133 E C 1.296 177.866 176.600 -0.050 0.000 0.995 133 E CA 0.875 57.255 56.400 -0.033 0.000 0.836 133 E CB -0.765 28.919 29.700 -0.027 0.000 0.763 133 E HN 0.299 nan 8.360 nan 0.000 0.491 134 N N 0.630 119.278 118.700 -0.087 0.000 2.415 134 N HA 0.077 4.817 4.740 -0.000 0.000 0.176 134 N C 0.351 175.783 175.510 -0.129 0.000 1.042 134 N CA 0.286 53.270 53.050 -0.109 0.000 0.902 134 N CB 0.400 38.796 38.487 -0.152 0.000 0.986 134 N HN 0.199 nan 8.380 nan 0.000 0.447 135 L N 1.469 122.607 121.223 -0.142 0.000 2.331 135 L HA 0.212 4.552 4.340 -0.000 0.000 0.278 135 L C 0.338 177.150 176.870 -0.096 0.000 1.106 135 L CA 0.029 54.769 54.840 -0.166 0.000 0.824 135 L CB 0.886 42.856 42.059 -0.149 0.000 1.142 135 L HN 0.030 nan 8.230 nan 0.000 0.443 136 E N 2.969 123.074 120.200 -0.158 0.000 2.290 136 E HA 0.349 4.699 4.350 -0.000 0.000 0.274 136 E C -1.835 174.683 176.600 -0.136 0.000 0.889 136 E CA -0.672 55.692 56.400 -0.059 0.000 0.760 136 E CB 1.576 31.265 29.700 -0.017 0.000 1.206 136 E HN 0.331 nan 8.360 nan 0.000 0.419 137 Y N 1.155 121.474 120.300 0.030 0.000 2.409 137 Y HA 0.393 4.943 4.550 0.000 0.000 0.339 137 Y C 0.119 176.038 175.900 0.032 0.000 1.033 137 Y CA -0.582 57.543 58.100 0.041 0.000 1.094 137 Y CB 2.432 40.904 38.460 0.019 0.000 1.210 137 Y HN 0.280 nan 8.280 nan 0.000 0.456 138 T N 3.132 117.798 114.554 0.187 0.000 2.791 138 T HA 0.544 4.894 4.350 -0.000 0.000 0.288 138 T C -0.908 173.853 174.700 0.101 0.000 0.999 138 T CA -0.600 61.570 62.100 0.116 0.000 0.952 138 T CB 0.663 69.582 68.868 0.084 0.000 0.938 138 T HN 0.300 nan 8.240 nan 0.000 0.444 139 V N 4.094 124.054 119.914 0.078 0.000 2.495 139 V HA 0.518 4.638 4.120 -0.000 0.000 0.298 139 V C -0.186 175.935 176.094 0.045 0.000 1.031 139 V CA -0.770 61.568 62.300 0.063 0.000 0.871 139 V CB 2.032 33.896 31.823 0.068 0.000 0.988 139 V HN 0.672 nan 8.190 nan 0.000 0.432 140 V N 6.231 126.162 119.914 0.029 0.000 2.398 140 V HA 0.511 4.631 4.120 -0.000 0.000 0.286 140 V C -0.191 175.864 176.094 -0.065 0.000 1.026 140 V CA -0.390 61.905 62.300 -0.009 0.000 0.868 140 V CB 1.672 33.490 31.823 -0.009 0.000 0.982 140 V HN 0.660 nan 8.190 nan 0.000 0.443 141 I N 3.963 124.458 120.570 -0.126 0.000 2.362 141 I HA 0.427 4.597 4.170 -0.000 0.000 0.289 141 I C -0.094 175.864 176.117 -0.266 0.000 0.994 141 I CA -0.092 61.013 61.300 -0.326 0.000 1.158 141 I CB 1.844 39.648 38.000 -0.326 0.000 1.315 141 I HN 0.513 nan 8.210 nan 0.000 0.451 142 T N 7.052 121.430 114.554 -0.294 0.000 2.833 142 T HA 0.404 4.754 4.350 -0.000 0.000 0.297 142 T C -2.581 172.031 174.700 -0.148 0.000 1.015 142 T CA -1.406 60.609 62.100 -0.142 0.000 0.963 142 T CB 1.547 70.400 68.868 -0.026 0.000 0.955 142 T HN 0.220 nan 8.240 nan 0.000 0.449 143 P HA 0.602 nan 4.420 nan 0.000 0.284 143 P C -0.821 176.466 177.300 -0.021 0.000 1.258 143 P CA -0.297 62.715 63.100 -0.147 0.000 0.824 143 P CB 0.730 32.382 31.700 -0.081 0.000 1.038 160 K N 0.974 121.344 120.400 -0.049 0.000 2.379 160 K HA 0.258 4.578 4.320 -0.000 0.000 0.284 160 K C -0.327 176.258 176.600 -0.025 0.000 1.044 160 K CA 0.035 56.301 56.287 -0.035 0.000 0.974 160 K CB 1.532 34.008 32.500 -0.040 0.000 0.962 160 K HN 0.498 nan 8.250 nan 0.000 0.474 161 E N 3.367 123.562 120.200 -0.008 0.000 2.146 161 E HA 0.190 4.540 4.350 -0.000 0.000 0.282 161 E C -0.879 175.729 176.600 0.013 0.000 0.989 161 E CA -0.818 55.585 56.400 0.005 0.000 0.799 161 E CB 1.017 30.723 29.700 0.010 0.000 1.088 161 E HN 0.389 nan 8.360 nan 0.000 0.397 162 V N 1.859 121.787 119.914 0.024 0.000 2.715 162 V HA 0.617 4.736 4.120 -0.000 0.000 0.310 162 V C -0.727 175.393 176.094 0.043 0.000 1.054 162 V CA -1.061 61.256 62.300 0.029 0.000 0.928 162 V CB 1.828 33.669 31.823 0.030 0.000 1.007 162 V HN 0.461 nan 8.190 nan 0.000 0.437 163 K N 3.896 124.321 120.400 0.042 0.000 2.138 163 K HA 0.713 5.033 4.320 -0.000 0.000 0.263 163 K C -1.028 175.609 176.600 0.062 0.000 0.965 163 K CA -0.377 55.944 56.287 0.058 0.000 0.868 163 K CB 2.301 34.827 32.500 0.044 0.000 1.083 163 K HN 0.797 nan 8.250 nan 0.000 0.443 164 I N 1.294 121.926 120.570 0.103 0.000 2.582 164 I HA 0.296 4.466 4.170 -0.000 0.000 0.292 164 I C 0.045 176.267 176.117 0.175 0.000 1.066 164 I CA -0.582 60.775 61.300 0.094 0.000 1.053 164 I CB 2.450 40.474 38.000 0.040 0.000 1.241 164 I HN 0.678 nan 8.210 nan 0.000 0.421 165 T N 1.268 115.890 114.554 0.115 0.000 2.883 165 T HA 0.474 4.824 4.350 -0.000 0.000 0.296 165 T C -2.510 172.243 174.700 0.089 0.000 1.117 165 T CA -1.887 60.291 62.100 0.131 0.000 1.006 165 T CB 2.112 71.020 68.868 0.066 0.000 1.191 165 T HN 0.160 nan 8.240 nan 0.000 0.508 166 P HA -0.066 nan 4.420 nan 0.000 0.216 166 P C 1.570 178.883 177.300 0.021 0.000 1.150 166 P CA 1.040 64.172 63.100 0.054 0.000 0.837 166 P CB 0.141 31.877 31.700 0.061 0.000 0.786 167 Q N -1.392 118.419 119.800 0.019 0.000 2.269 167 Q HA 0.066 4.406 4.340 -0.000 0.000 0.201 167 Q C 0.887 176.888 176.000 0.002 0.000 0.946 167 Q CA 0.886 56.693 55.803 0.007 0.000 0.877 167 Q CB -0.218 28.524 28.738 0.006 0.000 0.963 167 Q HN 0.113 nan 8.270 nan 0.000 0.472 168 S N 0.957 116.661 115.700 0.007 0.000 2.150 168 S HA 0.182 4.652 4.470 -0.000 0.000 0.171 168 S C 0.624 175.221 174.600 -0.005 0.000 1.620 168 S CA -0.340 57.861 58.200 0.001 0.000 1.190 168 S CB 0.076 63.281 63.200 0.007 0.000 1.102 168 S HN 0.245 nan 8.310 nan 0.000 0.464 169 S N 2.684 118.370 115.700 -0.023 0.000 2.558 169 S HA 0.356 4.826 4.470 -0.000 0.000 0.217 169 S C 0.441 175.009 174.600 -0.055 0.000 0.975 169 S CA -0.213 57.960 58.200 -0.045 0.000 0.912 169 S CB -0.362 62.801 63.200 -0.062 0.000 0.776 169 S HN 0.671 nan 8.310 nan 0.000 0.526 170 I N 1.822 122.366 120.570 -0.042 0.000 2.433 170 I HA 0.460 4.630 4.170 -0.000 0.000 0.292 170 I C -0.772 175.328 176.117 -0.029 0.000 1.001 170 I CA -0.447 60.825 61.300 -0.047 0.000 1.119 170 I CB 2.238 40.208 38.000 -0.051 0.000 1.289 170 I HN -0.036 nan 8.210 nan 0.000 0.438 171 T N 4.131 118.669 114.554 -0.027 0.000 2.971 171 T HA 0.302 4.652 4.350 -0.000 0.000 0.304 171 T C -0.819 173.877 174.700 -0.007 0.000 1.038 171 T CA -0.807 61.287 62.100 -0.011 0.000 1.007 171 T CB 1.864 70.732 68.868 -0.001 0.000 1.055 171 T HN 0.460 nan 8.240 nan 0.000 0.451 172 E N 1.461 121.661 120.200 -0.000 0.000 2.156 172 E HA 0.640 4.990 4.350 -0.000 0.000 0.279 172 E C -0.694 175.913 176.600 0.012 0.000 0.965 172 E CA -0.823 55.581 56.400 0.007 0.000 0.789 172 E CB 1.640 31.345 29.700 0.010 0.000 1.098 172 E HN 0.681 nan 8.360 nan 0.000 0.397 173 A N 3.589 126.419 122.820 0.016 0.000 2.371 173 A HA 0.322 4.642 4.320 -0.000 0.000 0.311 173 A C -0.469 177.125 177.584 0.016 0.000 1.068 173 A CA -0.759 51.285 52.037 0.013 0.000 0.744 173 A CB 1.231 20.236 19.000 0.009 0.000 1.239 173 A HN 0.524 nan 8.150 nan 0.000 0.435 174 E N 1.853 122.062 120.200 0.015 0.000 2.194 174 E HA 0.397 4.747 4.350 -0.000 0.000 0.284 174 E C -1.216 175.395 176.600 0.019 0.000 1.035 174 E CA 0.029 56.444 56.400 0.025 0.000 0.836 174 E CB 0.945 30.659 29.700 0.024 0.000 1.070 174 E HN 0.554 nan 8.360 nan 0.000 0.401 175 L N 3.085 124.330 121.223 0.037 0.000 2.343 175 L HA 0.228 4.568 4.340 -0.000 0.000 0.278 175 L C 0.554 177.487 176.870 0.104 0.000 0.996 175 L CA -0.975 53.883 54.840 0.031 0.000 0.831 175 L CB 1.673 43.704 42.059 -0.047 0.000 1.232 175 L HN 0.482 nan 8.230 nan 0.000 0.413 176 T N -0.568 114.030 114.554 0.073 0.000 2.891 176 T HA 0.265 4.614 4.350 -0.000 0.000 0.296 176 T C 1.272 176.048 174.700 0.127 0.000 1.025 176 T CA 0.491 62.636 62.100 0.075 0.000 1.149 176 T CB 1.054 69.947 68.868 0.043 0.000 1.007 176 T HN 1.033 nan 8.240 nan 0.000 0.528 177 G N 2.471 111.311 108.800 0.065 0.000 2.358 177 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.224 177 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.224 177 G C 0.561 175.392 174.900 -0.115 0.000 1.073 177 G CA 0.433 45.518 45.100 -0.025 0.000 0.635 177 G HN 0.758 nan 8.290 nan 0.000 0.509 178 Y N 0.909 121.201 120.300 -0.013 0.000 2.535 178 Y HA 0.442 4.992 4.550 0.000 0.000 0.266 178 Y C 2.222 178.125 175.900 0.005 0.000 1.088 178 Y CA 1.147 59.245 58.100 -0.003 0.000 1.285 178 Y CB 0.274 38.736 38.460 0.003 0.000 1.166 178 Y HN 1.266 nan 8.280 nan 0.000 0.525 179 G N 0.221 109.119 108.800 0.163 0.000 2.498 179 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.251 179 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.251 179 G C -0.158 174.798 174.900 0.094 0.000 1.170 179 G CA -0.143 45.014 45.100 0.095 0.000 0.944 179 G HN 0.101 nan 8.290 nan 0.000 0.567 180 T N 1.522 116.121 114.554 0.075 0.000 2.832 180 T HA 0.532 4.882 4.350 -0.000 0.000 0.296 180 T C 0.349 175.094 174.700 0.075 0.000 0.968 180 T CA 0.499 62.636 62.100 0.062 0.000 1.107 180 T CB 1.146 70.043 68.868 0.047 0.000 0.916 180 T HN 1.823 nan 8.240 nan 0.000 0.517 181 V N 1.004 120.953 119.914 0.058 0.000 2.577 181 V HA 0.672 4.792 4.120 -0.000 0.000 0.303 181 V C -0.178 175.934 176.094 0.031 0.000 1.042 181 V CA -0.854 61.480 62.300 0.056 0.000 0.872 181 V CB 1.748 33.598 31.823 0.044 0.000 0.998 181 V HN 0.766 nan 8.190 nan 0.000 0.423 182 T N 6.782 121.346 114.554 0.017 0.000 2.806 182 T HA 0.589 4.939 4.350 -0.000 0.000 0.290 182 T C -0.311 174.361 174.700 -0.047 0.000 0.966 182 T CA -0.074 62.017 62.100 -0.016 0.000 1.060 182 T CB 1.070 69.919 68.868 -0.031 0.000 0.927 182 T HN 0.907 nan 8.240 nan 0.000 0.485 183 M N 3.470 123.042 119.600 -0.046 0.000 2.190 183 M HA 0.416 4.896 4.480 -0.000 0.000 0.312 183 M C -0.872 175.375 176.300 -0.088 0.000 0.990 183 M CA -0.544 54.713 55.300 -0.071 0.000 0.927 183 M CB 1.375 33.962 32.600 -0.021 0.000 1.571 183 M HN 0.622 nan 8.290 nan 0.000 0.427 184 E N 5.073 125.196 120.200 -0.129 0.000 2.182 184 E HA 0.496 4.846 4.350 -0.000 0.000 0.258 184 E C -1.970 174.543 176.600 -0.144 0.000 0.879 184 E CA -0.691 55.630 56.400 -0.131 0.000 0.754 184 E CB 1.179 30.785 29.700 -0.156 0.000 1.162 184 E HN 0.850 nan 8.360 nan 0.000 0.419 185 c N 2.873 121.391 118.600 -0.137 0.000 2.561 185 c HA 0.804 5.374 4.570 -0.000 0.000 0.319 185 c C -0.457 173.520 174.090 -0.189 0.000 1.198 185 c CA -0.690 55.537 56.329 -0.171 0.000 1.665 185 c CB 1.121 43.517 42.510 -0.190 0.000 2.258 185 c HN 0.814 nan 8.230 nan 0.000 0.493 186 S N 0.883 116.457 115.700 -0.211 0.000 2.569 186 S HA 0.717 5.187 4.470 -0.000 0.000 0.280 186 S C -3.406 171.044 174.600 -0.250 0.000 1.111 186 S CA -1.308 56.771 58.200 -0.202 0.000 0.887 186 S CB 1.394 64.514 63.200 -0.133 0.000 1.095 186 S HN 0.463 nan 8.310 nan 0.000 0.476 187 P HA 0.265 nan 4.420 nan 0.000 0.265 187 P C 0.110 177.335 177.300 -0.125 0.000 1.193 187 P CA -0.203 62.795 63.100 -0.170 0.000 0.765 187 P CB 0.475 32.173 31.700 -0.003 0.000 0.823 188 R N 1.402 121.831 120.500 -0.119 0.000 2.310 188 R HA 0.139 4.479 4.340 -0.000 0.000 0.199 188 R C -0.289 175.884 176.300 -0.212 0.000 0.891 188 R CA 0.564 56.561 56.100 -0.172 0.000 1.060 188 R CB 0.794 30.953 30.300 -0.234 0.000 1.188 188 R HN 0.362 nan 8.270 nan 0.000 0.607 189 T N 0.579 115.009 114.554 -0.207 0.000 3.583 189 T HA 0.387 4.737 4.350 -0.000 0.000 0.266 189 T C -0.377 174.053 174.700 -0.449 0.000 1.296 189 T CA -0.502 61.436 62.100 -0.269 0.000 1.668 189 T CB 1.306 70.012 68.868 -0.271 0.000 0.832 189 T HN 0.336 nan 8.240 nan 0.000 0.649 190 G N 0.921 109.552 108.800 -0.282 0.000 3.122 190 G HA2 0.848 4.808 3.960 -0.000 0.000 0.180 190 G HA3 0.848 4.808 3.960 -0.000 0.000 0.180 190 G C -0.802 173.954 174.900 -0.239 0.000 1.279 190 G CA -0.857 44.070 45.100 -0.289 0.000 0.987 190 G HN 0.433 nan 8.290 nan 0.000 0.589 191 L N -0.098 120.884 121.223 -0.400 0.000 2.334 191 L HA 0.394 4.734 4.340 -0.000 0.000 0.270 191 L C -0.625 175.860 176.870 -0.642 0.000 1.018 191 L CA -0.816 53.695 54.840 -0.547 0.000 0.811 191 L CB 1.821 43.381 42.059 -0.832 0.000 1.271 191 L HN 0.345 nan 8.230 nan 0.000 0.443 192 D N 0.675 120.823 120.400 -0.421 0.000 2.479 192 D HA 0.139 4.779 4.640 -0.000 0.000 0.218 192 D C 0.372 176.533 176.300 -0.232 0.000 1.131 192 D CA -0.240 53.613 54.000 -0.244 0.000 0.916 192 D CB 0.514 41.259 40.800 -0.092 0.000 1.022 192 D HN 0.230 nan 8.370 nan 0.000 0.515 193 F N 2.140 122.073 119.950 -0.028 0.000 2.771 193 F HA 0.072 4.599 4.527 0.000 0.000 0.299 193 F C 1.748 177.544 175.800 -0.006 0.000 1.177 193 F CA 0.295 58.277 58.000 -0.030 0.000 1.450 193 F CB -0.466 38.496 39.000 -0.064 0.000 1.114 193 F HN 0.382 nan 8.300 nan 0.000 0.587 194 N N -0.636 118.144 118.700 0.134 0.000 2.409 194 N HA -0.095 4.645 4.740 -0.000 0.000 0.174 194 N C 1.747 177.317 175.510 0.099 0.000 1.037 194 N CA 0.376 53.488 53.050 0.104 0.000 0.898 194 N CB 0.119 38.650 38.487 0.074 0.000 1.010 194 N HN 0.086 nan 8.380 nan 0.000 0.445 195 E N 0.110 120.361 120.200 0.085 0.000 2.162 195 E HA 0.121 4.471 4.350 -0.000 0.000 0.193 195 E C -0.215 176.444 176.600 0.099 0.000 0.953 195 E CA 0.667 57.133 56.400 0.110 0.000 0.849 195 E CB 0.342 30.108 29.700 0.111 0.000 0.810 195 E HN -0.000 nan 8.360 nan 0.000 0.470 196 M N 1.403 121.026 119.600 0.039 0.000 2.209 196 M HA 0.344 4.824 4.480 -0.000 0.000 0.355 196 M C -0.617 175.753 176.300 0.117 0.000 1.171 196 M CA -0.824 54.482 55.300 0.009 0.000 1.069 196 M CB 1.353 33.915 32.600 -0.064 0.000 1.622 196 M HN -0.189 nan 8.290 nan 0.000 0.459 197 V N 4.350 124.310 119.914 0.077 0.000 2.715 197 V HA 0.517 4.637 4.120 -0.000 0.000 0.310 197 V C -0.207 175.901 176.094 0.023 0.000 1.054 197 V CA -0.877 61.440 62.300 0.028 0.000 0.928 197 V CB 2.611 34.380 31.823 -0.091 0.000 1.007 197 V HN 0.710 nan 8.190 nan 0.000 0.437 198 L N 4.807 126.035 121.223 0.008 0.000 2.260 198 L HA 0.444 4.784 4.340 -0.000 0.000 0.289 198 L C -0.313 176.556 176.870 -0.002 0.000 1.057 198 L CA -0.107 54.764 54.840 0.053 0.000 0.811 198 L CB 0.951 43.058 42.059 0.079 0.000 1.184 198 L HN 0.393 nan 8.230 nan 0.000 0.429 199 L N 4.760 126.051 121.223 0.112 0.000 2.264 199 L HA 0.371 4.711 4.340 -0.000 0.000 0.289 199 L C -0.557 176.501 176.870 0.313 0.000 1.044 199 L CA -0.239 54.718 54.840 0.194 0.000 0.807 199 L CB 1.308 43.568 42.059 0.336 0.000 1.192 199 L HN 0.706 nan 8.230 nan 0.000 0.425 200 Q N 5.631 125.582 119.800 0.252 0.000 2.331 200 Q HA 0.479 4.819 4.340 -0.000 0.000 0.267 200 Q C -1.017 175.145 176.000 0.270 0.000 1.006 200 Q CA -0.309 55.632 55.803 0.229 0.000 0.818 200 Q CB 3.049 31.863 28.738 0.127 0.000 1.276 200 Q HN 0.610 nan 8.270 nan 0.000 0.450 201 M N 3.400 123.185 119.600 0.309 0.000 2.053 201 M HA 0.265 4.745 4.480 -0.000 0.000 0.297 201 M C -0.609 175.810 176.300 0.198 0.000 0.921 201 M CA -0.092 55.374 55.300 0.276 0.000 0.918 201 M CB 0.955 33.761 32.600 0.344 0.000 1.499 201 M HN 0.633 nan 8.290 nan 0.000 0.422 202 K N 0.545 121.032 120.400 0.145 0.000 1.751 202 K HA -0.245 4.074 4.320 -0.000 0.000 0.134 202 K C 0.287 176.924 176.600 0.062 0.000 1.167 202 K CA 2.051 58.399 56.287 0.101 0.000 0.330 202 K CB -0.986 31.579 32.500 0.109 0.000 0.663 202 K HN 0.908 nan 8.250 nan 0.000 0.817 203 D N 2.099 122.523 120.400 0.040 0.000 2.340 203 D HA 0.013 4.653 4.640 -0.000 0.000 0.220 203 D C 0.121 176.379 176.300 -0.069 0.000 1.039 203 D CA 0.810 54.805 54.000 -0.008 0.000 0.866 203 D CB 0.244 41.039 40.800 -0.008 0.000 0.913 203 D HN 0.114 nan 8.370 nan 0.000 0.523 204 K N 0.328 120.675 120.400 -0.089 0.000 2.238 204 K HA 0.788 5.108 4.320 -0.000 0.000 0.239 204 K C -0.549 175.816 176.600 -0.392 0.000 0.987 204 K CA -0.939 55.155 56.287 -0.321 0.000 0.857 204 K CB 2.435 34.667 32.500 -0.446 0.000 1.154 204 K HN 0.085 nan 8.250 nan 0.000 0.439 205 A N 0.886 123.293 122.820 -0.689 0.000 2.572 205 A HA 0.781 5.101 4.320 -0.000 0.000 0.295 205 A C -1.827 175.427 177.584 -0.549 0.000 1.072 205 A CA -0.820 50.983 52.037 -0.391 0.000 0.691 205 A CB 1.427 20.311 19.000 -0.193 0.000 1.291 205 A HN 0.582 nan 8.150 nan 0.000 0.404 206 W N 1.040 122.341 121.300 0.001 0.000 3.127 206 W HA 0.485 5.144 4.660 -0.001 0.000 0.330 206 W C -1.293 175.228 176.519 0.003 0.000 1.187 206 W CA -0.618 56.724 57.345 -0.006 0.000 1.198 206 W CB 1.920 31.376 29.460 -0.007 0.000 1.408 206 W HN 0.573 nan 8.180 nan 0.000 0.529 207 L N 3.155 124.511 121.223 0.221 0.000 2.276 207 L HA 0.493 4.833 4.340 -0.000 0.000 0.286 207 L C 0.231 177.132 176.870 0.053 0.000 1.061 207 L CA -0.598 54.322 54.840 0.132 0.000 0.807 207 L CB 0.875 42.999 42.059 0.109 0.000 1.177 207 L HN 0.175 nan 8.230 nan 0.000 0.429 208 V N -0.464 119.467 119.914 0.028 0.000 3.130 208 V HA 0.498 4.618 4.120 -0.000 0.000 0.310 208 V C -0.323 175.766 176.094 -0.009 0.000 1.158 208 V CA -1.017 61.268 62.300 -0.025 0.000 1.029 208 V CB 1.860 33.763 31.823 0.134 0.000 1.057 208 V HN 0.535 nan 8.190 nan 0.000 0.436 209 H N 1.668 120.819 119.070 0.135 0.000 2.764 209 H HA 0.310 4.866 4.556 -0.000 0.000 0.341 209 H C 1.120 176.631 175.328 0.306 0.000 1.072 209 H CA 0.757 56.915 56.048 0.184 0.000 1.444 209 H CB 1.538 31.389 29.762 0.148 0.000 1.458 209 H HN 0.761 nan 8.280 nan 0.000 0.572 210 R N 1.569 122.269 120.500 0.333 0.000 2.096 210 R HA -0.181 4.159 4.340 -0.000 0.000 0.240 210 R C 1.777 178.286 176.300 0.350 0.000 1.139 210 R CA 1.463 57.752 56.100 0.315 0.000 0.952 210 R CB 0.209 30.637 30.300 0.214 0.000 0.854 210 R HN 0.603 nan 8.270 nan 0.000 0.436 211 Q N -0.620 119.351 119.800 0.287 0.000 2.084 211 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 211 Q C 1.646 177.778 176.000 0.221 0.000 0.978 211 Q CA 1.596 57.522 55.803 0.204 0.000 0.844 211 Q CB -0.473 28.352 28.738 0.145 0.000 0.898 211 Q HN 0.485 nan 8.270 nan 0.000 0.426 212 W N 0.757 122.141 121.300 0.140 0.000 2.318 212 W HA -0.291 4.369 4.660 -0.001 0.000 0.313 212 W C 2.028 178.620 176.519 0.122 0.000 1.221 212 W CA 1.924 59.334 57.345 0.109 0.000 1.266 212 W CB -0.792 28.753 29.460 0.141 0.000 1.150 212 W HN 0.156 nan 8.180 nan 0.000 0.496 213 F N 0.863 120.919 119.950 0.176 0.000 2.095 213 F HA -0.209 4.317 4.527 -0.001 0.000 0.298 213 F C 2.054 177.822 175.800 -0.052 0.000 1.104 213 F CA 2.260 60.248 58.000 -0.019 0.000 1.232 213 F CB -0.850 38.298 39.000 0.247 0.000 0.987 213 F HN -0.148 nan 8.300 nan 0.000 0.475 214 L N -0.169 121.022 121.223 -0.054 0.000 2.362 214 L HA -0.154 4.186 4.340 -0.000 0.000 0.219 214 L C 1.164 177.884 176.870 -0.250 0.000 1.134 214 L CA 0.973 55.693 54.840 -0.201 0.000 0.807 214 L CB -0.601 41.425 42.059 -0.056 0.000 0.927 214 L HN 0.119 nan 8.230 nan 0.000 0.447 215 D N -0.387 119.857 120.400 -0.260 0.000 2.369 215 D HA 0.165 4.804 4.640 -0.000 0.000 0.211 215 D C 0.771 176.849 176.300 -0.370 0.000 1.077 215 D CA 0.041 53.890 54.000 -0.252 0.000 0.842 215 D CB 0.334 41.033 40.800 -0.169 0.000 0.947 215 D HN 0.183 nan 8.370 nan 0.000 0.509 216 L N 3.122 123.981 121.223 -0.607 0.000 2.578 216 L HA 0.017 4.357 4.340 -0.000 0.000 0.279 216 L C -1.551 175.023 176.870 -0.492 0.000 1.227 216 L CA -0.645 53.749 54.840 -0.744 0.000 0.900 216 L CB 0.064 41.401 42.059 -1.204 0.000 1.144 216 L HN -0.177 nan 8.230 nan 0.000 0.496 217 P HA 0.228 nan 4.420 nan 0.000 0.230 217 P C -0.858 176.371 177.300 -0.119 0.000 1.791 217 P CA 0.206 63.211 63.100 -0.158 0.000 1.020 217 P CB 0.068 31.697 31.700 -0.118 0.000 1.977 218 L N 1.880 123.052 121.223 -0.085 0.000 2.376 218 L HA 0.563 4.903 4.340 -0.000 0.000 0.258 218 L C -2.606 174.466 176.870 0.337 0.000 1.013 218 L CA -3.046 51.818 54.840 0.041 0.000 0.822 218 L CB 2.700 44.691 42.059 -0.114 0.000 1.388 218 L HN -0.146 nan 8.230 nan 0.000 0.413 219 P HA 0.079 nan 4.420 nan 0.000 0.271 219 P C -1.459 176.214 177.300 0.622 0.000 1.218 219 P CA -0.078 63.195 63.100 0.289 0.000 0.780 219 P CB 0.378 32.104 31.700 0.043 0.000 0.901 220 W N 2.405 123.950 121.300 0.407 0.000 3.042 220 W HA 0.703 5.363 4.660 -0.000 0.000 0.342 220 W C -2.581 173.978 176.519 0.068 0.000 1.240 220 W CA -1.014 56.499 57.345 0.281 0.000 1.166 220 W CB 0.587 29.931 29.460 -0.194 0.000 1.469 220 W HN 0.112 nan 8.180 nan 0.000 0.579 221 L N 2.486 123.761 121.223 0.088 0.000 2.409 221 L HA 0.470 4.810 4.340 -0.000 0.000 0.262 221 L C -2.019 174.927 176.870 0.128 0.000 0.992 221 L CA -2.301 52.406 54.840 -0.223 0.000 0.817 221 L CB 2.894 44.579 42.059 -0.623 0.000 1.350 221 L HN 0.039 nan 8.230 nan 0.000 0.411 222 P HA -0.010 nan 4.420 nan 0.000 0.269 222 P C 0.465 177.805 177.300 0.066 0.000 1.217 222 P CA -0.017 63.186 63.100 0.172 0.000 0.783 222 P CB 0.816 32.583 31.700 0.113 0.000 0.898 223 G N 1.486 110.328 108.800 0.069 0.000 2.440 223 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 223 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 223 G C 1.481 176.394 174.900 0.023 0.000 1.154 223 G CA 0.882 46.011 45.100 0.049 0.000 0.767 223 G HN 0.636 nan 8.290 nan 0.000 0.552 224 A N -0.071 122.757 122.820 0.014 0.000 2.238 224 A HA 0.171 4.490 4.320 -0.000 0.000 0.208 224 A C 1.025 178.597 177.584 -0.020 0.000 1.177 224 A CA 0.150 52.187 52.037 -0.000 0.000 0.804 224 A CB -0.222 18.779 19.000 0.002 0.000 0.823 224 A HN 0.386 nan 8.150 nan 0.000 0.482 225 D N -0.350 120.027 120.400 -0.039 0.000 2.458 225 D HA 0.029 4.669 4.640 -0.000 0.000 0.243 225 D C 0.759 177.017 176.300 -0.068 0.000 1.146 225 D CA 1.019 54.971 54.000 -0.081 0.000 0.877 225 D CB 1.022 41.731 40.800 -0.151 0.000 1.176 225 D HN 0.157 nan 8.370 nan 0.000 0.461 226 T N 2.417 116.932 114.554 -0.065 0.000 2.999 226 T HA -0.027 4.323 4.350 -0.000 0.000 0.247 226 T C 1.648 176.319 174.700 -0.047 0.000 1.012 226 T CA 0.441 62.516 62.100 -0.042 0.000 1.048 226 T CB 0.236 69.089 68.868 -0.025 0.000 1.020 226 T HN 0.435 nan 8.240 nan 0.000 0.478 227 Q N 0.647 120.405 119.800 -0.070 0.000 2.079 227 Q HA 0.118 4.458 4.340 -0.000 0.000 0.200 227 Q C 1.630 177.585 176.000 -0.076 0.000 0.974 227 Q CA 0.938 56.704 55.803 -0.062 0.000 0.840 227 Q CB -0.323 28.373 28.738 -0.070 0.000 0.898 227 Q HN 0.633 nan 8.270 nan 0.000 0.430 228 G N 1.248 109.940 108.800 -0.180 0.000 2.273 228 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.280 228 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.280 228 G C 0.612 175.405 174.900 -0.178 0.000 1.047 228 G CA 0.669 45.616 45.100 -0.256 0.000 0.869 228 G HN 0.493 nan 8.290 nan 0.000 0.502 229 S N -1.952 113.598 115.700 -0.251 0.000 2.663 229 S HA 0.141 4.611 4.470 -0.000 0.000 0.247 229 S C 0.785 175.344 174.600 -0.067 0.000 1.074 229 S CA 0.301 58.492 58.200 -0.016 0.000 0.955 229 S CB 0.243 63.471 63.200 0.047 0.000 0.901 229 S HN 0.196 nan 8.310 nan 0.000 0.505 230 N N 2.035 120.568 118.700 -0.278 0.000 2.994 230 N HA 0.251 4.991 4.740 -0.000 0.000 0.306 230 N C -1.297 174.028 175.510 -0.308 0.000 1.348 230 N CA -0.266 52.663 53.050 -0.202 0.000 1.109 230 N CB -0.520 37.865 38.487 -0.171 0.000 1.415 230 N HN 0.501 nan 8.380 nan 0.000 0.529 231 W N 0.812 121.994 121.300 -0.197 0.000 2.314 231 W HA 0.058 4.716 4.660 -0.002 0.000 0.339 231 W C 0.984 177.231 176.519 -0.454 0.000 1.293 231 W CA -0.196 56.956 57.345 -0.321 0.000 1.288 231 W CB 0.151 29.410 29.460 -0.335 0.000 1.186 231 W HN 0.075 nan 8.180 nan 0.000 0.566 232 I N 3.265 123.587 120.570 -0.413 0.000 2.440 232 I HA 0.043 4.213 4.170 -0.000 0.000 0.294 232 I C 0.438 176.344 176.117 -0.352 0.000 0.995 232 I CA -0.680 60.277 61.300 -0.571 0.000 1.306 232 I CB 1.016 38.281 38.000 -1.225 0.000 1.407 232 I HN 0.517 nan 8.210 nan 0.000 0.501 233 Q N 3.656 123.347 119.800 -0.183 0.000 2.470 233 Q HA -0.203 4.137 4.340 -0.000 0.000 0.294 233 Q C 0.652 176.603 176.000 -0.081 0.000 1.356 233 Q CA 0.329 56.105 55.803 -0.044 0.000 0.805 233 Q CB -1.112 27.694 28.738 0.113 0.000 1.157 233 Q HN 0.680 nan 8.270 nan 0.000 0.431 234 K N 0.787 121.058 120.400 -0.214 0.000 2.147 234 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 234 K C 1.536 178.087 176.600 -0.083 0.000 1.049 234 K CA 1.448 57.503 56.287 -0.386 0.000 0.936 234 K CB 0.019 32.130 32.500 -0.647 0.000 0.722 234 K HN 0.426 nan 8.250 nan 0.000 0.446 235 E N 0.830 121.031 120.200 0.002 0.000 2.463 235 E HA -0.147 4.202 4.350 -0.000 0.000 0.201 235 E C 1.463 178.103 176.600 0.068 0.000 1.045 235 E CA 1.411 57.859 56.400 0.080 0.000 0.872 235 E CB -0.775 28.991 29.700 0.109 0.000 0.797 235 E HN 0.435 nan 8.360 nan 0.000 0.538 236 T N -1.023 113.562 114.554 0.051 0.000 2.951 236 T HA 0.008 4.358 4.350 -0.000 0.000 0.268 236 T C 1.940 176.667 174.700 0.044 0.000 1.073 236 T CA 0.578 62.706 62.100 0.047 0.000 1.134 236 T CB -0.149 68.748 68.868 0.050 0.000 0.884 236 T HN 0.185 nan 8.240 nan 0.000 0.479 237 L N 0.241 121.507 121.223 0.072 0.000 2.672 237 L HA 0.385 4.725 4.340 -0.000 0.000 0.236 237 L C 0.065 176.968 176.870 0.054 0.000 1.092 237 L CA -0.184 54.697 54.840 0.068 0.000 0.887 237 L CB 0.678 42.807 42.059 0.116 0.000 1.168 237 L HN 0.110 nan 8.230 nan 0.000 0.502 238 V N -0.066 119.891 119.914 0.072 0.000 2.532 238 V HA 0.408 4.528 4.120 -0.000 0.000 0.295 238 V C -0.121 175.977 176.094 0.006 0.000 1.041 238 V CA -0.206 62.099 62.300 0.009 0.000 0.926 238 V CB 1.728 33.557 31.823 0.010 0.000 0.992 238 V HN 0.050 nan 8.190 nan 0.000 0.457 239 T N 4.643 119.154 114.554 -0.072 0.000 2.879 239 T HA 0.564 4.914 4.350 -0.000 0.000 0.290 239 T C -0.826 173.828 174.700 -0.078 0.000 0.993 239 T CA -0.187 61.919 62.100 0.009 0.000 0.975 239 T CB 0.783 69.663 68.868 0.020 0.000 0.981 239 T HN 0.266 nan 8.240 nan 0.000 0.439 240 F N 3.425 123.388 119.950 0.022 0.000 2.411 240 F HA 0.421 4.949 4.527 0.001 0.000 0.350 240 F C 1.178 176.989 175.800 0.020 0.000 1.114 240 F CA -0.867 57.144 58.000 0.019 0.000 1.135 240 F CB 0.854 39.867 39.000 0.021 0.000 1.120 240 F HN 0.128 nan 8.300 nan 0.000 0.495 241 K N 1.898 122.381 120.400 0.137 0.000 2.120 241 K HA 0.140 4.460 4.320 -0.000 0.000 0.245 241 K C -0.079 176.606 176.600 0.143 0.000 1.024 241 K CA -0.570 55.780 56.287 0.105 0.000 0.906 241 K CB 0.372 32.902 32.500 0.050 0.000 1.051 241 K HN 0.477 nan 8.250 nan 0.000 0.491 242 N N 2.435 121.217 118.700 0.136 0.000 2.454 242 N HA 0.073 4.813 4.740 -0.000 0.000 0.260 242 N C -2.368 173.270 175.510 0.214 0.000 1.218 242 N CA -0.864 52.274 53.050 0.147 0.000 0.904 242 N CB -0.171 38.389 38.487 0.122 0.000 1.065 242 N HN 0.166 nan 8.380 nan 0.000 0.462 243 P HA 0.096 nan 4.420 nan 0.000 0.268 243 P C -0.340 177.136 177.300 0.292 0.000 1.205 243 P CA 0.361 63.576 63.100 0.191 0.000 0.771 243 P CB 0.522 32.288 31.700 0.110 0.000 0.858 244 H N 0.418 119.509 119.070 0.036 0.000 2.585 244 H HA 0.511 5.067 4.556 0.001 0.000 0.338 244 H C 1.494 176.837 175.328 0.025 0.000 1.295 244 H CA -0.309 55.757 56.048 0.030 0.000 1.356 244 H CB 0.249 30.028 29.762 0.028 0.000 1.736 244 H HN 0.358 nan 8.280 nan 0.000 0.629 245 A N 0.515 123.411 122.820 0.128 0.000 1.884 245 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 245 A C 1.271 178.894 177.584 0.065 0.000 1.197 245 A CA 2.247 54.327 52.037 0.070 0.000 0.637 245 A CB -0.274 18.755 19.000 0.047 0.000 0.827 245 A HN 0.643 nan 8.150 nan 0.000 0.450 246 K N -1.226 119.219 120.400 0.074 0.000 2.483 246 K HA 0.113 4.433 4.320 -0.000 0.000 0.206 246 K C -0.677 175.951 176.600 0.048 0.000 1.086 246 K CA -0.087 56.230 56.287 0.050 0.000 1.052 246 K CB 0.793 33.315 32.500 0.036 0.000 0.904 246 K HN 0.520 nan 8.250 nan 0.000 0.557 247 K N 0.674 121.112 120.400 0.063 0.000 2.509 247 K HA 0.378 4.698 4.320 -0.000 0.000 0.266 247 K C -1.480 175.132 176.600 0.020 0.000 0.987 247 K CA -0.777 55.528 56.287 0.029 0.000 0.868 247 K CB 2.062 34.561 32.500 -0.002 0.000 1.421 247 K HN -0.050 nan 8.250 nan 0.000 0.444 248 Q N 0.957 120.756 119.800 -0.003 0.000 2.327 248 Q HA 0.273 4.613 4.340 -0.000 0.000 0.265 248 Q C -1.659 174.336 176.000 -0.009 0.000 0.993 248 Q CA -0.489 55.319 55.803 0.007 0.000 0.885 248 Q CB 2.041 30.839 28.738 0.101 0.000 1.379 248 Q HN 0.612 nan 8.270 nan 0.000 0.408 249 D N 1.944 122.312 120.400 -0.054 0.000 2.225 249 D HA 0.468 5.107 4.640 -0.000 0.000 0.249 249 D C -0.687 175.566 176.300 -0.079 0.000 1.052 249 D CA -0.202 53.757 54.000 -0.068 0.000 0.909 249 D CB 1.985 42.728 40.800 -0.095 0.000 1.186 249 D HN 0.297 nan 8.370 nan 0.000 0.431 250 V N 1.426 121.247 119.914 -0.156 0.000 2.487 250 V HA 0.421 4.541 4.120 -0.000 0.000 0.298 250 V C -0.000 175.957 176.094 -0.228 0.000 1.028 250 V CA -0.853 61.252 62.300 -0.326 0.000 0.860 250 V CB 2.024 33.548 31.823 -0.499 0.000 0.991 250 V HN 0.286 nan 8.190 nan 0.000 0.427 251 V N 5.932 125.722 119.914 -0.206 0.000 2.864 251 V HA 0.857 4.977 4.120 -0.000 0.000 0.314 251 V C -0.673 175.343 176.094 -0.130 0.000 1.073 251 V CA -0.370 61.848 62.300 -0.137 0.000 0.956 251 V CB 2.517 34.288 31.823 -0.087 0.000 1.023 251 V HN 0.864 nan 8.190 nan 0.000 0.435 252 V N 3.587 123.437 119.914 -0.108 0.000 2.914 252 V HA 0.676 4.796 4.120 -0.000 0.000 0.314 252 V C -0.438 175.612 176.094 -0.073 0.000 1.084 252 V CA -1.082 61.163 62.300 -0.091 0.000 0.963 252 V CB 1.481 33.227 31.823 -0.127 0.000 1.025 252 V HN 0.725 nan 8.190 nan 0.000 0.432 253 L N 2.678 123.869 121.223 -0.054 0.000 2.476 253 L HA 0.600 4.940 4.340 -0.000 0.000 0.264 253 L C 1.271 178.103 176.870 -0.063 0.000 1.224 253 L CA 1.640 56.453 54.840 -0.046 0.000 0.821 253 L CB 0.269 42.309 42.059 -0.032 0.000 1.101 253 L HN 1.097 nan 8.230 nan 0.000 0.488 254 G N -0.344 108.425 108.800 -0.052 0.000 2.543 254 G HA2 0.304 4.263 3.960 -0.000 0.000 0.290 254 G HA3 0.304 4.263 3.960 -0.000 0.000 0.290 254 G C -0.387 174.481 174.900 -0.054 0.000 1.310 254 G CA -0.386 44.681 45.100 -0.056 0.000 1.025 254 G HN 0.607 nan 8.290 nan 0.000 0.502 255 S N -0.720 114.951 115.700 -0.048 0.000 2.575 255 S HA 0.010 4.480 4.470 -0.000 0.000 0.295 255 S C 0.921 175.510 174.600 -0.018 0.000 1.267 255 S CA -0.080 58.098 58.200 -0.036 0.000 1.074 255 S CB 0.465 63.653 63.200 -0.019 0.000 0.829 255 S HN 0.445 nan 8.310 nan 0.000 0.497 256 Q N 3.204 122.992 119.800 -0.019 0.000 2.247 256 Q HA 0.093 4.433 4.340 -0.000 0.000 0.205 256 Q C 1.485 177.493 176.000 0.013 0.000 0.896 256 Q CA 0.106 55.901 55.803 -0.013 0.000 0.950 256 Q CB 0.032 28.748 28.738 -0.037 0.000 1.054 256 Q HN 0.905 nan 8.270 nan 0.000 0.482 257 E N 0.382 120.609 120.200 0.045 0.000 2.058 257 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 257 E C 1.748 178.464 176.600 0.193 0.000 0.997 257 E CA 1.321 57.788 56.400 0.111 0.000 0.801 257 E CB -0.003 29.781 29.700 0.140 0.000 0.746 257 E HN 0.448 nan 8.360 nan 0.000 0.450 258 G N 0.597 109.481 108.800 0.140 0.000 2.421 258 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 258 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 258 G C 1.662 176.625 174.900 0.106 0.000 1.171 258 G CA 1.014 46.194 45.100 0.135 0.000 0.775 258 G HN 0.423 nan 8.290 nan 0.000 0.543 259 A N 0.349 123.200 122.820 0.051 0.000 1.940 259 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 259 A C 2.429 180.020 177.584 0.012 0.000 1.176 259 A CA 2.010 54.062 52.037 0.024 0.000 0.631 259 A CB -0.325 18.674 19.000 -0.001 0.000 0.814 259 A HN 0.304 nan 8.150 nan 0.000 0.446 260 M N -0.837 118.753 119.600 -0.017 0.000 2.132 260 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 260 M C 2.001 178.195 176.300 -0.177 0.000 1.065 260 M CA 1.382 56.626 55.300 -0.093 0.000 1.122 260 M CB -1.657 30.852 32.600 -0.152 0.000 1.365 260 M HN 0.525 nan 8.290 nan 0.000 0.411 261 H N -0.444 118.565 119.070 -0.102 0.000 2.352 261 H HA -0.096 4.460 4.556 -0.001 0.000 0.299 261 H C 1.966 177.240 175.328 -0.091 0.000 1.097 261 H CA 2.076 58.052 56.048 -0.121 0.000 1.311 261 H CB -0.372 29.380 29.762 -0.016 0.000 1.377 261 H HN 0.345 nan 8.280 nan 0.000 0.504 262 T N 0.732 115.329 114.554 0.073 0.000 2.708 262 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 262 T C 2.274 176.978 174.700 0.007 0.000 1.037 262 T CA 1.194 63.317 62.100 0.038 0.000 1.146 262 T CB -0.405 68.486 68.868 0.039 0.000 0.865 262 T HN 0.441 nan 8.240 nan 0.000 0.435 263 A N 0.873 123.704 122.820 0.017 0.000 2.070 263 A HA 0.094 4.414 4.320 -0.000 0.000 0.220 263 A C 2.012 179.566 177.584 -0.050 0.000 1.159 263 A CA 1.008 53.088 52.037 0.072 0.000 0.656 263 A CB -0.646 18.489 19.000 0.226 0.000 0.800 263 A HN 0.513 nan 8.150 nan 0.000 0.453 264 L N 0.337 121.450 121.223 -0.183 0.000 2.592 264 L HA -0.023 4.317 4.340 -0.000 0.000 0.227 264 L C 2.474 179.204 176.870 -0.233 0.000 1.127 264 L CA 0.675 55.286 54.840 -0.382 0.000 0.884 264 L CB -0.607 40.966 42.059 -0.810 0.000 1.065 264 L HN 0.607 nan 8.230 nan 0.000 0.457 265 T N -2.187 112.302 114.554 -0.107 0.000 2.602 265 T HA -0.301 4.049 4.350 -0.000 0.000 0.264 265 T C 1.792 176.486 174.700 -0.009 0.000 1.085 265 T CA 1.885 63.970 62.100 -0.026 0.000 1.164 265 T CB -0.984 67.878 68.868 -0.011 0.000 0.860 265 T HN 0.437 nan 8.240 nan 0.000 0.442 266 G N 1.484 110.258 108.800 -0.044 0.000 2.683 266 G HA2 0.472 4.432 3.960 -0.000 0.000 0.213 266 G HA3 0.472 4.432 3.960 -0.000 0.000 0.213 266 G C 0.660 175.557 174.900 -0.004 0.000 1.142 266 G CA 0.177 45.268 45.100 -0.015 0.000 0.793 266 G HN 0.980 nan 8.290 nan 0.000 0.534 267 A N 0.679 123.469 122.820 -0.050 0.000 2.561 267 A HA 0.408 4.728 4.320 -0.000 0.000 0.234 267 A C 0.762 178.441 177.584 0.159 0.000 1.055 267 A CA 0.322 52.357 52.037 -0.003 0.000 0.756 267 A CB -0.060 18.876 19.000 -0.107 0.000 0.986 267 A HN 0.166 nan 8.150 nan 0.000 0.505 268 T N 2.627 117.254 114.554 0.121 0.000 2.834 268 T HA 0.231 4.581 4.350 -0.000 0.000 0.298 268 T C 0.262 175.051 174.700 0.148 0.000 0.966 268 T CA 0.283 62.448 62.100 0.109 0.000 1.141 268 T CB 0.272 69.173 68.868 0.054 0.000 0.905 268 T HN 0.699 nan 8.240 nan 0.000 0.535 269 E N 2.350 122.583 120.200 0.055 0.000 2.249 269 E HA 0.400 4.750 4.350 -0.000 0.000 0.280 269 E C -0.864 175.615 176.600 -0.203 0.000 1.016 269 E CA -0.699 55.597 56.400 -0.173 0.000 0.830 269 E CB 0.514 30.086 29.700 -0.213 0.000 1.081 269 E HN 0.347 nan 8.360 nan 0.000 0.395 270 I N 3.547 123.941 120.570 -0.293 0.000 2.441 270 I HA 0.111 4.281 4.170 -0.000 0.000 0.295 270 I C -0.304 175.624 176.117 -0.316 0.000 0.994 270 I CA -0.472 60.656 61.300 -0.286 0.000 1.144 270 I CB 1.822 39.648 38.000 -0.289 0.000 1.314 270 I HN 0.473 nan 8.210 nan 0.000 0.445 271 Q N 6.029 125.657 119.800 -0.286 0.000 2.261 271 Q HA 0.695 5.035 4.340 -0.000 0.000 0.252 271 Q C -1.177 174.682 176.000 -0.234 0.000 0.915 271 Q CA -0.440 55.220 55.803 -0.239 0.000 0.915 271 Q CB 1.615 30.239 28.738 -0.191 0.000 1.204 271 Q HN 0.536 nan 8.270 nan 0.000 0.421 272 M N 1.977 121.465 119.600 -0.187 0.000 2.578 272 M HA 0.362 4.842 4.480 -0.000 0.000 0.321 272 M C -0.618 175.617 176.300 -0.108 0.000 1.182 272 M CA -0.868 54.344 55.300 -0.148 0.000 0.965 272 M CB 2.400 34.925 32.600 -0.125 0.000 1.694 272 M HN 0.910 nan 8.290 nan 0.000 0.461 273 S N 0.098 115.746 115.700 -0.086 0.000 2.060 273 S HA 0.342 4.812 4.470 -0.000 0.000 0.156 273 S C -0.162 174.411 174.600 -0.044 0.000 1.690 273 S CA -0.433 57.730 58.200 -0.062 0.000 1.238 273 S CB -0.019 63.147 63.200 -0.058 0.000 1.150 273 S HN 0.943 nan 8.310 nan 0.000 0.437 274 S N 0.449 116.125 115.700 -0.040 0.000 3.341 274 S HA 0.024 4.494 4.470 -0.000 0.000 0.414 274 S C 1.334 175.922 174.600 -0.021 0.000 0.869 274 S CA 0.620 58.804 58.200 -0.026 0.000 1.349 274 S CB -1.983 61.206 63.200 -0.019 0.000 0.938 274 S HN 2.655 nan 8.310 nan 0.000 0.615 275 G N 1.369 110.157 108.800 -0.021 0.000 2.199 275 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.254 275 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.254 275 G C -0.164 174.725 174.900 -0.019 0.000 0.982 275 G CA 0.170 45.262 45.100 -0.014 0.000 0.632 275 G HN 1.137 nan 8.290 nan 0.000 0.529 276 N N -0.303 118.379 118.700 -0.029 0.000 2.225 276 N HA 0.702 5.442 4.740 -0.000 0.000 0.298 276 N C -0.897 174.580 175.510 -0.056 0.000 1.076 276 N CA -0.461 52.573 53.050 -0.027 0.000 0.792 276 N CB 1.918 40.393 38.487 -0.020 0.000 1.498 276 N HN 0.120 nan 8.380 nan 0.000 0.474 277 L N 0.908 122.100 121.223 -0.051 0.000 2.331 277 L HA 0.575 4.915 4.340 -0.000 0.000 0.275 277 L C -0.032 176.697 176.870 -0.235 0.000 1.022 277 L CA -0.463 54.263 54.840 -0.189 0.000 0.812 277 L CB 1.160 43.052 42.059 -0.278 0.000 1.257 277 L HN 0.288 nan 8.230 nan 0.000 0.435 278 L N 2.509 123.508 121.223 -0.374 0.000 2.295 278 L HA 0.559 4.898 4.340 -0.000 0.000 0.285 278 L C -0.901 175.685 176.870 -0.474 0.000 1.035 278 L CA -0.154 54.524 54.840 -0.269 0.000 0.806 278 L CB 0.955 42.903 42.059 -0.185 0.000 1.214 278 L HN 0.388 nan 8.230 nan 0.000 0.426 279 F N -0.261 119.659 119.950 -0.049 0.000 2.598 279 F HA 0.403 4.930 4.527 0.000 0.000 0.327 279 F C 0.525 176.307 175.800 -0.030 0.000 1.057 279 F CA -0.789 57.212 58.000 0.002 0.000 0.957 279 F CB 1.850 40.892 39.000 0.068 0.000 1.278 279 F HN 0.168 nan 8.300 nan 0.000 0.484 280 T N 1.535 116.245 114.554 0.261 0.000 2.794 280 T HA 0.474 4.824 4.350 -0.000 0.000 0.304 280 T C 0.353 175.304 174.700 0.417 0.000 0.973 280 T CA -0.532 61.694 62.100 0.211 0.000 0.972 280 T CB 0.063 69.092 68.868 0.269 0.000 0.952 280 T HN 0.798 nan 8.240 nan 0.000 0.509 281 G N 1.448 110.610 108.800 0.605 0.000 2.502 281 G HA2 0.554 4.514 3.960 -0.000 0.000 0.305 281 G HA3 0.554 4.514 3.960 -0.000 0.000 0.305 281 G C -1.176 173.917 174.900 0.322 0.000 1.190 281 G CA -0.462 44.926 45.100 0.480 0.000 0.933 281 G HN 0.778 nan 8.290 nan 0.000 0.503 282 H N -0.799 118.351 119.070 0.134 0.000 3.042 282 H HA 0.493 5.048 4.556 -0.000 0.000 0.345 282 H C -0.984 174.276 175.328 -0.112 0.000 1.052 282 H CA -0.699 55.334 56.048 -0.026 0.000 1.311 282 H CB 1.431 31.163 29.762 -0.049 0.000 1.810 282 H HN 0.356 nan 8.280 nan 0.000 0.505 283 L N 3.352 124.616 121.223 0.068 0.000 2.323 283 L HA 0.513 4.853 4.340 -0.000 0.000 0.265 283 L C -0.691 176.150 176.870 -0.048 0.000 1.012 283 L CA -1.108 53.660 54.840 -0.119 0.000 0.820 283 L CB 1.937 43.833 42.059 -0.272 0.000 1.334 283 L HN 0.380 nan 8.230 nan 0.000 0.427 284 K N 1.354 121.682 120.400 -0.121 0.000 2.376 284 K HA 0.560 4.880 4.320 -0.000 0.000 0.257 284 K C -1.775 174.741 176.600 -0.141 0.000 0.939 284 K CA -0.303 55.919 56.287 -0.108 0.000 0.809 284 K CB 1.516 33.949 32.500 -0.111 0.000 1.121 284 K HN 0.667 nan 8.250 nan 0.000 0.425 285 c N 3.095 121.607 118.600 -0.147 0.000 2.634 285 c HA 0.618 5.187 4.570 -0.000 0.000 0.313 285 c C -0.495 173.483 174.090 -0.185 0.000 1.198 285 c CA -0.976 55.248 56.329 -0.176 0.000 1.605 285 c CB 1.572 43.960 42.510 -0.203 0.000 2.196 285 c HN 0.885 nan 8.230 nan 0.000 0.486 286 R N 1.919 122.301 120.500 -0.196 0.000 2.494 286 R HA 0.812 5.152 4.340 -0.000 0.000 0.305 286 R C -1.720 174.446 176.300 -0.223 0.000 0.959 286 R CA -0.298 55.675 56.100 -0.211 0.000 0.864 286 R CB 0.301 30.445 30.300 -0.261 0.000 1.159 286 R HN 0.779 nan 8.270 nan 0.000 0.446 287 L N 4.758 125.862 121.223 -0.198 0.000 2.329 287 L HA 0.644 4.984 4.340 -0.000 0.000 0.279 287 L C 0.171 176.988 176.870 -0.089 0.000 1.014 287 L CA -0.849 53.897 54.840 -0.157 0.000 0.814 287 L CB 1.930 43.877 42.059 -0.187 0.000 1.257 287 L HN 0.502 nan 8.230 nan 0.000 0.424 288 R N 5.067 125.532 120.500 -0.058 0.000 2.439 288 R HA 0.743 5.083 4.340 -0.000 0.000 0.310 288 R C -0.770 175.605 176.300 0.125 0.000 0.955 288 R CA -0.543 55.591 56.100 0.057 0.000 0.853 288 R CB 2.254 32.521 30.300 -0.055 0.000 1.171 288 R HN 0.694 nan 8.270 nan 0.000 0.449 289 M N -0.848 118.872 119.600 0.200 0.000 2.716 289 M HA 0.516 4.996 4.480 -0.000 0.000 0.278 289 M C -1.193 175.204 176.300 0.161 0.000 1.281 289 M CA -1.171 54.229 55.300 0.167 0.000 0.814 289 M CB 1.527 34.236 32.600 0.182 0.000 1.719 289 M HN 0.146 nan 8.290 nan 0.000 0.457 290 D N 2.324 122.801 120.400 0.128 0.000 2.419 290 D HA 0.035 4.675 4.640 -0.000 0.000 0.236 290 D C -0.447 175.898 176.300 0.075 0.000 1.165 290 D CA 0.292 54.345 54.000 0.087 0.000 0.882 290 D CB 0.795 41.630 40.800 0.060 0.000 1.201 290 D HN 0.508 nan 8.370 nan 0.000 0.443 291 K N 1.920 122.348 120.400 0.046 0.000 2.405 291 K HA 0.026 4.346 4.320 -0.000 0.000 0.273 291 K C -0.947 175.669 176.600 0.026 0.000 1.116 291 K CA 0.554 56.859 56.287 0.031 0.000 1.155 291 K CB -0.132 32.374 32.500 0.009 0.000 0.858 291 K HN 0.326 nan 8.250 nan 0.000 0.477 292 L N 3.875 125.120 121.223 0.037 0.000 2.513 292 L HA 0.181 4.521 4.340 -0.000 0.000 0.261 292 L C -0.781 176.096 176.870 0.010 0.000 0.945 292 L CA -0.855 53.989 54.840 0.006 0.000 0.848 292 L CB 2.176 44.229 42.059 -0.009 0.000 1.334 292 L HN 0.631 nan 8.230 nan 0.000 0.407 293 Q N 3.472 123.274 119.800 0.003 0.000 2.307 293 Q HA 0.491 4.831 4.340 -0.000 0.000 0.259 293 Q C -1.323 174.618 176.000 -0.098 0.000 0.998 293 Q CA -0.244 55.581 55.803 0.036 0.000 0.923 293 Q CB 0.796 29.567 28.738 0.054 0.000 1.196 293 Q HN 0.523 nan 8.270 nan 0.000 0.416 294 L N 3.166 124.163 121.223 -0.377 0.000 2.387 294 L HA 0.454 4.793 4.340 -0.000 0.000 0.266 294 L C 0.031 176.697 176.870 -0.341 0.000 1.059 294 L CA -0.811 53.668 54.840 -0.601 0.000 0.801 294 L CB 1.114 42.424 42.059 -1.248 0.000 1.223 294 L HN 0.573 nan 8.230 nan 0.000 0.456 295 K N 0.777 121.060 120.400 -0.195 0.000 2.262 295 K HA 0.424 4.744 4.320 -0.000 0.000 0.282 295 K C -0.263 176.362 176.600 0.042 0.000 1.066 295 K CA -0.363 55.909 56.287 -0.026 0.000 0.901 295 K CB 1.095 33.586 32.500 -0.016 0.000 1.089 295 K HN 0.727 nan 8.250 nan 0.000 0.476 296 G N 3.280 112.179 108.800 0.166 0.000 2.412 296 G HA2 0.532 4.491 3.960 -0.000 0.000 0.318 296 G HA3 0.532 4.491 3.960 -0.000 0.000 0.318 296 G C -1.298 173.631 174.900 0.048 0.000 1.146 296 G CA -0.766 44.447 45.100 0.189 0.000 0.882 296 G HN 0.603 nan 8.290 nan 0.000 0.501 297 M N 1.157 120.756 119.600 -0.003 0.000 2.395 297 M HA 0.611 5.091 4.480 -0.000 0.000 0.307 297 M C -0.470 175.697 176.300 -0.222 0.000 1.091 297 M CA -0.501 54.697 55.300 -0.170 0.000 0.919 297 M CB 2.403 34.849 32.600 -0.256 0.000 1.662 297 M HN 0.441 nan 8.290 nan 0.000 0.440 298 S N 3.523 119.044 115.700 -0.300 0.000 2.552 298 S HA 0.685 5.155 4.470 -0.000 0.000 0.314 298 S C -1.810 172.630 174.600 -0.266 0.000 1.099 298 S CA -0.392 57.699 58.200 -0.182 0.000 1.070 298 S CB 0.420 63.576 63.200 -0.073 0.000 0.998 298 S HN 0.575 nan 8.310 nan 0.000 0.474 299 Y N 2.036 122.345 120.300 0.016 0.000 2.361 299 Y HA 0.471 5.021 4.550 -0.000 0.000 0.332 299 Y C 1.047 176.951 175.900 0.008 0.000 1.101 299 Y CA -0.551 57.555 58.100 0.010 0.000 1.137 299 Y CB 1.532 39.995 38.460 0.005 0.000 1.207 299 Y HN 0.491 nan 8.280 nan 0.000 0.463 300 S N 3.372 119.171 115.700 0.165 0.000 2.617 300 S HA 0.348 4.818 4.470 -0.000 0.000 0.269 300 S C -0.067 174.585 174.600 0.087 0.000 1.292 300 S CA -0.853 57.406 58.200 0.097 0.000 1.010 300 S CB 0.386 63.629 63.200 0.071 0.000 0.944 300 S HN 0.414 nan 8.310 nan 0.000 0.536 301 M N 1.648 121.287 119.600 0.065 0.000 2.228 301 M HA 0.150 4.630 4.480 -0.000 0.000 0.351 301 M C -0.074 176.255 176.300 0.047 0.000 1.233 301 M CA -0.347 54.986 55.300 0.055 0.000 1.129 301 M CB -0.631 32.003 32.600 0.056 0.000 1.604 301 M HN 0.582 nan 8.290 nan 0.000 0.457 302 c N 2.965 121.580 118.600 0.025 0.000 2.662 302 c HA 0.226 4.796 4.570 -0.000 0.000 0.420 302 c C 1.983 176.147 174.090 0.123 0.000 1.314 302 c CA -0.124 56.194 56.329 -0.018 0.000 1.963 302 c CB -0.100 42.266 42.510 -0.241 0.000 2.686 302 c HN 0.980 nan 8.230 nan 0.000 0.609 303 T N -0.424 114.228 114.554 0.165 0.000 3.010 303 T HA 0.251 4.601 4.350 -0.000 0.000 0.257 303 T C 0.827 175.633 174.700 0.177 0.000 1.020 303 T CA 0.437 62.630 62.100 0.155 0.000 0.938 303 T CB 0.061 68.993 68.868 0.105 0.000 1.049 303 T HN 0.809 nan 8.240 nan 0.000 0.522 304 G N 1.727 110.692 108.800 0.275 0.000 2.535 304 G HA2 0.526 4.486 3.960 -0.000 0.000 0.282 304 G HA3 0.526 4.486 3.960 -0.000 0.000 0.282 304 G C -0.576 174.354 174.900 0.051 0.000 1.350 304 G CA -0.967 44.182 45.100 0.082 0.000 1.039 304 G HN 0.692 nan 8.290 nan 0.000 0.509 305 K N -1.618 118.695 120.400 -0.146 0.000 2.098 305 K HA 0.629 4.949 4.320 -0.000 0.000 0.258 305 K C -1.335 175.155 176.600 -0.183 0.000 0.973 305 K CA -0.524 55.736 56.287 -0.045 0.000 0.898 305 K CB 1.252 33.731 32.500 -0.034 0.000 1.057 305 K HN 0.195 nan 8.250 nan 0.000 0.447 306 F N 0.728 120.736 119.950 0.096 0.000 2.523 306 F HA 0.479 5.006 4.527 -0.000 0.000 0.329 306 F C 0.206 176.039 175.800 0.056 0.000 1.061 306 F CA -0.614 57.453 58.000 0.113 0.000 0.967 306 F CB 2.153 41.240 39.000 0.145 0.000 1.218 306 F HN 0.506 nan 8.300 nan 0.000 0.480 307 K N 1.364 121.906 120.400 0.236 0.000 2.324 307 K HA 0.609 4.929 4.320 -0.000 0.000 0.253 307 K C -1.619 175.068 176.600 0.146 0.000 0.932 307 K CA -0.632 55.738 56.287 0.138 0.000 0.799 307 K CB 1.855 34.396 32.500 0.069 0.000 1.154 307 K HN 0.472 nan 8.250 nan 0.000 0.425 308 V N 5.053 125.031 119.914 0.106 0.000 2.470 308 V HA 0.003 4.123 4.120 -0.000 0.000 0.276 308 V C 1.155 177.288 176.094 0.065 0.000 1.040 308 V CA -0.107 62.243 62.300 0.084 0.000 1.008 308 V CB 1.167 33.029 31.823 0.066 0.000 0.990 308 V HN 0.727 nan 8.190 nan 0.000 0.477 309 V N 4.227 124.177 119.914 0.061 0.000 2.374 309 V HA 0.112 4.232 4.120 -0.000 0.000 0.241 309 V C 0.825 176.939 176.094 0.033 0.000 1.034 309 V CA 1.051 63.378 62.300 0.046 0.000 1.037 309 V CB -0.095 31.756 31.823 0.047 0.000 0.682 309 V HN 0.791 nan 8.190 nan 0.000 0.463 310 K N 0.470 120.886 120.400 0.027 0.000 2.471 310 K HA 0.382 4.702 4.320 -0.000 0.000 0.252 310 K C -0.586 176.020 176.600 0.010 0.000 0.938 310 K CA -0.540 55.757 56.287 0.016 0.000 0.796 310 K CB 2.076 34.579 32.500 0.005 0.000 1.161 310 K HN 0.107 nan 8.250 nan 0.000 0.425 311 E N 2.255 122.466 120.200 0.019 0.000 2.442 311 E HA 0.037 4.387 4.350 -0.000 0.000 0.260 311 E C -0.294 176.289 176.600 -0.027 0.000 1.148 311 E CA 0.160 56.572 56.400 0.020 0.000 0.976 311 E CB 0.411 30.143 29.700 0.054 0.000 0.967 311 E HN 0.452 nan 8.360 nan 0.000 0.454 312 I N 1.805 122.333 120.570 -0.070 0.000 2.906 312 I HA -0.033 4.137 4.170 -0.000 0.000 0.301 312 I C 0.140 176.106 176.117 -0.250 0.000 1.221 312 I CA 0.669 61.811 61.300 -0.264 0.000 1.435 312 I CB -0.163 37.527 38.000 -0.515 0.000 1.345 312 I HN 0.352 nan 8.210 nan 0.000 0.558 313 A N 6.772 129.441 122.820 -0.250 0.000 2.435 313 A HA 0.539 4.859 4.320 -0.000 0.000 0.304 313 A C -0.542 176.943 177.584 -0.165 0.000 1.064 313 A CA -0.756 51.203 52.037 -0.128 0.000 0.727 313 A CB 1.077 20.043 19.000 -0.057 0.000 1.284 313 A HN 0.697 nan 8.150 nan 0.000 0.415 314 E N 1.018 121.186 120.200 -0.052 0.000 2.366 314 E HA 0.387 4.737 4.350 -0.000 0.000 0.266 314 E C 0.496 177.037 176.600 -0.099 0.000 1.051 314 E CA -0.012 56.356 56.400 -0.053 0.000 0.884 314 E CB 0.969 30.707 29.700 0.063 0.000 1.006 314 E HN 0.767 nan 8.360 nan 0.000 0.417 315 T N -0.406 114.040 114.554 -0.179 0.000 2.849 315 T HA 0.079 4.429 4.350 -0.000 0.000 0.276 315 T C 0.993 175.548 174.700 -0.242 0.000 0.971 315 T CA -0.535 61.396 62.100 -0.281 0.000 0.949 315 T CB 0.825 69.333 68.868 -0.600 0.000 1.093 315 T HN 0.415 nan 8.240 nan 0.000 0.545 316 Q N 0.163 119.825 119.800 -0.230 0.000 2.369 316 Q HA -0.037 4.303 4.340 -0.000 0.000 0.206 316 Q C 0.929 176.925 176.000 -0.006 0.000 0.963 316 Q CA 0.882 56.659 55.803 -0.044 0.000 0.894 316 Q CB -0.154 28.651 28.738 0.111 0.000 0.965 316 Q HN 0.802 nan 8.270 nan 0.000 0.475 317 H N -2.361 116.726 119.070 0.028 0.000 2.505 317 H HA 0.417 4.973 4.556 -0.000 0.000 0.260 317 H C 0.537 175.858 175.328 -0.011 0.000 1.232 317 H CA 0.022 56.069 56.048 -0.002 0.000 0.991 317 H CB 0.077 29.837 29.762 -0.003 0.000 1.729 317 H HN 0.250 nan 8.280 nan 0.000 0.561 318 G N 1.684 110.473 108.800 -0.018 0.000 2.179 318 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.257 318 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.257 318 G C 0.364 175.244 174.900 -0.035 0.000 1.010 318 G CA 0.912 46.006 45.100 -0.009 0.000 0.736 318 G HN 0.898 nan 8.290 nan 0.000 0.513 319 T N -2.073 112.428 114.554 -0.089 0.000 2.807 319 T HA 0.831 5.181 4.350 -0.000 0.000 0.277 319 T C 0.230 174.841 174.700 -0.149 0.000 1.006 319 T CA -0.447 61.601 62.100 -0.086 0.000 1.006 319 T CB 2.540 71.398 68.868 -0.016 0.000 1.274 319 T HN 1.385 nan 8.240 nan 0.000 0.569 320 I N -1.925 118.541 120.570 -0.174 0.000 2.934 320 I HA 0.897 5.067 4.170 -0.000 0.000 0.306 320 I C -1.631 174.367 176.117 -0.198 0.000 1.110 320 I CA -1.532 59.615 61.300 -0.255 0.000 1.019 320 I CB 2.316 40.027 38.000 -0.482 0.000 1.227 320 I HN 0.473 nan 8.210 nan 0.000 0.434 321 V N 4.165 123.961 119.914 -0.197 0.000 2.709 321 V HA 0.538 4.658 4.120 -0.000 0.000 0.308 321 V C -0.992 175.023 176.094 -0.132 0.000 1.062 321 V CA -0.516 61.706 62.300 -0.130 0.000 0.901 321 V CB 2.218 33.989 31.823 -0.085 0.000 1.003 321 V HN 0.653 nan 8.190 nan 0.000 0.425 322 I N 4.602 125.119 120.570 -0.088 0.000 2.418 322 I HA 0.555 4.724 4.170 -0.000 0.000 0.287 322 I C -0.269 175.832 176.117 -0.027 0.000 1.008 322 I CA -0.392 60.873 61.300 -0.059 0.000 1.104 322 I CB 1.400 39.382 38.000 -0.032 0.000 1.264 322 I HN 0.646 nan 8.210 nan 0.000 0.438 323 R N 7.254 127.748 120.500 -0.012 0.000 2.207 323 R HA 0.715 5.055 4.340 -0.000 0.000 0.334 323 R C -1.028 175.297 176.300 0.041 0.000 1.013 323 R CA -0.480 55.627 56.100 0.010 0.000 0.858 323 R CB 0.903 31.209 30.300 0.009 0.000 1.094 323 R HN 0.619 nan 8.270 nan 0.000 0.457 324 V N 0.976 120.931 119.914 0.067 0.000 3.158 324 V HA 0.618 4.738 4.120 -0.000 0.000 0.315 324 V C -1.126 175.085 176.094 0.195 0.000 1.148 324 V CA -0.961 61.422 62.300 0.138 0.000 1.042 324 V CB 1.874 33.788 31.823 0.152 0.000 1.101 324 V HN 0.837 nan 8.190 nan 0.000 0.448 325 Q N 0.735 120.695 119.800 0.267 0.000 2.305 325 Q HA 0.458 4.798 4.340 -0.000 0.000 0.271 325 Q C -2.288 173.869 176.000 0.262 0.000 1.046 325 Q CA -0.709 55.228 55.803 0.223 0.000 0.798 325 Q CB 2.399 31.205 28.738 0.114 0.000 1.286 325 Q HN 0.921 nan 8.270 nan 0.000 0.435 326 Y N 2.961 123.263 120.300 0.004 0.000 2.327 326 Y HA 0.260 4.810 4.550 -0.000 0.000 0.336 326 Y C -0.170 175.590 175.900 -0.232 0.000 1.035 326 Y CA 0.096 57.983 58.100 -0.356 0.000 1.165 326 Y CB 1.349 39.583 38.460 -0.376 0.000 1.181 326 Y HN 0.788 nan 8.280 nan 0.000 0.494 327 E N 3.164 122.917 120.200 -0.744 0.000 2.562 327 E HA 0.207 4.557 4.350 -0.000 0.000 0.214 327 E C 0.743 176.899 176.600 -0.740 0.000 0.979 327 E CA -0.023 56.050 56.400 -0.545 0.000 1.002 327 E CB 0.790 30.316 29.700 -0.291 0.000 1.048 327 E HN 0.857 nan 8.360 nan 0.000 0.488 328 G N 0.805 108.702 108.800 -1.505 0.000 2.531 328 G HA2 0.169 4.129 3.960 -0.000 0.000 0.253 328 G HA3 0.169 4.129 3.960 -0.000 0.000 0.253 328 G C -0.199 174.355 174.900 -0.576 0.000 1.439 328 G CA -0.327 44.171 45.100 -1.004 0.000 1.056 328 G HN -0.096 nan 8.290 nan 0.000 0.555 329 D N -1.793 118.545 120.400 -0.104 0.000 2.374 329 D HA 0.514 5.154 4.640 -0.000 0.000 0.239 329 D C 0.768 177.211 176.300 0.238 0.000 0.991 329 D CA 0.582 54.633 54.000 0.084 0.000 0.960 329 D CB 1.647 42.462 40.800 0.025 0.000 1.284 329 D HN 0.921 nan 8.370 nan 0.000 0.512 330 G N 0.364 109.264 108.800 0.166 0.000 2.176 330 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.232 330 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.232 330 G C 0.342 175.307 174.900 0.108 0.000 0.986 330 G CA 0.339 45.515 45.100 0.128 0.000 0.643 330 G HN 0.684 nan 8.290 nan 0.000 0.522 331 S N 0.587 116.371 115.700 0.140 0.000 2.562 331 S HA 0.563 5.033 4.470 -0.000 0.000 0.281 331 S C -1.818 172.834 174.600 0.087 0.000 1.333 331 S CA -0.702 57.541 58.200 0.072 0.000 1.052 331 S CB 1.209 64.478 63.200 0.116 0.000 0.884 331 S HN 0.221 nan 8.310 nan 0.000 0.506 332 P HA 0.405 nan 4.420 nan 0.000 0.271 332 P C -0.586 176.770 177.300 0.094 0.000 1.220 332 P CA -0.564 62.581 63.100 0.076 0.000 0.768 332 P CB 0.069 31.891 31.700 0.204 0.000 0.848 333 c N 0.796 119.359 118.600 -0.062 0.000 3.173 333 c HA 0.624 5.194 4.570 -0.000 0.000 0.310 333 c C -0.484 173.531 174.090 -0.125 0.000 1.306 333 c CA -1.322 54.980 56.329 -0.044 0.000 1.426 333 c CB 1.276 43.730 42.510 -0.095 0.000 1.800 333 c HN 0.548 nan 8.230 nan 0.000 0.470 334 K N 1.235 121.613 120.400 -0.036 0.000 2.249 334 K HA 0.568 4.888 4.320 -0.000 0.000 0.280 334 K C -0.555 176.039 176.600 -0.009 0.000 1.033 334 K CA -0.397 55.864 56.287 -0.044 0.000 0.946 334 K CB 0.480 32.994 32.500 0.023 0.000 1.005 334 K HN 0.724 nan 8.250 nan 0.000 0.469 335 I N 7.098 127.655 120.570 -0.021 0.000 2.379 335 I HA 0.115 4.285 4.170 -0.000 0.000 0.290 335 I C -2.003 174.110 176.117 -0.006 0.000 1.063 335 I CA -2.248 59.040 61.300 -0.020 0.000 1.351 335 I CB 0.885 38.783 38.000 -0.170 0.000 1.410 335 I HN 0.428 nan 8.210 nan 0.000 0.505 336 P HA 0.078 nan 4.420 nan 0.000 0.267 336 P C -0.957 176.375 177.300 0.054 0.000 1.209 336 P CA 0.288 63.417 63.100 0.048 0.000 0.763 336 P CB 0.241 31.981 31.700 0.067 0.000 0.816 337 F N 2.766 122.665 119.950 -0.086 0.000 2.591 337 F HA 0.582 5.109 4.527 -0.000 0.000 0.309 337 F C -0.887 174.884 175.800 -0.048 0.000 1.098 337 F CA -0.485 57.464 58.000 -0.085 0.000 0.937 337 F CB 1.958 40.897 39.000 -0.102 0.000 1.250 337 F HN 0.137 nan 8.300 nan 0.000 0.447 338 E N 5.088 124.899 120.200 -0.648 0.000 2.388 338 E HA 0.459 4.809 4.350 -0.000 0.000 0.280 338 E C -1.548 174.819 176.600 -0.388 0.000 1.019 338 E CA -0.464 55.769 56.400 -0.279 0.000 0.806 338 E CB 2.783 32.446 29.700 -0.061 0.000 1.246 338 E HN 0.644 nan 8.360 nan 0.000 0.443 339 I N 3.186 123.725 120.570 -0.052 0.000 2.465 339 I HA 0.463 4.632 4.170 -0.000 0.000 0.291 339 I C 0.008 176.188 176.117 0.105 0.000 1.014 339 I CA -0.736 60.569 61.300 0.009 0.000 1.093 339 I CB 1.277 39.336 38.000 0.097 0.000 1.267 339 I HN 0.406 nan 8.210 nan 0.000 0.431 340 M N 3.377 123.041 119.600 0.106 0.000 2.550 340 M HA 0.590 5.070 4.480 -0.000 0.000 0.292 340 M C -1.341 175.056 176.300 0.161 0.000 1.221 340 M CA -0.933 54.419 55.300 0.086 0.000 0.873 340 M CB 2.048 34.611 32.600 -0.062 0.000 1.727 340 M HN 0.404 nan 8.290 nan 0.000 0.459 341 D N 1.225 121.695 120.400 0.115 0.000 2.414 341 D HA 0.174 4.814 4.640 -0.000 0.000 0.251 341 D C 0.895 177.316 176.300 0.202 0.000 1.252 341 D CA -0.733 53.338 54.000 0.119 0.000 0.999 341 D CB 0.540 41.386 40.800 0.077 0.000 1.093 341 D HN 0.674 nan 8.370 nan 0.000 0.515 342 L N -0.609 120.697 121.223 0.137 0.000 2.171 342 L HA -0.244 4.096 4.340 -0.000 0.000 0.216 342 L C 1.288 178.306 176.870 0.247 0.000 1.084 342 L CA 2.098 57.049 54.840 0.185 0.000 0.771 342 L CB -0.806 41.308 42.059 0.091 0.000 0.890 342 L HN 0.459 nan 8.230 nan 0.000 0.437 343 E N -0.568 119.715 120.200 0.137 0.000 2.551 343 E HA 0.106 4.456 4.350 -0.000 0.000 0.286 343 E C 1.147 177.751 176.600 0.006 0.000 0.719 343 E CA 0.760 57.198 56.400 0.064 0.000 1.509 343 E CB -0.083 29.634 29.700 0.027 0.000 1.531 343 E HN 0.158 nan 8.360 nan 0.000 0.526 344 K N -0.705 119.666 120.400 -0.049 0.000 2.612 344 K HA 0.226 4.546 4.320 -0.000 0.000 0.177 344 K C -0.661 175.799 176.600 -0.234 0.000 1.333 344 K CA -0.160 56.030 56.287 -0.161 0.000 1.120 344 K CB 0.963 33.365 32.500 -0.163 0.000 1.121 344 K HN -0.133 nan 8.250 nan 0.000 0.556 345 R N 1.916 122.348 120.500 -0.113 0.000 2.351 345 R HA 0.133 4.473 4.340 -0.000 0.000 0.318 345 R C -0.082 176.172 176.300 -0.078 0.000 1.055 345 R CA 0.136 56.190 56.100 -0.077 0.000 0.968 345 R CB -0.144 30.156 30.300 -0.000 0.000 0.974 345 R HN 0.083 nan 8.270 nan 0.000 0.439 346 H N 1.190 120.278 119.070 0.029 0.000 2.771 346 H HA 0.112 4.668 4.556 -0.000 0.000 0.364 346 H C -0.191 175.160 175.328 0.039 0.000 1.133 346 H CA 0.157 56.222 56.048 0.029 0.000 1.423 346 H CB 0.893 30.667 29.762 0.019 0.000 1.425 346 H HN 0.157 nan 8.280 nan 0.000 0.606 347 V N 5.228 125.254 119.914 0.185 0.000 2.350 347 V HA 0.162 4.282 4.120 -0.000 0.000 0.285 347 V C 0.475 176.639 176.094 0.116 0.000 1.014 347 V CA -0.591 61.784 62.300 0.125 0.000 0.831 347 V CB 1.272 33.159 31.823 0.106 0.000 1.000 347 V HN 0.445 nan 8.190 nan 0.000 0.433 348 L N 4.862 126.139 121.223 0.089 0.000 2.371 348 L HA 0.742 5.082 4.340 -0.000 0.000 0.272 348 L C 1.068 177.975 176.870 0.061 0.000 1.124 348 L CA 0.786 55.668 54.840 0.069 0.000 0.816 348 L CB 0.942 43.030 42.059 0.049 0.000 1.129 348 L HN 0.971 nan 8.230 nan 0.000 0.448 349 G N 2.160 110.992 108.800 0.054 0.000 2.660 349 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.247 349 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.247 349 G C 0.178 175.110 174.900 0.053 0.000 1.328 349 G CA -0.332 44.790 45.100 0.037 0.000 0.884 349 G HN 0.640 nan 8.290 nan 0.000 0.531 350 R N -3.098 117.421 120.500 0.031 0.000 3.653 350 R HA -0.197 4.143 4.340 -0.000 0.000 0.485 350 R C 0.642 176.953 176.300 0.018 0.000 0.840 350 R CA 1.629 57.750 56.100 0.035 0.000 1.409 350 R CB -2.014 28.330 30.300 0.073 0.000 2.089 350 R HN 1.575 nan 8.270 nan 0.000 0.482 351 L N 2.136 123.352 121.223 -0.012 0.000 2.259 351 L HA 0.313 4.653 4.340 -0.000 0.000 0.288 351 L C 1.453 178.240 176.870 -0.138 0.000 1.051 351 L CA -0.079 54.682 54.840 -0.132 0.000 0.824 351 L CB 0.501 42.452 42.059 -0.181 0.000 1.206 351 L HN -0.033 nan 8.230 nan 0.000 0.429 352 I N 2.209 122.696 120.570 -0.139 0.000 2.286 352 I HA -0.066 4.104 4.170 -0.000 0.000 0.245 352 I C 0.898 176.968 176.117 -0.079 0.000 1.104 352 I CA 0.812 62.052 61.300 -0.099 0.000 1.397 352 I CB -0.965 37.006 38.000 -0.048 0.000 1.072 352 I HN 0.543 nan 8.210 nan 0.000 0.417 353 T N 4.566 119.045 114.554 -0.125 0.000 3.414 353 T HA 0.270 4.620 4.350 -0.000 0.000 0.304 353 T C 0.401 175.008 174.700 -0.155 0.000 1.241 353 T CA -0.201 61.836 62.100 -0.106 0.000 1.076 353 T CB -0.374 68.405 68.868 -0.147 0.000 1.134 353 T HN 0.135 nan 8.240 nan 0.000 0.759 354 V N 1.389 121.246 119.914 -0.095 0.000 2.715 354 V HA 0.378 4.498 4.120 -0.000 0.000 0.299 354 V C 0.714 176.769 176.094 -0.066 0.000 1.054 354 V CA -1.067 61.182 62.300 -0.085 0.000 1.077 354 V CB 0.045 31.838 31.823 -0.050 0.000 0.972 354 V HN 0.799 nan 8.190 nan 0.000 0.484 355 N N 2.039 120.705 118.700 -0.058 0.000 2.708 355 N HA -0.102 4.638 4.740 -0.000 0.000 0.255 355 N C -2.764 172.696 175.510 -0.083 0.000 1.046 355 N CA 0.643 53.671 53.050 -0.037 0.000 0.715 355 N CB -0.982 37.510 38.487 0.009 0.000 0.895 355 N HN 0.793 nan 8.380 nan 0.000 0.545 356 P HA 0.258 nan 4.420 nan 0.000 0.274 356 P C -0.237 176.978 177.300 -0.142 0.000 1.291 356 P CA -0.213 62.802 63.100 -0.141 0.000 0.815 356 P CB 0.190 31.779 31.700 -0.186 0.000 0.897 357 I N 2.367 122.827 120.570 -0.184 0.000 2.569 357 I HA 0.590 4.760 4.170 -0.000 0.000 0.296 357 I C -0.664 175.342 176.117 -0.185 0.000 1.028 357 I CA -1.248 59.898 61.300 -0.258 0.000 1.082 357 I CB 2.287 39.941 38.000 -0.578 0.000 1.264 357 I HN 0.061 nan 8.210 nan 0.000 0.429 358 V N 2.730 122.557 119.914 -0.145 0.000 2.383 358 V HA 0.475 4.595 4.120 -0.000 0.000 0.275 358 V C 1.097 177.134 176.094 -0.095 0.000 1.036 358 V CA 0.375 62.638 62.300 -0.062 0.000 0.889 358 V CB 0.286 32.116 31.823 0.011 0.000 0.985 358 V HN 1.012 nan 8.190 nan 0.000 0.459 359 T N 0.661 115.182 114.554 -0.055 0.000 3.088 359 T HA 0.246 4.596 4.350 -0.000 0.000 0.259 359 T C 0.393 175.108 174.700 0.025 0.000 1.122 359 T CA 0.838 62.923 62.100 -0.026 0.000 1.095 359 T CB -0.022 68.842 68.868 -0.007 0.000 0.930 359 T HN 0.839 nan 8.240 nan 0.000 0.508 360 E N -0.482 119.743 120.200 0.042 0.000 2.416 360 E HA 0.406 4.756 4.350 -0.000 0.000 0.280 360 E C -1.489 175.175 176.600 0.108 0.000 1.055 360 E CA -0.942 55.499 56.400 0.068 0.000 0.825 360 E CB 1.820 31.549 29.700 0.049 0.000 1.312 360 E HN 0.144 nan 8.360 nan 0.000 0.452 361 K N 0.847 121.312 120.400 0.108 0.000 2.138 361 K HA 0.076 4.396 4.320 -0.000 0.000 0.251 361 K C -0.641 175.988 176.600 0.047 0.000 1.015 361 K CA 0.261 56.605 56.287 0.095 0.000 0.917 361 K CB 0.396 32.912 32.500 0.027 0.000 1.021 361 K HN 0.579 nan 8.250 nan 0.000 0.485 362 D N 0.808 121.220 120.400 0.021 0.000 2.792 362 D HA -0.157 4.483 4.640 -0.000 0.000 0.231 362 D C -1.071 175.250 176.300 0.034 0.000 1.160 362 D CA 1.384 55.393 54.000 0.015 0.000 0.697 362 D CB -1.274 39.524 40.800 -0.004 0.000 1.070 362 D HN 0.509 nan 8.370 nan 0.000 0.426 363 S N -1.146 114.589 115.700 0.057 0.000 2.756 363 S HA 0.569 5.039 4.470 -0.000 0.000 0.303 363 S C -2.638 172.002 174.600 0.067 0.000 1.135 363 S CA -1.478 56.753 58.200 0.052 0.000 1.066 363 S CB 2.691 65.917 63.200 0.044 0.000 1.008 363 S HN -0.257 nan 8.310 nan 0.000 0.482 364 P HA 0.108 nan 4.420 nan 0.000 0.263 364 P C -0.771 176.562 177.300 0.054 0.000 1.168 364 P CA -0.058 63.078 63.100 0.060 0.000 0.759 364 P CB 0.458 32.182 31.700 0.040 0.000 0.782 365 V N 3.869 123.819 119.914 0.060 0.000 2.760 365 V HA 0.353 4.472 4.120 -0.000 0.000 0.309 365 V C -0.897 175.205 176.094 0.014 0.000 1.077 365 V CA -0.809 61.512 62.300 0.035 0.000 0.910 365 V CB 2.085 33.935 31.823 0.044 0.000 1.008 365 V HN 0.384 nan 8.190 nan 0.000 0.424 366 N N 5.714 124.410 118.700 -0.007 0.000 2.455 366 N HA 0.549 5.289 4.740 -0.000 0.000 0.280 366 N C -0.785 174.694 175.510 -0.052 0.000 1.055 366 N CA -0.026 53.011 53.050 -0.022 0.000 0.961 366 N CB 1.572 40.050 38.487 -0.015 0.000 1.121 366 N HN 0.584 nan 8.380 nan 0.000 0.476 367 I N 1.032 121.559 120.570 -0.071 0.000 2.382 367 I HA 0.228 4.398 4.170 -0.000 0.000 0.286 367 I C 0.348 176.384 176.117 -0.135 0.000 1.002 367 I CA -0.594 60.623 61.300 -0.138 0.000 1.135 367 I CB 1.634 39.536 38.000 -0.163 0.000 1.288 367 I HN 0.325 nan 8.210 nan 0.000 0.448 368 E N 5.303 125.421 120.200 -0.136 0.000 2.204 368 E HA 0.810 5.160 4.350 -0.000 0.000 0.276 368 E C -1.171 175.341 176.600 -0.146 0.000 0.974 368 E CA -0.542 55.801 56.400 -0.094 0.000 0.815 368 E CB 1.863 31.569 29.700 0.009 0.000 1.119 368 E HN 0.742 nan 8.360 nan 0.000 0.393 369 A N 3.570 126.325 122.820 -0.108 0.000 2.609 369 A HA 0.429 4.749 4.320 -0.000 0.000 0.291 369 A C -1.363 176.183 177.584 -0.063 0.000 1.096 369 A CA -0.683 51.305 52.037 -0.081 0.000 0.684 369 A CB 1.836 20.840 19.000 0.006 0.000 1.282 369 A HN 0.665 nan 8.150 nan 0.000 0.412 370 E N 1.216 121.394 120.200 -0.037 0.000 2.593 370 E HA 0.418 4.768 4.350 -0.000 0.000 0.232 370 E C -2.702 173.873 176.600 -0.043 0.000 1.026 370 E CA -1.880 54.489 56.400 -0.051 0.000 0.772 370 E CB 0.997 30.674 29.700 -0.039 0.000 1.310 370 E HN 0.378 nan 8.360 nan 0.000 0.413 371 P HA 0.083 nan 4.420 nan 0.000 0.269 371 P C -2.592 174.661 177.300 -0.078 0.000 1.217 371 P CA -0.869 62.226 63.100 -0.008 0.000 0.783 371 P CB 0.130 31.873 31.700 0.072 0.000 0.898 372 P HA 0.180 nan 4.420 nan 0.000 0.276 372 P C -0.532 176.703 177.300 -0.108 0.000 1.252 372 P CA -0.215 62.870 63.100 -0.026 0.000 0.802 372 P CB 0.293 32.029 31.700 0.060 0.000 1.035 373 F N 0.507 120.431 119.950 -0.043 0.000 2.490 373 F HA 0.395 4.921 4.527 -0.000 0.000 0.336 373 F C 1.788 177.504 175.800 -0.141 0.000 1.178 373 F CA 1.816 59.745 58.000 -0.119 0.000 1.301 373 F CB -0.505 38.437 39.000 -0.097 0.000 1.175 373 F HN 0.663 nan 8.300 nan 0.000 0.593 374 G N 1.697 110.423 108.800 -0.124 0.000 2.568 374 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.222 374 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.222 374 G C -1.453 173.415 174.900 -0.052 0.000 1.321 374 G CA -0.737 44.323 45.100 -0.066 0.000 0.893 374 G HN 0.593 nan 8.290 nan 0.000 0.569 375 D N 1.283 121.745 120.400 0.104 0.000 2.264 375 D HA 0.576 5.216 4.640 -0.000 0.000 0.250 375 D C 0.652 176.896 176.300 -0.094 0.000 1.113 375 D CA 0.882 54.899 54.000 0.028 0.000 0.871 375 D CB 1.457 42.248 40.800 -0.014 0.000 1.167 375 D HN 0.976 nan 8.370 nan 0.000 0.447 376 S N 1.035 116.642 115.700 -0.154 0.000 2.651 376 S HA 0.657 5.127 4.470 -0.000 0.000 0.279 376 S C -1.380 173.070 174.600 -0.250 0.000 1.148 376 S CA -0.884 57.235 58.200 -0.135 0.000 0.837 376 S CB 1.214 64.434 63.200 0.034 0.000 1.138 376 S HN 0.349 nan 8.310 nan 0.000 0.478 377 Y N -0.180 120.154 120.300 0.057 0.000 2.425 377 Y HA 0.659 5.209 4.550 -0.000 0.000 0.344 377 Y C -0.663 175.215 175.900 -0.037 0.000 0.969 377 Y CA -0.986 57.130 58.100 0.028 0.000 1.052 377 Y CB 1.391 39.849 38.460 -0.003 0.000 1.215 377 Y HN 0.530 nan 8.280 nan 0.000 0.451 378 I N 4.964 125.590 120.570 0.093 0.000 2.312 378 I HA 0.252 4.422 4.170 -0.000 0.000 0.290 378 I C -0.848 175.169 176.117 -0.168 0.000 1.008 378 I CA -0.520 60.706 61.300 -0.122 0.000 1.226 378 I CB 0.577 38.522 38.000 -0.093 0.000 1.371 378 I HN 0.334 nan 8.210 nan 0.000 0.468 379 I N 7.934 128.311 120.570 -0.321 0.000 2.330 379 I HA 0.426 4.596 4.170 -0.000 0.000 0.289 379 I C -0.049 175.874 176.117 -0.323 0.000 1.001 379 I CA -0.542 60.621 61.300 -0.228 0.000 1.193 379 I CB 0.716 38.640 38.000 -0.126 0.000 1.345 379 I HN 0.360 nan 8.210 nan 0.000 0.461 380 I N 4.678 125.135 120.570 -0.188 0.000 2.465 380 I HA 0.713 4.883 4.170 -0.000 0.000 0.291 380 I C 0.592 176.662 176.117 -0.077 0.000 1.014 380 I CA -0.342 60.848 61.300 -0.184 0.000 1.093 380 I CB 1.873 39.751 38.000 -0.202 0.000 1.267 380 I HN 0.786 nan 8.210 nan 0.000 0.431 381 G N 4.130 112.900 108.800 -0.051 0.000 2.781 381 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.683 381 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.683 381 G C -0.685 174.300 174.900 0.142 0.000 1.390 381 G CA -0.530 44.694 45.100 0.208 0.000 0.850 381 G HN 0.913 nan 8.290 nan 0.000 0.557 382 V N -1.767 118.252 119.914 0.175 0.000 2.644 382 V HA 0.776 4.896 4.120 -0.000 0.000 0.295 382 V C 1.676 177.826 176.094 0.093 0.000 1.053 382 V CA 0.725 63.089 62.300 0.108 0.000 0.987 382 V CB 1.646 33.530 31.823 0.102 0.000 1.006 382 V HN 1.200 nan 8.190 nan 0.000 0.472 383 E N 2.810 123.046 120.200 0.061 0.000 2.245 383 E HA -0.174 4.176 4.350 -0.000 0.000 0.217 383 E C -1.358 175.271 176.600 0.049 0.000 1.069 383 E CA 2.305 58.733 56.400 0.047 0.000 0.877 383 E CB -1.782 27.937 29.700 0.032 0.000 0.757 383 E HN 0.823 nan 8.360 nan 0.000 0.464 384 P HA 0.139 nan 4.420 nan 0.000 0.262 384 P C -0.076 177.255 177.300 0.053 0.000 1.455 384 P CA 1.269 64.395 63.100 0.044 0.000 1.217 384 P CB -0.025 31.699 31.700 0.041 0.000 1.625 385 G N 1.755 110.585 108.800 0.049 0.000 2.132 385 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.234 385 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.234 385 G C 0.163 175.115 174.900 0.087 0.000 0.989 385 G CA -0.480 44.654 45.100 0.057 0.000 0.676 385 G HN 0.568 nan 8.290 nan 0.000 0.522 386 Q N -0.105 119.744 119.800 0.082 0.000 2.315 386 Q HA 0.386 4.726 4.340 -0.000 0.000 0.289 386 Q C 0.432 176.471 176.000 0.065 0.000 1.044 386 Q CA 0.017 55.871 55.803 0.085 0.000 0.920 386 Q CB 0.235 29.005 28.738 0.053 0.000 1.214 386 Q HN 0.494 nan 8.270 nan 0.000 0.392 387 L N 4.731 125.994 121.223 0.066 0.000 2.305 387 L HA 0.341 4.681 4.340 -0.000 0.000 0.281 387 L C -0.201 176.679 176.870 0.015 0.000 1.085 387 L CA -0.120 54.749 54.840 0.048 0.000 0.813 387 L CB 0.886 42.978 42.059 0.055 0.000 1.157 387 L HN 0.556 nan 8.230 nan 0.000 0.436 388 K N 5.973 126.390 120.400 0.029 0.000 2.572 388 K HA 0.512 4.832 4.320 -0.000 0.000 0.244 388 K C -1.277 175.380 176.600 0.096 0.000 0.965 388 K CA -0.394 55.914 56.287 0.035 0.000 0.943 388 K CB 1.480 33.981 32.500 0.001 0.000 1.154 388 K HN 0.457 nan 8.250 nan 0.000 0.447 389 L N 2.592 123.881 121.223 0.110 0.000 2.282 389 L HA 0.377 4.717 4.340 -0.000 0.000 0.288 389 L C 0.114 177.113 176.870 0.215 0.000 1.033 389 L CA -0.828 54.096 54.840 0.141 0.000 0.807 389 L CB 1.042 43.152 42.059 0.085 0.000 1.209 389 L HN 0.517 nan 8.230 nan 0.000 0.423 390 N N 2.376 121.207 118.700 0.219 0.000 2.483 390 N HA 0.368 5.108 4.740 -0.000 0.000 0.269 390 N C -1.266 174.414 175.510 0.283 0.000 1.209 390 N CA -0.438 52.710 53.050 0.162 0.000 0.969 390 N CB 1.420 39.969 38.487 0.104 0.000 1.173 390 N HN 0.533 nan 8.380 nan 0.000 0.475 391 W N 2.276 123.533 121.300 -0.072 0.000 3.571 391 W HA 0.336 4.996 4.660 -0.000 0.000 0.294 391 W C -2.288 174.244 176.519 0.022 0.000 1.257 391 W CA -0.580 56.755 57.345 -0.017 0.000 1.206 391 W CB 1.204 30.644 29.460 -0.033 0.000 1.325 391 W HN 0.354 nan 8.180 nan 0.000 0.546 392 F N 5.864 125.273 119.950 -0.902 0.000 2.507 392 F HA 0.575 5.102 4.527 -0.000 0.000 0.325 392 F C -1.019 174.324 175.800 -0.761 0.000 1.116 392 F CA -0.713 56.915 58.000 -0.620 0.000 0.930 392 F CB 1.542 40.269 39.000 -0.455 0.000 1.146 392 F HN 0.243 nan 8.300 nan 0.000 0.447 393 K N 5.881 125.571 120.400 -1.183 0.000 2.378 393 K HA 0.445 4.765 4.320 -0.000 0.000 0.252 393 K C -0.656 175.482 176.600 -0.771 0.000 0.931 393 K CA -0.566 55.255 56.287 -0.775 0.000 0.794 393 K CB 1.113 33.379 32.500 -0.390 0.000 1.181 393 K HN 0.722 nan 8.250 nan 0.000 0.425 394 K N 0.000 120.163 120.400 -0.396 0.000 2.780 394 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 394 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 394 K CB 0.000 32.649 32.500 0.248 0.000 1.064 394 K HN 0.000 nan 8.250 nan 0.000 0.543