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 3exg_1_3 DATA FIRST_RESID 0 DATA SEQUENCE MFANDATFEI KKCDLHRLEE GPPVTTVLTR EDGLKYYRMM QTVRRMELKA DATA SEQUENCE DQLYKQKIIR GFCHLCDGQE ACCVGLEAGI NPTDHLITAY RAHGFTFTRG DATA SEQUENCE LSVREILAEL TGRKGGCAKG KGGSMHMYAK NFYGGNGIVG AQVPLGAGIA DATA SEQUENCE LACKYNGKDE VCLTLYGDGA ANQGQIFEAY NMAALWKLPC IFICENNRXX DATA SEQUENCE XXXXXERAAA STDYYKRGDF IPGLRVDGMD ILCVREATRF AAAYCRSGKG DATA SEQUENCE PILMELQTYR YXXXXXXXXX XXXXTREEIQ EVRSKSDPIM LLKDRMVNSN DATA SEQUENCE LASVEELKEI DVEVRKEIED AAQFATADPE PPLEELGYHI YSSDPPFEVR DATA SEQUENCE GANQWIKFKS VS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.100 176.300 -0.334 0.000 1.140 0 M CA 0.000 55.154 55.300 -0.244 0.000 0.988 0 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 1 F N 1.821 121.764 119.950 -0.012 0.000 2.629 1 F HA 0.936 5.463 4.527 -0.000 0.000 0.386 1 F C 1.411 177.205 175.800 -0.011 0.000 1.135 1 F CA -0.750 57.244 58.000 -0.011 0.000 1.116 1 F CB 0.537 39.531 39.000 -0.010 0.000 1.426 1 F HN 1.156 nan 8.300 nan 0.000 0.501 2 A N 0.428 123.390 122.820 0.236 0.000 2.363 2 A HA 0.037 4.357 4.320 -0.000 0.000 0.291 2 A C 0.389 178.031 177.584 0.097 0.000 1.210 2 A CA 0.757 52.861 52.037 0.113 0.000 0.892 2 A CB -0.450 18.594 19.000 0.073 0.000 1.121 2 A HN 0.867 nan 8.150 nan 0.000 0.522 3 N N -1.708 117.020 118.700 0.046 0.000 2.011 3 N HA 0.163 4.903 4.740 -0.000 0.000 0.228 3 N C -1.422 174.093 175.510 0.010 0.000 1.378 3 N CA 0.667 53.733 53.050 0.026 0.000 0.852 3 N CB 0.906 39.408 38.487 0.024 0.000 1.111 3 N HN 0.813 nan 8.380 nan 0.000 0.497 4 D N -1.324 119.082 120.400 0.011 0.000 2.926 4 D HA 0.460 5.100 4.640 -0.000 0.000 0.272 4 D C -1.298 174.990 176.300 -0.021 0.000 1.172 4 D CA -0.660 53.347 54.000 0.012 0.000 0.731 4 D CB 1.009 41.816 40.800 0.011 0.000 1.282 4 D HN -0.044 nan 8.370 nan 0.000 0.430 5 A N -0.047 122.740 122.820 -0.056 0.000 2.566 5 A HA 0.833 5.153 4.320 -0.000 0.000 0.291 5 A C -1.200 176.175 177.584 -0.347 0.000 1.278 5 A CA -0.561 51.329 52.037 -0.245 0.000 0.711 5 A CB 1.802 20.575 19.000 -0.379 0.000 1.332 5 A HN 0.456 nan 8.150 nan 0.000 0.478 6 T N 0.844 115.045 114.554 -0.588 0.000 2.879 6 T HA 0.671 5.021 4.350 -0.000 0.000 0.290 6 T C -1.598 172.728 174.700 -0.624 0.000 0.993 6 T CA 0.114 61.981 62.100 -0.388 0.000 0.975 6 T CB 0.117 68.876 68.868 -0.183 0.000 0.981 6 T HN 0.371 nan 8.240 nan 0.000 0.439 7 F N 0.646 120.605 119.950 0.016 0.000 2.593 7 F HA 0.516 5.043 4.527 -0.000 0.000 0.320 7 F C 0.623 176.428 175.800 0.008 0.000 1.060 7 F CA -1.426 56.582 58.000 0.013 0.000 0.940 7 F CB 1.144 40.154 39.000 0.016 0.000 1.268 7 F HN 0.347 nan 8.300 nan 0.000 0.475 8 E N 2.632 122.949 120.200 0.196 0.000 2.316 8 E HA 0.385 4.735 4.350 -0.000 0.000 0.275 8 E C -0.594 176.066 176.600 0.100 0.000 1.029 8 E CA -0.294 56.173 56.400 0.112 0.000 0.871 8 E CB 0.974 30.719 29.700 0.074 0.000 1.022 8 E HN 0.494 nan 8.360 nan 0.000 0.418 9 I N -0.250 120.354 120.570 0.058 0.000 2.648 9 I HA 0.437 4.607 4.170 -0.000 0.000 0.304 9 I C 0.062 176.178 176.117 -0.002 0.000 1.009 9 I CA -1.197 60.115 61.300 0.021 0.000 1.114 9 I CB 1.608 39.615 38.000 0.012 0.000 1.293 9 I HN 0.312 nan 8.210 nan 0.000 0.449 10 K N 3.628 124.017 120.400 -0.019 0.000 2.397 10 K HA 0.047 4.367 4.320 -0.000 0.000 0.265 10 K C -0.389 176.182 176.600 -0.048 0.000 0.982 10 K CA -0.109 56.159 56.287 -0.031 0.000 0.931 10 K CB 0.668 33.144 32.500 -0.039 0.000 0.943 10 K HN 0.837 nan 8.250 nan 0.000 0.501 11 K N 2.267 122.635 120.400 -0.053 0.000 2.183 11 K HA 0.266 4.586 4.320 -0.000 0.000 0.274 11 K C -0.829 175.713 176.600 -0.097 0.000 1.009 11 K CA -0.896 55.348 56.287 -0.073 0.000 0.888 11 K CB 1.083 33.550 32.500 -0.055 0.000 1.078 11 K HN 0.384 nan 8.250 nan 0.000 0.459 12 C N 2.876 122.095 119.300 -0.134 0.000 2.689 12 C HA 0.103 4.562 4.460 -0.000 0.000 0.409 12 C C 0.216 175.116 174.990 -0.149 0.000 1.293 12 C CA -0.587 58.332 59.018 -0.166 0.000 2.136 12 C CB -0.483 27.134 27.740 -0.204 0.000 2.719 12 C HN 0.791 nan 8.230 nan 0.000 0.644 13 D N 1.695 121.966 120.400 -0.215 0.000 2.345 13 D HA 0.341 4.981 4.640 -0.000 0.000 0.247 13 D C -0.294 175.961 176.300 -0.076 0.000 1.108 13 D CA 0.312 54.219 54.000 -0.156 0.000 0.894 13 D CB 0.818 41.451 40.800 -0.278 0.000 1.203 13 D HN 0.388 nan 8.370 nan 0.000 0.430 14 L N 1.690 122.967 121.223 0.090 0.000 2.331 14 L HA 0.316 4.656 4.340 -0.000 0.000 0.275 14 L C -0.214 176.853 176.870 0.327 0.000 1.022 14 L CA -0.827 54.109 54.840 0.161 0.000 0.812 14 L CB 1.535 43.643 42.059 0.082 0.000 1.257 14 L HN 0.378 nan 8.230 nan 0.000 0.435 15 H N 3.310 122.509 119.070 0.215 0.000 2.646 15 H HA 0.380 4.936 4.556 -0.000 0.000 0.328 15 H C -0.340 175.033 175.328 0.075 0.000 0.998 15 H CA -0.640 55.476 56.048 0.113 0.000 1.225 15 H CB 0.636 30.406 29.762 0.013 0.000 1.457 15 H HN 0.484 nan 8.280 nan 0.000 0.505 16 R N 3.393 123.690 120.500 -0.339 0.000 3.516 16 R HA -0.156 4.184 4.340 -0.000 0.000 0.271 16 R C -1.102 175.182 176.300 -0.026 0.000 1.098 16 R CA 0.731 56.688 56.100 -0.239 0.000 0.732 16 R CB -1.740 28.348 30.300 -0.353 0.000 1.152 16 R HN 0.501 nan 8.270 nan 0.000 0.455 17 L N -0.277 120.970 121.223 0.040 0.000 2.409 17 L HA 0.232 4.572 4.340 -0.000 0.000 0.272 17 L C 1.504 178.428 176.870 0.091 0.000 0.980 17 L CA -0.715 54.194 54.840 0.114 0.000 0.826 17 L CB 1.893 44.056 42.059 0.175 0.000 1.268 17 L HN 0.052 nan 8.230 nan 0.000 0.407 18 E N 2.025 122.281 120.200 0.093 0.000 2.017 18 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 18 E C -0.151 176.496 176.600 0.077 0.000 0.997 18 E CA 1.323 57.766 56.400 0.072 0.000 0.804 18 E CB 0.214 29.954 29.700 0.066 0.000 0.757 18 E HN 0.680 nan 8.360 nan 0.000 0.448 19 E N -0.223 120.043 120.200 0.111 0.000 2.266 19 E HA 0.572 4.922 4.350 -0.000 0.000 0.268 19 E C -0.276 176.414 176.600 0.150 0.000 0.879 19 E CA -0.830 55.632 56.400 0.103 0.000 0.762 19 E CB 2.084 31.847 29.700 0.105 0.000 1.199 19 E HN 0.071 nan 8.360 nan 0.000 0.422 20 G N 1.286 110.081 108.800 -0.008 0.000 3.119 20 G HA2 0.572 4.532 3.960 -0.000 0.000 0.206 20 G HA3 0.572 4.532 3.960 -0.000 0.000 0.206 20 G C -2.417 172.163 174.900 -0.533 0.000 1.313 20 G CA -1.581 43.309 45.100 -0.351 0.000 1.010 20 G HN 0.566 nan 8.290 nan 0.000 0.578 21 P HA 0.257 nan 4.420 nan 0.000 0.275 21 P C -2.383 174.801 177.300 -0.192 0.000 1.227 21 P CA -0.824 61.975 63.100 -0.501 0.000 0.781 21 P CB 0.434 31.816 31.700 -0.531 0.000 0.906 22 P HA -0.074 nan 4.420 nan 0.000 0.266 22 P C 0.801 178.085 177.300 -0.028 0.000 1.186 22 P CA 0.193 63.281 63.100 -0.019 0.000 0.767 22 P CB 0.236 31.948 31.700 0.021 0.000 0.820 23 V N -1.368 118.537 119.914 -0.015 0.000 3.499 23 V HA 0.260 4.380 4.120 -0.000 0.000 0.308 23 V C 0.571 176.675 176.094 0.017 0.000 1.319 23 V CA 0.314 62.609 62.300 -0.008 0.000 1.194 23 V CB -0.672 31.145 31.823 -0.009 0.000 1.072 23 V HN 0.706 nan 8.190 nan 0.000 0.426 24 T N -0.479 114.092 114.554 0.027 0.000 3.012 24 T HA 0.580 4.930 4.350 -0.000 0.000 0.330 24 T C -0.826 173.908 174.700 0.058 0.000 1.321 24 T CA 0.433 62.559 62.100 0.045 0.000 1.067 24 T CB 2.206 71.089 68.868 0.026 0.000 1.235 24 T HN 0.549 nan 8.240 nan 0.000 0.479 25 T N 1.744 116.350 114.554 0.087 0.000 2.769 25 T HA 0.647 4.997 4.350 -0.000 0.000 0.306 25 T C -1.770 173.003 174.700 0.121 0.000 1.400 25 T CA -0.365 61.796 62.100 0.102 0.000 1.007 25 T CB 1.548 70.486 68.868 0.116 0.000 1.392 25 T HN 0.503 nan 8.240 nan 0.000 0.500 26 V N 3.471 123.453 119.914 0.114 0.000 2.384 26 V HA 0.548 4.668 4.120 -0.000 0.000 0.287 26 V C -0.274 175.915 176.094 0.159 0.000 1.020 26 V CA -0.762 61.601 62.300 0.105 0.000 0.850 26 V CB 1.353 33.212 31.823 0.060 0.000 0.987 26 V HN 0.734 nan 8.190 nan 0.000 0.436 27 L N 6.020 127.380 121.223 0.227 0.000 2.280 27 L HA 0.557 4.897 4.340 -0.000 0.000 0.287 27 L C 0.552 177.502 176.870 0.132 0.000 1.023 27 L CA -0.242 54.735 54.840 0.228 0.000 0.819 27 L CB 2.012 44.286 42.059 0.359 0.000 1.212 27 L HN 0.841 nan 8.230 nan 0.000 0.420 28 T N 1.226 115.811 114.554 0.050 0.000 2.910 28 T HA 0.176 4.526 4.350 -0.000 0.000 0.293 28 T C 1.228 175.909 174.700 -0.033 0.000 1.015 28 T CA -0.542 61.560 62.100 0.005 0.000 1.094 28 T CB 1.494 70.352 68.868 -0.017 0.000 0.968 28 T HN 0.725 nan 8.240 nan 0.000 0.521 29 R N 1.296 121.776 120.500 -0.034 0.000 2.094 29 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 29 R C 1.976 178.205 176.300 -0.119 0.000 1.137 29 R CA 2.209 58.264 56.100 -0.076 0.000 0.943 29 R CB -0.691 29.563 30.300 -0.076 0.000 0.850 29 R HN 0.957 nan 8.270 nan 0.000 0.433 30 E N -0.083 120.055 120.200 -0.104 0.000 2.110 30 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 30 E C 1.476 177.968 176.600 -0.181 0.000 0.988 30 E CA 1.303 57.632 56.400 -0.118 0.000 0.804 30 E CB 0.007 29.659 29.700 -0.081 0.000 0.745 30 E HN 0.358 nan 8.360 nan 0.000 0.458 31 D N -0.579 119.680 120.400 -0.235 0.000 2.081 31 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 31 D C 1.824 177.678 176.300 -0.743 0.000 0.986 31 D CA 1.488 55.203 54.000 -0.475 0.000 0.837 31 D CB -0.641 39.912 40.800 -0.411 0.000 0.985 31 D HN 0.288 nan 8.370 nan 0.000 0.448 32 G N 0.318 108.816 108.800 -0.503 0.000 2.535 32 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 32 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 32 G C 1.514 176.338 174.900 -0.127 0.000 1.122 32 G CA 0.120 45.050 45.100 -0.284 0.000 0.769 32 G HN 0.154 nan 8.290 nan 0.000 0.549 33 L N -0.193 120.928 121.223 -0.170 0.000 2.313 33 L HA 0.246 4.586 4.340 -0.000 0.000 0.214 33 L C 2.526 179.377 176.870 -0.031 0.000 1.119 33 L CA 1.390 56.170 54.840 -0.099 0.000 0.809 33 L CB -0.105 41.875 42.059 -0.132 0.000 0.933 33 L HN 0.188 nan 8.230 nan 0.000 0.449 34 K N -2.233 118.099 120.400 -0.113 0.000 2.202 34 K HA -0.102 4.218 4.320 -0.000 0.000 0.201 34 K C 2.089 178.752 176.600 0.106 0.000 1.051 34 K CA 0.516 56.782 56.287 -0.035 0.000 0.977 34 K CB -0.018 32.425 32.500 -0.095 0.000 0.792 34 K HN 0.088 nan 8.250 nan 0.000 0.469 35 Y N 0.091 120.414 120.300 0.038 0.000 2.128 35 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 35 Y C 2.273 178.202 175.900 0.049 0.000 1.154 35 Y CA 1.018 59.133 58.100 0.026 0.000 1.149 35 Y CB -1.331 37.137 38.460 0.014 0.000 0.976 35 Y HN 0.186 nan 8.280 nan 0.000 0.505 36 Y N 1.000 121.378 120.300 0.131 0.000 2.049 36 Y HA -0.292 4.258 4.550 -0.000 0.000 0.277 36 Y C 2.926 178.854 175.900 0.046 0.000 1.143 36 Y CA 2.429 60.563 58.100 0.057 0.000 1.115 36 Y CB -0.490 37.979 38.460 0.015 0.000 0.975 36 Y HN 0.001 nan 8.280 nan 0.000 0.487 37 R N -0.046 120.596 120.500 0.236 0.000 2.133 37 R HA -0.254 4.086 4.340 -0.000 0.000 0.247 37 R C 2.177 178.510 176.300 0.056 0.000 1.151 37 R CA 2.208 58.379 56.100 0.118 0.000 0.971 37 R CB -0.354 30.028 30.300 0.136 0.000 0.866 37 R HN 0.488 nan 8.270 nan 0.000 0.447 38 M N -0.242 119.420 119.600 0.103 0.000 2.098 38 M HA -0.152 4.328 4.480 -0.000 0.000 0.262 38 M C 2.383 178.707 176.300 0.039 0.000 1.072 38 M CA 1.780 57.170 55.300 0.150 0.000 1.133 38 M CB -0.119 32.573 32.600 0.154 0.000 1.344 38 M HN 0.215 nan 8.290 nan 0.000 0.414 39 M N -0.528 119.041 119.600 -0.052 0.000 2.082 39 M HA -0.266 4.214 4.480 -0.000 0.000 0.258 39 M C 2.135 178.314 176.300 -0.200 0.000 1.069 39 M CA 1.584 56.801 55.300 -0.139 0.000 1.102 39 M CB -0.902 31.599 32.600 -0.165 0.000 1.336 39 M HN 0.275 nan 8.290 nan 0.000 0.404 40 Q N -0.022 119.598 119.800 -0.301 0.000 2.135 40 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 40 Q C 2.053 177.938 176.000 -0.192 0.000 0.981 40 Q CA 1.829 57.465 55.803 -0.280 0.000 0.856 40 Q CB -0.572 27.963 28.738 -0.339 0.000 0.902 40 Q HN 0.539 nan 8.270 nan 0.000 0.425 41 T N 0.320 114.765 114.554 -0.181 0.000 2.821 41 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 41 T C 1.974 176.451 174.700 -0.372 0.000 1.046 41 T CA 1.046 62.978 62.100 -0.281 0.000 1.139 41 T CB -0.045 68.627 68.868 -0.327 0.000 0.871 41 T HN 0.042 nan 8.240 nan 0.000 0.454 42 V N 1.562 121.303 119.914 -0.287 0.000 2.453 42 V HA -0.083 4.037 4.120 -0.000 0.000 0.247 42 V C 2.604 178.597 176.094 -0.168 0.000 1.048 42 V CA 1.382 63.538 62.300 -0.240 0.000 1.049 42 V CB -0.484 31.252 31.823 -0.145 0.000 0.672 42 V HN 0.248 nan 8.190 nan 0.000 0.457 43 R N 0.905 121.316 120.500 -0.149 0.000 2.070 43 R HA -0.123 4.217 4.340 -0.000 0.000 0.233 43 R C 2.295 178.547 176.300 -0.080 0.000 1.137 43 R CA 1.667 57.707 56.100 -0.099 0.000 0.945 43 R CB -0.558 29.687 30.300 -0.091 0.000 0.845 43 R HN 0.233 nan 8.270 nan 0.000 0.430 44 R N 0.214 120.653 120.500 -0.102 0.000 2.120 44 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 44 R C 2.204 178.456 176.300 -0.081 0.000 1.123 44 R CA 1.696 57.748 56.100 -0.080 0.000 0.975 44 R CB -0.852 29.395 30.300 -0.089 0.000 0.866 44 R HN 0.441 nan 8.270 nan 0.000 0.446 45 M N 0.706 120.231 119.600 -0.125 0.000 2.099 45 M HA -0.119 4.361 4.480 -0.000 0.000 0.262 45 M C 1.385 177.651 176.300 -0.056 0.000 1.067 45 M CA 1.642 56.869 55.300 -0.122 0.000 1.124 45 M CB 0.020 32.495 32.600 -0.208 0.000 1.353 45 M HN -0.074 nan 8.290 nan 0.000 0.410 46 E N 0.765 120.943 120.200 -0.036 0.000 2.110 46 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 46 E C 2.079 178.693 176.600 0.023 0.000 0.988 46 E CA 1.230 57.640 56.400 0.018 0.000 0.804 46 E CB -0.575 29.130 29.700 0.008 0.000 0.745 46 E HN 0.574 nan 8.360 nan 0.000 0.458 47 L N 0.732 121.961 121.223 0.011 0.000 2.046 47 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 47 L C 2.551 179.435 176.870 0.023 0.000 1.077 47 L CA 1.284 56.139 54.840 0.024 0.000 0.747 47 L CB -0.464 41.605 42.059 0.017 0.000 0.896 47 L HN 0.069 nan 8.230 nan 0.000 0.432 48 K N 0.809 121.212 120.400 0.005 0.000 2.057 48 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 48 K C 2.022 178.634 176.600 0.020 0.000 1.050 48 K CA 1.615 57.906 56.287 0.007 0.000 0.935 48 K CB -0.402 32.091 32.500 -0.011 0.000 0.715 48 K HN 0.172 nan 8.250 nan 0.000 0.439 49 A N 0.798 123.625 122.820 0.013 0.000 1.933 49 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 49 A C 2.024 179.648 177.584 0.067 0.000 1.175 49 A CA 2.131 54.183 52.037 0.024 0.000 0.628 49 A CB -1.046 17.955 19.000 0.002 0.000 0.814 49 A HN 0.615 nan 8.150 nan 0.000 0.444 50 D N -0.809 119.631 120.400 0.067 0.000 2.149 50 D HA -0.236 4.404 4.640 -0.000 0.000 0.198 50 D C 2.067 178.456 176.300 0.149 0.000 0.990 50 D CA 1.757 55.821 54.000 0.107 0.000 0.839 50 D CB -0.211 40.638 40.800 0.083 0.000 0.948 50 D HN 0.632 nan 8.370 nan 0.000 0.460 51 Q N -0.208 119.649 119.800 0.094 0.000 2.096 51 Q HA -0.064 4.276 4.340 -0.000 0.000 0.197 51 Q C 2.352 178.400 176.000 0.080 0.000 0.964 51 Q CA 0.565 56.412 55.803 0.074 0.000 0.838 51 Q CB -0.189 28.575 28.738 0.044 0.000 0.906 51 Q HN 0.371 nan 8.270 nan 0.000 0.444 52 L N 0.248 121.521 121.223 0.084 0.000 2.349 52 L HA -0.182 4.158 4.340 -0.000 0.000 0.220 52 L C 2.039 178.987 176.870 0.129 0.000 1.130 52 L CA 1.249 56.137 54.840 0.080 0.000 0.791 52 L CB -0.272 41.826 42.059 0.066 0.000 0.918 52 L HN 0.394 nan 8.230 nan 0.000 0.444 53 Y N -0.322 119.979 120.300 0.001 0.000 2.558 53 Y HA 0.022 4.572 4.550 -0.000 0.000 0.273 53 Y C 2.314 178.210 175.900 -0.007 0.000 1.100 53 Y CA 0.314 58.414 58.100 -0.001 0.000 1.276 53 Y CB 0.245 38.711 38.460 0.010 0.000 1.196 53 Y HN -0.112 nan 8.280 nan 0.000 0.527 54 K N 0.434 120.829 120.400 -0.008 0.000 2.211 54 K HA -0.188 4.132 4.320 -0.000 0.000 0.204 54 K C 1.530 178.067 176.600 -0.104 0.000 1.047 54 K CA 1.637 57.858 56.287 -0.109 0.000 0.935 54 K CB -0.132 32.360 32.500 -0.013 0.000 0.728 54 K HN 0.539 nan 8.250 nan 0.000 0.452 55 Q N 0.201 119.971 119.800 -0.050 0.000 2.444 55 Q HA 0.017 4.357 4.340 -0.000 0.000 0.206 55 Q C 0.027 175.989 176.000 -0.064 0.000 0.948 55 Q CA 0.198 55.974 55.803 -0.045 0.000 0.946 55 Q CB 0.400 29.130 28.738 -0.013 0.000 1.027 55 Q HN 0.111 nan 8.270 nan 0.000 0.513 56 K N -1.071 119.267 120.400 -0.103 0.000 3.553 56 K HA -0.187 4.133 4.320 -0.000 0.000 0.303 56 K C 0.844 177.423 176.600 -0.034 0.000 1.327 56 K CA 0.876 57.105 56.287 -0.097 0.000 0.983 56 K CB -1.561 30.885 32.500 -0.090 0.000 1.275 56 K HN 0.249 nan 8.250 nan 0.000 0.453 57 I N 0.595 121.162 120.570 -0.005 0.000 2.700 57 I HA -0.060 4.110 4.170 -0.000 0.000 0.261 57 I C 1.294 177.433 176.117 0.038 0.000 1.219 57 I CA 1.081 62.387 61.300 0.010 0.000 1.463 57 I CB -0.588 37.418 38.000 0.010 0.000 1.092 57 I HN 0.127 nan 8.210 nan 0.000 0.452 58 I N 2.047 122.669 120.570 0.088 0.000 2.389 58 I HA 0.305 4.475 4.170 -0.000 0.000 0.288 58 I C 0.178 176.410 176.117 0.192 0.000 0.999 58 I CA -0.465 60.931 61.300 0.160 0.000 1.129 58 I CB 1.382 39.540 38.000 0.263 0.000 1.288 58 I HN 0.005 nan 8.210 nan 0.000 0.444 59 R N 3.474 124.048 120.500 0.124 0.000 2.856 59 R HA 0.784 5.124 4.340 -0.000 0.000 0.258 59 R C 0.607 176.954 176.300 0.077 0.000 1.066 59 R CA -0.404 55.740 56.100 0.072 0.000 1.045 59 R CB 1.281 31.585 30.300 0.008 0.000 1.178 59 R HN 0.789 nan 8.270 nan 0.000 0.499 60 G N 0.931 109.714 108.800 -0.028 0.000 2.565 60 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.295 60 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.295 60 G C -0.497 174.252 174.900 -0.251 0.000 1.165 60 G CA 0.066 45.028 45.100 -0.230 0.000 0.977 60 G HN 0.391 nan 8.290 nan 0.000 0.546 61 F N 0.097 120.067 119.950 0.034 0.000 2.371 61 F HA 0.623 5.150 4.527 -0.000 0.000 0.329 61 F C 1.024 176.707 175.800 -0.194 0.000 1.107 61 F CA -0.071 57.866 58.000 -0.104 0.000 1.137 61 F CB 1.755 40.707 39.000 -0.081 0.000 1.214 61 F HN 0.628 nan 8.300 nan 0.000 0.536 62 C N 2.654 121.794 119.300 -0.266 0.000 3.319 62 C HA 0.346 4.806 4.460 -0.000 0.000 0.258 62 C C -0.975 173.776 174.990 -0.398 0.000 1.068 62 C CA -0.555 58.216 59.018 -0.411 0.000 1.193 62 C CB -1.886 25.168 27.740 -1.142 0.000 1.770 62 C HN 0.817 nan 8.230 nan 0.000 0.604 63 H N 2.202 121.223 119.070 -0.082 0.000 2.610 63 H HA 0.600 5.156 4.556 -0.000 0.000 0.336 63 H C 0.099 175.292 175.328 -0.225 0.000 1.087 63 H CA 0.434 56.423 56.048 -0.098 0.000 1.405 63 H CB 0.668 30.438 29.762 0.014 0.000 1.460 63 H HN 0.512 nan 8.280 nan 0.000 0.538 64 L N 1.909 123.110 121.223 -0.036 0.000 2.322 64 L HA 0.348 4.688 4.340 -0.000 0.000 0.269 64 L C 0.252 177.064 176.870 -0.097 0.000 1.012 64 L CA -0.891 53.901 54.840 -0.081 0.000 0.815 64 L CB 1.671 43.718 42.059 -0.021 0.000 1.295 64 L HN 0.850 nan 8.230 nan 0.000 0.438 65 C N -2.803 116.427 119.300 -0.116 0.000 2.976 65 C HA 0.229 4.689 4.460 -0.000 0.000 0.274 65 C C 0.303 175.186 174.990 -0.178 0.000 1.487 65 C CA -0.883 58.046 59.018 -0.149 0.000 1.789 65 C CB -1.403 26.247 27.740 -0.151 0.000 2.771 65 C HN 0.774 nan 8.230 nan 0.000 0.551 66 D N 0.865 121.179 120.400 -0.143 0.000 2.390 66 D HA 0.407 5.047 4.640 -0.000 0.000 0.249 66 D C 1.147 177.189 176.300 -0.431 0.000 1.144 66 D CA 0.930 54.828 54.000 -0.170 0.000 0.880 66 D CB 1.225 42.012 40.800 -0.022 0.000 1.182 66 D HN 0.817 nan 8.370 nan 0.000 0.451 67 G N 2.927 111.390 108.800 -0.562 0.000 2.238 67 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 67 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 67 G C 0.705 175.340 174.900 -0.442 0.000 0.996 67 G CA -0.067 44.491 45.100 -0.903 0.000 0.632 67 G HN 0.545 nan 8.290 nan 0.000 0.503 68 Q N -0.172 119.433 119.800 -0.326 0.000 2.179 68 Q HA 0.320 4.660 4.340 -0.000 0.000 0.213 68 Q C 1.541 177.402 176.000 -0.231 0.000 0.833 68 Q CA 0.127 55.783 55.803 -0.244 0.000 0.990 68 Q CB 0.432 29.037 28.738 -0.220 0.000 1.132 68 Q HN 0.549 nan 8.270 nan 0.000 0.493 69 E N 1.188 121.253 120.200 -0.225 0.000 2.204 69 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 69 E C 1.855 178.332 176.600 -0.206 0.000 0.990 69 E CA 1.116 57.386 56.400 -0.217 0.000 0.821 69 E CB -0.132 29.459 29.700 -0.180 0.000 0.750 69 E HN 0.414 nan 8.360 nan 0.000 0.477 70 A N 0.744 123.460 122.820 -0.174 0.000 1.881 70 A HA -0.333 3.987 4.320 -0.000 0.000 0.219 70 A C 2.363 179.840 177.584 -0.178 0.000 1.215 70 A CA 1.896 53.837 52.037 -0.158 0.000 0.648 70 A CB -1.289 17.635 19.000 -0.126 0.000 0.832 70 A HN 0.453 nan 8.150 nan 0.000 0.455 71 C N -0.457 118.738 119.300 -0.174 0.000 2.504 71 C HA -0.239 4.221 4.460 -0.000 0.000 0.285 71 C C 3.003 177.830 174.990 -0.272 0.000 1.225 71 C CA 0.863 59.787 59.018 -0.155 0.000 1.755 71 C CB -1.963 25.729 27.740 -0.080 0.000 2.065 71 C HN 0.841 nan 8.230 nan 0.000 0.452 72 C N 2.312 121.258 119.300 -0.590 0.000 2.349 72 C HA -0.137 4.323 4.460 -0.000 0.000 0.274 72 C C 2.512 177.273 174.990 -0.383 0.000 1.178 72 C CA 1.634 60.106 59.018 -0.910 0.000 1.769 72 C CB -2.000 25.095 27.740 -1.075 0.000 2.047 72 C HN 0.547 nan 8.230 nan 0.000 0.448 73 V N 1.799 121.537 119.914 -0.294 0.000 2.594 73 V HA 0.068 4.188 4.120 -0.000 0.000 0.253 73 V C 2.597 178.537 176.094 -0.257 0.000 1.069 73 V CA 2.169 64.338 62.300 -0.218 0.000 1.082 73 V CB -1.890 29.821 31.823 -0.187 0.000 0.680 73 V HN 0.702 nan 8.190 nan 0.000 0.469 74 G N -0.241 108.416 108.800 -0.239 0.000 2.492 74 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.214 74 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.214 74 G C 1.335 176.153 174.900 -0.137 0.000 1.147 74 G CA 0.245 45.200 45.100 -0.242 0.000 0.809 74 G HN 0.363 nan 8.290 nan 0.000 0.533 75 L N 0.853 122.038 121.223 -0.063 0.000 2.156 75 L HA 0.111 4.451 4.340 -0.000 0.000 0.208 75 L C 2.440 179.319 176.870 0.014 0.000 1.095 75 L CA 1.255 56.107 54.840 0.020 0.000 0.770 75 L CB -0.619 41.520 42.059 0.133 0.000 0.914 75 L HN 0.219 nan 8.230 nan 0.000 0.439 76 E N -0.275 119.914 120.200 -0.020 0.000 2.338 76 E HA -0.097 4.253 4.350 -0.000 0.000 0.197 76 E C 2.098 178.682 176.600 -0.027 0.000 1.007 76 E CA 1.005 57.394 56.400 -0.018 0.000 0.849 76 E CB 0.026 29.692 29.700 -0.057 0.000 0.774 76 E HN 0.372 nan 8.360 nan 0.000 0.506 77 A N -0.515 122.263 122.820 -0.071 0.000 2.021 77 A HA 0.177 4.497 4.320 -0.000 0.000 0.216 77 A C 2.122 179.709 177.584 0.005 0.000 1.163 77 A CA 0.962 52.968 52.037 -0.051 0.000 0.676 77 A CB -0.336 18.521 19.000 -0.238 0.000 0.818 77 A HN 0.299 nan 8.150 nan 0.000 0.453 78 G N -0.215 108.585 108.800 0.001 0.000 3.189 78 G HA2 0.441 4.401 3.960 -0.000 0.000 0.225 78 G HA3 0.441 4.401 3.960 -0.000 0.000 0.225 78 G C 0.377 175.301 174.900 0.040 0.000 1.159 78 G CA 0.542 45.661 45.100 0.031 0.000 0.763 78 G HN 0.672 nan 8.290 nan 0.000 0.549 79 I N -3.439 117.152 120.570 0.035 0.000 3.074 79 I HA 0.577 4.747 4.170 -0.000 0.000 0.310 79 I C -1.158 174.975 176.117 0.026 0.000 1.153 79 I CA -1.616 59.705 61.300 0.036 0.000 0.993 79 I CB 1.739 39.764 38.000 0.043 0.000 1.237 79 I HN -0.160 nan 8.210 nan 0.000 0.443 80 N N 2.702 121.415 118.700 0.021 0.000 2.434 80 N HA 0.404 5.144 4.740 -0.000 0.000 0.266 80 N C -2.008 173.494 175.510 -0.013 0.000 1.223 80 N CA -1.334 51.721 53.050 0.008 0.000 0.972 80 N CB 0.192 38.685 38.487 0.010 0.000 1.207 80 N HN 0.494 nan 8.380 nan 0.000 0.525 81 P HA -0.139 nan 4.420 nan 0.000 0.222 81 P C 0.685 177.938 177.300 -0.078 0.000 1.147 81 P CA 1.327 64.398 63.100 -0.047 0.000 0.790 81 P CB -0.172 31.503 31.700 -0.042 0.000 0.780 82 T N -4.765 109.752 114.554 -0.062 0.000 3.129 82 T HA 0.067 4.417 4.350 -0.000 0.000 0.251 82 T C 0.550 175.162 174.700 -0.147 0.000 1.117 82 T CA -0.211 61.835 62.100 -0.090 0.000 1.034 82 T CB -0.418 68.441 68.868 -0.015 0.000 0.968 82 T HN -0.031 nan 8.240 nan 0.000 0.526 83 D N 1.296 121.636 120.400 -0.099 0.000 2.423 83 D HA 0.282 4.922 4.640 -0.000 0.000 0.255 83 D C 0.065 176.254 176.300 -0.184 0.000 1.174 83 D CA -0.257 53.720 54.000 -0.038 0.000 1.008 83 D CB 0.637 41.471 40.800 0.058 0.000 1.101 83 D HN 0.379 nan 8.370 nan 0.000 0.516 84 H N -0.073 119.078 119.070 0.135 0.000 2.524 84 H HA 0.578 5.134 4.556 -0.000 0.000 0.353 84 H C -0.688 174.752 175.328 0.188 0.000 1.136 84 H CA -0.685 55.494 56.048 0.218 0.000 1.193 84 H CB 2.493 32.434 29.762 0.297 0.000 1.558 84 H HN 0.145 nan 8.280 nan 0.000 0.515 85 L N 3.508 124.923 121.223 0.320 0.000 2.455 85 L HA 0.554 4.894 4.340 -0.000 0.000 0.264 85 L C -1.626 175.358 176.870 0.190 0.000 0.968 85 L CA -0.595 54.373 54.840 0.214 0.000 0.827 85 L CB 2.228 44.396 42.059 0.182 0.000 1.317 85 L HN 0.614 nan 8.230 nan 0.000 0.407 86 I N 3.223 123.826 120.570 0.056 0.000 2.647 86 I HA 0.653 4.823 4.170 -0.000 0.000 0.295 86 I C -0.884 175.129 176.117 -0.172 0.000 1.078 86 I CA 0.073 61.326 61.300 -0.078 0.000 1.048 86 I CB 2.440 40.449 38.000 0.016 0.000 1.239 86 I HN 0.738 nan 8.210 nan 0.000 0.421 87 T N 3.876 118.277 114.554 -0.254 0.000 2.778 87 T HA 0.799 5.149 4.350 -0.000 0.000 0.293 87 T C -0.106 174.460 174.700 -0.225 0.000 1.144 87 T CA 0.236 62.178 62.100 -0.264 0.000 1.010 87 T CB 1.547 70.180 68.868 -0.391 0.000 1.325 87 T HN 0.731 nan 8.240 nan 0.000 0.515 88 A N 0.366 123.023 122.820 -0.272 0.000 3.293 88 A HA 0.506 4.826 4.320 -0.000 0.000 0.163 88 A C 0.521 177.895 177.584 -0.350 0.000 2.052 88 A CA 0.452 52.299 52.037 -0.317 0.000 1.062 88 A CB -0.775 17.947 19.000 -0.464 0.000 1.908 88 A HN 1.050 nan 8.150 nan 0.000 0.790 89 Y N -1.695 118.438 120.300 -0.277 0.000 2.571 89 Y HA 0.561 5.111 4.550 -0.000 0.000 0.275 89 Y C 0.844 176.553 175.900 -0.318 0.000 1.179 89 Y CA -0.124 57.774 58.100 -0.336 0.000 1.242 89 Y CB -0.159 38.005 38.460 -0.494 0.000 1.126 89 Y HN 0.322 nan 8.280 nan 0.000 0.524 90 R N 1.364 121.651 120.500 -0.356 0.000 2.983 90 R HA 0.642 4.982 4.340 -0.000 0.000 0.300 90 R C -0.199 176.024 176.300 -0.128 0.000 1.367 90 R CA 0.017 55.965 56.100 -0.252 0.000 1.564 90 R CB 0.018 30.127 30.300 -0.317 0.000 1.314 90 R HN 0.341 nan 8.270 nan 0.000 0.622 91 A N 0.698 123.480 122.820 -0.063 0.000 2.574 91 A HA 0.184 4.504 4.320 -0.000 0.000 0.283 91 A C 0.456 178.184 177.584 0.241 0.000 1.270 91 A CA -0.283 51.866 52.037 0.186 0.000 0.945 91 A CB -0.217 18.954 19.000 0.285 0.000 1.127 91 A HN 0.732 nan 8.150 nan 0.000 0.522 92 H N -0.722 118.396 119.070 0.080 0.000 2.363 92 H HA -0.065 4.491 4.556 -0.000 0.000 0.301 92 H C 2.401 177.730 175.328 0.001 0.000 1.074 92 H CA 0.697 56.765 56.048 0.033 0.000 1.354 92 H CB 0.258 30.020 29.762 -0.001 0.000 1.397 92 H HN 0.529 nan 8.280 nan 0.000 0.516 93 G N 0.773 109.605 108.800 0.053 0.000 2.459 93 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 93 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 93 G C 1.210 176.031 174.900 -0.132 0.000 1.183 93 G CA 0.840 45.882 45.100 -0.096 0.000 0.776 93 G HN 0.229 nan 8.290 nan 0.000 0.552 94 F N 1.269 121.172 119.950 -0.078 0.000 2.134 94 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 94 F C 3.153 178.641 175.800 -0.521 0.000 1.097 94 F CA 1.643 59.505 58.000 -0.231 0.000 1.264 94 F CB -0.933 37.988 39.000 -0.131 0.000 1.001 94 F HN 0.027 nan 8.300 nan 0.000 0.479 95 T N 0.127 114.499 114.554 -0.303 0.000 2.737 95 T HA -0.263 4.087 4.350 -0.000 0.000 0.269 95 T C 1.719 176.317 174.700 -0.171 0.000 1.040 95 T CA 1.573 63.430 62.100 -0.404 0.000 1.142 95 T CB -0.605 68.228 68.868 -0.059 0.000 0.861 95 T HN 0.235 nan 8.240 nan 0.000 0.456 96 F N 2.186 122.025 119.950 -0.185 0.000 2.187 96 F HA -0.059 4.468 4.527 -0.000 0.000 0.295 96 F C 2.635 178.348 175.800 -0.146 0.000 1.091 96 F CA 1.636 59.552 58.000 -0.140 0.000 1.308 96 F CB -0.898 38.035 39.000 -0.111 0.000 1.030 96 F HN 0.194 nan 8.300 nan 0.000 0.487 97 T N -1.787 112.599 114.554 -0.280 0.000 2.929 97 T HA -0.114 4.236 4.350 -0.000 0.000 0.271 97 T C 1.795 176.315 174.700 -0.300 0.000 1.085 97 T CA 0.813 62.711 62.100 -0.337 0.000 1.125 97 T CB -0.408 68.338 68.868 -0.202 0.000 0.874 97 T HN 0.178 nan 8.240 nan 0.000 0.494 98 R N 0.622 120.948 120.500 -0.291 0.000 2.466 98 R HA 0.363 4.703 4.340 -0.000 0.000 0.279 98 R C 1.657 177.827 176.300 -0.216 0.000 0.976 98 R CA 0.595 56.553 56.100 -0.236 0.000 1.081 98 R CB 0.318 30.427 30.300 -0.319 0.000 1.215 98 R HN 0.664 nan 8.270 nan 0.000 0.546 99 G N 0.338 108.976 108.800 -0.270 0.000 2.391 99 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.204 99 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.204 99 G C -0.148 174.669 174.900 -0.139 0.000 1.012 99 G CA -0.659 44.322 45.100 -0.199 0.000 0.651 99 G HN 0.149 nan 8.290 nan 0.000 0.494 100 L N 2.968 124.135 121.223 -0.093 0.000 2.453 100 L HA 0.535 4.875 4.340 -0.000 0.000 0.272 100 L C 1.530 178.455 176.870 0.092 0.000 1.182 100 L CA 0.629 55.470 54.840 0.002 0.000 0.858 100 L CB 1.152 43.228 42.059 0.028 0.000 1.120 100 L HN 0.654 nan 8.230 nan 0.000 0.474 101 S N 2.316 118.071 115.700 0.091 0.000 2.585 101 S HA 0.196 4.666 4.470 -0.000 0.000 0.273 101 S C 1.235 175.915 174.600 0.133 0.000 1.339 101 S CA -0.745 57.537 58.200 0.137 0.000 1.028 101 S CB 1.009 64.236 63.200 0.045 0.000 0.906 101 S HN 0.347 nan 8.310 nan 0.000 0.528 102 V N 2.686 122.662 119.914 0.103 0.000 2.594 102 V HA -0.132 3.988 4.120 -0.000 0.000 0.253 102 V C 2.805 178.900 176.094 0.000 0.000 1.069 102 V CA 1.929 64.216 62.300 -0.022 0.000 1.082 102 V CB -1.199 30.544 31.823 -0.132 0.000 0.680 102 V HN 0.837 nan 8.190 nan 0.000 0.469 103 R N 0.418 120.919 120.500 0.001 0.000 2.070 103 R HA -0.182 4.158 4.340 -0.000 0.000 0.233 103 R C 2.410 178.788 176.300 0.129 0.000 1.137 103 R CA 2.089 58.205 56.100 0.027 0.000 0.945 103 R CB -0.262 29.912 30.300 -0.211 0.000 0.845 103 R HN 0.707 nan 8.270 nan 0.000 0.430 104 E N 0.101 120.352 120.200 0.085 0.000 2.107 104 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 104 E C 2.009 178.661 176.600 0.087 0.000 0.982 104 E CA 1.117 57.586 56.400 0.116 0.000 0.809 104 E CB -0.150 29.602 29.700 0.088 0.000 0.756 104 E HN 0.354 nan 8.360 nan 0.000 0.459 105 I N 1.331 121.932 120.570 0.051 0.000 2.163 105 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 105 I C 2.484 178.573 176.117 -0.046 0.000 1.085 105 I CA 1.220 62.516 61.300 -0.006 0.000 1.347 105 I CB -0.401 37.578 38.000 -0.035 0.000 1.044 105 I HN 0.121 nan 8.210 nan 0.000 0.408 106 L N 0.687 121.899 121.223 -0.019 0.000 2.093 106 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 106 L C 2.797 179.680 176.870 0.023 0.000 1.085 106 L CA 1.221 56.051 54.840 -0.018 0.000 0.755 106 L CB -0.619 41.446 42.059 0.010 0.000 0.904 106 L HN 0.241 nan 8.230 nan 0.000 0.435 107 A N -0.520 122.353 122.820 0.088 0.000 2.121 107 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 107 A C 2.122 179.737 177.584 0.051 0.000 1.154 107 A CA 1.531 53.614 52.037 0.077 0.000 0.679 107 A CB -0.248 18.870 19.000 0.197 0.000 0.795 107 A HN 0.371 nan 8.150 nan 0.000 0.458 108 E N 0.175 120.407 120.200 0.054 0.000 2.086 108 E HA 0.008 4.358 4.350 -0.000 0.000 0.190 108 E C 1.761 178.385 176.600 0.039 0.000 0.975 108 E CA 0.708 57.143 56.400 0.058 0.000 0.813 108 E CB -0.424 29.323 29.700 0.077 0.000 0.768 108 E HN 0.535 nan 8.360 nan 0.000 0.457 109 L N 0.625 121.847 121.223 -0.001 0.000 2.081 109 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 109 L C 2.294 179.177 176.870 0.021 0.000 1.080 109 L CA 1.943 56.779 54.840 -0.007 0.000 0.754 109 L CB -0.748 41.263 42.059 -0.080 0.000 0.893 109 L HN 0.325 nan 8.230 nan 0.000 0.433 110 T N -3.230 111.330 114.554 0.011 0.000 3.113 110 T HA 0.190 4.540 4.350 -0.000 0.000 0.256 110 T C 1.217 175.921 174.700 0.007 0.000 1.131 110 T CA 0.303 62.408 62.100 0.008 0.000 1.074 110 T CB -0.042 68.817 68.868 -0.015 0.000 0.944 110 T HN 0.465 nan 8.240 nan 0.000 0.516 111 G N 2.347 111.159 108.800 0.019 0.000 2.370 111 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.295 111 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.295 111 G C -0.245 174.657 174.900 0.003 0.000 1.045 111 G CA -0.597 44.518 45.100 0.025 0.000 1.199 111 G HN 0.520 nan 8.290 nan 0.000 0.513 112 R N -0.171 120.326 120.500 -0.004 0.000 2.902 112 R HA 0.493 4.833 4.340 -0.000 0.000 0.258 112 R C 1.721 178.019 176.300 -0.003 0.000 1.071 112 R CA -0.591 55.489 56.100 -0.032 0.000 1.024 112 R CB 0.725 30.966 30.300 -0.098 0.000 1.184 112 R HN 0.507 nan 8.270 nan 0.000 0.492 113 K N -0.321 120.071 120.400 -0.013 0.000 2.097 113 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 113 K C 1.281 177.915 176.600 0.057 0.000 1.049 113 K CA 1.882 58.180 56.287 0.017 0.000 0.933 113 K CB -0.210 32.293 32.500 0.006 0.000 0.717 113 K HN 0.616 nan 8.250 nan 0.000 0.442 114 G N 1.458 110.300 108.800 0.069 0.000 3.327 114 G HA2 0.195 4.155 3.960 -0.000 0.000 0.240 114 G HA3 0.195 4.155 3.960 -0.000 0.000 0.240 114 G C 0.313 175.318 174.900 0.174 0.000 1.222 114 G CA -0.135 45.065 45.100 0.167 0.000 0.871 114 G HN 0.424 nan 8.290 nan 0.000 0.525 115 G N -0.894 107.974 108.800 0.112 0.000 2.539 115 G HA2 0.253 4.213 3.960 -0.000 0.000 0.258 115 G HA3 0.253 4.213 3.960 -0.000 0.000 0.258 115 G C 1.352 176.321 174.900 0.115 0.000 1.202 115 G CA 0.190 45.356 45.100 0.111 0.000 0.851 115 G HN 0.571 nan 8.290 nan 0.000 0.556 116 C N -0.521 118.848 119.300 0.115 0.000 2.491 116 C HA 0.420 4.880 4.460 -0.000 0.000 0.277 116 C C 2.180 177.249 174.990 0.132 0.000 1.455 116 C CA 0.379 59.468 59.018 0.118 0.000 1.758 116 C CB -1.104 26.707 27.740 0.119 0.000 1.745 116 C HN 0.731 nan 8.230 nan 0.000 0.558 117 A N -0.429 122.474 122.820 0.139 0.000 2.503 117 A HA 0.446 4.766 4.320 -0.000 0.000 0.263 117 A C 1.014 178.671 177.584 0.121 0.000 1.258 117 A CA -0.149 51.973 52.037 0.142 0.000 0.936 117 A CB -0.428 18.685 19.000 0.189 0.000 1.070 117 A HN 0.584 nan 8.150 nan 0.000 0.522 118 K N -1.684 118.781 120.400 0.108 0.000 3.160 118 K HA -0.209 4.111 4.320 -0.000 0.000 0.280 118 K C 0.839 177.485 176.600 0.077 0.000 1.154 118 K CA 0.692 57.036 56.287 0.095 0.000 0.822 118 K CB -1.898 30.672 32.500 0.116 0.000 1.239 118 K HN 1.697 nan 8.250 nan 0.000 0.489 119 G N -0.273 108.576 108.800 0.082 0.000 2.148 119 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.254 119 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.254 119 G C 0.744 175.690 174.900 0.077 0.000 0.981 119 G CA 0.615 45.757 45.100 0.069 0.000 0.670 119 G HN 0.249 nan 8.290 nan 0.000 0.528 120 K N -0.076 120.383 120.400 0.098 0.000 2.243 120 K HA 0.099 4.419 4.320 -0.000 0.000 0.201 120 K C 2.424 179.098 176.600 0.125 0.000 1.051 120 K CA 1.339 57.682 56.287 0.094 0.000 0.970 120 K CB -0.101 32.463 32.500 0.107 0.000 0.755 120 K HN 0.477 nan 8.250 nan 0.000 0.465 121 G N -0.080 108.827 108.800 0.177 0.000 2.724 121 G HA2 0.289 4.249 3.960 -0.000 0.000 0.205 121 G HA3 0.289 4.249 3.960 -0.000 0.000 0.205 121 G C 0.695 175.782 174.900 0.312 0.000 1.112 121 G CA 0.549 45.816 45.100 0.278 0.000 0.793 121 G HN 0.464 nan 8.290 nan 0.000 0.526 122 G N -0.018 108.906 108.800 0.206 0.000 2.553 122 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.242 122 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.242 122 G C 1.160 176.155 174.900 0.158 0.000 1.277 122 G CA 0.667 45.868 45.100 0.169 0.000 0.910 122 G HN 0.933 nan 8.290 nan 0.000 0.576 123 S N -0.720 115.080 115.700 0.167 0.000 2.387 123 S HA 0.035 4.505 4.470 -0.000 0.000 0.226 123 S C 2.546 177.251 174.600 0.174 0.000 1.026 123 S CA 2.211 60.545 58.200 0.223 0.000 0.972 123 S CB -0.310 63.062 63.200 0.287 0.000 0.814 123 S HN 0.490 nan 8.310 nan 0.000 0.477 124 M N 0.537 120.127 119.600 -0.018 0.000 2.558 124 M HA 0.103 4.583 4.480 -0.000 0.000 0.255 124 M C -0.235 175.740 176.300 -0.541 0.000 1.113 124 M CA 0.576 55.688 55.300 -0.313 0.000 1.097 124 M CB 0.159 32.438 32.600 -0.535 0.000 1.426 124 M HN 0.217 nan 8.290 nan 0.000 0.488 125 H N 0.380 119.504 119.070 0.090 0.000 2.439 125 H HA 0.466 5.022 4.556 -0.000 0.000 0.239 125 H C -0.864 174.439 175.328 -0.042 0.000 1.432 125 H CA -0.078 55.968 56.048 -0.004 0.000 1.373 125 H CB -0.122 29.737 29.762 0.163 0.000 1.463 125 H HN 0.237 nan 8.280 nan 0.000 0.530 126 M N 1.827 121.377 119.600 -0.084 0.000 2.436 126 M HA 0.412 4.892 4.480 -0.000 0.000 0.331 126 M C -1.127 175.089 176.300 -0.141 0.000 1.135 126 M CA -0.666 54.659 55.300 0.042 0.000 0.987 126 M CB 1.882 34.587 32.600 0.175 0.000 1.687 126 M HN 0.227 nan 8.290 nan 0.000 0.445 127 Y N 0.367 120.811 120.300 0.240 0.000 2.576 127 Y HA 0.915 5.465 4.550 -0.000 0.000 0.346 127 Y C -0.080 175.946 175.900 0.210 0.000 1.018 127 Y CA -0.831 57.393 58.100 0.207 0.000 1.050 127 Y CB 2.100 40.604 38.460 0.073 0.000 1.280 127 Y HN 0.803 nan 8.280 nan 0.000 0.474 128 A N 0.571 123.593 122.820 0.337 0.000 2.467 128 A HA 0.603 4.923 4.320 -0.000 0.000 0.301 128 A C -1.547 176.085 177.584 0.079 0.000 1.126 128 A CA -1.134 51.005 52.037 0.170 0.000 0.632 128 A CB 0.727 19.794 19.000 0.111 0.000 1.331 128 A HN 0.445 nan 8.150 nan 0.000 0.482 129 K N 1.686 122.100 120.400 0.023 0.000 2.366 129 K HA 0.088 4.408 4.320 -0.000 0.000 0.272 129 K C 0.130 176.692 176.600 -0.064 0.000 1.151 129 K CA 1.411 57.686 56.287 -0.021 0.000 1.173 129 K CB -1.135 31.348 32.500 -0.029 0.000 0.853 129 K HN 0.630 nan 8.250 nan 0.000 0.473 130 N N 1.790 120.403 118.700 -0.145 0.000 2.741 130 N HA -0.279 4.461 4.740 -0.000 0.000 0.250 130 N C -1.108 174.217 175.510 -0.309 0.000 1.115 130 N CA 0.956 53.855 53.050 -0.251 0.000 0.724 130 N CB -1.573 36.767 38.487 -0.244 0.000 1.090 130 N HN 0.446 nan 8.380 nan 0.000 0.558 131 F N 0.589 120.224 119.950 -0.525 0.000 2.445 131 F HA 0.390 4.917 4.527 -0.000 0.000 0.348 131 F C 0.159 175.723 175.800 -0.392 0.000 1.125 131 F CA -0.996 56.797 58.000 -0.344 0.000 0.983 131 F CB 0.403 39.319 39.000 -0.140 0.000 1.198 131 F HN 0.007 nan 8.300 nan 0.000 0.436 132 Y N 4.435 124.509 120.300 -0.376 0.000 2.461 132 Y HA 0.449 4.999 4.550 -0.000 0.000 0.277 132 Y C 1.402 177.010 175.900 -0.487 0.000 1.182 132 Y CA 0.301 58.284 58.100 -0.196 0.000 1.276 132 Y CB -0.269 38.162 38.460 -0.048 0.000 1.087 132 Y HN 0.854 nan 8.280 nan 0.000 0.519 133 G N -0.293 107.741 108.800 -1.278 0.000 2.526 133 G HA2 0.057 4.017 3.960 -0.000 0.000 0.250 133 G HA3 0.057 4.017 3.960 -0.000 0.000 0.250 133 G C -0.146 174.338 174.900 -0.693 0.000 1.289 133 G CA -0.767 43.569 45.100 -1.274 0.000 0.947 133 G HN 0.522 nan 8.290 nan 0.000 0.517 134 G N 0.045 108.607 108.800 -0.397 0.000 2.367 134 G HA2 0.624 4.584 3.960 -0.000 0.000 0.314 134 G HA3 0.624 4.584 3.960 -0.000 0.000 0.314 134 G C -0.360 174.453 174.900 -0.144 0.000 1.130 134 G CA -0.335 44.641 45.100 -0.206 0.000 0.864 134 G HN 0.815 nan 8.290 nan 0.000 0.486 135 N N 0.590 119.256 118.700 -0.057 0.000 2.240 135 N HA 0.385 5.125 4.740 -0.000 0.000 0.302 135 N C 0.341 175.885 175.510 0.057 0.000 1.106 135 N CA -0.656 52.444 53.050 0.082 0.000 0.778 135 N CB 2.527 41.050 38.487 0.060 0.000 1.431 135 N HN 0.533 nan 8.380 nan 0.000 0.479 136 G N 0.464 109.330 108.800 0.109 0.000 3.233 136 G HA2 0.165 4.125 3.960 -0.000 0.000 0.234 136 G HA3 0.165 4.125 3.960 -0.000 0.000 0.234 136 G C 0.269 175.170 174.900 0.002 0.000 1.137 136 G CA 0.046 45.158 45.100 0.019 0.000 0.763 136 G HN 0.429 nan 8.290 nan 0.000 0.549 137 I N 2.106 122.704 120.570 0.047 0.000 2.315 137 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 137 I C 0.279 176.411 176.117 0.025 0.000 1.006 137 I CA -0.915 60.397 61.300 0.020 0.000 1.265 137 I CB 1.433 39.447 38.000 0.023 0.000 1.387 137 I HN -0.304 nan 8.210 nan 0.000 0.475 138 V N 6.923 126.850 119.914 0.022 0.000 2.509 138 V HA 0.204 4.324 4.120 -0.000 0.000 0.297 138 V C 1.355 177.431 176.094 -0.031 0.000 1.014 138 V CA 1.540 63.857 62.300 0.029 0.000 1.127 138 V CB 0.204 32.050 31.823 0.040 0.000 0.925 138 V HN 1.157 nan 8.190 nan 0.000 0.480 139 G N 4.515 113.277 108.800 -0.063 0.000 2.225 139 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.254 139 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.254 139 G C 1.012 175.837 174.900 -0.125 0.000 0.988 139 G CA 0.444 45.461 45.100 -0.137 0.000 0.625 139 G HN 1.289 nan 8.290 nan 0.000 0.527 140 A N 0.498 123.276 122.820 -0.070 0.000 2.015 140 A HA 0.067 4.387 4.320 -0.000 0.000 0.219 140 A C 2.225 179.774 177.584 -0.058 0.000 1.163 140 A CA 2.313 54.318 52.037 -0.054 0.000 0.646 140 A CB -0.293 18.697 19.000 -0.016 0.000 0.806 140 A HN 0.994 nan 8.150 nan 0.000 0.448 141 Q N 0.160 119.925 119.800 -0.058 0.000 2.435 141 Q HA 0.002 4.342 4.340 -0.000 0.000 0.207 141 Q C 1.539 177.510 176.000 -0.049 0.000 0.956 141 Q CA 1.478 57.253 55.803 -0.047 0.000 0.917 141 Q CB -0.797 27.909 28.738 -0.053 0.000 0.997 141 Q HN 0.376 nan 8.270 nan 0.000 0.497 142 V N 1.846 121.697 119.914 -0.105 0.000 2.283 142 V HA -0.107 4.013 4.120 -0.000 0.000 0.243 142 V C -0.549 175.499 176.094 -0.078 0.000 1.039 142 V CA 1.594 63.817 62.300 -0.128 0.000 1.016 142 V CB -1.599 29.995 31.823 -0.381 0.000 0.650 142 V HN 0.259 nan 8.190 nan 0.000 0.449 143 P HA -0.129 nan 4.420 nan 0.000 0.215 143 P C 2.020 179.310 177.300 -0.017 0.000 1.153 143 P CA 1.404 64.470 63.100 -0.057 0.000 0.853 143 P CB -0.068 31.589 31.700 -0.072 0.000 0.788 144 L N -1.176 120.027 121.223 -0.034 0.000 2.043 144 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 144 L C 2.567 179.403 176.870 -0.056 0.000 1.075 144 L CA 2.212 57.023 54.840 -0.048 0.000 0.752 144 L CB -1.728 40.305 42.059 -0.044 0.000 0.891 144 L HN 0.125 nan 8.230 nan 0.000 0.432 145 G N -0.630 108.167 108.800 -0.005 0.000 2.408 145 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 145 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 145 G C 1.734 176.670 174.900 0.060 0.000 1.150 145 G CA 0.721 45.836 45.100 0.026 0.000 0.776 145 G HN 0.479 nan 8.290 nan 0.000 0.542 146 A N 0.733 123.638 122.820 0.141 0.000 2.067 146 A HA 0.223 4.543 4.320 -0.000 0.000 0.219 146 A C 2.574 180.212 177.584 0.090 0.000 1.158 146 A CA 1.869 54.010 52.037 0.172 0.000 0.661 146 A CB -0.726 18.427 19.000 0.255 0.000 0.801 146 A HN 0.461 nan 8.150 nan 0.000 0.452 147 G N 0.381 109.199 108.800 0.029 0.000 2.434 147 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.214 147 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.214 147 G C 1.473 176.322 174.900 -0.085 0.000 1.202 147 G CA 1.085 46.176 45.100 -0.014 0.000 0.788 147 G HN 0.454 nan 8.290 nan 0.000 0.539 148 I N 1.750 122.219 120.570 -0.169 0.000 2.264 148 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 148 I C 3.265 179.264 176.117 -0.195 0.000 1.111 148 I CA 0.958 62.089 61.300 -0.281 0.000 1.382 148 I CB -0.193 37.558 38.000 -0.416 0.000 1.060 148 I HN 0.245 nan 8.210 nan 0.000 0.418 149 A N 0.935 123.701 122.820 -0.089 0.000 1.865 149 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 149 A C 2.297 179.878 177.584 -0.004 0.000 1.191 149 A CA 2.043 54.058 52.037 -0.037 0.000 0.623 149 A CB -1.014 17.984 19.000 -0.004 0.000 0.826 149 A HN 0.424 nan 8.150 nan 0.000 0.444 150 L N -0.197 121.049 121.223 0.038 0.000 2.042 150 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 150 L C 2.589 179.478 176.870 0.033 0.000 1.076 150 L CA 2.423 57.308 54.840 0.075 0.000 0.749 150 L CB -0.739 41.385 42.059 0.109 0.000 0.893 150 L HN 0.359 nan 8.230 nan 0.000 0.432 151 A N -0.940 121.850 122.820 -0.049 0.000 1.908 151 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 151 A C 2.390 179.983 177.584 0.015 0.000 1.181 151 A CA 1.965 53.959 52.037 -0.072 0.000 0.627 151 A CB -1.568 17.333 19.000 -0.164 0.000 0.818 151 A HN 0.685 nan 8.150 nan 0.000 0.445 152 C N -0.649 118.632 119.300 -0.033 0.000 2.418 152 C HA -0.141 4.319 4.460 -0.000 0.000 0.280 152 C C 2.731 177.757 174.990 0.059 0.000 1.223 152 C CA 1.465 60.490 59.018 0.012 0.000 1.736 152 C CB -1.091 26.651 27.740 0.003 0.000 2.056 152 C HN 0.774 nan 8.230 nan 0.000 0.459 153 K N -0.386 120.050 120.400 0.060 0.000 2.089 153 K HA -0.288 4.032 4.320 -0.000 0.000 0.210 153 K C 2.035 178.673 176.600 0.063 0.000 1.048 153 K CA 2.190 58.512 56.287 0.058 0.000 0.926 153 K CB -0.593 31.946 32.500 0.065 0.000 0.714 153 K HN 0.630 nan 8.250 nan 0.000 0.448 154 Y N 1.457 121.734 120.300 -0.037 0.000 2.315 154 Y HA -0.153 4.397 4.550 -0.000 0.000 0.288 154 Y C 1.214 177.094 175.900 -0.032 0.000 1.154 154 Y CA 1.698 59.770 58.100 -0.047 0.000 1.229 154 Y CB 0.111 38.535 38.460 -0.060 0.000 0.980 154 Y HN 0.256 nan 8.280 nan 0.000 0.540 155 N N -0.168 118.619 118.700 0.145 0.000 2.236 155 N HA 0.101 4.841 4.740 -0.000 0.000 0.196 155 N C 0.703 176.229 175.510 0.027 0.000 1.114 155 N CA 0.802 53.904 53.050 0.087 0.000 0.859 155 N CB 0.053 38.606 38.487 0.110 0.000 0.982 155 N HN 0.298 nan 8.380 nan 0.000 0.493 156 G N 2.208 111.013 108.800 0.009 0.000 2.142 156 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.255 156 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.255 156 G C 0.614 175.525 174.900 0.019 0.000 0.803 156 G CA 0.522 45.624 45.100 0.003 0.000 1.195 156 G HN 0.142 nan 8.290 nan 0.000 0.366 157 K N 0.489 120.913 120.400 0.039 0.000 2.536 157 K HA 0.168 4.488 4.320 -0.000 0.000 0.203 157 K C 0.808 177.438 176.600 0.051 0.000 1.063 157 K CA 0.021 56.336 56.287 0.047 0.000 1.063 157 K CB 0.661 33.201 32.500 0.067 0.000 0.843 157 K HN 0.397 nan 8.250 nan 0.000 0.521 158 D N 1.421 121.846 120.400 0.042 0.000 3.077 158 D HA -0.171 4.469 4.640 -0.000 0.000 0.217 158 D C -0.437 175.898 176.300 0.058 0.000 1.162 158 D CA 1.140 55.163 54.000 0.039 0.000 0.943 158 D CB -0.591 40.226 40.800 0.029 0.000 1.122 158 D HN 0.409 nan 8.370 nan 0.000 0.413 159 E N -0.416 119.836 120.200 0.087 0.000 2.373 159 E HA 0.393 4.743 4.350 -0.000 0.000 0.263 159 E C 0.685 177.360 176.600 0.125 0.000 1.073 159 E CA -0.382 56.099 56.400 0.134 0.000 0.894 159 E CB 1.480 31.318 29.700 0.230 0.000 1.008 159 E HN 0.189 nan 8.360 nan 0.000 0.420 160 V N -1.401 118.599 119.914 0.144 0.000 3.181 160 V HA 0.671 4.791 4.120 -0.000 0.000 0.314 160 V C -0.739 175.446 176.094 0.150 0.000 1.173 160 V CA -0.973 61.391 62.300 0.108 0.000 1.052 160 V CB 1.881 33.743 31.823 0.066 0.000 1.123 160 V HN 0.829 nan 8.190 nan 0.000 0.454 161 C N 1.747 121.096 119.300 0.082 0.000 2.481 161 C HA 0.788 5.248 4.460 -0.000 0.000 0.324 161 C C -0.939 174.082 174.990 0.052 0.000 1.170 161 C CA -0.337 58.743 59.018 0.103 0.000 1.361 161 C CB 0.289 28.063 27.740 0.057 0.000 1.977 161 C HN 0.877 nan 8.230 nan 0.000 0.459 162 L N 5.199 126.474 121.223 0.086 0.000 2.265 162 L HA 0.510 4.850 4.340 -0.000 0.000 0.289 162 L C 0.453 177.354 176.870 0.052 0.000 1.033 162 L CA 0.606 55.477 54.840 0.053 0.000 0.814 162 L CB 1.673 43.763 42.059 0.051 0.000 1.203 162 L HN 0.702 nan 8.230 nan 0.000 0.423 163 T N 4.781 119.388 114.554 0.088 0.000 2.912 163 T HA 0.611 4.961 4.350 -0.000 0.000 0.326 163 T C -0.272 174.523 174.700 0.159 0.000 1.080 163 T CA -0.418 61.767 62.100 0.141 0.000 1.000 163 T CB 0.462 69.510 68.868 0.300 0.000 1.008 163 T HN 0.076 nan 8.240 nan 0.000 0.473 164 L N 3.973 125.200 121.223 0.007 0.000 2.344 164 L HA 0.762 5.102 4.340 -0.000 0.000 0.272 164 L C -0.505 176.357 176.870 -0.012 0.000 1.035 164 L CA -0.842 53.946 54.840 -0.087 0.000 0.807 164 L CB 0.715 42.635 42.059 -0.231 0.000 1.237 164 L HN 0.690 nan 8.230 nan 0.000 0.442 165 Y N -1.101 119.106 120.300 -0.155 0.000 2.558 165 Y HA 0.779 5.329 4.550 -0.000 0.000 0.333 165 Y C -0.180 175.590 175.900 -0.217 0.000 1.125 165 Y CA -1.505 56.475 58.100 -0.200 0.000 1.039 165 Y CB 0.797 39.143 38.460 -0.190 0.000 1.331 165 Y HN 0.618 nan 8.280 nan 0.000 0.456 166 G N 1.237 109.945 108.800 -0.154 0.000 2.448 166 G HA2 0.255 4.215 3.960 -0.000 0.000 0.285 166 G HA3 0.255 4.215 3.960 -0.000 0.000 0.285 166 G C 0.454 175.236 174.900 -0.197 0.000 1.176 166 G CA -0.114 44.844 45.100 -0.235 0.000 0.852 166 G HN 0.973 nan 8.290 nan 0.000 0.530 167 D N 0.894 121.090 120.400 -0.340 0.000 2.170 167 D HA -0.195 4.445 4.640 -0.000 0.000 0.193 167 D C 2.031 178.229 176.300 -0.169 0.000 1.004 167 D CA 1.622 55.333 54.000 -0.483 0.000 0.860 167 D CB -0.661 39.859 40.800 -0.468 0.000 0.931 167 D HN 0.496 nan 8.370 nan 0.000 0.448 168 G N 0.375 109.132 108.800 -0.071 0.000 2.509 168 G HA2 0.051 4.011 3.960 -0.000 0.000 0.218 168 G HA3 0.051 4.011 3.960 -0.000 0.000 0.218 168 G C 1.646 176.563 174.900 0.029 0.000 1.124 168 G CA 0.806 45.913 45.100 0.011 0.000 0.776 168 G HN 0.561 nan 8.290 nan 0.000 0.547 169 A N 0.317 123.146 122.820 0.015 0.000 2.238 169 A HA 0.646 4.966 4.320 -0.000 0.000 0.210 169 A C 2.270 179.845 177.584 -0.016 0.000 1.179 169 A CA 1.026 53.068 52.037 0.008 0.000 0.827 169 A CB -0.046 18.956 19.000 0.004 0.000 0.856 169 A HN 0.519 nan 8.150 nan 0.000 0.488 170 A N 0.035 122.890 122.820 0.058 0.000 2.264 170 A HA 0.007 4.327 4.320 -0.000 0.000 0.207 170 A C 1.245 178.888 177.584 0.099 0.000 1.196 170 A CA 0.892 52.981 52.037 0.086 0.000 0.778 170 A CB -0.374 18.790 19.000 0.272 0.000 0.779 170 A HN 0.489 nan 8.150 nan 0.000 0.483 171 N N -0.702 118.056 118.700 0.098 0.000 2.166 171 N HA 0.017 4.757 4.740 -0.000 0.000 0.213 171 N C -0.334 175.257 175.510 0.135 0.000 1.222 171 N CA -0.071 53.091 53.050 0.187 0.000 0.900 171 N CB 0.120 38.690 38.487 0.138 0.000 1.055 171 N HN 0.340 nan 8.380 nan 0.000 0.515 172 Q N 0.967 120.778 119.800 0.018 0.000 2.398 172 Q HA -0.036 4.304 4.340 -0.000 0.000 0.329 172 Q C 1.385 177.399 176.000 0.023 0.000 1.079 172 Q CA 0.378 56.164 55.803 -0.029 0.000 1.041 172 Q CB 0.488 29.145 28.738 -0.135 0.000 1.084 172 Q HN 0.340 nan 8.270 nan 0.000 0.386 173 G N 3.783 112.603 108.800 0.033 0.000 2.514 173 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.217 173 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.217 173 G C 1.106 176.014 174.900 0.013 0.000 1.198 173 G CA 1.107 46.247 45.100 0.066 0.000 0.780 173 G HN 0.793 nan 8.290 nan 0.000 0.565 174 Q N 0.108 119.860 119.800 -0.080 0.000 2.290 174 Q HA -0.134 4.206 4.340 -0.000 0.000 0.211 174 Q C 2.396 178.218 176.000 -0.297 0.000 0.991 174 Q CA 1.413 57.129 55.803 -0.145 0.000 0.893 174 Q CB -0.551 28.105 28.738 -0.135 0.000 0.913 174 Q HN 0.564 nan 8.270 nan 0.000 0.428 175 I N 0.212 120.516 120.570 -0.443 0.000 2.113 175 I HA -0.261 3.909 4.170 -0.000 0.000 0.238 175 I C 1.896 177.370 176.117 -1.071 0.000 1.070 175 I CA 1.467 62.224 61.300 -0.904 0.000 1.332 175 I CB -0.306 36.981 38.000 -1.188 0.000 1.044 175 I HN 0.129 nan 8.210 nan 0.000 0.402 176 F N 1.028 120.603 119.950 -0.624 0.000 2.202 176 F HA -0.200 4.327 4.527 -0.000 0.000 0.301 176 F C 2.478 178.136 175.800 -0.238 0.000 1.082 176 F CA 1.263 59.016 58.000 -0.412 0.000 1.313 176 F CB -0.709 38.193 39.000 -0.164 0.000 1.024 176 F HN 0.092 nan 8.300 nan 0.000 0.495 177 E N 0.262 120.424 120.200 -0.062 0.000 2.058 177 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 177 E C 2.440 178.977 176.600 -0.106 0.000 0.997 177 E CA 1.179 57.545 56.400 -0.058 0.000 0.801 177 E CB -0.345 29.318 29.700 -0.063 0.000 0.746 177 E HN 0.397 nan 8.360 nan 0.000 0.450 178 A N 0.374 123.061 122.820 -0.221 0.000 1.969 178 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 178 A C 1.780 179.337 177.584 -0.046 0.000 1.169 178 A CA 1.013 52.944 52.037 -0.175 0.000 0.635 178 A CB -0.584 18.257 19.000 -0.265 0.000 0.810 178 A HN 0.233 nan 8.150 nan 0.000 0.445 179 Y N 0.347 120.523 120.300 -0.206 0.000 2.128 179 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 179 Y C 2.406 178.449 175.900 0.238 0.000 1.154 179 Y CA 1.040 59.127 58.100 -0.022 0.000 1.149 179 Y CB -1.265 37.113 38.460 -0.137 0.000 0.976 179 Y HN 0.460 nan 8.280 nan 0.000 0.505 180 N N -0.040 118.893 118.700 0.387 0.000 2.002 180 N HA -0.233 4.507 4.740 -0.000 0.000 0.199 180 N C 1.845 177.318 175.510 -0.061 0.000 1.060 180 N CA 2.240 55.428 53.050 0.230 0.000 0.867 180 N CB -0.495 38.057 38.487 0.109 0.000 1.069 180 N HN 0.249 nan 8.380 nan 0.000 0.430 181 M N -0.185 119.267 119.600 -0.247 0.000 2.108 181 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 181 M C 2.189 178.181 176.300 -0.514 0.000 1.066 181 M CA 1.725 56.585 55.300 -0.733 0.000 1.107 181 M CB -0.408 31.608 32.600 -0.973 0.000 1.356 181 M HN 0.330 nan 8.290 nan 0.000 0.406 182 A N 0.617 123.395 122.820 -0.070 0.000 1.884 182 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 182 A C 2.368 180.022 177.584 0.117 0.000 1.197 182 A CA 2.576 54.696 52.037 0.137 0.000 0.637 182 A CB -1.239 18.000 19.000 0.399 0.000 0.827 182 A HN 0.543 nan 8.150 nan 0.000 0.450 183 A N -0.992 121.919 122.820 0.152 0.000 1.858 183 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 183 A C 2.128 179.708 177.584 -0.005 0.000 1.190 183 A CA 1.739 53.854 52.037 0.129 0.000 0.617 183 A CB -0.791 18.349 19.000 0.233 0.000 0.827 183 A HN 0.728 nan 8.150 nan 0.000 0.443 184 L N -1.524 119.604 121.223 -0.157 0.000 2.089 184 L HA -0.176 4.164 4.340 -0.000 0.000 0.213 184 L C 1.593 178.463 176.870 -0.000 0.000 1.079 184 L CA 1.687 56.404 54.840 -0.206 0.000 0.758 184 L CB -0.395 41.401 42.059 -0.438 0.000 0.891 184 L HN 0.665 nan 8.230 nan 0.000 0.433 185 W N -0.249 121.078 121.300 0.046 0.000 3.132 185 W HA 0.283 4.943 4.660 -0.000 0.000 0.364 185 W C 0.405 176.947 176.519 0.039 0.000 1.129 185 W CA -0.714 56.654 57.345 0.038 0.000 1.815 185 W CB -0.801 28.686 29.460 0.044 0.000 1.099 185 W HN 0.055 nan 8.180 nan 0.000 0.605 186 K N 1.035 121.562 120.400 0.211 0.000 4.007 186 K HA -0.207 4.113 4.320 -0.000 0.000 0.279 186 K C -0.279 176.410 176.600 0.148 0.000 0.919 186 K CA 0.303 56.680 56.287 0.150 0.000 0.800 186 K CB -1.821 30.745 32.500 0.110 0.000 1.572 186 K HN 0.124 nan 8.250 nan 0.000 0.443 187 L N 2.152 123.464 121.223 0.149 0.000 2.312 187 L HA 0.303 4.643 4.340 -0.000 0.000 0.281 187 L C -1.512 175.385 176.870 0.045 0.000 1.070 187 L CA -2.292 52.619 54.840 0.118 0.000 0.805 187 L CB 0.842 42.989 42.059 0.146 0.000 1.174 187 L HN 0.083 nan 8.230 nan 0.000 0.434 188 P HA 0.055 nan 4.420 nan 0.000 0.237 188 P C -0.706 176.575 177.300 -0.031 0.000 1.788 188 P CA -0.157 62.954 63.100 0.019 0.000 1.061 188 P CB -0.042 31.677 31.700 0.031 0.000 1.967 189 C N 4.934 124.162 119.300 -0.119 0.000 2.364 189 C HA 0.586 5.046 4.460 -0.000 0.000 0.324 189 C C -0.370 174.361 174.990 -0.431 0.000 1.234 189 C CA -0.950 57.908 59.018 -0.267 0.000 1.417 189 C CB -0.174 27.344 27.740 -0.371 0.000 2.101 189 C HN 0.354 nan 8.230 nan 0.000 0.466 190 I N 6.382 126.785 120.570 -0.278 0.000 2.330 190 I HA 0.370 4.540 4.170 -0.000 0.000 0.289 190 I C -0.770 175.281 176.117 -0.109 0.000 1.001 190 I CA -0.145 61.038 61.300 -0.196 0.000 1.193 190 I CB 0.670 38.636 38.000 -0.057 0.000 1.345 190 I HN 0.436 nan 8.210 nan 0.000 0.461 191 F N 6.970 126.977 119.950 0.095 0.000 2.404 191 F HA 0.477 5.004 4.527 -0.000 0.000 0.358 191 F C 0.348 176.204 175.800 0.094 0.000 1.120 191 F CA -0.749 57.357 58.000 0.176 0.000 1.144 191 F CB 0.632 39.817 39.000 0.309 0.000 1.133 191 F HN 0.220 nan 8.300 nan 0.000 0.495 192 I N 3.488 124.158 120.570 0.165 0.000 2.378 192 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 192 I C -0.727 175.111 176.117 -0.466 0.000 0.992 192 I CA -0.668 60.585 61.300 -0.079 0.000 1.154 192 I CB 1.744 39.706 38.000 -0.064 0.000 1.315 192 I HN 0.512 nan 8.210 nan 0.000 0.448 193 C N 6.823 125.824 119.300 -0.498 0.000 2.239 193 C HA 0.289 4.749 4.460 -0.000 0.000 0.323 193 C C 0.428 175.142 174.990 -0.460 0.000 1.205 193 C CA -0.475 58.056 59.018 -0.812 0.000 1.584 193 C CB -0.495 26.868 27.740 -0.628 0.000 2.201 193 C HN 0.727 nan 8.230 nan 0.000 0.475 194 E N 4.121 124.060 120.200 -0.435 0.000 1.944 194 E HA 0.042 4.392 4.350 -0.000 0.000 0.272 194 E C -0.211 176.217 176.600 -0.286 0.000 1.195 194 E CA 0.204 56.439 56.400 -0.275 0.000 0.926 194 E CB 0.233 29.798 29.700 -0.226 0.000 1.051 194 E HN 0.684 nan 8.360 nan 0.000 0.404 195 N N 3.449 122.008 118.700 -0.235 0.000 2.546 195 N HA 0.024 4.764 4.740 -0.000 0.000 0.238 195 N C -0.771 174.671 175.510 -0.112 0.000 0.984 195 N CA -0.738 52.176 53.050 -0.226 0.000 0.935 195 N CB 0.403 38.779 38.487 -0.185 0.000 1.122 195 N HN 0.156 nan 8.380 nan 0.000 0.510 196 N N 3.284 121.905 118.700 -0.132 0.000 2.671 196 N HA 0.256 4.996 4.740 -0.000 0.000 0.303 196 N C -0.465 175.013 175.510 -0.054 0.000 1.351 196 N CA -0.453 52.525 53.050 -0.120 0.000 0.991 196 N CB -0.180 38.150 38.487 -0.263 0.000 1.307 196 N HN 0.560 nan 8.380 nan 0.000 0.512 206 R N 0.685 121.215 120.500 0.050 0.000 2.388 206 R HA 0.470 4.810 4.340 -0.000 0.000 0.247 206 R C 1.193 177.519 176.300 0.044 0.000 0.931 206 R CA 0.764 56.887 56.100 0.039 0.000 1.082 206 R CB 0.994 31.315 30.300 0.035 0.000 1.135 206 R HN 0.335 nan 8.270 nan 0.000 0.525 207 A N 0.806 123.662 122.820 0.060 0.000 1.970 207 A HA 0.412 4.732 4.320 -0.000 0.000 0.204 207 A C 0.888 178.518 177.584 0.076 0.000 1.325 207 A CA 0.333 52.411 52.037 0.067 0.000 0.767 207 A CB 0.315 19.363 19.000 0.081 0.000 0.949 207 A HN 0.229 nan 8.150 nan 0.000 0.481 208 A N -0.832 122.044 122.820 0.094 0.000 2.312 208 A HA 0.671 4.991 4.320 -0.000 0.000 0.328 208 A C 0.952 178.547 177.584 0.019 0.000 1.158 208 A CA 0.161 52.246 52.037 0.079 0.000 0.821 208 A CB 0.990 20.068 19.000 0.130 0.000 1.170 208 A HN 1.046 nan 8.150 nan 0.000 0.490 209 A N 0.999 123.818 122.820 -0.002 0.000 2.021 209 A HA 0.349 4.669 4.320 -0.000 0.000 0.216 209 A C 1.245 178.795 177.584 -0.056 0.000 1.163 209 A CA 1.356 53.379 52.037 -0.024 0.000 0.676 209 A CB -0.162 18.823 19.000 -0.025 0.000 0.818 209 A HN 1.299 nan 8.150 nan 0.000 0.453 210 S N -0.125 115.522 115.700 -0.089 0.000 2.596 210 S HA 0.364 4.834 4.470 -0.000 0.000 0.318 210 S C 0.658 175.064 174.600 -0.322 0.000 1.097 210 S CA 0.168 58.273 58.200 -0.159 0.000 1.080 210 S CB 0.946 64.057 63.200 -0.149 0.000 0.991 210 S HN 0.424 nan 8.310 nan 0.000 0.471 211 T N 0.565 114.921 114.554 -0.330 0.000 3.194 211 T HA 0.160 4.510 4.350 -0.000 0.000 0.251 211 T C -0.225 174.136 174.700 -0.566 0.000 1.132 211 T CA -0.142 61.617 62.100 -0.568 0.000 1.028 211 T CB -0.442 68.307 68.868 -0.199 0.000 0.976 211 T HN 0.496 nan 8.240 nan 0.000 0.535 212 D N 1.842 122.010 120.400 -0.388 0.000 2.508 212 D HA 0.195 4.835 4.640 -0.000 0.000 0.224 212 D C 0.231 176.364 176.300 -0.279 0.000 1.171 212 D CA -0.344 53.513 54.000 -0.239 0.000 1.006 212 D CB 0.042 40.695 40.800 -0.246 0.000 1.073 212 D HN 0.339 nan 8.370 nan 0.000 0.513 213 Y N 0.446 120.785 120.300 0.066 0.000 2.242 213 Y HA -0.257 4.293 4.550 -0.000 0.000 0.291 213 Y C 2.196 178.114 175.900 0.031 0.000 1.137 213 Y CA 0.819 58.954 58.100 0.057 0.000 1.181 213 Y CB -0.814 37.694 38.460 0.079 0.000 0.989 213 Y HN 0.442 nan 8.280 nan 0.000 0.527 214 Y N -0.143 120.194 120.300 0.061 0.000 2.465 214 Y HA -0.059 4.491 4.550 -0.000 0.000 0.289 214 Y C 1.389 177.202 175.900 -0.146 0.000 1.150 214 Y CA 0.480 58.571 58.100 -0.015 0.000 1.293 214 Y CB -0.918 37.539 38.460 -0.005 0.000 0.977 214 Y HN -0.026 nan 8.280 nan 0.000 0.556 215 K N -0.012 119.945 120.400 -0.740 0.000 2.353 215 K HA 0.151 4.471 4.320 -0.000 0.000 0.195 215 K C 1.560 177.823 176.600 -0.561 0.000 1.031 215 K CA -0.178 55.522 56.287 -0.979 0.000 1.079 215 K CB 0.215 32.017 32.500 -1.163 0.000 0.857 215 K HN 0.120 nan 8.250 nan 0.000 0.535 216 R N 0.371 120.696 120.500 -0.291 0.000 2.328 216 R HA -0.033 4.307 4.340 -0.000 0.000 0.207 216 R C 1.879 178.075 176.300 -0.173 0.000 1.056 216 R CA 0.731 56.779 56.100 -0.086 0.000 1.016 216 R CB -0.492 29.876 30.300 0.113 0.000 0.872 216 R HN 0.274 nan 8.270 nan 0.000 0.471 217 G N 0.927 109.444 108.800 -0.470 0.000 2.443 217 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 217 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 217 G C 0.608 175.095 174.900 -0.688 0.000 1.131 217 G CA 0.976 45.596 45.100 -0.799 0.000 0.775 217 G HN 0.345 nan 8.290 nan 0.000 0.547 218 D N 0.041 120.216 120.400 -0.375 0.000 4.473 218 D HA -0.294 4.346 4.640 -0.000 0.000 0.201 218 D C 1.331 177.595 176.300 -0.060 0.000 0.853 218 D CA 2.352 56.227 54.000 -0.210 0.000 1.930 218 D CB -1.795 38.844 40.800 -0.269 0.000 1.102 218 D HN 0.663 nan 8.370 nan 0.000 0.417 219 F N 0.783 120.780 119.950 0.079 0.000 2.765 219 F HA 0.487 5.014 4.527 -0.000 0.000 0.302 219 F C 0.694 176.524 175.800 0.050 0.000 1.111 219 F CA -0.636 57.400 58.000 0.058 0.000 1.359 219 F CB -0.327 38.701 39.000 0.047 0.000 1.097 219 F HN 0.063 nan 8.300 nan 0.000 0.577 220 I N 4.044 124.612 120.570 -0.003 0.000 2.362 220 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 220 I C -2.324 173.830 176.117 0.062 0.000 0.994 220 I CA -2.413 58.925 61.300 0.064 0.000 1.158 220 I CB 1.596 39.572 38.000 -0.038 0.000 1.315 220 I HN -0.234 nan 8.210 nan 0.000 0.451 221 P HA 0.213 nan 4.420 nan 0.000 0.271 221 P C -0.230 177.119 177.300 0.080 0.000 1.218 221 P CA 0.137 63.288 63.100 0.083 0.000 0.780 221 P CB 1.188 32.907 31.700 0.032 0.000 0.901 222 G N 1.599 110.517 108.800 0.196 0.000 2.690 222 G HA2 0.684 4.644 3.960 -0.000 0.000 0.291 222 G HA3 0.684 4.644 3.960 -0.000 0.000 0.291 222 G C -1.366 173.714 174.900 0.300 0.000 1.403 222 G CA -0.971 44.247 45.100 0.196 0.000 0.864 222 G HN 0.618 nan 8.290 nan 0.000 0.480 223 L N -1.635 119.707 121.223 0.198 0.000 2.408 223 L HA 0.854 5.194 4.340 -0.000 0.000 0.268 223 L C -0.386 176.399 176.870 -0.142 0.000 0.986 223 L CA -1.234 53.634 54.840 0.046 0.000 0.820 223 L CB 2.484 44.523 42.059 -0.034 0.000 1.303 223 L HN 0.527 nan 8.230 nan 0.000 0.411 224 R N 2.234 122.418 120.500 -0.527 0.000 2.221 224 R HA 0.692 5.032 4.340 -0.000 0.000 0.327 224 R C -1.231 174.899 176.300 -0.284 0.000 1.033 224 R CA -0.354 55.427 56.100 -0.531 0.000 0.887 224 R CB 1.388 31.123 30.300 -0.942 0.000 1.057 224 R HN 0.683 nan 8.270 nan 0.000 0.455 225 V N 3.039 122.849 119.914 -0.173 0.000 2.769 225 V HA 0.176 4.296 4.120 -0.000 0.000 0.312 225 V C -0.428 175.608 176.094 -0.096 0.000 1.058 225 V CA -0.902 61.323 62.300 -0.125 0.000 0.952 225 V CB 1.872 33.639 31.823 -0.092 0.000 1.019 225 V HN 0.755 nan 8.190 nan 0.000 0.445 226 D N 2.299 122.650 120.400 -0.081 0.000 2.336 226 D HA 0.290 4.930 4.640 -0.000 0.000 0.249 226 D C 0.876 177.141 176.300 -0.058 0.000 1.213 226 D CA 0.056 54.020 54.000 -0.060 0.000 0.870 226 D CB 1.348 42.117 40.800 -0.052 0.000 1.076 226 D HN 0.682 nan 8.370 nan 0.000 0.483 227 G N 3.473 112.241 108.800 -0.053 0.000 3.448 227 G HA2 0.038 3.998 3.960 -0.000 0.000 0.261 227 G HA3 0.038 3.998 3.960 -0.000 0.000 0.261 227 G C 0.848 175.709 174.900 -0.066 0.000 1.173 227 G CA -0.156 44.906 45.100 -0.063 0.000 0.835 227 G HN 0.429 nan 8.290 nan 0.000 0.534 228 M N -0.248 119.320 119.600 -0.053 0.000 2.638 228 M HA 0.200 4.680 4.480 -0.000 0.000 0.256 228 M C 0.135 176.399 176.300 -0.059 0.000 1.282 228 M CA 0.071 55.342 55.300 -0.049 0.000 1.155 228 M CB -0.124 32.465 32.600 -0.017 0.000 1.345 228 M HN 0.078 nan 8.290 nan 0.000 0.523 229 D N 2.187 122.551 120.400 -0.059 0.000 2.344 229 D HA 0.072 4.712 4.640 -0.000 0.000 0.253 229 D C 1.058 177.305 176.300 -0.088 0.000 1.255 229 D CA -0.025 53.933 54.000 -0.070 0.000 0.894 229 D CB 1.006 41.770 40.800 -0.061 0.000 1.067 229 D HN 0.212 nan 8.370 nan 0.000 0.492 230 I N 4.161 124.669 120.570 -0.105 0.000 2.530 230 I HA -0.222 3.948 4.170 -0.000 0.000 0.257 230 I C 1.476 177.512 176.117 -0.136 0.000 1.179 230 I CA 1.320 62.536 61.300 -0.140 0.000 1.440 230 I CB 0.187 38.091 38.000 -0.161 0.000 1.087 230 I HN 0.508 nan 8.210 nan 0.000 0.440 231 L N -0.585 120.578 121.223 -0.101 0.000 2.270 231 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 231 L C 2.434 179.280 176.870 -0.040 0.000 1.104 231 L CA 0.655 55.458 54.840 -0.062 0.000 0.804 231 L CB -0.554 41.476 42.059 -0.048 0.000 0.937 231 L HN 0.409 nan 8.230 nan 0.000 0.450 232 C N -1.419 117.850 119.300 -0.051 0.000 2.466 232 C HA -0.049 4.411 4.460 -0.000 0.000 0.278 232 C C 2.734 177.693 174.990 -0.051 0.000 1.288 232 C CA -0.266 58.723 59.018 -0.049 0.000 1.722 232 C CB -0.705 26.999 27.740 -0.060 0.000 2.017 232 C HN 0.282 nan 8.230 nan 0.000 0.488 233 V N 1.548 121.423 119.914 -0.065 0.000 2.231 233 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 233 V C 2.821 178.884 176.094 -0.052 0.000 1.054 233 V CA 2.427 64.689 62.300 -0.063 0.000 1.015 233 V CB -0.815 30.955 31.823 -0.088 0.000 0.638 233 V HN 0.519 nan 8.190 nan 0.000 0.444 234 R N -0.397 120.054 120.500 -0.081 0.000 2.096 234 R HA -0.215 4.125 4.340 -0.000 0.000 0.240 234 R C 2.401 178.705 176.300 0.008 0.000 1.139 234 R CA 1.950 58.015 56.100 -0.057 0.000 0.952 234 R CB -0.223 30.022 30.300 -0.092 0.000 0.854 234 R HN 0.507 nan 8.270 nan 0.000 0.436 235 E N 0.282 120.489 120.200 0.012 0.000 2.017 235 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 235 E C 1.938 178.579 176.600 0.068 0.000 0.997 235 E CA 1.416 57.840 56.400 0.041 0.000 0.804 235 E CB -0.538 29.172 29.700 0.018 0.000 0.757 235 E HN 0.454 nan 8.360 nan 0.000 0.448 236 A N 0.711 123.543 122.820 0.021 0.000 1.917 236 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 236 A C 2.485 180.170 177.584 0.168 0.000 1.182 236 A CA 2.483 54.551 52.037 0.052 0.000 0.633 236 A CB -1.046 17.944 19.000 -0.017 0.000 0.819 236 A HN 0.299 nan 8.150 nan 0.000 0.448 237 T N -0.357 114.255 114.554 0.098 0.000 2.701 237 T HA -0.127 4.223 4.350 -0.000 0.000 0.263 237 T C 2.043 176.813 174.700 0.117 0.000 1.040 237 T CA 1.331 63.487 62.100 0.094 0.000 1.147 237 T CB -0.269 68.629 68.868 0.050 0.000 0.865 237 T HN 0.488 nan 8.240 nan 0.000 0.426 238 R N 0.284 120.852 120.500 0.113 0.000 2.117 238 R HA -0.102 4.238 4.340 -0.000 0.000 0.243 238 R C 2.263 178.653 176.300 0.149 0.000 1.143 238 R CA 1.367 57.534 56.100 0.112 0.000 0.968 238 R CB -0.771 29.590 30.300 0.102 0.000 0.863 238 R HN 0.470 nan 8.270 nan 0.000 0.444 239 F N 1.354 121.328 119.950 0.040 0.000 2.113 239 F HA -0.109 4.418 4.527 -0.000 0.000 0.297 239 F C 2.334 178.181 175.800 0.078 0.000 1.103 239 F CA 1.403 59.436 58.000 0.056 0.000 1.248 239 F CB -0.259 38.766 39.000 0.042 0.000 0.999 239 F HN -0.040 nan 8.300 nan 0.000 0.475 240 A N 0.757 123.646 122.820 0.115 0.000 1.872 240 A HA 0.024 4.344 4.320 -0.000 0.000 0.214 240 A C 2.414 179.981 177.584 -0.028 0.000 1.187 240 A CA 1.516 53.531 52.037 -0.037 0.000 0.614 240 A CB -1.619 17.429 19.000 0.080 0.000 0.826 240 A HN 0.538 nan 8.150 nan 0.000 0.442 241 A N 0.029 122.861 122.820 0.020 0.000 1.948 241 A HA 0.060 4.380 4.320 -0.000 0.000 0.220 241 A C 2.477 180.066 177.584 0.008 0.000 1.177 241 A CA 2.340 54.392 52.037 0.025 0.000 0.636 241 A CB -1.003 18.020 19.000 0.039 0.000 0.815 241 A HN 1.062 nan 8.150 nan 0.000 0.449 242 A N -1.406 121.401 122.820 -0.021 0.000 1.877 242 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 242 A C 2.150 179.693 177.584 -0.069 0.000 1.186 242 A CA 1.696 53.705 52.037 -0.046 0.000 0.620 242 A CB -0.920 18.045 19.000 -0.059 0.000 0.822 242 A HN 0.764 nan 8.150 nan 0.000 0.443 243 Y N 0.121 120.244 120.300 -0.295 0.000 2.128 243 Y HA -0.301 4.249 4.550 -0.000 0.000 0.284 243 Y C 2.551 178.360 175.900 -0.151 0.000 1.154 243 Y CA 1.623 59.551 58.100 -0.286 0.000 1.149 243 Y CB -0.837 37.369 38.460 -0.423 0.000 0.976 243 Y HN 0.368 nan 8.280 nan 0.000 0.505 244 C N 0.426 119.844 119.300 0.197 0.000 2.457 244 C HA -0.058 4.402 4.460 -0.000 0.000 0.278 244 C C 2.655 177.662 174.990 0.028 0.000 1.309 244 C CA 0.857 59.957 59.018 0.137 0.000 1.735 244 C CB -1.056 26.737 27.740 0.089 0.000 1.992 244 C HN 0.503 nan 8.230 nan 0.000 0.493 245 R N 1.284 121.788 120.500 0.008 0.000 2.237 245 R HA -0.094 4.246 4.340 -0.000 0.000 0.219 245 R C 2.155 178.432 176.300 -0.038 0.000 1.080 245 R CA 1.513 57.609 56.100 -0.006 0.000 0.995 245 R CB -0.351 29.949 30.300 0.001 0.000 0.875 245 R HN 0.685 nan 8.270 nan 0.000 0.462 246 S N -0.614 115.037 115.700 -0.083 0.000 2.561 246 S HA 0.021 4.491 4.470 -0.000 0.000 0.225 246 S C 1.461 175.991 174.600 -0.116 0.000 0.977 246 S CA 0.619 58.748 58.200 -0.118 0.000 0.926 246 S CB 0.278 63.367 63.200 -0.184 0.000 0.769 246 S HN 0.484 nan 8.310 nan 0.000 0.533 247 G N 1.688 110.435 108.800 -0.088 0.000 2.162 247 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 247 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 247 G C 0.697 175.546 174.900 -0.084 0.000 0.976 247 G CA 0.476 45.542 45.100 -0.056 0.000 0.655 247 G HN 0.541 nan 8.290 nan 0.000 0.533 248 K N 0.619 120.895 120.400 -0.207 0.000 2.585 248 K HA 0.225 4.545 4.320 -0.000 0.000 0.194 248 K C 1.923 178.529 176.600 0.009 0.000 1.037 248 K CA 0.847 56.978 56.287 -0.261 0.000 0.964 248 K CB -0.248 31.716 32.500 -0.894 0.000 0.787 248 K HN 1.528 nan 8.250 nan 0.000 0.488 249 G N 1.556 110.402 108.800 0.076 0.000 2.542 249 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.235 249 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.235 249 G C -2.765 172.264 174.900 0.215 0.000 1.286 249 G CA -0.524 44.660 45.100 0.140 0.000 0.904 249 G HN 0.058 nan 8.290 nan 0.000 0.577 250 P HA 0.640 nan 4.420 nan 0.000 0.276 250 P C -0.354 176.933 177.300 -0.021 0.000 1.261 250 P CA -0.151 62.946 63.100 -0.004 0.000 0.800 250 P CB 1.555 33.252 31.700 -0.006 0.000 1.066 251 I N -0.200 120.287 120.570 -0.139 0.000 2.743 251 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 251 I C -1.519 174.581 176.117 -0.028 0.000 1.343 251 I CA -1.106 60.098 61.300 -0.159 0.000 1.038 251 I CB 1.667 39.424 38.000 -0.405 0.000 1.311 251 I HN 0.062 nan 8.210 nan 0.000 0.426 252 L N 6.922 128.165 121.223 0.034 0.000 2.399 252 L HA 0.575 4.915 4.340 -0.000 0.000 0.266 252 L C -0.355 176.571 176.870 0.092 0.000 1.114 252 L CA 0.070 54.977 54.840 0.111 0.000 0.804 252 L CB 1.424 43.530 42.059 0.079 0.000 1.146 252 L HN 0.620 nan 8.230 nan 0.000 0.451 253 M N 2.650 122.302 119.600 0.088 0.000 2.183 253 M HA 0.291 4.771 4.480 -0.000 0.000 0.277 253 M C -1.171 175.138 176.300 0.015 0.000 0.995 253 M CA -0.371 54.959 55.300 0.050 0.000 0.969 253 M CB 1.422 34.040 32.600 0.031 0.000 1.659 253 M HN 0.589 nan 8.290 nan 0.000 0.462 254 E N 5.021 125.238 120.200 0.028 0.000 2.014 254 E HA 0.273 4.623 4.350 -0.000 0.000 0.275 254 E C -1.413 175.158 176.600 -0.048 0.000 0.997 254 E CA -0.691 55.713 56.400 0.007 0.000 0.804 254 E CB 0.731 30.507 29.700 0.127 0.000 1.090 254 E HN 0.579 nan 8.360 nan 0.000 0.401 255 L N 4.591 125.768 121.223 -0.076 0.000 2.342 255 L HA 0.168 4.508 4.340 -0.000 0.000 0.285 255 L C 0.299 177.128 176.870 -0.069 0.000 1.095 255 L CA 0.463 55.258 54.840 -0.074 0.000 0.843 255 L CB 0.578 42.592 42.059 -0.076 0.000 1.201 255 L HN 0.623 nan 8.230 nan 0.000 0.445 256 Q N 1.710 121.482 119.800 -0.047 0.000 2.293 256 Q HA 0.418 4.758 4.340 -0.000 0.000 0.263 256 Q C 0.247 176.237 176.000 -0.018 0.000 1.002 256 Q CA 0.355 56.147 55.803 -0.019 0.000 0.910 256 Q CB 0.936 29.671 28.738 -0.006 0.000 1.185 256 Q HN 0.726 nan 8.270 nan 0.000 0.401 257 T N 2.081 116.632 114.554 -0.006 0.000 2.647 257 T HA 0.532 4.882 4.350 -0.000 0.000 0.295 257 T C -2.251 172.494 174.700 0.075 0.000 1.126 257 T CA -0.464 61.632 62.100 -0.007 0.000 1.040 257 T CB 0.852 69.671 68.868 -0.082 0.000 1.472 257 T HN 0.515 nan 8.240 nan 0.000 0.500 258 Y N 1.715 121.970 120.300 -0.075 0.000 2.323 258 Y HA 0.503 5.052 4.550 -0.000 0.000 0.322 258 Y C -0.388 175.443 175.900 -0.114 0.000 1.133 258 Y CA -0.881 57.192 58.100 -0.046 0.000 1.093 258 Y CB 1.145 39.623 38.460 0.030 0.000 1.203 258 Y HN 0.812 nan 8.280 nan 0.000 0.427 259 R N 4.391 124.408 120.500 -0.804 0.000 2.265 259 R HA 0.354 4.694 4.340 -0.000 0.000 0.314 259 R C -1.114 175.084 176.300 -0.169 0.000 1.053 259 R CA -0.429 55.396 56.100 -0.458 0.000 0.931 259 R CB 0.622 30.733 30.300 -0.315 0.000 1.024 259 R HN 0.434 nan 8.270 nan 0.000 0.457 275 R N 0.600 121.110 120.500 0.016 0.000 2.276 275 R HA -0.158 4.182 4.340 -0.000 0.000 0.243 275 R C 1.747 178.031 176.300 -0.027 0.000 1.161 275 R CA 1.961 58.058 56.100 -0.004 0.000 1.007 275 R CB -0.215 30.079 30.300 -0.010 0.000 0.867 275 R HN 0.706 nan 8.270 nan 0.000 0.472 276 E N 0.221 120.408 120.200 -0.020 0.000 1.997 276 E HA -0.287 4.063 4.350 -0.000 0.000 0.201 276 E C 1.745 178.308 176.600 -0.062 0.000 1.011 276 E CA 1.528 57.908 56.400 -0.034 0.000 0.847 276 E CB -0.376 29.310 29.700 -0.022 0.000 0.787 276 E HN 0.482 nan 8.360 nan 0.000 0.472 277 E N 0.694 120.851 120.200 -0.072 0.000 2.070 277 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 277 E C 2.223 178.705 176.600 -0.198 0.000 1.004 277 E CA 1.115 57.426 56.400 -0.149 0.000 0.805 277 E CB -0.141 29.444 29.700 -0.191 0.000 0.744 277 E HN 0.101 nan 8.360 nan 0.000 0.451 278 I N 1.111 121.608 120.570 -0.121 0.000 2.113 278 I HA -0.353 3.817 4.170 -0.000 0.000 0.242 278 I C 2.711 178.715 176.117 -0.188 0.000 1.064 278 I CA 1.914 63.154 61.300 -0.099 0.000 1.320 278 I CB -0.544 37.441 38.000 -0.026 0.000 1.028 278 I HN 0.222 nan 8.210 nan 0.000 0.406 279 Q N 0.577 120.287 119.800 -0.151 0.000 2.030 279 Q HA -0.289 4.051 4.340 -0.000 0.000 0.204 279 Q C 2.075 178.002 176.000 -0.121 0.000 0.986 279 Q CA 2.239 57.955 55.803 -0.144 0.000 0.843 279 Q CB -0.343 28.337 28.738 -0.096 0.000 0.904 279 Q HN 0.482 nan 8.270 nan 0.000 0.420 280 E N -0.745 119.392 120.200 -0.106 0.000 2.068 280 E HA -0.222 4.128 4.350 -0.000 0.000 0.207 280 E C 1.777 178.331 176.600 -0.076 0.000 1.032 280 E CA 2.355 58.703 56.400 -0.085 0.000 0.839 280 E CB -0.696 28.948 29.700 -0.094 0.000 0.758 280 E HN 0.263 nan 8.360 nan 0.000 0.457 281 V N 0.582 120.439 119.914 -0.095 0.000 2.548 281 V HA -0.165 3.955 4.120 -0.000 0.000 0.249 281 V C 2.635 178.751 176.094 0.036 0.000 1.055 281 V CA 1.947 64.231 62.300 -0.026 0.000 1.065 281 V CB -0.597 31.209 31.823 -0.027 0.000 0.681 281 V HN 0.311 nan 8.190 nan 0.000 0.462 282 R N 0.729 121.198 120.500 -0.052 0.000 2.070 282 R HA -0.177 4.163 4.340 -0.000 0.000 0.233 282 R C 2.607 178.894 176.300 -0.022 0.000 1.137 282 R CA 2.099 58.153 56.100 -0.077 0.000 0.945 282 R CB -0.395 29.694 30.300 -0.353 0.000 0.845 282 R HN 0.645 nan 8.270 nan 0.000 0.430 283 S N -0.422 115.249 115.700 -0.047 0.000 2.428 283 S HA -0.074 4.396 4.470 -0.000 0.000 0.230 283 S C 1.570 176.167 174.600 -0.004 0.000 1.014 283 S CA 0.978 59.163 58.200 -0.024 0.000 0.957 283 S CB 0.116 63.296 63.200 -0.032 0.000 0.784 283 S HN 0.285 nan 8.310 nan 0.000 0.499 284 K N 0.707 121.105 120.400 -0.003 0.000 2.564 284 K HA 0.237 4.557 4.320 -0.000 0.000 0.205 284 K C -0.297 176.312 176.600 0.015 0.000 1.053 284 K CA 0.422 56.711 56.287 0.004 0.000 1.072 284 K CB 0.715 33.211 32.500 -0.006 0.000 0.822 284 K HN 0.473 nan 8.250 nan 0.000 0.497 285 S N -1.549 114.173 115.700 0.036 0.000 2.906 285 S HA -0.033 4.437 4.470 -0.000 0.000 0.195 285 S C -0.799 173.852 174.600 0.084 0.000 0.778 285 S CA -0.804 57.423 58.200 0.046 0.000 0.980 285 S CB -0.679 62.540 63.200 0.032 0.000 1.469 285 S HN 0.259 nan 8.310 nan 0.000 0.550 286 D N 3.702 124.170 120.400 0.115 0.000 2.533 286 D HA 0.174 4.814 4.640 -0.000 0.000 0.236 286 D C -0.479 175.859 176.300 0.064 0.000 1.137 286 D CA -0.896 53.196 54.000 0.153 0.000 0.867 286 D CB 1.057 41.948 40.800 0.152 0.000 1.170 286 D HN 0.146 nan 8.370 nan 0.000 0.474 287 P HA -0.150 nan 4.420 nan 0.000 0.220 287 P C 1.371 178.661 177.300 -0.018 0.000 1.148 287 P CA 1.085 64.170 63.100 -0.025 0.000 0.803 287 P CB 0.184 31.840 31.700 -0.074 0.000 0.782 288 I N -0.884 119.681 120.570 -0.009 0.000 2.480 288 I HA -0.099 4.071 4.170 -0.000 0.000 0.251 288 I C 2.741 178.906 176.117 0.079 0.000 1.124 288 I CA 0.932 62.226 61.300 -0.010 0.000 1.444 288 I CB -0.467 37.483 38.000 -0.083 0.000 1.098 288 I HN -0.081 nan 8.210 nan 0.000 0.428 289 M N 1.064 120.705 119.600 0.068 0.000 2.175 289 M HA -0.177 4.303 4.480 -0.000 0.000 0.264 289 M C 2.233 178.566 176.300 0.056 0.000 1.063 289 M CA 1.861 57.207 55.300 0.076 0.000 1.119 289 M CB -0.042 32.593 32.600 0.059 0.000 1.377 289 M HN 0.190 nan 8.290 nan 0.000 0.415 290 L N 0.483 121.724 121.223 0.030 0.000 1.994 290 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 290 L C 2.572 179.427 176.870 -0.025 0.000 1.071 290 L CA 0.946 55.785 54.840 -0.003 0.000 0.745 290 L CB -0.913 41.134 42.059 -0.021 0.000 0.892 290 L HN 0.368 nan 8.230 nan 0.000 0.431 291 L N 0.257 121.474 121.223 -0.009 0.000 2.079 291 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 291 L C 2.546 179.428 176.870 0.020 0.000 1.081 291 L CA 1.811 56.644 54.840 -0.012 0.000 0.752 291 L CB -0.655 41.445 42.059 0.069 0.000 0.896 291 L HN 0.155 nan 8.230 nan 0.000 0.433 292 K N -0.809 119.644 120.400 0.088 0.000 2.025 292 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 292 K C 1.693 178.298 176.600 0.008 0.000 1.049 292 K CA 1.701 58.017 56.287 0.048 0.000 0.933 292 K CB -0.165 32.410 32.500 0.125 0.000 0.714 292 K HN 0.383 nan 8.250 nan 0.000 0.438 293 D N 0.421 120.832 120.400 0.018 0.000 2.144 293 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 293 D C 2.083 178.400 176.300 0.029 0.000 0.984 293 D CA 0.793 54.806 54.000 0.021 0.000 0.834 293 D CB 0.006 40.819 40.800 0.022 0.000 0.955 293 D HN 0.220 nan 8.370 nan 0.000 0.465 294 R N 0.218 120.712 120.500 -0.010 0.000 2.107 294 R HA -0.066 4.274 4.340 -0.000 0.000 0.223 294 R C 2.474 178.838 176.300 0.107 0.000 1.138 294 R CA 0.938 57.035 56.100 -0.004 0.000 0.900 294 R CB -0.521 29.560 30.300 -0.366 0.000 0.814 294 R HN 0.191 nan 8.270 nan 0.000 0.437 295 M N 0.483 120.097 119.600 0.024 0.000 2.124 295 M HA -0.247 4.233 4.480 -0.000 0.000 0.253 295 M C 2.466 178.791 176.300 0.041 0.000 1.077 295 M CA 1.787 57.110 55.300 0.038 0.000 1.085 295 M CB -1.091 31.470 32.600 -0.065 0.000 1.320 295 M HN 0.064 nan 8.290 nan 0.000 0.404 296 V N 1.089 121.015 119.914 0.020 0.000 2.233 296 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 296 V C 1.772 177.908 176.094 0.070 0.000 1.050 296 V CA 2.363 64.683 62.300 0.034 0.000 1.010 296 V CB -0.861 30.973 31.823 0.017 0.000 0.637 296 V HN 0.566 nan 8.190 nan 0.000 0.444 297 N N 0.234 118.984 118.700 0.083 0.000 2.573 297 N HA -0.087 4.653 4.740 -0.000 0.000 0.187 297 N C 1.120 176.689 175.510 0.098 0.000 1.107 297 N CA 0.934 54.036 53.050 0.087 0.000 0.918 297 N CB -0.025 38.517 38.487 0.091 0.000 0.966 297 N HN 0.559 nan 8.380 nan 0.000 0.448 298 S N -0.360 115.418 115.700 0.129 0.000 2.664 298 S HA 0.162 4.632 4.470 -0.000 0.000 0.245 298 S C 0.372 175.024 174.600 0.086 0.000 1.019 298 S CA -0.639 57.620 58.200 0.098 0.000 0.996 298 S CB -0.101 63.195 63.200 0.160 0.000 0.878 298 S HN 0.199 nan 8.310 nan 0.000 0.493 299 N N 0.630 119.391 118.700 0.102 0.000 2.686 299 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 299 N C 0.430 176.034 175.510 0.157 0.000 1.082 299 N CA 0.958 54.098 53.050 0.151 0.000 0.725 299 N CB -1.621 36.947 38.487 0.135 0.000 1.009 299 N HN 0.676 nan 8.380 nan 0.000 0.545 300 L N -2.072 119.190 121.223 0.065 0.000 2.209 300 L HA 0.260 4.600 4.340 -0.000 0.000 0.207 300 L C 0.958 177.645 176.870 -0.304 0.000 1.094 300 L CA 1.072 55.889 54.840 -0.038 0.000 0.790 300 L CB -0.129 41.942 42.059 0.020 0.000 0.932 300 L HN 0.410 nan 8.230 nan 0.000 0.447 301 A N -1.274 121.375 122.820 -0.285 0.000 2.604 301 A HA 0.504 4.824 4.320 -0.000 0.000 0.295 301 A C -0.345 177.158 177.584 -0.136 0.000 1.067 301 A CA -0.504 51.227 52.037 -0.509 0.000 0.683 301 A CB 1.044 19.780 19.000 -0.440 0.000 1.281 301 A HN 0.049 nan 8.150 nan 0.000 0.407 302 S N 0.392 116.099 115.700 0.011 0.000 2.572 302 S HA 0.297 4.767 4.470 -0.000 0.000 0.279 302 S C 1.005 175.609 174.600 0.007 0.000 1.341 302 S CA 0.150 58.433 58.200 0.139 0.000 1.043 302 S CB 1.368 64.721 63.200 0.254 0.000 0.887 302 S HN 1.725 nan 8.310 nan 0.000 0.516 303 V N 1.480 121.404 119.914 0.017 0.000 2.720 303 V HA -0.118 4.002 4.120 -0.000 0.000 0.256 303 V C 1.874 177.959 176.094 -0.016 0.000 1.082 303 V CA 2.041 64.333 62.300 -0.013 0.000 1.101 303 V CB -0.910 30.916 31.823 0.005 0.000 0.693 303 V HN 0.914 nan 8.190 nan 0.000 0.479 304 E N -0.309 119.895 120.200 0.006 0.000 2.140 304 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 304 E C 2.140 178.737 176.600 -0.004 0.000 0.973 304 E CA 0.824 57.229 56.400 0.008 0.000 0.829 304 E CB -0.180 29.535 29.700 0.024 0.000 0.781 304 E HN 0.634 nan 8.360 nan 0.000 0.466 305 E N 0.526 120.720 120.200 -0.011 0.000 2.065 305 E HA -0.224 4.126 4.350 -0.000 0.000 0.201 305 E C 1.978 178.522 176.600 -0.093 0.000 1.016 305 E CA 1.150 57.524 56.400 -0.045 0.000 0.818 305 E CB -0.161 29.485 29.700 -0.090 0.000 0.749 305 E HN 0.228 nan 8.360 nan 0.000 0.453 306 L N 0.423 121.542 121.223 -0.172 0.000 2.046 306 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 306 L C 2.570 179.407 176.870 -0.054 0.000 1.077 306 L CA 1.106 55.777 54.840 -0.282 0.000 0.747 306 L CB -0.352 41.401 42.059 -0.510 0.000 0.896 306 L HN 0.033 nan 8.230 nan 0.000 0.432 307 K N 0.619 121.010 120.400 -0.015 0.000 2.211 307 K HA -0.192 4.128 4.320 -0.000 0.000 0.204 307 K C 1.783 178.409 176.600 0.043 0.000 1.047 307 K CA 1.352 57.660 56.287 0.036 0.000 0.935 307 K CB 0.062 32.577 32.500 0.025 0.000 0.728 307 K HN 0.361 nan 8.250 nan 0.000 0.452 308 E N -0.550 119.666 120.200 0.027 0.000 2.318 308 E HA 0.015 4.365 4.350 -0.000 0.000 0.193 308 E C 1.722 178.349 176.600 0.045 0.000 0.998 308 E CA 0.492 56.911 56.400 0.030 0.000 0.859 308 E CB 0.099 29.810 29.700 0.019 0.000 0.812 308 E HN 0.314 nan 8.360 nan 0.000 0.492 309 I N 1.809 122.418 120.570 0.066 0.000 2.252 309 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 309 I C 1.660 177.847 176.117 0.116 0.000 1.102 309 I CA 0.867 62.230 61.300 0.105 0.000 1.385 309 I CB -0.275 37.832 38.000 0.179 0.000 1.064 309 I HN 0.011 nan 8.210 nan 0.000 0.414 310 D N 0.992 121.477 120.400 0.143 0.000 2.133 310 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 310 D C 2.329 178.658 176.300 0.048 0.000 0.997 310 D CA 1.330 55.387 54.000 0.094 0.000 0.840 310 D CB -0.323 40.535 40.800 0.096 0.000 0.947 310 D HN 0.215 nan 8.370 nan 0.000 0.452 311 V N 1.415 121.356 119.914 0.045 0.000 2.427 311 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 311 V C 2.253 178.360 176.094 0.022 0.000 1.051 311 V CA 1.524 63.841 62.300 0.028 0.000 1.048 311 V CB -0.527 31.312 31.823 0.026 0.000 0.666 311 V HN 0.221 nan 8.190 nan 0.000 0.456 312 E N 0.152 120.368 120.200 0.026 0.000 2.107 312 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 312 E C 2.302 178.909 176.600 0.011 0.000 0.982 312 E CA 1.143 57.555 56.400 0.020 0.000 0.809 312 E CB -0.239 29.476 29.700 0.025 0.000 0.756 312 E HN 0.439 nan 8.360 nan 0.000 0.459 313 V N 1.501 121.422 119.914 0.011 0.000 2.307 313 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 313 V C 2.454 178.533 176.094 -0.025 0.000 1.045 313 V CA 1.774 64.066 62.300 -0.014 0.000 1.024 313 V CB -0.391 31.419 31.823 -0.023 0.000 0.651 313 V HN 0.108 nan 8.190 nan 0.000 0.449 314 R N 1.101 121.594 120.500 -0.012 0.000 2.096 314 R HA -0.230 4.110 4.340 -0.000 0.000 0.240 314 R C 2.211 178.506 176.300 -0.009 0.000 1.139 314 R CA 2.385 58.478 56.100 -0.012 0.000 0.952 314 R CB -0.709 29.591 30.300 0.000 0.000 0.854 314 R HN 0.526 nan 8.270 nan 0.000 0.436 315 K N 0.344 120.742 120.400 -0.002 0.000 2.009 315 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 315 K C 1.958 178.555 176.600 -0.006 0.000 1.049 315 K CA 2.084 58.371 56.287 0.000 0.000 0.929 315 K CB -0.519 31.984 32.500 0.005 0.000 0.714 315 K HN 0.170 nan 8.250 nan 0.000 0.440 316 E N 0.328 120.521 120.200 -0.012 0.000 2.068 316 E HA -0.211 4.139 4.350 -0.000 0.000 0.207 316 E C 1.853 178.435 176.600 -0.030 0.000 1.032 316 E CA 2.074 58.461 56.400 -0.020 0.000 0.839 316 E CB -0.327 29.357 29.700 -0.026 0.000 0.758 316 E HN 0.364 nan 8.360 nan 0.000 0.457 317 I N 0.678 121.222 120.570 -0.044 0.000 2.179 317 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 317 I C 2.326 178.434 176.117 -0.016 0.000 1.088 317 I CA 1.405 62.675 61.300 -0.049 0.000 1.357 317 I CB -1.363 36.598 38.000 -0.064 0.000 1.051 317 I HN 0.198 nan 8.210 nan 0.000 0.409 318 E N 0.966 121.161 120.200 -0.008 0.000 2.160 318 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 318 E C 1.735 178.348 176.600 0.022 0.000 0.991 318 E CA 1.225 57.630 56.400 0.007 0.000 0.810 318 E CB -0.043 29.661 29.700 0.006 0.000 0.742 318 E HN 0.418 nan 8.360 nan 0.000 0.466 319 D N -0.500 119.912 120.400 0.020 0.000 2.103 319 D HA -0.072 4.568 4.640 -0.000 0.000 0.199 319 D C 1.808 178.152 176.300 0.074 0.000 0.978 319 D CA 1.241 55.264 54.000 0.039 0.000 0.829 319 D CB -0.513 40.298 40.800 0.019 0.000 0.981 319 D HN 0.239 nan 8.370 nan 0.000 0.464 320 A N 1.777 124.627 122.820 0.051 0.000 1.859 320 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 320 A C 2.402 180.081 177.584 0.157 0.000 1.209 320 A CA 3.062 55.159 52.037 0.100 0.000 0.639 320 A CB -1.155 17.867 19.000 0.037 0.000 0.835 320 A HN 0.247 nan 8.150 nan 0.000 0.450 321 A N -0.593 122.274 122.820 0.078 0.000 1.927 321 A HA -0.302 4.018 4.320 -0.000 0.000 0.220 321 A C 2.157 179.778 177.584 0.061 0.000 1.185 321 A CA 2.764 54.836 52.037 0.058 0.000 0.639 321 A CB -0.679 18.337 19.000 0.026 0.000 0.820 321 A HN 0.770 nan 8.150 nan 0.000 0.451 322 Q N -0.503 119.341 119.800 0.073 0.000 2.002 322 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 322 Q C 1.805 177.854 176.000 0.081 0.000 0.988 322 Q CA 2.508 58.349 55.803 0.064 0.000 0.843 322 Q CB -1.082 27.693 28.738 0.062 0.000 0.908 322 Q HN 0.622 nan 8.270 nan 0.000 0.420 323 F N 0.819 120.768 119.950 -0.002 0.000 2.154 323 F HA -0.173 4.354 4.527 -0.000 0.000 0.301 323 F C 1.937 177.738 175.800 0.002 0.000 1.087 323 F CA 2.072 60.073 58.000 0.001 0.000 1.274 323 F CB -0.673 38.328 39.000 0.002 0.000 1.009 323 F HN 0.226 nan 8.300 nan 0.000 0.485 324 A N -0.075 122.710 122.820 -0.058 0.000 1.897 324 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 324 A C 2.229 179.709 177.584 -0.173 0.000 1.181 324 A CA 2.123 54.068 52.037 -0.153 0.000 0.620 324 A CB -1.584 17.432 19.000 0.026 0.000 0.821 324 A HN 0.526 nan 8.150 nan 0.000 0.443 325 T N -2.816 111.682 114.554 -0.095 0.000 3.035 325 T HA 0.270 4.620 4.350 -0.000 0.000 0.268 325 T C 1.613 176.251 174.700 -0.104 0.000 1.109 325 T CA 1.320 63.374 62.100 -0.076 0.000 1.119 325 T CB -0.101 68.746 68.868 -0.035 0.000 0.900 325 T HN 0.471 nan 8.240 nan 0.000 0.503 326 A N 0.921 123.651 122.820 -0.150 0.000 2.044 326 A HA 0.266 4.585 4.320 -0.000 0.000 0.213 326 A C 0.961 178.423 177.584 -0.203 0.000 1.169 326 A CA -0.049 51.905 52.037 -0.139 0.000 0.724 326 A CB -0.316 18.628 19.000 -0.092 0.000 0.840 326 A HN 0.457 nan 8.150 nan 0.000 0.463 327 D N 1.212 121.389 120.400 -0.371 0.000 2.455 327 D HA 0.261 4.901 4.640 -0.000 0.000 0.241 327 D C -2.148 174.037 176.300 -0.191 0.000 1.138 327 D CA -1.310 52.469 54.000 -0.369 0.000 0.877 327 D CB 0.916 41.340 40.800 -0.626 0.000 1.187 327 D HN 0.191 nan 8.370 nan 0.000 0.451 328 P HA 0.089 nan 4.420 nan 0.000 0.274 328 P C -0.421 176.842 177.300 -0.062 0.000 1.246 328 P CA -0.394 62.661 63.100 -0.073 0.000 0.795 328 P CB 0.692 32.364 31.700 -0.047 0.000 1.006 329 E N 1.122 121.295 120.200 -0.044 0.000 2.409 329 E HA 0.127 4.477 4.350 -0.000 0.000 0.257 329 E C -1.783 174.801 176.600 -0.027 0.000 1.150 329 E CA -1.395 54.985 56.400 -0.033 0.000 0.942 329 E CB -0.592 29.092 29.700 -0.026 0.000 0.979 329 E HN 0.436 nan 8.360 nan 0.000 0.447 330 P HA 0.082 nan 4.420 nan 0.000 0.269 330 P C -2.437 174.838 177.300 -0.042 0.000 1.209 330 P CA -1.068 62.015 63.100 -0.029 0.000 0.776 330 P CB -0.304 31.378 31.700 -0.029 0.000 0.876 331 P HA 0.079 nan 4.420 nan 0.000 0.275 331 P C 0.806 178.068 177.300 -0.063 0.000 1.227 331 P CA -0.404 62.665 63.100 -0.052 0.000 0.781 331 P CB 0.745 32.411 31.700 -0.057 0.000 0.906 332 L N 3.415 124.626 121.223 -0.020 0.000 2.141 332 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 332 L C 2.033 178.940 176.870 0.062 0.000 1.094 332 L CA 1.764 56.620 54.840 0.026 0.000 0.763 332 L CB -1.266 40.842 42.059 0.082 0.000 0.908 332 L HN 0.516 nan 8.230 nan 0.000 0.437 333 E N -0.777 119.430 120.200 0.012 0.000 2.501 333 E HA -0.231 4.119 4.350 -0.000 0.000 0.203 333 E C 1.042 177.524 176.600 -0.197 0.000 1.072 333 E CA 1.244 57.643 56.400 -0.003 0.000 0.885 333 E CB -0.360 29.325 29.700 -0.027 0.000 0.813 333 E HN 0.694 nan 8.360 nan 0.000 0.556 334 E N 0.259 120.254 120.200 -0.342 0.000 2.569 334 E HA 0.136 4.486 4.350 -0.000 0.000 0.205 334 E C 1.247 177.592 176.600 -0.425 0.000 1.006 334 E CA -0.273 55.655 56.400 -0.786 0.000 0.985 334 E CB 0.323 29.579 29.700 -0.740 0.000 1.060 334 E HN 0.332 nan 8.360 nan 0.000 0.460 335 L N 0.125 121.202 121.223 -0.242 0.000 1.989 335 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 335 L C 1.938 178.639 176.870 -0.282 0.000 1.071 335 L CA 1.830 56.480 54.840 -0.317 0.000 0.749 335 L CB -0.139 41.523 42.059 -0.661 0.000 0.890 335 L HN 0.220 nan 8.230 nan 0.000 0.431 336 G N -1.792 106.884 108.800 -0.206 0.000 3.026 336 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.208 336 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.208 336 G C 0.004 174.896 174.900 -0.013 0.000 1.169 336 G CA -0.372 44.653 45.100 -0.125 0.000 0.788 336 G HN 0.196 nan 8.290 nan 0.000 0.533 337 Y N 0.590 120.711 120.300 -0.298 0.000 2.379 337 Y HA 0.220 4.770 4.550 -0.000 0.000 0.337 337 Y C 1.182 176.823 175.900 -0.431 0.000 1.238 337 Y CA -0.989 56.809 58.100 -0.505 0.000 1.405 337 Y CB 0.372 38.347 38.460 -0.808 0.000 1.310 337 Y HN 0.412 nan 8.280 nan 0.000 0.569 338 H N 1.395 120.508 119.070 0.072 0.000 2.819 338 H HA -0.179 4.377 4.556 -0.000 0.000 0.323 338 H C 0.598 175.926 175.328 -0.001 0.000 1.243 338 H CA 0.840 56.913 56.048 0.042 0.000 1.163 338 H CB -1.856 27.941 29.762 0.058 0.000 1.493 338 H HN 0.711 nan 8.280 nan 0.000 0.434 339 I N -1.416 119.168 120.570 0.023 0.000 2.556 339 I HA -0.039 4.131 4.170 -0.000 0.000 0.251 339 I C 0.487 176.516 176.117 -0.146 0.000 1.105 339 I CA 0.935 62.154 61.300 -0.135 0.000 1.436 339 I CB 0.138 37.969 38.000 -0.281 0.000 1.139 339 I HN 0.006 nan 8.210 nan 0.000 0.438 340 Y N 0.019 120.421 120.300 0.170 0.000 2.562 340 Y HA 0.467 5.017 4.550 -0.000 0.000 0.343 340 Y C 0.339 176.290 175.900 0.086 0.000 1.025 340 Y CA -1.868 56.285 58.100 0.089 0.000 1.082 340 Y CB 1.379 39.856 38.460 0.027 0.000 1.264 340 Y HN -0.189 nan 8.280 nan 0.000 0.478 341 S N 0.329 116.160 115.700 0.218 0.000 2.565 341 S HA 0.518 4.988 4.470 -0.000 0.000 0.290 341 S C -0.190 174.461 174.600 0.084 0.000 1.150 341 S CA -0.083 58.192 58.200 0.125 0.000 1.058 341 S CB 0.537 63.782 63.200 0.075 0.000 1.032 341 S HN 0.870 nan 8.310 nan 0.000 0.510 342 S N 1.638 117.378 115.700 0.066 0.000 3.628 342 S HA -0.112 4.358 4.470 -0.000 0.000 0.373 342 S C -0.807 173.810 174.600 0.029 0.000 0.968 342 S CA 0.959 59.182 58.200 0.038 0.000 1.215 342 S CB -1.830 61.380 63.200 0.017 0.000 0.912 342 S HN 0.841 nan 8.310 nan 0.000 0.495 343 D N 0.730 121.165 120.400 0.058 0.000 2.738 343 D HA 0.501 5.141 4.640 -0.000 0.000 0.237 343 D C -2.516 173.827 176.300 0.072 0.000 1.123 343 D CA -1.638 52.384 54.000 0.038 0.000 0.856 343 D CB 1.606 42.424 40.800 0.030 0.000 1.552 343 D HN -0.016 nan 8.370 nan 0.000 0.480 344 P HA 0.123 nan 4.420 nan 0.000 0.265 344 P C -2.335 175.066 177.300 0.168 0.000 1.187 344 P CA -0.712 62.432 63.100 0.073 0.000 0.766 344 P CB -0.309 31.417 31.700 0.043 0.000 0.820 345 P HA 0.050 nan 4.420 nan 0.000 0.267 345 P C -0.857 176.635 177.300 0.321 0.000 1.200 345 P CA 0.524 63.736 63.100 0.187 0.000 0.772 345 P CB 0.134 31.857 31.700 0.038 0.000 0.855 346 F N -1.493 118.466 119.950 0.015 0.000 2.754 346 F HA 0.644 5.171 4.527 -0.000 0.000 0.320 346 F C -0.552 175.271 175.800 0.039 0.000 1.156 346 F CA -1.680 56.340 58.000 0.033 0.000 0.950 346 F CB 0.809 39.843 39.000 0.057 0.000 1.388 346 F HN 0.179 nan 8.300 nan 0.000 0.485 347 E N 0.603 120.799 120.200 -0.006 0.000 2.222 347 E HA 0.686 5.036 4.350 -0.000 0.000 0.272 347 E C -1.441 175.096 176.600 -0.105 0.000 0.982 347 E CA -1.153 55.187 56.400 -0.099 0.000 0.842 347 E CB 2.572 32.274 29.700 0.003 0.000 1.144 347 E HN 0.467 nan 8.360 nan 0.000 0.397 348 V N 2.191 122.056 119.914 -0.081 0.000 2.656 348 V HA 0.346 4.466 4.120 -0.000 0.000 0.307 348 V C -0.232 175.915 176.094 0.088 0.000 1.051 348 V CA -0.864 61.423 62.300 -0.023 0.000 0.893 348 V CB 1.871 33.634 31.823 -0.099 0.000 0.999 348 V HN 0.595 nan 8.190 nan 0.000 0.426 349 R N 2.151 122.698 120.500 0.078 0.000 2.441 349 R HA 0.616 4.956 4.340 -0.000 0.000 0.284 349 R C 0.512 176.903 176.300 0.151 0.000 1.070 349 R CA 0.327 56.478 56.100 0.086 0.000 1.047 349 R CB 1.168 31.489 30.300 0.035 0.000 1.016 349 R HN 0.902 nan 8.270 nan 0.000 0.477 350 G N 1.060 109.983 108.800 0.204 0.000 2.945 350 G HA2 0.347 4.307 3.960 -0.000 0.000 0.156 350 G HA3 0.347 4.307 3.960 -0.000 0.000 0.156 350 G C 0.450 175.447 174.900 0.161 0.000 1.375 350 G CA 0.040 45.312 45.100 0.287 0.000 1.039 350 G HN 0.708 nan 8.290 nan 0.000 0.586 351 A N -0.570 122.353 122.820 0.172 0.000 2.015 351 A HA 0.172 4.492 4.320 -0.000 0.000 0.219 351 A C 1.001 178.652 177.584 0.111 0.000 1.163 351 A CA 1.866 53.974 52.037 0.118 0.000 0.646 351 A CB -0.727 18.341 19.000 0.114 0.000 0.806 351 A HN 0.836 nan 8.150 nan 0.000 0.448 352 N N -2.801 115.979 118.700 0.133 0.000 2.732 352 N HA 0.219 4.959 4.740 -0.000 0.000 0.259 352 N C 0.109 175.642 175.510 0.039 0.000 1.402 352 N CA -0.194 52.931 53.050 0.125 0.000 0.829 352 N CB 0.173 38.841 38.487 0.300 0.000 1.495 352 N HN 0.156 nan 8.380 nan 0.000 0.511 353 Q N -0.865 118.809 119.800 -0.209 0.000 2.443 353 Q HA -0.094 4.246 4.340 -0.000 0.000 0.213 353 Q C -0.240 175.502 176.000 -0.429 0.000 0.982 353 Q CA 1.089 56.644 55.803 -0.412 0.000 0.894 353 Q CB -0.178 28.138 28.738 -0.702 0.000 0.947 353 Q HN 0.695 nan 8.270 nan 0.000 0.480 354 W N 1.127 122.422 121.300 -0.008 0.000 3.077 354 W HA 0.325 4.985 4.660 -0.000 0.000 0.266 354 W C 0.351 176.836 176.519 -0.057 0.000 1.300 354 W CA -0.412 56.917 57.345 -0.027 0.000 1.586 354 W CB 0.371 29.816 29.460 -0.026 0.000 1.103 354 W HN 0.019 nan 8.180 nan 0.000 0.652 355 I N 2.688 123.336 120.570 0.130 0.000 2.301 355 I HA 0.134 4.304 4.170 -0.000 0.000 0.292 355 I C 0.221 176.295 176.117 -0.071 0.000 1.046 355 I CA 0.092 61.382 61.300 -0.017 0.000 1.282 355 I CB 0.398 38.403 38.000 0.009 0.000 1.409 355 I HN -0.477 nan 8.210 nan 0.000 0.484 356 K N 6.716 127.015 120.400 -0.168 0.000 2.244 356 K HA 0.546 4.866 4.320 -0.000 0.000 0.260 356 K C -1.123 175.329 176.600 -0.248 0.000 0.951 356 K CA -0.587 55.629 56.287 -0.118 0.000 0.826 356 K CB 2.147 34.608 32.500 -0.065 0.000 1.108 356 K HN 0.284 nan 8.250 nan 0.000 0.433 357 F N 1.429 121.352 119.950 -0.045 0.000 2.507 357 F HA 0.304 4.831 4.527 -0.000 0.000 0.325 357 F C 0.681 176.430 175.800 -0.084 0.000 1.116 357 F CA -0.813 57.156 58.000 -0.053 0.000 0.930 357 F CB 1.833 40.795 39.000 -0.064 0.000 1.146 357 F HN 0.245 nan 8.300 nan 0.000 0.447 358 K N 2.008 122.490 120.400 0.138 0.000 2.322 358 K HA 0.355 4.675 4.320 -0.000 0.000 0.283 358 K C -0.342 176.274 176.600 0.026 0.000 1.042 358 K CA -0.107 56.205 56.287 0.041 0.000 0.958 358 K CB 0.968 33.514 32.500 0.076 0.000 0.984 358 K HN 0.592 nan 8.250 nan 0.000 0.473 359 S N 4.396 119.925 115.700 -0.284 0.000 2.448 359 S HA 0.348 4.818 4.470 -0.000 0.000 0.320 359 S C -0.708 173.656 174.600 -0.393 0.000 1.071 359 S CA -0.822 57.128 58.200 -0.417 0.000 1.113 359 S CB 0.415 63.058 63.200 -0.927 0.000 0.972 359 S HN 0.455 nan 8.310 nan 0.000 0.465 360 V N 3.117 122.668 119.914 -0.604 0.000 2.667 360 V HA 0.736 4.856 4.120 -0.000 0.000 0.308 360 V C 0.529 176.457 176.094 -0.276 0.000 1.048 360 V CA -0.783 61.250 62.300 -0.444 0.000 0.928 360 V CB 1.182 32.608 31.823 -0.661 0.000 1.004 360 V HN 0.780 nan 8.190 nan 0.000 0.444 361 S N 0.000 115.685 115.700 -0.025 0.000 2.498 361 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 361 S CA 0.000 58.269 58.200 0.115 0.000 1.107 361 S CB 0.000 63.267 63.200 0.112 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517