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 2bi4_1_A DATA FIRST_RESID 2 DATA SEQUENCE MANRMILNET AWFGRGAVGA LTDEVKRRGY QKALIVTDKT LVQCGVVAKV DATA SEQUENCE TDKMDAAGLA WAIYDGVVPN PTITVVKEGL GVFQNSGADY LIAIGGGSPQ DATA SEQUENCE DTCKAIGIIS NNPEFADVRS LEGLSPTNKP SVPILAIPTT AGTAAEVTIN DATA SEQUENCE YVITDEEKRR KFVCVDPHDI PQVAFIDADM MDGMPPALKA ATGVDALTHA DATA SEQUENCE IEGYITRGAW ALTDALHIKA IEIIAGALRG SVAGDKDAGE EMALGQYVAG DATA SEQUENCE MGFSNVGLGL VHGMAHPLGA FYNTPHGVAN AILLPHVMRY NADFTGEKYR DATA SEQUENCE DIARVMGVKV EGMSLEEARN AAVEAVFALN RDVGIPPHLR DVGVRKEDIP DATA SEQUENCE ALAQAALDDV CTGGNPREAT LEDIVELYHT AW 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.219 176.300 -0.135 0.000 1.140 2 M CA 0.000 55.249 55.300 -0.086 0.000 0.988 2 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 3 A N 1.876 124.611 122.820 -0.142 0.000 2.304 3 A HA 0.740 5.060 4.320 0.000 0.000 0.271 3 A C -0.780 176.642 177.584 -0.271 0.000 1.091 3 A CA -0.595 51.321 52.037 -0.201 0.000 0.812 3 A CB 0.213 19.124 19.000 -0.148 0.000 1.056 3 A HN 0.778 nan 8.150 nan 0.000 0.489 4 N N 1.080 119.520 118.700 -0.434 0.000 2.443 4 N HA 0.359 5.099 4.740 0.000 0.000 0.295 4 N C -0.429 174.907 175.510 -0.290 0.000 1.076 4 N CA -0.397 52.343 53.050 -0.517 0.000 0.919 4 N CB 1.579 39.311 38.487 -1.259 0.000 1.176 4 N HN 0.676 nan 8.380 nan 0.000 0.487 5 R N 2.389 122.807 120.500 -0.136 0.000 2.514 5 R HA 0.457 4.797 4.340 0.000 0.000 0.301 5 R C -1.190 175.136 176.300 0.043 0.000 0.962 5 R CA -0.371 55.703 56.100 -0.043 0.000 0.882 5 R CB 0.854 31.126 30.300 -0.046 0.000 1.143 5 R HN 0.462 nan 8.270 nan 0.000 0.452 6 M N 5.684 125.319 119.600 0.058 0.000 2.321 6 M HA 0.464 4.945 4.480 0.000 0.000 0.315 6 M C -0.746 175.561 176.300 0.011 0.000 1.052 6 M CA -0.700 54.644 55.300 0.072 0.000 0.936 6 M CB 1.792 34.466 32.600 0.124 0.000 1.639 6 M HN 0.533 nan 8.290 nan 0.000 0.433 7 I N 4.768 125.327 120.570 -0.019 0.000 2.448 7 I HA 0.405 4.575 4.170 0.000 0.000 0.281 7 I C -0.839 175.245 176.117 -0.055 0.000 1.027 7 I CA -0.474 60.802 61.300 -0.041 0.000 1.111 7 I CB 1.471 39.436 38.000 -0.058 0.000 1.236 7 I HN 0.368 nan 8.210 nan 0.000 0.452 8 L N 4.466 125.668 121.223 -0.035 0.000 2.286 8 L HA 0.476 4.816 4.340 0.000 0.000 0.265 8 L C -0.058 176.809 176.870 -0.005 0.000 1.012 8 L CA -0.949 53.874 54.840 -0.028 0.000 0.818 8 L CB 1.844 43.902 42.059 -0.003 0.000 1.337 8 L HN 0.510 nan 8.230 nan 0.000 0.438 9 N N 0.636 119.352 118.700 0.026 0.000 2.483 9 N HA -0.027 4.713 4.740 0.000 0.000 0.264 9 N C 0.808 176.324 175.510 0.009 0.000 1.197 9 N CA 0.033 53.099 53.050 0.026 0.000 0.927 9 N CB 0.837 39.358 38.487 0.057 0.000 1.065 9 N HN 0.580 nan 8.380 nan 0.000 0.461 10 E N 1.219 121.417 120.200 -0.003 0.000 2.338 10 E HA -0.094 4.256 4.350 0.000 0.000 0.197 10 E C -0.536 176.043 176.600 -0.036 0.000 1.007 10 E CA 0.724 57.117 56.400 -0.012 0.000 0.849 10 E CB 0.333 30.032 29.700 -0.003 0.000 0.774 10 E HN 0.517 nan 8.360 nan 0.000 0.506 11 T N -0.303 114.216 114.554 -0.057 0.000 2.982 11 T HA 0.666 5.016 4.350 0.000 0.000 0.321 11 T C -1.594 172.981 174.700 -0.209 0.000 1.229 11 T CA -0.262 61.762 62.100 -0.126 0.000 1.044 11 T CB 1.793 70.612 68.868 -0.082 0.000 1.184 11 T HN 0.147 nan 8.240 nan 0.000 0.477 12 A N 1.752 124.351 122.820 -0.368 0.000 2.589 12 A HA 0.780 5.100 4.320 0.000 0.000 0.296 12 A C -2.440 174.629 177.584 -0.859 0.000 1.062 12 A CA -0.937 50.767 52.037 -0.554 0.000 0.686 12 A CB 1.259 19.968 19.000 -0.485 0.000 1.282 12 A HN 0.727 nan 8.150 nan 0.000 0.404 13 W N 0.578 121.387 121.300 -0.818 0.000 2.632 13 W HA 0.751 5.411 4.660 0.000 0.000 0.328 13 W C -1.047 175.016 176.519 -0.760 0.000 1.044 13 W CA -0.146 56.869 57.345 -0.549 0.000 1.225 13 W CB 1.803 31.120 29.460 -0.239 0.000 1.396 13 W HN 0.514 nan 8.180 nan 0.000 0.499 14 F N 2.054 122.053 119.950 0.083 0.000 2.551 14 F HA 0.815 5.342 4.527 0.000 0.000 0.316 14 F C 0.789 176.641 175.800 0.087 0.000 1.089 14 F CA -0.923 57.086 58.000 0.014 0.000 0.915 14 F CB 2.020 40.956 39.000 -0.107 0.000 1.186 14 F HN 0.567 nan 8.300 nan 0.000 0.456 15 G N 1.676 110.624 108.800 0.246 0.000 2.650 15 G HA2 -0.089 3.871 3.960 0.000 0.000 0.686 15 G HA3 -0.089 3.871 3.960 0.000 0.000 0.686 15 G C -1.102 173.874 174.900 0.126 0.000 1.205 15 G CA -1.445 43.755 45.100 0.167 0.000 0.781 15 G HN 0.616 nan 8.290 nan 0.000 0.648 16 R N 0.605 121.158 120.500 0.089 0.000 2.501 16 R HA 0.312 4.652 4.340 0.000 0.000 0.319 16 R C 1.575 177.906 176.300 0.053 0.000 0.913 16 R CA 1.558 57.694 56.100 0.060 0.000 1.104 16 R CB -0.310 30.017 30.300 0.044 0.000 0.901 16 R HN 2.442 nan 8.270 nan 0.000 0.407 17 G N 1.443 110.264 108.800 0.035 0.000 2.144 17 G HA2 -0.327 3.633 3.960 0.000 0.000 0.218 17 G HA3 -0.327 3.633 3.960 0.000 0.000 0.218 17 G C 0.880 175.783 174.900 0.005 0.000 0.988 17 G CA 0.244 45.348 45.100 0.007 0.000 0.659 17 G HN 0.692 nan 8.290 nan 0.000 0.522 18 A N 0.184 123.045 122.820 0.068 0.000 2.019 18 A HA 0.210 4.530 4.320 0.000 0.000 0.219 18 A C 2.731 180.338 177.584 0.038 0.000 1.164 18 A CA 2.936 55.050 52.037 0.128 0.000 0.644 18 A CB -0.583 18.569 19.000 0.254 0.000 0.805 18 A HN 1.666 nan 8.150 nan 0.000 0.449 19 V N -1.826 118.060 119.914 -0.046 0.000 2.594 19 V HA -0.100 4.020 4.120 0.000 0.000 0.253 19 V C 2.295 178.190 176.094 -0.331 0.000 1.069 19 V CA 1.722 63.875 62.300 -0.245 0.000 1.082 19 V CB -1.882 29.827 31.823 -0.190 0.000 0.680 19 V HN 0.395 nan 8.190 nan 0.000 0.469 20 G N 0.310 108.974 108.800 -0.226 0.000 2.450 20 G HA2 -0.132 3.828 3.960 0.000 0.000 0.220 20 G HA3 -0.132 3.828 3.960 0.000 0.000 0.220 20 G C 1.595 176.311 174.900 -0.306 0.000 1.130 20 G CA 0.936 45.901 45.100 -0.226 0.000 0.760 20 G HN 0.880 nan 8.290 nan 0.000 0.557 21 A N 0.014 122.577 122.820 -0.429 0.000 2.209 21 A HA 0.275 4.595 4.320 0.000 0.000 0.212 21 A C 2.178 179.554 177.584 -0.346 0.000 1.158 21 A CA 1.102 52.794 52.037 -0.575 0.000 0.742 21 A CB -0.211 17.944 19.000 -1.408 0.000 0.790 21 A HN 0.422 nan 8.150 nan 0.000 0.472 22 L N 0.239 121.156 121.223 -0.510 0.000 1.961 22 L HA -0.183 4.157 4.340 0.000 0.000 0.210 22 L C 2.886 179.636 176.870 -0.200 0.000 1.072 22 L CA 2.918 57.418 54.840 -0.568 0.000 0.749 22 L CB -0.963 40.585 42.059 -0.852 0.000 0.889 22 L HN 0.543 nan 8.230 nan 0.000 0.432 23 T N -2.742 111.701 114.554 -0.185 0.000 2.680 23 T HA -0.308 4.042 4.350 0.000 0.000 0.268 23 T C 1.711 176.374 174.700 -0.062 0.000 1.033 23 T CA 2.044 64.093 62.100 -0.085 0.000 1.152 23 T CB -0.815 68.006 68.868 -0.079 0.000 0.859 23 T HN 0.481 nan 8.240 nan 0.000 0.452 24 D N 0.789 121.139 120.400 -0.084 0.000 2.123 24 D HA -0.037 4.603 4.640 0.000 0.000 0.200 24 D C 2.481 178.759 176.300 -0.038 0.000 0.976 24 D CA 1.009 54.973 54.000 -0.059 0.000 0.831 24 D CB -0.303 40.455 40.800 -0.071 0.000 0.974 24 D HN 0.466 nan 8.370 nan 0.000 0.469 25 E N 0.665 120.867 120.200 0.003 0.000 2.070 25 E HA -0.126 4.224 4.350 0.000 0.000 0.197 25 E C 2.438 178.988 176.600 -0.084 0.000 1.004 25 E CA 0.384 56.812 56.400 0.047 0.000 0.805 25 E CB -0.448 29.401 29.700 0.249 0.000 0.744 25 E HN 0.149 nan 8.360 nan 0.000 0.451 26 V N 1.702 121.571 119.914 -0.075 0.000 2.233 26 V HA -0.306 3.815 4.120 0.000 0.000 0.247 26 V C 2.367 178.325 176.094 -0.228 0.000 1.050 26 V CA 2.155 64.348 62.300 -0.179 0.000 1.010 26 V CB -0.503 31.319 31.823 -0.002 0.000 0.637 26 V HN 0.240 nan 8.190 nan 0.000 0.444 27 K N -0.220 120.117 120.400 -0.106 0.000 1.987 27 K HA -0.234 4.086 4.320 0.000 0.000 0.216 27 K C 2.345 178.871 176.600 -0.123 0.000 1.051 27 K CA 1.916 58.152 56.287 -0.085 0.000 0.942 27 K CB -0.392 32.082 32.500 -0.043 0.000 0.722 27 K HN 0.263 nan 8.250 nan 0.000 0.444 28 R N 0.712 121.148 120.500 -0.107 0.000 2.204 28 R HA -0.184 4.156 4.340 0.000 0.000 0.253 28 R C 1.438 177.644 176.300 -0.156 0.000 1.172 28 R CA 1.776 57.817 56.100 -0.098 0.000 0.994 28 R CB -0.125 30.141 30.300 -0.056 0.000 0.874 28 R HN 0.342 nan 8.270 nan 0.000 0.462 29 R N -1.200 119.123 120.500 -0.295 0.000 2.662 29 R HA 0.213 4.553 4.340 0.000 0.000 0.396 29 R C 0.238 176.263 176.300 -0.457 0.000 1.096 29 R CA 0.303 56.161 56.100 -0.402 0.000 1.081 29 R CB 0.446 30.401 30.300 -0.574 0.000 1.382 29 R HN 0.046 nan 8.270 nan 0.000 0.580 30 G N 1.963 110.603 108.800 -0.267 0.000 2.306 30 G HA2 -0.297 3.663 3.960 0.000 0.000 0.274 30 G HA3 -0.297 3.663 3.960 0.000 0.000 0.274 30 G C -0.680 174.222 174.900 0.003 0.000 0.890 30 G CA 0.337 45.369 45.100 -0.113 0.000 1.298 30 G HN 0.326 nan 8.290 nan 0.000 0.445 31 Y N -0.675 119.582 120.300 -0.073 0.000 2.403 31 Y HA 0.464 5.014 4.550 0.000 0.000 0.323 31 Y C 1.312 177.262 175.900 0.084 0.000 1.226 31 Y CA -1.460 56.607 58.100 -0.054 0.000 1.235 31 Y CB 1.312 39.504 38.460 -0.446 0.000 1.248 31 Y HN 0.291 nan 8.280 nan 0.000 0.489 32 Q N 0.879 120.882 119.800 0.338 0.000 2.481 32 Q HA 0.162 4.502 4.340 0.000 0.000 0.219 32 Q C -0.046 176.104 176.000 0.249 0.000 0.920 32 Q CA 0.622 56.563 55.803 0.230 0.000 0.915 32 Q CB 0.750 29.573 28.738 0.142 0.000 1.057 32 Q HN 0.591 nan 8.270 nan 0.000 0.581 33 K N -0.321 120.235 120.400 0.260 0.000 2.477 33 K HA 0.696 5.016 4.320 0.000 0.000 0.255 33 K C -1.779 174.806 176.600 -0.025 0.000 0.952 33 K CA -0.475 55.898 56.287 0.143 0.000 0.826 33 K CB 2.274 34.790 32.500 0.026 0.000 1.331 33 K HN 0.057 nan 8.250 nan 0.000 0.437 34 A N 2.660 125.369 122.820 -0.186 0.000 2.401 34 A HA 0.621 4.941 4.320 0.000 0.000 0.310 34 A C -1.807 175.680 177.584 -0.162 0.000 1.075 34 A CA -0.736 50.947 52.037 -0.591 0.000 0.746 34 A CB 1.307 19.783 19.000 -0.874 0.000 1.277 34 A HN 0.557 nan 8.150 nan 0.000 0.425 35 L N 3.300 124.462 121.223 -0.100 0.000 2.280 35 L HA 0.507 4.847 4.340 0.000 0.000 0.287 35 L C -0.897 176.008 176.870 0.059 0.000 1.023 35 L CA -0.447 54.447 54.840 0.090 0.000 0.819 35 L CB 0.813 43.043 42.059 0.285 0.000 1.212 35 L HN 0.530 nan 8.230 nan 0.000 0.420 36 I N 6.563 127.192 120.570 0.099 0.000 2.352 36 I HA 0.221 4.391 4.170 0.000 0.000 0.290 36 I C -0.082 176.083 176.117 0.081 0.000 1.036 36 I CA -0.326 60.996 61.300 0.037 0.000 1.336 36 I CB 1.155 39.140 38.000 -0.025 0.000 1.407 36 I HN 0.227 nan 8.210 nan 0.000 0.497 37 V N 7.315 127.260 119.914 0.051 0.000 2.370 37 V HA 0.653 4.773 4.120 0.000 0.000 0.279 37 V C 0.337 176.417 176.094 -0.023 0.000 1.029 37 V CA -0.050 62.292 62.300 0.071 0.000 0.870 37 V CB 1.322 33.195 31.823 0.084 0.000 0.984 37 V HN 0.985 nan 8.190 nan 0.000 0.451 38 T N 2.230 116.723 114.554 -0.102 0.000 2.648 38 T HA 0.332 4.682 4.350 0.000 0.000 0.304 38 T C -1.387 173.218 174.700 -0.159 0.000 1.312 38 T CA -0.788 61.247 62.100 -0.109 0.000 1.023 38 T CB 1.627 70.442 68.868 -0.087 0.000 1.612 38 T HN 0.518 nan 8.240 nan 0.000 0.487 39 D N 0.475 120.810 120.400 -0.108 0.000 2.387 39 D HA 0.375 5.015 4.640 0.000 0.000 0.255 39 D C 0.774 177.021 176.300 -0.089 0.000 1.081 39 D CA -0.570 53.372 54.000 -0.097 0.000 0.994 39 D CB 1.429 42.194 40.800 -0.057 0.000 1.127 39 D HN 0.465 nan 8.370 nan 0.000 0.513 40 K N -0.461 119.896 120.400 -0.072 0.000 2.262 40 K HA -0.006 4.314 4.320 0.000 0.000 0.200 40 K C 1.468 178.047 176.600 -0.035 0.000 1.049 40 K CA 0.539 56.795 56.287 -0.052 0.000 0.979 40 K CB 0.243 32.718 32.500 -0.042 0.000 0.773 40 K HN 0.247 nan 8.250 nan 0.000 0.474 41 T N 1.997 116.532 114.554 -0.033 0.000 2.708 41 T HA -0.120 4.230 4.350 0.000 0.000 0.266 41 T C 1.544 176.229 174.700 -0.025 0.000 1.037 41 T CA 0.876 62.963 62.100 -0.023 0.000 1.146 41 T CB -0.056 68.802 68.868 -0.017 0.000 0.865 41 T HN 0.045 nan 8.240 nan 0.000 0.435 42 L N 1.715 122.918 121.223 -0.033 0.000 2.046 42 L HA -0.052 4.288 4.340 0.000 0.000 0.208 42 L C 2.863 179.707 176.870 -0.043 0.000 1.077 42 L CA 1.402 56.219 54.840 -0.037 0.000 0.747 42 L CB -1.499 40.534 42.059 -0.044 0.000 0.896 42 L HN 0.305 nan 8.230 nan 0.000 0.432 43 V N -3.098 116.790 119.914 -0.044 0.000 2.358 43 V HA -0.253 3.868 4.120 0.000 0.000 0.246 43 V C 2.206 178.285 176.094 -0.025 0.000 1.047 43 V CA 1.229 63.505 62.300 -0.040 0.000 1.035 43 V CB -0.928 30.878 31.823 -0.028 0.000 0.658 43 V HN 0.461 nan 8.190 nan 0.000 0.452 44 Q N -0.297 119.491 119.800 -0.019 0.000 2.084 44 Q HA -0.131 4.210 4.340 0.000 0.000 0.202 44 Q C 2.205 178.197 176.000 -0.013 0.000 0.978 44 Q CA 2.038 57.834 55.803 -0.012 0.000 0.844 44 Q CB -0.369 28.364 28.738 -0.009 0.000 0.898 44 Q HN 0.733 nan 8.270 nan 0.000 0.426 45 C N 0.411 119.701 119.300 -0.017 0.000 2.525 45 C HA 0.130 4.590 4.460 0.000 0.000 0.279 45 C C 1.521 176.499 174.990 -0.021 0.000 1.437 45 C CA 0.422 59.431 59.018 -0.016 0.000 1.704 45 C CB -1.539 26.192 27.740 -0.016 0.000 1.672 45 C HN 0.803 nan 8.230 nan 0.000 0.582 46 G N 0.659 109.443 108.800 -0.026 0.000 2.168 46 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 46 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 46 G C 0.609 175.481 174.900 -0.046 0.000 0.997 46 G CA 0.704 45.785 45.100 -0.033 0.000 0.708 46 G HN 0.408 nan 8.290 nan 0.000 0.520 47 V N -0.346 119.538 119.914 -0.049 0.000 2.346 47 V HA -0.139 3.981 4.120 0.000 0.000 0.244 47 V C 2.810 178.851 176.094 -0.088 0.000 1.037 47 V CA 1.848 64.114 62.300 -0.057 0.000 1.029 47 V CB -0.573 31.223 31.823 -0.044 0.000 0.663 47 V HN 0.315 nan 8.190 nan 0.000 0.454 48 V N 0.806 120.657 119.914 -0.104 0.000 2.295 48 V HA -0.261 3.859 4.120 0.000 0.000 0.246 48 V C 2.852 178.825 176.094 -0.203 0.000 1.049 48 V CA 1.962 64.165 62.300 -0.162 0.000 1.024 48 V CB -1.343 30.378 31.823 -0.170 0.000 0.648 48 V HN 0.535 nan 8.190 nan 0.000 0.447 49 A N -0.136 122.594 122.820 -0.150 0.000 1.940 49 A HA -0.357 3.963 4.320 0.000 0.000 0.221 49 A C 2.258 179.758 177.584 -0.139 0.000 1.190 49 A CA 2.488 54.445 52.037 -0.133 0.000 0.647 49 A CB -0.628 18.332 19.000 -0.066 0.000 0.821 49 A HN 0.573 nan 8.150 nan 0.000 0.457 50 K N -0.991 119.338 120.400 -0.119 0.000 2.173 50 K HA -0.141 4.179 4.320 0.000 0.000 0.207 50 K C 1.768 178.278 176.600 -0.150 0.000 1.046 50 K CA 1.669 57.890 56.287 -0.111 0.000 0.929 50 K CB -0.284 32.162 32.500 -0.091 0.000 0.720 50 K HN 0.425 nan 8.250 nan 0.000 0.453 51 V N 0.309 120.101 119.914 -0.203 0.000 2.581 51 V HA -0.160 3.960 4.120 0.000 0.000 0.240 51 V C 2.476 178.382 176.094 -0.314 0.000 1.054 51 V CA 1.857 64.006 62.300 -0.253 0.000 1.076 51 V CB -0.231 31.427 31.823 -0.273 0.000 0.748 51 V HN 0.481 nan 8.190 nan 0.000 0.474 52 T N -1.442 112.837 114.554 -0.458 0.000 2.720 52 T HA -0.275 4.075 4.350 0.000 0.000 0.268 52 T C 1.517 176.094 174.700 -0.205 0.000 1.037 52 T CA 1.941 63.644 62.100 -0.662 0.000 1.144 52 T CB -0.542 67.727 68.868 -0.998 0.000 0.864 52 T HN 0.378 nan 8.240 nan 0.000 0.444 53 D N 1.595 121.920 120.400 -0.125 0.000 2.104 53 D HA -0.048 4.592 4.640 0.000 0.000 0.194 53 D C 2.248 178.533 176.300 -0.025 0.000 0.994 53 D CA 1.243 55.227 54.000 -0.028 0.000 0.830 53 D CB -0.235 40.543 40.800 -0.037 0.000 0.959 53 D HN 0.532 nan 8.370 nan 0.000 0.452 54 K N -0.043 120.313 120.400 -0.074 0.000 2.057 54 K HA -0.028 4.292 4.320 0.000 0.000 0.207 54 K C 2.316 178.894 176.600 -0.036 0.000 1.049 54 K CA 0.877 57.123 56.287 -0.068 0.000 0.931 54 K CB -0.114 32.317 32.500 -0.116 0.000 0.714 54 K HN 0.148 nan 8.250 nan 0.000 0.440 55 M N 1.029 120.605 119.600 -0.041 0.000 2.108 55 M HA -0.199 4.281 4.480 0.000 0.000 0.261 55 M C 1.434 177.817 176.300 0.138 0.000 1.066 55 M CA 1.432 56.759 55.300 0.046 0.000 1.107 55 M CB -0.447 32.177 32.600 0.040 0.000 1.356 55 M HN 0.092 nan 8.290 nan 0.000 0.406 56 D N 0.848 121.353 120.400 0.174 0.000 2.087 56 D HA -0.126 4.514 4.640 0.000 0.000 0.192 56 D C 2.036 178.391 176.300 0.091 0.000 0.993 56 D CA 1.887 55.996 54.000 0.183 0.000 0.828 56 D CB -0.354 40.560 40.800 0.191 0.000 0.968 56 D HN 0.341 nan 8.370 nan 0.000 0.448 57 A N 0.846 123.699 122.820 0.055 0.000 1.940 57 A HA -0.077 4.244 4.320 0.000 0.000 0.219 57 A C 2.157 179.756 177.584 0.025 0.000 1.176 57 A CA 2.204 54.258 52.037 0.029 0.000 0.631 57 A CB -0.607 18.398 19.000 0.009 0.000 0.814 57 A HN 0.249 nan 8.150 nan 0.000 0.446 58 A N -1.550 121.286 122.820 0.027 0.000 2.238 58 A HA 0.413 4.733 4.320 0.000 0.000 0.208 58 A C 1.680 179.289 177.584 0.041 0.000 1.177 58 A CA 1.092 53.142 52.037 0.022 0.000 0.804 58 A CB -1.141 17.863 19.000 0.008 0.000 0.823 58 A HN 1.941 nan 8.150 nan 0.000 0.482 59 G N -0.592 108.242 108.800 0.057 0.000 2.246 59 G HA2 -0.217 3.743 3.960 0.000 0.000 0.273 59 G HA3 -0.217 3.743 3.960 0.000 0.000 0.273 59 G C -0.105 174.845 174.900 0.084 0.000 1.055 59 G CA 0.438 45.574 45.100 0.060 0.000 0.851 59 G HN 0.493 nan 8.290 nan 0.000 0.500 60 L N 0.124 121.426 121.223 0.131 0.000 2.289 60 L HA 0.699 5.039 4.340 0.000 0.000 0.285 60 L C 0.976 177.985 176.870 0.233 0.000 1.049 60 L CA -0.589 54.359 54.840 0.179 0.000 0.804 60 L CB 1.670 43.848 42.059 0.198 0.000 1.195 60 L HN 0.315 nan 8.230 nan 0.000 0.428 61 A N 5.228 128.152 122.820 0.172 0.000 2.440 61 A HA 0.497 4.817 4.320 0.000 0.000 0.251 61 A C -0.744 176.955 177.584 0.191 0.000 1.089 61 A CA -0.252 51.837 52.037 0.086 0.000 0.779 61 A CB 0.260 19.283 19.000 0.038 0.000 1.022 61 A HN 0.826 nan 8.150 nan 0.000 0.492 62 W N -0.224 121.071 121.300 -0.008 0.000 3.296 62 W HA 0.679 5.339 4.660 0.000 0.000 0.314 62 W C -0.991 175.508 176.519 -0.034 0.000 1.238 62 W CA -0.632 56.690 57.345 -0.038 0.000 1.193 62 W CB 1.148 30.589 29.460 -0.032 0.000 1.383 62 W HN 1.042 nan 8.180 nan 0.000 0.545 63 A N 3.653 126.640 122.820 0.278 0.000 2.413 63 A HA 0.863 5.183 4.320 0.000 0.000 0.307 63 A C -1.689 176.112 177.584 0.363 0.000 1.087 63 A CA -0.901 51.242 52.037 0.177 0.000 0.750 63 A CB 2.105 21.125 19.000 0.033 0.000 1.296 63 A HN 0.684 nan 8.150 nan 0.000 0.423 64 I N 0.482 121.258 120.570 0.343 0.000 2.750 64 I HA 0.481 4.651 4.170 0.000 0.000 0.308 64 I C -1.448 174.827 176.117 0.263 0.000 1.016 64 I CA -0.625 60.853 61.300 0.295 0.000 1.098 64 I CB 2.124 40.309 38.000 0.308 0.000 1.279 64 I HN 0.734 nan 8.210 nan 0.000 0.454 65 Y N 4.733 125.081 120.300 0.080 0.000 2.359 65 Y HA 0.262 4.812 4.550 0.000 0.000 0.336 65 Y C -0.874 175.047 175.900 0.036 0.000 1.098 65 Y CA -1.789 56.344 58.100 0.055 0.000 1.272 65 Y CB 0.421 38.913 38.460 0.054 0.000 1.112 65 Y HN 0.552 nan 8.280 nan 0.000 0.481 66 D N 1.453 121.650 120.400 -0.338 0.000 2.722 66 D HA 0.231 4.871 4.640 0.000 0.000 0.239 66 D C 1.355 177.368 176.300 -0.477 0.000 1.249 66 D CA 0.117 53.900 54.000 -0.362 0.000 0.830 66 D CB 0.294 41.007 40.800 -0.145 0.000 1.025 66 D HN 0.676 nan 8.370 nan 0.000 0.486 67 G N -0.310 107.877 108.800 -1.021 0.000 2.777 67 G HA2 0.042 4.002 3.960 0.000 0.000 0.211 67 G HA3 0.042 4.002 3.960 0.000 0.000 0.211 67 G C 0.604 175.316 174.900 -0.314 0.000 1.149 67 G CA -0.176 44.592 45.100 -0.554 0.000 0.785 67 G HN 0.272 nan 8.290 nan 0.000 0.536 68 V N 1.055 120.738 119.914 -0.384 0.000 2.788 68 V HA 0.303 4.423 4.120 0.000 0.000 0.307 68 V C 0.639 176.684 176.094 -0.082 0.000 1.069 68 V CA -0.152 62.063 62.300 -0.141 0.000 1.173 68 V CB 1.045 32.797 31.823 -0.118 0.000 0.925 68 V HN 0.276 nan 8.190 nan 0.000 0.492 69 V N 2.438 122.335 119.914 -0.029 0.000 3.040 69 V HA 0.675 4.795 4.120 0.000 0.000 0.312 69 V C -2.854 173.241 176.094 0.001 0.000 1.115 69 V CA -3.061 59.231 62.300 -0.013 0.000 0.998 69 V CB 1.778 33.603 31.823 0.003 0.000 1.042 69 V HN 0.661 nan 8.190 nan 0.000 0.433 70 P HA 0.155 nan 4.420 nan 0.000 0.262 70 P C -0.327 176.988 177.300 0.027 0.000 1.182 70 P CA 0.682 63.794 63.100 0.019 0.000 0.761 70 P CB -0.105 31.611 31.700 0.027 0.000 0.795 71 N N 0.801 119.515 118.700 0.024 0.000 2.688 71 N HA -0.088 4.652 4.740 0.000 0.000 0.261 71 N C -2.273 173.249 175.510 0.020 0.000 1.116 71 N CA 0.000 53.064 53.050 0.023 0.000 0.689 71 N CB -0.999 37.516 38.487 0.045 0.000 0.882 71 N HN 0.374 nan 8.380 nan 0.000 0.554 72 P HA -0.061 nan 4.420 nan 0.000 0.260 72 P C 0.373 177.694 177.300 0.035 0.000 1.172 72 P CA 0.659 63.772 63.100 0.021 0.000 0.760 72 P CB 0.388 32.094 31.700 0.010 0.000 0.773 73 T N -0.125 114.465 114.554 0.060 0.000 2.943 73 T HA 0.383 4.733 4.350 0.000 0.000 0.284 73 T C 1.637 176.402 174.700 0.108 0.000 1.015 73 T CA -0.966 61.187 62.100 0.088 0.000 1.042 73 T CB 0.751 69.663 68.868 0.075 0.000 1.055 73 T HN 0.209 nan 8.240 nan 0.000 0.500 74 I N 1.221 121.880 120.570 0.147 0.000 2.236 74 I HA -0.257 3.913 4.170 0.000 0.000 0.249 74 I C 2.991 179.168 176.117 0.099 0.000 1.102 74 I CA 2.023 63.412 61.300 0.149 0.000 1.365 74 I CB -0.874 37.216 38.000 0.150 0.000 1.051 74 I HN 0.952 nan 8.210 nan 0.000 0.420 75 T N -1.459 113.144 114.554 0.083 0.000 2.788 75 T HA -0.095 4.255 4.350 0.000 0.000 0.268 75 T C 1.827 176.575 174.700 0.080 0.000 1.044 75 T CA 1.229 63.370 62.100 0.068 0.000 1.139 75 T CB -0.884 68.019 68.868 0.058 0.000 0.867 75 T HN 0.163 nan 8.240 nan 0.000 0.454 76 V N 1.590 121.563 119.914 0.099 0.000 2.261 76 V HA -0.142 3.978 4.120 0.000 0.000 0.246 76 V C 2.986 179.162 176.094 0.137 0.000 1.047 76 V CA 1.557 63.944 62.300 0.146 0.000 1.015 76 V CB -0.839 31.062 31.823 0.130 0.000 0.642 76 V HN 0.402 nan 8.190 nan 0.000 0.446 77 V N -0.133 119.837 119.914 0.094 0.000 2.324 77 V HA -0.326 3.794 4.120 0.000 0.000 0.250 77 V C 2.437 178.543 176.094 0.019 0.000 1.060 77 V CA 2.198 64.530 62.300 0.054 0.000 1.042 77 V CB -0.816 31.043 31.823 0.060 0.000 0.650 77 V HN 0.546 nan 8.190 nan 0.000 0.450 78 K N -0.246 120.173 120.400 0.033 0.000 2.025 78 K HA -0.211 4.109 4.320 0.000 0.000 0.207 78 K C 2.281 178.862 176.600 -0.033 0.000 1.049 78 K CA 1.622 57.915 56.287 0.011 0.000 0.933 78 K CB -0.203 32.314 32.500 0.028 0.000 0.714 78 K HN 0.545 nan 8.250 nan 0.000 0.438 79 E N 0.299 120.481 120.200 -0.029 0.000 2.085 79 E HA -0.171 4.179 4.350 0.000 0.000 0.194 79 E C 2.028 178.421 176.600 -0.346 0.000 0.994 79 E CA 1.308 57.652 56.400 -0.093 0.000 0.801 79 E CB -0.102 29.615 29.700 0.028 0.000 0.743 79 E HN 0.392 nan 8.360 nan 0.000 0.453 80 G N 1.407 109.947 108.800 -0.433 0.000 2.453 80 G HA2 -0.281 3.679 3.960 0.000 0.000 0.215 80 G HA3 -0.281 3.679 3.960 0.000 0.000 0.215 80 G C 1.494 176.216 174.900 -0.297 0.000 1.201 80 G CA 0.818 45.488 45.100 -0.717 0.000 0.784 80 G HN 0.316 nan 8.290 nan 0.000 0.545 81 L N 1.798 122.942 121.223 -0.131 0.000 2.051 81 L HA -0.028 4.312 4.340 0.000 0.000 0.214 81 L C 2.770 179.648 176.870 0.014 0.000 1.076 81 L CA 2.532 57.362 54.840 -0.017 0.000 0.758 81 L CB -0.976 41.078 42.059 -0.008 0.000 0.890 81 L HN 0.206 nan 8.230 nan 0.000 0.433 82 G N -1.244 107.517 108.800 -0.065 0.000 2.480 82 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 82 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 82 G C 1.549 176.403 174.900 -0.076 0.000 1.200 82 G CA 1.204 46.267 45.100 -0.062 0.000 0.782 82 G HN 0.330 nan 8.290 nan 0.000 0.554 83 V N 0.345 120.163 119.914 -0.159 0.000 2.392 83 V HA -0.173 3.947 4.120 0.000 0.000 0.249 83 V C 2.353 178.416 176.094 -0.051 0.000 1.059 83 V CA 1.904 64.124 62.300 -0.134 0.000 1.051 83 V CB -0.582 31.087 31.823 -0.258 0.000 0.658 83 V HN 0.361 nan 8.190 nan 0.000 0.455 84 F N 1.105 120.959 119.950 -0.160 0.000 2.113 84 F HA -0.170 4.357 4.527 0.000 0.000 0.297 84 F C 2.491 178.246 175.800 -0.075 0.000 1.103 84 F CA 1.758 59.695 58.000 -0.106 0.000 1.248 84 F CB -0.339 38.599 39.000 -0.103 0.000 0.999 84 F HN 0.182 nan 8.300 nan 0.000 0.475 85 Q N -0.358 119.389 119.800 -0.088 0.000 2.437 85 Q HA -0.098 4.242 4.340 0.000 0.000 0.210 85 Q C 0.220 176.114 176.000 -0.176 0.000 0.972 85 Q CA 0.963 56.679 55.803 -0.145 0.000 0.903 85 Q CB -0.384 28.343 28.738 -0.018 0.000 0.967 85 Q HN 0.571 nan 8.270 nan 0.000 0.486 86 N N -0.110 118.489 118.700 -0.167 0.000 2.480 86 N HA 0.089 4.829 4.740 0.000 0.000 0.281 86 N C -0.167 175.256 175.510 -0.145 0.000 1.381 86 N CA 0.049 53.021 53.050 -0.131 0.000 0.903 86 N CB 1.096 39.533 38.487 -0.083 0.000 1.274 86 N HN 0.084 nan 8.380 nan 0.000 0.505 87 S N -1.638 113.932 115.700 -0.217 0.000 2.687 87 S HA 0.225 4.695 4.470 0.000 0.000 0.247 87 S C 1.379 175.870 174.600 -0.182 0.000 1.050 87 S CA 0.178 58.265 58.200 -0.188 0.000 1.063 87 S CB 0.856 63.938 63.200 -0.196 0.000 1.039 87 S HN 0.320 nan 8.310 nan 0.000 0.580 88 G N 1.829 110.505 108.800 -0.206 0.000 2.187 88 G HA2 -0.151 3.809 3.960 0.000 0.000 0.261 88 G HA3 -0.151 3.809 3.960 0.000 0.000 0.261 88 G C 0.305 175.115 174.900 -0.150 0.000 1.000 88 G CA 0.059 45.071 45.100 -0.147 0.000 0.718 88 G HN 1.299 nan 8.290 nan 0.000 0.519 89 A N -0.461 122.198 122.820 -0.269 0.000 2.440 89 A HA 0.553 4.873 4.320 0.000 0.000 0.251 89 A C 1.185 178.680 177.584 -0.149 0.000 1.089 89 A CA 0.746 52.642 52.037 -0.235 0.000 0.779 89 A CB 0.458 19.240 19.000 -0.363 0.000 1.022 89 A HN 0.222 nan 8.150 nan 0.000 0.492 90 D N -0.089 120.333 120.400 0.036 0.000 2.262 90 D HA 0.124 4.764 4.640 0.000 0.000 0.212 90 D C -0.072 176.344 176.300 0.194 0.000 0.964 90 D CA 1.556 55.644 54.000 0.146 0.000 0.875 90 D CB 0.239 41.208 40.800 0.282 0.000 0.996 90 D HN 0.666 nan 8.370 nan 0.000 0.497 91 Y N -0.822 119.454 120.300 -0.040 0.000 2.744 91 Y HA 0.517 5.067 4.550 0.000 0.000 0.330 91 Y C -1.506 174.446 175.900 0.087 0.000 1.263 91 Y CA -1.591 56.450 58.100 -0.098 0.000 1.065 91 Y CB 0.544 38.673 38.460 -0.551 0.000 1.306 91 Y HN -0.232 nan 8.280 nan 0.000 0.459 92 L N 0.900 122.092 121.223 -0.052 0.000 2.371 92 L HA 0.777 5.117 4.340 0.000 0.000 0.262 92 L C -1.261 175.610 176.870 0.001 0.000 1.006 92 L CA -1.191 53.578 54.840 -0.118 0.000 0.818 92 L CB 2.512 44.501 42.059 -0.116 0.000 1.354 92 L HN 0.740 nan 8.230 nan 0.000 0.415 93 I N 1.590 122.143 120.570 -0.027 0.000 2.436 93 I HA 0.554 4.724 4.170 0.000 0.000 0.289 93 I C 0.012 176.139 176.117 0.018 0.000 1.010 93 I CA -0.530 60.798 61.300 0.047 0.000 1.098 93 I CB 2.102 40.111 38.000 0.015 0.000 1.266 93 I HN 0.822 nan 8.210 nan 0.000 0.434 94 A N 8.278 131.123 122.820 0.042 0.000 2.280 94 A HA 0.695 5.015 4.320 0.000 0.000 0.320 94 A C -0.439 177.159 177.584 0.022 0.000 1.366 94 A CA -0.330 51.721 52.037 0.022 0.000 0.938 94 A CB -0.035 18.979 19.000 0.025 0.000 1.157 94 A HN 0.683 nan 8.150 nan 0.000 0.536 95 I N 2.931 123.495 120.570 -0.010 0.000 2.330 95 I HA 0.647 4.817 4.170 0.000 0.000 0.289 95 I C 0.760 176.867 176.117 -0.016 0.000 1.001 95 I CA 0.206 61.494 61.300 -0.020 0.000 1.193 95 I CB 1.395 39.357 38.000 -0.064 0.000 1.345 95 I HN 0.883 nan 8.210 nan 0.000 0.461 96 G N 3.741 112.544 108.800 0.004 0.000 2.369 96 G HA2 0.275 4.235 3.960 0.000 0.000 0.295 96 G HA3 0.275 4.235 3.960 0.000 0.000 0.295 96 G C -0.433 174.484 174.900 0.027 0.000 1.298 96 G CA -0.402 44.701 45.100 0.005 0.000 0.940 96 G HN 0.794 nan 8.290 nan 0.000 0.536 97 G N -0.973 107.843 108.800 0.028 0.000 2.468 97 G HA2 0.528 4.488 3.960 0.000 0.000 0.264 97 G HA3 0.528 4.488 3.960 0.000 0.000 0.264 97 G C 1.588 176.516 174.900 0.046 0.000 1.460 97 G CA 0.650 45.778 45.100 0.046 0.000 1.060 97 G HN 1.821 nan 8.290 nan 0.000 0.543 98 G N -0.763 108.070 108.800 0.055 0.000 2.432 98 G HA2 -0.118 3.842 3.960 0.000 0.000 0.219 98 G HA3 -0.118 3.842 3.960 0.000 0.000 0.219 98 G C 2.016 176.929 174.900 0.023 0.000 1.135 98 G CA 1.588 46.717 45.100 0.049 0.000 0.767 98 G HN 0.491 nan 8.290 nan 0.000 0.550 99 S N 1.480 117.188 115.700 0.013 0.000 2.349 99 S HA -0.062 4.408 4.470 0.000 0.000 0.216 99 S C 0.312 174.909 174.600 -0.004 0.000 1.033 99 S CA 1.528 59.729 58.200 0.001 0.000 1.021 99 S CB -0.838 62.362 63.200 0.000 0.000 0.968 99 S HN 0.372 nan 8.310 nan 0.000 0.426 100 P HA -0.127 nan 4.420 nan 0.000 0.218 100 P C 1.101 178.395 177.300 -0.009 0.000 1.148 100 P CA 1.271 64.361 63.100 -0.016 0.000 0.822 100 P CB -0.070 31.613 31.700 -0.029 0.000 0.784 101 Q N -0.359 119.442 119.800 0.002 0.000 2.083 101 Q HA -0.121 4.219 4.340 0.000 0.000 0.198 101 Q C 1.824 177.813 176.000 -0.018 0.000 0.969 101 Q CA 1.280 57.086 55.803 0.005 0.000 0.838 101 Q CB -0.376 28.383 28.738 0.036 0.000 0.900 101 Q HN 0.235 nan 8.270 nan 0.000 0.436 102 D N -0.231 120.165 120.400 -0.005 0.000 2.183 102 D HA -0.076 4.564 4.640 0.000 0.000 0.203 102 D C 1.734 177.972 176.300 -0.103 0.000 0.969 102 D CA 1.044 55.039 54.000 -0.009 0.000 0.842 102 D CB -0.083 40.740 40.800 0.039 0.000 0.957 102 D HN 0.134 nan 8.370 nan 0.000 0.484 103 T N -0.294 114.221 114.554 -0.066 0.000 2.737 103 T HA -0.173 4.177 4.350 0.000 0.000 0.265 103 T C 2.166 176.790 174.700 -0.126 0.000 1.038 103 T CA 1.056 63.117 62.100 -0.064 0.000 1.144 103 T CB -0.679 68.198 68.868 0.015 0.000 0.866 103 T HN 0.267 nan 8.240 nan 0.000 0.434 104 C N 1.791 121.029 119.300 -0.103 0.000 2.413 104 C HA -0.081 4.379 4.460 0.000 0.000 0.276 104 C C 2.646 177.494 174.990 -0.236 0.000 1.248 104 C CA 0.942 59.879 59.018 -0.136 0.000 1.742 104 C CB -0.961 26.732 27.740 -0.078 0.000 2.017 104 C HN 0.517 nan 8.230 nan 0.000 0.481 105 K N 0.403 120.632 120.400 -0.286 0.000 2.097 105 K HA -0.067 4.253 4.320 0.000 0.000 0.205 105 K C 2.305 178.502 176.600 -0.672 0.000 1.050 105 K CA 1.393 57.434 56.287 -0.410 0.000 0.938 105 K CB -0.347 31.929 32.500 -0.374 0.000 0.718 105 K HN 0.579 nan 8.250 nan 0.000 0.442 106 A N 1.898 124.239 122.820 -0.798 0.000 1.865 106 A HA -0.178 4.142 4.320 0.000 0.000 0.217 106 A C 2.143 179.529 177.584 -0.330 0.000 1.191 106 A CA 1.407 53.052 52.037 -0.654 0.000 0.623 106 A CB -0.694 18.093 19.000 -0.355 0.000 0.826 106 A HN 0.170 nan 8.150 nan 0.000 0.444 107 I N -0.277 120.127 120.570 -0.276 0.000 2.208 107 I HA -0.248 3.922 4.170 0.000 0.000 0.245 107 I C 2.677 178.591 176.117 -0.339 0.000 1.097 107 I CA 1.238 62.380 61.300 -0.263 0.000 1.363 107 I CB -0.709 37.117 38.000 -0.289 0.000 1.051 107 I HN 0.428 nan 8.210 nan 0.000 0.413 108 G N 1.136 109.719 108.800 -0.362 0.000 2.422 108 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 108 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 108 G C 1.607 176.393 174.900 -0.190 0.000 1.146 108 G CA 0.369 45.278 45.100 -0.319 0.000 0.769 108 G HN 0.168 nan 8.290 nan 0.000 0.547 109 I N 1.042 121.506 120.570 -0.177 0.000 2.163 109 I HA -0.041 4.129 4.170 0.000 0.000 0.240 109 I C 2.827 178.902 176.117 -0.071 0.000 1.081 109 I CA 0.897 62.130 61.300 -0.111 0.000 1.353 109 I CB -0.923 37.024 38.000 -0.090 0.000 1.054 109 I HN 0.166 nan 8.210 nan 0.000 0.407 110 I N 0.230 120.768 120.570 -0.053 0.000 2.361 110 I HA -0.262 3.908 4.170 0.000 0.000 0.251 110 I C 2.518 178.655 176.117 0.034 0.000 1.133 110 I CA 1.172 62.487 61.300 0.025 0.000 1.413 110 I CB -0.381 37.641 38.000 0.038 0.000 1.073 110 I HN 0.153 nan 8.210 nan 0.000 0.424 111 S N 0.321 116.020 115.700 -0.003 0.000 2.595 111 S HA -0.069 4.401 4.470 0.000 0.000 0.235 111 S C 1.284 175.925 174.600 0.068 0.000 0.974 111 S CA 1.283 59.520 58.200 0.061 0.000 0.942 111 S CB -0.515 62.735 63.200 0.084 0.000 0.766 111 S HN 0.532 nan 8.310 nan 0.000 0.536 112 N N -0.291 118.430 118.700 0.035 0.000 2.129 112 N HA 0.194 4.934 4.740 0.000 0.000 0.222 112 N C -0.777 174.757 175.510 0.041 0.000 1.303 112 N CA -0.096 52.974 53.050 0.034 0.000 0.897 112 N CB 0.544 39.036 38.487 0.008 0.000 1.093 112 N HN 0.186 nan 8.380 nan 0.000 0.501 113 N N 1.666 120.408 118.700 0.069 0.000 2.723 113 N HA 0.147 4.887 4.740 0.000 0.000 0.290 113 N C -2.254 173.405 175.510 0.249 0.000 1.882 113 N CA -0.908 52.244 53.050 0.171 0.000 0.851 113 N CB 1.558 40.117 38.487 0.120 0.000 1.234 113 N HN 0.161 nan 8.380 nan 0.000 0.491 114 P HA -0.187 nan 4.420 nan 0.000 0.220 114 P C 0.832 178.195 177.300 0.105 0.000 1.144 114 P CA 1.247 64.413 63.100 0.110 0.000 0.800 114 P CB 0.488 32.227 31.700 0.065 0.000 0.772 115 E N 0.031 120.291 120.200 0.100 0.000 2.108 115 E HA -0.200 4.150 4.350 0.000 0.000 0.203 115 E C 0.333 176.831 176.600 -0.169 0.000 1.022 115 E CA 1.099 57.442 56.400 -0.094 0.000 0.823 115 E CB -0.871 28.702 29.700 -0.211 0.000 0.744 115 E HN 0.352 nan 8.360 nan 0.000 0.456 116 F N 0.136 120.098 119.950 0.020 0.000 2.560 116 F HA 0.392 4.919 4.527 0.000 0.000 0.338 116 F C 1.067 176.889 175.800 0.037 0.000 1.201 116 F CA -0.322 57.698 58.000 0.033 0.000 1.291 116 F CB 0.240 39.272 39.000 0.053 0.000 1.627 116 F HN -0.025 nan 8.300 nan 0.000 0.588 117 A N 0.146 123.053 122.820 0.144 0.000 2.072 117 A HA -0.098 4.222 4.320 0.000 0.000 0.216 117 A C 2.207 179.847 177.584 0.092 0.000 1.156 117 A CA 1.159 53.258 52.037 0.104 0.000 0.701 117 A CB -0.334 18.701 19.000 0.058 0.000 0.816 117 A HN 0.501 nan 8.150 nan 0.000 0.458 118 D N -0.301 120.149 120.400 0.083 0.000 2.084 118 D HA -0.129 4.511 4.640 0.000 0.000 0.194 118 D C 0.848 177.203 176.300 0.092 0.000 0.990 118 D CA 2.204 56.240 54.000 0.060 0.000 0.826 118 D CB -0.406 40.408 40.800 0.024 0.000 0.971 118 D HN 0.590 nan 8.370 nan 0.000 0.453 119 V N -0.713 119.290 119.914 0.148 0.000 5.287 119 V HA -0.192 3.928 4.120 0.000 0.000 0.298 119 V C 1.429 177.603 176.094 0.133 0.000 0.368 119 V CA 0.883 63.317 62.300 0.222 0.000 0.757 119 V CB -1.559 30.411 31.823 0.245 0.000 0.626 119 V HN 0.347 nan 8.190 nan 0.000 1.445 120 R N 0.391 120.873 120.500 -0.029 0.000 2.140 120 R HA 0.223 4.563 4.340 0.000 0.000 0.200 120 R C 1.326 177.589 176.300 -0.061 0.000 1.069 120 R CA 1.025 56.952 56.100 -0.290 0.000 1.088 120 R CB -0.289 29.892 30.300 -0.198 0.000 1.012 120 R HN 0.744 nan 8.270 nan 0.000 0.500 121 S N 1.781 117.525 115.700 0.074 0.000 3.455 121 S HA 0.307 4.777 4.470 0.000 0.000 0.288 121 S C 0.528 175.349 174.600 0.368 0.000 1.231 121 S CA -0.030 58.296 58.200 0.210 0.000 1.031 121 S CB 0.028 63.337 63.200 0.183 0.000 1.570 121 S HN 0.276 nan 8.310 nan 0.000 0.519 122 L N -0.006 121.367 121.223 0.249 0.000 5.496 122 L HA 0.198 4.538 4.340 0.000 0.000 0.570 122 L C 0.068 177.018 176.870 0.132 0.000 0.655 122 L CA 0.274 55.210 54.840 0.161 0.000 2.355 122 L CB -0.243 41.955 42.059 0.232 0.000 1.736 122 L HN 0.652 nan 8.230 nan 0.000 0.541 123 E N -0.393 119.911 120.200 0.174 0.000 2.385 123 E HA 0.515 4.865 4.350 0.000 0.000 0.254 123 E C 1.219 177.859 176.600 0.067 0.000 1.228 123 E CA 0.420 56.924 56.400 0.174 0.000 0.956 123 E CB 0.729 30.546 29.700 0.194 0.000 1.116 123 E HN 0.169 nan 8.360 nan 0.000 0.507 124 G N 0.595 109.425 108.800 0.050 0.000 2.602 124 G HA2 -0.324 3.636 3.960 0.000 0.000 0.306 124 G HA3 -0.324 3.636 3.960 0.000 0.000 0.306 124 G C -0.085 174.813 174.900 -0.004 0.000 1.301 124 G CA 0.269 45.386 45.100 0.028 0.000 0.974 124 G HN 0.535 nan 8.290 nan 0.000 0.547 125 L N 1.810 123.041 121.223 0.012 0.000 2.395 125 L HA 0.343 4.683 4.340 0.000 0.000 0.268 125 L C 1.508 178.387 176.870 0.015 0.000 1.223 125 L CA 0.375 55.218 54.840 0.005 0.000 1.093 125 L CB 0.137 42.207 42.059 0.018 0.000 1.349 125 L HN 0.747 nan 8.230 nan 0.000 0.427 126 S N 3.757 119.443 115.700 -0.024 0.000 2.714 126 S HA 0.060 4.530 4.470 0.000 0.000 0.318 126 S C -1.558 173.005 174.600 -0.062 0.000 1.219 126 S CA -1.059 57.105 58.200 -0.060 0.000 1.175 126 S CB 0.005 63.114 63.200 -0.153 0.000 0.961 126 S HN 0.393 nan 8.310 nan 0.000 0.518 127 P HA 0.055 nan 4.420 nan 0.000 0.235 127 P C 0.303 177.692 177.300 0.148 0.000 1.670 127 P CA -0.080 63.110 63.100 0.149 0.000 1.017 127 P CB -1.190 30.664 31.700 0.258 0.000 1.945 128 T N -1.795 112.709 114.554 -0.083 0.000 2.909 128 T HA 0.266 4.616 4.350 0.000 0.000 0.289 128 T C 1.024 175.640 174.700 -0.140 0.000 1.005 128 T CA -0.686 61.294 62.100 -0.199 0.000 1.084 128 T CB 1.127 69.757 68.868 -0.398 0.000 0.975 128 T HN 0.031 nan 8.240 nan 0.000 0.509 129 N N 0.522 119.157 118.700 -0.108 0.000 2.294 129 N HA 0.136 4.876 4.740 0.000 0.000 0.186 129 N C -0.316 175.099 175.510 -0.160 0.000 1.107 129 N CA 0.132 53.142 53.050 -0.068 0.000 0.884 129 N CB 0.393 38.897 38.487 0.028 0.000 1.030 129 N HN 0.402 nan 8.380 nan 0.000 0.482 130 K N 1.376 121.610 120.400 -0.277 0.000 2.324 130 K HA 0.429 4.749 4.320 0.000 0.000 0.253 130 K C -2.559 173.854 176.600 -0.312 0.000 0.932 130 K CA -2.269 53.898 56.287 -0.200 0.000 0.799 130 K CB 2.162 34.621 32.500 -0.067 0.000 1.154 130 K HN -0.108 nan 8.250 nan 0.000 0.425 131 P HA 0.024 nan 4.420 nan 0.000 0.271 131 P C -0.233 177.092 177.300 0.041 0.000 1.216 131 P CA -0.277 62.908 63.100 0.143 0.000 0.776 131 P CB 1.150 32.983 31.700 0.222 0.000 0.881 132 S N 2.128 117.857 115.700 0.048 0.000 2.572 132 S HA 0.050 4.520 4.470 0.000 0.000 0.267 132 S C 0.386 174.987 174.600 0.000 0.000 1.361 132 S CA -0.569 57.627 58.200 -0.006 0.000 1.009 132 S CB -0.027 63.158 63.200 -0.025 0.000 0.888 132 S HN 0.244 nan 8.310 nan 0.000 0.553 133 V N 5.540 125.431 119.914 -0.038 0.000 2.694 133 V HA 0.168 4.288 4.120 0.000 0.000 0.306 133 V C -1.664 174.425 176.094 -0.008 0.000 1.054 133 V CA -1.119 61.174 62.300 -0.012 0.000 1.161 133 V CB -0.086 31.701 31.823 -0.060 0.000 0.916 133 V HN 0.819 nan 8.190 nan 0.000 0.490 134 P HA 0.066 nan 4.420 nan 0.000 0.261 134 P C -0.507 176.829 177.300 0.060 0.000 1.173 134 P CA 0.548 63.671 63.100 0.039 0.000 0.760 134 P CB 0.609 32.302 31.700 -0.013 0.000 0.783 135 I N 3.056 123.683 120.570 0.094 0.000 2.498 135 I HA 0.349 4.519 4.170 0.000 0.000 0.290 135 I C -1.610 174.614 176.117 0.178 0.000 1.032 135 I CA -1.500 59.868 61.300 0.113 0.000 1.073 135 I CB 1.728 39.741 38.000 0.022 0.000 1.251 135 I HN -0.039 nan 8.210 nan 0.000 0.426 136 L N 7.348 128.721 121.223 0.250 0.000 2.280 136 L HA 0.614 4.954 4.340 0.000 0.000 0.287 136 L C 0.273 177.292 176.870 0.248 0.000 1.023 136 L CA -0.404 54.626 54.840 0.315 0.000 0.819 136 L CB 1.116 43.458 42.059 0.471 0.000 1.212 136 L HN 0.708 nan 8.230 nan 0.000 0.420 137 A N 5.868 128.817 122.820 0.216 0.000 2.289 137 A HA 0.761 5.081 4.320 0.000 0.000 0.298 137 A C -0.164 177.555 177.584 0.225 0.000 1.208 137 A CA -0.230 51.907 52.037 0.167 0.000 0.845 137 A CB 0.067 19.136 19.000 0.115 0.000 1.125 137 A HN 0.641 nan 8.150 nan 0.000 0.517 138 I N 5.267 125.936 120.570 0.164 0.000 2.563 138 I HA 0.247 4.417 4.170 0.000 0.000 0.276 138 I C -2.380 173.792 176.117 0.091 0.000 1.074 138 I CA -1.913 59.475 61.300 0.147 0.000 1.124 138 I CB 2.029 40.077 38.000 0.079 0.000 1.225 138 I HN 0.477 nan 8.210 nan 0.000 0.482 139 P HA 0.112 nan 4.420 nan 0.000 0.271 139 P C 0.341 177.683 177.300 0.069 0.000 1.218 139 P CA 0.058 63.212 63.100 0.090 0.000 0.780 139 P CB 1.099 32.872 31.700 0.122 0.000 0.901 140 T N -2.719 111.869 114.554 0.056 0.000 3.288 140 T HA 0.268 4.618 4.350 0.000 0.000 0.293 140 T C 0.283 175.011 174.700 0.047 0.000 1.008 140 T CA -0.277 61.847 62.100 0.041 0.000 0.929 140 T CB -0.704 68.176 68.868 0.019 0.000 1.152 140 T HN 0.605 nan 8.240 nan 0.000 0.517 141 T N -1.679 112.915 114.554 0.066 0.000 2.894 141 T HA 0.713 5.063 4.350 0.000 0.000 0.309 141 T C -0.135 174.617 174.700 0.087 0.000 1.208 141 T CA -0.489 61.652 62.100 0.067 0.000 1.016 141 T CB 1.573 70.480 68.868 0.065 0.000 1.192 141 T HN 0.187 nan 8.240 nan 0.000 0.491 142 A N 0.837 123.702 122.820 0.074 0.000 3.117 142 A HA 0.716 5.036 4.320 0.000 0.000 0.255 142 A C 1.048 178.682 177.584 0.084 0.000 1.583 142 A CA 0.373 52.458 52.037 0.080 0.000 1.234 142 A CB -1.389 17.643 19.000 0.054 0.000 1.076 142 A HN 1.418 nan 8.150 nan 0.000 0.653 143 G N -1.272 107.599 108.800 0.118 0.000 3.517 143 G HA2 0.236 4.197 3.960 0.000 0.000 0.173 143 G HA3 0.236 4.197 3.960 0.000 0.000 0.173 143 G C 0.958 176.009 174.900 0.252 0.000 1.340 143 G CA 0.789 45.968 45.100 0.130 0.000 1.228 143 G HN 0.206 nan 8.290 nan 0.000 0.745 144 T N 1.788 116.511 114.554 0.282 0.000 2.850 144 T HA -0.326 4.025 4.350 0.000 0.000 0.232 144 T C 2.009 176.928 174.700 0.365 0.000 1.186 144 T CA 4.163 66.471 62.100 0.347 0.000 1.104 144 T CB -1.043 67.945 68.868 0.199 0.000 0.792 144 T HN 2.322 nan 8.240 nan 0.000 0.505 145 A N 0.115 123.102 122.820 0.278 0.000 2.798 145 A HA -0.109 4.211 4.320 0.000 0.000 0.282 145 A C 1.689 179.348 177.584 0.124 0.000 1.464 145 A CA 1.515 53.681 52.037 0.215 0.000 0.844 145 A CB -2.001 17.156 19.000 0.261 0.000 1.006 145 A HN 1.518 nan 8.150 nan 0.000 0.577 146 A N 0.136 123.040 122.820 0.140 0.000 2.172 146 A HA 0.043 4.363 4.320 0.000 0.000 0.216 146 A C 1.758 179.380 177.584 0.063 0.000 1.154 146 A CA 1.472 53.564 52.037 0.092 0.000 0.701 146 A CB -0.375 18.684 19.000 0.098 0.000 0.789 146 A HN 1.075 nan 8.150 nan 0.000 0.465 147 E N -0.384 119.869 120.200 0.089 0.000 2.478 147 E HA -0.050 4.300 4.350 0.000 0.000 0.198 147 E C 1.247 177.888 176.600 0.068 0.000 1.046 147 E CA 1.433 57.895 56.400 0.103 0.000 0.870 147 E CB -0.109 29.695 29.700 0.174 0.000 0.818 147 E HN 0.497 nan 8.360 nan 0.000 0.527 148 V N 0.839 120.733 119.914 -0.034 0.000 3.359 148 V HA 0.037 4.157 4.120 0.000 0.000 0.270 148 V C 0.525 176.505 176.094 -0.190 0.000 1.583 148 V CA 0.776 62.995 62.300 -0.135 0.000 1.019 148 V CB 0.703 32.284 31.823 -0.404 0.000 0.831 148 V HN 0.343 nan 8.190 nan 0.000 0.426 149 T N 0.563 114.995 114.554 -0.204 0.000 2.913 149 T HA 0.374 4.724 4.350 0.000 0.000 0.297 149 T C 0.820 175.445 174.700 -0.125 0.000 1.029 149 T CA 0.263 62.202 62.100 -0.269 0.000 1.104 149 T CB 0.984 69.656 68.868 -0.327 0.000 0.964 149 T HN 0.634 nan 8.240 nan 0.000 0.532 150 I N 0.190 120.684 120.570 -0.127 0.000 3.780 150 I HA 0.298 4.468 4.170 0.000 0.000 0.312 150 I C 0.072 176.175 176.117 -0.023 0.000 1.377 150 I CA -0.861 60.409 61.300 -0.050 0.000 1.224 150 I CB -1.109 36.853 38.000 -0.063 0.000 1.110 150 I HN 0.643 nan 8.210 nan 0.000 0.418 151 N N 1.340 120.034 118.700 -0.010 0.000 2.264 151 N HA 0.450 5.190 4.740 0.000 0.000 0.288 151 N C -1.509 174.046 175.510 0.074 0.000 1.094 151 N CA -0.751 52.284 53.050 -0.026 0.000 0.817 151 N CB 1.906 40.362 38.487 -0.051 0.000 1.604 151 N HN 0.214 nan 8.380 nan 0.000 0.473 152 Y N -1.375 118.895 120.300 -0.049 0.000 2.512 152 Y HA 0.689 5.239 4.550 0.000 0.000 0.348 152 Y C -0.756 175.046 175.900 -0.164 0.000 0.990 152 Y CA -1.400 56.650 58.100 -0.085 0.000 1.033 152 Y CB 1.154 39.562 38.460 -0.088 0.000 1.259 152 Y HN 0.433 nan 8.280 nan 0.000 0.461 153 V N 2.332 122.196 119.914 -0.083 0.000 2.495 153 V HA 0.760 4.880 4.120 0.000 0.000 0.298 153 V C -1.018 174.867 176.094 -0.349 0.000 1.031 153 V CA -0.706 61.400 62.300 -0.323 0.000 0.871 153 V CB 1.451 33.066 31.823 -0.345 0.000 0.988 153 V HN 0.787 nan 8.190 nan 0.000 0.432 154 I N 2.982 123.112 120.570 -0.733 0.000 2.846 154 I HA 0.598 4.768 4.170 0.000 0.000 0.307 154 I C 0.274 176.149 176.117 -0.404 0.000 1.053 154 I CA -0.291 60.685 61.300 -0.540 0.000 1.050 154 I CB 2.471 40.197 38.000 -0.455 0.000 1.239 154 I HN 0.756 nan 8.210 nan 0.000 0.439 155 T N 2.014 116.559 114.554 -0.014 0.000 2.771 155 T HA 0.195 4.545 4.350 0.000 0.000 0.281 155 T C -0.329 174.533 174.700 0.270 0.000 0.982 155 T CA -0.333 61.850 62.100 0.137 0.000 0.978 155 T CB 1.083 69.996 68.868 0.075 0.000 0.930 155 T HN 0.406 nan 8.240 nan 0.000 0.447 156 D N 2.961 123.551 120.400 0.317 0.000 2.524 156 D HA 0.148 4.788 4.640 0.000 0.000 0.222 156 D C 1.261 177.612 176.300 0.084 0.000 1.142 156 D CA -0.467 53.644 54.000 0.185 0.000 0.973 156 D CB 0.434 41.275 40.800 0.069 0.000 1.025 156 D HN 0.311 nan 8.370 nan 0.000 0.519 157 E N 2.021 122.261 120.200 0.067 0.000 2.086 157 E HA -0.266 4.084 4.350 0.000 0.000 0.205 157 E C 1.273 177.869 176.600 -0.007 0.000 1.027 157 E CA 1.296 57.709 56.400 0.022 0.000 0.830 157 E CB 0.131 29.844 29.700 0.022 0.000 0.751 157 E HN 0.544 nan 8.360 nan 0.000 0.456 158 E N 0.725 120.924 120.200 -0.002 0.000 2.055 158 E HA -0.177 4.173 4.350 0.000 0.000 0.209 158 E C 1.414 177.993 176.600 -0.035 0.000 1.036 158 E CA 1.584 57.972 56.400 -0.019 0.000 0.849 158 E CB -0.159 29.531 29.700 -0.016 0.000 0.767 158 E HN 0.132 nan 8.360 nan 0.000 0.461 159 K N 1.168 121.552 120.400 -0.028 0.000 2.745 159 K HA 0.072 4.392 4.320 0.000 0.000 0.223 159 K C -0.607 175.976 176.600 -0.029 0.000 1.057 159 K CA -0.040 56.228 56.287 -0.032 0.000 1.217 159 K CB -0.329 32.153 32.500 -0.031 0.000 0.993 159 K HN 0.173 nan 8.250 nan 0.000 0.478 160 R N 1.632 122.096 120.500 -0.060 0.000 1.748 160 R HA -0.260 4.080 4.340 0.000 0.000 0.182 160 R C -0.942 175.361 176.300 0.004 0.000 0.538 160 R CA 0.809 56.854 56.100 -0.092 0.000 0.416 160 R CB -1.353 28.773 30.300 -0.290 0.000 1.639 160 R HN 0.384 nan 8.270 nan 0.000 0.564 161 R N 0.221 120.778 120.500 0.095 0.000 2.561 161 R HA 0.362 4.702 4.340 0.000 0.000 0.266 161 R C -1.653 174.775 176.300 0.214 0.000 1.091 161 R CA -1.388 54.816 56.100 0.173 0.000 0.927 161 R CB 1.131 31.521 30.300 0.150 0.000 1.240 161 R HN 0.169 nan 8.270 nan 0.000 0.449 162 K N 3.217 123.730 120.400 0.188 0.000 2.248 162 K HA 0.334 4.654 4.320 0.000 0.000 0.281 162 K C -1.187 175.470 176.600 0.094 0.000 1.054 162 K CA -0.527 55.815 56.287 0.091 0.000 0.903 162 K CB 0.557 33.043 32.500 -0.024 0.000 1.077 162 K HN 0.491 nan 8.250 nan 0.000 0.474 163 F N 2.299 122.205 119.950 -0.073 0.000 2.458 163 F HA 0.587 5.114 4.527 0.000 0.000 0.336 163 F C -0.656 175.079 175.800 -0.109 0.000 1.114 163 F CA -1.444 56.518 58.000 -0.063 0.000 0.987 163 F CB 0.602 39.593 39.000 -0.014 0.000 1.130 163 F HN 0.012 nan 8.300 nan 0.000 0.458 164 V N 2.845 122.714 119.914 -0.075 0.000 2.546 164 V HA 0.321 4.441 4.120 0.000 0.000 0.284 164 V C -0.220 175.790 176.094 -0.139 0.000 1.050 164 V CA -0.481 61.724 62.300 -0.160 0.000 0.981 164 V CB 1.154 32.964 31.823 -0.022 0.000 0.990 164 V HN 1.060 nan 8.190 nan 0.000 0.474 165 C N 4.712 123.797 119.300 -0.358 0.000 2.345 165 C HA 0.733 5.193 4.460 0.000 0.000 0.323 165 C C -0.052 174.639 174.990 -0.499 0.000 1.276 165 C CA -0.707 58.003 59.018 -0.514 0.000 1.543 165 C CB 1.013 28.036 27.740 -1.194 0.000 2.211 165 C HN 0.636 nan 8.230 nan 0.000 0.493 166 V N 3.252 123.000 119.914 -0.275 0.000 2.483 166 V HA 0.650 4.770 4.120 0.000 0.000 0.297 166 V C -1.049 174.982 176.094 -0.106 0.000 1.027 166 V CA -0.053 62.146 62.300 -0.169 0.000 0.855 166 V CB 1.865 33.640 31.823 -0.079 0.000 0.995 166 V HN 0.920 nan 8.190 nan 0.000 0.424 167 D N 6.284 126.649 120.400 -0.057 0.000 2.738 167 D HA 0.363 5.003 4.640 0.000 0.000 0.218 167 D C -2.066 174.242 176.300 0.014 0.000 1.345 167 D CA -1.300 52.709 54.000 0.015 0.000 0.943 167 D CB 3.017 43.862 40.800 0.075 0.000 1.514 167 D HN 0.213 nan 8.370 nan 0.000 0.585 168 P HA -0.142 nan 4.420 nan 0.000 0.224 168 P C 0.516 177.729 177.300 -0.145 0.000 1.142 168 P CA 1.022 64.043 63.100 -0.133 0.000 0.778 168 P CB 0.028 31.605 31.700 -0.204 0.000 0.764 169 H N -1.137 117.936 119.070 0.005 0.000 2.551 169 H HA 0.002 4.558 4.556 0.000 0.000 0.266 169 H C 1.657 176.995 175.328 0.016 0.000 0.977 169 H CA 0.446 56.498 56.048 0.008 0.000 1.163 169 H CB -0.156 29.604 29.762 -0.004 0.000 1.381 169 H HN 0.091 nan 8.280 nan 0.000 0.581 170 D N 0.752 121.232 120.400 0.133 0.000 2.084 170 D HA -0.107 4.534 4.640 0.000 0.000 0.196 170 D C 0.874 177.205 176.300 0.053 0.000 0.985 170 D CA 0.388 54.452 54.000 0.107 0.000 0.826 170 D CB -0.450 40.441 40.800 0.153 0.000 0.978 170 D HN 0.193 nan 8.370 nan 0.000 0.456 171 I N 2.750 123.342 120.570 0.037 0.000 3.252 171 I HA -0.145 4.026 4.170 0.000 0.000 0.331 171 I C -2.111 174.024 176.117 0.030 0.000 1.237 171 I CA -0.873 60.437 61.300 0.018 0.000 1.436 171 I CB -0.025 37.971 38.000 -0.007 0.000 1.338 171 I HN -0.144 nan 8.210 nan 0.000 0.512 172 P HA 0.027 nan 4.420 nan 0.000 0.269 172 P C -0.006 177.326 177.300 0.053 0.000 1.217 172 P CA -0.135 62.998 63.100 0.055 0.000 0.783 172 P CB 0.532 32.269 31.700 0.062 0.000 0.898 173 Q N 0.332 120.181 119.800 0.082 0.000 2.137 173 Q HA 0.071 4.411 4.340 0.000 0.000 0.198 173 Q C -0.071 175.952 176.000 0.039 0.000 0.960 173 Q CA 1.230 57.081 55.803 0.080 0.000 0.847 173 Q CB 0.138 28.961 28.738 0.142 0.000 0.915 173 Q HN 0.269 nan 8.270 nan 0.000 0.448 174 V N -0.338 119.596 119.914 0.032 0.000 2.851 174 V HA 0.786 4.906 4.120 0.000 0.000 0.307 174 V C -1.188 174.794 176.094 -0.186 0.000 1.129 174 V CA -0.939 61.295 62.300 -0.111 0.000 0.932 174 V CB 1.686 33.431 31.823 -0.129 0.000 1.024 174 V HN 0.060 nan 8.190 nan 0.000 0.426 175 A N 3.727 126.350 122.820 -0.328 0.000 2.331 175 A HA 0.935 5.255 4.320 0.000 0.000 0.320 175 A C -1.266 176.008 177.584 -0.517 0.000 1.138 175 A CA -0.334 51.556 52.037 -0.245 0.000 0.790 175 A CB 0.768 19.727 19.000 -0.069 0.000 1.206 175 A HN 0.664 nan 8.150 nan 0.000 0.470 176 F N 2.347 122.281 119.950 -0.026 0.000 2.347 176 F HA 0.477 5.004 4.527 0.000 0.000 0.366 176 F C -0.370 175.377 175.800 -0.089 0.000 1.107 176 F CA -0.357 57.618 58.000 -0.042 0.000 1.058 176 F CB 1.443 40.432 39.000 -0.019 0.000 1.236 176 F HN 0.288 nan 8.300 nan 0.000 0.456 177 I N 4.233 124.746 120.570 -0.095 0.000 2.337 177 I HA 0.275 4.445 4.170 0.000 0.000 0.285 177 I C -0.916 175.228 176.117 0.045 0.000 1.041 177 I CA -0.411 60.855 61.300 -0.057 0.000 1.199 177 I CB 0.688 38.569 38.000 -0.198 0.000 1.370 177 I HN 0.391 nan 8.210 nan 0.000 0.470 178 D N 5.051 125.500 120.400 0.081 0.000 2.855 178 D HA 0.350 4.990 4.640 0.000 0.000 0.241 178 D C 0.562 176.902 176.300 0.067 0.000 1.277 178 D CA -0.796 53.255 54.000 0.084 0.000 0.918 178 D CB 1.756 42.603 40.800 0.080 0.000 1.462 178 D HN 0.356 nan 8.370 nan 0.000 0.559 179 A N 2.874 125.736 122.820 0.069 0.000 2.084 179 A HA -0.238 4.082 4.320 0.000 0.000 0.221 179 A C 1.500 179.106 177.584 0.037 0.000 1.161 179 A CA 1.499 53.568 52.037 0.054 0.000 0.653 179 A CB -0.463 18.569 19.000 0.052 0.000 0.802 179 A HN 0.624 nan 8.150 nan 0.000 0.457 180 D N -0.384 120.034 120.400 0.031 0.000 2.149 180 D HA -0.151 4.489 4.640 0.000 0.000 0.198 180 D C 1.778 178.082 176.300 0.007 0.000 0.990 180 D CA 1.298 55.306 54.000 0.015 0.000 0.839 180 D CB -0.212 40.592 40.800 0.007 0.000 0.948 180 D HN 0.353 nan 8.370 nan 0.000 0.460 181 M N -0.572 119.034 119.600 0.011 0.000 2.492 181 M HA 0.054 4.534 4.480 0.000 0.000 0.262 181 M C 1.712 178.020 176.300 0.012 0.000 1.090 181 M CA 0.723 56.025 55.300 0.003 0.000 1.110 181 M CB -0.442 32.162 32.600 0.006 0.000 1.407 181 M HN 0.085 nan 8.290 nan 0.000 0.470 182 M N -1.334 118.281 119.600 0.024 0.000 2.333 182 M HA 0.072 4.552 4.480 0.000 0.000 0.257 182 M C 0.606 176.919 176.300 0.021 0.000 1.078 182 M CA 0.039 55.356 55.300 0.028 0.000 1.005 182 M CB -0.009 32.617 32.600 0.044 0.000 1.444 182 M HN -0.039 nan 8.290 nan 0.000 0.496 183 D N 1.466 121.875 120.400 0.016 0.000 2.218 183 D HA -0.080 4.560 4.640 0.000 0.000 0.204 183 D C 2.101 178.406 176.300 0.008 0.000 0.976 183 D CA 1.303 55.311 54.000 0.012 0.000 0.853 183 D CB -0.215 40.591 40.800 0.009 0.000 0.939 183 D HN 0.475 nan 8.370 nan 0.000 0.481 184 G N 0.174 108.977 108.800 0.005 0.000 2.471 184 G HA2 -0.161 3.799 3.960 0.000 0.000 0.219 184 G HA3 -0.161 3.799 3.960 0.000 0.000 0.219 184 G C 0.826 175.729 174.900 0.005 0.000 1.125 184 G CA -0.125 44.977 45.100 0.002 0.000 0.775 184 G HN 0.214 nan 8.290 nan 0.000 0.548 185 M N 1.776 121.382 119.600 0.009 0.000 2.408 185 M HA 0.077 4.557 4.480 0.000 0.000 0.363 185 M C -2.074 174.231 176.300 0.008 0.000 1.636 185 M CA -0.885 54.421 55.300 0.011 0.000 1.029 185 M CB 0.533 33.142 32.600 0.016 0.000 2.068 185 M HN -0.084 nan 8.290 nan 0.000 0.466 186 P HA 0.062 nan 4.420 nan 0.000 0.271 186 P C -2.046 175.256 177.300 0.003 0.000 1.233 186 P CA -0.921 62.181 63.100 0.004 0.000 0.789 186 P CB 0.014 31.716 31.700 0.003 0.000 0.951 187 P HA -0.274 nan 4.420 nan 0.000 0.215 187 P C 1.239 178.538 177.300 -0.002 0.000 1.163 187 P CA 2.234 65.334 63.100 -0.001 0.000 0.894 187 P CB -0.473 31.226 31.700 -0.003 0.000 0.791 188 A N -0.851 121.968 122.820 -0.003 0.000 1.908 188 A HA -0.207 4.113 4.320 0.000 0.000 0.218 188 A C 2.156 179.740 177.584 -0.001 0.000 1.181 188 A CA 1.750 53.785 52.037 -0.005 0.000 0.627 188 A CB -1.677 17.320 19.000 -0.004 0.000 0.818 188 A HN 0.186 nan 8.150 nan 0.000 0.445 189 L N -0.420 120.806 121.223 0.004 0.000 2.109 189 L HA -0.058 4.282 4.340 0.000 0.000 0.207 189 L C 2.141 179.018 176.870 0.011 0.000 1.086 189 L CA 2.081 56.927 54.840 0.010 0.000 0.760 189 L CB -0.569 41.498 42.059 0.013 0.000 0.910 189 L HN 0.332 nan 8.230 nan 0.000 0.437 190 K N -0.510 119.895 120.400 0.008 0.000 2.026 190 K HA -0.108 4.212 4.320 0.000 0.000 0.208 190 K C 2.093 178.694 176.600 0.002 0.000 1.048 190 K CA 1.384 57.676 56.287 0.010 0.000 0.929 190 K CB -0.383 32.122 32.500 0.008 0.000 0.713 190 K HN 0.466 nan 8.250 nan 0.000 0.439 191 A N 1.517 124.334 122.820 -0.006 0.000 1.902 191 A HA -0.148 4.173 4.320 0.000 0.000 0.217 191 A C 2.364 179.934 177.584 -0.024 0.000 1.181 191 A CA 1.953 53.980 52.037 -0.017 0.000 0.623 191 A CB -0.731 18.257 19.000 -0.019 0.000 0.818 191 A HN 0.352 nan 8.150 nan 0.000 0.443 192 A N -0.232 122.578 122.820 -0.017 0.000 1.858 192 A HA -0.120 4.200 4.320 0.000 0.000 0.216 192 A C 2.511 180.084 177.584 -0.018 0.000 1.190 192 A CA 2.821 54.846 52.037 -0.021 0.000 0.617 192 A CB -1.557 17.441 19.000 -0.004 0.000 0.827 192 A HN 0.813 nan 8.150 nan 0.000 0.443 193 T N -2.418 112.140 114.554 0.006 0.000 2.788 193 T HA 0.006 4.356 4.350 0.000 0.000 0.268 193 T C 1.928 176.622 174.700 -0.010 0.000 1.044 193 T CA 1.730 63.842 62.100 0.020 0.000 1.139 193 T CB -1.096 67.798 68.868 0.044 0.000 0.867 193 T HN 0.483 nan 8.240 nan 0.000 0.454 194 G N 1.264 110.057 108.800 -0.012 0.000 2.491 194 G HA2 -0.181 3.779 3.960 0.000 0.000 0.218 194 G HA3 -0.181 3.779 3.960 0.000 0.000 0.218 194 G C 1.664 176.528 174.900 -0.059 0.000 1.180 194 G CA 1.132 46.219 45.100 -0.022 0.000 0.774 194 G HN 0.499 nan 8.290 nan 0.000 0.562 195 V N 1.292 121.160 119.914 -0.077 0.000 2.626 195 V HA -0.132 3.988 4.120 0.000 0.000 0.252 195 V C 2.425 178.418 176.094 -0.170 0.000 1.067 195 V CA 2.114 64.346 62.300 -0.113 0.000 1.081 195 V CB -0.271 31.486 31.823 -0.110 0.000 0.686 195 V HN 0.476 nan 8.190 nan 0.000 0.468 196 D N 0.761 121.053 120.400 -0.181 0.000 2.097 196 D HA -0.149 4.491 4.640 0.000 0.000 0.195 196 D C 2.155 178.110 176.300 -0.575 0.000 0.989 196 D CA 1.639 55.453 54.000 -0.310 0.000 0.827 196 D CB -0.121 40.597 40.800 -0.137 0.000 0.966 196 D HN 0.344 nan 8.370 nan 0.000 0.456 197 A N 0.661 123.282 122.820 -0.333 0.000 1.877 197 A HA -0.119 4.201 4.320 0.000 0.000 0.216 197 A C 2.451 179.956 177.584 -0.131 0.000 1.186 197 A CA 1.235 53.161 52.037 -0.186 0.000 0.620 197 A CB -1.030 17.975 19.000 0.007 0.000 0.822 197 A HN 0.435 nan 8.150 nan 0.000 0.443 198 L N -0.351 120.796 121.223 -0.126 0.000 2.042 198 L HA -0.180 4.160 4.340 0.000 0.000 0.210 198 L C 2.584 179.374 176.870 -0.134 0.000 1.076 198 L CA 2.336 57.112 54.840 -0.107 0.000 0.749 198 L CB -0.779 41.213 42.059 -0.111 0.000 0.893 198 L HN 0.440 nan 8.230 nan 0.000 0.432 199 T N -1.594 112.854 114.554 -0.176 0.000 2.684 199 T HA -0.244 4.106 4.350 0.000 0.000 0.267 199 T C 1.573 176.195 174.700 -0.130 0.000 1.036 199 T CA 1.685 63.696 62.100 -0.148 0.000 1.148 199 T CB -0.561 68.233 68.868 -0.124 0.000 0.863 199 T HN 0.558 nan 8.240 nan 0.000 0.436 200 H N 0.835 119.763 119.070 -0.237 0.000 2.319 200 H HA -0.066 4.491 4.556 0.000 0.000 0.297 200 H C 2.655 177.797 175.328 -0.309 0.000 1.097 200 H CA 0.884 56.634 56.048 -0.496 0.000 1.285 200 H CB -0.175 29.247 29.762 -0.566 0.000 1.368 200 H HN 0.392 nan 8.280 nan 0.000 0.495 201 A N 1.141 123.954 122.820 -0.011 0.000 1.865 201 A HA -0.166 4.154 4.320 0.000 0.000 0.217 201 A C 2.449 179.926 177.584 -0.178 0.000 1.191 201 A CA 1.614 53.633 52.037 -0.031 0.000 0.623 201 A CB -0.741 18.264 19.000 0.009 0.000 0.826 201 A HN 0.319 nan 8.150 nan 0.000 0.444 202 I N -0.555 119.934 120.570 -0.135 0.000 2.226 202 I HA -0.245 3.925 4.170 0.000 0.000 0.245 202 I C 2.491 178.550 176.117 -0.097 0.000 1.100 202 I CA 1.565 62.800 61.300 -0.107 0.000 1.374 202 I CB -0.523 37.390 38.000 -0.144 0.000 1.057 202 I HN 0.428 nan 8.210 nan 0.000 0.413 203 E N 0.709 120.823 120.200 -0.143 0.000 2.150 203 E HA -0.148 4.202 4.350 0.000 0.000 0.193 203 E C 2.234 178.741 176.600 -0.155 0.000 0.985 203 E CA 1.153 57.479 56.400 -0.124 0.000 0.814 203 E CB -0.193 29.417 29.700 -0.150 0.000 0.752 203 E HN 0.600 nan 8.360 nan 0.000 0.466 204 G N -0.070 108.520 108.800 -0.349 0.000 2.551 204 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 204 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 204 G C 1.255 175.917 174.900 -0.396 0.000 1.137 204 G CA -0.005 44.781 45.100 -0.523 0.000 0.798 204 G HN 0.218 nan 8.290 nan 0.000 0.536 205 Y N 1.708 121.740 120.300 -0.445 0.000 2.373 205 Y HA 0.108 4.658 4.550 0.000 0.000 0.293 205 Y C 2.146 178.059 175.900 0.021 0.000 1.129 205 Y CA 0.523 58.585 58.100 -0.064 0.000 1.226 205 Y CB 0.148 38.582 38.460 -0.043 0.000 1.000 205 Y HN 0.325 nan 8.280 nan 0.000 0.549 206 I N -3.166 117.417 120.570 0.021 0.000 4.081 206 I HA 0.265 4.435 4.170 0.000 0.000 0.333 206 I C 0.792 176.923 176.117 0.024 0.000 1.413 206 I CA -0.082 61.216 61.300 -0.003 0.000 1.110 206 I CB -0.264 37.788 38.000 0.086 0.000 1.082 206 I HN -0.102 nan 8.210 nan 0.000 0.402 207 T N 0.925 115.497 114.554 0.030 0.000 2.701 207 T HA 0.168 4.518 4.350 0.000 0.000 0.303 207 T C 1.370 176.108 174.700 0.063 0.000 1.030 207 T CA 0.121 62.248 62.100 0.046 0.000 1.010 207 T CB 0.852 69.758 68.868 0.063 0.000 1.007 207 T HN 0.348 nan 8.240 nan 0.000 0.532 208 R N 1.102 121.640 120.500 0.062 0.000 2.115 208 R HA 0.015 4.355 4.340 0.000 0.000 0.226 208 R C 2.416 178.770 176.300 0.089 0.000 1.100 208 R CA 1.073 57.211 56.100 0.063 0.000 0.980 208 R CB -0.619 29.708 30.300 0.045 0.000 0.875 208 R HN 0.772 nan 8.270 nan 0.000 0.445 209 G N 1.167 110.036 108.800 0.116 0.000 2.650 209 G HA2 0.027 3.987 3.960 0.000 0.000 0.214 209 G HA3 0.027 3.987 3.960 0.000 0.000 0.214 209 G C 0.566 175.632 174.900 0.277 0.000 1.136 209 G CA 0.314 45.507 45.100 0.155 0.000 0.789 209 G HN 0.360 nan 8.290 nan 0.000 0.536 210 A N 0.610 123.578 122.820 0.247 0.000 2.624 210 A HA 0.400 4.720 4.320 0.000 0.000 0.231 210 A C 0.377 178.185 177.584 0.374 0.000 1.034 210 A CA 0.803 53.004 52.037 0.273 0.000 0.754 210 A CB -0.157 18.934 19.000 0.151 0.000 0.953 210 A HN 0.903 nan 8.150 nan 0.000 0.509 211 W N -1.985 119.352 121.300 0.062 0.000 2.895 211 W HA 0.547 5.207 4.660 0.000 0.000 0.377 211 W C 0.538 177.086 176.519 0.047 0.000 1.191 211 W CA -0.461 56.907 57.345 0.039 0.000 1.179 211 W CB 0.431 29.904 29.460 0.023 0.000 1.469 211 W HN 1.158 nan 8.180 nan 0.000 0.577 212 A N 1.089 124.000 122.820 0.152 0.000 1.883 212 A HA -0.333 3.987 4.320 0.000 0.000 0.226 212 A C 1.902 179.216 177.584 -0.451 0.000 1.512 212 A CA 3.829 55.825 52.037 -0.069 0.000 0.738 212 A CB -1.278 17.804 19.000 0.137 0.000 0.848 212 A HN 0.859 nan 8.150 nan 0.000 0.477 213 L N -0.922 119.704 121.223 -0.996 0.000 2.012 213 L HA -0.136 4.204 4.340 0.000 0.000 0.210 213 L C 2.596 178.980 176.870 -0.811 0.000 1.073 213 L CA 2.975 57.265 54.840 -0.917 0.000 0.748 213 L CB -1.220 40.187 42.059 -1.086 0.000 0.891 213 L HN 0.505 nan 8.230 nan 0.000 0.431 214 T N -0.438 113.432 114.554 -1.139 0.000 2.652 214 T HA -0.182 4.168 4.350 0.000 0.000 0.267 214 T C 1.481 175.956 174.700 -0.376 0.000 1.039 214 T CA 1.654 63.339 62.100 -0.691 0.000 1.153 214 T CB -0.314 68.250 68.868 -0.506 0.000 0.863 214 T HN 0.433 nan 8.240 nan 0.000 0.428 215 D N 1.199 121.514 120.400 -0.141 0.000 2.116 215 D HA -0.085 4.555 4.640 0.000 0.000 0.193 215 D C 2.318 178.656 176.300 0.064 0.000 0.998 215 D CA 1.365 55.495 54.000 0.215 0.000 0.836 215 D CB -0.593 40.348 40.800 0.235 0.000 0.951 215 D HN 0.422 nan 8.370 nan 0.000 0.449 216 A N 0.811 123.575 122.820 -0.094 0.000 1.865 216 A HA -0.168 4.152 4.320 0.000 0.000 0.217 216 A C 2.461 179.952 177.584 -0.154 0.000 1.191 216 A CA 1.156 53.123 52.037 -0.115 0.000 0.623 216 A CB -0.931 17.983 19.000 -0.142 0.000 0.826 216 A HN 0.202 nan 8.150 nan 0.000 0.444 217 L N -1.550 119.535 121.223 -0.230 0.000 1.970 217 L HA -0.271 4.069 4.340 0.000 0.000 0.212 217 L C 2.621 179.393 176.870 -0.165 0.000 1.071 217 L CA 2.127 56.827 54.840 -0.234 0.000 0.751 217 L CB -0.921 40.930 42.059 -0.348 0.000 0.889 217 L HN 0.564 nan 8.230 nan 0.000 0.432 218 H N -1.153 117.856 119.070 -0.101 0.000 2.289 218 H HA -0.267 4.289 4.556 0.000 0.000 0.296 218 H C 2.134 177.310 175.328 -0.254 0.000 1.091 218 H CA 1.723 57.703 56.048 -0.114 0.000 1.274 218 H CB -0.047 29.694 29.762 -0.035 0.000 1.364 218 H HN 0.196 nan 8.280 nan 0.000 0.490 219 I N 1.148 121.539 120.570 -0.298 0.000 2.264 219 I HA -0.243 3.927 4.170 0.000 0.000 0.248 219 I C 2.187 178.177 176.117 -0.212 0.000 1.111 219 I CA 1.481 62.516 61.300 -0.442 0.000 1.382 219 I CB -0.209 37.490 38.000 -0.503 0.000 1.060 219 I HN 0.025 nan 8.210 nan 0.000 0.418 220 K N 1.061 121.375 120.400 -0.143 0.000 2.026 220 K HA -0.036 4.284 4.320 0.000 0.000 0.208 220 K C 2.080 178.639 176.600 -0.069 0.000 1.048 220 K CA 1.781 58.010 56.287 -0.097 0.000 0.929 220 K CB -0.788 31.660 32.500 -0.086 0.000 0.713 220 K HN 0.365 nan 8.250 nan 0.000 0.439 221 A N 0.927 123.720 122.820 -0.044 0.000 1.883 221 A HA -0.145 4.175 4.320 0.000 0.000 0.217 221 A C 2.287 179.857 177.584 -0.023 0.000 1.186 221 A CA 1.885 53.921 52.037 -0.002 0.000 0.624 221 A CB -0.789 18.246 19.000 0.058 0.000 0.822 221 A HN 0.354 nan 8.150 nan 0.000 0.444 222 I N -0.654 119.881 120.570 -0.059 0.000 2.091 222 I HA -0.334 3.836 4.170 0.000 0.000 0.239 222 I C 2.622 178.695 176.117 -0.072 0.000 1.061 222 I CA 2.059 63.309 61.300 -0.082 0.000 1.317 222 I CB -0.558 37.357 38.000 -0.142 0.000 1.031 222 I HN 0.568 nan 8.210 nan 0.000 0.401 223 E N 1.441 121.592 120.200 -0.082 0.000 2.065 223 E HA -0.270 4.080 4.350 0.000 0.000 0.201 223 E C 2.263 178.837 176.600 -0.044 0.000 1.016 223 E CA 2.019 58.380 56.400 -0.064 0.000 0.818 223 E CB -0.119 29.541 29.700 -0.067 0.000 0.749 223 E HN 0.475 nan 8.360 nan 0.000 0.453 224 I N 0.711 121.259 120.570 -0.036 0.000 2.113 224 I HA -0.306 3.864 4.170 0.000 0.000 0.238 224 I C 2.589 178.697 176.117 -0.014 0.000 1.070 224 I CA 1.112 62.400 61.300 -0.021 0.000 1.332 224 I CB -0.386 37.608 38.000 -0.010 0.000 1.044 224 I HN 0.200 nan 8.210 nan 0.000 0.402 225 I N 1.069 121.632 120.570 -0.012 0.000 2.118 225 I HA -0.343 3.827 4.170 0.000 0.000 0.241 225 I C 2.895 178.997 176.117 -0.025 0.000 1.070 225 I CA 1.574 62.866 61.300 -0.012 0.000 1.327 225 I CB -0.632 37.358 38.000 -0.016 0.000 1.034 225 I HN 0.236 nan 8.210 nan 0.000 0.405 226 A N 0.818 123.616 122.820 -0.037 0.000 1.917 226 A HA -0.178 4.142 4.320 0.000 0.000 0.219 226 A C 2.202 179.768 177.584 -0.030 0.000 1.182 226 A CA 2.094 54.106 52.037 -0.041 0.000 0.633 226 A CB -1.352 17.618 19.000 -0.050 0.000 0.819 226 A HN 0.515 nan 8.150 nan 0.000 0.448 227 G N -2.524 106.261 108.800 -0.026 0.000 3.262 227 G HA2 0.419 4.379 3.960 0.000 0.000 0.228 227 G HA3 0.419 4.379 3.960 0.000 0.000 0.228 227 G C 0.647 175.539 174.900 -0.014 0.000 1.197 227 G CA 0.983 46.071 45.100 -0.020 0.000 0.819 227 G HN 0.945 nan 8.290 nan 0.000 0.531 228 A N -0.720 122.093 122.820 -0.012 0.000 1.996 228 A HA 0.325 4.645 4.320 0.000 0.000 0.185 228 A C 1.721 179.303 177.584 -0.004 0.000 1.803 228 A CA 0.063 52.097 52.037 -0.005 0.000 1.335 228 A CB -0.288 18.712 19.000 0.001 0.000 1.486 228 A HN 0.185 nan 8.150 nan 0.000 0.408 229 L N 0.485 121.703 121.223 -0.008 0.000 2.051 229 L HA -0.278 4.062 4.340 0.000 0.000 0.214 229 L C 2.690 179.554 176.870 -0.010 0.000 1.076 229 L CA 2.044 56.878 54.840 -0.009 0.000 0.758 229 L CB -0.308 41.739 42.059 -0.020 0.000 0.890 229 L HN 0.461 nan 8.230 nan 0.000 0.433 230 R N -0.829 119.663 120.500 -0.012 0.000 2.082 230 R HA -0.166 4.174 4.340 0.000 0.000 0.234 230 R C 2.207 178.503 176.300 -0.007 0.000 1.136 230 R CA 1.478 57.572 56.100 -0.011 0.000 0.935 230 R CB -0.923 29.369 30.300 -0.012 0.000 0.842 230 R HN 0.503 nan 8.270 nan 0.000 0.430 231 G N -0.176 108.621 108.800 -0.005 0.000 2.432 231 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 231 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 231 G C 1.434 176.334 174.900 0.000 0.000 1.135 231 G CA 0.931 46.030 45.100 -0.002 0.000 0.767 231 G HN 0.350 nan 8.290 nan 0.000 0.550 232 S N -0.316 115.386 115.700 0.002 0.000 2.355 232 S HA -0.088 4.382 4.470 0.000 0.000 0.222 232 S C 2.466 177.068 174.600 0.004 0.000 1.031 232 S CA 1.403 59.607 58.200 0.006 0.000 0.993 232 S CB -0.330 62.876 63.200 0.010 0.000 0.859 232 S HN 0.097 nan 8.310 nan 0.000 0.453 233 V N 2.059 121.973 119.914 0.000 0.000 2.568 233 V HA -0.100 4.020 4.120 0.000 0.000 0.253 233 V C 2.630 178.723 176.094 -0.002 0.000 1.072 233 V CA 1.653 63.952 62.300 -0.002 0.000 1.084 233 V CB -1.103 30.716 31.823 -0.007 0.000 0.676 233 V HN 0.618 nan 8.190 nan 0.000 0.469 234 A N -1.145 121.674 122.820 -0.002 0.000 2.169 234 A HA 0.389 4.709 4.320 0.000 0.000 0.212 234 A C 2.019 179.603 177.584 -0.000 0.000 1.153 234 A CA 1.309 53.345 52.037 -0.002 0.000 0.756 234 A CB -0.108 18.890 19.000 -0.003 0.000 0.813 234 A HN 1.009 nan 8.150 nan 0.000 0.471 235 G N -0.499 108.302 108.800 0.002 0.000 2.284 235 G HA2 -0.208 3.752 3.960 0.000 0.000 0.201 235 G HA3 -0.208 3.752 3.960 0.000 0.000 0.201 235 G C 0.017 174.920 174.900 0.005 0.000 0.998 235 G CA 0.180 45.282 45.100 0.003 0.000 0.651 235 G HN 0.588 nan 8.290 nan 0.000 0.489 236 D N 1.545 121.948 120.400 0.004 0.000 2.479 236 D HA 0.189 4.829 4.640 0.000 0.000 0.257 236 D C 1.655 177.960 176.300 0.008 0.000 1.230 236 D CA 0.359 54.362 54.000 0.005 0.000 0.912 236 D CB 0.471 41.273 40.800 0.004 0.000 1.130 236 D HN 0.437 nan 8.370 nan 0.000 0.515 237 K N 2.873 123.279 120.400 0.009 0.000 2.097 237 K HA -0.156 4.164 4.320 0.000 0.000 0.206 237 K C 1.145 177.754 176.600 0.016 0.000 1.049 237 K CA 1.164 57.459 56.287 0.013 0.000 0.933 237 K CB 0.049 32.557 32.500 0.012 0.000 0.717 237 K HN 0.454 nan 8.250 nan 0.000 0.442 238 D N 0.749 121.157 120.400 0.013 0.000 2.117 238 D HA -0.119 4.521 4.640 0.000 0.000 0.197 238 D C 1.752 178.061 176.300 0.015 0.000 0.987 238 D CA 1.291 55.299 54.000 0.014 0.000 0.829 238 D CB 0.009 40.815 40.800 0.010 0.000 0.961 238 D HN 0.219 nan 8.370 nan 0.000 0.460 239 A N -0.026 122.801 122.820 0.012 0.000 2.067 239 A HA 0.044 4.364 4.320 0.000 0.000 0.219 239 A C 2.252 179.847 177.584 0.018 0.000 1.158 239 A CA 1.708 53.752 52.037 0.011 0.000 0.661 239 A CB -0.889 18.115 19.000 0.007 0.000 0.801 239 A HN 0.320 nan 8.150 nan 0.000 0.452 240 G N -0.314 108.499 108.800 0.022 0.000 2.402 240 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 240 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 240 G C 1.430 176.354 174.900 0.041 0.000 1.162 240 G CA 1.018 46.135 45.100 0.029 0.000 0.777 240 G HN 0.658 nan 8.290 nan 0.000 0.539 241 E N 0.518 120.742 120.200 0.040 0.000 2.110 241 E HA -0.145 4.205 4.350 0.000 0.000 0.193 241 E C 2.257 178.889 176.600 0.053 0.000 0.988 241 E CA 1.291 57.722 56.400 0.052 0.000 0.804 241 E CB -0.120 29.608 29.700 0.045 0.000 0.745 241 E HN 0.618 nan 8.360 nan 0.000 0.458 242 E N -0.141 120.080 120.200 0.036 0.000 2.051 242 E HA -0.201 4.149 4.350 0.000 0.000 0.192 242 E C 2.185 178.812 176.600 0.044 0.000 0.991 242 E CA 1.111 57.529 56.400 0.029 0.000 0.799 242 E CB -0.112 29.596 29.700 0.014 0.000 0.748 242 E HN 0.335 nan 8.360 nan 0.000 0.449 243 M N 0.627 120.254 119.600 0.045 0.000 2.082 243 M HA -0.175 4.305 4.480 0.000 0.000 0.258 243 M C 2.524 178.877 176.300 0.089 0.000 1.069 243 M CA 1.492 56.825 55.300 0.055 0.000 1.102 243 M CB -1.219 31.408 32.600 0.045 0.000 1.336 243 M HN 0.131 nan 8.290 nan 0.000 0.404 244 A N -0.024 122.854 122.820 0.098 0.000 1.917 244 A HA -0.212 4.108 4.320 0.000 0.000 0.219 244 A C 2.223 179.922 177.584 0.192 0.000 1.182 244 A CA 1.817 53.937 52.037 0.137 0.000 0.633 244 A CB -0.928 18.146 19.000 0.124 0.000 0.819 244 A HN 0.453 nan 8.150 nan 0.000 0.448 245 L N -0.330 120.988 121.223 0.158 0.000 2.023 245 L HA 0.113 4.453 4.340 0.000 0.000 0.205 245 L C 2.473 179.449 176.870 0.177 0.000 1.073 245 L CA 2.346 57.282 54.840 0.161 0.000 0.745 245 L CB -1.269 40.813 42.059 0.039 0.000 0.900 245 L HN 0.283 nan 8.230 nan 0.000 0.435 246 G N -0.668 108.200 108.800 0.113 0.000 2.469 246 G HA2 -0.377 3.583 3.960 0.000 0.000 0.219 246 G HA3 -0.377 3.583 3.960 0.000 0.000 0.219 246 G C 1.346 176.332 174.900 0.144 0.000 1.150 246 G CA 1.072 46.231 45.100 0.098 0.000 0.763 246 G HN 0.661 nan 8.290 nan 0.000 0.561 247 Q N -0.796 119.107 119.800 0.173 0.000 2.167 247 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 247 Q C 2.199 178.357 176.000 0.264 0.000 0.970 247 Q CA 1.546 57.474 55.803 0.209 0.000 0.855 247 Q CB -0.762 28.092 28.738 0.193 0.000 0.911 247 Q HN 0.543 nan 8.270 nan 0.000 0.438 248 Y N 0.927 121.329 120.300 0.171 0.000 2.220 248 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 248 Y C 1.904 177.886 175.900 0.137 0.000 1.129 248 Y CA 1.423 59.631 58.100 0.181 0.000 1.161 248 Y CB -0.046 38.573 38.460 0.265 0.000 0.997 248 Y HN 0.023 nan 8.280 nan 0.000 0.522 249 V N 0.718 120.773 119.914 0.235 0.000 2.295 249 V HA -0.350 3.770 4.120 0.000 0.000 0.246 249 V C 2.731 178.840 176.094 0.024 0.000 1.049 249 V CA 1.881 64.235 62.300 0.089 0.000 1.024 249 V CB -1.739 30.127 31.823 0.070 0.000 0.648 249 V HN 0.558 nan 8.190 nan 0.000 0.447 250 A N 0.708 123.609 122.820 0.136 0.000 1.958 250 A HA -0.196 4.125 4.320 0.000 0.000 0.221 250 A C 2.402 180.196 177.584 0.349 0.000 1.178 250 A CA 2.249 54.458 52.037 0.287 0.000 0.642 250 A CB -1.284 17.909 19.000 0.321 0.000 0.816 250 A HN 0.572 nan 8.150 nan 0.000 0.453 251 G N -0.993 107.892 108.800 0.143 0.000 2.408 251 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 251 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 251 G C 1.579 176.212 174.900 -0.445 0.000 1.150 251 G CA 1.014 45.980 45.100 -0.224 0.000 0.776 251 G HN 0.493 nan 8.290 nan 0.000 0.542 252 M N 0.785 120.170 119.600 -0.358 0.000 2.267 252 M HA 0.003 4.484 4.480 0.000 0.000 0.263 252 M C 2.545 178.677 176.300 -0.281 0.000 1.063 252 M CA 1.363 56.470 55.300 -0.320 0.000 1.090 252 M CB -0.152 32.303 32.600 -0.242 0.000 1.392 252 M HN 0.309 nan 8.290 nan 0.000 0.422 253 G N 0.275 108.912 108.800 -0.271 0.000 2.615 253 G HA2 -0.109 3.851 3.960 0.000 0.000 0.213 253 G HA3 -0.109 3.851 3.960 0.000 0.000 0.213 253 G C 1.089 176.007 174.900 0.030 0.000 1.215 253 G CA 0.260 45.152 45.100 -0.347 0.000 0.843 253 G HN 0.512 nan 8.290 nan 0.000 0.571 254 F N 2.172 122.335 119.950 0.356 0.000 2.236 254 F HA -0.069 4.458 4.527 0.000 0.000 0.302 254 F C 2.527 178.342 175.800 0.024 0.000 1.073 254 F CA 1.548 59.659 58.000 0.186 0.000 1.336 254 F CB -0.729 38.286 39.000 0.025 0.000 1.040 254 F HN 0.198 nan 8.300 nan 0.000 0.507 255 S N 0.804 116.010 115.700 -0.824 0.000 2.370 255 S HA -0.232 4.238 4.470 0.000 0.000 0.226 255 S C 1.539 176.014 174.600 -0.209 0.000 1.033 255 S CA 1.707 59.533 58.200 -0.622 0.000 1.011 255 S CB -0.869 61.952 63.200 -0.631 0.000 0.852 255 S HN 0.702 nan 8.310 nan 0.000 0.457 256 N N 0.175 118.802 118.700 -0.121 0.000 2.276 256 N HA 0.183 4.923 4.740 0.000 0.000 0.212 256 N C 0.315 175.888 175.510 0.106 0.000 1.127 256 N CA 0.291 53.342 53.050 0.001 0.000 0.834 256 N CB 1.205 39.712 38.487 0.032 0.000 1.014 256 N HN 0.313 nan 8.380 nan 0.000 0.491 257 V N -0.927 119.059 119.914 0.120 0.000 3.487 257 V HA 0.234 4.354 4.120 0.000 0.000 0.263 257 V C 0.299 176.489 176.094 0.161 0.000 1.722 257 V CA 0.621 63.032 62.300 0.185 0.000 1.066 257 V CB 0.435 32.424 31.823 0.277 0.000 0.905 257 V HN 0.382 nan 8.190 nan 0.000 0.387 258 G N 0.188 109.083 108.800 0.159 0.000 2.655 258 G HA2 -0.081 3.879 3.960 0.000 0.000 0.680 258 G HA3 -0.081 3.879 3.960 0.000 0.000 0.680 258 G C -0.747 174.227 174.900 0.123 0.000 1.302 258 G CA -0.049 45.134 45.100 0.139 0.000 0.872 258 G HN 0.462 nan 8.290 nan 0.000 0.540 259 L N -0.437 120.812 121.223 0.044 0.000 2.879 259 L HA 0.934 5.274 4.340 0.000 0.000 0.223 259 L C 1.382 178.238 176.870 -0.024 0.000 1.917 259 L CA -0.170 54.636 54.840 -0.057 0.000 2.640 259 L CB 0.635 42.559 42.059 -0.226 0.000 2.523 259 L HN 1.533 nan 8.230 nan 0.000 0.644 260 G N -1.215 107.568 108.800 -0.029 0.000 2.650 260 G HA2 0.299 4.259 3.960 0.000 0.000 0.310 260 G HA3 0.299 4.259 3.960 0.000 0.000 0.310 260 G C -0.167 174.740 174.900 0.012 0.000 1.270 260 G CA -0.580 44.522 45.100 0.003 0.000 0.810 260 G HN 0.285 nan 8.290 nan 0.000 0.493 261 L N 0.310 121.533 121.223 0.001 0.000 2.079 261 L HA -0.107 4.234 4.340 0.000 0.000 0.210 261 L C 3.102 179.938 176.870 -0.058 0.000 1.081 261 L CA 1.193 56.012 54.840 -0.035 0.000 0.752 261 L CB -0.373 41.642 42.059 -0.074 0.000 0.896 261 L HN 0.362 nan 8.230 nan 0.000 0.433 262 V N -0.615 119.275 119.914 -0.040 0.000 2.277 262 V HA -0.397 3.723 4.120 0.000 0.000 0.253 262 V C 2.277 178.322 176.094 -0.080 0.000 1.067 262 V CA 2.272 64.535 62.300 -0.061 0.000 1.047 262 V CB -0.874 30.932 31.823 -0.027 0.000 0.649 262 V HN 0.499 nan 8.190 nan 0.000 0.447 263 H N 0.107 119.070 119.070 -0.179 0.000 2.403 263 H HA 0.082 4.638 4.556 0.000 0.000 0.298 263 H C 2.292 177.413 175.328 -0.344 0.000 1.059 263 H CA 1.358 57.242 56.048 -0.274 0.000 1.363 263 H CB -0.733 28.916 29.762 -0.187 0.000 1.410 263 H HN 0.424 nan 8.280 nan 0.000 0.528 264 G N -0.320 108.453 108.800 -0.045 0.000 2.422 264 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 264 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 264 G C 1.524 176.425 174.900 0.001 0.000 1.146 264 G CA 0.634 45.738 45.100 0.007 0.000 0.769 264 G HN 0.325 nan 8.290 nan 0.000 0.547 265 M N 0.458 120.014 119.600 -0.073 0.000 2.556 265 M HA 0.274 4.755 4.480 0.000 0.000 0.245 265 M C 2.523 178.846 176.300 0.039 0.000 1.128 265 M CA 0.497 55.750 55.300 -0.078 0.000 1.069 265 M CB 0.419 32.785 32.600 -0.391 0.000 1.469 265 M HN 0.338 nan 8.290 nan 0.000 0.494 266 A N -1.069 121.708 122.820 -0.072 0.000 1.973 266 A HA -0.010 4.310 4.320 0.000 0.000 0.210 266 A C 1.513 179.138 177.584 0.069 0.000 1.200 266 A CA 0.683 52.675 52.037 -0.074 0.000 0.707 266 A CB -0.660 18.143 19.000 -0.329 0.000 0.862 266 A HN 0.443 nan 8.150 nan 0.000 0.461 267 H N 0.428 119.558 119.070 0.100 0.000 2.319 267 H HA -0.108 4.448 4.556 0.000 0.000 0.297 267 H C -0.584 174.830 175.328 0.143 0.000 1.097 267 H CA 1.770 57.900 56.048 0.136 0.000 1.285 267 H CB -0.887 28.956 29.762 0.136 0.000 1.368 267 H HN 0.369 nan 8.280 nan 0.000 0.495 268 P HA -0.159 nan 4.420 nan 0.000 0.216 268 P C 1.284 178.661 177.300 0.127 0.000 1.150 268 P CA 0.909 64.108 63.100 0.164 0.000 0.837 268 P CB 0.072 31.784 31.700 0.020 0.000 0.786 269 L N -0.781 120.524 121.223 0.136 0.000 2.131 269 L HA -0.024 4.316 4.340 0.000 0.000 0.210 269 L C 2.273 179.299 176.870 0.259 0.000 1.092 269 L CA 1.902 56.863 54.840 0.202 0.000 0.759 269 L CB -1.660 40.524 42.059 0.209 0.000 0.903 269 L HN -0.024 nan 8.230 nan 0.000 0.435 270 G N -1.527 107.412 108.800 0.230 0.000 2.454 270 G HA2 -0.194 3.766 3.960 0.000 0.000 0.214 270 G HA3 -0.194 3.766 3.960 0.000 0.000 0.214 270 G C 1.650 176.663 174.900 0.189 0.000 1.217 270 G CA 0.663 45.891 45.100 0.213 0.000 0.799 270 G HN 0.484 nan 8.290 nan 0.000 0.538 271 A N -0.075 122.866 122.820 0.202 0.000 1.986 271 A HA 0.046 4.366 4.320 0.000 0.000 0.220 271 A C 2.159 179.802 177.584 0.099 0.000 1.171 271 A CA 1.531 53.664 52.037 0.161 0.000 0.640 271 A CB -0.488 18.634 19.000 0.205 0.000 0.811 271 A HN 0.306 nan 8.150 nan 0.000 0.451 272 F N -2.698 117.154 119.950 -0.164 0.000 2.270 272 F HA 0.095 4.622 4.527 0.000 0.000 0.295 272 F C 1.093 176.538 175.800 -0.591 0.000 1.087 272 F CA 0.973 58.687 58.000 -0.477 0.000 1.365 272 F CB 0.008 38.528 39.000 -0.800 0.000 1.056 272 F HN 0.304 nan 8.300 nan 0.000 0.506 273 Y N -1.554 118.873 120.300 0.211 0.000 2.779 273 Y HA 0.277 4.827 4.550 0.000 0.000 0.251 273 Y C 0.512 176.466 175.900 0.089 0.000 1.145 273 Y CA -0.972 57.202 58.100 0.124 0.000 1.201 273 Y CB -0.700 37.828 38.460 0.113 0.000 1.281 273 Y HN -0.102 nan 8.280 nan 0.000 0.563 274 N N 0.382 119.199 118.700 0.195 0.000 2.681 274 N HA -0.165 4.575 4.740 0.000 0.000 0.250 274 N C -0.509 175.089 175.510 0.146 0.000 1.133 274 N CA 1.497 54.632 53.050 0.143 0.000 0.732 274 N CB -1.200 37.350 38.487 0.106 0.000 1.107 274 N HN 0.272 nan 8.380 nan 0.000 0.559 275 T N 2.559 117.225 114.554 0.187 0.000 2.829 275 T HA 0.145 4.495 4.350 0.000 0.000 0.293 275 T C -1.999 172.769 174.700 0.112 0.000 0.970 275 T CA -0.576 61.607 62.100 0.138 0.000 1.168 275 T CB 0.941 69.900 68.868 0.150 0.000 0.911 275 T HN 0.081 nan 8.240 nan 0.000 0.535 276 P HA 0.000 nan 4.420 nan 0.000 0.261 276 P C 0.664 178.015 177.300 0.085 0.000 1.203 276 P CA 0.079 63.229 63.100 0.085 0.000 0.767 276 P CB 0.425 32.158 31.700 0.054 0.000 0.785 277 H N 4.619 123.697 119.070 0.014 0.000 2.337 277 H HA -0.265 4.291 4.556 0.000 0.000 0.288 277 H C 2.146 177.429 175.328 -0.075 0.000 1.117 277 H CA 2.940 58.971 56.048 -0.028 0.000 1.205 277 H CB -0.713 29.048 29.762 -0.001 0.000 1.353 277 H HN 0.545 nan 8.280 nan 0.000 0.480 278 G N -0.432 108.386 108.800 0.029 0.000 2.529 278 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 278 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 278 G C 1.893 176.721 174.900 -0.119 0.000 1.177 278 G CA 1.811 46.875 45.100 -0.060 0.000 0.773 278 G HN 0.418 nan 8.290 nan 0.000 0.573 279 V N 1.597 121.470 119.914 -0.069 0.000 2.343 279 V HA -0.097 4.023 4.120 0.000 0.000 0.247 279 V C 3.300 179.340 176.094 -0.089 0.000 1.051 279 V CA 1.969 64.229 62.300 -0.066 0.000 1.036 279 V CB -1.060 30.744 31.823 -0.032 0.000 0.654 279 V HN 0.536 nan 8.190 nan 0.000 0.451 280 A N 0.811 123.570 122.820 -0.101 0.000 1.842 280 A HA -0.331 3.989 4.320 0.000 0.000 0.217 280 A C 2.055 179.538 177.584 -0.168 0.000 1.206 280 A CA 2.578 54.553 52.037 -0.103 0.000 0.630 280 A CB -1.153 17.788 19.000 -0.099 0.000 0.839 280 A HN 0.661 nan 8.150 nan 0.000 0.447 281 N N 0.050 118.558 118.700 -0.319 0.000 2.060 281 N HA -0.225 4.516 4.740 0.000 0.000 0.195 281 N C 1.994 177.384 175.510 -0.201 0.000 1.028 281 N CA 1.378 54.241 53.050 -0.312 0.000 0.861 281 N CB -0.345 37.877 38.487 -0.442 0.000 1.029 281 N HN 0.548 nan 8.380 nan 0.000 0.428 282 A N 1.442 124.152 122.820 -0.184 0.000 1.884 282 A HA -0.221 4.099 4.320 0.000 0.000 0.219 282 A C 2.173 179.684 177.584 -0.122 0.000 1.197 282 A CA 1.516 53.466 52.037 -0.145 0.000 0.637 282 A CB -0.905 18.027 19.000 -0.114 0.000 0.827 282 A HN 0.259 nan 8.150 nan 0.000 0.450 283 I N -0.660 119.864 120.570 -0.076 0.000 2.179 283 I HA -0.213 3.957 4.170 0.000 0.000 0.242 283 I C 2.331 178.476 176.117 0.046 0.000 1.088 283 I CA 0.756 62.052 61.300 -0.006 0.000 1.357 283 I CB -0.369 37.644 38.000 0.023 0.000 1.051 283 I HN 0.241 nan 8.210 nan 0.000 0.409 284 L N -0.167 121.064 121.223 0.015 0.000 1.961 284 L HA -0.195 4.145 4.340 0.000 0.000 0.209 284 L C 2.478 179.318 176.870 -0.051 0.000 1.075 284 L CA 1.475 56.342 54.840 0.044 0.000 0.749 284 L CB -1.763 40.261 42.059 -0.057 0.000 0.890 284 L HN 0.235 nan 8.230 nan 0.000 0.433 285 L N 0.052 121.197 121.223 -0.129 0.000 2.402 285 L HA -0.326 4.014 4.340 0.000 0.000 0.240 285 L C -0.579 176.138 176.870 -0.256 0.000 1.135 285 L CA 3.017 57.748 54.840 -0.182 0.000 0.830 285 L CB -2.284 39.645 42.059 -0.216 0.000 0.988 285 L HN 0.174 nan 8.230 nan 0.000 0.428 286 P HA -0.163 nan 4.420 nan 0.000 0.215 286 P C 1.293 178.346 177.300 -0.413 0.000 1.157 286 P CA 2.309 64.950 63.100 -0.765 0.000 0.874 286 P CB -0.259 30.296 31.700 -1.909 0.000 0.790 287 H N -1.332 117.668 119.070 -0.116 0.000 2.293 287 H HA -0.090 4.466 4.556 0.000 0.000 0.300 287 H C 1.848 177.210 175.328 0.058 0.000 1.082 287 H CA 1.198 57.281 56.048 0.057 0.000 1.308 287 H CB -0.990 28.819 29.762 0.077 0.000 1.375 287 H HN -0.126 nan 8.280 nan 0.000 0.495 288 V N 0.767 120.752 119.914 0.119 0.000 2.490 288 V HA -0.300 3.820 4.120 0.000 0.000 0.250 288 V C 2.306 178.502 176.094 0.169 0.000 1.061 288 V CA 1.740 64.103 62.300 0.105 0.000 1.064 288 V CB -0.543 31.287 31.823 0.011 0.000 0.670 288 V HN 0.439 nan 8.190 nan 0.000 0.461 289 M N -1.006 118.653 119.600 0.098 0.000 2.080 289 M HA -0.165 4.315 4.480 0.000 0.000 0.260 289 M C 2.561 179.045 176.300 0.307 0.000 1.068 289 M CA 1.787 57.198 55.300 0.185 0.000 1.109 289 M CB -0.446 32.154 32.600 -0.000 0.000 1.342 289 M HN 0.210 nan 8.290 nan 0.000 0.405 290 R N -0.515 120.125 120.500 0.233 0.000 2.080 290 R HA -0.202 4.138 4.340 0.000 0.000 0.236 290 R C 2.112 178.543 176.300 0.219 0.000 1.137 290 R CA 1.844 58.080 56.100 0.228 0.000 0.943 290 R CB -1.178 29.262 30.300 0.233 0.000 0.846 290 R HN 0.426 nan 8.270 nan 0.000 0.431 291 Y N 1.953 122.325 120.300 0.121 0.000 2.365 291 Y HA -0.214 4.336 4.550 0.000 0.000 0.287 291 Y C 1.542 177.504 175.900 0.104 0.000 1.162 291 Y CA 1.506 59.661 58.100 0.093 0.000 1.260 291 Y CB -0.117 38.370 38.460 0.046 0.000 0.976 291 Y HN 0.088 nan 8.280 nan 0.000 0.548 292 N N -0.691 118.090 118.700 0.134 0.000 2.322 292 N HA 0.105 4.845 4.740 0.000 0.000 0.181 292 N C 1.960 177.514 175.510 0.073 0.000 1.088 292 N CA 0.778 53.884 53.050 0.094 0.000 0.885 292 N CB -0.248 38.341 38.487 0.169 0.000 1.013 292 N HN 0.377 nan 8.380 nan 0.000 0.472 293 A N 2.100 124.893 122.820 -0.045 0.000 1.916 293 A HA -0.278 4.042 4.320 0.000 0.000 0.224 293 A C 1.665 179.029 177.584 -0.367 0.000 1.366 293 A CA 2.366 54.152 52.037 -0.418 0.000 0.692 293 A CB -0.832 18.058 19.000 -0.183 0.000 0.841 293 A HN 0.178 nan 8.150 nan 0.000 0.480 294 D N -1.095 119.187 120.400 -0.197 0.000 2.221 294 D HA -0.090 4.550 4.640 0.000 0.000 0.204 294 D C 0.588 176.597 176.300 -0.485 0.000 0.982 294 D CA 0.961 54.735 54.000 -0.377 0.000 0.857 294 D CB -0.349 40.126 40.800 -0.543 0.000 0.934 294 D HN 0.534 nan 8.370 nan 0.000 0.475 295 F N -0.038 119.793 119.950 -0.199 0.000 2.916 295 F HA 0.231 4.758 4.527 0.000 0.000 0.294 295 F C 1.171 176.886 175.800 -0.142 0.000 1.189 295 F CA -0.236 57.676 58.000 -0.147 0.000 1.369 295 F CB -0.217 38.711 39.000 -0.121 0.000 0.961 295 F HN -0.186 nan 8.300 nan 0.000 0.508 296 T N -3.188 111.317 114.554 -0.082 0.000 3.460 296 T HA 0.487 4.837 4.350 0.000 0.000 0.304 296 T C 1.171 175.802 174.700 -0.115 0.000 0.991 296 T CA 0.011 62.057 62.100 -0.091 0.000 0.975 296 T CB -0.332 68.463 68.868 -0.122 0.000 1.196 296 T HN 0.463 nan 8.240 nan 0.000 0.490 297 G N 2.733 111.463 108.800 -0.116 0.000 2.660 297 G HA2 -0.353 3.607 3.960 0.000 0.000 0.338 297 G HA3 -0.353 3.607 3.960 0.000 0.000 0.338 297 G C 0.774 175.629 174.900 -0.076 0.000 1.336 297 G CA 0.775 45.818 45.100 -0.095 0.000 0.990 297 G HN 0.452 nan 8.290 nan 0.000 0.537 298 E N 0.939 121.116 120.200 -0.038 0.000 2.482 298 E HA -0.001 4.349 4.350 0.000 0.000 0.196 298 E C 2.527 179.165 176.600 0.063 0.000 1.047 298 E CA 0.607 57.011 56.400 0.006 0.000 0.869 298 E CB -0.130 29.580 29.700 0.016 0.000 0.836 298 E HN 0.448 nan 8.360 nan 0.000 0.520 299 K N 0.533 120.952 120.400 0.033 0.000 2.030 299 K HA -0.218 4.102 4.320 0.000 0.000 0.222 299 K C 1.981 178.800 176.600 0.366 0.000 1.056 299 K CA 1.461 57.811 56.287 0.105 0.000 0.957 299 K CB -0.953 31.521 32.500 -0.044 0.000 0.727 299 K HN 0.257 nan 8.250 nan 0.000 0.452 300 Y N 0.969 121.309 120.300 0.067 0.000 2.298 300 Y HA -0.177 4.373 4.550 0.000 0.000 0.287 300 Y C 2.596 178.536 175.900 0.066 0.000 1.164 300 Y CA 1.106 59.249 58.100 0.072 0.000 1.229 300 Y CB -0.678 37.803 38.460 0.036 0.000 0.977 300 Y HN 0.194 nan 8.280 nan 0.000 0.538 301 R N 0.538 121.171 120.500 0.222 0.000 2.073 301 R HA -0.157 4.183 4.340 0.000 0.000 0.234 301 R C 1.771 178.140 176.300 0.116 0.000 1.134 301 R CA 1.999 58.179 56.100 0.132 0.000 0.952 301 R CB -0.173 30.183 30.300 0.093 0.000 0.850 301 R HN 0.300 nan 8.270 nan 0.000 0.433 302 D N 0.389 120.881 120.400 0.153 0.000 2.117 302 D HA -0.179 4.461 4.640 0.000 0.000 0.197 302 D C 2.043 178.383 176.300 0.068 0.000 0.987 302 D CA 1.369 55.444 54.000 0.124 0.000 0.829 302 D CB -0.222 40.707 40.800 0.216 0.000 0.961 302 D HN 0.361 nan 8.370 nan 0.000 0.460 303 I N 1.693 122.323 120.570 0.100 0.000 2.127 303 I HA -0.288 3.882 4.170 0.000 0.000 0.241 303 I C 2.699 178.799 176.117 -0.028 0.000 1.075 303 I CA 1.228 62.523 61.300 -0.008 0.000 1.334 303 I CB -0.366 37.599 38.000 -0.058 0.000 1.040 303 I HN -0.066 nan 8.210 nan 0.000 0.405 304 A N 0.811 123.636 122.820 0.008 0.000 1.908 304 A HA -0.265 4.055 4.320 0.000 0.000 0.218 304 A C 2.417 180.002 177.584 0.002 0.000 1.181 304 A CA 2.003 54.043 52.037 0.005 0.000 0.627 304 A CB -0.714 18.309 19.000 0.038 0.000 0.818 304 A HN 0.402 nan 8.150 nan 0.000 0.445 305 R N 0.174 120.681 120.500 0.013 0.000 2.096 305 R HA -0.142 4.198 4.340 0.000 0.000 0.229 305 R C 1.924 178.216 176.300 -0.012 0.000 1.134 305 R CA 2.622 58.725 56.100 0.005 0.000 0.917 305 R CB -0.819 29.489 30.300 0.014 0.000 0.832 305 R HN 0.552 nan 8.270 nan 0.000 0.430 306 V N -0.859 119.040 119.914 -0.025 0.000 3.284 306 V HA -0.075 4.045 4.120 0.000 0.000 0.273 306 V C 1.417 177.485 176.094 -0.044 0.000 1.178 306 V CA 1.514 63.789 62.300 -0.042 0.000 1.177 306 V CB -0.583 31.199 31.823 -0.068 0.000 0.793 306 V HN 0.367 nan 8.190 nan 0.000 0.536 307 M N 0.320 119.898 119.600 -0.037 0.000 2.484 307 M HA 0.469 4.949 4.480 0.000 0.000 0.307 307 M C 1.490 177.776 176.300 -0.025 0.000 1.149 307 M CA 0.624 55.901 55.300 -0.038 0.000 0.972 307 M CB 0.954 33.525 32.600 -0.049 0.000 1.400 307 M HN 0.585 nan 8.290 nan 0.000 0.508 308 G N 0.495 109.283 108.800 -0.019 0.000 2.241 308 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 308 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 308 G C 0.145 175.042 174.900 -0.005 0.000 0.998 308 G CA -0.215 44.878 45.100 -0.012 0.000 0.621 308 G HN 0.295 nan 8.290 nan 0.000 0.519 309 V N 2.002 121.914 119.914 -0.003 0.000 2.485 309 V HA 0.196 4.316 4.120 0.000 0.000 0.287 309 V C 1.042 177.141 176.094 0.007 0.000 1.022 309 V CA 0.555 62.858 62.300 0.005 0.000 1.067 309 V CB 1.133 32.962 31.823 0.010 0.000 0.967 309 V HN 0.337 nan 8.190 nan 0.000 0.479 310 K N 4.268 124.673 120.400 0.008 0.000 2.121 310 K HA 0.152 4.472 4.320 0.000 0.000 0.235 310 K C 0.744 177.352 176.600 0.013 0.000 1.200 310 K CA -0.237 56.055 56.287 0.009 0.000 1.115 310 K CB 0.412 32.916 32.500 0.007 0.000 1.474 310 K HN 0.585 nan 8.250 nan 0.000 0.295 311 V N 1.089 121.014 119.914 0.017 0.000 3.383 311 V HA -0.136 3.984 4.120 0.000 0.000 0.272 311 V C 1.080 177.185 176.094 0.019 0.000 1.181 311 V CA 0.829 63.143 62.300 0.023 0.000 1.171 311 V CB -1.288 30.554 31.823 0.031 0.000 0.800 311 V HN 0.646 nan 8.190 nan 0.000 0.515 312 E N 1.212 121.421 120.200 0.014 0.000 2.465 312 E HA 0.208 4.558 4.350 0.000 0.000 0.260 312 E C 1.388 177.994 176.600 0.011 0.000 0.980 312 E CA 0.662 57.069 56.400 0.012 0.000 0.927 312 E CB 0.177 29.882 29.700 0.008 0.000 0.934 312 E HN 0.437 nan 8.360 nan 0.000 0.459 313 G N 4.090 112.896 108.800 0.010 0.000 2.180 313 G HA2 -0.317 3.643 3.960 0.000 0.000 0.263 313 G HA3 -0.317 3.643 3.960 0.000 0.000 0.263 313 G C 0.301 175.207 174.900 0.010 0.000 0.989 313 G CA 0.793 45.898 45.100 0.008 0.000 0.692 313 G HN 0.503 nan 8.290 nan 0.000 0.526 314 M N 0.862 120.470 119.600 0.013 0.000 2.283 314 M HA 0.472 4.952 4.480 0.000 0.000 0.314 314 M C 1.204 177.512 176.300 0.012 0.000 1.153 314 M CA 0.030 55.339 55.300 0.015 0.000 1.084 314 M CB 1.238 33.851 32.600 0.022 0.000 1.468 314 M HN 0.424 nan 8.290 nan 0.000 0.474 315 S N 0.597 116.303 115.700 0.010 0.000 2.632 315 S HA 0.232 4.702 4.470 0.000 0.000 0.271 315 S C 0.617 175.220 174.600 0.005 0.000 1.260 315 S CA -0.883 57.319 58.200 0.004 0.000 1.010 315 S CB 1.097 64.297 63.200 -0.001 0.000 0.965 315 S HN 0.722 nan 8.310 nan 0.000 0.534 316 L N 1.175 122.395 121.223 -0.005 0.000 2.081 316 L HA -0.098 4.242 4.340 0.000 0.000 0.212 316 L C 2.474 179.337 176.870 -0.010 0.000 1.080 316 L CA 2.349 57.184 54.840 -0.009 0.000 0.754 316 L CB -1.125 40.915 42.059 -0.032 0.000 0.893 316 L HN 1.035 nan 8.230 nan 0.000 0.433 317 E N -0.865 119.326 120.200 -0.016 0.000 2.072 317 E HA -0.266 4.084 4.350 0.000 0.000 0.191 317 E C 2.015 178.626 176.600 0.018 0.000 0.985 317 E CA 1.217 57.610 56.400 -0.011 0.000 0.801 317 E CB -0.035 29.657 29.700 -0.014 0.000 0.750 317 E HN 0.613 nan 8.360 nan 0.000 0.452 318 E N 0.239 120.451 120.200 0.020 0.000 2.023 318 E HA -0.235 4.115 4.350 0.000 0.000 0.196 318 E C 1.931 178.560 176.600 0.049 0.000 1.003 318 E CA 1.665 58.084 56.400 0.031 0.000 0.809 318 E CB -0.264 29.450 29.700 0.024 0.000 0.755 318 E HN 0.389 nan 8.360 nan 0.000 0.449 319 A N 0.845 123.696 122.820 0.052 0.000 1.892 319 A HA -0.271 4.049 4.320 0.000 0.000 0.218 319 A C 2.059 179.719 177.584 0.126 0.000 1.188 319 A CA 1.980 54.063 52.037 0.077 0.000 0.631 319 A CB -0.625 18.420 19.000 0.075 0.000 0.822 319 A HN 0.152 nan 8.150 nan 0.000 0.447 320 R N -0.509 120.068 120.500 0.129 0.000 2.170 320 R HA -0.124 4.216 4.340 0.000 0.000 0.242 320 R C 1.629 178.066 176.300 0.227 0.000 1.145 320 R CA 1.392 57.621 56.100 0.214 0.000 0.984 320 R CB -0.305 30.012 30.300 0.028 0.000 0.869 320 R HN 0.560 nan 8.270 nan 0.000 0.455 321 N N 0.126 118.907 118.700 0.135 0.000 2.336 321 N HA -0.001 4.739 4.740 0.000 0.000 0.177 321 N C 1.622 177.198 175.510 0.110 0.000 1.018 321 N CA 0.984 54.109 53.050 0.125 0.000 0.878 321 N CB -0.006 38.535 38.487 0.091 0.000 0.997 321 N HN 0.161 nan 8.380 nan 0.000 0.433 322 A N 1.517 124.390 122.820 0.089 0.000 1.865 322 A HA -0.049 4.271 4.320 0.000 0.000 0.217 322 A C 2.395 180.008 177.584 0.049 0.000 1.191 322 A CA 2.046 54.121 52.037 0.064 0.000 0.623 322 A CB -0.926 18.105 19.000 0.052 0.000 0.826 322 A HN 0.293 nan 8.150 nan 0.000 0.444 323 A N -0.682 122.170 122.820 0.053 0.000 1.859 323 A HA -0.124 4.196 4.320 0.000 0.000 0.217 323 A C 2.373 179.910 177.584 -0.079 0.000 1.198 323 A CA 2.158 54.178 52.037 -0.028 0.000 0.629 323 A CB -1.361 17.607 19.000 -0.054 0.000 0.830 323 A HN 0.964 nan 8.150 nan 0.000 0.446 324 V N -0.011 119.890 119.914 -0.022 0.000 2.392 324 V HA -0.250 3.870 4.120 0.000 0.000 0.249 324 V C 2.471 178.540 176.094 -0.042 0.000 1.059 324 V CA 3.109 65.362 62.300 -0.080 0.000 1.051 324 V CB -0.455 31.399 31.823 0.051 0.000 0.658 324 V HN 0.743 nan 8.190 nan 0.000 0.455 325 E N 0.570 120.830 120.200 0.101 0.000 2.072 325 E HA -0.060 4.290 4.350 0.000 0.000 0.190 325 E C 2.105 178.763 176.600 0.096 0.000 0.982 325 E CA 1.662 58.174 56.400 0.187 0.000 0.803 325 E CB -0.635 29.146 29.700 0.136 0.000 0.755 325 E HN 0.637 nan 8.360 nan 0.000 0.453 326 A N 0.150 122.983 122.820 0.020 0.000 1.940 326 A HA -0.163 4.157 4.320 0.000 0.000 0.219 326 A C 2.445 180.005 177.584 -0.039 0.000 1.176 326 A CA 1.709 53.740 52.037 -0.010 0.000 0.631 326 A CB -0.761 18.220 19.000 -0.032 0.000 0.814 326 A HN 0.202 nan 8.150 nan 0.000 0.446 327 V N -1.254 118.599 119.914 -0.102 0.000 2.229 327 V HA -0.218 3.902 4.120 0.000 0.000 0.243 327 V C 2.236 178.257 176.094 -0.122 0.000 1.042 327 V CA 2.088 64.282 62.300 -0.177 0.000 1.000 327 V CB -1.084 30.544 31.823 -0.325 0.000 0.637 327 V HN 0.530 nan 8.190 nan 0.000 0.446 328 F N 1.063 120.951 119.950 -0.104 0.000 2.085 328 F HA -0.313 4.214 4.527 0.000 0.000 0.299 328 F C 2.471 178.221 175.800 -0.083 0.000 1.096 328 F CA 1.747 59.683 58.000 -0.107 0.000 1.227 328 F CB -1.310 37.631 39.000 -0.098 0.000 0.983 328 F HN 0.118 nan 8.300 nan 0.000 0.482 329 A N -0.364 122.536 122.820 0.133 0.000 1.908 329 A HA -0.201 4.119 4.320 0.000 0.000 0.218 329 A C 2.166 179.760 177.584 0.017 0.000 1.181 329 A CA 1.854 53.925 52.037 0.056 0.000 0.627 329 A CB -1.150 17.871 19.000 0.036 0.000 0.818 329 A HN 0.361 nan 8.150 nan 0.000 0.445 330 L N 0.386 121.606 121.223 -0.006 0.000 2.027 330 L HA -0.154 4.186 4.340 0.000 0.000 0.206 330 L C 1.882 178.735 176.870 -0.029 0.000 1.074 330 L CA 2.524 57.348 54.840 -0.027 0.000 0.745 330 L CB -0.882 41.147 42.059 -0.050 0.000 0.898 330 L HN 0.421 nan 8.230 nan 0.000 0.433 331 N N -0.558 118.122 118.700 -0.032 0.000 2.069 331 N HA -0.207 4.533 4.740 0.000 0.000 0.191 331 N C 1.903 177.400 175.510 -0.023 0.000 1.031 331 N CA 1.416 54.445 53.050 -0.035 0.000 0.852 331 N CB -0.255 38.209 38.487 -0.038 0.000 1.018 331 N HN 0.153 nan 8.380 nan 0.000 0.423 332 R N 0.768 121.264 120.500 -0.006 0.000 2.081 332 R HA -0.013 4.327 4.340 0.000 0.000 0.235 332 R C 0.861 177.151 176.300 -0.017 0.000 1.131 332 R CA 1.126 57.218 56.100 -0.014 0.000 0.960 332 R CB -0.494 29.801 30.300 -0.009 0.000 0.856 332 R HN 0.272 nan 8.270 nan 0.000 0.436 333 D N -0.960 119.432 120.400 -0.013 0.000 2.348 333 D HA -0.063 4.577 4.640 0.000 0.000 0.216 333 D C 1.004 177.294 176.300 -0.017 0.000 0.970 333 D CA 0.592 54.583 54.000 -0.014 0.000 0.889 333 D CB 0.242 41.035 40.800 -0.012 0.000 0.912 333 D HN 0.029 nan 8.370 nan 0.000 0.524 334 V N -0.890 119.011 119.914 -0.021 0.000 3.643 334 V HA 0.262 4.382 4.120 0.000 0.000 0.280 334 V C 1.376 177.457 176.094 -0.023 0.000 1.351 334 V CA 0.830 63.116 62.300 -0.022 0.000 1.073 334 V CB 0.526 32.332 31.823 -0.028 0.000 0.863 334 V HN 0.341 nan 8.190 nan 0.000 0.436 335 G N 0.973 109.758 108.800 -0.025 0.000 2.141 335 G HA2 -0.203 3.757 3.960 0.000 0.000 0.231 335 G HA3 -0.203 3.757 3.960 0.000 0.000 0.231 335 G C 0.078 174.959 174.900 -0.032 0.000 0.984 335 G CA 0.117 45.201 45.100 -0.026 0.000 0.660 335 G HN 0.465 nan 8.290 nan 0.000 0.525 336 I N 3.009 123.556 120.570 -0.038 0.000 2.371 336 I HA 0.261 4.431 4.170 0.000 0.000 0.290 336 I C -1.258 174.825 176.117 -0.057 0.000 1.028 336 I CA -2.138 59.134 61.300 -0.046 0.000 1.345 336 I CB 1.002 38.971 38.000 -0.051 0.000 1.407 336 I HN -0.050 nan 8.210 nan 0.000 0.501 337 P HA 0.026 nan 4.420 nan 0.000 0.264 337 P C -2.157 175.068 177.300 -0.124 0.000 1.193 337 P CA -0.989 62.059 63.100 -0.086 0.000 0.763 337 P CB 0.278 31.935 31.700 -0.072 0.000 0.810 338 P HA -0.117 nan 4.420 nan 0.000 0.217 338 P C 0.001 177.078 177.300 -0.372 0.000 1.151 338 P CA 1.487 64.377 63.100 -0.351 0.000 0.828 338 P CB 0.052 31.390 31.700 -0.604 0.000 0.788 339 H N -1.749 117.299 119.070 -0.036 0.000 2.616 339 H HA 0.334 4.890 4.556 0.000 0.000 0.353 339 H C 1.340 176.564 175.328 -0.173 0.000 1.170 339 H CA -0.903 55.089 56.048 -0.093 0.000 1.212 339 H CB 1.434 31.072 29.762 -0.206 0.000 1.653 339 H HN -0.248 nan 8.280 nan 0.000 0.537 340 L N 0.783 121.969 121.223 -0.062 0.000 2.291 340 L HA -0.057 4.283 4.340 0.000 0.000 0.214 340 L C 2.538 179.174 176.870 -0.389 0.000 1.120 340 L CA 0.841 55.596 54.840 -0.141 0.000 0.799 340 L CB -0.262 41.800 42.059 0.004 0.000 0.925 340 L HN 0.648 nan 8.230 nan 0.000 0.446 341 R N -0.127 119.914 120.500 -0.765 0.000 2.148 341 R HA -0.134 4.206 4.340 0.000 0.000 0.227 341 R C 1.178 177.195 176.300 -0.471 0.000 1.103 341 R CA 1.473 56.957 56.100 -1.027 0.000 0.983 341 R CB -0.397 28.813 30.300 -1.817 0.000 0.874 341 R HN 0.315 nan 8.270 nan 0.000 0.451 342 D N 1.385 121.608 120.400 -0.295 0.000 2.224 342 D HA -0.081 4.559 4.640 0.000 0.000 0.205 342 D C 1.630 177.843 176.300 -0.144 0.000 0.965 342 D CA 1.551 55.451 54.000 -0.166 0.000 0.852 342 D CB 0.322 41.066 40.800 -0.093 0.000 0.947 342 D HN 0.337 nan 8.370 nan 0.000 0.494 343 V N -2.620 117.196 119.914 -0.162 0.000 3.331 343 V HA 0.512 4.632 4.120 0.000 0.000 0.332 343 V C 1.264 177.238 176.094 -0.200 0.000 1.341 343 V CA 0.303 62.523 62.300 -0.133 0.000 1.218 343 V CB -0.162 31.605 31.823 -0.093 0.000 1.152 343 V HN 0.181 nan 8.190 nan 0.000 0.445 344 G N 0.005 108.664 108.800 -0.235 0.000 2.155 344 G HA2 -0.230 3.730 3.960 0.000 0.000 0.257 344 G HA3 -0.230 3.730 3.960 0.000 0.000 0.257 344 G C 0.145 174.719 174.900 -0.543 0.000 0.983 344 G CA 0.179 45.110 45.100 -0.281 0.000 0.676 344 G HN 0.817 nan 8.290 nan 0.000 0.528 345 V N 0.559 120.150 119.914 -0.538 0.000 2.740 345 V HA 0.331 4.451 4.120 0.000 0.000 0.303 345 V C 1.116 177.199 176.094 -0.018 0.000 1.054 345 V CA 0.350 62.307 62.300 -0.572 0.000 1.106 345 V CB 0.888 32.629 31.823 -0.136 0.000 0.957 345 V HN 0.464 nan 8.190 nan 0.000 0.486 346 R N 3.677 124.235 120.500 0.097 0.000 2.445 346 R HA 0.385 4.725 4.340 0.000 0.000 0.308 346 R C 0.753 177.086 176.300 0.056 0.000 0.961 346 R CA -0.770 55.446 56.100 0.193 0.000 0.862 346 R CB 1.635 32.078 30.300 0.239 0.000 1.144 346 R HN 0.572 nan 8.270 nan 0.000 0.447 347 K N 2.039 122.362 120.400 -0.128 0.000 2.063 347 K HA -0.232 4.088 4.320 0.000 0.000 0.208 347 K C 1.318 177.820 176.600 -0.164 0.000 1.048 347 K CA 2.032 58.123 56.287 -0.327 0.000 0.928 347 K CB 0.118 32.339 32.500 -0.465 0.000 0.713 347 K HN 0.683 nan 8.250 nan 0.000 0.442 348 E N 0.900 121.060 120.200 -0.067 0.000 2.331 348 E HA -0.210 4.140 4.350 0.000 0.000 0.199 348 E C 0.582 177.180 176.600 -0.004 0.000 1.008 348 E CA 1.442 57.831 56.400 -0.018 0.000 0.843 348 E CB -0.047 29.664 29.700 0.018 0.000 0.761 348 E HN 0.284 nan 8.360 nan 0.000 0.507 349 D N 0.406 120.799 120.400 -0.011 0.000 2.388 349 D HA 0.060 4.700 4.640 0.000 0.000 0.208 349 D C 1.835 178.013 176.300 -0.203 0.000 1.035 349 D CA -0.060 53.926 54.000 -0.024 0.000 0.875 349 D CB 0.069 40.926 40.800 0.096 0.000 0.984 349 D HN 0.111 nan 8.370 nan 0.000 0.508 350 I N 1.848 122.264 120.570 -0.257 0.000 2.121 350 I HA -0.261 3.909 4.170 0.000 0.000 0.243 350 I C -0.609 175.375 176.117 -0.222 0.000 1.047 350 I CA 1.836 62.920 61.300 -0.360 0.000 1.308 350 I CB -2.319 35.448 38.000 -0.389 0.000 1.015 350 I HN 0.032 nan 8.210 nan 0.000 0.410 351 P HA -0.136 nan 4.420 nan 0.000 0.215 351 P C 1.720 178.991 177.300 -0.049 0.000 1.153 351 P CA 2.222 65.302 63.100 -0.035 0.000 0.853 351 P CB -0.054 31.643 31.700 -0.004 0.000 0.788 352 A N -0.345 122.433 122.820 -0.071 0.000 1.845 352 A HA -0.182 4.139 4.320 0.000 0.000 0.215 352 A C 2.236 179.717 177.584 -0.173 0.000 1.195 352 A CA 1.669 53.685 52.037 -0.036 0.000 0.616 352 A CB -1.713 17.350 19.000 0.105 0.000 0.832 352 A HN 0.070 nan 8.150 nan 0.000 0.443 353 L N -0.571 120.365 121.223 -0.478 0.000 1.978 353 L HA -0.299 4.041 4.340 0.000 0.000 0.218 353 L C 3.106 179.911 176.870 -0.109 0.000 1.075 353 L CA 1.530 56.030 54.840 -0.567 0.000 0.767 353 L CB -1.068 40.360 42.059 -1.051 0.000 0.890 353 L HN 0.455 nan 8.230 nan 0.000 0.434 354 A N -0.165 122.658 122.820 0.004 0.000 1.896 354 A HA -0.367 3.953 4.320 0.000 0.000 0.220 354 A C 2.240 179.883 177.584 0.098 0.000 1.206 354 A CA 2.519 54.673 52.037 0.195 0.000 0.647 354 A CB -0.769 18.312 19.000 0.134 0.000 0.828 354 A HN 0.491 nan 8.150 nan 0.000 0.455 355 Q N -0.424 119.404 119.800 0.047 0.000 2.050 355 Q HA -0.043 4.297 4.340 0.000 0.000 0.202 355 Q C 2.111 178.150 176.000 0.065 0.000 0.980 355 Q CA 2.382 58.215 55.803 0.050 0.000 0.840 355 Q CB -0.723 28.042 28.738 0.045 0.000 0.898 355 Q HN 0.588 nan 8.270 nan 0.000 0.424 356 A N 0.402 123.260 122.820 0.063 0.000 1.883 356 A HA -0.136 4.184 4.320 0.000 0.000 0.217 356 A C 2.314 179.966 177.584 0.112 0.000 1.186 356 A CA 2.349 54.443 52.037 0.095 0.000 0.624 356 A CB -1.362 17.688 19.000 0.083 0.000 0.822 356 A HN 0.548 nan 8.150 nan 0.000 0.444 357 A N -0.670 122.222 122.820 0.120 0.000 1.858 357 A HA -0.045 4.275 4.320 0.000 0.000 0.216 357 A C 2.116 179.746 177.584 0.077 0.000 1.190 357 A CA 1.753 53.858 52.037 0.114 0.000 0.617 357 A CB -0.785 18.285 19.000 0.116 0.000 0.827 357 A HN 0.721 nan 8.150 nan 0.000 0.443 358 L N 0.354 121.615 121.223 0.063 0.000 2.064 358 L HA -0.262 4.078 4.340 0.000 0.000 0.216 358 L C 1.673 178.576 176.870 0.055 0.000 1.077 358 L CA 2.684 57.551 54.840 0.045 0.000 0.766 358 L CB -0.592 41.492 42.059 0.042 0.000 0.890 358 L HN 0.453 nan 8.230 nan 0.000 0.435 359 D N -1.052 119.389 120.400 0.069 0.000 2.162 359 D HA -0.105 4.535 4.640 0.000 0.000 0.205 359 D C 0.572 176.927 176.300 0.091 0.000 0.964 359 D CA 0.528 54.571 54.000 0.073 0.000 0.847 359 D CB -0.374 40.471 40.800 0.074 0.000 0.988 359 D HN 0.449 nan 8.370 nan 0.000 0.480 360 D N 0.653 121.123 120.400 0.117 0.000 2.836 360 D HA -0.123 4.517 4.640 0.000 0.000 0.220 360 D C 1.860 178.242 176.300 0.136 0.000 1.094 360 D CA 0.179 54.273 54.000 0.157 0.000 0.820 360 D CB 1.074 41.995 40.800 0.202 0.000 1.171 360 D HN -0.082 nan 8.370 nan 0.000 0.507 361 V N 2.234 122.233 119.914 0.142 0.000 2.324 361 V HA -0.359 3.761 4.120 0.000 0.000 0.250 361 V C 2.342 178.501 176.094 0.108 0.000 1.060 361 V CA 1.683 64.050 62.300 0.112 0.000 1.042 361 V CB -1.176 30.707 31.823 0.100 0.000 0.650 361 V HN 0.823 nan 8.190 nan 0.000 0.450 362 C N 1.001 120.388 119.300 0.143 0.000 2.401 362 C HA -0.177 4.283 4.460 0.000 0.000 0.276 362 C C 3.036 178.070 174.990 0.073 0.000 1.233 362 C CA 1.925 61.012 59.018 0.115 0.000 1.753 362 C CB -1.785 26.042 27.740 0.145 0.000 2.029 362 C HN 0.753 nan 8.230 nan 0.000 0.478 363 T N 0.734 115.330 114.554 0.069 0.000 2.653 363 T HA -0.182 4.169 4.350 0.000 0.000 0.268 363 T C 1.982 176.703 174.700 0.035 0.000 1.035 363 T CA 1.992 64.116 62.100 0.041 0.000 1.154 363 T CB -0.867 68.025 68.868 0.039 0.000 0.862 363 T HN 0.718 nan 8.240 nan 0.000 0.441 364 G N 0.829 109.654 108.800 0.042 0.000 2.517 364 G HA2 -0.131 3.829 3.960 0.000 0.000 0.222 364 G HA3 -0.131 3.829 3.960 0.000 0.000 0.222 364 G C 1.560 176.477 174.900 0.030 0.000 1.109 364 G CA 1.021 46.141 45.100 0.034 0.000 0.746 364 G HN 0.626 nan 8.290 nan 0.000 0.576 365 G N -0.161 108.661 108.800 0.036 0.000 2.650 365 G HA2 -0.028 3.932 3.960 0.000 0.000 0.214 365 G HA3 -0.028 3.932 3.960 0.000 0.000 0.214 365 G C 0.696 175.611 174.900 0.024 0.000 1.136 365 G CA -0.025 45.096 45.100 0.036 0.000 0.789 365 G HN 0.489 nan 8.290 nan 0.000 0.536 366 N N 1.242 119.951 118.700 0.016 0.000 2.412 366 N HA 0.088 4.828 4.740 0.000 0.000 0.254 366 N C -0.590 174.908 175.510 -0.020 0.000 1.232 366 N CA -1.035 52.019 53.050 0.007 0.000 0.880 366 N CB 1.469 39.965 38.487 0.016 0.000 1.076 366 N HN -0.080 nan 8.380 nan 0.000 0.458 367 P HA -0.175 nan 4.420 nan 0.000 0.220 367 P C -0.349 176.839 177.300 -0.186 0.000 1.148 367 P CA 1.212 64.290 63.100 -0.037 0.000 0.803 367 P CB 0.231 31.947 31.700 0.026 0.000 0.782 368 R N 0.832 121.121 120.500 -0.351 0.000 2.388 368 R HA 0.206 4.546 4.340 0.000 0.000 0.314 368 R C -0.276 175.827 176.300 -0.328 0.000 0.959 368 R CA -0.521 55.133 56.100 -0.743 0.000 0.851 368 R CB 0.860 30.298 30.300 -1.437 0.000 1.168 368 R HN -0.072 nan 8.270 nan 0.000 0.472 369 E N 1.986 122.050 120.200 -0.227 0.000 2.604 369 E HA -0.020 4.330 4.350 0.000 0.000 0.267 369 E C -0.773 175.835 176.600 0.013 0.000 0.970 369 E CA 0.828 57.185 56.400 -0.072 0.000 0.956 369 E CB 0.705 30.377 29.700 -0.047 0.000 0.939 369 E HN 0.618 nan 8.360 nan 0.000 0.465 370 A N 3.113 125.967 122.820 0.057 0.000 2.371 370 A HA 0.465 4.785 4.320 0.000 0.000 0.311 370 A C -0.426 177.181 177.584 0.037 0.000 1.068 370 A CA -0.658 51.436 52.037 0.095 0.000 0.744 370 A CB 1.770 20.783 19.000 0.022 0.000 1.239 370 A HN 0.471 nan 8.150 nan 0.000 0.435 371 T N 2.242 116.821 114.554 0.043 0.000 2.929 371 T HA 0.314 4.664 4.350 0.000 0.000 0.284 371 T C 1.589 176.295 174.700 0.009 0.000 1.014 371 T CA -0.335 61.782 62.100 0.028 0.000 1.051 371 T CB 1.158 70.050 68.868 0.040 0.000 1.028 371 T HN 0.676 nan 8.240 nan 0.000 0.485 372 L N 2.280 123.513 121.223 0.018 0.000 2.054 372 L HA -0.238 4.102 4.340 0.000 0.000 0.220 372 L C 2.136 179.019 176.870 0.022 0.000 1.081 372 L CA 2.128 56.982 54.840 0.022 0.000 0.780 372 L CB -0.543 41.534 42.059 0.029 0.000 0.893 372 L HN 0.693 nan 8.230 nan 0.000 0.438 373 E N -0.490 119.724 120.200 0.023 0.000 2.072 373 E HA -0.183 4.167 4.350 0.000 0.000 0.191 373 E C 1.984 178.591 176.600 0.011 0.000 0.985 373 E CA 1.354 57.771 56.400 0.027 0.000 0.801 373 E CB -0.359 29.359 29.700 0.030 0.000 0.750 373 E HN 0.568 nan 8.360 nan 0.000 0.452 374 D N 0.386 120.783 120.400 -0.005 0.000 2.116 374 D HA -0.175 4.465 4.640 0.000 0.000 0.193 374 D C 2.045 178.224 176.300 -0.203 0.000 0.998 374 D CA 1.097 55.057 54.000 -0.066 0.000 0.836 374 D CB -0.158 40.622 40.800 -0.034 0.000 0.951 374 D HN 0.222 nan 8.370 nan 0.000 0.449 375 I N 0.823 121.287 120.570 -0.176 0.000 2.202 375 I HA -0.219 3.951 4.170 0.000 0.000 0.242 375 I C 2.603 178.688 176.117 -0.053 0.000 1.091 375 I CA 0.528 61.707 61.300 -0.201 0.000 1.368 375 I CB -0.294 37.636 38.000 -0.118 0.000 1.058 375 I HN -0.133 nan 8.210 nan 0.000 0.410 376 V N 0.854 120.807 119.914 0.064 0.000 2.282 376 V HA -0.355 3.765 4.120 0.000 0.000 0.249 376 V C 2.511 178.728 176.094 0.205 0.000 1.057 376 V CA 2.276 64.678 62.300 0.170 0.000 1.032 376 V CB -0.707 31.200 31.823 0.141 0.000 0.645 376 V HN 0.487 nan 8.190 nan 0.000 0.447 377 E N -0.294 119.964 120.200 0.098 0.000 2.070 377 E HA -0.251 4.099 4.350 0.000 0.000 0.197 377 E C 2.247 178.880 176.600 0.055 0.000 1.004 377 E CA 1.667 58.115 56.400 0.079 0.000 0.805 377 E CB -0.152 29.562 29.700 0.024 0.000 0.744 377 E HN 0.539 nan 8.360 nan 0.000 0.451 378 L N -0.252 120.930 121.223 -0.068 0.000 1.970 378 L HA -0.239 4.101 4.340 0.000 0.000 0.212 378 L C 2.467 179.288 176.870 -0.081 0.000 1.071 378 L CA 1.524 56.279 54.840 -0.142 0.000 0.751 378 L CB -0.589 41.275 42.059 -0.325 0.000 0.889 378 L HN 0.251 nan 8.230 nan 0.000 0.432 379 Y N -0.343 119.919 120.300 -0.062 0.000 2.139 379 Y HA -0.353 4.197 4.550 0.000 0.000 0.282 379 Y C 2.634 178.504 175.900 -0.050 0.000 1.179 379 Y CA 1.940 59.998 58.100 -0.070 0.000 1.161 379 Y CB -0.845 37.541 38.460 -0.124 0.000 0.970 379 Y HN 0.278 nan 8.280 nan 0.000 0.511 380 H N -1.412 117.741 119.070 0.137 0.000 2.299 380 H HA -0.115 4.441 4.556 0.000 0.000 0.302 380 H C 2.241 177.617 175.328 0.080 0.000 1.078 380 H CA 2.223 58.315 56.048 0.073 0.000 1.323 380 H CB -0.384 29.375 29.762 -0.006 0.000 1.381 380 H HN 0.327 nan 8.280 nan 0.000 0.498 381 T N -2.031 112.601 114.554 0.130 0.000 3.155 381 T HA 0.110 4.461 4.350 0.000 0.000 0.264 381 T C 1.597 176.142 174.700 -0.259 0.000 1.160 381 T CA 0.613 62.712 62.100 -0.001 0.000 1.075 381 T CB -0.035 68.829 68.868 -0.007 0.000 0.921 381 T HN 0.381 nan 8.240 nan 0.000 0.533 382 A N -0.777 121.933 122.820 -0.182 0.000 2.259 382 A HA 0.448 4.768 4.320 0.000 0.000 0.213 382 A C 0.668 178.326 177.584 0.123 0.000 1.209 382 A CA -0.768 51.108 52.037 -0.270 0.000 0.910 382 A CB -0.367 18.564 19.000 -0.116 0.000 0.946 382 A HN 0.616 nan 8.150 nan 0.000 0.497 383 W N 0.000 121.299 121.300 -0.001 0.000 2.388 383 W HA 0.000 4.660 4.660 0.000 0.000 0.303 383 W CA 0.000 57.356 57.345 0.019 0.000 1.226 383 W CB 0.000 29.444 29.460 -0.027 0.000 1.126 383 W HN 0.000 nan 8.180 nan 0.000 0.535