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 2p3z_1_A DATA FIRST_RESID 2 DATA SEQUENCE ENIMTLPKIK HVRAWFIGGA TAEKGAGGGD YHDQGGNHWI DDHIATPMSK DATA SEQUENCE YRDYEQSRQS FGINVLGTLI VEVEAENRQT GFAVSTAGEM GCFIVEKHLN DATA SEQUENCE RFIEGKCVSD IKLIHDQMLG ATMYYSGSGG LVMNTISCVD LALWDLFGKV DATA SEQUENCE VGLPVYKLLG GAVRDEIQFY ATGARPDLAK EMGFIGGKMP THWGPHDGDA DATA SEQUENCE GIRKDAAMVA DMREKCGPDF WLMLDCWMSQ DVNYATKLAH ACAPFNLKWI DATA SEQUENCE EECLPPQQYE GYRELKRNAP AGMMVTSGEH HGTLQSFRTL AETGIDIMQP DATA SEQUENCE DVGWCGGLTT LVEIAALAKS RGQLVVPHGS SVYSHHAVIT FTNTPFSEFL DATA SEQUENCE MTSPDCSTLR PQFDPILLDE PVPVNGRIHK SVLDKPGFGV ELNRDCHLKR DATA SEQUENCE PYSHE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.605 176.600 0.008 0.000 1.382 2 E CA 0.000 56.404 56.400 0.007 0.000 0.976 2 E CB 0.000 29.704 29.700 0.007 0.000 0.812 3 N N 2.209 120.914 118.700 0.008 0.000 2.420 3 N HA 0.321 5.061 4.740 -0.000 0.000 0.249 3 N C -0.101 175.416 175.510 0.011 0.000 1.033 3 N CA -0.310 52.745 53.050 0.009 0.000 0.944 3 N CB 0.938 39.429 38.487 0.008 0.000 1.113 3 N HN 0.184 nan 8.380 nan 0.000 0.502 4 I N 1.734 122.312 120.570 0.014 0.000 2.710 4 I HA -0.054 4.116 4.170 -0.000 0.000 0.286 4 I C 1.254 177.383 176.117 0.020 0.000 1.181 4 I CA -0.290 61.021 61.300 0.018 0.000 1.430 4 I CB 0.542 38.555 38.000 0.022 0.000 1.367 4 I HN 0.515 nan 8.210 nan 0.000 0.577 5 M N 6.516 126.129 119.600 0.022 0.000 2.248 5 M HA -0.052 4.428 4.480 -0.000 0.000 0.343 5 M C 0.099 176.419 176.300 0.033 0.000 1.243 5 M CA 0.732 56.047 55.300 0.025 0.000 1.025 5 M CB 0.468 33.082 32.600 0.024 0.000 1.759 5 M HN 0.590 nan 8.290 nan 0.000 0.452 6 T N 6.196 120.767 114.554 0.029 0.000 2.806 6 T HA 0.560 4.910 4.350 -0.000 0.000 0.290 6 T C -0.669 174.055 174.700 0.040 0.000 0.966 6 T CA -0.705 61.412 62.100 0.029 0.000 1.060 6 T CB 0.213 69.094 68.868 0.021 0.000 0.927 6 T HN 0.659 nan 8.240 nan 0.000 0.485 7 L N 7.541 128.789 121.223 0.042 0.000 2.341 7 L HA 0.520 4.860 4.340 -0.000 0.000 0.278 7 L C -1.770 175.119 176.870 0.031 0.000 1.005 7 L CA -2.209 52.664 54.840 0.054 0.000 0.818 7 L CB 1.890 43.994 42.059 0.076 0.000 1.259 7 L HN 0.549 nan 8.230 nan 0.000 0.418 8 P HA 0.194 nan 4.420 nan 0.000 0.272 8 P C -0.974 176.326 177.300 0.001 0.000 1.230 8 P CA -0.517 62.593 63.100 0.017 0.000 0.788 8 P CB 0.803 32.520 31.700 0.027 0.000 0.949 9 K N 0.980 121.373 120.400 -0.012 0.000 2.090 9 K HA 0.398 4.718 4.320 -0.000 0.000 0.250 9 K C 0.423 177.007 176.600 -0.026 0.000 1.004 9 K CA -0.781 55.490 56.287 -0.026 0.000 0.919 9 K CB 0.563 33.044 32.500 -0.032 0.000 1.045 9 K HN 0.431 nan 8.250 nan 0.000 0.471 10 I N 1.854 122.406 120.570 -0.030 0.000 2.441 10 I HA 0.034 4.204 4.170 -0.000 0.000 0.287 10 I C 1.701 177.780 176.117 -0.063 0.000 1.049 10 I CA 0.179 61.465 61.300 -0.022 0.000 1.381 10 I CB 0.892 38.890 38.000 -0.003 0.000 1.409 10 I HN 0.572 nan 8.210 nan 0.000 0.523 11 K N 4.516 124.847 120.400 -0.115 0.000 2.121 11 K HA 0.141 4.461 4.320 -0.000 0.000 0.203 11 K C 0.096 176.443 176.600 -0.423 0.000 1.041 11 K CA 0.616 56.706 56.287 -0.328 0.000 0.969 11 K CB 0.430 32.664 32.500 -0.443 0.000 0.799 11 K HN 0.553 nan 8.250 nan 0.000 0.456 12 H N -0.624 118.482 119.070 0.059 0.000 2.806 12 H HA 0.313 4.869 4.556 -0.000 0.000 0.367 12 H C -1.489 173.897 175.328 0.097 0.000 1.136 12 H CA -0.802 55.290 56.048 0.074 0.000 1.178 12 H CB 1.874 31.666 29.762 0.049 0.000 1.718 12 H HN -0.082 nan 8.280 nan 0.000 0.540 13 V N 2.997 123.066 119.914 0.258 0.000 2.555 13 V HA 0.572 4.692 4.120 -0.000 0.000 0.302 13 V C -0.657 175.532 176.094 0.158 0.000 1.038 13 V CA -0.491 61.920 62.300 0.185 0.000 0.887 13 V CB 1.761 33.656 31.823 0.120 0.000 0.991 13 V HN 0.719 nan 8.190 nan 0.000 0.434 14 R N 3.807 124.334 120.500 0.045 0.000 2.795 14 R HA 0.886 5.225 4.340 -0.000 0.000 0.275 14 R C -1.249 174.870 176.300 -0.303 0.000 0.981 14 R CA -0.517 55.448 56.100 -0.224 0.000 0.917 14 R CB 2.307 32.311 30.300 -0.493 0.000 1.202 14 R HN 0.843 nan 8.270 nan 0.000 0.469 15 A N 1.815 124.351 122.820 -0.473 0.000 2.393 15 A HA 0.711 5.031 4.320 -0.000 0.000 0.306 15 A C -1.505 175.871 177.584 -0.346 0.000 1.050 15 A CA -0.641 51.274 52.037 -0.204 0.000 0.724 15 A CB 1.218 20.228 19.000 0.017 0.000 1.248 15 A HN 0.577 nan 8.150 nan 0.000 0.424 16 W N 0.789 122.167 121.300 0.131 0.000 2.967 16 W HA 0.693 5.353 4.660 -0.000 0.000 0.342 16 W C -0.808 175.819 176.519 0.180 0.000 1.162 16 W CA -0.476 56.919 57.345 0.083 0.000 1.085 16 W CB 1.886 31.334 29.460 -0.021 0.000 1.460 16 W HN 0.782 nan 8.180 nan 0.000 0.584 17 F N 0.671 120.808 119.950 0.311 0.000 2.643 17 F HA 0.823 5.350 4.527 -0.000 0.000 0.314 17 F C -1.031 174.856 175.800 0.145 0.000 1.096 17 F CA -1.656 56.455 58.000 0.186 0.000 0.953 17 F CB 1.006 40.086 39.000 0.133 0.000 1.345 17 F HN 0.230 nan 8.300 nan 0.000 0.468 18 I N -0.293 120.451 120.570 0.290 0.000 2.865 18 I HA 0.960 5.129 4.170 -0.000 0.000 0.302 18 I C 0.230 176.525 176.117 0.296 0.000 1.140 18 I CA -0.700 60.699 61.300 0.165 0.000 1.021 18 I CB 1.792 39.825 38.000 0.054 0.000 1.233 18 I HN 1.403 nan 8.210 nan 0.000 0.427 19 G N 2.655 111.595 108.800 0.235 0.000 2.601 19 G HA2 0.299 4.259 3.960 -0.000 0.000 0.261 19 G HA3 0.299 4.259 3.960 -0.000 0.000 0.261 19 G C 0.468 175.502 174.900 0.223 0.000 1.289 19 G CA 0.208 45.422 45.100 0.190 0.000 0.920 19 G HN 2.846 nan 8.290 nan 0.000 0.571 20 G N -2.623 106.240 108.800 0.106 0.000 2.782 20 G HA2 0.340 4.300 3.960 -0.000 0.000 0.228 20 G HA3 0.340 4.300 3.960 -0.000 0.000 0.228 20 G C 1.210 176.125 174.900 0.025 0.000 1.372 20 G CA 1.537 46.656 45.100 0.030 0.000 0.862 20 G HN 2.485 nan 8.290 nan 0.000 0.547 21 A N -1.192 121.611 122.820 -0.028 0.000 2.121 21 A HA 0.339 4.659 4.320 -0.000 0.000 0.218 21 A C 2.240 179.826 177.584 0.003 0.000 1.154 21 A CA 2.774 54.801 52.037 -0.017 0.000 0.679 21 A CB -0.499 18.477 19.000 -0.040 0.000 0.795 21 A HN 2.320 nan 8.150 nan 0.000 0.458 22 T N -4.665 109.892 114.554 0.005 0.000 3.174 22 T HA 0.709 5.059 4.350 -0.000 0.000 0.269 22 T C 0.382 175.223 174.700 0.236 0.000 1.017 22 T CA 0.535 62.680 62.100 0.074 0.000 0.899 22 T CB 0.185 69.059 68.868 0.010 0.000 1.077 22 T HN 0.665 nan 8.240 nan 0.000 0.552 23 A N 1.281 124.243 122.820 0.236 0.000 4.367 23 A HA 0.727 5.047 4.320 -0.000 0.000 0.174 23 A C -1.458 176.209 177.584 0.139 0.000 0.690 23 A CA -0.879 51.298 52.037 0.233 0.000 0.856 23 A CB 0.509 19.718 19.000 0.349 0.000 1.848 23 A HN 0.353 nan 8.150 nan 0.000 0.887 24 E N 1.434 121.711 120.200 0.129 0.000 2.109 24 E HA 0.343 4.693 4.350 -0.000 0.000 0.278 24 E C -1.084 175.563 176.600 0.077 0.000 0.954 24 E CA -0.527 55.926 56.400 0.089 0.000 0.779 24 E CB 1.191 30.944 29.700 0.088 0.000 1.093 24 E HN 0.343 nan 8.360 nan 0.000 0.401 25 K N 1.285 121.718 120.400 0.056 0.000 2.530 25 K HA -0.044 4.276 4.320 -0.000 0.000 0.280 25 K C 0.908 177.532 176.600 0.040 0.000 1.004 25 K CA 1.184 57.495 56.287 0.039 0.000 1.071 25 K CB 0.141 32.656 32.500 0.025 0.000 0.876 25 K HN 0.898 nan 8.250 nan 0.000 0.487 26 G N 2.044 110.863 108.800 0.033 0.000 2.137 26 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.237 26 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.237 26 G C 0.763 175.691 174.900 0.047 0.000 1.002 26 G CA 0.253 45.373 45.100 0.034 0.000 0.702 26 G HN 0.741 nan 8.290 nan 0.000 0.515 27 A N -0.374 122.478 122.820 0.054 0.000 2.186 27 A HA 0.418 4.738 4.320 -0.000 0.000 0.219 27 A C 3.040 180.656 177.584 0.053 0.000 1.159 27 A CA 2.027 54.099 52.037 0.058 0.000 0.680 27 A CB -0.689 18.355 19.000 0.073 0.000 0.787 27 A HN 2.646 nan 8.150 nan 0.000 0.467 28 G N -1.166 107.664 108.800 0.050 0.000 2.651 28 G HA2 0.037 3.997 3.960 -0.000 0.000 0.315 28 G HA3 0.037 3.997 3.960 -0.000 0.000 0.315 28 G C 1.620 176.552 174.900 0.054 0.000 1.258 28 G CA 1.516 46.652 45.100 0.060 0.000 1.002 28 G HN 2.318 nan 8.290 nan 0.000 0.551 29 G N -1.468 107.384 108.800 0.086 0.000 2.583 29 G HA2 0.133 4.093 3.960 -0.000 0.000 0.292 29 G HA3 0.133 4.093 3.960 -0.000 0.000 0.292 29 G C 1.893 176.758 174.900 -0.058 0.000 1.203 29 G CA 2.188 47.319 45.100 0.053 0.000 0.987 29 G HN 2.397 nan 8.290 nan 0.000 0.554 30 G N -0.013 108.604 108.800 -0.305 0.000 2.484 30 G HA2 0.208 4.168 3.960 -0.000 0.000 0.218 30 G HA3 0.208 4.168 3.960 -0.000 0.000 0.218 30 G C 0.643 175.269 174.900 -0.456 0.000 1.130 30 G CA 1.475 46.154 45.100 -0.702 0.000 0.784 30 G HN 0.855 nan 8.290 nan 0.000 0.543 31 D N -0.389 119.889 120.400 -0.204 0.000 2.456 31 D HA 0.216 4.856 4.640 -0.000 0.000 0.219 31 D C 0.864 177.128 176.300 -0.060 0.000 1.126 31 D CA -1.027 52.912 54.000 -0.102 0.000 0.890 31 D CB 0.224 41.023 40.800 -0.001 0.000 1.025 31 D HN 0.226 nan 8.370 nan 0.000 0.511 32 Y N 1.673 121.998 120.300 0.041 0.000 2.228 32 Y HA -0.200 4.350 4.550 -0.000 0.000 0.285 32 Y C 1.637 177.369 175.900 -0.280 0.000 1.178 32 Y CA 1.413 59.433 58.100 -0.133 0.000 1.202 32 Y CB -0.564 37.745 38.460 -0.253 0.000 0.974 32 Y HN 0.636 nan 8.280 nan 0.000 0.527 33 H N -2.114 117.050 119.070 0.157 0.000 2.551 33 H HA 0.087 4.643 4.556 -0.000 0.000 0.271 33 H C 0.223 175.498 175.328 -0.088 0.000 0.984 33 H CA 0.030 56.055 56.048 -0.039 0.000 1.164 33 H CB 0.240 29.984 29.762 -0.031 0.000 1.437 33 H HN 0.033 nan 8.280 nan 0.000 0.550 34 D N 1.902 122.321 120.400 0.033 0.000 2.713 34 D HA 0.028 4.668 4.640 -0.000 0.000 0.229 34 D C -0.218 176.071 176.300 -0.017 0.000 1.136 34 D CA -0.090 53.915 54.000 0.008 0.000 1.010 34 D CB -0.034 40.783 40.800 0.028 0.000 1.084 34 D HN 0.264 nan 8.370 nan 0.000 0.495 35 Q N -0.109 119.650 119.800 -0.068 0.000 2.486 35 Q HA 0.625 4.965 4.340 -0.000 0.000 0.274 35 Q C 0.640 176.627 176.000 -0.021 0.000 1.076 35 Q CA -1.077 54.679 55.803 -0.077 0.000 0.872 35 Q CB 0.984 29.537 28.738 -0.309 0.000 1.383 35 Q HN 0.294 nan 8.270 nan 0.000 0.478 36 G N -0.777 108.048 108.800 0.042 0.000 2.574 36 G HA2 0.515 4.475 3.960 -0.000 0.000 0.248 36 G HA3 0.515 4.475 3.960 -0.000 0.000 0.248 36 G C -0.092 174.841 174.900 0.054 0.000 1.422 36 G CA -0.163 44.966 45.100 0.048 0.000 1.051 36 G HN 0.488 nan 8.290 nan 0.000 0.560 37 G N -1.699 107.131 108.800 0.051 0.000 2.606 37 G HA2 0.326 4.286 3.960 -0.000 0.000 0.252 37 G HA3 0.326 4.286 3.960 -0.000 0.000 0.252 37 G C 0.398 175.342 174.900 0.072 0.000 1.206 37 G CA 0.239 45.367 45.100 0.047 0.000 0.861 37 G HN 0.699 nan 8.290 nan 0.000 0.561 38 N N -0.809 117.929 118.700 0.064 0.000 2.741 38 N HA -0.167 4.573 4.740 -0.000 0.000 0.250 38 N C -0.207 175.350 175.510 0.079 0.000 1.115 38 N CA 1.023 54.111 53.050 0.065 0.000 0.724 38 N CB -1.286 37.228 38.487 0.046 0.000 1.090 38 N HN 0.713 nan 8.380 nan 0.000 0.558 39 H N 0.550 119.622 119.070 0.004 0.000 2.467 39 H HA 0.067 4.623 4.556 -0.000 0.000 0.326 39 H C 1.583 176.888 175.328 -0.038 0.000 1.094 39 H CA -0.353 55.683 56.048 -0.021 0.000 1.253 39 H CB 0.318 30.014 29.762 -0.109 0.000 1.439 39 H HN 0.321 nan 8.280 nan 0.000 0.479 40 W N 5.625 127.007 121.300 0.135 0.000 2.292 40 W HA -0.214 4.446 4.660 -0.000 0.000 0.304 40 W C 0.847 177.506 176.519 0.233 0.000 1.228 40 W CA 0.748 58.198 57.345 0.174 0.000 1.241 40 W CB -0.956 28.573 29.460 0.115 0.000 1.142 40 W HN 0.565 nan 8.180 nan 0.000 0.520 41 I N 1.361 121.371 120.570 -0.933 0.000 3.444 41 I HA -0.139 4.031 4.170 -0.000 0.000 0.287 41 I C 0.918 176.713 176.117 -0.537 0.000 1.302 41 I CA 1.610 62.150 61.300 -1.267 0.000 1.368 41 I CB -0.422 36.761 38.000 -1.362 0.000 1.048 41 I HN -0.146 nan 8.210 nan 0.000 0.487 42 D N -0.363 119.870 120.400 -0.278 0.000 2.540 42 D HA 0.013 4.653 4.640 -0.000 0.000 0.229 42 D C 0.002 176.266 176.300 -0.059 0.000 1.250 42 D CA -0.125 53.763 54.000 -0.187 0.000 0.817 42 D CB 0.175 40.881 40.800 -0.155 0.000 1.060 42 D HN 0.015 nan 8.370 nan 0.000 0.508 43 D N 0.283 120.704 120.400 0.035 0.000 2.558 43 D HA 0.031 4.671 4.640 -0.000 0.000 0.221 43 D C -0.093 176.353 176.300 0.242 0.000 1.143 43 D CA 0.147 54.235 54.000 0.146 0.000 1.010 43 D CB -0.633 40.301 40.800 0.223 0.000 1.068 43 D HN 0.189 nan 8.370 nan 0.000 0.511 44 H N 2.754 121.840 119.070 0.025 0.000 2.770 44 H HA -0.176 4.380 4.556 -0.000 0.000 0.309 44 H C -0.595 174.732 175.328 -0.002 0.000 1.206 44 H CA 0.156 56.195 56.048 -0.015 0.000 1.147 44 H CB -0.917 28.786 29.762 -0.099 0.000 1.422 44 H HN 0.323 nan 8.280 nan 0.000 0.420 45 I N 1.054 121.612 120.570 -0.020 0.000 2.441 45 I HA 0.219 4.389 4.170 -0.000 0.000 0.287 45 I C 1.540 177.602 176.117 -0.091 0.000 1.049 45 I CA 0.099 61.322 61.300 -0.128 0.000 1.381 45 I CB 0.764 38.639 38.000 -0.209 0.000 1.409 45 I HN 0.399 nan 8.210 nan 0.000 0.523 46 A N 5.948 128.742 122.820 -0.043 0.000 2.477 46 A HA 0.523 4.843 4.320 -0.000 0.000 0.246 46 A C 0.580 178.250 177.584 0.143 0.000 1.078 46 A CA 0.088 52.157 52.037 0.053 0.000 0.770 46 A CB 0.028 19.082 19.000 0.090 0.000 1.011 46 A HN 0.897 nan 8.150 nan 0.000 0.494 47 T N -0.822 113.830 114.554 0.162 0.000 2.787 47 T HA 0.615 4.965 4.350 -0.000 0.000 0.297 47 T C -2.655 172.104 174.700 0.098 0.000 1.221 47 T CA -1.194 61.065 62.100 0.266 0.000 1.006 47 T CB 1.261 70.300 68.868 0.284 0.000 1.328 47 T HN 0.137 nan 8.240 nan 0.000 0.509 48 P HA 0.062 nan 4.420 nan 0.000 0.225 48 P C 1.215 178.431 177.300 -0.141 0.000 1.148 48 P CA 0.878 63.924 63.100 -0.089 0.000 0.779 48 P CB 0.013 31.622 31.700 -0.152 0.000 0.780 49 M N -1.725 117.758 119.600 -0.195 0.000 2.441 49 M HA 0.088 4.568 4.480 -0.000 0.000 0.244 49 M C 1.612 177.927 176.300 0.025 0.000 1.122 49 M CA 0.812 56.044 55.300 -0.112 0.000 1.041 49 M CB -0.985 31.338 32.600 -0.461 0.000 1.438 49 M HN -0.018 nan 8.290 nan 0.000 0.484 50 S N 1.006 116.698 115.700 -0.013 0.000 2.555 50 S HA -0.111 4.359 4.470 -0.000 0.000 0.230 50 S C 1.627 176.102 174.600 -0.209 0.000 0.978 50 S CA 0.568 58.770 58.200 0.002 0.000 0.934 50 S CB -0.615 62.610 63.200 0.041 0.000 0.766 50 S HN 0.630 nan 8.310 nan 0.000 0.533 51 K N -0.171 119.910 120.400 -0.532 0.000 2.442 51 K HA -0.059 4.261 4.320 -0.000 0.000 0.198 51 K C -0.568 175.675 176.600 -0.596 0.000 1.042 51 K CA 0.441 56.092 56.287 -1.059 0.000 0.958 51 K CB -0.378 31.580 32.500 -0.902 0.000 0.766 51 K HN 0.428 nan 8.250 nan 0.000 0.474 52 Y N 2.626 122.840 120.300 -0.143 0.000 2.341 52 Y HA 0.200 4.749 4.550 -0.000 0.000 0.340 52 Y C 1.387 177.265 175.900 -0.037 0.000 0.997 52 Y CA -1.369 56.718 58.100 -0.022 0.000 1.149 52 Y CB 1.473 40.020 38.460 0.145 0.000 1.171 52 Y HN 0.036 nan 8.280 nan 0.000 0.494 53 R N 0.116 120.673 120.500 0.096 0.000 2.117 53 R HA -0.203 4.137 4.340 -0.000 0.000 0.243 53 R C 0.332 176.592 176.300 -0.066 0.000 1.143 53 R CA 2.240 58.355 56.100 0.024 0.000 0.968 53 R CB -0.152 30.166 30.300 0.029 0.000 0.863 53 R HN 0.468 nan 8.270 nan 0.000 0.444 54 D N -0.333 119.943 120.400 -0.207 0.000 2.350 54 D HA -0.110 4.530 4.640 -0.000 0.000 0.216 54 D C 0.247 176.153 176.300 -0.656 0.000 0.968 54 D CA 1.071 54.759 54.000 -0.520 0.000 0.894 54 D CB 0.100 40.376 40.800 -0.873 0.000 0.909 54 D HN 0.455 nan 8.370 nan 0.000 0.520 55 Y N -0.598 119.751 120.300 0.082 0.000 2.738 55 Y HA 0.232 4.782 4.550 -0.000 0.000 0.249 55 Y C 1.627 177.572 175.900 0.075 0.000 1.153 55 Y CA -0.740 57.433 58.100 0.121 0.000 1.165 55 Y CB 0.160 38.739 38.460 0.199 0.000 1.235 55 Y HN -0.127 nan 8.280 nan 0.000 0.559 56 E N 0.658 120.890 120.200 0.055 0.000 2.051 56 E HA -0.213 4.137 4.350 -0.000 0.000 0.189 56 E C 1.924 178.360 176.600 -0.273 0.000 0.979 56 E CA 1.121 57.463 56.400 -0.097 0.000 0.803 56 E CB 0.336 29.986 29.700 -0.085 0.000 0.761 56 E HN 0.350 nan 8.360 nan 0.000 0.451 57 Q N 0.592 120.299 119.800 -0.155 0.000 2.172 57 Q HA 0.021 4.361 4.340 -0.000 0.000 0.200 57 Q C 0.049 176.002 176.000 -0.078 0.000 0.964 57 Q CA 0.730 56.458 55.803 -0.125 0.000 0.855 57 Q CB 0.313 29.056 28.738 0.009 0.000 0.918 57 Q HN 0.055 nan 8.270 nan 0.000 0.444 58 S N -0.837 114.833 115.700 -0.049 0.000 2.594 58 S HA 0.429 4.899 4.470 -0.000 0.000 0.296 58 S C 0.049 174.582 174.600 -0.111 0.000 1.124 58 S CA -0.801 57.355 58.200 -0.072 0.000 1.011 58 S CB 0.876 64.044 63.200 -0.054 0.000 1.016 58 S HN 0.385 nan 8.310 nan 0.000 0.485 59 R N 2.624 122.957 120.500 -0.278 0.000 2.115 59 R HA -0.027 4.313 4.340 -0.000 0.000 0.226 59 R C 1.926 177.688 176.300 -0.898 0.000 1.100 59 R CA 1.088 56.773 56.100 -0.692 0.000 0.980 59 R CB -0.134 29.748 30.300 -0.698 0.000 0.875 59 R HN 0.713 nan 8.270 nan 0.000 0.445 60 Q N 0.525 120.047 119.800 -0.463 0.000 2.135 60 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 60 Q C 2.277 178.119 176.000 -0.262 0.000 0.981 60 Q CA 2.063 57.661 55.803 -0.342 0.000 0.856 60 Q CB -0.157 28.468 28.738 -0.190 0.000 0.902 60 Q HN 0.367 nan 8.270 nan 0.000 0.425 61 S N 0.940 116.556 115.700 -0.140 0.000 2.383 61 S HA -0.192 4.278 4.470 -0.000 0.000 0.229 61 S C 1.691 176.405 174.600 0.190 0.000 1.030 61 S CA 1.395 59.639 58.200 0.072 0.000 1.002 61 S CB -0.639 62.653 63.200 0.154 0.000 0.829 61 S HN 0.571 nan 8.310 nan 0.000 0.467 62 F N 0.699 120.691 119.950 0.071 0.000 2.789 62 F HA 0.603 5.130 4.527 -0.000 0.000 0.300 62 F C 1.355 177.066 175.800 -0.149 0.000 1.132 62 F CA -0.341 57.534 58.000 -0.208 0.000 1.404 62 F CB -0.622 38.156 39.000 -0.370 0.000 1.114 62 F HN 0.356 nan 8.300 nan 0.000 0.584 63 G N 1.490 110.122 108.800 -0.280 0.000 2.151 63 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.156 63 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.156 63 G C 0.676 175.453 174.900 -0.205 0.000 1.017 63 G CA 0.101 45.104 45.100 -0.162 0.000 0.686 63 G HN 0.542 nan 8.290 nan 0.000 0.503 64 I N 0.619 120.880 120.570 -0.516 0.000 2.850 64 I HA -0.112 4.058 4.170 -0.000 0.000 0.266 64 I C 1.811 177.873 176.117 -0.091 0.000 1.257 64 I CA 1.781 62.898 61.300 -0.306 0.000 1.465 64 I CB 0.092 37.755 38.000 -0.562 0.000 1.091 64 I HN 0.434 nan 8.210 nan 0.000 0.467 65 N N -0.287 118.350 118.700 -0.106 0.000 2.187 65 N HA -0.045 4.695 4.740 -0.000 0.000 0.212 65 N C 1.320 176.815 175.510 -0.025 0.000 1.152 65 N CA 0.717 53.745 53.050 -0.035 0.000 0.872 65 N CB -0.596 37.859 38.487 -0.054 0.000 1.025 65 N HN 0.291 nan 8.380 nan 0.000 0.514 66 V N -1.314 118.578 119.914 -0.037 0.000 2.626 66 V HA -0.036 4.084 4.120 -0.000 0.000 0.252 66 V C 1.886 177.952 176.094 -0.046 0.000 1.067 66 V CA 0.999 63.276 62.300 -0.038 0.000 1.081 66 V CB -0.771 31.027 31.823 -0.041 0.000 0.686 66 V HN 0.157 nan 8.190 nan 0.000 0.468 67 L N 0.925 122.126 121.223 -0.036 0.000 2.095 67 L HA 0.416 4.755 4.340 -0.000 0.000 0.204 67 L C 1.863 178.711 176.870 -0.037 0.000 1.080 67 L CA 0.952 55.761 54.840 -0.052 0.000 0.759 67 L CB -1.342 40.689 42.059 -0.046 0.000 0.914 67 L HN 0.653 nan 8.230 nan 0.000 0.439 68 G N 0.103 108.908 108.800 0.007 0.000 2.645 68 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.246 68 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.246 68 G C -0.162 174.768 174.900 0.050 0.000 1.322 68 G CA -0.170 44.959 45.100 0.049 0.000 0.898 68 G HN 0.156 nan 8.290 nan 0.000 0.573 69 T N 0.888 115.500 114.554 0.096 0.000 2.767 69 T HA 0.507 4.857 4.350 -0.000 0.000 0.284 69 T C 0.174 174.965 174.700 0.152 0.000 0.973 69 T CA -0.135 62.004 62.100 0.065 0.000 0.996 69 T CB 1.492 70.379 68.868 0.031 0.000 0.927 69 T HN 0.906 nan 8.240 nan 0.000 0.456 70 L N 5.108 126.398 121.223 0.112 0.000 2.326 70 L HA 0.629 4.969 4.340 -0.000 0.000 0.278 70 L C -1.047 175.919 176.870 0.161 0.000 1.092 70 L CA -0.071 54.868 54.840 0.165 0.000 0.810 70 L CB 0.201 42.331 42.059 0.118 0.000 1.153 70 L HN 0.571 nan 8.230 nan 0.000 0.439 71 I N 5.254 125.981 120.570 0.261 0.000 2.466 71 I HA 0.447 4.617 4.170 -0.000 0.000 0.289 71 I C -0.933 175.410 176.117 0.376 0.000 1.026 71 I CA -0.544 60.944 61.300 0.313 0.000 1.078 71 I CB 2.078 40.284 38.000 0.343 0.000 1.249 71 I HN 0.250 nan 8.210 nan 0.000 0.429 72 V N 5.660 125.774 119.914 0.334 0.000 2.448 72 V HA 0.436 4.556 4.120 -0.000 0.000 0.295 72 V C -0.359 175.970 176.094 0.392 0.000 1.025 72 V CA -0.562 61.915 62.300 0.295 0.000 0.859 72 V CB 1.785 33.719 31.823 0.186 0.000 0.988 72 V HN 0.740 nan 8.190 nan 0.000 0.431 73 E N 4.039 124.487 120.200 0.412 0.000 2.199 73 E HA 0.635 4.985 4.350 -0.000 0.000 0.265 73 E C -1.804 174.978 176.600 0.304 0.000 0.882 73 E CA -0.490 56.167 56.400 0.429 0.000 0.759 73 E CB 2.271 32.285 29.700 0.524 0.000 1.148 73 E HN 0.445 nan 8.360 nan 0.000 0.412 74 V N 4.090 124.164 119.914 0.267 0.000 2.435 74 V HA 0.347 4.467 4.120 -0.000 0.000 0.290 74 V C -0.212 176.001 176.094 0.198 0.000 1.030 74 V CA -0.576 61.846 62.300 0.203 0.000 0.881 74 V CB 1.563 33.482 31.823 0.160 0.000 0.983 74 V HN 0.716 nan 8.190 nan 0.000 0.445 75 E N 2.883 123.191 120.200 0.180 0.000 2.199 75 E HA 0.703 5.053 4.350 -0.000 0.000 0.265 75 E C -0.511 176.146 176.600 0.096 0.000 0.882 75 E CA -0.587 55.912 56.400 0.165 0.000 0.759 75 E CB 1.925 31.761 29.700 0.226 0.000 1.148 75 E HN 0.844 nan 8.360 nan 0.000 0.412 76 A N 3.102 125.970 122.820 0.080 0.000 2.271 76 A HA 0.142 4.462 4.320 -0.000 0.000 0.288 76 A C 1.049 178.643 177.584 0.017 0.000 1.094 76 A CA -0.109 51.952 52.037 0.040 0.000 0.828 76 A CB 0.544 19.576 19.000 0.054 0.000 1.091 76 A HN 0.915 nan 8.150 nan 0.000 0.493 77 E N 0.735 120.928 120.200 -0.012 0.000 2.209 77 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 77 E C 0.705 177.311 176.600 0.010 0.000 0.993 77 E CA 1.610 57.998 56.400 -0.020 0.000 0.819 77 E CB -0.372 29.309 29.700 -0.031 0.000 0.745 77 E HN 0.713 nan 8.360 nan 0.000 0.477 78 N N 1.109 119.824 118.700 0.024 0.000 2.461 78 N HA -0.086 4.654 4.740 -0.000 0.000 0.188 78 N C 0.110 175.647 175.510 0.045 0.000 1.134 78 N CA 0.641 53.710 53.050 0.033 0.000 0.878 78 N CB -0.130 38.377 38.487 0.033 0.000 0.972 78 N HN 0.295 nan 8.380 nan 0.000 0.456 79 R N -2.104 118.430 120.500 0.056 0.000 3.728 79 R HA -0.163 4.176 4.340 -0.000 0.000 0.478 79 R C -0.649 175.700 176.300 0.081 0.000 0.932 79 R CA 0.822 56.966 56.100 0.074 0.000 1.317 79 R CB -1.945 28.394 30.300 0.065 0.000 1.987 79 R HN 0.444 nan 8.270 nan 0.000 0.509 80 Q N 1.529 121.376 119.800 0.077 0.000 2.364 80 Q HA 0.176 4.515 4.340 -0.000 0.000 0.267 80 Q C 0.536 176.606 176.000 0.117 0.000 0.999 80 Q CA 1.093 56.950 55.803 0.090 0.000 0.886 80 Q CB 0.941 29.729 28.738 0.083 0.000 1.243 80 Q HN 0.246 nan 8.270 nan 0.000 0.415 81 T N -1.508 113.129 114.554 0.138 0.000 2.908 81 T HA 0.789 5.138 4.350 -0.000 0.000 0.290 81 T C -0.066 174.773 174.700 0.232 0.000 1.034 81 T CA -0.781 61.428 62.100 0.182 0.000 1.010 81 T CB 1.981 70.958 68.868 0.182 0.000 1.068 81 T HN 0.619 nan 8.240 nan 0.000 0.481 82 G N 0.731 109.696 108.800 0.275 0.000 2.605 82 G HA2 0.821 4.781 3.960 -0.000 0.000 0.296 82 G HA3 0.821 4.781 3.960 -0.000 0.000 0.296 82 G C -1.405 173.771 174.900 0.460 0.000 1.304 82 G CA -1.238 44.069 45.100 0.345 0.000 0.941 82 G HN 1.085 nan 8.290 nan 0.000 0.475 83 F N -1.431 118.665 119.950 0.243 0.000 2.779 83 F HA 0.898 5.425 4.527 -0.000 0.000 0.316 83 F C -0.535 175.413 175.800 0.247 0.000 1.164 83 F CA -0.948 57.188 58.000 0.227 0.000 0.924 83 F CB 1.328 40.447 39.000 0.199 0.000 1.348 83 F HN 1.133 nan 8.300 nan 0.000 0.467 84 A N 0.614 123.461 122.820 0.045 0.000 2.586 84 A HA 0.800 5.120 4.320 -0.000 0.000 0.290 84 A C -1.671 175.862 177.584 -0.085 0.000 1.086 84 A CA -0.253 51.617 52.037 -0.279 0.000 0.665 84 A CB 1.236 19.980 19.000 -0.426 0.000 1.279 84 A HN 2.218 nan 8.150 nan 0.000 0.423 85 V N -2.088 117.624 119.914 -0.336 0.000 2.876 85 V HA 1.002 5.122 4.120 -0.000 0.000 0.312 85 V C -0.308 175.567 176.094 -0.366 0.000 1.085 85 V CA 0.155 62.325 62.300 -0.217 0.000 0.945 85 V CB 1.261 32.971 31.823 -0.188 0.000 1.017 85 V HN 1.845 nan 8.190 nan 0.000 0.428 86 S N 1.217 116.796 115.700 -0.201 0.000 2.790 86 S HA 0.688 5.158 4.470 -0.000 0.000 0.292 86 S C -0.605 173.973 174.600 -0.036 0.000 1.197 86 S CA -0.153 57.986 58.200 -0.102 0.000 0.851 86 S CB 2.066 65.282 63.200 0.027 0.000 1.217 86 S HN 1.078 nan 8.310 nan 0.000 0.526 87 T N 1.792 116.389 114.554 0.072 0.000 2.743 87 T HA 0.729 5.079 4.350 -0.000 0.000 0.292 87 T C 0.456 175.137 174.700 -0.031 0.000 0.972 87 T CA 0.369 62.473 62.100 0.007 0.000 0.967 87 T CB 0.979 69.847 68.868 -0.000 0.000 0.926 87 T HN 1.005 nan 8.240 nan 0.000 0.459 88 A N 2.520 125.334 122.820 -0.011 0.000 2.076 88 A HA 0.547 4.867 4.320 -0.000 0.000 0.163 88 A C 1.302 178.882 177.584 -0.007 0.000 2.134 88 A CA 0.678 52.708 52.037 -0.012 0.000 1.550 88 A CB -0.907 18.101 19.000 0.014 0.000 1.518 88 A HN 1.551 nan 8.150 nan 0.000 0.301 89 G N 0.544 109.367 108.800 0.038 0.000 2.634 89 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.309 89 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.309 89 G C 0.930 175.798 174.900 -0.054 0.000 1.265 89 G CA 1.722 46.833 45.100 0.018 0.000 0.998 89 G HN 1.207 nan 8.290 nan 0.000 0.551 90 E N -0.018 119.928 120.200 -0.424 0.000 2.072 90 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 90 E C 2.840 179.491 176.600 0.086 0.000 0.985 90 E CA 1.584 57.788 56.400 -0.326 0.000 0.801 90 E CB -0.198 29.078 29.700 -0.706 0.000 0.750 90 E HN 0.606 nan 8.360 nan 0.000 0.452 91 M N 0.031 119.636 119.600 0.008 0.000 2.159 91 M HA -0.048 4.432 4.480 -0.000 0.000 0.263 91 M C 2.398 178.775 176.300 0.130 0.000 1.063 91 M CA 1.434 56.772 55.300 0.063 0.000 1.110 91 M CB -0.342 32.236 32.600 -0.035 0.000 1.374 91 M HN 0.256 nan 8.290 nan 0.000 0.411 92 G N 0.011 108.873 108.800 0.103 0.000 2.418 92 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.217 92 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.217 92 G C 1.525 176.523 174.900 0.164 0.000 1.158 92 G CA 0.993 46.166 45.100 0.121 0.000 0.771 92 G HN 0.472 nan 8.290 nan 0.000 0.545 93 C N -0.135 119.300 119.300 0.224 0.000 2.398 93 C HA -0.073 4.386 4.460 -0.000 0.000 0.276 93 C C 2.412 177.506 174.990 0.173 0.000 1.222 93 C CA 0.798 59.978 59.018 0.270 0.000 1.746 93 C CB -1.327 26.674 27.740 0.435 0.000 2.039 93 C HN 0.486 nan 8.230 nan 0.000 0.470 94 F N 1.589 121.487 119.950 -0.086 0.000 2.043 94 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 94 F C 2.207 177.858 175.800 -0.247 0.000 1.121 94 F CA 1.947 59.597 58.000 -0.583 0.000 1.199 94 F CB -0.372 38.299 39.000 -0.548 0.000 0.968 94 F HN 0.143 nan 8.300 nan 0.000 0.478 95 I N -0.375 120.370 120.570 0.291 0.000 2.194 95 I HA -0.338 3.832 4.170 -0.000 0.000 0.246 95 I C 2.179 178.343 176.117 0.079 0.000 1.093 95 I CA 1.327 62.785 61.300 0.263 0.000 1.355 95 I CB -0.610 37.550 38.000 0.267 0.000 1.046 95 I HN 0.091 nan 8.210 nan 0.000 0.413 96 V N 0.212 120.141 119.914 0.025 0.000 2.346 96 V HA -0.170 3.950 4.120 -0.000 0.000 0.244 96 V C 2.389 178.402 176.094 -0.136 0.000 1.037 96 V CA 1.631 63.919 62.300 -0.020 0.000 1.029 96 V CB -0.528 31.307 31.823 0.019 0.000 0.663 96 V HN 0.377 nan 8.190 nan 0.000 0.454 97 E N 0.044 120.142 120.200 -0.170 0.000 2.158 97 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 97 E C 1.892 178.264 176.600 -0.381 0.000 0.982 97 E CA 0.679 56.931 56.400 -0.246 0.000 0.823 97 E CB -0.015 29.658 29.700 -0.046 0.000 0.766 97 E HN 0.456 nan 8.360 nan 0.000 0.468 98 K N -0.745 119.375 120.400 -0.466 0.000 2.353 98 K HA 0.097 4.417 4.320 -0.000 0.000 0.195 98 K C 1.322 177.778 176.600 -0.240 0.000 1.031 98 K CA 0.318 56.295 56.287 -0.517 0.000 1.079 98 K CB 0.815 32.637 32.500 -1.130 0.000 0.857 98 K HN 0.330 nan 8.250 nan 0.000 0.535 99 H N -0.845 118.088 119.070 -0.229 0.000 1.837 99 H HA 0.226 4.782 4.556 -0.000 0.000 0.168 99 H C 1.598 176.903 175.328 -0.038 0.000 0.966 99 H CA -0.048 55.965 56.048 -0.058 0.000 1.037 99 H CB 0.482 30.322 29.762 0.130 0.000 1.008 99 H HN -0.137 nan 8.280 nan 0.000 0.340 100 L N 2.466 123.675 121.223 -0.023 0.000 2.217 100 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 100 L C 2.248 179.087 176.870 -0.051 0.000 1.107 100 L CA 0.936 55.781 54.840 0.008 0.000 0.783 100 L CB -0.523 41.548 42.059 0.020 0.000 0.919 100 L HN 0.503 nan 8.230 nan 0.000 0.442 101 N N 2.180 120.774 118.700 -0.178 0.000 2.258 101 N HA -0.292 4.448 4.740 -0.000 0.000 0.187 101 N C 1.798 177.179 175.510 -0.215 0.000 1.012 101 N CA 1.811 54.723 53.050 -0.230 0.000 0.870 101 N CB -0.486 37.676 38.487 -0.543 0.000 0.977 101 N HN 0.550 nan 8.380 nan 0.000 0.434 102 R N -0.216 120.073 120.500 -0.352 0.000 2.148 102 R HA -0.012 4.328 4.340 -0.000 0.000 0.223 102 R C 1.121 177.136 176.300 -0.476 0.000 1.088 102 R CA 0.988 56.815 56.100 -0.456 0.000 0.985 102 R CB -0.585 29.360 30.300 -0.591 0.000 0.880 102 R HN 0.152 nan 8.270 nan 0.000 0.451 103 F N 0.635 120.556 119.950 -0.049 0.000 2.664 103 F HA 0.255 4.782 4.527 -0.000 0.000 0.296 103 F C 1.836 177.610 175.800 -0.045 0.000 1.125 103 F CA 0.111 58.083 58.000 -0.046 0.000 1.444 103 F CB -0.042 38.919 39.000 -0.064 0.000 1.114 103 F HN -0.089 nan 8.300 nan 0.000 0.576 104 I N -0.612 120.006 120.570 0.079 0.000 2.499 104 I HA -0.030 4.140 4.170 -0.000 0.000 0.243 104 I C 0.755 176.882 176.117 0.017 0.000 1.085 104 I CA 0.288 61.618 61.300 0.049 0.000 1.422 104 I CB -0.240 37.786 38.000 0.045 0.000 1.165 104 I HN -0.161 nan 8.210 nan 0.000 0.440 105 E N 1.048 121.250 120.200 0.003 0.000 2.414 105 E HA 0.149 4.499 4.350 -0.000 0.000 0.263 105 E C 0.894 177.485 176.600 -0.016 0.000 1.000 105 E CA 0.851 57.252 56.400 0.002 0.000 0.914 105 E CB 0.345 30.061 29.700 0.027 0.000 0.948 105 E HN 0.497 nan 8.360 nan 0.000 0.444 106 G N 2.765 111.549 108.800 -0.027 0.000 2.205 106 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.261 106 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.261 106 G C 0.242 175.126 174.900 -0.027 0.000 0.980 106 G CA 0.074 45.156 45.100 -0.030 0.000 0.632 106 G HN 0.364 nan 8.290 nan 0.000 0.533 107 K N -0.004 120.381 120.400 -0.025 0.000 2.138 107 K HA 0.417 4.737 4.320 -0.000 0.000 0.251 107 K C 0.907 177.474 176.600 -0.055 0.000 1.015 107 K CA -0.217 56.048 56.287 -0.037 0.000 0.917 107 K CB 0.974 33.452 32.500 -0.036 0.000 1.021 107 K HN 0.340 nan 8.250 nan 0.000 0.485 108 C N 1.608 120.863 119.300 -0.075 0.000 2.644 108 C HA 0.018 4.478 4.460 -0.000 0.000 0.417 108 C C 2.362 177.261 174.990 -0.152 0.000 1.304 108 C CA -0.469 58.491 59.018 -0.097 0.000 2.035 108 C CB -0.475 27.203 27.740 -0.103 0.000 2.673 108 C HN 0.621 nan 8.230 nan 0.000 0.602 109 V N 3.573 123.407 119.914 -0.133 0.000 2.828 109 V HA -0.067 4.053 4.120 -0.000 0.000 0.260 109 V C 1.822 177.606 176.094 -0.517 0.000 1.101 109 V CA 2.323 64.521 62.300 -0.170 0.000 1.123 109 V CB -1.308 30.515 31.823 0.002 0.000 0.704 109 V HN 1.035 nan 8.190 nan 0.000 0.493 110 S N -1.158 114.167 115.700 -0.625 0.000 2.575 110 S HA 0.080 4.550 4.470 -0.000 0.000 0.215 110 S C 0.846 175.052 174.600 -0.656 0.000 0.966 110 S CA 0.269 57.823 58.200 -1.077 0.000 0.911 110 S CB -0.342 62.426 63.200 -0.721 0.000 0.780 110 S HN 0.565 nan 8.310 nan 0.000 0.514 111 D N 1.705 121.857 120.400 -0.414 0.000 2.676 111 D HA 0.325 4.965 4.640 -0.000 0.000 0.239 111 D C 1.105 177.251 176.300 -0.256 0.000 1.213 111 D CA -0.057 53.785 54.000 -0.263 0.000 0.835 111 D CB -0.130 40.578 40.800 -0.153 0.000 1.009 111 D HN 0.459 nan 8.370 nan 0.000 0.479 112 I N 0.217 120.547 120.570 -0.400 0.000 2.202 112 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 112 I C 2.240 178.255 176.117 -0.170 0.000 1.091 112 I CA 1.064 62.133 61.300 -0.385 0.000 1.368 112 I CB 0.011 37.527 38.000 -0.807 0.000 1.058 112 I HN -0.046 nan 8.210 nan 0.000 0.410 113 K N 0.251 120.574 120.400 -0.130 0.000 2.155 113 K HA -0.144 4.176 4.320 -0.000 0.000 0.203 113 K C 2.071 178.690 176.600 0.030 0.000 1.052 113 K CA 0.938 57.230 56.287 0.007 0.000 0.948 113 K CB -0.265 32.254 32.500 0.031 0.000 0.728 113 K HN 0.135 nan 8.250 nan 0.000 0.448 114 L N 1.986 123.194 121.223 -0.025 0.000 1.989 114 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 114 L C 1.984 178.843 176.870 -0.018 0.000 1.071 114 L CA 1.603 56.430 54.840 -0.021 0.000 0.749 114 L CB -0.394 41.643 42.059 -0.037 0.000 0.890 114 L HN 0.096 nan 8.230 nan 0.000 0.431 115 I N -1.189 119.371 120.570 -0.017 0.000 2.286 115 I HA -0.330 3.840 4.170 -0.000 0.000 0.248 115 I C 2.590 178.701 176.117 -0.009 0.000 1.115 115 I CA 1.481 62.780 61.300 -0.002 0.000 1.392 115 I CB -0.670 37.335 38.000 0.008 0.000 1.065 115 I HN 0.461 nan 8.210 nan 0.000 0.418 116 H N 0.776 119.809 119.070 -0.061 0.000 2.321 116 H HA -0.232 4.324 4.556 -0.000 0.000 0.300 116 H C 1.803 177.085 175.328 -0.075 0.000 1.087 116 H CA 2.338 58.361 56.048 -0.041 0.000 1.319 116 H CB 0.060 29.831 29.762 0.015 0.000 1.379 116 H HN 0.335 nan 8.280 nan 0.000 0.501 117 D N -0.058 120.325 120.400 -0.028 0.000 2.104 117 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 117 D C 2.397 178.568 176.300 -0.216 0.000 0.994 117 D CA 1.403 55.341 54.000 -0.103 0.000 0.830 117 D CB 0.050 40.831 40.800 -0.031 0.000 0.959 117 D HN 0.463 nan 8.370 nan 0.000 0.452 118 Q N -0.704 118.944 119.800 -0.254 0.000 2.084 118 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 118 Q C 2.371 177.915 176.000 -0.761 0.000 0.978 118 Q CA 1.055 56.561 55.803 -0.494 0.000 0.844 118 Q CB -0.128 28.336 28.738 -0.457 0.000 0.898 118 Q HN 0.464 nan 8.270 nan 0.000 0.426 119 M N 0.186 119.452 119.600 -0.557 0.000 2.117 119 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 119 M C 2.151 178.204 176.300 -0.411 0.000 1.065 119 M CA 1.371 56.377 55.300 -0.490 0.000 1.114 119 M CB -0.262 32.167 32.600 -0.285 0.000 1.361 119 M HN 0.225 nan 8.290 nan 0.000 0.408 120 L N -0.698 120.297 121.223 -0.380 0.000 2.027 120 L HA -0.090 4.250 4.340 -0.000 0.000 0.206 120 L C 2.729 179.468 176.870 -0.218 0.000 1.074 120 L CA 1.339 56.005 54.840 -0.290 0.000 0.745 120 L CB -1.282 40.617 42.059 -0.268 0.000 0.898 120 L HN 0.383 nan 8.230 nan 0.000 0.433 121 G N -0.393 108.277 108.800 -0.216 0.000 2.442 121 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 121 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 121 G C 1.655 176.504 174.900 -0.086 0.000 1.141 121 G CA 0.828 45.847 45.100 -0.135 0.000 0.763 121 G HN 0.474 nan 8.290 nan 0.000 0.554 122 A N 0.147 122.860 122.820 -0.178 0.000 2.123 122 A HA 0.207 4.527 4.320 -0.000 0.000 0.214 122 A C 2.367 180.123 177.584 0.286 0.000 1.152 122 A CA 2.042 54.115 52.037 0.059 0.000 0.728 122 A CB -0.271 18.674 19.000 -0.093 0.000 0.814 122 A HN 0.490 nan 8.150 nan 0.000 0.464 123 T N -4.256 110.276 114.554 -0.037 0.000 3.054 123 T HA 0.170 4.520 4.350 -0.000 0.000 0.255 123 T C 1.622 176.053 174.700 -0.449 0.000 1.035 123 T CA 0.580 62.467 62.100 -0.355 0.000 0.941 123 T CB -0.294 68.224 68.868 -0.585 0.000 1.026 123 T HN 0.245 nan 8.240 nan 0.000 0.533 124 M N 1.621 121.132 119.600 -0.149 0.000 2.192 124 M HA -0.162 4.317 4.480 -0.000 0.000 0.259 124 M C 1.937 178.225 176.300 -0.020 0.000 1.071 124 M CA 1.977 57.227 55.300 -0.083 0.000 1.082 124 M CB -0.310 32.289 32.600 -0.001 0.000 1.373 124 M HN 0.645 nan 8.290 nan 0.000 0.408 125 Y N -0.959 119.369 120.300 0.047 0.000 2.571 125 Y HA -0.115 4.435 4.550 -0.000 0.000 0.294 125 Y C 1.170 177.181 175.900 0.185 0.000 1.141 125 Y CA 0.776 58.943 58.100 0.112 0.000 1.308 125 Y CB -1.014 37.530 38.460 0.141 0.000 1.002 125 Y HN 0.487 nan 8.280 nan 0.000 0.551 126 Y N -1.368 118.636 120.300 -0.494 0.000 2.767 126 Y HA 0.434 4.984 4.550 -0.000 0.000 0.254 126 Y C 1.434 177.209 175.900 -0.210 0.000 1.133 126 Y CA -0.148 57.745 58.100 -0.345 0.000 1.225 126 Y CB -0.384 37.786 38.460 -0.483 0.000 1.312 126 Y HN 0.079 nan 8.280 nan 0.000 0.560 127 S N -0.344 115.090 115.700 -0.443 0.000 2.501 127 S HA 0.237 4.707 4.470 -0.000 0.000 0.220 127 S C 1.807 176.311 174.600 -0.160 0.000 0.997 127 S CA 0.439 58.416 58.200 -0.371 0.000 0.919 127 S CB -0.525 62.458 63.200 -0.360 0.000 0.778 127 S HN 1.105 nan 8.310 nan 0.000 0.523 128 G N 1.087 109.824 108.800 -0.105 0.000 2.321 128 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.287 128 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.287 128 G C 0.574 175.446 174.900 -0.046 0.000 1.018 128 G CA 0.501 45.567 45.100 -0.056 0.000 0.855 128 G HN 1.167 nan 8.290 nan 0.000 0.507 129 S N -3.300 112.372 115.700 -0.047 0.000 3.084 129 S HA 0.025 4.495 4.470 -0.000 0.000 0.277 129 S C 1.763 176.370 174.600 0.012 0.000 1.295 129 S CA 2.063 60.260 58.200 -0.005 0.000 1.170 129 S CB -1.237 61.971 63.200 0.013 0.000 1.412 129 S HN 2.779 nan 8.310 nan 0.000 0.669 130 G N -1.335 107.458 108.800 -0.011 0.000 2.337 130 G HA2 0.593 4.553 3.960 -0.000 0.000 0.298 130 G HA3 0.593 4.553 3.960 -0.000 0.000 0.298 130 G C 0.139 175.023 174.900 -0.027 0.000 1.335 130 G CA 0.753 45.863 45.100 0.016 0.000 0.875 130 G HN 1.739 nan 8.290 nan 0.000 0.579 131 G N -1.150 107.632 108.800 -0.031 0.000 2.598 131 G HA2 0.138 4.098 3.960 -0.000 0.000 0.244 131 G HA3 0.138 4.098 3.960 -0.000 0.000 0.244 131 G C 1.196 176.039 174.900 -0.096 0.000 1.302 131 G CA 0.617 45.660 45.100 -0.094 0.000 0.903 131 G HN 2.264 nan 8.290 nan 0.000 0.575 132 L N 0.176 121.336 121.223 -0.105 0.000 2.030 132 L HA -0.170 4.170 4.340 -0.000 0.000 0.222 132 L C 3.069 179.914 176.870 -0.043 0.000 1.082 132 L CA 3.501 58.292 54.840 -0.081 0.000 0.785 132 L CB -0.977 41.045 42.059 -0.061 0.000 0.895 132 L HN 0.926 nan 8.230 nan 0.000 0.439 133 V N -0.968 118.917 119.914 -0.047 0.000 2.358 133 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 133 V C 2.507 178.564 176.094 -0.061 0.000 1.047 133 V CA 2.021 64.283 62.300 -0.063 0.000 1.035 133 V CB -0.622 31.094 31.823 -0.179 0.000 0.658 133 V HN 0.569 nan 8.190 nan 0.000 0.452 134 M N 1.019 120.591 119.600 -0.047 0.000 2.159 134 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 134 M C 1.836 178.176 176.300 0.067 0.000 1.063 134 M CA 1.661 56.966 55.300 0.008 0.000 1.110 134 M CB -0.886 31.741 32.600 0.046 0.000 1.374 134 M HN 0.328 nan 8.290 nan 0.000 0.411 135 N N -0.699 118.036 118.700 0.058 0.000 2.149 135 N HA -0.130 4.609 4.740 -0.000 0.000 0.188 135 N C 1.570 177.132 175.510 0.087 0.000 1.019 135 N CA 2.024 55.138 53.050 0.106 0.000 0.857 135 N CB -0.872 37.609 38.487 -0.009 0.000 0.997 135 N HN 0.432 nan 8.380 nan 0.000 0.426 136 T N 1.398 115.980 114.554 0.047 0.000 2.737 136 T HA 0.073 4.423 4.350 -0.000 0.000 0.265 136 T C 2.077 176.809 174.700 0.053 0.000 1.038 136 T CA 0.531 62.662 62.100 0.052 0.000 1.144 136 T CB -0.158 68.742 68.868 0.053 0.000 0.866 136 T HN 0.151 nan 8.240 nan 0.000 0.434 137 I N 1.406 121.995 120.570 0.032 0.000 2.099 137 I HA -0.230 3.940 4.170 -0.000 0.000 0.239 137 I C 2.734 178.916 176.117 0.107 0.000 1.066 137 I CA 1.171 62.489 61.300 0.031 0.000 1.324 137 I CB -0.574 37.404 38.000 -0.036 0.000 1.037 137 I HN 0.204 nan 8.210 nan 0.000 0.401 138 S N 0.053 115.833 115.700 0.134 0.000 2.381 138 S HA -0.328 4.142 4.470 -0.000 0.000 0.230 138 S C 2.174 176.830 174.600 0.092 0.000 1.052 138 S CA 1.834 60.126 58.200 0.152 0.000 1.068 138 S CB -0.958 62.341 63.200 0.164 0.000 0.918 138 S HN 0.602 nan 8.310 nan 0.000 0.448 139 C N 1.356 120.690 119.300 0.057 0.000 2.413 139 C HA -0.048 4.412 4.460 -0.000 0.000 0.276 139 C C 2.658 177.680 174.990 0.054 0.000 1.248 139 C CA 0.908 59.928 59.018 0.003 0.000 1.742 139 C CB -1.372 26.381 27.740 0.021 0.000 2.017 139 C HN 0.444 nan 8.230 nan 0.000 0.481 140 V N 0.619 120.587 119.914 0.090 0.000 2.295 140 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 140 V C 2.177 178.356 176.094 0.141 0.000 1.049 140 V CA 2.600 64.965 62.300 0.109 0.000 1.024 140 V CB -0.923 30.954 31.823 0.089 0.000 0.648 140 V HN 0.580 nan 8.190 nan 0.000 0.447 141 D N -0.023 120.487 120.400 0.183 0.000 2.133 141 D HA -0.205 4.434 4.640 -0.000 0.000 0.195 141 D C 2.021 178.527 176.300 0.344 0.000 0.997 141 D CA 1.601 55.753 54.000 0.253 0.000 0.840 141 D CB -0.152 40.841 40.800 0.322 0.000 0.947 141 D HN 0.385 nan 8.370 nan 0.000 0.452 142 L N -0.192 121.199 121.223 0.279 0.000 2.093 142 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 142 L C 2.601 179.703 176.870 0.387 0.000 1.085 142 L CA 0.955 55.994 54.840 0.332 0.000 0.755 142 L CB -0.498 41.500 42.059 -0.103 0.000 0.904 142 L HN 0.090 nan 8.230 nan 0.000 0.435 143 A N 0.312 123.263 122.820 0.218 0.000 1.902 143 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 143 A C 2.247 179.978 177.584 0.245 0.000 1.181 143 A CA 1.430 53.607 52.037 0.233 0.000 0.623 143 A CB -0.692 18.431 19.000 0.204 0.000 0.818 143 A HN 0.344 nan 8.150 nan 0.000 0.443 144 L N -2.672 118.660 121.223 0.182 0.000 2.017 144 L HA -0.233 4.106 4.340 -0.000 0.000 0.208 144 L C 2.627 179.547 176.870 0.082 0.000 1.073 144 L CA 1.575 56.453 54.840 0.063 0.000 0.745 144 L CB -0.596 41.419 42.059 -0.073 0.000 0.894 144 L HN 0.601 nan 8.230 nan 0.000 0.432 145 W N 0.520 121.942 121.300 0.203 0.000 2.363 145 W HA -0.231 4.429 4.660 -0.000 0.000 0.296 145 W C 2.428 178.976 176.519 0.049 0.000 1.212 145 W CA 1.336 58.780 57.345 0.164 0.000 1.260 145 W CB -0.276 29.285 29.460 0.168 0.000 1.131 145 W HN 0.228 nan 8.180 nan 0.000 0.530 146 D N 0.026 120.643 120.400 0.362 0.000 2.097 146 D HA -0.203 4.437 4.640 -0.000 0.000 0.195 146 D C 2.032 178.434 176.300 0.170 0.000 0.989 146 D CA 1.380 55.512 54.000 0.221 0.000 0.827 146 D CB -0.393 40.626 40.800 0.365 0.000 0.966 146 D HN -0.022 nan 8.370 nan 0.000 0.456 147 L N -0.275 121.075 121.223 0.211 0.000 2.017 147 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 147 L C 2.067 179.055 176.870 0.197 0.000 1.073 147 L CA 1.612 56.563 54.840 0.186 0.000 0.745 147 L CB -1.109 41.053 42.059 0.170 0.000 0.894 147 L HN 0.088 nan 8.230 nan 0.000 0.432 148 F N 0.706 120.656 119.950 -0.001 0.000 2.095 148 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 148 F C 2.251 178.048 175.800 -0.005 0.000 1.104 148 F CA 1.559 59.538 58.000 -0.035 0.000 1.232 148 F CB -1.209 37.717 39.000 -0.123 0.000 0.987 148 F HN 0.156 nan 8.300 nan 0.000 0.475 149 G N -0.195 108.573 108.800 -0.053 0.000 2.422 149 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 149 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 149 G C 1.817 176.649 174.900 -0.114 0.000 1.146 149 G CA 0.704 45.685 45.100 -0.197 0.000 0.769 149 G HN 0.360 nan 8.290 nan 0.000 0.547 150 K N -0.197 120.193 120.400 -0.016 0.000 2.148 150 K HA 0.057 4.377 4.320 -0.000 0.000 0.204 150 K C 2.527 179.137 176.600 0.017 0.000 1.050 150 K CA 0.662 56.960 56.287 0.019 0.000 0.942 150 K CB -0.068 32.479 32.500 0.077 0.000 0.724 150 K HN 0.213 nan 8.250 nan 0.000 0.446 151 V N 0.615 120.548 119.914 0.032 0.000 2.323 151 V HA -0.181 3.939 4.120 -0.000 0.000 0.244 151 V C 2.112 178.197 176.094 -0.014 0.000 1.041 151 V CA 1.353 63.677 62.300 0.041 0.000 1.025 151 V CB -0.088 31.799 31.823 0.108 0.000 0.656 151 V HN 0.060 nan 8.190 nan 0.000 0.451 152 V N 0.224 120.077 119.914 -0.102 0.000 2.548 152 V HA 0.109 4.229 4.120 -0.000 0.000 0.249 152 V C 1.740 177.766 176.094 -0.113 0.000 1.055 152 V CA 1.547 63.754 62.300 -0.156 0.000 1.065 152 V CB -0.805 30.797 31.823 -0.368 0.000 0.681 152 V HN 0.806 nan 8.190 nan 0.000 0.462 153 G N 0.223 108.962 108.800 -0.101 0.000 2.203 153 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.231 153 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.231 153 G C -0.320 174.521 174.900 -0.098 0.000 1.058 153 G CA 0.138 45.195 45.100 -0.072 0.000 0.781 153 G HN 0.399 nan 8.290 nan 0.000 0.496 154 L N 0.251 121.388 121.223 -0.144 0.000 2.370 154 L HA 0.566 4.906 4.340 -0.000 0.000 0.266 154 L C -2.062 174.704 176.870 -0.172 0.000 1.002 154 L CA -2.651 52.087 54.840 -0.170 0.000 0.818 154 L CB 2.761 44.693 42.059 -0.213 0.000 1.325 154 L HN -0.101 nan 8.230 nan 0.000 0.418 155 P HA 0.036 nan 4.420 nan 0.000 0.271 155 P C 0.882 178.079 177.300 -0.172 0.000 1.218 155 P CA -0.246 62.791 63.100 -0.105 0.000 0.780 155 P CB 1.043 32.719 31.700 -0.039 0.000 0.901 156 V N 2.312 122.096 119.914 -0.216 0.000 2.380 156 V HA -0.289 3.831 4.120 -0.000 0.000 0.251 156 V C 2.313 178.382 176.094 -0.042 0.000 1.063 156 V CA 2.436 64.580 62.300 -0.260 0.000 1.055 156 V CB -1.842 29.546 31.823 -0.725 0.000 0.657 156 V HN 0.641 nan 8.190 nan 0.000 0.455 157 Y N 1.033 121.434 120.300 0.169 0.000 2.333 157 Y HA -0.131 4.419 4.550 -0.000 0.000 0.290 157 Y C 2.203 178.070 175.900 -0.055 0.000 1.144 157 Y CA 1.385 59.473 58.100 -0.020 0.000 1.228 157 Y CB -0.674 37.706 38.460 -0.134 0.000 0.985 157 Y HN 0.127 nan 8.280 nan 0.000 0.542 158 K N 0.738 120.797 120.400 -0.569 0.000 2.103 158 K HA 0.018 4.338 4.320 -0.000 0.000 0.204 158 K C 2.003 178.495 176.600 -0.179 0.000 1.052 158 K CA 1.302 57.344 56.287 -0.408 0.000 0.945 158 K CB -0.209 31.993 32.500 -0.497 0.000 0.722 158 K HN 0.362 nan 8.250 nan 0.000 0.443 159 L N 1.035 122.169 121.223 -0.149 0.000 2.127 159 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 159 L C 2.089 178.965 176.870 0.010 0.000 1.089 159 L CA 1.019 55.833 54.840 -0.044 0.000 0.757 159 L CB -0.390 41.690 42.059 0.034 0.000 0.899 159 L HN 0.196 nan 8.230 nan 0.000 0.434 160 L N -0.419 120.776 121.223 -0.048 0.000 2.551 160 L HA -0.018 4.322 4.340 -0.000 0.000 0.228 160 L C 1.396 178.276 176.870 0.017 0.000 1.153 160 L CA 0.790 55.608 54.840 -0.036 0.000 0.851 160 L CB -0.440 41.568 42.059 -0.086 0.000 0.959 160 L HN 0.566 nan 8.230 nan 0.000 0.451 161 G N -0.806 108.000 108.800 0.011 0.000 2.154 161 G HA2 0.006 3.966 3.960 -0.000 0.000 0.186 161 G HA3 0.006 3.966 3.960 -0.000 0.000 0.186 161 G C 0.505 175.427 174.900 0.037 0.000 1.000 161 G CA -0.221 44.895 45.100 0.026 0.000 0.664 161 G HN 0.784 nan 8.290 nan 0.000 0.513 162 G N -0.996 107.836 108.800 0.053 0.000 2.730 162 G HA2 0.466 4.426 3.960 -0.000 0.000 0.686 162 G HA3 0.466 4.426 3.960 -0.000 0.000 0.686 162 G C 0.362 175.363 174.900 0.168 0.000 1.343 162 G CA 0.770 45.945 45.100 0.125 0.000 0.826 162 G HN 2.163 nan 8.290 nan 0.000 0.582 163 A N -0.653 122.299 122.820 0.220 0.000 2.445 163 A HA 0.691 5.011 4.320 -0.000 0.000 0.242 163 A C 1.627 179.198 177.584 -0.022 0.000 1.075 163 A CA 0.815 52.843 52.037 -0.014 0.000 0.777 163 A CB 0.843 19.739 19.000 -0.173 0.000 1.013 163 A HN 2.373 nan 8.150 nan 0.000 0.493 164 V N -0.789 119.088 119.914 -0.061 0.000 3.276 164 V HA 0.463 4.583 4.120 -0.000 0.000 0.319 164 V C 0.181 176.239 176.094 -0.060 0.000 1.427 164 V CA 0.280 62.558 62.300 -0.037 0.000 1.102 164 V CB -1.618 30.201 31.823 -0.008 0.000 1.020 164 V HN 1.045 nan 8.190 nan 0.000 0.456 165 R N -1.998 118.438 120.500 -0.106 0.000 2.690 165 R HA 0.501 4.841 4.340 -0.000 0.000 0.269 165 R C -1.067 175.120 176.300 -0.188 0.000 1.037 165 R CA -0.498 55.529 56.100 -0.120 0.000 0.877 165 R CB 0.784 31.016 30.300 -0.114 0.000 1.255 165 R HN -0.054 nan 8.270 nan 0.000 0.467 166 D N 0.356 120.639 120.400 -0.195 0.000 2.354 166 D HA 0.017 4.657 4.640 -0.000 0.000 0.209 166 D C -0.274 175.733 176.300 -0.488 0.000 1.015 166 D CA 0.982 54.798 54.000 -0.308 0.000 0.867 166 D CB 0.522 41.197 40.800 -0.208 0.000 0.933 166 D HN 0.578 nan 8.370 nan 0.000 0.520 167 E N -0.335 119.668 120.200 -0.328 0.000 2.407 167 E HA 0.406 4.756 4.350 -0.000 0.000 0.279 167 E C -1.161 175.297 176.600 -0.237 0.000 1.012 167 E CA -0.773 55.448 56.400 -0.298 0.000 0.800 167 E CB 1.281 30.870 29.700 -0.185 0.000 1.276 167 E HN -0.178 nan 8.360 nan 0.000 0.452 168 I N 1.815 122.239 120.570 -0.244 0.000 2.331 168 I HA 0.180 4.350 4.170 -0.000 0.000 0.292 168 I C 0.034 175.961 176.117 -0.316 0.000 0.998 168 I CA -0.578 60.520 61.300 -0.337 0.000 1.267 168 I CB 1.381 39.089 38.000 -0.487 0.000 1.386 168 I HN 0.358 nan 8.210 nan 0.000 0.476 169 Q N 5.293 124.921 119.800 -0.286 0.000 2.241 169 Q HA 0.535 4.875 4.340 -0.000 0.000 0.254 169 Q C -1.373 174.487 176.000 -0.234 0.000 0.917 169 Q CA -0.402 55.308 55.803 -0.154 0.000 0.919 169 Q CB 1.942 30.645 28.738 -0.058 0.000 1.237 169 Q HN 0.422 nan 8.270 nan 0.000 0.434 170 F N 1.319 121.337 119.950 0.114 0.000 2.532 170 F HA 0.353 4.880 4.527 -0.000 0.000 0.321 170 F C -0.304 175.725 175.800 0.381 0.000 1.089 170 F CA -1.041 57.117 58.000 0.263 0.000 0.926 170 F CB 1.102 40.301 39.000 0.333 0.000 1.168 170 F HN 0.467 nan 8.300 nan 0.000 0.459 171 Y N 1.046 121.611 120.300 0.442 0.000 2.432 171 Y HA 0.865 5.414 4.550 -0.000 0.000 0.322 171 Y C -0.673 175.320 175.900 0.154 0.000 1.246 171 Y CA -1.554 56.682 58.100 0.227 0.000 1.268 171 Y CB 0.693 39.201 38.460 0.081 0.000 1.276 171 Y HN 0.646 nan 8.280 nan 0.000 0.499 172 A N 1.470 124.248 122.820 -0.069 0.000 2.330 172 A HA 0.641 4.960 4.320 -0.000 0.000 0.327 172 A C -0.772 176.750 177.584 -0.102 0.000 1.155 172 A CA -0.798 50.993 52.037 -0.409 0.000 0.803 172 A CB 0.692 19.099 19.000 -0.987 0.000 1.208 172 A HN 0.797 nan 8.150 nan 0.000 0.477 173 T N 1.413 115.883 114.554 -0.140 0.000 2.749 173 T HA 0.722 5.072 4.350 -0.000 0.000 0.287 173 T C 0.367 174.863 174.700 -0.340 0.000 0.970 173 T CA 0.445 62.513 62.100 -0.054 0.000 0.980 173 T CB 1.194 70.116 68.868 0.090 0.000 0.924 173 T HN 1.633 nan 8.240 nan 0.000 0.456 174 G N 0.857 109.295 108.800 -0.603 0.000 2.315 174 G HA2 0.482 4.442 3.960 -0.000 0.000 0.294 174 G HA3 0.482 4.442 3.960 -0.000 0.000 0.294 174 G C 0.227 174.619 174.900 -0.846 0.000 1.300 174 G CA -0.166 44.019 45.100 -1.525 0.000 0.843 174 G HN 0.632 nan 8.290 nan 0.000 0.527 175 A N -0.784 121.534 122.820 -0.837 0.000 2.208 175 A HA 0.345 4.665 4.320 -0.000 0.000 0.209 175 A C 1.174 178.664 177.584 -0.157 0.000 1.161 175 A CA 0.895 52.797 52.037 -0.224 0.000 0.782 175 A CB -0.077 18.933 19.000 0.017 0.000 0.816 175 A HN 0.278 nan 8.150 nan 0.000 0.477 176 R N -0.628 119.733 120.500 -0.231 0.000 2.748 176 R HA 0.235 4.575 4.340 -0.000 0.000 0.283 176 R C -2.466 173.783 176.300 -0.085 0.000 1.507 176 R CA -1.921 54.102 56.100 -0.127 0.000 1.666 176 R CB -0.022 30.209 30.300 -0.116 0.000 1.237 176 R HN 0.163 nan 8.270 nan 0.000 0.633 177 P HA -0.225 nan 4.420 nan 0.000 0.216 177 P C 0.980 178.242 177.300 -0.064 0.000 1.154 177 P CA 1.513 64.680 63.100 0.111 0.000 0.865 177 P CB 0.291 32.122 31.700 0.218 0.000 0.789 178 D N -0.044 120.282 120.400 -0.124 0.000 2.104 178 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 178 D C 1.940 178.135 176.300 -0.175 0.000 0.994 178 D CA 1.397 55.275 54.000 -0.204 0.000 0.830 178 D CB -1.312 39.408 40.800 -0.132 0.000 0.959 178 D HN 0.201 nan 8.370 nan 0.000 0.452 179 L N 0.400 121.563 121.223 -0.101 0.000 2.083 179 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 179 L C 2.889 179.753 176.870 -0.009 0.000 1.083 179 L CA 1.232 56.038 54.840 -0.058 0.000 0.752 179 L CB -0.637 41.398 42.059 -0.041 0.000 0.899 179 L HN 0.091 nan 8.230 nan 0.000 0.433 180 A N 0.222 123.051 122.820 0.015 0.000 1.933 180 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 180 A C 2.420 180.151 177.584 0.246 0.000 1.175 180 A CA 1.881 54.035 52.037 0.194 0.000 0.628 180 A CB -0.433 18.638 19.000 0.119 0.000 0.814 180 A HN 0.332 nan 8.150 nan 0.000 0.444 181 K N -0.031 120.268 120.400 -0.167 0.000 2.063 181 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 181 K C 1.802 178.322 176.600 -0.132 0.000 1.048 181 K CA 1.806 57.842 56.287 -0.418 0.000 0.928 181 K CB -0.185 31.708 32.500 -1.012 0.000 0.713 181 K HN 0.645 nan 8.250 nan 0.000 0.442 182 E N 0.012 120.144 120.200 -0.113 0.000 2.204 182 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 182 E C 1.812 178.393 176.600 -0.031 0.000 0.989 182 E CA 1.133 57.490 56.400 -0.071 0.000 0.824 182 E CB -0.034 29.626 29.700 -0.066 0.000 0.756 182 E HN 0.392 nan 8.360 nan 0.000 0.477 183 M N -0.685 118.934 119.600 0.032 0.000 2.619 183 M HA 0.082 4.562 4.480 -0.000 0.000 0.251 183 M C 1.185 177.397 176.300 -0.147 0.000 1.106 183 M CA 0.925 56.222 55.300 -0.004 0.000 1.086 183 M CB 0.546 33.221 32.600 0.125 0.000 1.465 183 M HN 0.300 nan 8.290 nan 0.000 0.506 184 G N 0.036 108.796 108.800 -0.067 0.000 2.163 184 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.213 184 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.213 184 G C -0.048 174.775 174.900 -0.129 0.000 0.991 184 G CA -0.734 44.288 45.100 -0.129 0.000 0.653 184 G HN 0.313 nan 8.290 nan 0.000 0.518 185 F N 0.543 120.545 119.950 0.086 0.000 2.440 185 F HA 0.461 4.988 4.527 -0.000 0.000 0.323 185 F C 2.198 178.066 175.800 0.113 0.000 1.192 185 F CA 0.076 58.150 58.000 0.123 0.000 1.252 185 F CB 0.510 39.621 39.000 0.186 0.000 1.214 185 F HN 0.125 nan 8.300 nan 0.000 0.578 186 I N -1.025 119.591 120.570 0.077 0.000 3.578 186 I HA 0.442 4.612 4.170 -0.000 0.000 0.295 186 I C 0.595 176.147 176.117 -0.942 0.000 1.280 186 I CA 0.483 61.535 61.300 -0.413 0.000 1.347 186 I CB -0.529 37.042 38.000 -0.715 0.000 1.051 186 I HN 0.474 nan 8.210 nan 0.000 0.460 187 G N -0.028 108.241 108.800 -0.885 0.000 2.523 187 G HA2 0.537 4.497 3.960 -0.000 0.000 0.291 187 G HA3 0.537 4.497 3.960 -0.000 0.000 0.291 187 G C -1.477 173.025 174.900 -0.662 0.000 1.450 187 G CA -0.220 44.070 45.100 -1.349 0.000 0.790 187 G HN 0.286 nan 8.290 nan 0.000 0.496 188 G N -0.402 108.141 108.800 -0.428 0.000 2.662 188 G HA2 0.602 4.562 3.960 -0.000 0.000 0.302 188 G HA3 0.602 4.562 3.960 -0.000 0.000 0.302 188 G C -1.183 173.662 174.900 -0.091 0.000 1.389 188 G CA -0.617 44.476 45.100 -0.011 0.000 0.998 188 G HN 0.569 nan 8.290 nan 0.000 0.502 189 K N 2.436 122.826 120.400 -0.016 0.000 2.307 189 K HA 0.636 4.955 4.320 -0.000 0.000 0.263 189 K C -0.190 176.413 176.600 0.004 0.000 0.973 189 K CA -0.578 55.671 56.287 -0.063 0.000 0.846 189 K CB 1.089 33.632 32.500 0.071 0.000 1.100 189 K HN 0.445 nan 8.250 nan 0.000 0.438 190 M N 5.367 124.971 119.600 0.006 0.000 2.537 190 M HA 0.440 4.920 4.480 -0.000 0.000 0.324 190 M C -2.199 174.168 176.300 0.112 0.000 1.187 190 M CA -2.220 53.108 55.300 0.045 0.000 0.993 190 M CB 1.926 34.562 32.600 0.061 0.000 1.666 190 M HN 0.488 nan 8.290 nan 0.000 0.461 191 P HA 0.183 nan 4.420 nan 0.000 0.281 191 P C -0.879 176.388 177.300 -0.055 0.000 1.249 191 P CA -0.391 62.759 63.100 0.083 0.000 0.810 191 P CB 0.597 32.342 31.700 0.074 0.000 1.008 192 T N -1.280 113.277 114.554 0.006 0.000 2.904 192 T HA 0.222 4.572 4.350 -0.000 0.000 0.290 192 T C 0.862 175.445 174.700 -0.195 0.000 1.018 192 T CA -0.230 61.892 62.100 0.037 0.000 1.075 192 T CB 0.374 69.354 68.868 0.187 0.000 0.986 192 T HN 0.415 nan 8.240 nan 0.000 0.523 193 H N 0.005 119.083 119.070 0.013 0.000 2.874 193 H HA 0.210 4.766 4.556 -0.000 0.000 0.264 193 H C -0.523 174.477 175.328 -0.546 0.000 1.007 193 H CA -0.225 55.656 56.048 -0.278 0.000 1.207 193 H CB 0.452 29.911 29.762 -0.505 0.000 1.487 193 H HN 0.620 nan 8.280 nan 0.000 0.505 194 W N 0.407 121.876 121.300 0.281 0.000 2.799 194 W HA 0.569 5.229 4.660 -0.000 0.000 0.349 194 W C 0.410 176.927 176.519 -0.003 0.000 1.100 194 W CA -0.814 56.626 57.345 0.159 0.000 1.174 194 W CB 1.333 30.879 29.460 0.143 0.000 1.427 194 W HN -0.035 nan 8.180 nan 0.000 0.547 195 G N -0.077 108.641 108.800 -0.135 0.000 3.105 195 G HA2 0.496 4.455 3.960 -0.000 0.000 0.277 195 G HA3 0.496 4.455 3.960 -0.000 0.000 0.277 195 G C -2.473 171.775 174.900 -1.087 0.000 1.375 195 G CA -1.328 43.437 45.100 -0.559 0.000 0.962 195 G HN 0.132 nan 8.290 nan 0.000 0.541 196 P HA -0.160 nan 4.420 nan 0.000 0.216 196 P C 1.499 178.636 177.300 -0.272 0.000 1.150 196 P CA 1.680 64.344 63.100 -0.727 0.000 0.843 196 P CB -0.072 31.458 31.700 -0.284 0.000 0.787 197 H N -1.814 117.170 119.070 -0.144 0.000 2.521 197 H HA 0.003 4.559 4.556 -0.000 0.000 0.286 197 H C 0.744 176.091 175.328 0.032 0.000 1.034 197 H CA 0.959 56.983 56.048 -0.040 0.000 1.278 197 H CB -0.888 28.846 29.762 -0.047 0.000 1.386 197 H HN 0.200 nan 8.280 nan 0.000 0.567 198 D N 0.973 121.196 120.400 -0.294 0.000 2.348 198 D HA 0.098 4.738 4.640 -0.000 0.000 0.211 198 D C 1.571 177.892 176.300 0.036 0.000 0.998 198 D CA 0.919 54.881 54.000 -0.064 0.000 0.873 198 D CB 0.410 41.215 40.800 0.009 0.000 0.925 198 D HN 0.588 nan 8.370 nan 0.000 0.524 199 G N 2.001 110.874 108.800 0.120 0.000 2.566 199 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.280 199 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.280 199 G C 0.613 175.618 174.900 0.175 0.000 1.225 199 G CA 0.371 45.578 45.100 0.180 0.000 0.966 199 G HN 0.142 nan 8.290 nan 0.000 0.560 200 D N 0.697 121.137 120.400 0.066 0.000 2.178 200 D HA 0.032 4.672 4.640 -0.000 0.000 0.202 200 D C 2.781 179.069 176.300 -0.020 0.000 0.974 200 D CA 1.793 55.802 54.000 0.014 0.000 0.841 200 D CB -0.511 40.288 40.800 -0.002 0.000 0.953 200 D HN 0.721 nan 8.370 nan 0.000 0.478 201 A N 1.191 123.980 122.820 -0.052 0.000 1.902 201 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 201 A C 2.407 179.859 177.584 -0.219 0.000 1.181 201 A CA 2.031 53.978 52.037 -0.149 0.000 0.623 201 A CB -1.026 17.855 19.000 -0.200 0.000 0.818 201 A HN 0.303 nan 8.150 nan 0.000 0.443 202 G N -0.053 108.679 108.800 -0.114 0.000 2.402 202 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.216 202 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.216 202 G C 1.411 176.399 174.900 0.146 0.000 1.162 202 G CA 1.036 46.133 45.100 -0.006 0.000 0.777 202 G HN 0.341 nan 8.290 nan 0.000 0.539 203 I N 0.998 121.630 120.570 0.103 0.000 2.127 203 I HA -0.141 4.029 4.170 -0.000 0.000 0.241 203 I C 2.670 178.800 176.117 0.022 0.000 1.075 203 I CA 1.299 62.593 61.300 -0.010 0.000 1.334 203 I CB -0.946 36.983 38.000 -0.118 0.000 1.040 203 I HN 0.229 nan 8.210 nan 0.000 0.405 204 R N 1.369 121.860 120.500 -0.014 0.000 2.096 204 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 204 R C 2.223 178.519 176.300 -0.007 0.000 1.127 204 R CA 1.419 57.512 56.100 -0.011 0.000 0.968 204 R CB 0.017 30.295 30.300 -0.037 0.000 0.861 204 R HN 0.349 nan 8.270 nan 0.000 0.440 205 K N 0.022 120.392 120.400 -0.050 0.000 2.025 205 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 205 K C 1.735 178.437 176.600 0.169 0.000 1.049 205 K CA 1.473 57.761 56.287 0.001 0.000 0.933 205 K CB -0.060 32.334 32.500 -0.176 0.000 0.714 205 K HN 0.192 nan 8.250 nan 0.000 0.438 206 D N 0.643 121.206 120.400 0.273 0.000 2.183 206 D HA -0.069 4.571 4.640 -0.000 0.000 0.203 206 D C 1.777 178.173 176.300 0.161 0.000 0.969 206 D CA 0.903 55.079 54.000 0.293 0.000 0.842 206 D CB 0.028 41.042 40.800 0.357 0.000 0.957 206 D HN 0.184 nan 8.370 nan 0.000 0.484 207 A N 0.953 123.846 122.820 0.121 0.000 1.930 207 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 207 A C 2.283 179.857 177.584 -0.016 0.000 1.175 207 A CA 1.726 53.825 52.037 0.104 0.000 0.627 207 A CB -0.418 18.676 19.000 0.156 0.000 0.815 207 A HN 0.215 nan 8.150 nan 0.000 0.443 208 A N -0.529 122.284 122.820 -0.012 0.000 1.969 208 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 208 A C 2.220 179.745 177.584 -0.097 0.000 1.169 208 A CA 1.677 53.665 52.037 -0.081 0.000 0.635 208 A CB -0.523 18.459 19.000 -0.031 0.000 0.810 208 A HN 0.627 nan 8.150 nan 0.000 0.445 209 M N -0.228 119.364 119.600 -0.013 0.000 2.086 209 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 209 M C 1.848 178.118 176.300 -0.050 0.000 1.067 209 M CA 2.049 57.353 55.300 0.006 0.000 1.116 209 M CB -0.221 32.442 32.600 0.105 0.000 1.348 209 M HN 0.190 nan 8.290 nan 0.000 0.407 210 V N 0.987 120.861 119.914 -0.067 0.000 2.343 210 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 210 V C 2.750 178.657 176.094 -0.311 0.000 1.051 210 V CA 1.887 64.124 62.300 -0.104 0.000 1.036 210 V CB -1.491 30.326 31.823 -0.010 0.000 0.654 210 V HN 0.668 nan 8.190 nan 0.000 0.451 211 A N 0.195 122.616 122.820 -0.666 0.000 1.908 211 A HA -0.322 3.997 4.320 -0.000 0.000 0.218 211 A C 2.041 179.371 177.584 -0.422 0.000 1.181 211 A CA 2.316 53.714 52.037 -1.064 0.000 0.627 211 A CB -0.745 17.542 19.000 -1.187 0.000 0.818 211 A HN 0.626 nan 8.150 nan 0.000 0.445 212 D N -1.102 119.143 120.400 -0.258 0.000 2.097 212 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 212 D C 1.940 178.185 176.300 -0.092 0.000 0.989 212 D CA 1.629 55.549 54.000 -0.133 0.000 0.827 212 D CB -0.135 40.611 40.800 -0.089 0.000 0.966 212 D HN 0.252 nan 8.370 nan 0.000 0.456 213 M N -0.054 119.499 119.600 -0.078 0.000 2.229 213 M HA -0.026 4.454 4.480 -0.000 0.000 0.264 213 M C 2.217 178.512 176.300 -0.008 0.000 1.063 213 M CA 0.838 56.120 55.300 -0.031 0.000 1.114 213 M CB -0.820 31.785 32.600 0.008 0.000 1.387 213 M HN 0.047 nan 8.290 nan 0.000 0.420 214 R N 1.081 121.566 120.500 -0.025 0.000 2.081 214 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 214 R C 2.007 178.321 176.300 0.024 0.000 1.131 214 R CA 1.587 57.708 56.100 0.035 0.000 0.960 214 R CB -0.614 29.726 30.300 0.067 0.000 0.856 214 R HN 0.343 nan 8.270 nan 0.000 0.436 215 E N 0.793 120.982 120.200 -0.018 0.000 2.072 215 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 215 E C 1.386 177.974 176.600 -0.021 0.000 0.985 215 E CA 1.350 57.743 56.400 -0.011 0.000 0.801 215 E CB 0.062 29.744 29.700 -0.029 0.000 0.750 215 E HN 0.395 nan 8.360 nan 0.000 0.452 216 K N -0.702 119.675 120.400 -0.039 0.000 2.155 216 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 216 K C 2.066 178.615 176.600 -0.084 0.000 1.052 216 K CA 1.124 57.375 56.287 -0.060 0.000 0.948 216 K CB 0.120 32.578 32.500 -0.070 0.000 0.728 216 K HN 0.179 nan 8.250 nan 0.000 0.448 217 C N -0.074 119.186 119.300 -0.067 0.000 2.912 217 C HA 0.307 4.767 4.460 -0.000 0.000 0.274 217 C C 1.014 175.988 174.990 -0.026 0.000 1.248 217 C CA -0.048 58.894 59.018 -0.127 0.000 1.694 217 C CB -0.530 27.149 27.740 -0.102 0.000 2.024 217 C HN 0.718 nan 8.230 nan 0.000 0.605 218 G N 2.091 110.906 108.800 0.025 0.000 2.782 218 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.228 218 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.228 218 G C -1.680 173.286 174.900 0.109 0.000 1.372 218 G CA 0.012 45.145 45.100 0.055 0.000 0.862 218 G HN 0.084 nan 8.290 nan 0.000 0.547 219 P HA 0.119 nan 4.420 nan 0.000 0.224 219 P C 0.602 177.990 177.300 0.147 0.000 1.157 219 P CA 1.554 64.722 63.100 0.114 0.000 0.799 219 P CB 0.233 31.983 31.700 0.084 0.000 0.809 220 D N -1.328 119.163 120.400 0.152 0.000 2.366 220 D HA 0.066 4.706 4.640 -0.000 0.000 0.205 220 D C 0.264 176.667 176.300 0.172 0.000 1.022 220 D CA -0.117 53.979 54.000 0.161 0.000 0.868 220 D CB -0.363 40.500 40.800 0.104 0.000 0.953 220 D HN 0.128 nan 8.370 nan 0.000 0.514 221 F N 1.879 121.838 119.950 0.015 0.000 2.467 221 F HA 0.175 4.702 4.527 -0.000 0.000 0.362 221 F C -0.029 175.828 175.800 0.095 0.000 1.090 221 F CA -1.048 56.925 58.000 -0.045 0.000 1.202 221 F CB 0.427 39.407 39.000 -0.034 0.000 1.113 221 F HN -0.189 nan 8.300 nan 0.000 0.541 222 W N 7.385 128.322 121.300 -0.605 0.000 2.170 222 W HA 0.429 5.089 4.660 -0.000 0.000 0.336 222 W C -0.785 175.425 176.519 -0.516 0.000 1.283 222 W CA -1.047 56.002 57.345 -0.493 0.000 1.224 222 W CB 0.039 29.151 29.460 -0.580 0.000 1.132 222 W HN 0.339 nan 8.180 nan 0.000 0.571 223 L N 3.262 124.413 121.223 -0.120 0.000 2.381 223 L HA 0.568 4.908 4.340 -0.000 0.000 0.268 223 L C -0.403 176.269 176.870 -0.331 0.000 0.997 223 L CA -1.028 53.715 54.840 -0.161 0.000 0.818 223 L CB 1.574 43.626 42.059 -0.012 0.000 1.310 223 L HN 0.197 nan 8.230 nan 0.000 0.416 224 M N 3.234 122.587 119.600 -0.411 0.000 2.575 224 M HA 0.592 5.072 4.480 -0.000 0.000 0.284 224 M C -1.235 174.897 176.300 -0.281 0.000 1.253 224 M CA -0.048 54.885 55.300 -0.612 0.000 0.861 224 M CB 2.545 34.319 32.600 -1.378 0.000 1.733 224 M HN 0.283 nan 8.290 nan 0.000 0.462 225 L N 0.881 122.018 121.223 -0.143 0.000 2.346 225 L HA 0.562 4.901 4.340 -0.000 0.000 0.276 225 L C -0.962 176.003 176.870 0.157 0.000 1.006 225 L CA -0.776 54.088 54.840 0.040 0.000 0.817 225 L CB 1.834 43.954 42.059 0.102 0.000 1.272 225 L HN 0.590 nan 8.230 nan 0.000 0.421 226 D N 1.412 121.943 120.400 0.218 0.000 2.232 226 D HA 0.227 4.867 4.640 -0.000 0.000 0.242 226 D C -0.014 176.476 176.300 0.317 0.000 1.093 226 D CA -0.377 53.820 54.000 0.329 0.000 0.845 226 D CB 1.791 42.819 40.800 0.380 0.000 1.124 226 D HN 0.544 nan 8.370 nan 0.000 0.467 227 C N 3.026 122.534 119.300 0.347 0.000 3.038 227 C HA 0.153 4.613 4.460 -0.000 0.000 0.279 227 C C 0.594 175.818 174.990 0.390 0.000 1.276 227 C CA -0.882 58.327 59.018 0.319 0.000 1.697 227 C CB -1.896 26.011 27.740 0.278 0.000 2.032 227 C HN 0.902 nan 8.230 nan 0.000 0.636 228 W N 2.004 123.431 121.300 0.213 0.000 7.223 228 W HA -0.309 4.351 4.660 -0.000 0.000 0.419 228 W C 0.864 177.455 176.519 0.120 0.000 1.661 228 W CA 0.957 58.425 57.345 0.205 0.000 1.173 228 W CB -1.373 28.194 29.460 0.178 0.000 2.887 228 W HN 0.590 nan 8.180 nan 0.000 1.606 229 M N -0.873 118.772 119.600 0.076 0.000 2.908 229 M HA -0.369 4.111 4.480 -0.000 0.000 0.191 229 M C 1.461 177.758 176.300 -0.004 0.000 0.619 229 M CA 1.614 56.877 55.300 -0.062 0.000 0.709 229 M CB -2.142 30.244 32.600 -0.356 0.000 2.554 229 M HN 0.421 nan 8.290 nan 0.000 0.356 230 S N -1.546 114.218 115.700 0.105 0.000 2.575 230 S HA 0.193 4.663 4.470 -0.000 0.000 0.215 230 S C 0.559 175.178 174.600 0.031 0.000 0.966 230 S CA -0.034 58.221 58.200 0.091 0.000 0.911 230 S CB 0.363 63.661 63.200 0.163 0.000 0.780 230 S HN 0.686 nan 8.310 nan 0.000 0.514 231 Q N 0.868 120.689 119.800 0.036 0.000 2.712 231 Q HA 0.556 4.896 4.340 -0.000 0.000 0.267 231 Q C -1.346 174.657 176.000 0.005 0.000 1.062 231 Q CA -1.068 54.757 55.803 0.037 0.000 0.888 231 Q CB 0.864 29.719 28.738 0.195 0.000 1.374 231 Q HN 0.470 nan 8.270 nan 0.000 0.498 232 D N -1.661 118.767 120.400 0.047 0.000 2.553 232 D HA 0.220 4.860 4.640 -0.000 0.000 0.249 232 D C 0.552 176.876 176.300 0.041 0.000 1.062 232 D CA -0.785 53.222 54.000 0.012 0.000 1.085 232 D CB 0.375 41.182 40.800 0.011 0.000 1.350 232 D HN 0.198 nan 8.370 nan 0.000 0.575 233 V N 0.360 120.275 119.914 0.002 0.000 2.332 233 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 233 V C 2.241 178.367 176.094 0.054 0.000 1.055 233 V CA 2.230 64.536 62.300 0.009 0.000 1.038 233 V CB -0.944 30.872 31.823 -0.010 0.000 0.651 233 V HN 0.717 nan 8.190 nan 0.000 0.450 234 N N -0.722 118.017 118.700 0.065 0.000 2.106 234 N HA -0.239 4.501 4.740 -0.000 0.000 0.188 234 N C 2.095 177.666 175.510 0.102 0.000 1.029 234 N CA 1.862 54.953 53.050 0.068 0.000 0.848 234 N CB -0.194 38.332 38.487 0.065 0.000 1.007 234 N HN 0.557 nan 8.380 nan 0.000 0.423 235 Y N 1.446 121.761 120.300 0.025 0.000 2.181 235 Y HA -0.086 4.464 4.550 -0.000 0.000 0.288 235 Y C 2.460 178.396 175.900 0.060 0.000 1.146 235 Y CA 1.800 59.925 58.100 0.041 0.000 1.164 235 Y CB -0.493 37.992 38.460 0.041 0.000 0.982 235 Y HN 0.190 nan 8.280 nan 0.000 0.515 236 A N -0.999 121.933 122.820 0.186 0.000 1.933 236 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 236 A C 2.216 179.839 177.584 0.064 0.000 1.175 236 A CA 2.130 54.242 52.037 0.125 0.000 0.628 236 A CB -1.242 17.833 19.000 0.126 0.000 0.814 236 A HN 0.485 nan 8.150 nan 0.000 0.444 237 T N 0.061 114.657 114.554 0.070 0.000 2.708 237 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 237 T C 1.945 176.722 174.700 0.128 0.000 1.037 237 T CA 1.816 63.987 62.100 0.118 0.000 1.146 237 T CB -0.201 68.719 68.868 0.086 0.000 0.865 237 T HN 0.554 nan 8.240 nan 0.000 0.435 238 K N 0.423 120.821 120.400 -0.003 0.000 2.097 238 K HA -0.007 4.313 4.320 -0.000 0.000 0.206 238 K C 2.186 178.745 176.600 -0.068 0.000 1.049 238 K CA 0.874 57.127 56.287 -0.055 0.000 0.933 238 K CB -0.310 32.102 32.500 -0.146 0.000 0.717 238 K HN 0.136 nan 8.250 nan 0.000 0.442 239 L N 0.842 121.972 121.223 -0.156 0.000 2.056 239 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 239 L C 2.168 179.042 176.870 0.007 0.000 1.078 239 L CA 1.618 56.392 54.840 -0.111 0.000 0.749 239 L CB -0.551 41.412 42.059 -0.159 0.000 0.901 239 L HN 0.101 nan 8.230 nan 0.000 0.433 240 A N -1.261 121.576 122.820 0.028 0.000 1.877 240 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 240 A C 2.247 179.794 177.584 -0.061 0.000 1.186 240 A CA 1.797 53.834 52.037 0.001 0.000 0.620 240 A CB -1.071 17.925 19.000 -0.007 0.000 0.822 240 A HN 0.672 nan 8.150 nan 0.000 0.443 241 H N -0.680 118.381 119.070 -0.015 0.000 2.421 241 H HA -0.040 4.516 4.556 -0.000 0.000 0.298 241 H C 2.446 177.754 175.328 -0.034 0.000 1.087 241 H CA 1.321 57.352 56.048 -0.028 0.000 1.330 241 H CB -0.152 29.591 29.762 -0.032 0.000 1.388 241 H HN 0.554 nan 8.280 nan 0.000 0.526 242 A N 0.190 123.059 122.820 0.082 0.000 2.014 242 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 242 A C 2.456 180.104 177.584 0.107 0.000 1.163 242 A CA 1.003 53.083 52.037 0.071 0.000 0.652 242 A CB -0.533 18.506 19.000 0.065 0.000 0.808 242 A HN 0.446 nan 8.150 nan 0.000 0.449 243 C N -1.252 118.108 119.300 0.101 0.000 2.696 243 C HA 0.412 4.872 4.460 -0.000 0.000 0.264 243 C C 2.962 177.959 174.990 0.011 0.000 1.288 243 C CA -0.157 58.978 59.018 0.194 0.000 1.717 243 C CB -1.012 26.831 27.740 0.172 0.000 1.893 243 C HN 0.705 nan 8.230 nan 0.000 0.577 244 A N 2.372 125.127 122.820 -0.108 0.000 1.940 244 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 244 A C 0.072 177.500 177.584 -0.259 0.000 1.176 244 A CA 1.649 53.591 52.037 -0.159 0.000 0.631 244 A CB -1.681 17.219 19.000 -0.167 0.000 0.814 244 A HN 0.439 nan 8.150 nan 0.000 0.446 245 P HA -0.099 nan 4.420 nan 0.000 0.223 245 P C 0.212 177.058 177.300 -0.757 0.000 1.144 245 P CA 0.839 63.539 63.100 -0.666 0.000 0.783 245 P CB -0.113 30.999 31.700 -0.980 0.000 0.771 246 F N -2.341 117.608 119.950 -0.002 0.000 2.647 246 F HA 0.301 4.828 4.527 -0.000 0.000 0.300 246 F C 0.728 176.525 175.800 -0.004 0.000 1.106 246 F CA -0.933 57.069 58.000 0.004 0.000 1.313 246 F CB -1.339 37.666 39.000 0.009 0.000 1.007 246 F HN -0.172 nan 8.300 nan 0.000 0.536 247 N N 1.601 120.317 118.700 0.026 0.000 2.714 247 N HA -0.255 4.485 4.740 -0.000 0.000 0.253 247 N C -0.406 175.114 175.510 0.016 0.000 1.024 247 N CA 0.054 53.110 53.050 0.009 0.000 0.726 247 N CB -1.216 37.284 38.487 0.021 0.000 0.908 247 N HN 0.346 nan 8.380 nan 0.000 0.542 248 L N 0.638 121.876 121.223 0.025 0.000 2.513 248 L HA 0.083 4.423 4.340 -0.000 0.000 0.272 248 L C 1.656 178.481 176.870 -0.075 0.000 1.187 248 L CA 0.718 55.547 54.840 -0.018 0.000 0.895 248 L CB 0.444 42.513 42.059 0.016 0.000 1.147 248 L HN 0.343 nan 8.230 nan 0.000 0.483 249 K N 4.406 124.702 120.400 -0.173 0.000 2.031 249 K HA -0.018 4.302 4.320 -0.000 0.000 0.205 249 K C -0.409 176.206 176.600 0.025 0.000 1.049 249 K CA 1.425 57.595 56.287 -0.195 0.000 0.939 249 K CB 0.130 32.361 32.500 -0.447 0.000 0.717 249 K HN 0.764 nan 8.250 nan 0.000 0.438 250 W N -0.906 120.323 121.300 -0.118 0.000 3.025 250 W HA 0.505 5.165 4.660 -0.000 0.000 0.343 250 W C -1.835 174.682 176.519 -0.003 0.000 1.246 250 W CA -1.231 56.078 57.345 -0.060 0.000 1.178 250 W CB 0.467 29.891 29.460 -0.059 0.000 1.463 250 W HN -0.208 nan 8.180 nan 0.000 0.578 251 I N 2.264 123.096 120.570 0.437 0.000 2.447 251 I HA 0.378 4.547 4.170 -0.000 0.000 0.287 251 I C -0.943 175.439 176.117 0.443 0.000 1.023 251 I CA -0.731 60.775 61.300 0.344 0.000 1.083 251 I CB 1.551 39.674 38.000 0.205 0.000 1.245 251 I HN 0.700 nan 8.210 nan 0.000 0.434 252 E N 6.897 127.384 120.200 0.479 0.000 2.199 252 E HA 0.240 4.590 4.350 -0.000 0.000 0.269 252 E C -0.291 176.535 176.600 0.377 0.000 0.899 252 E CA -0.431 56.237 56.400 0.447 0.000 0.772 252 E CB 1.301 31.363 29.700 0.605 0.000 1.155 252 E HN 0.664 nan 8.360 nan 0.000 0.408 253 E N 2.710 123.127 120.200 0.363 0.000 2.297 253 E HA -0.287 4.063 4.350 -0.000 0.000 0.228 253 E C 0.166 176.961 176.600 0.325 0.000 1.213 253 E CA 0.301 56.928 56.400 0.378 0.000 0.712 253 E CB -1.457 28.432 29.700 0.315 0.000 1.202 253 E HN 0.751 nan 8.360 nan 0.000 0.376 254 C N -0.442 119.041 119.300 0.304 0.000 2.411 254 C HA -0.047 4.413 4.460 -0.000 0.000 0.279 254 C C 1.303 176.303 174.990 0.017 0.000 1.288 254 C CA 0.533 59.644 59.018 0.155 0.000 1.764 254 C CB -0.612 27.192 27.740 0.106 0.000 1.974 254 C HN 0.324 nan 8.230 nan 0.000 0.498 255 L N -0.614 120.545 121.223 -0.107 0.000 2.341 255 L HA 0.437 4.777 4.340 -0.000 0.000 0.267 255 L C -2.555 174.272 176.870 -0.073 0.000 1.009 255 L CA -2.149 52.546 54.840 -0.243 0.000 0.819 255 L CB 0.854 42.499 42.059 -0.690 0.000 1.323 255 L HN -0.326 nan 8.230 nan 0.000 0.425 256 P HA -0.009 nan 4.420 nan 0.000 0.266 256 P C -1.993 175.246 177.300 -0.101 0.000 1.193 256 P CA -0.710 62.298 63.100 -0.153 0.000 0.770 256 P CB 0.101 31.697 31.700 -0.173 0.000 0.836 257 P HA -0.145 nan 4.420 nan 0.000 0.221 257 P C 0.851 177.888 177.300 -0.438 0.000 1.150 257 P CA 1.484 64.371 63.100 -0.354 0.000 0.800 257 P CB 0.097 31.312 31.700 -0.807 0.000 0.787 258 Q N -0.196 119.382 119.800 -0.370 0.000 2.437 258 Q HA -0.056 4.284 4.340 -0.000 0.000 0.210 258 Q C 1.288 177.065 176.000 -0.372 0.000 0.972 258 Q CA 0.853 56.424 55.803 -0.387 0.000 0.903 258 Q CB -0.684 27.949 28.738 -0.175 0.000 0.967 258 Q HN 0.470 nan 8.270 nan 0.000 0.486 259 Q N -0.073 119.588 119.800 -0.231 0.000 3.170 259 Q HA 0.050 4.390 4.340 -0.000 0.000 0.346 259 Q C -0.096 175.936 176.000 0.054 0.000 1.333 259 Q CA -0.251 55.495 55.803 -0.095 0.000 0.958 259 Q CB 0.056 28.711 28.738 -0.140 0.000 1.600 259 Q HN 0.448 nan 8.270 nan 0.000 0.482 260 Y N 0.338 120.751 120.300 0.189 0.000 2.165 260 Y HA -0.284 4.266 4.550 -0.000 0.000 0.286 260 Y C 1.814 177.804 175.900 0.150 0.000 1.155 260 Y CA 1.376 59.593 58.100 0.194 0.000 1.164 260 Y CB 0.063 38.576 38.460 0.089 0.000 0.978 260 Y HN 0.367 nan 8.280 nan 0.000 0.513 261 E N -0.510 119.839 120.200 0.248 0.000 2.106 261 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 261 E C 2.551 179.210 176.600 0.099 0.000 0.984 261 E CA 1.128 57.615 56.400 0.144 0.000 0.806 261 E CB -0.716 29.042 29.700 0.097 0.000 0.750 261 E HN 0.480 nan 8.360 nan 0.000 0.458 262 G N -0.264 108.565 108.800 0.049 0.000 2.418 262 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 262 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 262 G C 1.202 176.080 174.900 -0.038 0.000 1.158 262 G CA 0.699 45.774 45.100 -0.042 0.000 0.771 262 G HN 0.251 nan 8.290 nan 0.000 0.545 263 Y N 0.414 120.745 120.300 0.051 0.000 2.128 263 Y HA -0.156 4.394 4.550 -0.000 0.000 0.284 263 Y C 3.022 178.954 175.900 0.053 0.000 1.154 263 Y CA 1.782 59.915 58.100 0.055 0.000 1.149 263 Y CB -0.134 38.362 38.460 0.061 0.000 0.976 263 Y HN 0.096 nan 8.280 nan 0.000 0.505 264 R N 0.551 121.183 120.500 0.220 0.000 2.083 264 R HA -0.259 4.081 4.340 -0.000 0.000 0.237 264 R C 2.121 178.479 176.300 0.096 0.000 1.137 264 R CA 2.073 58.253 56.100 0.133 0.000 0.951 264 R CB -0.237 30.126 30.300 0.105 0.000 0.851 264 R HN 0.279 nan 8.270 nan 0.000 0.434 265 E N 0.432 120.678 120.200 0.077 0.000 2.072 265 E HA -0.166 4.183 4.350 -0.000 0.000 0.191 265 E C 1.848 178.483 176.600 0.059 0.000 0.985 265 E CA 0.972 57.404 56.400 0.053 0.000 0.801 265 E CB -0.316 29.404 29.700 0.034 0.000 0.750 265 E HN 0.316 nan 8.360 nan 0.000 0.452 266 L N 0.848 122.107 121.223 0.061 0.000 2.042 266 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 266 L C 2.156 179.085 176.870 0.097 0.000 1.076 266 L CA 2.107 56.989 54.840 0.071 0.000 0.749 266 L CB -0.714 41.377 42.059 0.054 0.000 0.893 266 L HN 0.077 nan 8.230 nan 0.000 0.432 267 K N -0.123 120.345 120.400 0.112 0.000 2.057 267 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 267 K C 2.192 178.834 176.600 0.069 0.000 1.049 267 K CA 1.555 57.898 56.287 0.093 0.000 0.931 267 K CB -0.274 32.280 32.500 0.090 0.000 0.714 267 K HN 0.294 nan 8.250 nan 0.000 0.440 268 R N 0.151 120.690 120.500 0.065 0.000 2.127 268 R HA -0.026 4.314 4.340 -0.000 0.000 0.238 268 R C 1.353 177.692 176.300 0.065 0.000 1.134 268 R CA 1.398 57.530 56.100 0.055 0.000 0.975 268 R CB -0.273 30.055 30.300 0.046 0.000 0.865 268 R HN 0.329 nan 8.270 nan 0.000 0.447 269 N N 0.220 118.968 118.700 0.081 0.000 2.280 269 N HA 0.082 4.822 4.740 -0.000 0.000 0.192 269 N C -0.231 175.391 175.510 0.186 0.000 1.109 269 N CA -0.005 53.116 53.050 0.119 0.000 0.855 269 N CB 0.691 39.237 38.487 0.099 0.000 0.974 269 N HN 0.103 nan 8.380 nan 0.000 0.482 270 A N 2.251 125.133 122.820 0.104 0.000 2.445 270 A HA 0.329 4.649 4.320 -0.000 0.000 0.242 270 A C -2.106 175.443 177.584 -0.057 0.000 1.075 270 A CA -0.739 51.315 52.037 0.028 0.000 0.777 270 A CB -0.164 18.849 19.000 0.022 0.000 1.013 270 A HN -0.030 nan 8.150 nan 0.000 0.493 271 P HA 0.258 nan 4.420 nan 0.000 0.269 271 P C -0.115 177.117 177.300 -0.112 0.000 1.209 271 P CA 0.312 63.227 63.100 -0.309 0.000 0.776 271 P CB 0.491 31.922 31.700 -0.448 0.000 0.876 272 A N 2.741 125.527 122.820 -0.058 0.000 2.566 272 A HA 0.364 4.684 4.320 -0.000 0.000 0.245 272 A C 1.603 179.161 177.584 -0.043 0.000 1.056 272 A CA 0.940 52.958 52.037 -0.031 0.000 0.757 272 A CB -1.489 17.501 19.000 -0.017 0.000 0.979 272 A HN 0.893 nan 8.150 nan 0.000 0.508 273 G N 1.306 110.088 108.800 -0.031 0.000 2.253 273 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.251 273 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.251 273 G C 0.375 175.254 174.900 -0.034 0.000 0.998 273 G CA 0.492 45.573 45.100 -0.033 0.000 0.621 273 G HN 1.201 nan 8.290 nan 0.000 0.524 274 M N 1.891 121.469 119.600 -0.037 0.000 2.188 274 M HA 0.714 5.194 4.480 -0.000 0.000 0.357 274 M C 0.584 176.895 176.300 0.018 0.000 1.204 274 M CA -0.381 54.907 55.300 -0.019 0.000 1.095 274 M CB 0.495 33.067 32.600 -0.047 0.000 1.604 274 M HN 0.230 nan 8.290 nan 0.000 0.464 275 M N 3.901 123.540 119.600 0.065 0.000 2.342 275 M HA 0.449 4.929 4.480 -0.000 0.000 0.332 275 M C -0.957 175.411 176.300 0.113 0.000 1.166 275 M CA -0.794 54.547 55.300 0.069 0.000 1.086 275 M CB 1.634 34.266 32.600 0.054 0.000 1.541 275 M HN 0.410 nan 8.290 nan 0.000 0.462 276 V N 1.190 121.145 119.914 0.068 0.000 2.495 276 V HA 0.636 4.756 4.120 -0.000 0.000 0.298 276 V C 0.019 176.126 176.094 0.021 0.000 1.031 276 V CA -0.572 61.794 62.300 0.110 0.000 0.871 276 V CB 1.783 33.692 31.823 0.142 0.000 0.988 276 V HN 1.010 nan 8.190 nan 0.000 0.432 277 T N 0.938 115.504 114.554 0.020 0.000 2.901 277 T HA 0.887 5.237 4.350 -0.000 0.000 0.293 277 T C -0.526 174.145 174.700 -0.047 0.000 1.084 277 T CA -0.592 61.432 62.100 -0.126 0.000 1.008 277 T CB 2.205 70.832 68.868 -0.402 0.000 1.170 277 T HN 0.805 nan 8.240 nan 0.000 0.509 278 S N -1.661 113.962 115.700 -0.128 0.000 2.669 278 S HA 0.710 5.180 4.470 -0.000 0.000 0.266 278 S C 0.366 174.947 174.600 -0.031 0.000 1.149 278 S CA 0.440 58.585 58.200 -0.091 0.000 0.842 278 S CB 0.824 63.740 63.200 -0.474 0.000 1.160 278 S HN 2.374 nan 8.310 nan 0.000 0.487 279 G N 1.118 109.977 108.800 0.099 0.000 2.421 279 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.188 279 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.188 279 G C 0.629 175.734 174.900 0.342 0.000 1.001 279 G CA 0.980 46.225 45.100 0.241 0.000 0.693 279 G HN 0.941 nan 8.290 nan 0.000 0.479 280 E N 0.202 120.508 120.200 0.176 0.000 2.268 280 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 280 E C 1.585 178.171 176.600 -0.022 0.000 0.995 280 E CA 1.379 57.780 56.400 0.002 0.000 0.836 280 E CB -0.326 29.232 29.700 -0.237 0.000 0.763 280 E HN 0.673 nan 8.360 nan 0.000 0.491 281 H N -1.000 118.182 119.070 0.187 0.000 2.551 281 H HA 0.232 4.788 4.556 -0.000 0.000 0.271 281 H C -0.383 174.892 175.328 -0.089 0.000 0.984 281 H CA -0.156 55.926 56.048 0.057 0.000 1.164 281 H CB 0.179 29.853 29.762 -0.147 0.000 1.437 281 H HN 0.195 nan 8.280 nan 0.000 0.550 282 H N -0.318 118.781 119.070 0.049 0.000 2.551 282 H HA 0.476 5.032 4.556 -0.000 0.000 0.358 282 H C 0.739 176.141 175.328 0.123 0.000 1.151 282 H CA 0.530 56.488 56.048 -0.149 0.000 1.374 282 H CB 1.219 30.498 29.762 -0.805 0.000 1.473 282 H HN 0.405 nan 8.280 nan 0.000 0.574 283 G N -0.111 108.822 108.800 0.221 0.000 2.659 283 G HA2 0.529 4.489 3.960 -0.000 0.000 0.296 283 G HA3 0.529 4.489 3.960 -0.000 0.000 0.296 283 G C -1.010 174.071 174.900 0.301 0.000 1.369 283 G CA -0.399 44.899 45.100 0.329 0.000 0.937 283 G HN 1.078 nan 8.290 nan 0.000 0.485 284 T N -1.234 113.511 114.554 0.319 0.000 0.541 284 T HA -0.190 4.160 4.350 -0.000 0.000 0.774 284 T C 0.713 175.613 174.700 0.334 0.000 0.992 284 T CA 0.354 62.600 62.100 0.244 0.000 4.077 284 T CB -0.872 68.076 68.868 0.135 0.000 2.303 284 T HN 1.734 nan 8.240 nan 0.000 0.398 285 L N 2.191 123.549 121.223 0.225 0.000 2.043 285 L HA -0.025 4.315 4.340 -0.000 0.000 0.212 285 L C 2.744 179.725 176.870 0.185 0.000 1.075 285 L CA 2.492 57.447 54.840 0.192 0.000 0.752 285 L CB -1.026 41.093 42.059 0.100 0.000 0.891 285 L HN 0.885 nan 8.230 nan 0.000 0.432 286 Q N -1.173 118.699 119.800 0.119 0.000 2.167 286 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 286 Q C 2.368 178.387 176.000 0.032 0.000 0.970 286 Q CA 1.604 57.441 55.803 0.056 0.000 0.855 286 Q CB -0.386 28.370 28.738 0.029 0.000 0.911 286 Q HN 0.468 nan 8.270 nan 0.000 0.438 287 S N -0.217 115.530 115.700 0.078 0.000 2.368 287 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 287 S C 1.409 175.938 174.600 -0.118 0.000 1.029 287 S CA 0.902 59.117 58.200 0.025 0.000 0.988 287 S CB -0.270 62.984 63.200 0.090 0.000 0.838 287 S HN 0.326 nan 8.310 nan 0.000 0.462 288 F N 1.924 121.876 119.950 0.004 0.000 2.234 288 F HA -0.000 4.527 4.527 -0.000 0.000 0.299 288 F C 2.569 178.306 175.800 -0.105 0.000 1.087 288 F CA 0.751 58.709 58.000 -0.069 0.000 1.340 288 F CB -0.260 38.712 39.000 -0.046 0.000 1.031 288 F HN 0.057 nan 8.300 nan 0.000 0.500 289 R N 0.625 121.160 120.500 0.059 0.000 2.096 289 R HA -0.161 4.179 4.340 -0.000 0.000 0.240 289 R C 1.900 178.126 176.300 -0.123 0.000 1.139 289 R CA 2.329 58.411 56.100 -0.030 0.000 0.952 289 R CB -1.091 29.190 30.300 -0.031 0.000 0.854 289 R HN 0.194 nan 8.270 nan 0.000 0.436 290 T N 2.252 116.667 114.554 -0.231 0.000 2.708 290 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 290 T C 1.798 176.265 174.700 -0.388 0.000 1.037 290 T CA 1.310 63.146 62.100 -0.440 0.000 1.146 290 T CB -0.340 68.036 68.868 -0.820 0.000 0.865 290 T HN 0.155 nan 8.240 nan 0.000 0.435 291 L N 1.532 122.576 121.223 -0.299 0.000 2.012 291 L HA 0.028 4.368 4.340 -0.000 0.000 0.210 291 L C 2.627 179.415 176.870 -0.137 0.000 1.073 291 L CA 1.945 56.678 54.840 -0.179 0.000 0.748 291 L CB -1.158 40.635 42.059 -0.443 0.000 0.891 291 L HN 0.240 nan 8.230 nan 0.000 0.431 292 A N -0.900 121.859 122.820 -0.102 0.000 1.908 292 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 292 A C 2.110 179.657 177.584 -0.062 0.000 1.181 292 A CA 1.804 53.801 52.037 -0.067 0.000 0.627 292 A CB -0.665 18.311 19.000 -0.040 0.000 0.818 292 A HN 0.626 nan 8.150 nan 0.000 0.445 293 E N -0.372 119.783 120.200 -0.074 0.000 2.472 293 E HA -0.096 4.254 4.350 -0.000 0.000 0.200 293 E C 1.829 178.410 176.600 -0.032 0.000 1.046 293 E CA 1.038 57.403 56.400 -0.058 0.000 0.871 293 E CB -0.297 29.359 29.700 -0.074 0.000 0.806 293 E HN 0.874 nan 8.360 nan 0.000 0.533 294 T N -2.835 111.708 114.554 -0.017 0.000 3.035 294 T HA 0.034 4.384 4.350 -0.000 0.000 0.268 294 T C 1.666 176.385 174.700 0.032 0.000 1.109 294 T CA 0.694 62.818 62.100 0.039 0.000 1.119 294 T CB 0.086 69.018 68.868 0.107 0.000 0.900 294 T HN 0.269 nan 8.240 nan 0.000 0.503 295 G N 1.930 110.730 108.800 0.000 0.000 2.176 295 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 295 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 295 G C 0.154 175.052 174.900 -0.004 0.000 0.979 295 G CA -0.044 45.056 45.100 -0.001 0.000 0.641 295 G HN 1.173 nan 8.290 nan 0.000 0.530 296 I N -1.562 118.999 120.570 -0.015 0.000 2.815 296 I HA 0.421 4.591 4.170 -0.000 0.000 0.291 296 I C 1.116 177.195 176.117 -0.063 0.000 1.209 296 I CA 0.573 61.851 61.300 -0.037 0.000 1.431 296 I CB 0.423 38.367 38.000 -0.094 0.000 1.351 296 I HN 0.008 nan 8.210 nan 0.000 0.585 297 D N 4.819 125.179 120.400 -0.066 0.000 2.144 297 D HA 0.151 4.791 4.640 -0.000 0.000 0.200 297 D C 0.104 176.330 176.300 -0.123 0.000 0.978 297 D CA 1.532 55.483 54.000 -0.082 0.000 0.833 297 D CB 0.045 40.801 40.800 -0.074 0.000 0.961 297 D HN 0.513 nan 8.370 nan 0.000 0.470 298 I N 0.459 120.926 120.570 -0.172 0.000 2.571 298 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 298 I C -0.895 175.113 176.117 -0.183 0.000 1.115 298 I CA -0.578 60.595 61.300 -0.212 0.000 1.045 298 I CB 2.113 39.905 38.000 -0.346 0.000 1.238 298 I HN -0.195 nan 8.210 nan 0.000 0.424 299 M N 5.383 124.913 119.600 -0.116 0.000 2.277 299 M HA 0.361 4.841 4.480 -0.000 0.000 0.350 299 M C -0.340 175.952 176.300 -0.012 0.000 1.180 299 M CA -0.109 55.179 55.300 -0.020 0.000 1.103 299 M CB 1.102 33.760 32.600 0.096 0.000 1.577 299 M HN 0.485 nan 8.290 nan 0.000 0.459 300 Q N 3.019 122.866 119.800 0.077 0.000 2.831 300 Q HA 0.305 4.645 4.340 -0.000 0.000 0.366 300 Q C -2.387 173.699 176.000 0.142 0.000 0.899 300 Q CA -1.783 54.066 55.803 0.076 0.000 0.987 300 Q CB 0.720 29.507 28.738 0.083 0.000 1.382 300 Q HN 0.338 nan 8.270 nan 0.000 0.403 301 P HA -0.090 nan 4.420 nan 0.000 0.269 301 P C -0.542 176.782 177.300 0.041 0.000 1.215 301 P CA 0.161 63.319 63.100 0.097 0.000 0.780 301 P CB 0.901 32.432 31.700 -0.280 0.000 0.898 302 D N 1.446 121.847 120.400 0.002 0.000 2.280 302 D HA 0.089 4.729 4.640 -0.000 0.000 0.236 302 D C 1.238 177.497 176.300 -0.069 0.000 1.082 302 D CA -0.548 53.342 54.000 -0.183 0.000 0.834 302 D CB 1.479 41.800 40.800 -0.799 0.000 1.100 302 D HN -0.061 nan 8.370 nan 0.000 0.486 303 V N 3.951 123.843 119.914 -0.036 0.000 2.392 303 V HA -0.138 3.982 4.120 -0.000 0.000 0.249 303 V C 2.382 178.499 176.094 0.038 0.000 1.059 303 V CA 2.004 64.316 62.300 0.019 0.000 1.051 303 V CB -0.716 31.128 31.823 0.034 0.000 0.658 303 V HN 0.730 nan 8.190 nan 0.000 0.455 304 G N -1.949 106.840 108.800 -0.018 0.000 2.679 304 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.212 304 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.212 304 G C 0.988 176.155 174.900 0.444 0.000 1.137 304 G CA 0.421 45.576 45.100 0.091 0.000 0.787 304 G HN 0.601 nan 8.290 nan 0.000 0.534 305 W N -1.209 120.145 121.300 0.090 0.000 2.974 305 W HA 0.196 4.856 4.660 -0.000 0.000 0.250 305 W C 2.156 178.747 176.519 0.119 0.000 1.074 305 W CA -0.514 56.887 57.345 0.092 0.000 1.410 305 W CB -1.203 28.310 29.460 0.088 0.000 0.846 305 W HN 0.230 nan 8.180 nan 0.000 0.680 306 C N 0.001 119.509 119.300 0.347 0.000 2.562 306 C HA 0.633 5.093 4.460 -0.000 0.000 0.266 306 C C 1.842 176.989 174.990 0.262 0.000 1.382 306 C CA 0.846 60.062 59.018 0.329 0.000 1.742 306 C CB -0.864 27.015 27.740 0.231 0.000 1.812 306 C HN 0.537 nan 8.230 nan 0.000 0.559 307 G N -0.941 108.002 108.800 0.238 0.000 2.273 307 G HA2 0.446 4.406 3.960 -0.000 0.000 0.162 307 G HA3 0.446 4.406 3.960 -0.000 0.000 0.162 307 G C 0.658 175.753 174.900 0.325 0.000 1.006 307 G CA 0.312 45.575 45.100 0.273 0.000 0.704 307 G HN 2.281 nan 8.290 nan 0.000 0.487 308 G N -1.151 107.769 108.800 0.201 0.000 2.566 308 G HA2 0.199 4.159 3.960 -0.000 0.000 0.599 308 G HA3 0.199 4.159 3.960 -0.000 0.000 0.599 308 G C 0.574 175.531 174.900 0.096 0.000 1.292 308 G CA 0.079 45.274 45.100 0.157 0.000 0.922 308 G HN 1.494 nan 8.290 nan 0.000 0.514 309 L N 0.117 121.408 121.223 0.112 0.000 2.046 309 L HA 0.068 4.408 4.340 -0.000 0.000 0.208 309 L C 2.982 179.845 176.870 -0.013 0.000 1.077 309 L CA 3.596 58.449 54.840 0.021 0.000 0.747 309 L CB -0.997 40.993 42.059 -0.115 0.000 0.896 309 L HN 0.846 nan 8.230 nan 0.000 0.432 310 T N -1.073 113.512 114.554 0.052 0.000 2.720 310 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 310 T C 1.683 176.326 174.700 -0.094 0.000 1.037 310 T CA 1.998 64.088 62.100 -0.016 0.000 1.144 310 T CB -0.468 68.235 68.868 -0.274 0.000 0.864 310 T HN 0.472 nan 8.240 nan 0.000 0.444 311 T N 1.930 116.430 114.554 -0.091 0.000 2.896 311 T HA 0.077 4.427 4.350 -0.000 0.000 0.263 311 T C 1.878 176.543 174.700 -0.059 0.000 1.050 311 T CA 0.457 62.556 62.100 -0.001 0.000 1.140 311 T CB -0.362 68.569 68.868 0.104 0.000 0.877 311 T HN 0.114 nan 8.240 nan 0.000 0.457 312 L N 1.507 122.706 121.223 -0.040 0.000 2.042 312 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 312 L C 2.400 179.236 176.870 -0.058 0.000 1.076 312 L CA 1.519 56.327 54.840 -0.053 0.000 0.749 312 L CB -0.691 41.404 42.059 0.060 0.000 0.893 312 L HN 0.055 nan 8.230 nan 0.000 0.432 313 V N -0.179 119.747 119.914 0.019 0.000 2.407 313 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 313 V C 2.471 178.473 176.094 -0.152 0.000 1.055 313 V CA 2.030 64.328 62.300 -0.003 0.000 1.049 313 V CB -0.655 31.214 31.823 0.076 0.000 0.662 313 V HN 0.531 nan 8.190 nan 0.000 0.455 314 E N 0.002 120.141 120.200 -0.103 0.000 2.051 314 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 314 E C 2.186 178.685 176.600 -0.168 0.000 0.991 314 E CA 1.586 57.924 56.400 -0.102 0.000 0.799 314 E CB -0.244 29.430 29.700 -0.044 0.000 0.748 314 E HN 0.551 nan 8.360 nan 0.000 0.449 315 I N 1.454 121.888 120.570 -0.227 0.000 2.163 315 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 315 I C 2.646 178.564 176.117 -0.330 0.000 1.085 315 I CA 1.072 62.190 61.300 -0.304 0.000 1.347 315 I CB -0.441 37.248 38.000 -0.519 0.000 1.044 315 I HN 0.085 nan 8.210 nan 0.000 0.408 316 A N 0.802 123.339 122.820 -0.472 0.000 1.917 316 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 316 A C 2.519 179.839 177.584 -0.440 0.000 1.182 316 A CA 2.324 53.962 52.037 -0.665 0.000 0.633 316 A CB -0.944 17.142 19.000 -1.523 0.000 0.819 316 A HN 0.481 nan 8.150 nan 0.000 0.448 317 A N -0.856 121.764 122.820 -0.333 0.000 1.930 317 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 317 A C 2.088 179.582 177.584 -0.150 0.000 1.175 317 A CA 1.619 53.533 52.037 -0.205 0.000 0.627 317 A CB -0.558 18.357 19.000 -0.142 0.000 0.815 317 A HN 0.690 nan 8.150 nan 0.000 0.443 318 L N 0.190 121.328 121.223 -0.141 0.000 1.989 318 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 318 L C 2.652 179.459 176.870 -0.103 0.000 1.071 318 L CA 2.413 57.194 54.840 -0.098 0.000 0.749 318 L CB -1.290 40.722 42.059 -0.078 0.000 0.890 318 L HN 0.360 nan 8.230 nan 0.000 0.431 319 A N -0.475 122.263 122.820 -0.136 0.000 1.892 319 A HA -0.329 3.991 4.320 -0.000 0.000 0.218 319 A C 2.501 180.014 177.584 -0.119 0.000 1.188 319 A CA 2.364 54.323 52.037 -0.129 0.000 0.631 319 A CB -0.776 18.125 19.000 -0.165 0.000 0.822 319 A HN 0.556 nan 8.150 nan 0.000 0.447 320 K N 0.154 120.470 120.400 -0.140 0.000 2.097 320 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 320 K C 2.265 178.817 176.600 -0.080 0.000 1.049 320 K CA 1.774 57.994 56.287 -0.111 0.000 0.933 320 K CB -0.229 32.197 32.500 -0.124 0.000 0.717 320 K HN 0.628 nan 8.250 nan 0.000 0.442 321 S N 0.250 115.903 115.700 -0.079 0.000 2.440 321 S HA -0.131 4.339 4.470 -0.000 0.000 0.238 321 S C 1.662 176.233 174.600 -0.049 0.000 1.010 321 S CA 0.861 59.026 58.200 -0.058 0.000 0.972 321 S CB -0.203 62.964 63.200 -0.054 0.000 0.774 321 S HN 0.347 nan 8.310 nan 0.000 0.501 322 R N 0.326 120.793 120.500 -0.056 0.000 2.334 322 R HA 0.300 4.640 4.340 -0.000 0.000 0.216 322 R C 1.325 177.598 176.300 -0.045 0.000 0.905 322 R CA 0.378 56.449 56.100 -0.048 0.000 1.064 322 R CB 0.076 30.345 30.300 -0.052 0.000 1.046 322 R HN 0.561 nan 8.270 nan 0.000 0.508 323 G N 1.479 110.250 108.800 -0.048 0.000 2.147 323 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.244 323 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.244 323 G C -0.170 174.701 174.900 -0.047 0.000 1.005 323 G CA 0.046 45.121 45.100 -0.041 0.000 0.713 323 G HN 0.341 nan 8.290 nan 0.000 0.515 324 Q N -0.968 118.794 119.800 -0.063 0.000 2.351 324 Q HA 0.719 5.059 4.340 -0.000 0.000 0.273 324 Q C 0.630 176.573 176.000 -0.096 0.000 1.077 324 Q CA -1.020 54.739 55.803 -0.074 0.000 0.843 324 Q CB 1.736 30.427 28.738 -0.078 0.000 1.367 324 Q HN 0.322 nan 8.270 nan 0.000 0.449 325 L N 0.868 122.027 121.223 -0.106 0.000 2.436 325 L HA 0.415 4.755 4.340 -0.000 0.000 0.265 325 L C -0.209 176.560 176.870 -0.169 0.000 1.168 325 L CA -0.567 54.188 54.840 -0.141 0.000 0.815 325 L CB 0.546 42.508 42.059 -0.162 0.000 1.109 325 L HN 0.290 nan 8.230 nan 0.000 0.462 326 V N 3.201 123.004 119.914 -0.185 0.000 2.604 326 V HA 0.519 4.639 4.120 -0.000 0.000 0.305 326 V C -0.569 175.422 176.094 -0.171 0.000 1.043 326 V CA -0.355 61.839 62.300 -0.177 0.000 0.888 326 V CB 2.117 33.818 31.823 -0.204 0.000 0.995 326 V HN 0.422 nan 8.190 nan 0.000 0.429 327 V N 8.489 128.307 119.914 -0.160 0.000 2.380 327 V HA 0.385 4.505 4.120 -0.000 0.000 0.272 327 V C -2.467 173.628 176.094 0.002 0.000 1.011 327 V CA -1.486 60.732 62.300 -0.137 0.000 0.826 327 V CB 1.398 33.078 31.823 -0.238 0.000 1.040 327 V HN 0.787 nan 8.190 nan 0.000 0.441 328 P HA 0.115 nan 4.420 nan 0.000 0.269 328 P C 0.027 177.404 177.300 0.128 0.000 1.215 328 P CA -0.008 63.136 63.100 0.074 0.000 0.780 328 P CB 0.377 32.122 31.700 0.076 0.000 0.898 329 H N 0.951 120.021 119.070 0.000 0.000 2.983 329 H HA 0.183 4.739 4.556 -0.000 0.000 0.361 329 H C 0.828 176.125 175.328 -0.052 0.000 1.145 329 H CA 1.205 57.233 56.048 -0.033 0.000 1.404 329 H CB 0.082 29.744 29.762 -0.166 0.000 1.356 329 H HN 0.490 nan 8.280 nan 0.000 0.612 330 G N 1.591 110.151 108.800 -0.399 0.000 2.365 330 G HA2 0.307 4.266 3.960 -0.000 0.000 0.293 330 G HA3 0.307 4.266 3.960 -0.000 0.000 0.293 330 G C -0.529 174.212 174.900 -0.265 0.000 1.128 330 G CA -0.282 44.668 45.100 -0.250 0.000 0.971 330 G HN 0.561 nan 8.290 nan 0.000 0.422 331 S N 1.957 117.579 115.700 -0.129 0.000 2.592 331 S HA 0.439 4.909 4.470 -0.000 0.000 0.243 331 S C 0.827 175.265 174.600 -0.270 0.000 1.160 331 S CA 0.136 58.299 58.200 -0.061 0.000 1.145 331 S CB 0.110 63.398 63.200 0.146 0.000 0.909 331 S HN 1.021 nan 8.310 nan 0.000 0.487 332 S N 1.414 116.800 115.700 -0.523 0.000 3.416 332 S HA -0.268 4.202 4.470 -0.000 0.000 0.627 332 S C 1.695 175.689 174.600 -1.011 0.000 2.746 332 S CA 1.671 59.474 58.200 -0.661 0.000 3.896 332 S CB -1.320 61.549 63.200 -0.552 0.000 0.264 332 S HN 1.224 nan 8.310 nan 0.000 1.229 333 V N 0.137 119.665 119.914 -0.643 0.000 2.453 333 V HA -0.160 3.960 4.120 -0.000 0.000 0.252 333 V C 1.866 177.738 176.094 -0.370 0.000 1.068 333 V CA 2.778 64.856 62.300 -0.369 0.000 1.070 333 V CB -1.640 30.075 31.823 -0.179 0.000 0.664 333 V HN 0.745 nan 8.190 nan 0.000 0.461 334 Y N 1.292 121.393 120.300 -0.333 0.000 2.293 334 Y HA -0.055 4.495 4.550 -0.000 0.000 0.291 334 Y C 3.152 178.948 175.900 -0.174 0.000 1.137 334 Y CA 1.570 59.347 58.100 -0.538 0.000 1.202 334 Y CB -0.951 37.204 38.460 -0.507 0.000 0.990 334 Y HN 0.373 nan 8.280 nan 0.000 0.537 335 S N -1.222 114.449 115.700 -0.049 0.000 2.406 335 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 335 S C 1.837 176.457 174.600 0.033 0.000 1.030 335 S CA 0.621 58.815 58.200 -0.009 0.000 0.958 335 S CB -0.318 62.882 63.200 0.000 0.000 0.811 335 S HN 0.445 nan 8.310 nan 0.000 0.489 336 H N 1.331 120.439 119.070 0.063 0.000 2.321 336 H HA -0.080 4.476 4.556 -0.000 0.000 0.295 336 H C 2.063 177.345 175.328 -0.077 0.000 1.102 336 H CA 2.005 58.058 56.048 0.007 0.000 1.266 336 H CB -1.131 28.658 29.762 0.045 0.000 1.363 336 H HN 0.600 nan 8.280 nan 0.000 0.492 337 H N -0.229 118.921 119.070 0.133 0.000 2.457 337 H HA 0.085 4.641 4.556 -0.000 0.000 0.294 337 H C 2.123 177.398 175.328 -0.089 0.000 1.064 337 H CA 0.777 56.882 56.048 0.095 0.000 1.330 337 H CB 0.264 30.148 29.762 0.203 0.000 1.395 337 H HN 0.384 nan 8.280 nan 0.000 0.541 338 A N 0.862 123.626 122.820 -0.094 0.000 1.861 338 A HA -0.085 4.235 4.320 -0.000 0.000 0.212 338 A C 2.646 179.575 177.584 -1.092 0.000 1.199 338 A CA 1.382 53.104 52.037 -0.525 0.000 0.613 338 A CB -0.873 17.910 19.000 -0.361 0.000 0.846 338 A HN 0.269 nan 8.150 nan 0.000 0.446 339 V N -1.641 117.856 119.914 -0.694 0.000 2.626 339 V HA -0.106 4.014 4.120 -0.000 0.000 0.252 339 V C 2.144 177.981 176.094 -0.428 0.000 1.067 339 V CA 1.808 63.746 62.300 -0.604 0.000 1.081 339 V CB -0.782 30.913 31.823 -0.215 0.000 0.686 339 V HN 0.450 nan 8.190 nan 0.000 0.468 340 I N 2.115 122.464 120.570 -0.367 0.000 2.916 340 I HA -0.155 4.014 4.170 -0.000 0.000 0.267 340 I C 2.227 178.188 176.117 -0.261 0.000 1.263 340 I CA 1.730 62.835 61.300 -0.325 0.000 1.471 340 I CB -0.026 37.713 38.000 -0.436 0.000 1.089 340 I HN 0.664 nan 8.210 nan 0.000 0.468 341 T N -2.535 111.844 114.554 -0.292 0.000 3.069 341 T HA 0.136 4.486 4.350 -0.000 0.000 0.252 341 T C 0.280 175.020 174.700 0.068 0.000 1.053 341 T CA -0.292 61.738 62.100 -0.117 0.000 0.964 341 T CB -0.231 68.587 68.868 -0.082 0.000 1.005 341 T HN -0.046 nan 8.240 nan 0.000 0.532 342 F N 3.509 123.418 119.950 -0.068 0.000 2.385 342 F HA 0.402 4.929 4.527 -0.000 0.000 0.360 342 F C 1.896 177.650 175.800 -0.077 0.000 1.122 342 F CA -1.834 56.122 58.000 -0.074 0.000 1.090 342 F CB 1.166 40.110 39.000 -0.093 0.000 1.150 342 F HN 0.172 nan 8.300 nan 0.000 0.472 343 T N -1.594 113.035 114.554 0.125 0.000 2.881 343 T HA -0.193 4.157 4.350 -0.000 0.000 0.270 343 T C 1.024 175.737 174.700 0.021 0.000 1.068 343 T CA 1.341 63.468 62.100 0.045 0.000 1.131 343 T CB -0.281 68.600 68.868 0.022 0.000 0.871 343 T HN 0.486 nan 8.240 nan 0.000 0.479 344 N N 0.766 119.472 118.700 0.010 0.000 2.320 344 N HA 0.073 4.813 4.740 -0.000 0.000 0.237 344 N C -0.729 174.742 175.510 -0.064 0.000 1.129 344 N CA -0.341 52.682 53.050 -0.044 0.000 0.854 344 N CB 0.125 38.559 38.487 -0.087 0.000 1.083 344 N HN 0.243 nan 8.380 nan 0.000 0.504 345 T N 2.186 116.731 114.554 -0.015 0.000 3.241 345 T HA 0.278 4.628 4.350 -0.000 0.000 0.387 345 T C -2.074 172.541 174.700 -0.141 0.000 1.451 345 T CA -0.975 61.063 62.100 -0.104 0.000 1.363 345 T CB 1.990 70.881 68.868 0.037 0.000 1.074 345 T HN 0.079 nan 8.240 nan 0.000 0.598 346 P HA 0.121 nan 4.420 nan 0.000 0.241 346 P C -0.079 177.313 177.300 0.154 0.000 1.191 346 P CA 0.372 63.491 63.100 0.031 0.000 0.771 346 P CB -0.131 31.681 31.700 0.186 0.000 0.929 347 F N -3.465 116.530 119.950 0.076 0.000 2.713 347 F HA 0.773 5.300 4.527 -0.000 0.000 0.311 347 F C -0.760 175.057 175.800 0.029 0.000 1.141 347 F CA -1.397 56.634 58.000 0.052 0.000 0.939 347 F CB 0.645 39.807 39.000 0.269 0.000 1.325 347 F HN -0.347 nan 8.300 nan 0.000 0.453 348 S N -0.659 115.105 115.700 0.105 0.000 2.732 348 S HA 0.518 4.987 4.470 -0.000 0.000 0.293 348 S C -1.880 172.789 174.600 0.115 0.000 1.159 348 S CA -0.645 57.552 58.200 -0.005 0.000 0.847 348 S CB 1.835 64.846 63.200 -0.314 0.000 1.169 348 S HN 0.926 nan 8.310 nan 0.000 0.501 349 E N 0.713 120.958 120.200 0.075 0.000 2.179 349 E HA 0.495 4.845 4.350 -0.000 0.000 0.275 349 E C -1.835 174.844 176.600 0.132 0.000 0.945 349 E CA -0.569 55.620 56.400 -0.351 0.000 0.792 349 E CB 1.047 30.523 29.700 -0.375 0.000 1.125 349 E HN 0.447 nan 8.360 nan 0.000 0.397 350 F N 5.725 125.581 119.950 -0.158 0.000 2.460 350 F HA 0.361 4.888 4.527 -0.000 0.000 0.341 350 F C -1.571 174.075 175.800 -0.257 0.000 1.130 350 F CA -1.014 56.874 58.000 -0.186 0.000 0.962 350 F CB 1.020 39.908 39.000 -0.188 0.000 1.171 350 F HN 0.443 nan 8.300 nan 0.000 0.436 351 L N 6.977 127.695 121.223 -0.842 0.000 2.305 351 L HA 0.406 4.746 4.340 -0.000 0.000 0.281 351 L C -0.467 176.023 176.870 -0.633 0.000 1.085 351 L CA -0.268 54.230 54.840 -0.570 0.000 0.813 351 L CB 0.649 42.434 42.059 -0.457 0.000 1.157 351 L HN 0.552 nan 8.230 nan 0.000 0.436 352 M N 4.640 124.131 119.600 -0.182 0.000 2.220 352 M HA 0.108 4.587 4.480 -0.000 0.000 0.343 352 M C 1.073 177.600 176.300 0.379 0.000 1.470 352 M CA 0.275 55.598 55.300 0.038 0.000 1.161 352 M CB 0.456 33.020 32.600 -0.059 0.000 1.737 352 M HN 0.838 nan 8.290 nan 0.000 0.464 353 T N -1.256 113.436 114.554 0.230 0.000 3.044 353 T HA 0.061 4.411 4.350 -0.000 0.000 0.250 353 T C 0.975 175.923 174.700 0.413 0.000 1.081 353 T CA -0.163 62.153 62.100 0.360 0.000 1.040 353 T CB 0.107 69.100 68.868 0.207 0.000 0.962 353 T HN 0.568 nan 8.240 nan 0.000 0.506 354 S N 3.092 118.959 115.700 0.279 0.000 2.563 354 S HA 0.092 4.562 4.470 -0.000 0.000 0.294 354 S C -1.450 173.175 174.600 0.040 0.000 1.279 354 S CA -0.973 57.326 58.200 0.165 0.000 1.069 354 S CB 0.753 64.038 63.200 0.142 0.000 0.828 354 S HN 0.114 nan 8.310 nan 0.000 0.497 355 P HA -0.049 nan 4.420 nan 0.000 0.218 355 P C 0.495 177.741 177.300 -0.089 0.000 1.149 355 P CA 1.042 63.801 63.100 -0.569 0.000 0.817 355 P CB 0.039 31.559 31.700 -0.300 0.000 0.785 356 D N -2.917 117.485 120.400 0.004 0.000 2.440 356 D HA 0.043 4.683 4.640 -0.000 0.000 0.216 356 D C -0.063 176.235 176.300 -0.003 0.000 1.150 356 D CA -0.623 53.400 54.000 0.039 0.000 0.832 356 D CB -1.179 39.632 40.800 0.018 0.000 0.992 356 D HN 0.018 nan 8.370 nan 0.000 0.502 357 C N 0.785 120.078 119.300 -0.013 0.000 4.397 357 C HA -0.162 4.298 4.460 -0.000 0.000 0.291 357 C C 1.899 176.867 174.990 -0.038 0.000 1.408 357 C CA 0.988 59.948 59.018 -0.097 0.000 1.971 357 C CB -3.209 24.344 27.740 -0.312 0.000 1.258 357 C HN 0.627 nan 8.230 nan 0.000 0.795 358 S N -1.327 114.376 115.700 0.005 0.000 2.511 358 S HA 0.308 4.778 4.470 -0.000 0.000 0.214 358 S C 0.434 175.057 174.600 0.038 0.000 0.997 358 S CA 0.852 59.060 58.200 0.012 0.000 0.908 358 S CB 0.378 63.582 63.200 0.007 0.000 0.803 358 S HN 1.113 nan 8.310 nan 0.000 0.504 359 T N -0.963 113.628 114.554 0.062 0.000 2.883 359 T HA 0.654 5.004 4.350 -0.000 0.000 0.296 359 T C -0.406 174.373 174.700 0.133 0.000 1.117 359 T CA -0.957 61.190 62.100 0.078 0.000 1.006 359 T CB 1.174 70.081 68.868 0.064 0.000 1.191 359 T HN 0.098 nan 8.240 nan 0.000 0.508 360 L N 1.225 122.521 121.223 0.121 0.000 2.990 360 L HA 0.378 4.718 4.340 -0.000 0.000 0.231 360 L C 1.210 178.207 176.870 0.211 0.000 1.341 360 L CA -0.697 54.243 54.840 0.166 0.000 1.208 360 L CB -0.298 41.769 42.059 0.013 0.000 1.571 360 L HN 0.610 nan 8.230 nan 0.000 0.453 361 R N 1.863 122.497 120.500 0.223 0.000 2.523 361 R HA 0.017 4.357 4.340 -0.000 0.000 0.281 361 R C -2.139 174.327 176.300 0.276 0.000 0.969 361 R CA -1.036 55.187 56.100 0.204 0.000 1.093 361 R CB 0.373 30.783 30.300 0.183 0.000 0.917 361 R HN 0.008 nan 8.270 nan 0.000 0.408 362 P HA -0.082 nan 4.420 nan 0.000 0.265 362 P C -0.433 176.968 177.300 0.169 0.000 1.187 362 P CA 0.121 63.353 63.100 0.220 0.000 0.766 362 P CB 0.742 32.540 31.700 0.164 0.000 0.820 363 Q N 2.508 122.359 119.800 0.084 0.000 2.124 363 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 363 Q C 0.470 176.502 176.000 0.055 0.000 0.977 363 Q CA 1.938 57.669 55.803 -0.121 0.000 0.850 363 Q CB -0.302 28.208 28.738 -0.381 0.000 0.901 363 Q HN 0.353 nan 8.270 nan 0.000 0.429 364 F N 0.825 120.840 119.950 0.109 0.000 2.750 364 F HA 0.288 4.815 4.527 -0.000 0.000 0.297 364 F C -0.398 175.456 175.800 0.090 0.000 1.138 364 F CA -1.561 56.494 58.000 0.092 0.000 1.346 364 F CB -0.375 38.690 39.000 0.107 0.000 0.965 364 F HN 0.047 nan 8.300 nan 0.000 0.514 365 D N 2.627 123.176 120.400 0.249 0.000 2.533 365 D HA -0.010 4.630 4.640 -0.000 0.000 0.236 365 D C -1.731 174.655 176.300 0.143 0.000 1.137 365 D CA -0.680 53.424 54.000 0.174 0.000 0.867 365 D CB 1.059 41.949 40.800 0.150 0.000 1.170 365 D HN 0.027 nan 8.370 nan 0.000 0.474 366 P HA 0.120 nan 4.420 nan 0.000 0.269 366 P C 0.776 178.119 177.300 0.071 0.000 1.478 366 P CA -0.225 62.923 63.100 0.080 0.000 1.045 366 P CB 0.227 31.950 31.700 0.038 0.000 1.512 367 I N -0.376 120.253 120.570 0.098 0.000 2.761 367 I HA 0.047 4.217 4.170 -0.000 0.000 0.261 367 I C 0.261 176.460 176.117 0.138 0.000 1.198 367 I CA 0.562 61.909 61.300 0.078 0.000 1.482 367 I CB -0.201 37.837 38.000 0.064 0.000 1.100 367 I HN -0.161 nan 8.210 nan 0.000 0.445 368 L N 1.127 122.471 121.223 0.201 0.000 2.296 368 L HA 0.403 4.743 4.340 -0.000 0.000 0.286 368 L C -0.485 176.487 176.870 0.170 0.000 1.023 368 L CA -0.326 54.666 54.840 0.253 0.000 0.812 368 L CB 1.263 43.502 42.059 0.301 0.000 1.223 368 L HN -0.090 nan 8.230 nan 0.000 0.421 369 L N 3.767 125.082 121.223 0.153 0.000 2.334 369 L HA 0.379 4.719 4.340 -0.000 0.000 0.277 369 L C 0.167 177.111 176.870 0.123 0.000 1.075 369 L CA -0.643 54.261 54.840 0.106 0.000 0.804 369 L CB 0.640 42.741 42.059 0.071 0.000 1.174 369 L HN 0.646 nan 8.230 nan 0.000 0.438 370 D N 0.245 120.703 120.400 0.096 0.000 2.945 370 D HA -0.199 4.440 4.640 -0.000 0.000 0.225 370 D C 0.270 176.633 176.300 0.105 0.000 1.158 370 D CA 0.843 54.898 54.000 0.092 0.000 0.805 370 D CB -0.918 39.938 40.800 0.094 0.000 1.098 370 D HN 0.709 nan 8.370 nan 0.000 0.426 371 E N 1.252 121.520 120.200 0.113 0.000 2.299 371 E HA 0.241 4.591 4.350 -0.000 0.000 0.272 371 E C -2.171 174.489 176.600 0.100 0.000 1.043 371 E CA -1.421 55.051 56.400 0.120 0.000 0.895 371 E CB 0.753 30.539 29.700 0.143 0.000 1.011 371 E HN -0.056 nan 8.360 nan 0.000 0.432 372 P HA 0.036 nan 4.420 nan 0.000 0.274 372 P C -0.994 176.333 177.300 0.046 0.000 1.231 372 P CA -0.378 62.759 63.100 0.062 0.000 0.790 372 P CB 0.864 32.606 31.700 0.071 0.000 0.951 373 V N -1.085 118.798 119.914 -0.051 0.000 2.769 373 V HA 0.681 4.801 4.120 -0.000 0.000 0.312 373 V C -2.785 173.092 176.094 -0.362 0.000 1.061 373 V CA -3.044 59.143 62.300 -0.187 0.000 0.931 373 V CB 1.399 33.137 31.823 -0.141 0.000 1.010 373 V HN 0.288 nan 8.190 nan 0.000 0.433 374 P HA 0.326 nan 4.420 nan 0.000 0.268 374 P C -0.804 176.216 177.300 -0.467 0.000 1.205 374 P CA 0.040 62.774 63.100 -0.611 0.000 0.771 374 P CB 0.849 32.006 31.700 -0.906 0.000 0.858 375 V N 3.748 123.464 119.914 -0.331 0.000 2.448 375 V HA 0.292 4.412 4.120 -0.000 0.000 0.295 375 V C 0.922 176.854 176.094 -0.270 0.000 1.025 375 V CA -0.608 61.533 62.300 -0.264 0.000 0.859 375 V CB 0.967 32.690 31.823 -0.166 0.000 0.988 375 V HN 0.866 nan 8.190 nan 0.000 0.431 376 N N 3.553 122.082 118.700 -0.286 0.000 2.710 376 N HA -0.242 4.497 4.740 -0.000 0.000 0.249 376 N C 1.009 176.300 175.510 -0.366 0.000 1.059 376 N CA 0.833 53.718 53.050 -0.274 0.000 0.720 376 N CB -0.576 37.810 38.487 -0.168 0.000 0.983 376 N HN 1.580 nan 8.380 nan 0.000 0.544 377 G N -0.630 107.778 108.800 -0.654 0.000 2.143 377 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.248 377 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.248 377 G C 0.020 174.779 174.900 -0.235 0.000 0.991 377 G CA 0.889 45.510 45.100 -0.799 0.000 0.689 377 G HN 0.669 nan 8.290 nan 0.000 0.522 378 R N -1.166 119.231 120.500 -0.171 0.000 2.771 378 R HA 0.751 5.090 4.340 -0.000 0.000 0.274 378 R C -0.560 175.742 176.300 0.004 0.000 0.987 378 R CA -0.880 55.234 56.100 0.025 0.000 0.908 378 R CB 1.736 32.011 30.300 -0.041 0.000 1.213 378 R HN 0.155 nan 8.270 nan 0.000 0.468 379 I N 1.867 122.491 120.570 0.091 0.000 2.410 379 I HA 0.227 4.397 4.170 -0.000 0.000 0.286 379 I C -0.102 175.977 176.117 -0.064 0.000 1.009 379 I CA -0.737 60.548 61.300 -0.025 0.000 1.111 379 I CB 1.396 39.338 38.000 -0.096 0.000 1.262 379 I HN 0.487 nan 8.210 nan 0.000 0.443 380 H N 6.875 125.880 119.070 -0.110 0.000 2.897 380 H HA 0.041 4.597 4.556 -0.000 0.000 0.347 380 H C 0.782 176.022 175.328 -0.147 0.000 1.068 380 H CA 0.601 56.580 56.048 -0.114 0.000 1.426 380 H CB 1.382 31.092 29.762 -0.086 0.000 1.410 380 H HN 0.665 nan 8.280 nan 0.000 0.597 381 K N 1.545 121.593 120.400 -0.587 0.000 2.152 381 K HA -0.156 4.163 4.320 -0.000 0.000 0.206 381 K C 1.909 178.422 176.600 -0.145 0.000 1.048 381 K CA 1.541 57.568 56.287 -0.432 0.000 0.933 381 K CB -0.068 32.122 32.500 -0.516 0.000 0.721 381 K HN 0.470 nan 8.250 nan 0.000 0.447 382 S N 1.304 117.080 115.700 0.127 0.000 2.399 382 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 382 S C 2.098 176.770 174.600 0.120 0.000 1.022 382 S CA 1.112 59.428 58.200 0.194 0.000 0.983 382 S CB -0.769 62.586 63.200 0.258 0.000 0.803 382 S HN 0.155 nan 8.310 nan 0.000 0.480 383 V N 1.797 121.767 119.914 0.094 0.000 2.568 383 V HA -0.059 4.061 4.120 -0.000 0.000 0.253 383 V C 2.081 178.219 176.094 0.073 0.000 1.072 383 V CA 1.548 63.884 62.300 0.059 0.000 1.084 383 V CB -0.799 31.040 31.823 0.027 0.000 0.676 383 V HN 0.554 nan 8.190 nan 0.000 0.469 384 L N -0.847 120.404 121.223 0.046 0.000 2.607 384 L HA 0.209 4.549 4.340 -0.000 0.000 0.228 384 L C 0.386 177.415 176.870 0.265 0.000 1.123 384 L CA 0.088 54.977 54.840 0.081 0.000 0.890 384 L CB -0.133 41.759 42.059 -0.279 0.000 1.103 384 L HN 0.177 nan 8.230 nan 0.000 0.468 385 D N 1.914 122.449 120.400 0.224 0.000 2.801 385 D HA 0.168 4.808 4.640 -0.000 0.000 0.232 385 D C -0.055 176.325 176.300 0.133 0.000 1.128 385 D CA 0.473 54.596 54.000 0.206 0.000 1.003 385 D CB 0.161 41.056 40.800 0.157 0.000 1.110 385 D HN 0.098 nan 8.370 nan 0.000 0.477 386 K N 0.617 121.110 120.400 0.155 0.000 2.512 386 K HA 0.459 4.779 4.320 -0.000 0.000 0.263 386 K C -2.744 173.899 176.600 0.071 0.000 0.966 386 K CA -2.119 54.230 56.287 0.104 0.000 0.851 386 K CB 2.346 34.920 32.500 0.123 0.000 1.395 386 K HN -0.091 nan 8.250 nan 0.000 0.440 387 P HA 0.052 nan 4.420 nan 0.000 0.272 387 P C 0.321 177.587 177.300 -0.058 0.000 1.223 387 P CA 0.544 63.629 63.100 -0.026 0.000 0.784 387 P CB 0.695 32.388 31.700 -0.013 0.000 0.923 388 G N 1.388 110.094 108.800 -0.157 0.000 2.583 388 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.292 388 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.292 388 G C 0.290 174.846 174.900 -0.573 0.000 1.203 388 G CA 0.102 45.028 45.100 -0.290 0.000 0.987 388 G HN 0.420 nan 8.290 nan 0.000 0.554 389 F N 2.915 122.696 119.950 -0.282 0.000 2.732 389 F HA 0.433 4.960 4.527 -0.000 0.000 0.303 389 F C 2.173 177.865 175.800 -0.179 0.000 1.110 389 F CA 1.083 58.789 58.000 -0.490 0.000 1.355 389 F CB 0.283 39.026 39.000 -0.428 0.000 1.081 389 F HN 1.552 nan 8.300 nan 0.000 0.565 390 G N 1.001 109.843 108.800 0.069 0.000 2.187 390 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.261 390 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.261 390 G C 0.153 175.144 174.900 0.152 0.000 1.000 390 G CA 0.472 45.653 45.100 0.136 0.000 0.718 390 G HN 0.509 nan 8.290 nan 0.000 0.519 391 V N -4.930 115.085 119.914 0.168 0.000 3.113 391 V HA 1.010 5.130 4.120 -0.000 0.000 0.316 391 V C -0.298 176.032 176.094 0.394 0.000 1.125 391 V CA -1.459 60.978 62.300 0.230 0.000 1.026 391 V CB 2.223 34.168 31.823 0.204 0.000 1.080 391 V HN 0.115 nan 8.190 nan 0.000 0.444 392 E N 0.813 121.232 120.200 0.366 0.000 2.299 392 E HA 0.561 4.911 4.350 -0.000 0.000 0.265 392 E C -1.279 175.397 176.600 0.125 0.000 0.911 392 E CA -0.858 55.717 56.400 0.291 0.000 0.789 392 E CB 2.530 32.294 29.700 0.107 0.000 1.246 392 E HN 0.779 nan 8.360 nan 0.000 0.427 393 L N 2.401 123.349 121.223 -0.459 0.000 2.319 393 L HA 0.246 4.586 4.340 -0.000 0.000 0.280 393 L C -0.028 176.665 176.870 -0.295 0.000 1.099 393 L CA -0.205 54.246 54.840 -0.648 0.000 0.828 393 L CB 0.288 41.632 42.059 -1.192 0.000 1.150 393 L HN 0.276 nan 8.230 nan 0.000 0.442 394 N N 4.187 122.785 118.700 -0.170 0.000 2.421 394 N HA 0.082 4.822 4.740 -0.000 0.000 0.260 394 N C 0.569 175.958 175.510 -0.203 0.000 1.173 394 N CA 0.122 53.091 53.050 -0.134 0.000 0.960 394 N CB 0.304 38.750 38.487 -0.067 0.000 1.273 394 N HN 0.529 nan 8.380 nan 0.000 0.497 395 R N 1.684 122.051 120.500 -0.221 0.000 2.307 395 R HA -0.006 4.334 4.340 -0.000 0.000 0.199 395 R C -0.010 176.165 176.300 -0.207 0.000 1.000 395 R CA 0.358 56.303 56.100 -0.258 0.000 1.023 395 R CB 0.247 30.402 30.300 -0.242 0.000 0.908 395 R HN 0.549 nan 8.270 nan 0.000 0.473 396 D N 0.131 120.427 120.400 -0.174 0.000 2.348 396 D HA -0.042 4.598 4.640 -0.000 0.000 0.216 396 D C 0.610 176.726 176.300 -0.308 0.000 0.970 396 D CA 0.372 54.265 54.000 -0.178 0.000 0.889 396 D CB -0.050 40.674 40.800 -0.126 0.000 0.912 396 D HN 0.073 nan 8.370 nan 0.000 0.524 397 C N 1.237 120.362 119.300 -0.292 0.000 2.649 397 C HA 0.087 4.547 4.460 -0.000 0.000 0.377 397 C C 0.850 175.604 174.990 -0.392 0.000 1.321 397 C CA -0.591 58.209 59.018 -0.363 0.000 2.368 397 C CB 0.053 27.672 27.740 -0.202 0.000 2.597 397 C HN 0.354 nan 8.230 nan 0.000 0.678 398 H N 2.146 121.162 119.070 -0.091 0.000 2.882 398 H HA 0.255 4.811 4.556 -0.000 0.000 0.258 398 H C -0.440 174.798 175.328 -0.151 0.000 1.579 398 H CA -0.426 55.557 56.048 -0.108 0.000 1.340 398 H CB -0.225 29.491 29.762 -0.076 0.000 1.645 398 H HN 0.314 nan 8.280 nan 0.000 0.541 399 L N 2.882 124.033 121.223 -0.121 0.000 2.410 399 L HA 0.061 4.401 4.340 -0.000 0.000 0.273 399 L C 0.652 177.474 176.870 -0.080 0.000 1.144 399 L CA 0.376 55.113 54.840 -0.171 0.000 0.863 399 L CB 0.059 41.850 42.059 -0.447 0.000 1.140 399 L HN 0.170 nan 8.230 nan 0.000 0.463 400 K N 2.525 122.784 120.400 -0.234 0.000 2.159 400 K HA 0.495 4.815 4.320 -0.000 0.000 0.266 400 K C -0.219 176.346 176.600 -0.058 0.000 0.975 400 K CA -0.582 55.529 56.287 -0.293 0.000 0.865 400 K CB 1.075 33.065 32.500 -0.849 0.000 1.087 400 K HN 0.268 nan 8.250 nan 0.000 0.446 401 R N 4.294 124.819 120.500 0.042 0.000 2.332 401 R HA 0.276 4.616 4.340 -0.000 0.000 0.306 401 R C -1.681 174.579 176.300 -0.067 0.000 1.117 401 R CA -1.268 54.794 56.100 -0.063 0.000 1.108 401 R CB 0.537 30.771 30.300 -0.109 0.000 1.126 401 R HN 0.442 nan 8.270 nan 0.000 0.548 402 P HA -0.033 nan 4.420 nan 0.000 0.231 402 P C -0.846 176.123 177.300 -0.553 0.000 1.168 402 P CA 0.846 63.782 63.100 -0.273 0.000 0.779 402 P CB 0.347 31.862 31.700 -0.308 0.000 0.844 403 Y N -0.553 119.763 120.300 0.026 0.000 2.581 403 Y HA 0.475 5.025 4.550 -0.000 0.000 0.345 403 Y C 0.617 176.484 175.900 -0.055 0.000 1.036 403 Y CA -0.714 57.379 58.100 -0.011 0.000 1.042 403 Y CB 1.922 40.369 38.460 -0.022 0.000 1.289 403 Y HN -0.147 nan 8.280 nan 0.000 0.471 404 S N 0.358 116.139 115.700 0.134 0.000 2.685 404 S HA 0.801 5.270 4.470 -0.000 0.000 0.282 404 S C -1.450 173.206 174.600 0.094 0.000 1.159 404 S CA -0.760 57.463 58.200 0.039 0.000 0.833 404 S CB 2.762 65.922 63.200 -0.067 0.000 1.151 404 S HN 0.952 nan 8.310 nan 0.000 0.485 405 H N -1.144 117.895 119.070 -0.053 0.000 2.928 405 H HA 0.634 5.190 4.556 -0.000 0.000 0.285 405 H C -0.487 174.818 175.328 -0.037 0.000 1.438 405 H CA -0.113 55.903 56.048 -0.052 0.000 1.176 405 H CB 0.150 29.869 29.762 -0.071 0.000 1.864 405 H HN 1.163 nan 8.280 nan 0.000 0.567 406 E N 0.000 120.240 120.200 0.066 0.000 2.725 406 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 406 E CA 0.000 56.407 56.400 0.012 0.000 0.976 406 E CB 0.000 29.700 29.700 0.000 0.000 0.812 406 E HN 0.000 nan 8.360 nan 0.000 0.440