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 1gqq_1_B DATA FIRST_RESID 19 DATA SEQUENCE QQIHFIGIGG AGMSGIAEIL LNEGYQISGS DIADGVVTQR LAQAGAKIYI DATA SEQUENCE GHAEEHIEGA SVVVVSSAIK DDNPELVTSK QKRIPVIQRA QMLAEIMRFR DATA SEQUENCE HGIAVAGTHG KTTTTAMISM IYTQAKLDPT FVXXXXXXXX XXXXXXXXXR DATA SEQUENCE YLIAEADEXX XXFLHLQPMV SVVTNMEPXX XXXXXXXFEK MKATYVKFLH DATA SEQUENCE NLPFYGLAVM CADDPVLMEL VPKVGRQVIT YGFSEQADYR IEDYEQTGFQ DATA SEQUENCE GHYTVICPNN ERINVLLNVP GKHNALNATA ALAVAKEEGI ANEAILEALA DATA SEQUENCE DFQGAGRRFD QLGEFIRPNG KVRLVDDYGH HPTEVGVTIK AAREGWGDKR DATA SEQUENCE IVMIFQPHRY SRTRDLFDDF VQVLSQVDAL IMLDVYAAGE APIVGADSKS DATA SEQUENCE LCRSIRNLGK VDPILVSDTS QLGDVLDQII QDGDLILAQG AGSVSKISRG DATA SEQUENCE LAESWKN 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 19 Q HA 0.000 nan 4.340 nan 0.000 0.214 19 Q C 0.000 176.105 176.000 0.175 0.000 1.003 19 Q CA 0.000 55.907 55.803 0.174 0.000 1.022 19 Q CB 0.000 28.814 28.738 0.126 0.000 1.108 20 Q N 1.597 121.464 119.800 0.111 0.000 2.307 20 Q HA 0.599 4.939 4.340 0.000 0.000 0.262 20 Q C -1.255 174.790 176.000 0.074 0.000 0.961 20 Q CA -0.610 55.259 55.803 0.111 0.000 0.882 20 Q CB 1.299 30.105 28.738 0.113 0.000 1.264 20 Q HN 0.381 nan 8.270 nan 0.000 0.446 21 I N 3.605 124.222 120.570 0.080 0.000 2.312 21 I HA 0.234 4.404 4.170 0.000 0.000 0.290 21 I C -0.562 175.613 176.117 0.097 0.000 1.008 21 I CA -0.649 60.653 61.300 0.003 0.000 1.226 21 I CB 1.055 39.020 38.000 -0.060 0.000 1.371 21 I HN 0.623 nan 8.210 nan 0.000 0.468 22 H N 6.258 125.288 119.070 -0.067 0.000 2.457 22 H HA 0.549 5.105 4.556 0.000 0.000 0.335 22 H C -1.479 173.812 175.328 -0.063 0.000 1.115 22 H CA -0.411 55.671 56.048 0.056 0.000 1.219 22 H CB 0.981 30.783 29.762 0.067 0.000 1.471 22 H HN 0.288 nan 8.280 nan 0.000 0.491 23 F N 5.085 124.793 119.950 -0.402 0.000 2.444 23 F HA 0.327 4.854 4.527 0.000 0.000 0.342 23 F C -0.086 175.603 175.800 -0.184 0.000 1.121 23 F CA -0.801 57.082 58.000 -0.195 0.000 0.997 23 F CB 0.997 39.919 39.000 -0.131 0.000 1.130 23 F HN 0.385 nan 8.300 nan 0.000 0.454 24 I N 3.367 124.026 120.570 0.149 0.000 2.337 24 I HA 0.317 4.487 4.170 0.000 0.000 0.291 24 I C 0.837 177.052 176.117 0.164 0.000 1.046 24 I CA -0.203 61.194 61.300 0.162 0.000 1.324 24 I CB 0.318 38.360 38.000 0.071 0.000 1.409 24 I HN 0.894 nan 8.210 nan 0.000 0.494 25 G N 5.805 114.747 108.800 0.236 0.000 2.401 25 G HA2 -0.252 3.708 3.960 0.000 0.000 0.283 25 G HA3 -0.252 3.708 3.960 0.000 0.000 0.283 25 G C 0.525 175.497 174.900 0.121 0.000 1.117 25 G CA 0.008 45.228 45.100 0.201 0.000 1.051 25 G HN 0.778 nan 8.290 nan 0.000 0.510 26 I N -0.134 120.487 120.570 0.085 0.000 2.830 26 I HA 0.076 4.246 4.170 0.000 0.000 0.263 26 I C 2.347 178.434 176.117 -0.050 0.000 1.230 26 I CA 1.507 62.799 61.300 -0.014 0.000 1.480 26 I CB -0.138 37.805 38.000 -0.096 0.000 1.095 26 I HN 0.358 nan 8.210 nan 0.000 0.455 27 G N 0.643 109.440 108.800 -0.006 0.000 2.432 27 G HA2 -0.138 3.822 3.960 0.000 0.000 0.219 27 G HA3 -0.138 3.822 3.960 0.000 0.000 0.219 27 G C 1.030 175.920 174.900 -0.017 0.000 1.135 27 G CA 0.437 45.526 45.100 -0.019 0.000 0.767 27 G HN 0.516 nan 8.290 nan 0.000 0.550 28 G N 0.273 109.076 108.800 0.006 0.000 2.391 28 G HA2 0.459 4.419 3.960 0.000 0.000 0.234 28 G HA3 0.459 4.419 3.960 0.000 0.000 0.234 28 G C 0.281 175.174 174.900 -0.011 0.000 1.284 28 G CA 0.283 45.388 45.100 0.009 0.000 0.873 28 G HN 0.607 nan 8.290 nan 0.000 0.549 29 A N 1.151 123.967 122.820 -0.007 0.000 2.401 29 A HA 0.656 4.976 4.320 0.000 0.000 0.259 29 A C 1.452 179.036 177.584 -0.000 0.000 1.103 29 A CA 0.880 52.909 52.037 -0.014 0.000 0.789 29 A CB 0.380 19.376 19.000 -0.006 0.000 1.035 29 A HN 2.450 nan 8.150 nan 0.000 0.491 30 G N 0.979 109.777 108.800 -0.003 0.000 2.376 30 G HA2 -0.218 3.742 3.960 0.000 0.000 0.208 30 G HA3 -0.218 3.742 3.960 0.000 0.000 0.208 30 G C 0.953 175.867 174.900 0.023 0.000 1.032 30 G CA 0.513 45.623 45.100 0.016 0.000 0.641 30 G HN 0.514 nan 8.290 nan 0.000 0.503 31 M N 1.518 121.123 119.600 0.009 0.000 2.545 31 M HA 0.129 4.609 4.480 0.000 0.000 0.264 31 M C 2.727 178.939 176.300 -0.148 0.000 1.155 31 M CA 1.868 57.179 55.300 0.019 0.000 1.162 31 M CB -0.341 32.299 32.600 0.068 0.000 1.330 31 M HN 0.457 nan 8.290 nan 0.000 0.479 32 S N 0.391 116.003 115.700 -0.147 0.000 2.383 32 S HA -0.036 4.434 4.470 0.000 0.000 0.227 32 S C 2.052 176.540 174.600 -0.187 0.000 1.026 32 S CA 1.222 59.294 58.200 -0.214 0.000 0.981 32 S CB -1.277 61.839 63.200 -0.140 0.000 0.818 32 S HN 0.516 nan 8.310 nan 0.000 0.472 33 G N 2.253 110.988 108.800 -0.108 0.000 2.459 33 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 33 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 33 G C 1.371 176.232 174.900 -0.065 0.000 1.183 33 G CA 1.069 46.121 45.100 -0.079 0.000 0.776 33 G HN 0.511 nan 8.290 nan 0.000 0.552 34 I N 1.535 122.087 120.570 -0.029 0.000 2.226 34 I HA -0.139 4.031 4.170 0.000 0.000 0.245 34 I C 3.245 179.366 176.117 0.008 0.000 1.100 34 I CA 1.066 62.391 61.300 0.041 0.000 1.374 34 I CB -0.144 37.943 38.000 0.144 0.000 1.057 34 I HN 0.246 nan 8.210 nan 0.000 0.413 35 A N 0.042 122.710 122.820 -0.253 0.000 1.865 35 A HA -0.305 4.015 4.320 0.000 0.000 0.217 35 A C 2.299 179.784 177.584 -0.166 0.000 1.191 35 A CA 2.181 53.944 52.037 -0.456 0.000 0.623 35 A CB -0.766 17.657 19.000 -0.962 0.000 0.826 35 A HN 0.470 nan 8.150 nan 0.000 0.444 36 E N -0.283 119.822 120.200 -0.158 0.000 2.058 36 E HA -0.182 4.168 4.350 0.000 0.000 0.194 36 E C 1.871 178.451 176.600 -0.033 0.000 0.997 36 E CA 1.505 57.849 56.400 -0.093 0.000 0.801 36 E CB -0.265 29.376 29.700 -0.099 0.000 0.746 36 E HN 0.681 nan 8.360 nan 0.000 0.450 37 I N 0.720 121.280 120.570 -0.017 0.000 2.226 37 I HA -0.289 3.881 4.170 0.000 0.000 0.245 37 I C 2.414 178.574 176.117 0.071 0.000 1.100 37 I CA 0.853 62.166 61.300 0.023 0.000 1.374 37 I CB -0.276 37.743 38.000 0.032 0.000 1.057 37 I HN 0.209 nan 8.210 nan 0.000 0.413 38 L N -0.058 121.222 121.223 0.095 0.000 2.131 38 L HA -0.225 4.115 4.340 0.000 0.000 0.210 38 L C 2.500 179.498 176.870 0.214 0.000 1.092 38 L CA 0.901 55.844 54.840 0.171 0.000 0.759 38 L CB -0.255 41.906 42.059 0.170 0.000 0.903 38 L HN 0.300 nan 8.230 nan 0.000 0.435 39 L N -0.270 121.023 121.223 0.118 0.000 2.095 39 L HA -0.112 4.228 4.340 0.000 0.000 0.204 39 L C 2.158 179.064 176.870 0.061 0.000 1.080 39 L CA 1.625 56.519 54.840 0.091 0.000 0.759 39 L CB -0.783 41.294 42.059 0.031 0.000 0.914 39 L HN 0.237 nan 8.230 nan 0.000 0.439 40 N N -0.440 118.285 118.700 0.041 0.000 2.396 40 N HA -0.180 4.560 4.740 0.000 0.000 0.180 40 N C 1.667 177.190 175.510 0.023 0.000 1.028 40 N CA 0.698 53.761 53.050 0.020 0.000 0.893 40 N CB 0.097 38.590 38.487 0.009 0.000 0.967 40 N HN 0.503 nan 8.380 nan 0.000 0.440 41 E N -0.066 120.170 120.200 0.060 0.000 2.153 41 E HA -0.107 4.243 4.350 0.000 0.000 0.194 41 E C 0.811 177.382 176.600 -0.048 0.000 0.988 41 E CA 1.104 57.531 56.400 0.044 0.000 0.811 41 E CB 0.084 29.883 29.700 0.166 0.000 0.746 41 E HN 0.411 nan 8.360 nan 0.000 0.466 42 G N -1.423 107.364 108.800 -0.021 0.000 2.205 42 G HA2 -0.218 3.742 3.960 0.000 0.000 0.180 42 G HA3 -0.218 3.742 3.960 0.000 0.000 0.180 42 G C -0.097 174.740 174.900 -0.106 0.000 1.004 42 G CA 0.028 45.076 45.100 -0.086 0.000 0.670 42 G HN 0.187 nan 8.290 nan 0.000 0.496 43 Y N 1.015 121.326 120.300 0.019 0.000 2.262 43 Y HA 0.472 5.022 4.550 -0.000 0.000 0.402 43 Y C 1.410 177.331 175.900 0.036 0.000 1.320 43 Y CA 0.566 58.684 58.100 0.030 0.000 1.895 43 Y CB 0.294 38.782 38.460 0.047 0.000 1.662 43 Y HN 0.180 nan 8.280 nan 0.000 0.671 44 Q N 1.422 121.377 119.800 0.259 0.000 2.303 44 Q HA 0.391 4.731 4.340 0.000 0.000 0.267 44 Q C -1.561 174.536 176.000 0.161 0.000 1.011 44 Q CA -0.587 55.309 55.803 0.155 0.000 0.740 44 Q CB 1.893 30.703 28.738 0.119 0.000 1.250 44 Q HN 0.317 nan 8.270 nan 0.000 0.458 45 I N 1.979 122.633 120.570 0.139 0.000 2.437 45 I HA 0.478 4.648 4.170 0.000 0.000 0.298 45 I C 0.573 176.762 176.117 0.119 0.000 0.984 45 I CA -0.405 60.991 61.300 0.159 0.000 1.214 45 I CB 1.428 39.509 38.000 0.135 0.000 1.365 45 I HN 0.668 nan 8.210 nan 0.000 0.469 46 S N 2.804 118.603 115.700 0.165 0.000 2.618 46 S HA 0.997 5.467 4.470 0.000 0.000 0.277 46 S C -0.518 174.067 174.600 -0.024 0.000 1.138 46 S CA -0.605 57.671 58.200 0.127 0.000 0.844 46 S CB 2.624 66.019 63.200 0.326 0.000 1.127 46 S HN 1.128 nan 8.310 nan 0.000 0.474 47 G N 0.101 108.813 108.800 -0.146 0.000 2.547 47 G HA2 0.605 4.565 3.960 0.000 0.000 0.291 47 G HA3 0.605 4.565 3.960 0.000 0.000 0.291 47 G C -1.150 173.740 174.900 -0.017 0.000 1.471 47 G CA -0.106 44.797 45.100 -0.328 0.000 0.798 47 G HN 1.653 nan 8.290 nan 0.000 0.504 48 S N -0.175 115.592 115.700 0.110 0.000 2.568 48 S HA 0.859 5.329 4.470 0.000 0.000 0.293 48 S C -1.660 173.080 174.600 0.233 0.000 1.089 48 S CA -0.688 57.690 58.200 0.296 0.000 0.945 48 S CB 2.991 66.537 63.200 0.576 0.000 1.077 48 S HN 0.666 nan 8.310 nan 0.000 0.485 49 D N 0.397 120.866 120.400 0.115 0.000 2.736 49 D HA 0.280 4.920 4.640 0.000 0.000 0.223 49 D C 1.234 177.459 176.300 -0.124 0.000 1.231 49 D CA -0.625 53.393 54.000 0.030 0.000 0.818 49 D CB 1.777 42.598 40.800 0.035 0.000 1.587 49 D HN 0.669 nan 8.370 nan 0.000 0.463 50 I N -0.600 119.867 120.570 -0.172 0.000 2.493 50 I HA 0.178 4.348 4.170 0.000 0.000 0.254 50 I C 0.628 176.707 176.117 -0.064 0.000 1.160 50 I CA 0.676 61.879 61.300 -0.161 0.000 1.445 50 I CB -0.089 37.861 38.000 -0.083 0.000 1.086 50 I HN 0.180 nan 8.210 nan 0.000 0.433 51 A N 1.299 124.099 122.820 -0.034 0.000 2.355 51 A HA 0.505 4.825 4.320 0.000 0.000 0.317 51 A C -0.842 176.732 177.584 -0.017 0.000 1.094 51 A CA -0.574 51.452 52.037 -0.018 0.000 0.764 51 A CB 1.415 20.410 19.000 -0.007 0.000 1.230 51 A HN 0.248 nan 8.150 nan 0.000 0.448 52 D N 0.252 120.642 120.400 -0.017 0.000 2.414 52 D HA 0.681 5.321 4.640 0.000 0.000 0.251 52 D C 0.626 176.915 176.300 -0.019 0.000 1.252 52 D CA 1.298 55.286 54.000 -0.020 0.000 0.999 52 D CB 1.404 42.193 40.800 -0.019 0.000 1.093 52 D HN 1.101 nan 8.370 nan 0.000 0.515 53 G N -1.543 107.244 108.800 -0.023 0.000 2.343 53 G HA2 0.117 4.077 3.960 0.000 0.000 0.289 53 G HA3 0.117 4.077 3.960 0.000 0.000 0.289 53 G C 0.734 175.619 174.900 -0.025 0.000 1.295 53 G CA -0.105 44.982 45.100 -0.021 0.000 0.869 53 G HN 0.362 nan 8.290 nan 0.000 0.522 54 V N 0.278 120.178 119.914 -0.023 0.000 2.218 54 V HA -0.228 3.892 4.120 0.000 0.000 0.251 54 V C 2.958 179.031 176.094 -0.034 0.000 1.057 54 V CA 2.740 65.025 62.300 -0.025 0.000 1.022 54 V CB -1.757 30.053 31.823 -0.022 0.000 0.645 54 V HN 0.917 nan 8.190 nan 0.000 0.451 55 V N 1.391 121.283 119.914 -0.038 0.000 2.227 55 V HA -0.395 3.725 4.120 0.000 0.000 0.249 55 V C 2.884 178.942 176.094 -0.060 0.000 1.046 55 V CA 3.747 66.016 62.300 -0.051 0.000 1.015 55 V CB -2.087 29.704 31.823 -0.053 0.000 0.648 55 V HN 0.860 nan 8.190 nan 0.000 0.460 56 T N -1.475 113.044 114.554 -0.058 0.000 2.653 56 T HA -0.404 3.946 4.350 0.000 0.000 0.267 56 T C 1.796 176.458 174.700 -0.064 0.000 1.037 56 T CA 2.316 64.377 62.100 -0.065 0.000 1.159 56 T CB -0.633 68.203 68.868 -0.054 0.000 0.859 56 T HN 0.506 nan 8.240 nan 0.000 0.449 57 Q N 0.810 120.579 119.800 -0.052 0.000 2.084 57 Q HA 0.000 4.340 4.340 0.000 0.000 0.202 57 Q C 2.580 178.550 176.000 -0.050 0.000 0.978 57 Q CA 1.484 57.258 55.803 -0.049 0.000 0.844 57 Q CB -0.525 28.191 28.738 -0.038 0.000 0.898 57 Q HN 0.661 nan 8.270 nan 0.000 0.426 58 R N 0.292 120.763 120.500 -0.050 0.000 2.080 58 R HA -0.115 4.225 4.340 0.000 0.000 0.236 58 R C 2.504 178.768 176.300 -0.060 0.000 1.137 58 R CA 1.167 57.237 56.100 -0.051 0.000 0.943 58 R CB -0.289 29.980 30.300 -0.052 0.000 0.846 58 R HN 0.201 nan 8.270 nan 0.000 0.431 59 L N -0.222 120.956 121.223 -0.074 0.000 1.976 59 L HA -0.180 4.160 4.340 0.000 0.000 0.209 59 L C 2.704 179.527 176.870 -0.077 0.000 1.071 59 L CA 1.436 56.223 54.840 -0.088 0.000 0.746 59 L CB -0.672 41.318 42.059 -0.115 0.000 0.890 59 L HN 0.313 nan 8.230 nan 0.000 0.432 60 A N -0.533 122.240 122.820 -0.079 0.000 1.958 60 A HA -0.311 4.009 4.320 0.000 0.000 0.221 60 A C 2.144 179.691 177.584 -0.062 0.000 1.178 60 A CA 2.014 54.005 52.037 -0.078 0.000 0.642 60 A CB -0.636 18.315 19.000 -0.082 0.000 0.816 60 A HN 0.576 nan 8.150 nan 0.000 0.453 61 Q N -1.303 118.465 119.800 -0.054 0.000 2.436 61 Q HA 0.103 4.443 4.340 0.000 0.000 0.209 61 Q C 1.991 177.968 176.000 -0.039 0.000 0.965 61 Q CA 0.768 56.545 55.803 -0.043 0.000 0.910 61 Q CB -0.199 28.516 28.738 -0.038 0.000 0.980 61 Q HN 0.718 nan 8.270 nan 0.000 0.491 62 A N -0.084 122.711 122.820 -0.043 0.000 2.195 62 A HA 0.357 4.677 4.320 0.000 0.000 0.210 62 A C 1.204 178.770 177.584 -0.030 0.000 1.165 62 A CA 0.762 52.777 52.037 -0.036 0.000 0.806 62 A CB 0.351 19.327 19.000 -0.040 0.000 0.847 62 A HN 0.348 nan 8.150 nan 0.000 0.482 63 G N -1.645 107.133 108.800 -0.037 0.000 2.338 63 G HA2 0.361 4.321 3.960 0.000 0.000 0.115 63 G HA3 0.361 4.321 3.960 0.000 0.000 0.115 63 G C -0.102 174.779 174.900 -0.033 0.000 1.053 63 G CA -0.079 45.002 45.100 -0.031 0.000 0.733 63 G HN 1.340 nan 8.290 nan 0.000 0.482 64 A N 0.223 123.011 122.820 -0.054 0.000 2.330 64 A HA 0.822 5.143 4.320 0.000 0.000 0.327 64 A C 0.195 177.722 177.584 -0.094 0.000 1.155 64 A CA -0.631 51.369 52.037 -0.062 0.000 0.803 64 A CB 1.090 20.040 19.000 -0.084 0.000 1.208 64 A HN 0.258 nan 8.150 nan 0.000 0.477 65 K N 2.671 123.009 120.400 -0.103 0.000 2.266 65 K HA 0.330 4.650 4.320 0.000 0.000 0.274 65 K C -0.926 175.501 176.600 -0.288 0.000 1.090 65 K CA -0.266 55.890 56.287 -0.218 0.000 0.925 65 K CB 0.360 32.731 32.500 -0.215 0.000 1.225 65 K HN 0.512 nan 8.250 nan 0.000 0.458 66 I N 4.749 125.148 120.570 -0.285 0.000 2.307 66 I HA 0.130 4.300 4.170 0.000 0.000 0.289 66 I C -0.386 175.568 176.117 -0.271 0.000 1.021 66 I CA -0.745 60.432 61.300 -0.205 0.000 1.224 66 I CB 0.275 38.201 38.000 -0.122 0.000 1.376 66 I HN 0.403 nan 8.210 nan 0.000 0.470 67 Y N 6.348 126.571 120.300 -0.128 0.000 2.383 67 Y HA 0.361 4.911 4.550 0.000 0.000 0.344 67 Y C 0.756 176.593 175.900 -0.104 0.000 0.986 67 Y CA -0.428 57.509 58.100 -0.272 0.000 1.175 67 Y CB 0.727 38.701 38.460 -0.810 0.000 1.152 67 Y HN 0.356 nan 8.280 nan 0.000 0.511 68 I N 4.177 124.783 120.570 0.061 0.000 2.436 68 I HA 0.441 4.611 4.170 0.000 0.000 0.289 68 I C 0.739 176.898 176.117 0.071 0.000 1.083 68 I CA 0.154 61.477 61.300 0.037 0.000 1.372 68 I CB -0.149 37.858 38.000 0.011 0.000 1.408 68 I HN 0.821 nan 8.210 nan 0.000 0.516 69 G N 4.689 113.477 108.800 -0.020 0.000 2.784 69 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 69 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 69 G C -0.834 174.084 174.900 0.031 0.000 1.156 69 G CA -1.048 44.005 45.100 -0.078 0.000 0.757 69 G HN 0.639 nan 8.290 nan 0.000 0.642 70 H N 0.182 119.326 119.070 0.125 0.000 2.620 70 H HA 0.688 5.245 4.556 0.000 0.000 0.313 70 H C 0.587 175.847 175.328 -0.113 0.000 1.075 70 H CA 0.497 56.578 56.048 0.056 0.000 1.397 70 H CB 1.455 31.243 29.762 0.042 0.000 1.446 70 H HN 1.477 nan 8.280 nan 0.000 0.493 71 A N 3.109 125.772 122.820 -0.261 0.000 2.509 71 A HA 0.200 4.520 4.320 0.000 0.000 0.282 71 A C 0.868 178.135 177.584 -0.529 0.000 1.054 71 A CA -0.849 50.916 52.037 -0.453 0.000 0.820 71 A CB 0.523 19.196 19.000 -0.545 0.000 1.333 71 A HN 0.790 nan 8.150 nan 0.000 0.409 72 E N 1.324 121.358 120.200 -0.276 0.000 2.477 72 E HA -0.283 4.067 4.350 0.000 0.000 0.210 72 E C 0.394 176.845 176.600 -0.248 0.000 1.099 72 E CA 1.903 58.172 56.400 -0.219 0.000 0.899 72 E CB -0.137 29.478 29.700 -0.142 0.000 0.833 72 E HN 0.743 nan 8.360 nan 0.000 0.576 73 E N -0.373 119.613 120.200 -0.357 0.000 2.474 73 E HA 0.060 4.410 4.350 0.000 0.000 0.195 73 E C 0.684 177.140 176.600 -0.240 0.000 1.039 73 E CA 0.175 56.430 56.400 -0.241 0.000 0.881 73 E CB 0.174 29.774 29.700 -0.167 0.000 0.970 73 E HN 0.516 nan 8.360 nan 0.000 0.486 74 H N -0.347 118.424 119.070 -0.499 0.000 2.533 74 H HA 0.214 4.770 4.556 0.000 0.000 0.271 74 H C 1.087 176.152 175.328 -0.438 0.000 1.000 74 H CA -0.036 55.529 56.048 -0.804 0.000 1.149 74 H CB 0.486 29.726 29.762 -0.870 0.000 1.375 74 H HN 0.099 nan 8.280 nan 0.000 0.582 75 I N 1.669 122.080 120.570 -0.264 0.000 3.806 75 I HA -0.040 4.130 4.170 0.000 0.000 0.321 75 I C 0.738 176.786 176.117 -0.116 0.000 1.315 75 I CA 0.073 61.192 61.300 -0.302 0.000 1.148 75 I CB -0.073 37.791 38.000 -0.228 0.000 1.028 75 I HN 0.270 nan 8.210 nan 0.000 0.415 76 E N 1.292 121.479 120.200 -0.021 0.000 2.351 76 E HA 0.038 4.388 4.350 0.000 0.000 0.266 76 E C 0.970 177.609 176.600 0.065 0.000 1.031 76 E CA 0.759 57.182 56.400 0.038 0.000 0.911 76 E CB 0.417 30.170 29.700 0.087 0.000 0.986 76 E HN 0.511 nan 8.360 nan 0.000 0.446 77 G N 2.966 111.791 108.800 0.042 0.000 2.179 77 G HA2 -0.309 3.651 3.960 0.000 0.000 0.257 77 G HA3 -0.309 3.651 3.960 0.000 0.000 0.257 77 G C 0.296 175.231 174.900 0.058 0.000 1.010 77 G CA 0.319 45.449 45.100 0.050 0.000 0.736 77 G HN 0.820 nan 8.290 nan 0.000 0.513 78 A N -0.908 121.940 122.820 0.047 0.000 2.272 78 A HA 0.856 5.176 4.320 0.000 0.000 0.275 78 A C 1.320 178.921 177.584 0.029 0.000 1.096 78 A CA 0.885 52.955 52.037 0.055 0.000 0.822 78 A CB 0.821 19.852 19.000 0.053 0.000 1.088 78 A HN 0.922 nan 8.150 nan 0.000 0.495 79 S N -1.669 114.045 115.700 0.023 0.000 2.619 79 S HA 0.351 4.821 4.470 0.000 0.000 0.238 79 S C 0.054 174.645 174.600 -0.016 0.000 1.068 79 S CA 0.562 58.767 58.200 0.007 0.000 0.926 79 S CB 0.585 63.796 63.200 0.018 0.000 0.864 79 S HN 1.331 nan 8.310 nan 0.000 0.493 80 V N 1.352 121.247 119.914 -0.032 0.000 3.077 80 V HA 0.626 4.746 4.120 0.000 0.000 0.299 80 V C -2.098 173.948 176.094 -0.080 0.000 1.276 80 V CA -0.590 61.671 62.300 -0.064 0.000 0.993 80 V CB 2.202 33.966 31.823 -0.098 0.000 1.076 80 V HN -0.017 nan 8.190 nan 0.000 0.434 81 V N 6.085 125.947 119.914 -0.087 0.000 2.409 81 V HA 0.522 4.642 4.120 0.000 0.000 0.291 81 V C -0.221 175.765 176.094 -0.180 0.000 1.020 81 V CA -0.503 61.747 62.300 -0.084 0.000 0.848 81 V CB 1.837 33.651 31.823 -0.015 0.000 0.990 81 V HN 0.727 nan 8.190 nan 0.000 0.430 82 V N 6.227 125.928 119.914 -0.356 0.000 2.465 82 V HA 0.512 4.632 4.120 0.000 0.000 0.279 82 V C -0.011 175.981 176.094 -0.170 0.000 1.045 82 V CA -0.385 61.679 62.300 -0.394 0.000 0.938 82 V CB 1.565 32.840 31.823 -0.913 0.000 0.986 82 V HN 0.588 nan 8.190 nan 0.000 0.467 83 V N 3.818 123.685 119.914 -0.079 0.000 2.769 83 V HA 0.549 4.669 4.120 0.000 0.000 0.312 83 V C 0.402 176.505 176.094 0.015 0.000 1.061 83 V CA -0.433 61.861 62.300 -0.011 0.000 0.931 83 V CB 2.280 34.089 31.823 -0.022 0.000 1.010 83 V HN 1.025 nan 8.190 nan 0.000 0.433 84 S N 2.461 118.187 115.700 0.043 0.000 2.598 84 S HA 0.237 4.708 4.470 0.000 0.000 0.267 84 S C 0.808 175.422 174.600 0.023 0.000 1.189 84 S CA -0.070 58.156 58.200 0.044 0.000 1.010 84 S CB 0.719 63.953 63.200 0.057 0.000 1.084 84 S HN 0.623 nan 8.310 nan 0.000 0.541 85 S N -0.009 115.705 115.700 0.024 0.000 2.577 85 S HA 0.421 4.891 4.470 0.000 0.000 0.219 85 S C 1.061 175.672 174.600 0.020 0.000 0.962 85 S CA 0.008 58.219 58.200 0.018 0.000 0.921 85 S CB 0.056 63.267 63.200 0.018 0.000 0.789 85 S HN 0.823 nan 8.310 nan 0.000 0.497 86 A N 0.878 123.713 122.820 0.025 0.000 2.430 86 A HA 0.403 4.723 4.320 0.000 0.000 0.243 86 A C 0.293 177.890 177.584 0.022 0.000 1.254 86 A CA -0.124 51.930 52.037 0.028 0.000 0.914 86 A CB 0.112 19.136 19.000 0.039 0.000 0.998 86 A HN 0.302 nan 8.150 nan 0.000 0.515 87 I N 0.930 121.504 120.570 0.007 0.000 2.396 87 I HA 0.361 4.531 4.170 0.000 0.000 0.292 87 I C 0.191 176.298 176.117 -0.017 0.000 0.999 87 I CA 0.008 61.298 61.300 -0.017 0.000 1.310 87 I CB 0.942 38.921 38.000 -0.034 0.000 1.404 87 I HN 0.175 nan 8.210 nan 0.000 0.496 88 K N 3.774 124.160 120.400 -0.023 0.000 2.395 88 K HA 0.301 4.621 4.320 0.000 0.000 0.245 88 K C 0.525 177.113 176.600 -0.021 0.000 1.017 88 K CA -0.893 55.385 56.287 -0.015 0.000 0.852 88 K CB 1.693 34.191 32.500 -0.002 0.000 1.311 88 K HN 0.399 nan 8.250 nan 0.000 0.452 89 D N 1.150 121.541 120.400 -0.014 0.000 2.263 89 D HA -0.235 4.406 4.640 0.000 0.000 0.193 89 D C 0.612 176.900 176.300 -0.019 0.000 1.013 89 D CA 1.869 55.859 54.000 -0.015 0.000 0.892 89 D CB 0.166 40.960 40.800 -0.009 0.000 0.909 89 D HN 0.426 nan 8.370 nan 0.000 0.449 90 D N 0.221 120.611 120.400 -0.016 0.000 2.333 90 D HA -0.041 4.599 4.640 0.000 0.000 0.208 90 D C 0.838 177.123 176.300 -0.023 0.000 0.984 90 D CA -0.054 53.937 54.000 -0.014 0.000 0.873 90 D CB -0.262 40.536 40.800 -0.003 0.000 0.935 90 D HN 0.105 nan 8.370 nan 0.000 0.521 91 N N 1.607 120.282 118.700 -0.042 0.000 2.219 91 N HA -0.094 4.646 4.740 0.000 0.000 0.263 91 N C -1.724 173.747 175.510 -0.064 0.000 1.269 91 N CA -0.537 52.468 53.050 -0.075 0.000 0.831 91 N CB 1.698 40.101 38.487 -0.141 0.000 1.059 91 N HN -0.059 nan 8.380 nan 0.000 0.475 92 P HA -0.044 nan 4.420 nan 0.000 0.215 92 P C 0.555 177.810 177.300 -0.075 0.000 1.157 92 P CA 1.287 64.355 63.100 -0.054 0.000 0.859 92 P CB 0.252 31.927 31.700 -0.042 0.000 0.786 93 E N -0.800 119.351 120.200 -0.081 0.000 2.204 93 E HA -0.128 4.222 4.350 0.000 0.000 0.194 93 E C 1.800 178.356 176.600 -0.072 0.000 0.989 93 E CA 0.416 56.766 56.400 -0.084 0.000 0.824 93 E CB -0.577 29.100 29.700 -0.038 0.000 0.756 93 E HN 0.104 nan 8.360 nan 0.000 0.477 94 L N 0.849 122.028 121.223 -0.073 0.000 2.005 94 L HA -0.102 4.238 4.340 0.000 0.000 0.207 94 L C 2.323 179.163 176.870 -0.050 0.000 1.072 94 L CA 1.438 56.243 54.840 -0.058 0.000 0.744 94 L CB -0.828 41.194 42.059 -0.062 0.000 0.895 94 L HN 0.060 nan 8.230 nan 0.000 0.433 95 V N -0.319 119.565 119.914 -0.050 0.000 2.343 95 V HA -0.273 3.847 4.120 0.000 0.000 0.247 95 V C 2.583 178.651 176.094 -0.044 0.000 1.051 95 V CA 2.765 65.040 62.300 -0.042 0.000 1.036 95 V CB -0.805 30.996 31.823 -0.038 0.000 0.654 95 V HN 0.839 nan 8.190 nan 0.000 0.451 96 T N -2.802 111.719 114.554 -0.054 0.000 2.812 96 T HA -0.124 4.226 4.350 0.000 0.000 0.264 96 T C 2.019 176.687 174.700 -0.054 0.000 1.042 96 T CA 1.603 63.669 62.100 -0.056 0.000 1.140 96 T CB -0.671 68.155 68.868 -0.071 0.000 0.870 96 T HN 0.508 nan 8.240 nan 0.000 0.445 97 S N 2.227 117.891 115.700 -0.059 0.000 2.369 97 S HA -0.174 4.296 4.470 0.000 0.000 0.225 97 S C 2.073 176.649 174.600 -0.041 0.000 1.043 97 S CA 1.758 59.926 58.200 -0.053 0.000 1.074 97 S CB -0.417 62.753 63.200 -0.051 0.000 0.962 97 S HN 0.628 nan 8.310 nan 0.000 0.433 98 K N 0.805 121.183 120.400 -0.037 0.000 2.103 98 K HA -0.178 4.142 4.320 0.000 0.000 0.207 98 K C 2.394 178.978 176.600 -0.027 0.000 1.048 98 K CA 1.362 57.632 56.287 -0.029 0.000 0.930 98 K CB -0.200 32.284 32.500 -0.027 0.000 0.716 98 K HN 0.408 nan 8.250 nan 0.000 0.444 99 Q N 1.097 120.878 119.800 -0.030 0.000 2.297 99 Q HA -0.073 4.267 4.340 0.000 0.000 0.204 99 Q C 0.824 176.808 176.000 -0.026 0.000 0.962 99 Q CA 1.147 56.934 55.803 -0.027 0.000 0.879 99 Q CB 0.325 29.046 28.738 -0.029 0.000 0.947 99 Q HN 0.122 nan 8.270 nan 0.000 0.462 100 K N -0.480 119.902 120.400 -0.030 0.000 2.397 100 K HA 0.190 4.510 4.320 0.000 0.000 0.202 100 K C -0.306 176.281 176.600 -0.022 0.000 1.022 100 K CA -0.114 56.157 56.287 -0.027 0.000 1.141 100 K CB 0.578 33.058 32.500 -0.033 0.000 0.857 100 K HN 0.059 nan 8.250 nan 0.000 0.514 101 R N 0.544 121.031 120.500 -0.021 0.000 3.774 101 R HA -0.143 4.197 4.340 0.000 0.000 0.320 101 R C -0.828 175.461 176.300 -0.018 0.000 1.175 101 R CA 0.436 56.526 56.100 -0.017 0.000 0.849 101 R CB -1.842 28.451 30.300 -0.012 0.000 1.365 101 R HN 0.202 nan 8.270 nan 0.000 0.502 102 I N 1.601 122.157 120.570 -0.023 0.000 2.331 102 I HA 0.313 4.483 4.170 0.000 0.000 0.292 102 I C -1.754 174.346 176.117 -0.028 0.000 0.998 102 I CA -2.353 58.932 61.300 -0.025 0.000 1.267 102 I CB 1.136 39.118 38.000 -0.030 0.000 1.386 102 I HN -0.217 nan 8.210 nan 0.000 0.476 103 P HA 0.072 nan 4.420 nan 0.000 0.268 103 P C -0.695 176.580 177.300 -0.042 0.000 1.205 103 P CA -0.105 62.976 63.100 -0.031 0.000 0.771 103 P CB 0.655 32.336 31.700 -0.032 0.000 0.858 104 V N 4.939 124.828 119.914 -0.041 0.000 2.350 104 V HA 0.343 4.463 4.120 0.000 0.000 0.285 104 V C 0.391 176.450 176.094 -0.057 0.000 1.014 104 V CA -0.380 61.890 62.300 -0.049 0.000 0.831 104 V CB 0.944 32.743 31.823 -0.039 0.000 1.000 104 V HN 0.418 nan 8.190 nan 0.000 0.433 105 I N 4.180 124.701 120.570 -0.082 0.000 2.437 105 I HA 0.378 4.548 4.170 0.000 0.000 0.298 105 I C 0.690 176.752 176.117 -0.092 0.000 0.984 105 I CA -0.300 60.946 61.300 -0.091 0.000 1.214 105 I CB 1.781 39.710 38.000 -0.118 0.000 1.365 105 I HN 0.631 nan 8.210 nan 0.000 0.469 106 Q N 3.978 123.729 119.800 -0.082 0.000 2.226 106 Q HA 0.218 4.558 4.340 0.000 0.000 0.171 106 Q C 1.222 177.183 176.000 -0.065 0.000 1.077 106 Q CA -0.433 55.331 55.803 -0.065 0.000 1.135 106 Q CB 0.693 29.398 28.738 -0.055 0.000 1.413 106 Q HN 0.526 nan 8.270 nan 0.000 0.589 107 R N -0.233 120.244 120.500 -0.038 0.000 2.052 107 R HA -0.023 4.317 4.340 0.000 0.000 0.224 107 R C 1.938 178.222 176.300 -0.027 0.000 1.149 107 R CA 1.318 57.412 56.100 -0.009 0.000 0.962 107 R CB -0.541 29.773 30.300 0.024 0.000 0.856 107 R HN 0.625 nan 8.270 nan 0.000 0.433 108 A N 1.208 123.999 122.820 -0.048 0.000 1.835 108 A HA -0.227 4.093 4.320 0.000 0.000 0.215 108 A C 2.155 179.658 177.584 -0.136 0.000 1.199 108 A CA 1.598 53.602 52.037 -0.054 0.000 0.615 108 A CB -0.974 18.015 19.000 -0.017 0.000 0.838 108 A HN 0.586 nan 8.150 nan 0.000 0.444 109 Q N -1.847 117.760 119.800 -0.321 0.000 2.182 109 Q HA -0.284 4.056 4.340 0.000 0.000 0.213 109 Q C 2.127 178.040 176.000 -0.146 0.000 1.000 109 Q CA 2.317 57.888 55.803 -0.387 0.000 0.889 109 Q CB -0.218 28.254 28.738 -0.443 0.000 0.932 109 Q HN 0.562 nan 8.270 nan 0.000 0.415 110 M N 0.060 119.594 119.600 -0.109 0.000 2.213 110 M HA -0.130 4.350 4.480 0.000 0.000 0.263 110 M C 1.984 178.275 176.300 -0.015 0.000 1.062 110 M CA 1.172 56.432 55.300 -0.066 0.000 1.105 110 M CB -0.664 31.890 32.600 -0.076 0.000 1.385 110 M HN 0.412 nan 8.290 nan 0.000 0.417 111 L N 0.396 121.618 121.223 -0.001 0.000 2.023 111 L HA 0.051 4.391 4.340 0.000 0.000 0.205 111 L C 2.363 179.259 176.870 0.043 0.000 1.073 111 L CA 2.071 56.932 54.840 0.035 0.000 0.745 111 L CB -1.096 40.988 42.059 0.042 0.000 0.900 111 L HN 0.183 nan 8.230 nan 0.000 0.435 112 A N -0.227 122.614 122.820 0.036 0.000 1.903 112 A HA -0.269 4.051 4.320 0.000 0.000 0.219 112 A C 2.166 179.780 177.584 0.050 0.000 1.191 112 A CA 2.049 54.123 52.037 0.061 0.000 0.638 112 A CB -0.862 18.196 19.000 0.098 0.000 0.823 112 A HN 0.631 nan 8.150 nan 0.000 0.451 113 E N -0.610 119.610 120.200 0.034 0.000 2.065 113 E HA -0.248 4.102 4.350 0.000 0.000 0.201 113 E C 1.907 178.555 176.600 0.079 0.000 1.016 113 E CA 1.602 58.030 56.400 0.047 0.000 0.818 113 E CB -0.503 29.211 29.700 0.023 0.000 0.749 113 E HN 0.651 nan 8.360 nan 0.000 0.453 114 I N 0.737 121.353 120.570 0.075 0.000 2.163 114 I HA -0.267 3.903 4.170 0.000 0.000 0.243 114 I C 2.654 178.835 176.117 0.107 0.000 1.085 114 I CA 1.076 62.437 61.300 0.102 0.000 1.347 114 I CB -0.146 37.906 38.000 0.088 0.000 1.044 114 I HN 0.120 nan 8.210 nan 0.000 0.408 115 M N -0.057 119.591 119.600 0.080 0.000 2.108 115 M HA -0.301 4.179 4.480 0.000 0.000 0.261 115 M C 2.428 178.752 176.300 0.041 0.000 1.066 115 M CA 1.816 57.156 55.300 0.068 0.000 1.107 115 M CB -0.313 32.321 32.600 0.056 0.000 1.356 115 M HN 0.201 nan 8.290 nan 0.000 0.406 116 R N 0.102 120.607 120.500 0.008 0.000 2.222 116 R HA -0.260 4.080 4.340 0.000 0.000 0.235 116 R C 1.358 177.574 176.300 -0.140 0.000 1.112 116 R CA 2.669 58.709 56.100 -0.100 0.000 0.897 116 R CB -1.129 29.081 30.300 -0.149 0.000 0.882 116 R HN 0.397 nan 8.270 nan 0.000 0.429 117 F N 0.393 120.363 119.950 0.034 0.000 2.754 117 F HA 0.186 4.713 4.527 -0.000 0.000 0.303 117 F C 1.253 177.071 175.800 0.030 0.000 1.196 117 F CA 0.122 58.142 58.000 0.033 0.000 1.416 117 F CB 0.171 39.195 39.000 0.041 0.000 1.092 117 F HN 0.114 nan 8.300 nan 0.000 0.541 118 R N -1.216 119.378 120.500 0.157 0.000 2.943 118 R HA 0.258 4.598 4.340 0.000 0.000 0.246 118 R C -0.166 176.193 176.300 0.099 0.000 1.201 118 R CA -0.685 55.490 56.100 0.124 0.000 1.056 118 R CB 0.640 31.011 30.300 0.119 0.000 1.243 118 R HN -0.041 nan 8.270 nan 0.000 0.498 119 H N 0.482 119.552 119.070 -0.001 0.000 2.423 119 H HA 0.304 4.860 4.556 0.000 0.000 0.227 119 H C -0.764 174.612 175.328 0.080 0.000 1.596 119 H CA -0.234 55.823 56.048 0.014 0.000 1.207 119 H CB -0.263 29.444 29.762 -0.091 0.000 1.595 119 H HN 0.735 nan 8.280 nan 0.000 0.534 120 G N 2.252 111.114 108.800 0.103 0.000 2.441 120 G HA2 0.323 4.283 3.960 0.000 0.000 0.243 120 G HA3 0.323 4.283 3.960 0.000 0.000 0.243 120 G C -0.131 174.820 174.900 0.085 0.000 1.281 120 G CA -0.434 44.734 45.100 0.113 0.000 0.854 120 G HN 0.574 nan 8.290 nan 0.000 0.560 121 I N 1.774 122.413 120.570 0.115 0.000 2.382 121 I HA 0.449 4.619 4.170 0.000 0.000 0.285 121 I C 0.375 176.536 176.117 0.072 0.000 1.007 121 I CA -0.539 60.805 61.300 0.075 0.000 1.142 121 I CB 1.844 39.868 38.000 0.040 0.000 1.289 121 I HN 0.544 nan 8.210 nan 0.000 0.453 122 A N 6.573 129.455 122.820 0.103 0.000 2.304 122 A HA 0.786 5.106 4.320 0.000 0.000 0.323 122 A C -0.623 177.059 177.584 0.163 0.000 1.195 122 A CA -0.506 51.626 52.037 0.158 0.000 0.826 122 A CB 1.182 20.343 19.000 0.269 0.000 1.184 122 A HN 0.429 nan 8.150 nan 0.000 0.496 123 V N 1.998 121.981 119.914 0.115 0.000 2.370 123 V HA 0.686 4.806 4.120 0.000 0.000 0.283 123 V C 0.535 176.687 176.094 0.097 0.000 1.023 123 V CA 0.080 62.440 62.300 0.100 0.000 0.857 123 V CB 0.874 32.728 31.823 0.053 0.000 0.985 123 V HN 1.207 nan 8.190 nan 0.000 0.443 124 A N 3.539 126.435 122.820 0.127 0.000 2.435 124 A HA 1.092 5.412 4.320 0.000 0.000 0.296 124 A C 0.113 177.804 177.584 0.178 0.000 1.147 124 A CA -0.158 51.943 52.037 0.107 0.000 0.775 124 A CB 2.052 21.053 19.000 0.002 0.000 1.340 124 A HN 1.828 nan 8.150 nan 0.000 0.427 125 G N -1.467 107.456 108.800 0.205 0.000 2.369 125 G HA2 0.397 4.357 3.960 0.000 0.000 0.307 125 G HA3 0.397 4.357 3.960 0.000 0.000 0.307 125 G C 0.245 175.162 174.900 0.027 0.000 1.327 125 G CA 0.347 45.545 45.100 0.162 0.000 0.963 125 G HN 1.037 nan 8.290 nan 0.000 0.590 126 T N 0.435 114.901 114.554 -0.147 0.000 2.639 126 T HA 0.121 4.471 4.350 0.000 0.000 0.261 126 T C 0.744 175.199 174.700 -0.409 0.000 1.053 126 T CA 1.681 63.544 62.100 -0.395 0.000 1.158 126 T CB -0.298 68.114 68.868 -0.760 0.000 0.863 126 T HN 0.617 nan 8.240 nan 0.000 0.413 127 H N -0.972 118.110 119.070 0.020 0.000 2.622 127 H HA 0.528 5.084 4.556 0.000 0.000 0.363 127 H C 1.120 176.489 175.328 0.068 0.000 1.151 127 H CA -0.244 55.826 56.048 0.037 0.000 1.184 127 H CB 1.594 31.356 29.762 0.001 0.000 1.643 127 H HN 0.506 nan 8.280 nan 0.000 0.531 128 G N 1.522 110.445 108.800 0.205 0.000 2.195 128 G HA2 -0.294 3.666 3.960 0.000 0.000 0.224 128 G HA3 -0.294 3.666 3.960 0.000 0.000 0.224 128 G C 1.264 176.230 174.900 0.110 0.000 0.990 128 G CA 0.328 45.525 45.100 0.161 0.000 0.639 128 G HN 0.535 nan 8.290 nan 0.000 0.514 129 K N 0.094 120.551 120.400 0.095 0.000 1.977 129 K HA -0.125 4.195 4.320 0.000 0.000 0.218 129 K C 2.599 179.230 176.600 0.051 0.000 1.051 129 K CA 2.170 58.497 56.287 0.067 0.000 0.953 129 K CB -0.710 31.825 32.500 0.058 0.000 0.727 129 K HN 0.357 nan 8.250 nan 0.000 0.445 130 T N 0.808 115.391 114.554 0.049 0.000 2.592 130 T HA -0.221 4.129 4.350 0.000 0.000 0.267 130 T C 2.100 176.827 174.700 0.046 0.000 1.060 130 T CA 2.259 64.376 62.100 0.028 0.000 1.167 130 T CB -0.598 68.270 68.868 0.000 0.000 0.863 130 T HN 0.317 nan 8.240 nan 0.000 0.431 131 T N 1.315 115.917 114.554 0.080 0.000 2.737 131 T HA -0.093 4.257 4.350 0.000 0.000 0.265 131 T C 2.330 177.056 174.700 0.045 0.000 1.038 131 T CA 1.653 63.824 62.100 0.118 0.000 1.144 131 T CB -0.691 68.277 68.868 0.166 0.000 0.866 131 T HN 0.431 nan 8.240 nan 0.000 0.434 132 T N 1.681 116.244 114.554 0.015 0.000 2.699 132 T HA -0.139 4.211 4.350 0.000 0.000 0.268 132 T C 2.177 176.834 174.700 -0.072 0.000 1.036 132 T CA 1.817 63.887 62.100 -0.050 0.000 1.147 132 T CB -0.694 68.159 68.868 -0.026 0.000 0.862 132 T HN 0.421 nan 8.240 nan 0.000 0.446 133 T N 1.977 116.507 114.554 -0.039 0.000 2.674 133 T HA -0.032 4.318 4.350 0.000 0.000 0.265 133 T C 2.394 177.022 174.700 -0.120 0.000 1.039 133 T CA 1.173 63.233 62.100 -0.066 0.000 1.150 133 T CB -0.717 68.136 68.868 -0.024 0.000 0.864 133 T HN 0.447 nan 8.240 nan 0.000 0.427 134 A N 2.051 124.823 122.820 -0.080 0.000 1.859 134 A HA -0.245 4.075 4.320 0.000 0.000 0.218 134 A C 2.369 179.895 177.584 -0.095 0.000 1.209 134 A CA 2.349 54.342 52.037 -0.074 0.000 0.639 134 A CB -1.025 18.048 19.000 0.123 0.000 0.835 134 A HN 0.485 nan 8.150 nan 0.000 0.450 135 M N -0.884 118.606 119.600 -0.185 0.000 2.088 135 M HA -0.225 4.255 4.480 0.000 0.000 0.256 135 M C 2.230 178.389 176.300 -0.234 0.000 1.071 135 M CA 2.126 57.169 55.300 -0.428 0.000 1.097 135 M CB -0.748 31.523 32.600 -0.549 0.000 1.315 135 M HN 0.463 nan 8.290 nan 0.000 0.406 136 I N -0.353 120.106 120.570 -0.186 0.000 2.151 136 I HA -0.312 3.858 4.170 0.000 0.000 0.243 136 I C 2.516 178.556 176.117 -0.127 0.000 1.080 136 I CA 1.370 62.588 61.300 -0.137 0.000 1.339 136 I CB -0.485 37.416 38.000 -0.164 0.000 1.039 136 I HN 0.281 nan 8.210 nan 0.000 0.409 137 S N 0.610 116.188 115.700 -0.204 0.000 2.359 137 S HA -0.271 4.199 4.470 0.000 0.000 0.224 137 S C 2.008 176.551 174.600 -0.096 0.000 1.035 137 S CA 1.986 60.054 58.200 -0.221 0.000 1.018 137 S CB -0.425 62.409 63.200 -0.609 0.000 0.876 137 S HN 0.476 nan 8.310 nan 0.000 0.448 138 M N 1.163 120.704 119.600 -0.099 0.000 2.213 138 M HA -0.066 4.414 4.480 0.000 0.000 0.263 138 M C 1.732 178.042 176.300 0.018 0.000 1.062 138 M CA 1.425 56.719 55.300 -0.011 0.000 1.105 138 M CB -0.306 32.328 32.600 0.057 0.000 1.385 138 M HN 0.236 nan 8.290 nan 0.000 0.417 139 I N -0.429 120.149 120.570 0.013 0.000 2.113 139 I HA -0.318 3.852 4.170 0.000 0.000 0.238 139 I C 2.046 178.198 176.117 0.059 0.000 1.070 139 I CA 1.580 62.896 61.300 0.027 0.000 1.332 139 I CB -0.748 37.272 38.000 0.032 0.000 1.044 139 I HN 0.270 nan 8.210 nan 0.000 0.402 140 Y N 1.111 121.337 120.300 -0.124 0.000 2.256 140 Y HA -0.226 4.324 4.550 0.000 0.000 0.288 140 Y C 2.862 178.720 175.900 -0.071 0.000 1.155 140 Y CA 1.410 59.424 58.100 -0.143 0.000 1.203 140 Y CB -1.380 36.958 38.460 -0.204 0.000 0.980 140 Y HN 0.177 nan 8.280 nan 0.000 0.530 141 T N -0.651 113.984 114.554 0.134 0.000 2.674 141 T HA -0.268 4.082 4.350 0.000 0.000 0.265 141 T C 1.869 176.601 174.700 0.054 0.000 1.039 141 T CA 1.702 63.866 62.100 0.106 0.000 1.150 141 T CB -0.322 68.615 68.868 0.115 0.000 0.864 141 T HN 0.203 nan 8.240 nan 0.000 0.427 142 Q N 1.201 121.019 119.800 0.030 0.000 2.234 142 Q HA 0.054 4.394 4.340 0.000 0.000 0.206 142 Q C 1.832 177.818 176.000 -0.024 0.000 0.980 142 Q CA 1.382 57.188 55.803 0.004 0.000 0.869 142 Q CB -0.469 28.266 28.738 -0.004 0.000 0.912 142 Q HN 0.515 nan 8.270 nan 0.000 0.436 143 A N -0.441 122.347 122.820 -0.053 0.000 2.278 143 A HA 0.095 4.415 4.320 0.000 0.000 0.212 143 A C 0.038 177.588 177.584 -0.055 0.000 1.213 143 A CA 0.285 52.265 52.037 -0.094 0.000 0.840 143 A CB -0.023 18.854 19.000 -0.205 0.000 0.866 143 A HN 0.258 nan 8.150 nan 0.000 0.489 144 K N -1.555 118.838 120.400 -0.012 0.000 3.209 144 K HA -0.188 4.132 4.320 0.000 0.000 0.289 144 K C 0.520 177.136 176.600 0.027 0.000 1.191 144 K CA 1.019 57.313 56.287 0.012 0.000 0.851 144 K CB -2.557 29.945 32.500 0.003 0.000 1.242 144 K HN 0.585 nan 8.250 nan 0.000 0.480 145 L N 0.534 121.775 121.223 0.030 0.000 2.492 145 L HA -0.019 4.321 4.340 0.000 0.000 0.223 145 L C -0.030 176.938 176.870 0.163 0.000 1.132 145 L CA 0.202 55.096 54.840 0.091 0.000 0.850 145 L CB -0.248 41.827 42.059 0.026 0.000 0.966 145 L HN 0.163 nan 8.230 nan 0.000 0.454 146 D N 0.184 120.665 120.400 0.135 0.000 2.740 146 D HA -0.120 4.520 4.640 0.000 0.000 0.231 146 D C -2.099 174.306 176.300 0.174 0.000 1.194 146 D CA 0.388 54.470 54.000 0.136 0.000 0.673 146 D CB -0.829 40.028 40.800 0.095 0.000 0.995 146 D HN 0.268 nan 8.370 nan 0.000 0.411 147 P HA 0.213 nan 4.420 nan 0.000 0.288 147 P C -0.068 177.352 177.300 0.200 0.000 1.267 147 P CA -0.312 62.933 63.100 0.242 0.000 0.815 147 P CB 0.994 32.819 31.700 0.208 0.000 0.989 148 T N 3.696 118.333 114.554 0.138 0.000 2.901 148 T HA 0.421 4.771 4.350 0.000 0.000 0.301 148 T C 0.047 174.819 174.700 0.120 0.000 1.012 148 T CA 0.529 62.651 62.100 0.037 0.000 1.135 148 T CB -0.491 68.396 68.868 0.032 0.000 0.936 148 T HN 0.371 nan 8.240 nan 0.000 0.539 149 F N 1.036 121.003 119.950 0.029 0.000 2.626 149 F HA 0.897 5.424 4.527 0.000 0.000 0.311 149 F C -1.231 174.581 175.800 0.019 0.000 1.088 149 F CA -1.260 56.750 58.000 0.017 0.000 0.949 149 F CB 0.902 39.904 39.000 0.004 0.000 1.322 149 F HN 0.357 nan 8.300 nan 0.000 0.461 169 Y N 0.847 121.186 120.300 0.064 0.000 2.301 169 Y HA 0.426 4.976 4.550 0.000 0.000 0.328 169 Y C -0.094 175.849 175.900 0.073 0.000 1.242 169 Y CA -0.323 57.816 58.100 0.064 0.000 1.323 169 Y CB 1.250 39.727 38.460 0.029 0.000 1.266 169 Y HN 0.054 nan 8.280 nan 0.000 0.527 170 L N 4.685 126.067 121.223 0.266 0.000 2.504 170 L HA 0.503 4.843 4.340 0.000 0.000 0.265 170 L C -1.733 175.218 176.870 0.136 0.000 0.975 170 L CA -0.441 54.502 54.840 0.171 0.000 0.864 170 L CB 0.698 42.840 42.059 0.138 0.000 1.212 170 L HN 0.393 nan 8.230 nan 0.000 0.416 171 I N 4.378 125.014 120.570 0.109 0.000 2.354 171 I HA 0.829 4.999 4.170 0.000 0.000 0.292 171 I C 0.148 176.329 176.117 0.106 0.000 0.989 171 I CA -0.485 60.846 61.300 0.051 0.000 1.188 171 I CB 1.032 39.010 38.000 -0.037 0.000 1.342 171 I HN 0.776 nan 8.210 nan 0.000 0.457 172 A N 5.197 128.068 122.820 0.085 0.000 2.572 172 A HA 0.592 4.912 4.320 0.000 0.000 0.295 172 A C -0.920 176.714 177.584 0.083 0.000 1.072 172 A CA -0.680 51.416 52.037 0.099 0.000 0.691 172 A CB 2.093 21.156 19.000 0.105 0.000 1.291 172 A HN 0.743 nan 8.150 nan 0.000 0.404 173 E N 0.921 121.167 120.200 0.077 0.000 2.156 173 E HA 0.617 4.967 4.350 0.000 0.000 0.279 173 E C -0.438 176.199 176.600 0.061 0.000 0.965 173 E CA -0.579 55.857 56.400 0.061 0.000 0.789 173 E CB 1.290 31.018 29.700 0.047 0.000 1.098 173 E HN 0.910 nan 8.360 nan 0.000 0.397 174 A N 4.635 127.488 122.820 0.055 0.000 2.285 174 A HA 0.255 4.575 4.320 0.000 0.000 0.310 174 A C -0.954 176.609 177.584 -0.034 0.000 1.266 174 A CA -0.799 51.264 52.037 0.044 0.000 0.832 174 A CB 1.001 20.041 19.000 0.066 0.000 1.163 174 A HN 0.698 nan 8.150 nan 0.000 0.499 175 D N 2.782 123.133 120.400 -0.082 0.000 2.249 175 D HA 0.258 4.898 4.640 0.000 0.000 0.246 175 D C 0.718 176.744 176.300 -0.456 0.000 1.114 175 D CA -0.208 53.677 54.000 -0.192 0.000 0.854 175 D CB 0.958 41.700 40.800 -0.095 0.000 1.132 175 D HN 0.639 nan 8.370 nan 0.000 0.461 182 L N 0.272 121.672 121.223 0.294 0.000 2.465 182 L HA 0.024 4.364 4.340 0.000 0.000 0.224 182 L C 1.795 178.634 176.870 -0.052 0.000 1.145 182 L CA 1.230 56.095 54.840 0.042 0.000 0.834 182 L CB -0.877 41.172 42.059 -0.016 0.000 0.944 182 L HN 0.344 nan 8.230 nan 0.000 0.451 183 H N -0.420 118.702 119.070 0.086 0.000 2.524 183 H HA 0.105 4.661 4.556 0.000 0.000 0.282 183 H C 0.626 175.973 175.328 0.032 0.000 1.016 183 H CA 0.020 56.096 56.048 0.046 0.000 1.270 183 H CB -0.034 29.759 29.762 0.051 0.000 1.394 183 H HN 0.161 nan 8.280 nan 0.000 0.568 184 L N 1.903 123.228 121.223 0.170 0.000 2.477 184 L HA -0.002 4.338 4.340 0.000 0.000 0.272 184 L C 0.071 176.936 176.870 -0.008 0.000 1.157 184 L CA 0.468 55.383 54.840 0.125 0.000 0.889 184 L CB 0.513 42.724 42.059 0.253 0.000 1.158 184 L HN 0.290 nan 8.230 nan 0.000 0.473 185 Q N 5.352 125.139 119.800 -0.022 0.000 2.706 185 Q HA 0.312 4.652 4.340 0.000 0.000 0.250 185 Q C -2.333 173.604 176.000 -0.106 0.000 1.120 185 Q CA -1.741 54.005 55.803 -0.095 0.000 0.972 185 Q CB 1.100 29.785 28.738 -0.089 0.000 1.173 185 Q HN 0.374 nan 8.270 nan 0.000 0.522 186 P HA 0.281 nan 4.420 nan 0.000 0.287 186 P C 0.258 177.444 177.300 -0.189 0.000 1.279 186 P CA -0.588 62.438 63.100 -0.123 0.000 0.867 186 P CB 1.128 32.772 31.700 -0.094 0.000 1.127 187 M N -0.493 118.983 119.600 -0.206 0.000 2.510 187 M HA 0.161 4.641 4.480 0.000 0.000 0.256 187 M C -0.098 176.080 176.300 -0.204 0.000 1.132 187 M CA 0.692 55.833 55.300 -0.265 0.000 1.105 187 M CB 0.133 32.457 32.600 -0.460 0.000 1.375 187 M HN 0.063 nan 8.290 nan 0.000 0.477 188 V N -0.086 119.744 119.914 -0.140 0.000 2.808 188 V HA 0.458 4.578 4.120 0.000 0.000 0.308 188 V C -0.722 175.354 176.094 -0.030 0.000 1.099 188 V CA -0.687 61.577 62.300 -0.061 0.000 0.920 188 V CB 2.226 34.058 31.823 0.014 0.000 1.014 188 V HN 0.111 nan 8.190 nan 0.000 0.425 189 S N 2.353 118.042 115.700 -0.018 0.000 2.571 189 S HA 0.709 5.179 4.470 0.000 0.000 0.284 189 S C -0.633 174.040 174.600 0.122 0.000 1.128 189 S CA -0.580 57.665 58.200 0.075 0.000 0.970 189 S CB 2.023 65.230 63.200 0.011 0.000 1.039 189 S HN 0.479 nan 8.310 nan 0.000 0.485 190 V N 2.701 122.710 119.914 0.158 0.000 2.612 190 V HA 0.616 4.736 4.120 0.000 0.000 0.301 190 V C -0.480 175.742 176.094 0.213 0.000 1.046 190 V CA -0.581 61.809 62.300 0.149 0.000 0.946 190 V CB 1.796 33.675 31.823 0.094 0.000 1.003 190 V HN 0.688 nan 8.190 nan 0.000 0.459 191 V N 3.159 123.201 119.914 0.212 0.000 2.445 191 V HA 0.197 4.317 4.120 0.000 0.000 0.283 191 V C 0.940 177.132 176.094 0.164 0.000 1.014 191 V CA 0.090 62.515 62.300 0.209 0.000 0.852 191 V CB 1.418 33.366 31.823 0.208 0.000 1.021 191 V HN 1.082 nan 8.190 nan 0.000 0.435 192 T N 1.004 115.651 114.554 0.154 0.000 2.951 192 T HA 0.045 4.395 4.350 0.000 0.000 0.268 192 T C 0.583 175.321 174.700 0.063 0.000 1.073 192 T CA 1.301 63.499 62.100 0.164 0.000 1.134 192 T CB -0.142 68.819 68.868 0.154 0.000 0.884 192 T HN 0.823 nan 8.240 nan 0.000 0.479 193 N N -0.937 117.757 118.700 -0.010 0.000 3.836 193 N HA 0.332 5.072 4.740 0.000 0.000 0.229 193 N C -1.747 173.653 175.510 -0.183 0.000 1.375 193 N CA -0.854 52.154 53.050 -0.070 0.000 0.838 193 N CB 0.820 39.302 38.487 -0.009 0.000 1.447 193 N HN 0.172 nan 8.380 nan 0.000 0.458 194 M N 0.282 119.785 119.600 -0.161 0.000 2.210 194 M HA 0.343 4.823 4.480 0.000 0.000 0.235 194 M C -2.022 174.308 176.300 0.050 0.000 0.974 194 M CA -0.034 55.152 55.300 -0.190 0.000 1.043 194 M CB 1.027 33.412 32.600 -0.358 0.000 2.331 194 M HN 0.734 nan 8.290 nan 0.000 0.452 195 E N 4.056 124.238 120.200 -0.029 0.000 2.308 195 E HA 0.573 4.923 4.350 0.000 0.000 0.275 195 E C -2.498 174.022 176.600 -0.133 0.000 0.890 195 E CA -1.698 54.681 56.400 -0.035 0.000 0.754 195 E CB 2.368 32.067 29.700 -0.002 0.000 1.207 195 E HN 0.294 nan 8.360 nan 0.000 0.426 207 E N 1.584 121.842 120.200 0.097 0.000 2.114 207 E HA -0.214 4.136 4.350 0.000 0.000 0.199 207 E C 2.038 178.619 176.600 -0.032 0.000 1.008 207 E CA 1.480 57.869 56.400 -0.017 0.000 0.810 207 E CB -0.414 29.307 29.700 0.034 0.000 0.739 207 E HN 0.231 nan 8.360 nan 0.000 0.456 208 K N 0.756 121.170 120.400 0.023 0.000 2.044 208 K HA -0.169 4.151 4.320 0.000 0.000 0.210 208 K C 2.138 178.750 176.600 0.020 0.000 1.049 208 K CA 1.583 57.887 56.287 0.030 0.000 0.927 208 K CB -0.493 32.037 32.500 0.051 0.000 0.713 208 K HN 0.268 nan 8.250 nan 0.000 0.443 209 M N 0.814 120.417 119.600 0.006 0.000 2.065 209 M HA -0.252 4.228 4.480 0.000 0.000 0.259 209 M C 1.958 178.275 176.300 0.029 0.000 1.071 209 M CA 1.974 57.292 55.300 0.031 0.000 1.109 209 M CB -0.186 32.424 32.600 0.017 0.000 1.313 209 M HN -0.002 nan 8.290 nan 0.000 0.408 210 K N 0.534 120.818 120.400 -0.192 0.000 2.077 210 K HA -0.228 4.092 4.320 0.000 0.000 0.213 210 K C 2.015 178.627 176.600 0.020 0.000 1.051 210 K CA 2.105 58.291 56.287 -0.168 0.000 0.929 210 K CB -0.627 31.699 32.500 -0.290 0.000 0.715 210 K HN 0.574 nan 8.250 nan 0.000 0.451 211 A N 0.709 123.537 122.820 0.014 0.000 1.940 211 A HA -0.189 4.131 4.320 0.000 0.000 0.219 211 A C 2.208 179.850 177.584 0.096 0.000 1.176 211 A CA 2.179 54.246 52.037 0.050 0.000 0.631 211 A CB -0.940 18.082 19.000 0.038 0.000 0.814 211 A HN 0.334 nan 8.150 nan 0.000 0.446 212 T N -1.341 113.286 114.554 0.120 0.000 2.737 212 T HA -0.143 4.208 4.350 0.000 0.000 0.265 212 T C 1.720 176.534 174.700 0.190 0.000 1.038 212 T CA 1.697 63.887 62.100 0.151 0.000 1.144 212 T CB -0.459 68.485 68.868 0.127 0.000 0.866 212 T HN 0.538 nan 8.240 nan 0.000 0.434 213 Y N 1.221 121.634 120.300 0.189 0.000 2.128 213 Y HA -0.173 4.377 4.550 0.000 0.000 0.284 213 Y C 2.630 178.588 175.900 0.097 0.000 1.154 213 Y CA 0.697 58.927 58.100 0.217 0.000 1.149 213 Y CB -1.013 37.518 38.460 0.119 0.000 0.976 213 Y HN -0.033 nan 8.280 nan 0.000 0.505 214 V N 0.425 120.435 119.914 0.159 0.000 2.231 214 V HA -0.405 3.715 4.120 0.000 0.000 0.250 214 V C 2.309 178.364 176.094 -0.065 0.000 1.058 214 V CA 2.256 64.551 62.300 -0.008 0.000 1.022 214 V CB -0.596 31.240 31.823 0.022 0.000 0.640 214 V HN 0.396 nan 8.190 nan 0.000 0.445 215 K N -1.038 119.406 120.400 0.073 0.000 2.044 215 K HA -0.243 4.077 4.320 0.000 0.000 0.210 215 K C 2.107 178.682 176.600 -0.042 0.000 1.049 215 K CA 2.109 58.458 56.287 0.102 0.000 0.927 215 K CB -0.504 32.041 32.500 0.075 0.000 0.713 215 K HN 0.478 nan 8.250 nan 0.000 0.443 216 F N 2.189 121.970 119.950 -0.282 0.000 2.091 216 F HA -0.219 4.308 4.527 0.000 0.000 0.299 216 F C 1.883 177.476 175.800 -0.346 0.000 1.103 216 F CA 1.368 59.033 58.000 -0.559 0.000 1.228 216 F CB -0.374 37.893 39.000 -1.221 0.000 0.984 216 F HN -0.074 nan 8.300 nan 0.000 0.477 217 L N -0.542 120.485 121.223 -0.326 0.000 2.127 217 L HA -0.283 4.057 4.340 0.000 0.000 0.211 217 L C 2.426 179.034 176.870 -0.436 0.000 1.089 217 L CA 1.827 56.422 54.840 -0.409 0.000 0.757 217 L CB -1.034 40.869 42.059 -0.259 0.000 0.899 217 L HN 0.307 nan 8.230 nan 0.000 0.434 218 H N -0.671 118.242 119.070 -0.261 0.000 2.357 218 H HA -0.099 4.457 4.556 0.000 0.000 0.301 218 H C 1.924 177.087 175.328 -0.276 0.000 1.082 218 H CA 1.033 56.951 56.048 -0.218 0.000 1.342 218 H CB 0.118 29.792 29.762 -0.145 0.000 1.389 218 H HN 0.263 nan 8.280 nan 0.000 0.511 219 N N 0.869 119.433 118.700 -0.227 0.000 2.484 219 N HA -0.135 4.605 4.740 0.000 0.000 0.193 219 N C -0.026 175.315 175.510 -0.282 0.000 1.033 219 N CA 0.647 53.541 53.050 -0.259 0.000 0.906 219 N CB -0.395 37.893 38.487 -0.332 0.000 0.947 219 N HN 0.307 nan 8.380 nan 0.000 0.448 220 L N 1.273 122.309 121.223 -0.311 0.000 2.483 220 L HA 0.095 4.435 4.340 0.000 0.000 0.276 220 L C -1.716 174.964 176.870 -0.317 0.000 1.213 220 L CA -1.392 53.262 54.840 -0.310 0.000 0.843 220 L CB -0.039 41.851 42.059 -0.283 0.000 1.107 220 L HN -0.085 nan 8.230 nan 0.000 0.487 221 P HA -0.054 nan 4.420 nan 0.000 0.271 221 P C 0.432 177.331 177.300 -0.669 0.000 1.233 221 P CA -0.278 62.383 63.100 -0.731 0.000 0.789 221 P CB 0.296 31.083 31.700 -1.521 0.000 0.951 222 F N 0.566 120.227 119.950 -0.482 0.000 2.154 222 F HA -0.180 4.347 4.527 0.000 0.000 0.301 222 F C 1.288 176.977 175.800 -0.184 0.000 1.087 222 F CA 0.925 58.790 58.000 -0.224 0.000 1.274 222 F CB -2.051 36.911 39.000 -0.065 0.000 1.009 222 F HN 0.283 nan 8.300 nan 0.000 0.485 223 Y N 0.363 120.282 120.300 -0.635 0.000 2.718 223 Y HA 0.739 5.289 4.550 0.000 0.000 0.322 223 Y C 0.815 176.589 175.900 -0.210 0.000 1.122 223 Y CA -1.536 56.346 58.100 -0.364 0.000 1.348 223 Y CB -0.974 37.103 38.460 -0.638 0.000 1.174 223 Y HN 0.130 nan 8.280 nan 0.000 0.523 224 G N 0.519 109.165 108.800 -0.257 0.000 2.583 224 G HA2 0.598 4.559 3.960 0.000 0.000 0.280 224 G HA3 0.598 4.559 3.960 0.000 0.000 0.280 224 G C -1.533 173.327 174.900 -0.067 0.000 1.376 224 G CA -0.977 44.015 45.100 -0.180 0.000 1.043 224 G HN 0.287 nan 8.290 nan 0.000 0.538 225 L N -0.134 121.049 121.223 -0.066 0.000 2.438 225 L HA 0.645 4.985 4.340 0.000 0.000 0.270 225 L C -0.616 176.239 176.870 -0.024 0.000 0.972 225 L CA -0.909 53.922 54.840 -0.015 0.000 0.831 225 L CB 1.971 44.040 42.059 0.018 0.000 1.273 225 L HN 0.660 nan 8.230 nan 0.000 0.405 226 A N 4.552 127.369 122.820 -0.004 0.000 2.303 226 A HA 0.720 5.040 4.320 0.000 0.000 0.320 226 A C -1.018 176.599 177.584 0.055 0.000 1.192 226 A CA -0.429 51.614 52.037 0.010 0.000 0.821 226 A CB 1.545 20.538 19.000 -0.010 0.000 1.188 226 A HN 0.370 nan 8.150 nan 0.000 0.492 227 V N 4.494 124.455 119.914 0.079 0.000 2.357 227 V HA 0.501 4.621 4.120 0.000 0.000 0.284 227 V C -0.078 176.136 176.094 0.200 0.000 1.018 227 V CA 0.033 62.406 62.300 0.121 0.000 0.841 227 V CB 0.725 32.580 31.823 0.054 0.000 0.991 227 V HN 0.935 nan 8.190 nan 0.000 0.437 228 M N 3.932 123.662 119.600 0.216 0.000 2.464 228 M HA 0.417 4.897 4.480 0.000 0.000 0.308 228 M C -0.303 175.998 176.300 0.000 0.000 1.127 228 M CA -0.403 54.990 55.300 0.156 0.000 0.913 228 M CB 2.009 34.648 32.600 0.065 0.000 1.689 228 M HN 0.571 nan 8.290 nan 0.000 0.445 229 C N 2.390 121.549 119.300 -0.234 0.000 2.638 229 C HA 0.338 4.798 4.460 0.000 0.000 0.410 229 C C 1.592 176.366 174.990 -0.360 0.000 1.404 229 C CA 0.377 58.964 59.018 -0.719 0.000 1.651 229 C CB -0.645 26.813 27.740 -0.470 0.000 2.495 229 C HN 1.003 nan 8.230 nan 0.000 0.606 230 A N 3.901 126.512 122.820 -0.348 0.000 2.067 230 A HA 0.029 4.349 4.320 0.000 0.000 0.217 230 A C 1.707 179.234 177.584 -0.095 0.000 1.156 230 A CA 1.258 53.210 52.037 -0.141 0.000 0.683 230 A CB -0.268 18.689 19.000 -0.073 0.000 0.808 230 A HN 0.887 nan 8.150 nan 0.000 0.455 231 D N 0.429 120.763 120.400 -0.110 0.000 2.363 231 D HA 0.005 4.645 4.640 0.000 0.000 0.226 231 D C -0.032 176.247 176.300 -0.036 0.000 1.020 231 D CA 0.490 54.468 54.000 -0.038 0.000 0.892 231 D CB 0.081 40.888 40.800 0.012 0.000 0.900 231 D HN 0.392 nan 8.370 nan 0.000 0.531 232 D N 0.028 120.394 120.400 -0.057 0.000 2.392 232 D HA 0.117 4.757 4.640 0.000 0.000 0.228 232 D C -1.865 174.420 176.300 -0.024 0.000 1.074 232 D CA -2.247 51.732 54.000 -0.035 0.000 0.838 232 D CB 2.295 43.069 40.800 -0.044 0.000 1.067 232 D HN -0.181 nan 8.370 nan 0.000 0.511 233 P HA -0.153 nan 4.420 nan 0.000 0.215 233 P C 1.683 178.987 177.300 0.006 0.000 1.157 233 P CA 0.575 63.676 63.100 0.001 0.000 0.868 233 P CB 0.419 32.126 31.700 0.011 0.000 0.788 234 V N -0.298 119.629 119.914 0.021 0.000 2.233 234 V HA -0.266 3.854 4.120 0.000 0.000 0.247 234 V C 2.531 178.611 176.094 -0.024 0.000 1.050 234 V CA 1.788 64.102 62.300 0.022 0.000 1.010 234 V CB -1.384 30.488 31.823 0.083 0.000 0.637 234 V HN 0.057 nan 8.190 nan 0.000 0.444 235 L N -0.928 120.270 121.223 -0.041 0.000 1.971 235 L HA -0.257 4.084 4.340 0.000 0.000 0.215 235 L C 2.556 179.405 176.870 -0.034 0.000 1.072 235 L CA 1.660 56.467 54.840 -0.054 0.000 0.758 235 L CB -0.526 41.496 42.059 -0.062 0.000 0.889 235 L HN 0.317 nan 8.230 nan 0.000 0.433 236 M N -0.941 118.642 119.600 -0.027 0.000 2.623 236 M HA -0.183 4.297 4.480 0.000 0.000 0.258 236 M C 1.698 177.992 176.300 -0.010 0.000 1.067 236 M CA 1.278 56.567 55.300 -0.017 0.000 1.068 236 M CB -1.093 31.498 32.600 -0.015 0.000 1.409 236 M HN 0.330 nan 8.290 nan 0.000 0.504 237 E N -0.577 119.616 120.200 -0.011 0.000 2.460 237 E HA 0.118 4.468 4.350 0.000 0.000 0.200 237 E C 1.732 178.326 176.600 -0.009 0.000 1.011 237 E CA -0.061 56.336 56.400 -0.005 0.000 0.912 237 E CB 0.573 30.274 29.700 0.001 0.000 0.953 237 E HN 0.425 nan 8.360 nan 0.000 0.494 238 L N -0.216 120.996 121.223 -0.019 0.000 2.463 238 L HA 0.007 4.347 4.340 0.000 0.000 0.219 238 L C 2.035 178.895 176.870 -0.017 0.000 1.088 238 L CA 0.003 54.830 54.840 -0.021 0.000 0.849 238 L CB 0.155 42.194 42.059 -0.034 0.000 1.012 238 L HN 0.016 nan 8.230 nan 0.000 0.468 239 V N 1.302 121.207 119.914 -0.013 0.000 2.265 239 V HA -0.331 3.789 4.120 0.000 0.000 0.260 239 V C -0.098 175.993 176.094 -0.005 0.000 1.084 239 V CA 2.742 65.038 62.300 -0.008 0.000 1.086 239 V CB -1.836 29.988 31.823 0.001 0.000 0.704 239 V HN 0.360 nan 8.190 nan 0.000 0.457 240 P HA -0.165 nan 4.420 nan 0.000 0.215 240 P C 1.309 178.619 177.300 0.017 0.000 1.157 240 P CA 1.519 64.626 63.100 0.011 0.000 0.874 240 P CB -0.165 31.543 31.700 0.013 0.000 0.790 241 K N -0.681 119.727 120.400 0.013 0.000 2.616 241 K HA 0.017 4.337 4.320 0.000 0.000 0.192 241 K C 1.569 178.173 176.600 0.007 0.000 1.031 241 K CA 0.150 56.458 56.287 0.035 0.000 1.004 241 K CB -0.462 32.059 32.500 0.035 0.000 0.810 241 K HN 0.062 nan 8.250 nan 0.000 0.497 242 V N 0.710 120.601 119.914 -0.038 0.000 2.283 242 V HA -0.110 4.010 4.120 0.000 0.000 0.243 242 V C 1.546 177.628 176.094 -0.019 0.000 1.039 242 V CA 1.966 64.188 62.300 -0.132 0.000 1.016 242 V CB -0.682 31.085 31.823 -0.094 0.000 0.650 242 V HN 0.663 nan 8.190 nan 0.000 0.449 243 G N 0.684 109.524 108.800 0.066 0.000 2.147 243 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 243 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 243 G C 0.102 175.049 174.900 0.079 0.000 1.005 243 G CA 0.342 45.511 45.100 0.116 0.000 0.713 243 G HN 0.482 nan 8.290 nan 0.000 0.515 244 R N -0.869 119.651 120.500 0.033 0.000 2.663 244 R HA 0.340 4.680 4.340 0.000 0.000 0.267 244 R C -0.185 176.127 176.300 0.021 0.000 1.038 244 R CA -0.935 55.179 56.100 0.022 0.000 0.886 244 R CB 0.508 30.794 30.300 -0.023 0.000 1.249 244 R HN 0.355 nan 8.270 nan 0.000 0.463 245 Q N 1.196 121.019 119.800 0.037 0.000 2.326 245 Q HA 0.114 4.455 4.340 0.000 0.000 0.314 245 Q C -0.893 175.128 176.000 0.035 0.000 1.091 245 Q CA 0.587 56.418 55.803 0.046 0.000 0.974 245 Q CB 0.671 29.445 28.738 0.061 0.000 1.220 245 Q HN 0.328 nan 8.270 nan 0.000 0.398 246 V N 5.614 125.556 119.914 0.046 0.000 2.588 246 V HA 0.434 4.554 4.120 0.000 0.000 0.304 246 V C -0.309 175.834 176.094 0.083 0.000 1.042 246 V CA -0.748 61.583 62.300 0.051 0.000 0.877 246 V CB 1.971 33.817 31.823 0.038 0.000 0.996 246 V HN 0.704 nan 8.190 nan 0.000 0.425 247 I N 3.782 124.418 120.570 0.110 0.000 2.493 247 I HA 0.569 4.739 4.170 0.000 0.000 0.298 247 I C 0.421 176.652 176.117 0.189 0.000 0.998 247 I CA -0.023 61.378 61.300 0.168 0.000 1.137 247 I CB 2.521 40.643 38.000 0.204 0.000 1.310 247 I HN 0.845 nan 8.210 nan 0.000 0.445 248 T N 3.456 118.135 114.554 0.208 0.000 2.942 248 T HA 0.713 5.063 4.350 0.000 0.000 0.289 248 T C -0.709 174.174 174.700 0.304 0.000 1.044 248 T CA -0.565 61.650 62.100 0.191 0.000 1.023 248 T CB 2.051 70.965 68.868 0.078 0.000 1.123 248 T HN 0.500 nan 8.240 nan 0.000 0.512 249 Y N -1.512 118.834 120.300 0.076 0.000 2.638 249 Y HA 0.867 5.417 4.550 0.000 0.000 0.339 249 Y C 0.104 176.014 175.900 0.017 0.000 1.084 249 Y CA -0.603 57.536 58.100 0.066 0.000 1.068 249 Y CB 1.271 39.742 38.460 0.018 0.000 1.294 249 Y HN 1.276 nan 8.280 nan 0.000 0.480 250 G N 0.174 108.988 108.800 0.024 0.000 2.315 250 G HA2 -0.077 3.883 3.960 0.000 0.000 0.296 250 G HA3 -0.077 3.883 3.960 0.000 0.000 0.296 250 G C -0.943 173.875 174.900 -0.137 0.000 1.289 250 G CA -0.435 44.596 45.100 -0.114 0.000 0.996 250 G HN 0.654 nan 8.290 nan 0.000 0.487 251 F N 0.928 120.865 119.950 -0.021 0.000 2.569 251 F HA 0.375 4.902 4.527 0.000 0.000 0.295 251 F C 2.084 177.885 175.800 0.003 0.000 1.115 251 F CA 1.025 59.022 58.000 -0.005 0.000 1.450 251 F CB 0.565 39.546 39.000 -0.031 0.000 1.107 251 F HN 0.323 nan 8.300 nan 0.000 0.563 252 S N 0.885 116.674 115.700 0.148 0.000 2.488 252 S HA -0.004 4.466 4.470 0.000 0.000 0.278 252 S C 1.324 175.960 174.600 0.060 0.000 1.259 252 S CA -0.366 57.887 58.200 0.088 0.000 1.061 252 S CB 0.247 63.478 63.200 0.052 0.000 0.910 252 S HN 0.329 nan 8.310 nan 0.000 0.491 253 E N 3.220 123.455 120.200 0.057 0.000 2.507 253 E HA -0.334 4.016 4.350 0.000 0.000 0.242 253 E C 0.978 177.596 176.600 0.030 0.000 1.169 253 E CA 2.090 58.515 56.400 0.041 0.000 0.972 253 E CB -0.110 29.610 29.700 0.033 0.000 0.806 253 E HN 0.766 nan 8.360 nan 0.000 0.449 254 Q N -0.840 118.976 119.800 0.027 0.000 2.220 254 Q HA 0.295 4.635 4.340 0.000 0.000 0.205 254 Q C -0.151 175.864 176.000 0.025 0.000 0.865 254 Q CA -0.072 55.744 55.803 0.021 0.000 0.960 254 Q CB 1.156 29.904 28.738 0.017 0.000 1.097 254 Q HN 0.145 nan 8.270 nan 0.000 0.493 255 A N 1.178 124.018 122.820 0.032 0.000 2.522 255 A HA -0.030 4.290 4.320 0.000 0.000 0.256 255 A C 0.452 178.066 177.584 0.051 0.000 1.086 255 A CA -0.197 51.870 52.037 0.050 0.000 0.763 255 A CB 0.250 19.284 19.000 0.057 0.000 1.024 255 A HN 0.210 nan 8.150 nan 0.000 0.502 256 D N 1.045 121.495 120.400 0.084 0.000 2.106 256 D HA -0.156 4.484 4.640 0.000 0.000 0.191 256 D C -0.290 175.960 176.300 -0.083 0.000 0.997 256 D CA 2.015 56.035 54.000 0.033 0.000 0.834 256 D CB -0.107 40.784 40.800 0.152 0.000 0.956 256 D HN 0.696 nan 8.370 nan 0.000 0.448 257 Y N 0.475 120.818 120.300 0.072 0.000 2.491 257 Y HA 0.286 4.837 4.550 0.000 0.000 0.334 257 Y C 0.658 176.591 175.900 0.055 0.000 0.969 257 Y CA -0.557 57.582 58.100 0.064 0.000 1.241 257 Y CB 0.821 39.325 38.460 0.073 0.000 1.105 257 Y HN -0.248 nan 8.280 nan 0.000 0.503 258 R N 4.059 124.621 120.500 0.103 0.000 2.532 258 R HA 0.636 4.976 4.340 0.000 0.000 0.295 258 R C -1.168 175.145 176.300 0.021 0.000 0.968 258 R CA -0.629 55.501 56.100 0.049 0.000 0.916 258 R CB 0.882 31.204 30.300 0.038 0.000 1.124 258 R HN 0.708 nan 8.270 nan 0.000 0.463 259 I N 3.160 123.671 120.570 -0.099 0.000 2.353 259 I HA 0.311 4.481 4.170 0.000 0.000 0.293 259 I C -0.083 176.059 176.117 0.042 0.000 0.992 259 I CA -0.275 60.923 61.300 -0.169 0.000 1.268 259 I CB 1.589 39.068 38.000 -0.869 0.000 1.387 259 I HN 0.560 nan 8.210 nan 0.000 0.478 260 E N 3.839 124.137 120.200 0.164 0.000 2.429 260 E HA 0.270 4.620 4.350 0.000 0.000 0.276 260 E C -1.243 175.517 176.600 0.267 0.000 0.953 260 E CA -0.868 55.663 56.400 0.218 0.000 0.787 260 E CB 1.584 31.370 29.700 0.144 0.000 1.307 260 E HN 0.526 nan 8.360 nan 0.000 0.458 261 D N 0.581 121.126 120.400 0.242 0.000 2.708 261 D HA -0.254 4.386 4.640 0.000 0.000 0.236 261 D C -0.924 175.536 176.300 0.266 0.000 1.146 261 D CA 1.002 55.126 54.000 0.205 0.000 0.662 261 D CB -1.689 39.190 40.800 0.131 0.000 1.059 261 D HN 0.391 nan 8.370 nan 0.000 0.428 262 Y N 1.119 121.579 120.300 0.267 0.000 2.393 262 Y HA 0.301 4.851 4.550 0.000 0.000 0.338 262 Y C 0.428 176.447 175.900 0.198 0.000 1.029 262 Y CA -0.045 58.234 58.100 0.299 0.000 1.239 262 Y CB 0.740 39.417 38.460 0.362 0.000 1.170 262 Y HN 0.050 nan 8.280 nan 0.000 0.515 263 E N 6.134 126.023 120.200 -0.519 0.000 2.274 263 E HA 0.160 4.510 4.350 0.000 0.000 0.269 263 E C -1.731 174.623 176.600 -0.410 0.000 0.891 263 E CA -0.807 55.409 56.400 -0.307 0.000 0.784 263 E CB 1.205 30.799 29.700 -0.178 0.000 1.225 263 E HN 0.754 nan 8.360 nan 0.000 0.412 264 Q N 3.397 123.119 119.800 -0.130 0.000 2.314 264 Q HA 0.275 4.615 4.340 0.000 0.000 0.257 264 Q C -1.174 174.865 176.000 0.066 0.000 0.975 264 Q CA -0.015 55.832 55.803 0.074 0.000 0.933 264 Q CB 1.117 30.012 28.738 0.263 0.000 1.195 264 Q HN 0.515 nan 8.270 nan 0.000 0.426 265 T N 3.413 118.073 114.554 0.176 0.000 2.809 265 T HA 0.618 4.968 4.350 0.000 0.000 0.284 265 T C 0.096 174.865 174.700 0.116 0.000 0.992 265 T CA 0.179 62.328 62.100 0.082 0.000 0.957 265 T CB 1.401 70.229 68.868 -0.066 0.000 0.942 265 T HN 1.004 nan 8.240 nan 0.000 0.439 266 G N 2.384 111.153 108.800 -0.052 0.000 2.552 266 G HA2 -0.231 3.729 3.960 0.000 0.000 0.265 266 G HA3 -0.231 3.729 3.960 0.000 0.000 0.265 266 G C -0.264 174.513 174.900 -0.205 0.000 1.234 266 G CA -0.185 44.832 45.100 -0.138 0.000 0.944 266 G HN 0.602 nan 8.290 nan 0.000 0.568 267 F N 2.626 122.647 119.950 0.119 0.000 2.925 267 F HA 0.431 4.958 4.527 0.000 0.000 0.302 267 F C 1.259 177.084 175.800 0.042 0.000 1.189 267 F CA 0.000 58.045 58.000 0.075 0.000 1.346 267 F CB 0.568 39.603 39.000 0.059 0.000 0.954 267 F HN 0.306 nan 8.300 nan 0.000 0.506 268 Q N -0.355 119.550 119.800 0.176 0.000 2.348 268 Q HA 0.655 4.995 4.340 0.000 0.000 0.271 268 Q C 0.110 176.133 176.000 0.038 0.000 1.067 268 Q CA -0.837 55.003 55.803 0.060 0.000 0.839 268 Q CB 2.690 31.389 28.738 -0.066 0.000 1.354 268 Q HN 0.346 nan 8.270 nan 0.000 0.447 269 G N 1.192 109.999 108.800 0.012 0.000 2.372 269 G HA2 0.529 4.489 3.960 0.000 0.000 0.323 269 G HA3 0.529 4.489 3.960 0.000 0.000 0.323 269 G C -1.237 173.621 174.900 -0.070 0.000 1.152 269 G CA -0.269 44.881 45.100 0.084 0.000 0.906 269 G HN 0.482 nan 8.290 nan 0.000 0.460 270 H N 0.379 119.357 119.070 -0.154 0.000 2.495 270 H HA 0.683 5.239 4.556 0.000 0.000 0.348 270 H C -0.587 174.761 175.328 0.033 0.000 1.113 270 H CA -0.837 55.150 56.048 -0.102 0.000 1.195 270 H CB 1.550 31.235 29.762 -0.127 0.000 1.521 270 H HN 0.750 nan 8.280 nan 0.000 0.509 271 Y N -1.981 118.360 120.300 0.069 0.000 2.765 271 Y HA 0.548 5.098 4.550 0.000 0.000 0.350 271 Y C -1.503 174.446 175.900 0.082 0.000 1.196 271 Y CA -1.181 56.985 58.100 0.111 0.000 1.119 271 Y CB 0.530 39.149 38.460 0.266 0.000 1.368 271 Y HN 0.544 nan 8.280 nan 0.000 0.463 272 T N 2.021 116.707 114.554 0.220 0.000 2.855 272 T HA 0.649 4.999 4.350 0.000 0.000 0.281 272 T C -1.186 173.610 174.700 0.159 0.000 1.007 272 T CA -0.756 61.403 62.100 0.097 0.000 1.009 272 T CB 1.744 70.652 68.868 0.067 0.000 0.983 272 T HN 0.589 nan 8.240 nan 0.000 0.455 273 V N 3.965 123.939 119.914 0.100 0.000 2.378 273 V HA 0.362 4.482 4.120 0.000 0.000 0.288 273 V C -0.321 175.818 176.094 0.074 0.000 1.016 273 V CA -0.802 61.573 62.300 0.124 0.000 0.840 273 V CB 1.230 33.150 31.823 0.161 0.000 0.994 273 V HN 0.770 nan 8.190 nan 0.000 0.431 274 I N 5.412 126.013 120.570 0.053 0.000 2.278 274 I HA 0.150 4.320 4.170 0.000 0.000 0.300 274 I C 0.777 176.842 176.117 -0.086 0.000 1.174 274 I CA 0.511 61.809 61.300 -0.003 0.000 1.347 274 I CB -0.313 37.686 38.000 -0.002 0.000 1.473 274 I HN 0.576 nan 8.210 nan 0.000 0.595 275 C N 7.264 126.497 119.300 -0.112 0.000 2.745 275 C HA 0.069 4.529 4.460 0.000 0.000 0.387 275 C C -0.250 174.533 174.990 -0.344 0.000 1.312 275 C CA -0.563 58.266 59.018 -0.315 0.000 2.204 275 C CB -0.166 27.506 27.740 -0.114 0.000 2.686 275 C HN 0.576 nan 8.230 nan 0.000 0.705 276 P HA -0.067 nan 4.420 nan 0.000 0.225 276 P C 0.462 177.679 177.300 -0.139 0.000 1.148 276 P CA 1.300 64.231 63.100 -0.281 0.000 0.779 276 P CB -0.129 31.422 31.700 -0.249 0.000 0.780 277 N N -0.096 118.539 118.700 -0.109 0.000 2.455 277 N HA 0.081 4.821 4.740 0.000 0.000 0.258 277 N C -0.073 175.406 175.510 -0.051 0.000 1.158 277 N CA -0.040 52.974 53.050 -0.060 0.000 0.893 277 N CB -1.119 37.345 38.487 -0.038 0.000 1.173 277 N HN 0.090 nan 8.380 nan 0.000 0.503 278 N N 0.448 119.109 118.700 -0.064 0.000 2.653 278 N HA -0.255 4.486 4.740 0.000 0.000 0.248 278 N C -0.069 175.422 175.510 -0.033 0.000 1.154 278 N CA 0.805 53.828 53.050 -0.044 0.000 0.780 278 N CB -0.499 37.971 38.487 -0.028 0.000 1.155 278 N HN 0.552 nan 8.380 nan 0.000 0.570 279 E N 1.471 121.649 120.200 -0.038 0.000 2.392 279 E HA 0.074 4.424 4.350 0.000 0.000 0.264 279 E C -0.170 176.420 176.600 -0.017 0.000 1.024 279 E CA 0.033 56.419 56.400 -0.023 0.000 0.903 279 E CB 0.656 30.344 29.700 -0.020 0.000 0.963 279 E HN 0.183 nan 8.360 nan 0.000 0.432 280 R N 4.035 124.530 120.500 -0.008 0.000 2.393 280 R HA 0.499 4.839 4.340 0.000 0.000 0.310 280 R C -0.787 175.511 176.300 -0.003 0.000 0.968 280 R CA -0.583 55.516 56.100 -0.001 0.000 0.867 280 R CB 1.041 31.341 30.300 0.001 0.000 1.124 280 R HN 0.522 nan 8.270 nan 0.000 0.450 281 I N 3.129 123.699 120.570 -0.000 0.000 2.499 281 I HA 0.256 4.426 4.170 0.000 0.000 0.288 281 I C -0.715 175.377 176.117 -0.042 0.000 1.048 281 I CA -0.838 60.451 61.300 -0.018 0.000 1.062 281 I CB 2.028 40.023 38.000 -0.008 0.000 1.238 281 I HN 0.440 nan 8.210 nan 0.000 0.426 282 N N 5.804 124.467 118.700 -0.063 0.000 2.434 282 N HA 0.394 5.134 4.740 0.000 0.000 0.272 282 N C -0.782 174.620 175.510 -0.181 0.000 1.040 282 N CA -0.311 52.676 53.050 -0.105 0.000 0.956 282 N CB 2.352 40.797 38.487 -0.069 0.000 1.108 282 N HN 0.171 nan 8.380 nan 0.000 0.481 283 V N 2.592 122.293 119.914 -0.354 0.000 2.459 283 V HA 0.367 4.487 4.120 0.000 0.000 0.295 283 V C -0.061 175.753 176.094 -0.466 0.000 1.029 283 V CA -0.938 61.077 62.300 -0.475 0.000 0.874 283 V CB 1.653 32.995 31.823 -0.802 0.000 0.985 283 V HN 0.443 nan 8.190 nan 0.000 0.438 284 L N 6.037 127.094 121.223 -0.278 0.000 2.305 284 L HA 0.707 5.048 4.340 0.000 0.000 0.284 284 L C -1.055 175.728 176.870 -0.144 0.000 1.013 284 L CA -0.245 54.456 54.840 -0.232 0.000 0.819 284 L CB 1.324 43.282 42.059 -0.168 0.000 1.227 284 L HN 0.584 nan 8.230 nan 0.000 0.417 285 L N 4.806 125.973 121.223 -0.092 0.000 2.341 285 L HA 0.505 4.845 4.340 0.000 0.000 0.278 285 L C 0.384 177.283 176.870 0.049 0.000 1.005 285 L CA -0.032 54.838 54.840 0.050 0.000 0.818 285 L CB 1.396 43.586 42.059 0.219 0.000 1.259 285 L HN 0.786 nan 8.230 nan 0.000 0.418 286 N N 2.627 121.392 118.700 0.108 0.000 2.370 286 N HA 0.153 4.893 4.740 0.000 0.000 0.198 286 N C -0.927 174.656 175.510 0.121 0.000 1.156 286 N CA 0.218 53.325 53.050 0.096 0.000 0.839 286 N CB 0.165 38.710 38.487 0.097 0.000 0.989 286 N HN 0.344 nan 8.380 nan 0.000 0.468 287 V N 0.749 120.753 119.914 0.150 0.000 2.962 287 V HA 0.560 4.680 4.120 0.000 0.000 0.313 287 V C -2.322 173.815 176.094 0.071 0.000 1.099 287 V CA -1.829 60.537 62.300 0.110 0.000 0.971 287 V CB 2.187 34.120 31.823 0.184 0.000 1.028 287 V HN -0.019 nan 8.190 nan 0.000 0.430 288 P HA 0.545 nan 4.420 nan 0.000 0.278 288 P C 0.033 177.284 177.300 -0.082 0.000 1.258 288 P CA 0.389 63.481 63.100 -0.014 0.000 0.811 288 P CB 1.026 32.562 31.700 -0.272 0.000 1.063 289 G N 0.653 109.494 108.800 0.068 0.000 2.692 289 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 289 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 289 G C 0.403 175.199 174.900 -0.173 0.000 1.243 289 G CA -0.462 44.642 45.100 0.007 0.000 0.782 289 G HN 0.461 nan 8.290 nan 0.000 0.625 290 K N 0.288 120.565 120.400 -0.205 0.000 2.167 290 K HA -0.085 4.236 4.320 0.000 0.000 0.203 290 K C 2.309 178.829 176.600 -0.133 0.000 1.052 290 K CA 1.387 57.443 56.287 -0.384 0.000 0.956 290 K CB -0.174 32.112 32.500 -0.356 0.000 0.735 290 K HN 0.826 nan 8.250 nan 0.000 0.451 291 H N 1.091 120.130 119.070 -0.052 0.000 2.319 291 H HA -0.086 4.470 4.556 0.000 0.000 0.297 291 H C 1.395 176.736 175.328 0.022 0.000 1.097 291 H CA 1.285 57.336 56.048 0.005 0.000 1.285 291 H CB -0.485 29.284 29.762 0.012 0.000 1.368 291 H HN 0.104 nan 8.280 nan 0.000 0.495 292 N N 1.532 119.781 118.700 -0.752 0.000 2.309 292 N HA -0.031 4.709 4.740 0.000 0.000 0.182 292 N C 2.200 177.605 175.510 -0.175 0.000 1.018 292 N CA 1.267 54.089 53.050 -0.379 0.000 0.876 292 N CB -0.354 37.894 38.487 -0.398 0.000 0.972 292 N HN 0.556 nan 8.380 nan 0.000 0.434 293 A N 1.497 124.187 122.820 -0.216 0.000 1.883 293 A HA -0.100 4.220 4.320 0.000 0.000 0.217 293 A C 2.395 179.849 177.584 -0.217 0.000 1.186 293 A CA 0.965 52.821 52.037 -0.301 0.000 0.624 293 A CB -0.838 17.809 19.000 -0.588 0.000 0.822 293 A HN 0.210 nan 8.150 nan 0.000 0.444 294 L N -0.167 120.992 121.223 -0.107 0.000 2.013 294 L HA -0.270 4.071 4.340 0.000 0.000 0.212 294 L C 2.474 179.407 176.870 0.105 0.000 1.073 294 L CA 1.567 56.449 54.840 0.070 0.000 0.753 294 L CB -0.703 41.447 42.059 0.152 0.000 0.890 294 L HN 0.441 nan 8.230 nan 0.000 0.432 295 N N 0.127 118.846 118.700 0.033 0.000 2.084 295 N HA -0.175 4.565 4.740 0.000 0.000 0.190 295 N C 1.850 177.277 175.510 -0.139 0.000 1.030 295 N CA 1.643 54.681 53.050 -0.021 0.000 0.849 295 N CB -0.334 38.154 38.487 0.002 0.000 1.012 295 N HN 0.342 nan 8.380 nan 0.000 0.423 296 A N 0.403 123.145 122.820 -0.130 0.000 1.972 296 A HA -0.110 4.210 4.320 0.000 0.000 0.219 296 A C 2.418 179.907 177.584 -0.158 0.000 1.169 296 A CA 1.820 53.766 52.037 -0.152 0.000 0.635 296 A CB -0.910 18.064 19.000 -0.044 0.000 0.810 296 A HN 0.276 nan 8.150 nan 0.000 0.446 297 T N -0.186 114.276 114.554 -0.155 0.000 2.812 297 T HA 0.065 4.415 4.350 0.000 0.000 0.264 297 T C 2.228 176.649 174.700 -0.465 0.000 1.042 297 T CA 1.371 63.362 62.100 -0.181 0.000 1.140 297 T CB -0.345 68.500 68.868 -0.038 0.000 0.870 297 T HN 0.579 nan 8.240 nan 0.000 0.445 298 A N 1.266 123.564 122.820 -0.870 0.000 1.972 298 A HA 0.157 4.477 4.320 0.000 0.000 0.219 298 A C 2.568 179.830 177.584 -0.537 0.000 1.169 298 A CA 1.816 53.161 52.037 -1.154 0.000 0.635 298 A CB -0.953 17.234 19.000 -1.353 0.000 0.810 298 A HN 0.501 nan 8.150 nan 0.000 0.446 299 A N -0.128 122.466 122.820 -0.377 0.000 1.877 299 A HA -0.074 4.246 4.320 0.000 0.000 0.216 299 A C 2.213 179.664 177.584 -0.223 0.000 1.186 299 A CA 1.502 53.391 52.037 -0.247 0.000 0.620 299 A CB -0.717 18.149 19.000 -0.224 0.000 0.822 299 A HN 0.710 nan 8.150 nan 0.000 0.443 300 L N -0.629 120.455 121.223 -0.231 0.000 2.042 300 L HA -0.172 4.168 4.340 0.000 0.000 0.210 300 L C 2.696 179.381 176.870 -0.308 0.000 1.076 300 L CA 1.753 56.476 54.840 -0.194 0.000 0.749 300 L CB -0.342 41.650 42.059 -0.112 0.000 0.893 300 L HN 0.378 nan 8.230 nan 0.000 0.432 301 A N -0.816 121.684 122.820 -0.534 0.000 1.933 301 A HA -0.147 4.173 4.320 0.000 0.000 0.218 301 A C 2.203 179.516 177.584 -0.453 0.000 1.175 301 A CA 1.801 53.286 52.037 -0.919 0.000 0.628 301 A CB -0.924 17.392 19.000 -1.140 0.000 0.814 301 A HN 0.340 nan 8.150 nan 0.000 0.444 302 V N -0.243 119.511 119.914 -0.267 0.000 2.343 302 V HA -0.238 3.882 4.120 0.000 0.000 0.247 302 V C 3.042 179.122 176.094 -0.023 0.000 1.051 302 V CA 1.902 64.148 62.300 -0.090 0.000 1.036 302 V CB -1.100 30.709 31.823 -0.024 0.000 0.654 302 V HN 0.621 nan 8.190 nan 0.000 0.451 303 A N -0.620 122.167 122.820 -0.054 0.000 1.877 303 A HA -0.183 4.137 4.320 0.000 0.000 0.216 303 A C 2.307 179.838 177.584 -0.090 0.000 1.186 303 A CA 1.586 53.572 52.037 -0.085 0.000 0.620 303 A CB -0.449 18.481 19.000 -0.116 0.000 0.822 303 A HN 0.356 nan 8.150 nan 0.000 0.443 304 K N 0.020 120.377 120.400 -0.071 0.000 2.009 304 K HA -0.116 4.204 4.320 0.000 0.000 0.210 304 K C 1.653 178.285 176.600 0.054 0.000 1.049 304 K CA 1.318 57.616 56.287 0.019 0.000 0.929 304 K CB -0.487 32.100 32.500 0.146 0.000 0.714 304 K HN 0.421 nan 8.250 nan 0.000 0.440 305 E N 0.587 120.820 120.200 0.054 0.000 2.510 305 E HA -0.174 4.176 4.350 0.000 0.000 0.202 305 E C 1.180 177.824 176.600 0.073 0.000 1.072 305 E CA 0.644 57.098 56.400 0.089 0.000 0.883 305 E CB 0.108 29.858 29.700 0.085 0.000 0.818 305 E HN 0.326 nan 8.360 nan 0.000 0.548 306 E N -0.812 119.410 120.200 0.036 0.000 2.526 306 E HA 0.142 4.492 4.350 0.000 0.000 0.208 306 E C 0.802 177.395 176.600 -0.011 0.000 0.997 306 E CA 0.607 57.030 56.400 0.039 0.000 0.961 306 E CB 0.370 30.088 29.700 0.030 0.000 1.030 306 E HN 0.114 nan 8.360 nan 0.000 0.483 307 G N 0.935 109.726 108.800 -0.014 0.000 2.132 307 G HA2 -0.264 3.696 3.960 0.000 0.000 0.234 307 G HA3 -0.264 3.696 3.960 0.000 0.000 0.234 307 G C 0.188 175.049 174.900 -0.066 0.000 0.989 307 G CA 0.261 45.347 45.100 -0.023 0.000 0.676 307 G HN 0.287 nan 8.290 nan 0.000 0.522 308 I N 1.073 121.574 120.570 -0.114 0.000 2.823 308 I HA 0.480 4.650 4.170 0.000 0.000 0.290 308 I C 1.204 177.267 176.117 -0.090 0.000 1.091 308 I CA -0.113 61.099 61.300 -0.146 0.000 1.365 308 I CB 1.146 39.002 38.000 -0.239 0.000 1.427 308 I HN 0.299 nan 8.210 nan 0.000 0.583 309 A N 3.893 126.662 122.820 -0.085 0.000 2.366 309 A HA 0.212 4.532 4.320 0.000 0.000 0.272 309 A C 0.960 178.512 177.584 -0.054 0.000 1.135 309 A CA -0.529 51.474 52.037 -0.056 0.000 0.804 309 A CB 0.105 19.077 19.000 -0.048 0.000 1.064 309 A HN 0.823 nan 8.150 nan 0.000 0.499 310 N N 1.872 120.550 118.700 -0.037 0.000 2.069 310 N HA -0.252 4.488 4.740 0.000 0.000 0.196 310 N C 1.686 177.171 175.510 -0.042 0.000 1.024 310 N CA 2.036 55.066 53.050 -0.034 0.000 0.869 310 N CB -0.216 38.258 38.487 -0.022 0.000 1.035 310 N HN 0.859 nan 8.380 nan 0.000 0.434 311 E N 0.742 120.919 120.200 -0.038 0.000 2.085 311 E HA -0.141 4.209 4.350 0.000 0.000 0.194 311 E C 1.831 178.406 176.600 -0.042 0.000 0.994 311 E CA 1.436 57.814 56.400 -0.037 0.000 0.801 311 E CB -0.566 29.116 29.700 -0.030 0.000 0.743 311 E HN 0.363 nan 8.360 nan 0.000 0.453 312 A N 1.438 124.227 122.820 -0.051 0.000 1.969 312 A HA -0.022 4.298 4.320 0.000 0.000 0.218 312 A C 2.382 179.930 177.584 -0.061 0.000 1.169 312 A CA 1.017 53.020 52.037 -0.056 0.000 0.635 312 A CB -0.542 18.414 19.000 -0.074 0.000 0.810 312 A HN 0.222 nan 8.150 nan 0.000 0.445 313 I N -0.558 119.971 120.570 -0.069 0.000 2.233 313 I HA -0.201 3.969 4.170 0.000 0.000 0.243 313 I C 2.291 178.370 176.117 -0.064 0.000 1.093 313 I CA 0.926 62.183 61.300 -0.072 0.000 1.380 313 I CB -0.374 37.582 38.000 -0.073 0.000 1.067 313 I HN 0.243 nan 8.210 nan 0.000 0.413 314 L N 0.447 121.634 121.223 -0.060 0.000 2.079 314 L HA -0.224 4.116 4.340 0.000 0.000 0.210 314 L C 2.551 179.389 176.870 -0.053 0.000 1.081 314 L CA 1.457 56.257 54.840 -0.066 0.000 0.752 314 L CB -0.575 41.446 42.059 -0.065 0.000 0.896 314 L HN 0.284 nan 8.230 nan 0.000 0.433 315 E N -0.081 120.095 120.200 -0.040 0.000 2.072 315 E HA -0.204 4.146 4.350 0.000 0.000 0.191 315 E C 2.295 178.889 176.600 -0.010 0.000 0.985 315 E CA 1.063 57.449 56.400 -0.024 0.000 0.801 315 E CB -0.097 29.591 29.700 -0.020 0.000 0.750 315 E HN 0.517 nan 8.360 nan 0.000 0.452 316 A N 1.682 124.490 122.820 -0.020 0.000 1.841 316 A HA -0.200 4.120 4.320 0.000 0.000 0.216 316 A C 2.272 179.855 177.584 -0.002 0.000 1.199 316 A CA 1.399 53.430 52.037 -0.010 0.000 0.621 316 A CB -0.949 18.027 19.000 -0.039 0.000 0.835 316 A HN 0.142 nan 8.150 nan 0.000 0.445 317 L N -0.685 120.505 121.223 -0.054 0.000 2.042 317 L HA -0.182 4.158 4.340 0.000 0.000 0.210 317 L C 2.953 179.841 176.870 0.030 0.000 1.076 317 L CA 1.201 56.009 54.840 -0.054 0.000 0.749 317 L CB -0.763 41.248 42.059 -0.081 0.000 0.893 317 L HN 0.414 nan 8.230 nan 0.000 0.432 318 A N -0.157 122.663 122.820 -0.001 0.000 2.070 318 A HA -0.245 4.075 4.320 0.000 0.000 0.220 318 A C 1.820 179.433 177.584 0.047 0.000 1.159 318 A CA 1.938 53.976 52.037 0.003 0.000 0.656 318 A CB -0.513 18.470 19.000 -0.028 0.000 0.800 318 A HN 0.479 nan 8.150 nan 0.000 0.453 319 D N -2.014 118.428 120.400 0.071 0.000 2.342 319 D HA 0.098 4.738 4.640 0.000 0.000 0.221 319 D C -0.044 176.348 176.300 0.154 0.000 1.101 319 D CA -0.554 53.495 54.000 0.082 0.000 0.837 319 D CB -0.287 40.547 40.800 0.057 0.000 0.938 319 D HN 0.136 nan 8.370 nan 0.000 0.508 320 F N 1.283 121.225 119.950 -0.013 0.000 2.529 320 F HA 0.195 4.722 4.527 0.000 0.000 0.365 320 F C 1.248 177.049 175.800 0.001 0.000 1.102 320 F CA 0.213 58.207 58.000 -0.011 0.000 1.271 320 F CB 1.276 40.271 39.000 -0.009 0.000 1.120 320 F HN -0.022 nan 8.300 nan 0.000 0.579 321 Q N 3.401 122.853 119.800 -0.580 0.000 2.281 321 Q HA 0.246 4.586 4.340 0.000 0.000 0.215 321 Q C 0.510 176.182 176.000 -0.546 0.000 0.867 321 Q CA 0.579 56.135 55.803 -0.413 0.000 0.940 321 Q CB 0.362 28.971 28.738 -0.215 0.000 1.111 321 Q HN 0.951 nan 8.270 nan 0.000 0.513 322 G N 1.108 109.224 108.800 -1.140 0.000 2.895 322 G HA2 -0.039 3.921 3.960 0.000 0.000 0.686 322 G HA3 -0.039 3.921 3.960 0.000 0.000 0.686 322 G C -0.477 174.188 174.900 -0.392 0.000 1.108 322 G CA -0.367 44.320 45.100 -0.688 0.000 0.761 322 G HN 0.338 nan 8.290 nan 0.000 0.611 323 A N 1.474 124.199 122.820 -0.158 0.000 2.388 323 A HA 0.829 5.149 4.320 0.000 0.000 0.257 323 A C 1.411 178.974 177.584 -0.036 0.000 1.095 323 A CA 0.858 52.871 52.037 -0.041 0.000 0.791 323 A CB 0.591 19.623 19.000 0.053 0.000 1.029 323 A HN 2.480 nan 8.150 nan 0.000 0.489 324 G N 0.776 109.550 108.800 -0.043 0.000 2.321 324 G HA2 0.332 4.292 3.960 0.000 0.000 0.237 324 G HA3 0.332 4.292 3.960 0.000 0.000 0.237 324 G C 0.650 175.528 174.900 -0.037 0.000 1.282 324 G CA 0.130 45.207 45.100 -0.039 0.000 0.886 324 G HN 1.057 nan 8.290 nan 0.000 0.528 325 R N -0.384 120.107 120.500 -0.014 0.000 3.878 325 R HA -0.162 4.178 4.340 0.000 0.000 0.330 325 R C 0.279 176.611 176.300 0.053 0.000 1.186 325 R CA 1.122 57.228 56.100 0.009 0.000 0.885 325 R CB -1.239 29.055 30.300 -0.010 0.000 1.377 325 R HN 0.524 nan 8.270 nan 0.000 0.523 326 R N 0.280 120.817 120.500 0.063 0.000 2.352 326 R HA 0.239 4.579 4.340 0.000 0.000 0.304 326 R C -0.283 176.139 176.300 0.203 0.000 1.104 326 R CA -0.504 55.674 56.100 0.131 0.000 0.991 326 R CB 0.231 30.608 30.300 0.127 0.000 1.140 326 R HN 0.211 nan 8.270 nan 0.000 0.540 327 F N 1.403 121.365 119.950 0.021 0.000 2.970 327 F HA -0.329 4.198 4.527 0.000 0.000 0.251 327 F C -0.155 175.615 175.800 -0.051 0.000 0.993 327 F CA 0.778 58.760 58.000 -0.031 0.000 0.869 327 F CB -0.338 38.652 39.000 -0.017 0.000 0.762 327 F HN 0.492 nan 8.300 nan 0.000 0.817 328 D N 2.686 123.112 120.400 0.044 0.000 2.295 328 D HA 0.108 4.748 4.640 0.000 0.000 0.248 328 D C -0.190 176.116 176.300 0.011 0.000 1.154 328 D CA -0.033 53.990 54.000 0.038 0.000 0.857 328 D CB 0.772 41.577 40.800 0.009 0.000 1.117 328 D HN 0.359 nan 8.370 nan 0.000 0.468 329 Q N 4.207 124.038 119.800 0.052 0.000 2.307 329 Q HA 0.150 4.490 4.340 0.000 0.000 0.259 329 Q C 0.627 176.668 176.000 0.068 0.000 0.998 329 Q CA -0.132 55.705 55.803 0.058 0.000 0.923 329 Q CB 1.640 30.435 28.738 0.094 0.000 1.196 329 Q HN 0.560 nan 8.270 nan 0.000 0.416 330 L N 1.260 122.539 121.223 0.093 0.000 2.628 330 L HA 0.252 4.592 4.340 0.000 0.000 0.229 330 L C 0.856 177.882 176.870 0.260 0.000 1.137 330 L CA 0.027 54.958 54.840 0.152 0.000 0.909 330 L CB -0.161 41.982 42.059 0.140 0.000 1.137 330 L HN 0.917 nan 8.230 nan 0.000 0.470 331 G N 0.808 109.728 108.800 0.200 0.000 2.592 331 G HA2 -0.140 3.820 3.960 0.000 0.000 0.684 331 G HA3 -0.140 3.820 3.960 0.000 0.000 0.684 331 G C -0.986 173.970 174.900 0.094 0.000 1.291 331 G CA -0.937 44.211 45.100 0.079 0.000 0.891 331 G HN 0.163 nan 8.290 nan 0.000 0.544 332 E N -0.705 119.403 120.200 -0.154 0.000 2.216 332 E HA 0.706 5.056 4.350 0.000 0.000 0.279 332 E C -0.620 175.787 176.600 -0.321 0.000 0.997 332 E CA -0.214 56.169 56.400 -0.030 0.000 0.817 332 E CB 1.176 30.893 29.700 0.028 0.000 1.096 332 E HN 0.439 nan 8.360 nan 0.000 0.393 333 F N 1.604 121.623 119.950 0.115 0.000 2.547 333 F HA 0.426 4.953 4.527 0.000 0.000 0.316 333 F C -0.105 175.674 175.800 -0.034 0.000 1.121 333 F CA -0.994 57.049 58.000 0.070 0.000 0.911 333 F CB 1.190 40.291 39.000 0.168 0.000 1.179 333 F HN 0.221 nan 8.300 nan 0.000 0.443 334 I N 5.203 125.829 120.570 0.093 0.000 2.363 334 I HA 0.233 4.403 4.170 0.000 0.000 0.292 334 I C -0.085 175.970 176.117 -0.103 0.000 1.075 334 I CA -0.302 60.997 61.300 -0.001 0.000 1.333 334 I CB 0.167 38.167 38.000 0.000 0.000 1.415 334 I HN 0.501 nan 8.210 nan 0.000 0.502 335 R N 7.357 127.746 120.500 -0.185 0.000 2.758 335 R HA 0.383 4.723 4.340 0.000 0.000 0.265 335 R C -1.762 174.443 176.300 -0.160 0.000 1.016 335 R CA -2.127 53.797 56.100 -0.293 0.000 1.040 335 R CB 0.036 30.063 30.300 -0.455 0.000 1.152 335 R HN 0.215 nan 8.270 nan 0.000 0.503 336 P HA -0.135 nan 4.420 nan 0.000 0.219 336 P C 0.036 177.301 177.300 -0.058 0.000 1.145 336 P CA 1.582 64.635 63.100 -0.078 0.000 0.813 336 P CB 0.203 31.863 31.700 -0.066 0.000 0.771 337 N N -2.266 116.395 118.700 -0.065 0.000 2.170 337 N HA 0.326 5.066 4.740 0.000 0.000 0.222 337 N C 0.277 175.773 175.510 -0.023 0.000 1.218 337 N CA -0.088 52.941 53.050 -0.035 0.000 0.889 337 N CB 1.144 39.617 38.487 -0.025 0.000 1.083 337 N HN 0.069 nan 8.380 nan 0.000 0.520 338 G N 0.634 109.413 108.800 -0.034 0.000 2.411 338 G HA2 0.157 4.117 3.960 0.000 0.000 0.295 338 G HA3 0.157 4.117 3.960 0.000 0.000 0.295 338 G C -1.966 172.931 174.900 -0.005 0.000 1.542 338 G CA -0.875 44.224 45.100 -0.003 0.000 0.814 338 G HN 0.005 nan 8.290 nan 0.000 0.557 339 K N 0.271 120.690 120.400 0.031 0.000 2.285 339 K HA 0.627 4.947 4.320 0.000 0.000 0.286 339 K C 0.311 176.985 176.600 0.123 0.000 1.072 339 K CA -0.541 55.782 56.287 0.059 0.000 0.913 339 K CB 0.939 33.473 32.500 0.056 0.000 1.067 339 K HN 0.792 nan 8.250 nan 0.000 0.479 340 V N 0.917 120.922 119.914 0.151 0.000 3.103 340 V HA 0.647 4.767 4.120 0.000 0.000 0.318 340 V C -0.496 175.773 176.094 0.292 0.000 1.114 340 V CA -1.223 61.211 62.300 0.223 0.000 1.020 340 V CB 1.732 33.657 31.823 0.171 0.000 1.085 340 V HN 0.730 nan 8.190 nan 0.000 0.446 341 R N 0.847 121.512 120.500 0.274 0.000 2.589 341 R HA 0.708 5.048 4.340 0.000 0.000 0.293 341 R C -1.670 174.721 176.300 0.151 0.000 0.963 341 R CA -0.784 55.456 56.100 0.232 0.000 0.905 341 R CB 1.973 32.358 30.300 0.142 0.000 1.144 341 R HN 0.677 nan 8.270 nan 0.000 0.459 342 L N 3.460 124.806 121.223 0.204 0.000 2.325 342 L HA 0.437 4.777 4.340 0.000 0.000 0.281 342 L C -1.214 175.655 176.870 -0.001 0.000 1.004 342 L CA -0.551 54.349 54.840 0.100 0.000 0.823 342 L CB 1.953 44.097 42.059 0.142 0.000 1.236 342 L HN 0.283 nan 8.230 nan 0.000 0.415 343 V N 3.846 123.681 119.914 -0.131 0.000 2.540 343 V HA 0.443 4.563 4.120 0.000 0.000 0.302 343 V C -0.915 175.040 176.094 -0.232 0.000 1.035 343 V CA -0.727 61.434 62.300 -0.232 0.000 0.873 343 V CB 1.884 33.409 31.823 -0.496 0.000 0.992 343 V HN 0.626 nan 8.190 nan 0.000 0.428 344 D N 2.986 123.283 120.400 -0.171 0.000 2.373 344 D HA 0.437 5.077 4.640 0.000 0.000 0.227 344 D C -0.814 175.421 176.300 -0.108 0.000 1.091 344 D CA 0.035 53.965 54.000 -0.117 0.000 0.840 344 D CB 1.566 42.328 40.800 -0.064 0.000 1.060 344 D HN 0.672 nan 8.370 nan 0.000 0.502 345 D N 1.698 122.041 120.400 -0.094 0.000 2.350 345 D HA 0.199 4.839 4.640 0.000 0.000 0.238 345 D C 0.027 176.395 176.300 0.113 0.000 0.989 345 D CA -0.583 53.407 54.000 -0.015 0.000 0.921 345 D CB 1.275 42.017 40.800 -0.096 0.000 1.297 345 D HN 0.350 nan 8.370 nan 0.000 0.490 346 Y N 1.220 121.532 120.300 0.020 0.000 2.441 346 Y HA 0.276 4.826 4.550 0.000 0.000 0.288 346 Y C 1.300 177.302 175.900 0.170 0.000 1.118 346 Y CA 0.246 58.396 58.100 0.083 0.000 1.215 346 Y CB 0.332 38.849 38.460 0.096 0.000 1.118 346 Y HN 0.545 nan 8.280 nan 0.000 0.547 347 G N 2.036 110.891 108.800 0.092 0.000 2.337 347 G HA2 -0.212 3.748 3.960 0.000 0.000 0.265 347 G HA3 -0.212 3.748 3.960 0.000 0.000 0.265 347 G C 0.221 175.103 174.900 -0.030 0.000 0.745 347 G CA 0.755 45.800 45.100 -0.092 0.000 1.005 347 G HN 0.752 nan 8.290 nan 0.000 0.323 348 H N 1.334 120.385 119.070 -0.032 0.000 2.788 348 H HA 0.144 4.700 4.556 0.000 0.000 0.262 348 H C 0.820 176.318 175.328 0.283 0.000 0.968 348 H CA 0.040 56.151 56.048 0.106 0.000 1.218 348 H CB 0.185 29.884 29.762 -0.105 0.000 1.443 348 H HN 0.692 nan 8.280 nan 0.000 0.478 349 H N 2.544 121.498 119.070 -0.194 0.000 2.509 349 H HA 0.112 4.668 4.556 0.000 0.000 0.359 349 H C -1.840 173.319 175.328 -0.283 0.000 1.253 349 H CA -1.693 54.273 56.048 -0.138 0.000 1.373 349 H CB 2.438 32.085 29.762 -0.192 0.000 1.555 349 H HN -0.074 nan 8.280 nan 0.000 0.586 350 P HA -0.100 nan 4.420 nan 0.000 0.218 350 P C 1.430 178.480 177.300 -0.417 0.000 1.152 350 P CA 2.053 64.679 63.100 -0.790 0.000 0.826 350 P CB 0.040 31.101 31.700 -1.065 0.000 0.790 351 T N -2.204 112.221 114.554 -0.216 0.000 2.788 351 T HA -0.151 4.199 4.350 0.000 0.000 0.268 351 T C 1.669 176.258 174.700 -0.184 0.000 1.044 351 T CA 1.213 63.245 62.100 -0.113 0.000 1.139 351 T CB -1.052 67.812 68.868 -0.008 0.000 0.867 351 T HN 0.169 nan 8.240 nan 0.000 0.454 352 E N 0.808 120.875 120.200 -0.222 0.000 2.110 352 E HA -0.037 4.313 4.350 0.000 0.000 0.193 352 E C 2.373 178.843 176.600 -0.216 0.000 0.988 352 E CA 0.990 57.211 56.400 -0.299 0.000 0.804 352 E CB -0.325 29.166 29.700 -0.349 0.000 0.745 352 E HN 0.353 nan 8.360 nan 0.000 0.458 353 V N 0.895 120.696 119.914 -0.188 0.000 2.343 353 V HA -0.208 3.912 4.120 0.000 0.000 0.247 353 V C 2.308 178.307 176.094 -0.158 0.000 1.051 353 V CA 1.930 64.132 62.300 -0.164 0.000 1.036 353 V CB -1.094 30.601 31.823 -0.212 0.000 0.654 353 V HN 0.424 nan 8.190 nan 0.000 0.451 354 G N 0.788 109.485 108.800 -0.171 0.000 2.545 354 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 354 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 354 G C 1.831 176.671 174.900 -0.100 0.000 1.218 354 G CA 1.995 47.015 45.100 -0.133 0.000 0.787 354 G HN 0.585 nan 8.290 nan 0.000 0.571 355 V N -0.609 119.227 119.914 -0.130 0.000 2.287 355 V HA -0.202 3.918 4.120 0.000 0.000 0.248 355 V C 2.599 178.645 176.094 -0.080 0.000 1.053 355 V CA 3.159 65.388 62.300 -0.118 0.000 1.027 355 V CB -1.524 30.171 31.823 -0.214 0.000 0.646 355 V HN 0.330 nan 8.190 nan 0.000 0.447 356 T N 0.954 115.441 114.554 -0.113 0.000 2.680 356 T HA -0.216 4.134 4.350 0.000 0.000 0.268 356 T C 1.771 176.539 174.700 0.113 0.000 1.033 356 T CA 2.644 64.762 62.100 0.031 0.000 1.152 356 T CB -0.478 68.366 68.868 -0.039 0.000 0.859 356 T HN 0.553 nan 8.240 nan 0.000 0.452 357 I N 0.283 120.863 120.570 0.018 0.000 2.110 357 I HA -0.155 4.015 4.170 0.000 0.000 0.236 357 I C 2.650 178.815 176.117 0.080 0.000 1.068 357 I CA 1.369 62.686 61.300 0.028 0.000 1.333 357 I CB -0.395 37.587 38.000 -0.029 0.000 1.054 357 I HN 0.171 nan 8.210 nan 0.000 0.402 358 K N 1.081 121.511 120.400 0.051 0.000 2.089 358 K HA -0.274 4.047 4.320 0.000 0.000 0.210 358 K C 2.117 178.803 176.600 0.143 0.000 1.048 358 K CA 1.894 58.227 56.287 0.078 0.000 0.926 358 K CB -0.202 32.324 32.500 0.042 0.000 0.714 358 K HN 0.368 nan 8.250 nan 0.000 0.448 359 A N 0.699 123.618 122.820 0.165 0.000 1.892 359 A HA -0.196 4.124 4.320 0.000 0.000 0.218 359 A C 2.321 180.053 177.584 0.247 0.000 1.188 359 A CA 2.200 54.352 52.037 0.192 0.000 0.631 359 A CB -0.960 18.142 19.000 0.169 0.000 0.822 359 A HN 0.506 nan 8.150 nan 0.000 0.447 360 A N -0.649 122.378 122.820 0.345 0.000 1.898 360 A HA -0.136 4.184 4.320 0.000 0.000 0.216 360 A C 2.224 180.091 177.584 0.472 0.000 1.181 360 A CA 1.363 53.648 52.037 0.413 0.000 0.620 360 A CB -0.466 18.693 19.000 0.264 0.000 0.819 360 A HN 0.445 nan 8.150 nan 0.000 0.442 361 R N -0.082 120.605 120.500 0.312 0.000 2.096 361 R HA -0.125 4.215 4.340 0.000 0.000 0.240 361 R C 1.568 178.043 176.300 0.291 0.000 1.139 361 R CA 1.345 57.614 56.100 0.283 0.000 0.952 361 R CB -0.695 29.712 30.300 0.179 0.000 0.854 361 R HN 0.477 nan 8.270 nan 0.000 0.436 362 E N -0.294 120.069 120.200 0.270 0.000 2.455 362 E HA -0.091 4.259 4.350 0.000 0.000 0.202 362 E C 1.202 177.937 176.600 0.226 0.000 1.045 362 E CA 0.980 57.518 56.400 0.230 0.000 0.872 362 E CB -0.129 29.710 29.700 0.232 0.000 0.792 362 E HN 0.519 nan 8.360 nan 0.000 0.542 363 G N -1.700 107.311 108.800 0.352 0.000 4.299 363 G HA2 0.042 4.002 3.960 0.000 0.000 0.290 363 G HA3 0.042 4.002 3.960 0.000 0.000 0.290 363 G C 0.005 174.908 174.900 0.004 0.000 1.019 363 G CA -0.454 44.580 45.100 -0.111 0.000 0.790 363 G HN 0.166 nan 8.290 nan 0.000 0.452 364 W N 1.496 122.821 121.300 0.041 0.000 1.645 364 W HA 0.300 4.960 4.660 0.000 0.000 0.315 364 W C 1.189 177.739 176.519 0.051 0.000 0.870 364 W CA -0.450 56.952 57.345 0.094 0.000 2.483 364 W CB 0.545 30.155 29.460 0.251 0.000 1.339 364 W HN 0.345 nan 8.180 nan 0.000 0.549 365 G N 2.915 111.735 108.800 0.033 0.000 2.679 365 G HA2 -0.489 3.471 3.960 0.000 0.000 0.373 365 G HA3 -0.489 3.471 3.960 0.000 0.000 0.373 365 G C 0.791 175.701 174.900 0.017 0.000 1.114 365 G CA 2.086 47.170 45.100 -0.027 0.000 0.898 365 G HN 0.403 nan 8.290 nan 0.000 0.648 366 D N 0.525 120.900 120.400 -0.043 0.000 2.360 366 D HA 0.154 4.794 4.640 0.000 0.000 0.210 366 D C 0.976 177.299 176.300 0.038 0.000 1.047 366 D CA 0.444 54.444 54.000 0.001 0.000 0.854 366 D CB 0.079 40.864 40.800 -0.025 0.000 0.936 366 D HN 0.304 nan 8.370 nan 0.000 0.514 367 K N 0.880 121.287 120.400 0.011 0.000 2.120 367 K HA 0.292 4.612 4.320 0.000 0.000 0.245 367 K C 0.640 177.480 176.600 0.399 0.000 1.024 367 K CA -0.461 55.907 56.287 0.136 0.000 0.906 367 K CB 0.988 33.417 32.500 -0.118 0.000 1.051 367 K HN 0.013 nan 8.250 nan 0.000 0.491 368 R N 0.600 121.319 120.500 0.364 0.000 2.490 368 R HA 0.354 4.694 4.340 0.000 0.000 0.278 368 R C 0.022 176.459 176.300 0.229 0.000 1.069 368 R CA -0.374 55.880 56.100 0.258 0.000 1.080 368 R CB 0.549 30.950 30.300 0.170 0.000 1.030 368 R HN 0.444 nan 8.270 nan 0.000 0.491 369 I N 3.539 124.183 120.570 0.123 0.000 2.328 369 I HA 0.218 4.388 4.170 0.000 0.000 0.287 369 I C -0.595 175.531 176.117 0.014 0.000 1.012 369 I CA -0.691 60.626 61.300 0.028 0.000 1.195 369 I CB 1.673 39.688 38.000 0.025 0.000 1.350 369 I HN 0.211 nan 8.210 nan 0.000 0.464 370 V N 7.426 127.336 119.914 -0.006 0.000 2.417 370 V HA 0.465 4.585 4.120 0.000 0.000 0.291 370 V C -0.060 176.021 176.094 -0.020 0.000 1.024 370 V CA -0.547 61.755 62.300 0.004 0.000 0.861 370 V CB 1.949 33.788 31.823 0.027 0.000 0.985 370 V HN 0.707 nan 8.190 nan 0.000 0.436 371 M N 5.760 125.353 119.600 -0.011 0.000 2.465 371 M HA 0.666 5.147 4.480 0.000 0.000 0.316 371 M C -1.744 174.568 176.300 0.020 0.000 1.121 371 M CA -0.580 54.714 55.300 -0.010 0.000 0.934 371 M CB 1.983 34.571 32.600 -0.020 0.000 1.692 371 M HN 0.541 nan 8.290 nan 0.000 0.444 372 I N 4.570 125.152 120.570 0.020 0.000 2.382 372 I HA 0.373 4.543 4.170 0.000 0.000 0.286 372 I C -1.512 174.646 176.117 0.069 0.000 1.002 372 I CA -0.481 60.830 61.300 0.019 0.000 1.135 372 I CB 1.324 39.306 38.000 -0.031 0.000 1.288 372 I HN 0.577 nan 8.210 nan 0.000 0.448 373 F N 6.286 126.186 119.950 -0.083 0.000 2.520 373 F HA 0.433 4.960 4.527 0.000 0.000 0.322 373 F C -0.374 175.360 175.800 -0.110 0.000 1.103 373 F CA -0.450 57.494 58.000 -0.094 0.000 0.926 373 F CB 1.728 40.674 39.000 -0.089 0.000 1.154 373 F HN 0.389 nan 8.300 nan 0.000 0.453 374 Q N 8.010 127.094 119.800 -1.192 0.000 2.454 374 Q HA 0.442 4.782 4.340 0.000 0.000 0.255 374 Q C -2.706 172.578 176.000 -1.194 0.000 1.034 374 Q CA -2.262 53.008 55.803 -0.889 0.000 0.736 374 Q CB 1.565 30.010 28.738 -0.489 0.000 1.210 374 Q HN 0.351 nan 8.270 nan 0.000 0.500 375 P HA -0.096 nan 4.420 nan 0.000 0.266 375 P C -1.289 175.790 177.300 -0.367 0.000 1.193 375 P CA 0.323 63.045 63.100 -0.629 0.000 0.770 375 P CB 0.403 31.830 31.700 -0.456 0.000 0.836 376 H N 5.017 123.944 119.070 -0.238 0.000 2.551 376 H HA 0.390 4.946 4.556 0.000 0.000 0.321 376 H C -0.150 175.132 175.328 -0.078 0.000 1.028 376 H CA -0.395 55.578 56.048 -0.127 0.000 1.215 376 H CB 0.277 29.980 29.762 -0.100 0.000 1.414 376 H HN 0.427 nan 8.280 nan 0.000 0.480 377 R N 2.962 123.212 120.500 -0.418 0.000 0.930 377 R HA -0.210 4.130 4.340 0.000 0.000 0.432 377 R C -0.350 175.860 176.300 -0.150 0.000 1.364 377 R CA 0.297 56.268 56.100 -0.214 0.000 1.105 377 R CB -0.730 29.597 30.300 0.044 0.000 3.282 377 R HN 0.657 nan 8.270 nan 0.000 0.518 378 Y N 0.678 120.958 120.300 -0.034 0.000 2.337 378 Y HA -0.162 4.388 4.550 0.000 0.000 0.293 378 Y C 2.455 178.379 175.900 0.041 0.000 1.123 378 Y CA 1.582 59.678 58.100 -0.007 0.000 1.201 378 Y CB 0.126 38.574 38.460 -0.019 0.000 1.011 378 Y HN 0.739 nan 8.280 nan 0.000 0.545 379 S N 0.271 116.094 115.700 0.206 0.000 2.368 379 S HA -0.260 4.210 4.470 0.000 0.000 0.225 379 S C 2.050 176.755 174.600 0.175 0.000 1.030 379 S CA 1.386 59.685 58.200 0.164 0.000 0.999 379 S CB -0.505 62.775 63.200 0.134 0.000 0.844 379 S HN 0.443 nan 8.310 nan 0.000 0.459 380 R N 1.104 121.717 120.500 0.188 0.000 2.090 380 R HA -0.042 4.298 4.340 0.000 0.000 0.228 380 R C 2.166 178.648 176.300 0.304 0.000 1.110 380 R CA 1.654 57.904 56.100 0.249 0.000 0.973 380 R CB -0.772 29.707 30.300 0.299 0.000 0.869 380 R HN 0.473 nan 8.270 nan 0.000 0.440 381 T N 0.729 115.407 114.554 0.206 0.000 2.684 381 T HA -0.192 4.158 4.350 0.000 0.000 0.267 381 T C 1.738 176.632 174.700 0.324 0.000 1.036 381 T CA 1.601 63.796 62.100 0.158 0.000 1.148 381 T CB -0.250 68.633 68.868 0.026 0.000 0.863 381 T HN 0.329 nan 8.240 nan 0.000 0.436 382 R N 0.897 121.564 120.500 0.280 0.000 2.073 382 R HA -0.140 4.201 4.340 0.000 0.000 0.234 382 R C 1.937 178.385 176.300 0.248 0.000 1.134 382 R CA 1.842 58.106 56.100 0.273 0.000 0.952 382 R CB -0.378 30.024 30.300 0.169 0.000 0.850 382 R HN 0.277 nan 8.270 nan 0.000 0.433 383 D N 0.973 121.496 120.400 0.205 0.000 2.127 383 D HA -0.180 4.460 4.640 0.000 0.000 0.190 383 D C 1.165 177.562 176.300 0.161 0.000 1.000 383 D CA 1.511 55.606 54.000 0.158 0.000 0.839 383 D CB -0.119 40.768 40.800 0.145 0.000 0.955 383 D HN 0.309 nan 8.370 nan 0.000 0.446 384 L N 0.450 121.791 121.223 0.197 0.000 3.036 384 L HA 0.248 4.588 4.340 0.000 0.000 0.237 384 L C 1.198 178.223 176.870 0.258 0.000 1.319 384 L CA -0.516 54.383 54.840 0.098 0.000 1.112 384 L CB -0.211 41.766 42.059 -0.138 0.000 1.480 384 L HN -0.121 nan 8.230 nan 0.000 0.506 385 F N 1.222 121.278 119.950 0.176 0.000 2.051 385 F HA -0.201 4.326 4.527 0.000 0.000 0.296 385 F C 2.132 178.019 175.800 0.145 0.000 1.122 385 F CA 1.825 59.949 58.000 0.207 0.000 1.201 385 F CB 0.322 39.391 39.000 0.115 0.000 0.978 385 F HN 0.277 nan 8.300 nan 0.000 0.472 386 D N 0.557 121.213 120.400 0.426 0.000 2.092 386 D HA -0.212 4.429 4.640 0.000 0.000 0.193 386 D C 1.884 178.212 176.300 0.047 0.000 0.994 386 D CA 1.767 55.913 54.000 0.244 0.000 0.828 386 D CB -0.705 40.196 40.800 0.168 0.000 0.963 386 D HN 0.345 nan 8.370 nan 0.000 0.450 387 D N -0.080 120.300 120.400 -0.034 0.000 2.158 387 D HA -0.169 4.471 4.640 0.000 0.000 0.197 387 D C 2.031 178.193 176.300 -0.230 0.000 0.995 387 D CA 0.578 54.477 54.000 -0.168 0.000 0.846 387 D CB -0.469 40.166 40.800 -0.275 0.000 0.941 387 D HN 0.206 nan 8.370 nan 0.000 0.456 388 F N 0.857 120.682 119.950 -0.210 0.000 2.161 388 F HA -0.177 4.350 4.527 0.000 0.000 0.300 388 F C 2.487 178.115 175.800 -0.286 0.000 1.089 388 F CA 0.530 58.359 58.000 -0.285 0.000 1.282 388 F CB -0.647 38.164 39.000 -0.315 0.000 1.010 388 F HN -0.157 nan 8.300 nan 0.000 0.485 389 V N -0.577 119.293 119.914 -0.073 0.000 2.261 389 V HA -0.289 3.831 4.120 0.000 0.000 0.246 389 V C 2.454 178.508 176.094 -0.067 0.000 1.047 389 V CA 1.631 63.880 62.300 -0.085 0.000 1.015 389 V CB -0.765 31.036 31.823 -0.036 0.000 0.642 389 V HN 0.246 nan 8.190 nan 0.000 0.446 390 Q N -0.221 119.541 119.800 -0.064 0.000 1.985 390 Q HA -0.214 4.126 4.340 0.000 0.000 0.207 390 Q C 2.436 178.378 176.000 -0.097 0.000 0.996 390 Q CA 2.126 57.887 55.803 -0.070 0.000 0.851 390 Q CB -1.162 27.529 28.738 -0.077 0.000 0.921 390 Q HN 0.517 nan 8.270 nan 0.000 0.418 391 V N 0.828 120.656 119.914 -0.142 0.000 2.407 391 V HA -0.193 3.927 4.120 0.000 0.000 0.248 391 V C 2.224 178.225 176.094 -0.155 0.000 1.055 391 V CA 1.250 63.453 62.300 -0.161 0.000 1.049 391 V CB -0.297 31.390 31.823 -0.226 0.000 0.662 391 V HN 0.298 nan 8.190 nan 0.000 0.455 392 L N -0.443 120.682 121.223 -0.163 0.000 2.376 392 L HA -0.029 4.311 4.340 0.000 0.000 0.219 392 L C 2.298 179.105 176.870 -0.104 0.000 1.133 392 L CA 1.099 55.834 54.840 -0.174 0.000 0.816 392 L CB -0.359 41.582 42.059 -0.197 0.000 0.933 392 L HN 0.240 nan 8.230 nan 0.000 0.449 393 S N -0.824 114.828 115.700 -0.080 0.000 2.603 393 S HA -0.024 4.446 4.470 0.000 0.000 0.220 393 S C 1.664 176.241 174.600 -0.039 0.000 0.967 393 S CA 0.393 58.564 58.200 -0.049 0.000 0.920 393 S CB 0.012 63.190 63.200 -0.036 0.000 0.773 393 S HN 0.379 nan 8.310 nan 0.000 0.529 394 Q N 0.931 120.701 119.800 -0.050 0.000 2.360 394 Q HA 0.118 4.458 4.340 0.000 0.000 0.202 394 Q C 0.657 176.645 176.000 -0.020 0.000 0.915 394 Q CA 0.146 55.929 55.803 -0.034 0.000 0.943 394 Q CB 0.161 28.872 28.738 -0.044 0.000 1.064 394 Q HN 0.560 nan 8.270 nan 0.000 0.511 395 V N -2.136 117.762 119.914 -0.027 0.000 2.837 395 V HA 0.267 4.387 4.120 0.000 0.000 0.310 395 V C 0.888 176.985 176.094 0.006 0.000 1.059 395 V CA -0.683 61.611 62.300 -0.011 0.000 1.004 395 V CB 1.332 33.139 31.823 -0.027 0.000 1.045 395 V HN -0.107 nan 8.190 nan 0.000 0.465 396 D N 1.933 122.346 120.400 0.023 0.000 2.123 396 D HA 0.146 4.786 4.640 0.000 0.000 0.200 396 D C 0.798 177.114 176.300 0.026 0.000 0.976 396 D CA 2.115 56.135 54.000 0.033 0.000 0.831 396 D CB 0.221 41.054 40.800 0.055 0.000 0.974 396 D HN 0.915 nan 8.370 nan 0.000 0.469 397 A N 0.176 123.010 122.820 0.024 0.000 2.414 397 A HA 0.566 4.886 4.320 0.000 0.000 0.306 397 A C -1.567 176.026 177.584 0.015 0.000 1.054 397 A CA -0.533 51.517 52.037 0.022 0.000 0.724 397 A CB 1.855 20.874 19.000 0.031 0.000 1.267 397 A HN 0.079 nan 8.150 nan 0.000 0.418 398 L N 2.768 124.000 121.223 0.014 0.000 2.372 398 L HA 0.676 5.016 4.340 0.000 0.000 0.274 398 L C -1.220 175.662 176.870 0.021 0.000 0.988 398 L CA -0.227 54.622 54.840 0.014 0.000 0.833 398 L CB 1.015 43.078 42.059 0.006 0.000 1.236 398 L HN 0.629 nan 8.230 nan 0.000 0.410 399 I N 5.467 126.053 120.570 0.026 0.000 2.377 399 I HA 0.418 4.588 4.170 0.000 0.000 0.293 399 I C -0.344 175.789 176.117 0.026 0.000 0.987 399 I CA -0.404 60.908 61.300 0.020 0.000 1.185 399 I CB 1.561 39.569 38.000 0.013 0.000 1.341 399 I HN 0.473 nan 8.210 nan 0.000 0.455 400 M N 6.843 126.452 119.600 0.015 0.000 2.336 400 M HA 0.494 4.974 4.480 0.000 0.000 0.342 400 M C -0.454 175.823 176.300 -0.038 0.000 1.128 400 M CA -0.542 54.763 55.300 0.008 0.000 1.016 400 M CB 1.833 34.438 32.600 0.009 0.000 1.665 400 M HN 0.389 nan 8.290 nan 0.000 0.445 401 L N 1.014 122.182 121.223 -0.091 0.000 2.416 401 L HA 0.441 4.781 4.340 0.000 0.000 0.263 401 L C 0.295 177.092 176.870 -0.121 0.000 1.065 401 L CA -0.932 53.842 54.840 -0.110 0.000 0.798 401 L CB 0.944 42.915 42.059 -0.146 0.000 1.267 401 L HN 0.527 nan 8.230 nan 0.000 0.467 402 D N 0.010 120.350 120.400 -0.100 0.000 2.358 402 D HA 0.186 4.826 4.640 0.000 0.000 0.244 402 D C -0.204 175.996 176.300 -0.167 0.000 1.163 402 D CA -0.287 53.654 54.000 -0.098 0.000 0.945 402 D CB 1.667 42.433 40.800 -0.057 0.000 1.152 402 D HN -0.025 nan 8.370 nan 0.000 0.451 403 V N 1.474 121.252 119.914 -0.228 0.000 2.872 403 V HA -0.159 3.961 4.120 0.000 0.000 0.307 403 V C -0.038 175.854 176.094 -0.335 0.000 1.072 403 V CA 0.306 62.371 62.300 -0.392 0.000 1.148 403 V CB 0.130 31.506 31.823 -0.746 0.000 0.954 403 V HN 0.397 nan 8.190 nan 0.000 0.490 404 Y N 4.395 124.415 120.300 -0.467 0.000 2.477 404 Y HA 0.475 5.025 4.550 0.000 0.000 0.349 404 Y C 1.088 176.715 175.900 -0.455 0.000 0.977 404 Y CA -0.167 57.699 58.100 -0.391 0.000 1.214 404 Y CB 0.866 39.105 38.460 -0.367 0.000 1.124 404 Y HN 0.764 nan 8.280 nan 0.000 0.521 405 A N 5.520 128.003 122.820 -0.562 0.000 1.978 405 A HA 0.012 4.332 4.320 0.000 0.000 0.220 405 A C 1.889 179.249 177.584 -0.372 0.000 1.170 405 A CA 1.267 53.085 52.037 -0.364 0.000 0.636 405 A CB -1.152 17.797 19.000 -0.085 0.000 0.810 405 A HN 1.758 nan 8.150 nan 0.000 0.448 406 A N -3.420 119.038 122.820 -0.604 0.000 2.799 406 A HA 0.110 4.430 4.320 0.000 0.000 0.287 406 A C 1.993 179.496 177.584 -0.135 0.000 1.484 406 A CA 1.768 53.632 52.037 -0.289 0.000 0.813 406 A CB -1.746 17.174 19.000 -0.134 0.000 1.009 406 A HN 2.612 nan 8.150 nan 0.000 0.545 407 G N -2.268 106.447 108.800 -0.141 0.000 2.313 407 G HA2 -0.195 3.765 3.960 0.000 0.000 0.215 407 G HA3 -0.195 3.765 3.960 0.000 0.000 0.215 407 G C -0.032 174.854 174.900 -0.023 0.000 1.023 407 G CA 0.493 45.556 45.100 -0.062 0.000 0.626 407 G HN 1.201 nan 8.290 nan 0.000 0.503 408 E N 1.269 121.477 120.200 0.013 0.000 2.408 408 E HA 0.488 4.838 4.350 0.000 0.000 0.259 408 E C 0.794 177.402 176.600 0.014 0.000 1.110 408 E CA 0.065 56.496 56.400 0.051 0.000 0.929 408 E CB 0.814 30.606 29.700 0.153 0.000 0.971 408 E HN 0.768 nan 8.360 nan 0.000 0.438 409 A N 3.209 125.991 122.820 -0.064 0.000 2.386 409 A HA 0.271 4.591 4.320 0.000 0.000 0.248 409 A C -2.155 175.146 177.584 -0.473 0.000 1.082 409 A CA -1.238 50.692 52.037 -0.178 0.000 0.789 409 A CB -0.249 18.664 19.000 -0.144 0.000 1.025 409 A HN 0.322 nan 8.150 nan 0.000 0.490 410 P HA 0.121 nan 4.420 nan 0.000 0.264 410 P C -0.801 176.105 177.300 -0.656 0.000 1.183 410 P CA 0.603 62.921 63.100 -1.304 0.000 0.763 410 P CB 0.237 31.541 31.700 -0.660 0.000 0.807 411 I N 2.990 123.258 120.570 -0.504 0.000 2.331 411 I HA 0.143 4.313 4.170 0.000 0.000 0.292 411 I C 0.327 176.398 176.117 -0.077 0.000 0.998 411 I CA -1.104 60.100 61.300 -0.161 0.000 1.267 411 I CB 1.275 39.258 38.000 -0.028 0.000 1.386 411 I HN 0.032 nan 8.210 nan 0.000 0.476 412 V N 5.822 125.695 119.914 -0.067 0.000 2.788 412 V HA 0.074 4.194 4.120 0.000 0.000 0.307 412 V C 1.363 177.451 176.094 -0.011 0.000 1.069 412 V CA 1.494 63.772 62.300 -0.037 0.000 1.173 412 V CB 0.557 32.356 31.823 -0.040 0.000 0.925 412 V HN 1.178 nan 8.190 nan 0.000 0.492 413 G N 3.612 112.417 108.800 0.008 0.000 2.184 413 G HA2 -0.157 3.803 3.960 0.000 0.000 0.264 413 G HA3 -0.157 3.803 3.960 0.000 0.000 0.264 413 G C 0.504 175.456 174.900 0.086 0.000 0.975 413 G CA 0.250 45.352 45.100 0.003 0.000 0.642 413 G HN 1.741 nan 8.290 nan 0.000 0.536 414 A N 0.009 122.923 122.820 0.157 0.000 2.610 414 A HA 0.585 4.905 4.320 0.000 0.000 0.291 414 A C 0.714 178.466 177.584 0.280 0.000 1.116 414 A CA 0.949 53.148 52.037 0.270 0.000 0.963 414 A CB 0.317 19.462 19.000 0.241 0.000 1.220 414 A HN 0.611 nan 8.150 nan 0.000 0.530 415 D N -1.013 119.530 120.400 0.237 0.000 2.541 415 D HA 0.363 5.003 4.640 0.000 0.000 0.276 415 D C 0.930 177.276 176.300 0.076 0.000 1.190 415 D CA 0.235 54.348 54.000 0.188 0.000 1.095 415 D CB 0.014 40.935 40.800 0.202 0.000 1.173 415 D HN -0.155 nan 8.370 nan 0.000 0.604 416 S N -1.786 113.929 115.700 0.024 0.000 2.486 416 S HA 0.003 4.473 4.470 0.000 0.000 0.220 416 S C 1.539 176.155 174.600 0.026 0.000 1.011 416 S CA 0.018 58.210 58.200 -0.013 0.000 0.921 416 S CB -0.149 63.018 63.200 -0.055 0.000 0.785 416 S HN 0.469 nan 8.310 nan 0.000 0.517 417 K N 1.782 122.209 120.400 0.046 0.000 2.148 417 K HA 0.000 4.320 4.320 0.000 0.000 0.204 417 K C 1.850 178.496 176.600 0.077 0.000 1.050 417 K CA 1.183 57.498 56.287 0.047 0.000 0.942 417 K CB -0.084 32.441 32.500 0.041 0.000 0.724 417 K HN 0.188 nan 8.250 nan 0.000 0.446 418 S N 1.211 116.983 115.700 0.120 0.000 2.371 418 S HA -0.053 4.417 4.470 0.000 0.000 0.224 418 S C 1.798 176.561 174.600 0.272 0.000 1.029 418 S CA 0.805 59.123 58.200 0.197 0.000 0.978 418 S CB -0.136 63.206 63.200 0.238 0.000 0.833 418 S HN 0.253 nan 8.310 nan 0.000 0.466 419 L N 0.732 122.047 121.223 0.154 0.000 2.042 419 L HA -0.189 4.151 4.340 0.000 0.000 0.210 419 L C 2.781 179.653 176.870 0.003 0.000 1.076 419 L CA 1.036 55.842 54.840 -0.056 0.000 0.749 419 L CB -0.612 41.325 42.059 -0.203 0.000 0.893 419 L HN 0.484 nan 8.230 nan 0.000 0.432 420 C N 0.281 119.597 119.300 0.026 0.000 2.413 420 C HA -0.215 4.245 4.460 0.000 0.000 0.276 420 C C 3.144 178.159 174.990 0.042 0.000 1.236 420 C CA 1.397 60.428 59.018 0.023 0.000 1.735 420 C CB -0.731 27.023 27.740 0.023 0.000 2.031 420 C HN 0.514 nan 8.230 nan 0.000 0.474 421 R N 0.326 120.867 120.500 0.068 0.000 2.070 421 R HA -0.116 4.224 4.340 0.000 0.000 0.233 421 R C 2.424 178.774 176.300 0.084 0.000 1.137 421 R CA 2.308 58.450 56.100 0.070 0.000 0.945 421 R CB -0.654 29.692 30.300 0.076 0.000 0.845 421 R HN 0.548 nan 8.270 nan 0.000 0.430 422 S N 0.716 116.500 115.700 0.139 0.000 2.359 422 S HA -0.149 4.321 4.470 0.000 0.000 0.224 422 S C 1.927 176.580 174.600 0.087 0.000 1.035 422 S CA 1.589 59.886 58.200 0.161 0.000 1.018 422 S CB -0.257 63.143 63.200 0.334 0.000 0.876 422 S HN 0.322 nan 8.310 nan 0.000 0.448 423 I N 0.818 121.416 120.570 0.047 0.000 2.208 423 I HA -0.255 3.915 4.170 0.000 0.000 0.245 423 I C 2.717 178.847 176.117 0.021 0.000 1.097 423 I CA 1.318 62.627 61.300 0.013 0.000 1.363 423 I CB -0.300 37.691 38.000 -0.015 0.000 1.051 423 I HN 0.241 nan 8.210 nan 0.000 0.413 424 R N 1.156 121.673 120.500 0.028 0.000 2.070 424 R HA -0.181 4.160 4.340 0.000 0.000 0.233 424 R C 2.124 178.440 176.300 0.026 0.000 1.137 424 R CA 1.836 57.951 56.100 0.024 0.000 0.945 424 R CB -0.166 30.150 30.300 0.026 0.000 0.845 424 R HN 0.342 nan 8.270 nan 0.000 0.430 425 N N 0.853 119.574 118.700 0.034 0.000 2.258 425 N HA -0.221 4.519 4.740 0.000 0.000 0.187 425 N C 1.684 177.210 175.510 0.027 0.000 1.012 425 N CA 1.011 54.080 53.050 0.032 0.000 0.870 425 N CB -0.216 38.295 38.487 0.040 0.000 0.977 425 N HN 0.328 nan 8.380 nan 0.000 0.434 426 L N 0.083 121.323 121.223 0.028 0.000 2.141 426 L HA -0.083 4.257 4.340 0.000 0.000 0.209 426 L C 1.171 178.049 176.870 0.014 0.000 1.094 426 L CA 1.220 56.072 54.840 0.021 0.000 0.763 426 L CB -0.537 41.533 42.059 0.017 0.000 0.908 426 L HN 0.363 nan 8.230 nan 0.000 0.437 427 G N -0.410 108.399 108.800 0.014 0.000 2.143 427 G HA2 -0.313 3.647 3.960 0.000 0.000 0.248 427 G HA3 -0.313 3.647 3.960 0.000 0.000 0.248 427 G C 0.921 175.826 174.900 0.009 0.000 0.991 427 G CA 0.692 45.799 45.100 0.012 0.000 0.689 427 G HN 0.381 nan 8.290 nan 0.000 0.522 428 K N -1.133 119.271 120.400 0.006 0.000 2.262 428 K HA 0.473 4.793 4.320 0.000 0.000 0.200 428 K C 0.750 177.353 176.600 0.006 0.000 1.049 428 K CA 1.129 57.419 56.287 0.004 0.000 0.979 428 K CB 0.899 33.399 32.500 -0.001 0.000 0.773 428 K HN 0.628 nan 8.250 nan 0.000 0.474 429 V N 0.716 120.633 119.914 0.005 0.000 3.077 429 V HA 0.230 4.350 4.120 0.000 0.000 0.299 429 V C -2.271 173.828 176.094 0.008 0.000 1.276 429 V CA -0.981 61.323 62.300 0.007 0.000 0.993 429 V CB 2.306 34.130 31.823 0.002 0.000 1.076 429 V HN -0.020 nan 8.190 nan 0.000 0.434 430 D N 5.800 126.206 120.400 0.011 0.000 2.392 430 D HA 0.633 5.273 4.640 0.000 0.000 0.228 430 D C -2.609 173.698 176.300 0.012 0.000 1.074 430 D CA -1.500 52.508 54.000 0.012 0.000 0.838 430 D CB 2.064 42.873 40.800 0.014 0.000 1.067 430 D HN 0.468 nan 8.370 nan 0.000 0.511 431 P HA 0.441 nan 4.420 nan 0.000 0.279 431 P C -0.462 176.846 177.300 0.013 0.000 1.252 431 P CA -0.538 62.569 63.100 0.012 0.000 0.811 431 P CB 1.289 32.995 31.700 0.009 0.000 1.035 432 I N 1.577 122.155 120.570 0.013 0.000 2.436 432 I HA 0.281 4.451 4.170 0.000 0.000 0.289 432 I C -0.540 175.582 176.117 0.008 0.000 1.010 432 I CA -1.122 60.186 61.300 0.012 0.000 1.098 432 I CB 1.760 39.768 38.000 0.014 0.000 1.266 432 I HN 0.183 nan 8.210 nan 0.000 0.434 433 L N 8.481 129.708 121.223 0.006 0.000 2.289 433 L HA 0.520 4.860 4.340 0.000 0.000 0.285 433 L C -0.936 175.931 176.870 -0.004 0.000 1.049 433 L CA -0.099 54.740 54.840 -0.000 0.000 0.804 433 L CB 1.520 43.580 42.059 0.002 0.000 1.195 433 L HN 0.326 nan 8.230 nan 0.000 0.428 434 V N 5.621 125.528 119.914 -0.013 0.000 2.284 434 V HA 0.285 4.405 4.120 0.000 0.000 0.274 434 V C 0.867 176.947 176.094 -0.023 0.000 1.023 434 V CA 0.066 62.357 62.300 -0.015 0.000 0.808 434 V CB 0.673 32.486 31.823 -0.016 0.000 1.035 434 V HN 1.044 nan 8.190 nan 0.000 0.445 435 S N 2.132 117.821 115.700 -0.017 0.000 2.425 435 S HA -0.025 4.445 4.470 0.000 0.000 0.225 435 S C 0.945 175.533 174.600 -0.020 0.000 1.024 435 S CA 0.478 58.667 58.200 -0.019 0.000 0.951 435 S CB 0.011 63.204 63.200 -0.012 0.000 0.796 435 S HN 0.855 nan 8.310 nan 0.000 0.498 436 D N 1.560 121.950 120.400 -0.017 0.000 2.500 436 D HA 0.235 4.875 4.640 0.000 0.000 0.219 436 D C 0.858 177.144 176.300 -0.023 0.000 1.137 436 D CA 0.024 54.014 54.000 -0.017 0.000 0.946 436 D CB 0.470 41.264 40.800 -0.011 0.000 1.022 436 D HN -0.086 nan 8.370 nan 0.000 0.518 437 T N 1.254 115.790 114.554 -0.030 0.000 2.718 437 T HA -0.293 4.057 4.350 0.000 0.000 0.266 437 T C 1.922 176.598 174.700 -0.040 0.000 1.033 437 T CA 2.233 64.308 62.100 -0.042 0.000 1.151 437 T CB -0.214 68.627 68.868 -0.045 0.000 0.853 437 T HN 0.586 nan 8.240 nan 0.000 0.466 438 S N 1.151 116.833 115.700 -0.030 0.000 2.419 438 S HA -0.162 4.308 4.470 0.000 0.000 0.235 438 S C 1.804 176.394 174.600 -0.017 0.000 1.019 438 S CA 1.023 59.207 58.200 -0.026 0.000 0.982 438 S CB -0.418 62.772 63.200 -0.017 0.000 0.789 438 S HN 0.616 nan 8.310 nan 0.000 0.490 439 Q N -0.168 119.624 119.800 -0.013 0.000 2.403 439 Q HA 0.231 4.571 4.340 0.000 0.000 0.203 439 Q C 1.653 177.655 176.000 0.004 0.000 0.932 439 Q CA 0.005 55.808 55.803 -0.000 0.000 0.945 439 Q CB -0.123 28.616 28.738 0.001 0.000 1.045 439 Q HN 0.471 nan 8.270 nan 0.000 0.511 440 L N 0.521 121.735 121.223 -0.015 0.000 1.994 440 L HA -0.087 4.253 4.340 0.000 0.000 0.208 440 L C 2.148 179.032 176.870 0.024 0.000 1.071 440 L CA 2.264 57.095 54.840 -0.016 0.000 0.745 440 L CB -1.040 40.981 42.059 -0.063 0.000 0.892 440 L HN 0.197 nan 8.230 nan 0.000 0.431 441 G N -1.211 107.602 108.800 0.022 0.000 2.469 441 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 441 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 441 G C 1.331 176.336 174.900 0.176 0.000 1.150 441 G CA 0.977 46.162 45.100 0.142 0.000 0.763 441 G HN 0.428 nan 8.290 nan 0.000 0.561 442 D N 0.126 120.586 120.400 0.099 0.000 2.097 442 D HA -0.076 4.564 4.640 0.000 0.000 0.197 442 D C 2.819 179.161 176.300 0.070 0.000 0.984 442 D CA 0.907 54.955 54.000 0.081 0.000 0.826 442 D CB -0.381 40.449 40.800 0.051 0.000 0.973 442 D HN 0.214 nan 8.370 nan 0.000 0.460 443 V N 1.337 121.285 119.914 0.056 0.000 2.515 443 V HA -0.172 3.948 4.120 0.000 0.000 0.250 443 V C 2.647 178.779 176.094 0.065 0.000 1.058 443 V CA 0.843 63.171 62.300 0.047 0.000 1.064 443 V CB -0.363 31.479 31.823 0.032 0.000 0.675 443 V HN 0.185 nan 8.190 nan 0.000 0.461 444 L N -0.264 121.019 121.223 0.098 0.000 2.017 444 L HA -0.190 4.150 4.340 0.000 0.000 0.208 444 L C 2.401 179.336 176.870 0.108 0.000 1.073 444 L CA 1.704 56.623 54.840 0.131 0.000 0.745 444 L CB -0.520 41.681 42.059 0.236 0.000 0.894 444 L HN 0.343 nan 8.230 nan 0.000 0.432 445 D N -0.581 119.881 120.400 0.103 0.000 2.263 445 D HA -0.192 4.448 4.640 0.000 0.000 0.208 445 D C 2.117 178.427 176.300 0.017 0.000 0.971 445 D CA 0.947 54.963 54.000 0.027 0.000 0.867 445 D CB 0.068 40.871 40.800 0.006 0.000 0.929 445 D HN 0.462 nan 8.370 nan 0.000 0.492 446 Q N -0.265 119.554 119.800 0.032 0.000 2.378 446 Q HA 0.004 4.344 4.340 0.000 0.000 0.205 446 Q C 2.067 178.081 176.000 0.024 0.000 0.954 446 Q CA 0.540 56.358 55.803 0.023 0.000 0.901 446 Q CB 0.336 29.090 28.738 0.025 0.000 0.981 446 Q HN 0.488 nan 8.270 nan 0.000 0.483 447 I N -3.982 116.606 120.570 0.031 0.000 4.154 447 I HA 0.282 4.452 4.170 0.000 0.000 0.334 447 I C 0.463 176.602 176.117 0.037 0.000 1.371 447 I CA -0.435 60.885 61.300 0.033 0.000 1.110 447 I CB 0.545 38.566 38.000 0.036 0.000 1.085 447 I HN -0.116 nan 8.210 nan 0.000 0.398 448 I N 2.234 122.825 120.570 0.035 0.000 2.779 448 I HA 0.134 4.304 4.170 0.000 0.000 0.285 448 I C -0.092 176.045 176.117 0.034 0.000 1.134 448 I CA 0.498 61.821 61.300 0.038 0.000 1.398 448 I CB 1.020 39.028 38.000 0.014 0.000 1.404 448 I HN 0.352 nan 8.210 nan 0.000 0.587 449 Q N 3.232 123.064 119.800 0.052 0.000 2.397 449 Q HA 0.227 4.567 4.340 0.000 0.000 0.275 449 Q C -1.180 174.857 176.000 0.062 0.000 1.090 449 Q CA -0.969 54.864 55.803 0.049 0.000 0.809 449 Q CB 2.114 30.885 28.738 0.055 0.000 1.362 449 Q HN 0.491 nan 8.270 nan 0.000 0.431 450 D N 0.043 120.469 120.400 0.044 0.000 2.629 450 D HA 0.067 4.707 4.640 0.000 0.000 0.228 450 D C 1.003 177.355 176.300 0.087 0.000 1.127 450 D CA 2.628 56.659 54.000 0.051 0.000 0.855 450 D CB 0.364 41.180 40.800 0.027 0.000 1.180 450 D HN 0.722 nan 8.370 nan 0.000 0.484 451 G N 2.726 111.603 108.800 0.128 0.000 2.176 451 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 451 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 451 G C 0.103 175.254 174.900 0.418 0.000 0.979 451 G CA 0.202 45.419 45.100 0.194 0.000 0.641 451 G HN 0.647 nan 8.290 nan 0.000 0.530 452 D N -0.164 120.432 120.400 0.327 0.000 2.399 452 D HA 0.394 5.034 4.640 0.000 0.000 0.241 452 D C 0.551 177.048 176.300 0.329 0.000 1.133 452 D CA 0.036 54.234 54.000 0.330 0.000 0.890 452 D CB 1.284 42.189 40.800 0.175 0.000 1.201 452 D HN 0.272 nan 8.370 nan 0.000 0.432 453 L N 2.901 124.173 121.223 0.083 0.000 2.265 453 L HA 0.385 4.725 4.340 0.000 0.000 0.289 453 L C -0.619 176.153 176.870 -0.163 0.000 1.033 453 L CA -0.425 54.216 54.840 -0.332 0.000 0.814 453 L CB 0.501 41.950 42.059 -1.017 0.000 1.203 453 L HN 0.260 nan 8.230 nan 0.000 0.423 454 I N 5.950 126.465 120.570 -0.092 0.000 2.321 454 I HA 0.268 4.438 4.170 0.000 0.000 0.291 454 I C -0.587 175.455 176.117 -0.125 0.000 0.998 454 I CA -0.378 60.889 61.300 -0.056 0.000 1.227 454 I CB 1.341 39.362 38.000 0.035 0.000 1.368 454 I HN 0.436 nan 8.210 nan 0.000 0.466 455 L N 6.772 127.912 121.223 -0.138 0.000 2.262 455 L HA 0.518 4.858 4.340 0.000 0.000 0.288 455 L C 0.371 177.174 176.870 -0.111 0.000 1.035 455 L CA -0.499 54.234 54.840 -0.180 0.000 0.820 455 L CB 1.225 43.172 42.059 -0.186 0.000 1.204 455 L HN 0.643 nan 8.230 nan 0.000 0.424 456 A N 3.803 126.551 122.820 -0.121 0.000 2.343 456 A HA 0.468 4.788 4.320 0.000 0.000 0.305 456 A C -0.285 177.262 177.584 -0.063 0.000 1.308 456 A CA -0.285 51.698 52.037 -0.089 0.000 0.949 456 A CB 0.532 19.465 19.000 -0.112 0.000 1.148 456 A HN 0.649 nan 8.150 nan 0.000 0.545 457 Q N 1.998 121.802 119.800 0.007 0.000 2.333 457 Q HA 0.640 4.980 4.340 0.000 0.000 0.268 457 Q C -0.153 175.904 176.000 0.095 0.000 1.007 457 Q CA 0.611 56.470 55.803 0.094 0.000 0.810 457 Q CB 1.574 30.454 28.738 0.236 0.000 1.264 457 Q HN 1.568 nan 8.270 nan 0.000 0.452 458 G N 1.248 110.069 108.800 0.036 0.000 2.361 458 G HA2 0.389 4.349 3.960 0.000 0.000 0.305 458 G HA3 0.389 4.349 3.960 0.000 0.000 0.305 458 G C -0.678 174.131 174.900 -0.152 0.000 1.367 458 G CA -0.160 44.898 45.100 -0.070 0.000 0.951 458 G HN 0.716 nan 8.290 nan 0.000 0.615 459 A N -0.754 121.908 122.820 -0.264 0.000 2.220 459 A HA 0.677 4.997 4.320 0.000 0.000 0.211 459 A C 1.642 179.061 177.584 -0.276 0.000 1.176 459 A CA 1.927 53.683 52.037 -0.468 0.000 0.834 459 A CB -0.318 18.119 19.000 -0.938 0.000 0.868 459 A HN 1.933 nan 8.150 nan 0.000 0.488 460 G N -0.352 108.250 108.800 -0.330 0.000 2.829 460 G HA2 0.283 4.243 3.960 0.000 0.000 0.173 460 G HA3 0.283 4.243 3.960 0.000 0.000 0.173 460 G C 1.164 175.670 174.900 -0.656 0.000 1.476 460 G CA 0.664 45.278 45.100 -0.810 0.000 1.072 460 G HN 0.625 nan 8.290 nan 0.000 0.577 461 S N -0.488 114.736 115.700 -0.794 0.000 2.660 461 S HA -0.054 4.416 4.470 0.000 0.000 0.228 461 S C 2.097 176.568 174.600 -0.215 0.000 0.966 461 S CA 0.780 58.789 58.200 -0.319 0.000 0.940 461 S CB 0.040 63.160 63.200 -0.133 0.000 0.773 461 S HN 0.616 nan 8.310 nan 0.000 0.535 462 V N 1.945 121.711 119.914 -0.247 0.000 2.332 462 V HA -0.185 3.935 4.120 0.000 0.000 0.248 462 V C 2.598 178.608 176.094 -0.141 0.000 1.055 462 V CA 2.563 64.753 62.300 -0.184 0.000 1.038 462 V CB -0.872 30.831 31.823 -0.200 0.000 0.651 462 V HN 0.704 nan 8.190 nan 0.000 0.450 463 S N -0.438 115.192 115.700 -0.118 0.000 2.370 463 S HA -0.323 4.147 4.470 0.000 0.000 0.226 463 S C 2.216 176.760 174.600 -0.092 0.000 1.033 463 S CA 2.292 60.442 58.200 -0.084 0.000 1.011 463 S CB -0.651 62.526 63.200 -0.038 0.000 0.852 463 S HN 0.765 nan 8.310 nan 0.000 0.457 464 K N 0.115 120.460 120.400 -0.092 0.000 2.097 464 K HA -0.052 4.268 4.320 0.000 0.000 0.206 464 K C 2.025 178.564 176.600 -0.102 0.000 1.049 464 K CA 1.552 57.789 56.287 -0.082 0.000 0.933 464 K CB -0.325 32.135 32.500 -0.067 0.000 0.717 464 K HN 0.484 nan 8.250 nan 0.000 0.442 465 I N 1.121 121.621 120.570 -0.117 0.000 2.099 465 I HA -0.351 3.819 4.170 0.000 0.000 0.239 465 I C 2.580 178.586 176.117 -0.184 0.000 1.066 465 I CA 1.755 62.972 61.300 -0.138 0.000 1.324 465 I CB -0.492 37.427 38.000 -0.135 0.000 1.037 465 I HN 0.327 nan 8.210 nan 0.000 0.401 466 S N 1.903 117.492 115.700 -0.185 0.000 2.374 466 S HA -0.297 4.173 4.470 0.000 0.000 0.227 466 S C 2.214 176.669 174.600 -0.241 0.000 1.037 466 S CA 1.660 59.724 58.200 -0.228 0.000 1.024 466 S CB -0.718 62.378 63.200 -0.172 0.000 0.861 466 S HN 0.548 nan 8.310 nan 0.000 0.456 467 R N 1.114 121.514 120.500 -0.168 0.000 2.115 467 R HA 0.110 4.450 4.340 0.000 0.000 0.230 467 R C 2.446 178.644 176.300 -0.169 0.000 1.111 467 R CA 1.390 57.406 56.100 -0.139 0.000 0.976 467 R CB -1.401 28.851 30.300 -0.081 0.000 0.870 467 R HN 0.448 nan 8.270 nan 0.000 0.445 468 G N 2.053 110.747 108.800 -0.175 0.000 2.402 468 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 468 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 468 G C 1.448 176.189 174.900 -0.264 0.000 1.162 468 G CA 0.699 45.697 45.100 -0.169 0.000 0.777 468 G HN 0.288 nan 8.290 nan 0.000 0.539 469 L N 1.006 122.000 121.223 -0.382 0.000 2.012 469 L HA 0.021 4.361 4.340 0.000 0.000 0.210 469 L C 3.137 179.490 176.870 -0.862 0.000 1.073 469 L CA 2.262 56.703 54.840 -0.664 0.000 0.748 469 L CB -0.382 41.248 42.059 -0.716 0.000 0.891 469 L HN 0.240 nan 8.230 nan 0.000 0.431 470 A N -0.690 121.739 122.820 -0.652 0.000 1.865 470 A HA -0.300 4.020 4.320 0.000 0.000 0.217 470 A C 2.246 179.671 177.584 -0.265 0.000 1.191 470 A CA 1.952 53.626 52.037 -0.605 0.000 0.623 470 A CB -0.899 17.913 19.000 -0.314 0.000 0.826 470 A HN 0.623 nan 8.150 nan 0.000 0.444 471 E N -0.335 119.777 120.200 -0.147 0.000 2.048 471 E HA -0.250 4.100 4.350 0.000 0.000 0.202 471 E C 2.287 178.883 176.600 -0.007 0.000 1.021 471 E CA 1.752 58.135 56.400 -0.028 0.000 0.825 471 E CB -0.238 29.438 29.700 -0.040 0.000 0.756 471 E HN 0.605 nan 8.360 nan 0.000 0.454 472 S N -0.391 115.257 115.700 -0.087 0.000 2.380 472 S HA -0.191 4.279 4.470 0.000 0.000 0.229 472 S C 1.612 176.295 174.600 0.138 0.000 1.043 472 S CA 1.567 59.756 58.200 -0.019 0.000 1.038 472 S CB -0.472 62.662 63.200 -0.110 0.000 0.872 472 S HN 0.488 nan 8.310 nan 0.000 0.456 473 W N 1.623 122.867 121.300 -0.092 0.000 2.595 473 W HA 0.294 4.954 4.660 0.000 0.000 0.257 473 W C 2.371 178.981 176.519 0.151 0.000 1.267 473 W CA 0.026 57.339 57.345 -0.052 0.000 1.300 473 W CB -0.753 28.545 29.460 -0.269 0.000 1.120 473 W HN 0.421 nan 8.180 nan 0.000 0.618 474 K N 0.619 121.259 120.400 0.400 0.000 2.062 474 K HA -0.124 4.196 4.320 0.000 0.000 0.205 474 K C 1.024 177.764 176.600 0.233 0.000 1.051 474 K CA 0.993 57.522 56.287 0.402 0.000 0.941 474 K CB -0.077 32.621 32.500 0.330 0.000 0.719 474 K HN 0.247 nan 8.250 nan 0.000 0.440 475 N N 0.000 118.807 118.700 0.178 0.000 1.763 475 N HA 0.000 4.740 4.740 0.000 0.000 0.220 475 N CA 0.000 53.122 53.050 0.120 0.000 0.885 475 N CB 0.000 38.540 38.487 0.088 0.000 1.341 475 N HN 0.000 nan 8.380 nan 0.000 0.667