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 1w6s_1_A DATA FIRST_RESID 1 DATA SEQUENCE NDKLVELSKS DDNWVMPGKN YDSNNFSDLK QINKGNVKQL RPAWTFSTGL DATA SEQUENCE LNGHEGAPLV VDGKMYIHTS FPNNTFALGL DDPGTILWQD KPKQNPAARA DATA SEQUENCE VACCDLVNRG LAYWPGDGKT PALILKTQLD GNVAALNAET GETVWKVENS DATA SEQUENCE DIKVGSTLTI APYVVKDKVI IGSSGAELGV RGYLTAYDVK TGEQVWRAYA DATA SEQUENCE TGPDKDLLLA SDFNIKNPHY GQKGLGTGTW EGDAWKIGGG TNWGWYAYDP DATA SEQUENCE GTNLIYFGTG NPAPWNETMR PGDNKWTMTI FGRDADTGEA KFGYQKTPHD DATA SEQUENCE EWDYAGVNVM MLSEQKDKDG KARKLLTHPD RNGIVYTLDR TDGALVSANK DATA SEQUENCE LDDTVNVFKS VDLKTGQPVR DPEYGTRMDH LAKDIcPSAM GYHNQGHDSY DATA SEQUENCE DPKRELFFMG INHIcMDWEP FMLPYKAGQF FVGATLNMYP GPKGDRQNYE DATA SEQUENCE GLGQIKAYNA ITGDYKWEKM ERFAVWGGTM ATAGDLVFYG TLDGYLKARD DATA SEQUENCE SDTGDLLWKF KIPSGAIGYP MTYTHKGTQY VAIYYGVGGW PGVGLVFDLA DATA SEQUENCE DPTAGLGAVG AFKKLANYTQ MGGGVVVFSL DGKGPYDDPN VGEWKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.649 175.510 0.232 0.000 1.280 1 N CA 0.000 53.182 53.050 0.220 0.000 0.885 1 N CB 0.000 38.616 38.487 0.215 0.000 1.341 2 D N 1.834 122.329 120.400 0.157 0.000 2.144 2 D HA -0.133 4.502 4.640 -0.009 0.000 0.199 2 D C 1.577 177.930 176.300 0.089 0.000 0.984 2 D CA 1.313 55.390 54.000 0.129 0.000 0.834 2 D CB 0.436 41.290 40.800 0.090 0.000 0.955 2 D HN 0.543 nan 8.370 nan 0.000 0.465 3 K N 0.580 121.008 120.400 0.046 0.000 2.097 3 K HA 0.016 4.331 4.320 -0.009 0.000 0.205 3 K C 2.037 178.650 176.600 0.023 0.000 1.050 3 K CA 0.587 56.879 56.287 0.008 0.000 0.938 3 K CB -0.320 32.144 32.500 -0.059 0.000 0.718 3 K HN 0.097 nan 8.250 nan 0.000 0.442 4 L N -0.091 121.156 121.223 0.039 0.000 2.083 4 L HA -0.172 4.163 4.340 -0.009 0.000 0.209 4 L C 2.162 179.032 176.870 -0.001 0.000 1.083 4 L CA 0.888 55.740 54.840 0.020 0.000 0.752 4 L CB -0.430 41.629 42.059 -0.000 0.000 0.899 4 L HN 0.019 nan 8.230 nan 0.000 0.433 5 V N -0.288 119.674 119.914 0.080 0.000 2.287 5 V HA -0.284 3.831 4.120 -0.009 0.000 0.248 5 V C 2.561 178.684 176.094 0.048 0.000 1.053 5 V CA 1.775 64.128 62.300 0.089 0.000 1.027 5 V CB -0.469 31.459 31.823 0.174 0.000 0.646 5 V HN 0.450 nan 8.190 nan 0.000 0.447 6 E N 0.010 120.239 120.200 0.048 0.000 2.051 6 E HA -0.154 4.191 4.350 -0.009 0.000 0.192 6 E C 2.230 178.843 176.600 0.023 0.000 0.991 6 E CA 1.148 57.569 56.400 0.036 0.000 0.799 6 E CB -0.400 29.321 29.700 0.035 0.000 0.748 6 E HN 0.530 nan 8.360 nan 0.000 0.449 7 L N 1.480 122.714 121.223 0.018 0.000 2.131 7 L HA -0.169 4.166 4.340 -0.009 0.000 0.210 7 L C 2.572 179.439 176.870 -0.005 0.000 1.092 7 L CA 1.456 56.303 54.840 0.013 0.000 0.759 7 L CB -0.574 41.498 42.059 0.023 0.000 0.903 7 L HN 0.128 nan 8.230 nan 0.000 0.435 8 S N -0.710 114.973 115.700 -0.029 0.000 2.481 8 S HA -0.129 4.336 4.470 -0.009 0.000 0.231 8 S C 1.775 176.358 174.600 -0.029 0.000 0.996 8 S CA 0.537 58.700 58.200 -0.062 0.000 0.942 8 S CB -0.236 62.895 63.200 -0.116 0.000 0.768 8 S HN 0.397 nan 8.310 nan 0.000 0.520 9 K N 1.373 121.774 120.400 0.002 0.000 2.439 9 K HA 0.140 4.455 4.320 -0.009 0.000 0.197 9 K C 0.807 177.423 176.600 0.027 0.000 1.041 9 K CA 0.394 56.693 56.287 0.020 0.000 0.970 9 K CB -0.027 32.491 32.500 0.030 0.000 0.773 9 K HN 0.362 nan 8.250 nan 0.000 0.479 10 S N 1.172 116.888 115.700 0.028 0.000 2.513 10 S HA 0.046 4.511 4.470 -0.009 0.000 0.276 10 S C 0.397 175.033 174.600 0.061 0.000 1.254 10 S CA -0.791 57.435 58.200 0.043 0.000 1.053 10 S CB 0.884 64.111 63.200 0.044 0.000 0.958 10 S HN 0.066 nan 8.310 nan 0.000 0.491 11 D N 3.102 123.545 120.400 0.071 0.000 2.371 11 D HA -0.031 4.604 4.640 -0.009 0.000 0.221 11 D C 0.472 176.867 176.300 0.159 0.000 0.986 11 D CA 0.617 54.677 54.000 0.100 0.000 0.899 11 D CB 0.060 40.904 40.800 0.073 0.000 0.902 11 D HN 0.596 nan 8.370 nan 0.000 0.530 12 D N 0.169 120.657 120.400 0.147 0.000 2.347 12 D HA 0.001 4.636 4.640 -0.009 0.000 0.215 12 D C 0.264 176.678 176.300 0.189 0.000 0.976 12 D CA 0.528 54.645 54.000 0.195 0.000 0.884 12 D CB 0.214 41.102 40.800 0.146 0.000 0.915 12 D HN 0.107 nan 8.370 nan 0.000 0.526 13 N N -0.356 118.434 118.700 0.150 0.000 2.362 13 N HA 0.207 4.942 4.740 -0.009 0.000 0.299 13 N C -1.089 174.546 175.510 0.209 0.000 1.170 13 N CA -0.522 52.599 53.050 0.118 0.000 0.825 13 N CB 1.724 40.238 38.487 0.044 0.000 1.299 13 N HN 0.015 nan 8.380 nan 0.000 0.502 14 W N 2.592 123.886 121.300 -0.010 0.000 2.563 14 W HA 0.286 4.945 4.660 -0.002 0.000 0.301 14 W C -0.147 176.370 176.519 -0.003 0.000 1.006 14 W CA -0.687 56.670 57.345 0.021 0.000 1.382 14 W CB 0.637 30.129 29.460 0.053 0.000 1.262 14 W HN 0.328 nan 8.180 nan 0.000 0.403 15 V N 3.714 123.643 119.914 0.025 0.000 3.621 15 V HA 0.335 4.450 4.120 -0.009 0.000 0.285 15 V C 0.241 176.385 176.094 0.083 0.000 1.346 15 V CA 0.641 62.956 62.300 0.026 0.000 1.104 15 V CB -0.340 31.466 31.823 -0.027 0.000 0.913 15 V HN 0.443 nan 8.190 nan 0.000 0.432 16 M N -2.049 117.606 119.600 0.093 0.000 2.578 16 M HA 0.752 5.227 4.480 -0.009 0.000 0.276 16 M C -3.280 173.221 176.300 0.335 0.000 1.245 16 M CA -1.773 53.621 55.300 0.156 0.000 0.871 16 M CB 1.531 34.115 32.600 -0.027 0.000 1.722 16 M HN -0.277 nan 8.290 nan 0.000 0.473 17 P HA 0.195 nan 4.420 nan 0.000 0.264 17 P C 0.857 178.380 177.300 0.372 0.000 1.193 17 P CA 1.624 65.081 63.100 0.594 0.000 0.763 17 P CB 0.416 32.589 31.700 0.789 0.000 0.810 18 G N 2.372 111.191 108.800 0.032 0.000 2.162 18 G HA2 -0.363 3.592 3.960 -0.009 0.000 0.260 18 G HA3 -0.363 3.592 3.960 -0.009 0.000 0.260 18 G C 0.898 175.677 174.900 -0.201 0.000 0.976 18 G CA 0.704 45.613 45.100 -0.318 0.000 0.655 18 G HN 0.742 nan 8.290 nan 0.000 0.533 19 K N -2.059 118.099 120.400 -0.404 0.000 4.998 19 K HA -0.361 3.954 4.320 -0.009 0.000 0.444 19 K C 0.543 176.852 176.600 -0.484 0.000 0.393 19 K CA 2.680 58.376 56.287 -0.985 0.000 1.908 19 K CB -1.442 30.316 32.500 -1.237 0.000 0.757 19 K HN 1.477 nan 8.250 nan 0.000 0.588 20 N N -2.672 115.897 118.700 -0.218 0.000 2.825 20 N HA 0.257 4.992 4.740 -0.009 0.000 0.253 20 N C -0.040 175.514 175.510 0.075 0.000 1.426 20 N CA -0.612 52.363 53.050 -0.125 0.000 0.851 20 N CB -0.078 38.376 38.487 -0.055 0.000 1.470 20 N HN -0.072 nan 8.380 nan 0.000 0.517 21 Y N -0.228 120.187 120.300 0.191 0.000 2.421 21 Y HA -0.006 4.540 4.550 -0.008 0.000 0.292 21 Y C 0.910 176.995 175.900 0.307 0.000 1.136 21 Y CA 0.855 59.146 58.100 0.319 0.000 1.255 21 Y CB -0.299 38.363 38.460 0.338 0.000 0.991 21 Y HN 0.593 nan 8.280 nan 0.000 0.552 22 D N -1.142 119.467 120.400 0.348 0.000 2.312 22 D HA -0.095 4.540 4.640 -0.009 0.000 0.211 22 D C 1.060 177.525 176.300 0.276 0.000 0.964 22 D CA 1.103 55.262 54.000 0.266 0.000 0.877 22 D CB -0.179 40.736 40.800 0.192 0.000 0.924 22 D HN 0.031 nan 8.370 nan 0.000 0.515 23 S N -0.142 115.737 115.700 0.299 0.000 3.749 23 S HA -0.209 4.256 4.470 -0.009 0.000 0.348 23 S C 0.838 175.633 174.600 0.325 0.000 1.045 23 S CA 0.652 59.051 58.200 0.332 0.000 1.051 23 S CB -1.582 61.862 63.200 0.407 0.000 0.898 23 S HN 0.549 nan 8.310 nan 0.000 0.472 24 N N 1.285 120.136 118.700 0.253 0.000 2.353 24 N HA 0.106 4.841 4.740 -0.009 0.000 0.185 24 N C 0.282 175.979 175.510 0.311 0.000 1.098 24 N CA 0.662 53.896 53.050 0.307 0.000 0.872 24 N CB -0.712 37.964 38.487 0.314 0.000 0.970 24 N HN 0.664 nan 8.380 nan 0.000 0.467 25 N N -0.818 117.996 118.700 0.191 0.000 2.710 25 N HA -0.241 4.494 4.740 -0.009 0.000 0.249 25 N C -1.529 174.182 175.510 0.336 0.000 1.059 25 N CA 0.202 53.386 53.050 0.222 0.000 0.720 25 N CB -1.129 37.493 38.487 0.224 0.000 0.983 25 N HN 0.348 nan 8.380 nan 0.000 0.544 26 F N 0.895 120.918 119.950 0.123 0.000 2.467 26 F HA 0.451 4.973 4.527 -0.008 0.000 0.336 26 F C -0.071 175.787 175.800 0.098 0.000 1.123 26 F CA -0.625 57.455 58.000 0.134 0.000 0.964 26 F CB 1.662 40.723 39.000 0.101 0.000 1.136 26 F HN -0.155 nan 8.300 nan 0.000 0.447 27 S N 4.108 119.441 115.700 -0.612 0.000 2.451 27 S HA 0.261 4.726 4.470 -0.009 0.000 0.301 27 S C 0.332 174.578 174.600 -0.591 0.000 1.116 27 S CA -0.754 57.206 58.200 -0.401 0.000 1.093 27 S CB 0.764 63.888 63.200 -0.127 0.000 1.017 27 S HN 0.707 nan 8.310 nan 0.000 0.482 28 D N 3.200 123.478 120.400 -0.203 0.000 2.378 28 D HA 0.077 4.712 4.640 -0.009 0.000 0.227 28 D C 0.402 176.665 176.300 -0.062 0.000 1.012 28 D CA 0.433 54.397 54.000 -0.060 0.000 0.905 28 D CB -0.055 40.782 40.800 0.060 0.000 0.895 28 D HN 0.492 nan 8.370 nan 0.000 0.532 29 L N 1.046 122.218 121.223 -0.085 0.000 2.456 29 L HA 0.065 4.400 4.340 -0.009 0.000 0.272 29 L C 1.556 178.392 176.870 -0.056 0.000 1.189 29 L CA 0.365 55.173 54.840 -0.053 0.000 0.846 29 L CB 0.632 42.662 42.059 -0.048 0.000 1.111 29 L HN -0.049 nan 8.230 nan 0.000 0.475 30 K N 2.212 122.589 120.400 -0.039 0.000 2.564 30 K HA 0.074 4.389 4.320 -0.009 0.000 0.201 30 K C 0.913 177.488 176.600 -0.042 0.000 1.086 30 K CA -0.278 55.989 56.287 -0.033 0.000 1.062 30 K CB 0.423 32.914 32.500 -0.015 0.000 0.849 30 K HN 0.574 nan 8.250 nan 0.000 0.529 31 Q N 1.444 121.210 119.800 -0.056 0.000 2.061 31 Q HA -0.015 4.320 4.340 -0.009 0.000 0.204 31 Q C 0.234 176.186 176.000 -0.080 0.000 0.984 31 Q CA 1.120 56.881 55.803 -0.070 0.000 0.846 31 Q CB 0.042 28.725 28.738 -0.090 0.000 0.902 31 Q HN 0.441 nan 8.270 nan 0.000 0.421 32 I N 2.350 122.868 120.570 -0.088 0.000 2.352 32 I HA 0.132 4.297 4.170 -0.009 0.000 0.290 32 I C -0.491 175.592 176.117 -0.056 0.000 1.036 32 I CA -0.470 60.778 61.300 -0.087 0.000 1.336 32 I CB 0.678 38.619 38.000 -0.099 0.000 1.407 32 I HN 0.343 nan 8.210 nan 0.000 0.497 33 N N 4.019 122.676 118.700 -0.072 0.000 2.853 33 N HA 0.278 5.012 4.740 -0.009 0.000 0.258 33 N C 0.133 175.591 175.510 -0.086 0.000 1.444 33 N CA -1.145 51.866 53.050 -0.065 0.000 0.837 33 N CB 0.725 39.185 38.487 -0.046 0.000 1.489 33 N HN 0.423 nan 8.380 nan 0.000 0.529 34 K N -1.546 118.807 120.400 -0.079 0.000 2.280 34 K HA -0.010 4.305 4.320 -0.009 0.000 0.202 34 K C 1.232 177.793 176.600 -0.065 0.000 1.047 34 K CA 1.500 57.736 56.287 -0.085 0.000 0.942 34 K CB -0.464 31.992 32.500 -0.074 0.000 0.739 34 K HN 0.593 nan 8.250 nan 0.000 0.457 35 G N 1.649 110.417 108.800 -0.053 0.000 2.551 35 G HA2 -0.171 3.784 3.960 -0.009 0.000 0.216 35 G HA3 -0.171 3.784 3.960 -0.009 0.000 0.216 35 G C 0.969 175.844 174.900 -0.043 0.000 1.137 35 G CA 0.401 45.476 45.100 -0.041 0.000 0.798 35 G HN 0.588 nan 8.290 nan 0.000 0.536 36 N N -0.701 117.964 118.700 -0.059 0.000 2.160 36 N HA 0.056 4.790 4.740 -0.009 0.000 0.226 36 N C 1.162 176.617 175.510 -0.092 0.000 1.256 36 N CA 0.070 53.084 53.050 -0.061 0.000 0.890 36 N CB 0.256 38.708 38.487 -0.058 0.000 1.116 36 N HN -0.010 nan 8.380 nan 0.000 0.517 37 V N 1.088 120.926 119.914 -0.126 0.000 2.913 37 V HA -0.056 4.058 4.120 -0.009 0.000 0.260 37 V C 1.790 177.748 176.094 -0.228 0.000 1.098 37 V CA 1.559 63.712 62.300 -0.244 0.000 1.121 37 V CB -0.527 31.129 31.823 -0.277 0.000 0.714 37 V HN 0.250 nan 8.190 nan 0.000 0.487 38 K N -0.453 119.930 120.400 -0.028 0.000 2.281 38 K HA -0.201 4.114 4.320 -0.009 0.000 0.203 38 K C 1.930 178.601 176.600 0.119 0.000 1.046 38 K CA 1.604 57.968 56.287 0.128 0.000 0.938 38 K CB -0.108 32.456 32.500 0.108 0.000 0.737 38 K HN 0.614 nan 8.250 nan 0.000 0.458 39 Q N 0.407 120.214 119.800 0.011 0.000 2.451 39 Q HA 0.005 4.340 4.340 -0.009 0.000 0.206 39 Q C -0.081 175.926 176.000 0.013 0.000 0.947 39 Q CA -0.146 55.672 55.803 0.025 0.000 0.937 39 Q CB 0.149 28.880 28.738 -0.011 0.000 1.025 39 Q HN 0.103 nan 8.270 nan 0.000 0.511 40 L N 2.556 123.717 121.223 -0.103 0.000 2.462 40 L HA 0.051 4.386 4.340 -0.009 0.000 0.272 40 L C -0.105 176.906 176.870 0.235 0.000 1.166 40 L CA 0.881 55.632 54.840 -0.148 0.000 0.880 40 L CB 0.103 41.708 42.059 -0.757 0.000 1.142 40 L HN 0.105 nan 8.230 nan 0.000 0.473 41 R N 3.281 123.933 120.500 0.254 0.000 2.710 41 R HA 0.627 4.962 4.340 -0.009 0.000 0.270 41 R C -2.921 173.424 176.300 0.076 0.000 1.021 41 R CA -2.082 54.187 56.100 0.282 0.000 0.889 41 R CB 0.435 30.851 30.300 0.193 0.000 1.243 41 R HN 0.230 nan 8.270 nan 0.000 0.464 42 P HA 0.039 nan 4.420 nan 0.000 0.268 42 P C -0.363 176.823 177.300 -0.190 0.000 1.205 42 P CA 0.234 63.021 63.100 -0.522 0.000 0.771 42 P CB 1.136 32.433 31.700 -0.672 0.000 0.858 43 A N 3.703 126.431 122.820 -0.154 0.000 2.013 43 A HA 0.277 4.592 4.320 -0.009 0.000 0.204 43 A C -0.065 177.647 177.584 0.213 0.000 1.262 43 A CA 0.521 52.607 52.037 0.082 0.000 0.800 43 A CB 0.029 19.180 19.000 0.251 0.000 0.909 43 A HN 0.707 nan 8.150 nan 0.000 0.472 44 W N -1.519 119.744 121.300 -0.062 0.000 3.059 44 W HA 0.542 5.193 4.660 -0.015 0.000 0.329 44 W C -1.203 175.287 176.519 -0.049 0.000 1.246 44 W CA -0.003 57.332 57.345 -0.018 0.000 1.190 44 W CB 0.003 29.480 29.460 0.029 0.000 1.423 44 W HN 0.372 nan 8.180 nan 0.000 0.571 45 T N -0.687 114.043 114.554 0.293 0.000 2.864 45 T HA 0.797 5.142 4.350 -0.009 0.000 0.299 45 T C -1.866 173.073 174.700 0.400 0.000 1.166 45 T CA -0.571 61.630 62.100 0.170 0.000 1.007 45 T CB 3.017 71.930 68.868 0.074 0.000 1.219 45 T HN 0.788 nan 8.240 nan 0.000 0.506 46 F N 1.066 121.104 119.950 0.147 0.000 2.689 46 F HA 0.610 5.154 4.527 0.027 0.000 0.332 46 F C -0.443 175.361 175.800 0.006 0.000 1.209 46 F CA -0.482 57.574 58.000 0.093 0.000 1.028 46 F CB 1.980 41.059 39.000 0.132 0.000 1.291 46 F HN 0.818 nan 8.300 nan 0.000 0.500 47 S N 2.766 118.150 115.700 -0.527 0.000 2.545 47 S HA 0.254 4.719 4.470 -0.009 0.000 0.275 47 S C 1.213 175.324 174.600 -0.816 0.000 1.299 47 S CA 0.247 58.144 58.200 -0.506 0.000 1.048 47 S CB 0.987 63.992 63.200 -0.325 0.000 0.938 47 S HN 0.836 nan 8.310 nan 0.000 0.496 48 T N 1.735 116.032 114.554 -0.429 0.000 3.088 48 T HA 0.260 4.605 4.350 -0.009 0.000 0.259 48 T C 1.493 176.139 174.700 -0.090 0.000 1.122 48 T CA 0.714 62.702 62.100 -0.187 0.000 1.095 48 T CB -0.401 68.550 68.868 0.137 0.000 0.930 48 T HN 1.493 nan 8.240 nan 0.000 0.508 49 G N 0.836 109.550 108.800 -0.144 0.000 2.176 49 G HA2 -0.176 3.778 3.960 -0.009 0.000 0.253 49 G HA3 -0.176 3.778 3.960 -0.009 0.000 0.253 49 G C -0.154 174.753 174.900 0.011 0.000 0.979 49 G CA 0.214 45.282 45.100 -0.053 0.000 0.641 49 G HN 0.632 nan 8.290 nan 0.000 0.530 50 L N -0.296 120.951 121.223 0.041 0.000 2.333 50 L HA 0.770 5.105 4.340 -0.009 0.000 0.263 50 L C 0.766 177.696 176.870 0.099 0.000 1.014 50 L CA -1.290 53.603 54.840 0.088 0.000 0.820 50 L CB 1.884 44.018 42.059 0.126 0.000 1.352 50 L HN 0.033 nan 8.230 nan 0.000 0.421 51 L N 0.316 121.593 121.223 0.091 0.000 2.793 51 L HA 0.573 4.908 4.340 -0.009 0.000 0.242 51 L C -0.299 176.642 176.870 0.119 0.000 1.315 51 L CA -0.783 54.100 54.840 0.071 0.000 1.263 51 L CB 0.732 42.798 42.059 0.012 0.000 2.076 51 L HN 0.727 nan 8.230 nan 0.000 0.575 52 N N -1.694 117.035 118.700 0.048 0.000 6.535 52 N HA -0.145 4.590 4.740 -0.009 0.000 0.409 52 N C -0.394 175.189 175.510 0.123 0.000 0.975 52 N CA 0.896 53.962 53.050 0.027 0.000 1.813 52 N CB -0.778 37.714 38.487 0.009 0.000 0.751 52 N HN 0.922 nan 8.380 nan 0.000 0.467 53 G N -0.904 107.948 108.800 0.087 0.000 2.398 53 G HA2 0.344 4.298 3.960 -0.009 0.000 0.246 53 G HA3 0.344 4.298 3.960 -0.009 0.000 0.246 53 G C -0.970 173.989 174.900 0.099 0.000 1.289 53 G CA 0.005 45.186 45.100 0.135 0.000 0.869 53 G HN 0.578 nan 8.290 nan 0.000 0.543 54 H N 1.304 120.371 119.070 -0.005 0.000 2.683 54 H HA 0.291 4.866 4.556 0.032 0.000 0.270 54 H C 0.392 175.743 175.328 0.038 0.000 1.201 54 H CA -0.319 55.655 56.048 -0.124 0.000 1.277 54 H CB 0.636 30.207 29.762 -0.318 0.000 1.400 54 H HN 0.579 nan 8.280 nan 0.000 0.504 55 E N 1.072 121.389 120.200 0.195 0.000 2.302 55 E HA 0.517 4.862 4.350 -0.009 0.000 0.255 55 E C 0.776 177.706 176.600 0.549 0.000 1.099 55 E CA -0.289 56.353 56.400 0.403 0.000 0.929 55 E CB 1.238 31.194 29.700 0.427 0.000 1.203 55 E HN 0.697 nan 8.360 nan 0.000 0.459 56 G N -0.085 109.097 108.800 0.636 0.000 2.601 56 G HA2 0.007 3.962 3.960 -0.009 0.000 0.252 56 G HA3 0.007 3.962 3.960 -0.009 0.000 0.252 56 G C -0.700 174.294 174.900 0.156 0.000 1.294 56 G CA -0.327 45.138 45.100 0.608 0.000 0.912 56 G HN 0.907 nan 8.290 nan 0.000 0.574 57 A N -0.662 122.150 122.820 -0.013 0.000 2.606 57 A HA 0.899 5.214 4.320 -0.009 0.000 0.293 57 A C -2.884 174.583 177.584 -0.195 0.000 1.082 57 A CA -0.195 51.542 52.037 -0.501 0.000 0.685 57 A CB 1.447 19.811 19.000 -1.060 0.000 1.284 57 A HN 0.910 nan 8.150 nan 0.000 0.408 58 P HA 0.462 nan 4.420 nan 0.000 0.272 58 P C -0.788 176.484 177.300 -0.047 0.000 1.240 58 P CA -0.104 62.940 63.100 -0.094 0.000 0.791 58 P CB 0.355 31.930 31.700 -0.209 0.000 0.978 59 L N 0.455 121.742 121.223 0.108 0.000 2.334 59 L HA 0.547 4.882 4.340 -0.009 0.000 0.275 59 L C -0.265 176.646 176.870 0.069 0.000 1.036 59 L CA -1.016 53.923 54.840 0.164 0.000 0.807 59 L CB 1.524 43.713 42.059 0.216 0.000 1.231 59 L HN 0.035 nan 8.230 nan 0.000 0.438 60 V N 2.986 122.919 119.914 0.032 0.000 2.483 60 V HA 0.562 4.677 4.120 -0.009 0.000 0.297 60 V C -0.529 175.532 176.094 -0.055 0.000 1.027 60 V CA -0.510 61.719 62.300 -0.118 0.000 0.855 60 V CB 2.229 33.812 31.823 -0.400 0.000 0.995 60 V HN 0.461 nan 8.190 nan 0.000 0.424 61 V N 2.823 122.699 119.914 -0.063 0.000 2.777 61 V HA 0.518 4.633 4.120 -0.009 0.000 0.306 61 V C -0.003 176.061 176.094 -0.049 0.000 1.112 61 V CA -0.706 61.520 62.300 -0.124 0.000 0.917 61 V CB 1.776 33.336 31.823 -0.438 0.000 1.018 61 V HN 0.884 nan 8.190 nan 0.000 0.426 62 D N 3.167 123.554 120.400 -0.022 0.000 2.708 62 D HA -0.151 4.484 4.640 -0.009 0.000 0.236 62 D C 1.220 177.526 176.300 0.010 0.000 1.146 62 D CA 2.351 56.361 54.000 0.018 0.000 0.662 62 D CB -1.083 39.744 40.800 0.046 0.000 1.059 62 D HN 1.882 nan 8.370 nan 0.000 0.428 63 G N -0.572 108.226 108.800 -0.005 0.000 2.143 63 G HA2 -0.332 3.622 3.960 -0.009 0.000 0.249 63 G HA3 -0.332 3.622 3.960 -0.009 0.000 0.249 63 G C 0.245 175.026 174.900 -0.198 0.000 0.981 63 G CA 0.698 45.775 45.100 -0.039 0.000 0.665 63 G HN 0.603 nan 8.290 nan 0.000 0.528 64 K N -0.558 119.700 120.400 -0.236 0.000 2.375 64 K HA 0.698 5.013 4.320 -0.009 0.000 0.249 64 K C -0.272 176.040 176.600 -0.480 0.000 0.942 64 K CA -0.882 55.166 56.287 -0.398 0.000 0.806 64 K CB 2.153 34.377 32.500 -0.459 0.000 1.227 64 K HN 0.162 nan 8.250 nan 0.000 0.430 65 M N 2.848 122.122 119.600 -0.545 0.000 2.268 65 M HA 0.358 4.833 4.480 -0.009 0.000 0.344 65 M C -1.661 174.308 176.300 -0.552 0.000 1.106 65 M CA -0.613 54.428 55.300 -0.432 0.000 1.010 65 M CB 0.749 33.183 32.600 -0.277 0.000 1.649 65 M HN 0.555 nan 8.290 nan 0.000 0.443 66 Y N 5.391 125.605 120.300 -0.143 0.000 2.328 66 Y HA 0.538 5.083 4.550 -0.010 0.000 0.337 66 Y C -0.512 175.403 175.900 0.025 0.000 0.966 66 Y CA -0.499 57.544 58.100 -0.095 0.000 1.136 66 Y CB 1.044 39.487 38.460 -0.027 0.000 1.170 66 Y HN 0.532 nan 8.280 nan 0.000 0.470 67 I N 4.830 125.504 120.570 0.173 0.000 2.474 67 I HA 0.329 4.494 4.170 -0.009 0.000 0.294 67 I C -0.407 175.928 176.117 0.363 0.000 1.005 67 I CA -0.768 60.715 61.300 0.305 0.000 1.113 67 I CB 1.421 39.553 38.000 0.219 0.000 1.289 67 I HN 0.648 nan 8.210 nan 0.000 0.436 68 H N 2.945 122.176 119.070 0.268 0.000 2.834 68 H HA 0.742 5.300 4.556 0.003 0.000 0.369 68 H C -1.221 174.105 175.328 -0.003 0.000 1.174 68 H CA -0.707 55.422 56.048 0.135 0.000 1.165 68 H CB 1.949 31.792 29.762 0.135 0.000 1.820 68 H HN 0.585 nan 8.280 nan 0.000 0.558 69 T N -1.290 113.201 114.554 -0.104 0.000 2.858 69 T HA 0.449 4.793 4.350 -0.009 0.000 0.285 69 T C 0.267 174.785 174.700 -0.303 0.000 1.052 69 T CA -0.334 61.588 62.100 -0.297 0.000 1.009 69 T CB 0.992 69.832 68.868 -0.047 0.000 1.241 69 T HN 0.850 nan 8.240 nan 0.000 0.542 70 S N 0.282 115.691 115.700 -0.484 0.000 2.617 70 S HA 0.371 4.836 4.470 -0.009 0.000 0.255 70 S C 0.097 174.700 174.600 0.005 0.000 1.318 70 S CA -0.864 57.222 58.200 -0.189 0.000 0.978 70 S CB -0.519 62.567 63.200 -0.189 0.000 0.961 70 S HN 0.732 nan 8.310 nan 0.000 0.582 71 F N 2.810 122.739 119.950 -0.036 0.000 2.635 71 F HA 0.213 4.731 4.527 -0.015 0.000 0.379 71 F C -1.373 174.428 175.800 0.002 0.000 1.094 71 F CA -1.577 56.422 58.000 -0.002 0.000 1.300 71 F CB 0.384 39.395 39.000 0.018 0.000 1.035 71 F HN 0.402 nan 8.300 nan 0.000 0.581 72 P HA 0.088 nan 4.420 nan 0.000 0.244 72 P C -1.218 175.850 177.300 -0.387 0.000 1.632 72 P CA 0.098 62.606 63.100 -0.988 0.000 0.944 72 P CB -0.499 30.655 31.700 -0.909 0.000 1.569 73 N N -0.652 117.947 118.700 -0.168 0.000 2.753 73 N HA -0.146 4.589 4.740 -0.009 0.000 0.252 73 N C -0.736 174.731 175.510 -0.072 0.000 1.071 73 N CA 0.224 53.240 53.050 -0.056 0.000 0.690 73 N CB -2.188 36.295 38.487 -0.007 0.000 0.906 73 N HN 0.430 nan 8.380 nan 0.000 0.552 74 N N -0.001 118.643 118.700 -0.093 0.000 2.513 74 N HA 0.433 5.168 4.740 -0.009 0.000 0.274 74 N C -0.490 174.908 175.510 -0.185 0.000 1.189 74 N CA -0.034 52.906 53.050 -0.184 0.000 0.975 74 N CB 0.829 39.163 38.487 -0.254 0.000 1.157 74 N HN 0.073 nan 8.380 nan 0.000 0.465 75 T N 1.472 115.860 114.554 -0.277 0.000 2.841 75 T HA 0.500 4.845 4.350 -0.009 0.000 0.283 75 T C -1.074 173.371 174.700 -0.426 0.000 1.000 75 T CA -0.464 61.546 62.100 -0.150 0.000 0.977 75 T CB 0.513 69.467 68.868 0.144 0.000 0.979 75 T HN 0.205 nan 8.240 nan 0.000 0.446 76 F N 1.184 121.097 119.950 -0.062 0.000 2.551 76 F HA 0.732 5.254 4.527 -0.007 0.000 0.316 76 F C 0.201 175.647 175.800 -0.591 0.000 1.089 76 F CA -1.132 56.711 58.000 -0.261 0.000 0.915 76 F CB 1.702 40.616 39.000 -0.143 0.000 1.186 76 F HN 0.651 nan 8.300 nan 0.000 0.456 77 A N 4.146 126.513 122.820 -0.755 0.000 2.318 77 A HA 0.873 5.188 4.320 -0.009 0.000 0.317 77 A C -1.268 175.929 177.584 -0.644 0.000 1.159 77 A CA -0.586 50.880 52.037 -0.951 0.000 0.799 77 A CB 0.664 18.760 19.000 -1.506 0.000 1.194 77 A HN 0.776 nan 8.150 nan 0.000 0.479 78 L N 2.469 123.331 121.223 -0.603 0.000 2.362 78 L HA 0.614 4.948 4.340 -0.009 0.000 0.275 78 L C 0.772 177.367 176.870 -0.459 0.000 0.998 78 L CA -0.900 53.649 54.840 -0.486 0.000 0.820 78 L CB 2.127 43.879 42.059 -0.512 0.000 1.270 78 L HN 0.816 nan 8.230 nan 0.000 0.415 79 G N 2.280 110.859 108.800 -0.368 0.000 2.364 79 G HA2 0.364 4.319 3.960 -0.009 0.000 0.267 79 G HA3 0.364 4.319 3.960 -0.009 0.000 0.267 79 G C 0.767 175.418 174.900 -0.414 0.000 1.233 79 G CA -0.442 44.461 45.100 -0.328 0.000 0.885 79 G HN 0.685 nan 8.290 nan 0.000 0.490 80 L N 1.722 122.667 121.223 -0.462 0.000 2.275 80 L HA -0.031 4.304 4.340 -0.009 0.000 0.215 80 L C 1.757 178.306 176.870 -0.534 0.000 1.119 80 L CA 0.598 55.066 54.840 -0.621 0.000 0.790 80 L CB -0.007 41.516 42.059 -0.893 0.000 0.919 80 L HN 0.410 nan 8.230 nan 0.000 0.443 81 D N -0.504 119.709 120.400 -0.312 0.000 2.348 81 D HA -0.090 4.544 4.640 -0.009 0.000 0.216 81 D C 0.369 176.469 176.300 -0.334 0.000 0.970 81 D CA 1.023 54.897 54.000 -0.210 0.000 0.889 81 D CB 0.146 40.907 40.800 -0.065 0.000 0.912 81 D HN 0.181 nan 8.370 nan 0.000 0.524 82 D N -0.995 119.184 120.400 -0.368 0.000 3.118 82 D HA 0.057 4.692 4.640 -0.009 0.000 0.259 82 D C -2.123 174.011 176.300 -0.277 0.000 1.292 82 D CA -0.998 52.841 54.000 -0.268 0.000 0.784 82 D CB 0.955 41.700 40.800 -0.092 0.000 1.413 82 D HN -0.108 nan 8.370 nan 0.000 0.583 83 P HA 0.069 nan 4.420 nan 0.000 0.237 83 P C 1.414 178.563 177.300 -0.253 0.000 1.178 83 P CA 0.299 63.053 63.100 -0.575 0.000 0.766 83 P CB 0.269 31.163 31.700 -1.343 0.000 0.876 84 G N -0.073 108.702 108.800 -0.042 0.000 2.471 84 G HA2 -0.096 3.858 3.960 -0.009 0.000 0.219 84 G HA3 -0.096 3.858 3.960 -0.009 0.000 0.219 84 G C 0.564 175.464 174.900 -0.001 0.000 1.125 84 G CA 0.478 45.586 45.100 0.014 0.000 0.775 84 G HN 0.247 nan 8.290 nan 0.000 0.548 85 T N 1.408 115.944 114.554 -0.031 0.000 2.749 85 T HA 0.416 4.761 4.350 -0.009 0.000 0.295 85 T C 0.198 174.866 174.700 -0.054 0.000 0.936 85 T CA -0.223 61.864 62.100 -0.023 0.000 1.060 85 T CB 1.344 70.201 68.868 -0.019 0.000 0.904 85 T HN 0.025 nan 8.240 nan 0.000 0.500 86 I N 4.999 125.566 120.570 -0.004 0.000 2.363 86 I HA 0.099 4.264 4.170 -0.009 0.000 0.292 86 I C 1.478 177.597 176.117 0.003 0.000 1.075 86 I CA -0.214 61.082 61.300 -0.006 0.000 1.333 86 I CB 0.700 38.766 38.000 0.109 0.000 1.415 86 I HN 0.631 nan 8.210 nan 0.000 0.502 87 L N 7.019 128.195 121.223 -0.078 0.000 2.056 87 L HA -0.021 4.314 4.340 -0.009 0.000 0.207 87 L C 0.502 177.474 176.870 0.170 0.000 1.078 87 L CA 1.157 55.996 54.840 -0.002 0.000 0.749 87 L CB -0.228 41.780 42.059 -0.084 0.000 0.901 87 L HN 0.673 nan 8.230 nan 0.000 0.433 88 W N -0.335 121.000 121.300 0.059 0.000 3.153 88 W HA 0.493 5.150 4.660 -0.005 0.000 0.316 88 W C -1.839 174.739 176.519 0.098 0.000 1.255 88 W CA -0.969 56.417 57.345 0.070 0.000 1.192 88 W CB 0.744 30.236 29.460 0.052 0.000 1.400 88 W HN -0.102 nan 8.180 nan 0.000 0.568 89 Q N 1.348 121.442 119.800 0.491 0.000 2.359 89 Q HA 0.491 4.826 4.340 -0.009 0.000 0.274 89 Q C -2.062 174.084 176.000 0.244 0.000 1.074 89 Q CA -0.772 55.192 55.803 0.268 0.000 0.810 89 Q CB 3.328 32.157 28.738 0.152 0.000 1.342 89 Q HN 0.353 nan 8.270 nan 0.000 0.427 90 D N 1.245 121.720 120.400 0.124 0.000 2.344 90 D HA 0.267 4.902 4.640 -0.009 0.000 0.239 90 D C -1.196 175.057 176.300 -0.079 0.000 1.064 90 D CA -0.449 53.572 54.000 0.035 0.000 0.829 90 D CB 1.111 41.949 40.800 0.064 0.000 1.129 90 D HN 0.360 nan 8.370 nan 0.000 0.506 91 K N 4.716 125.076 120.400 -0.067 0.000 2.540 91 K HA 0.340 4.655 4.320 -0.009 0.000 0.218 91 K C -2.392 174.159 176.600 -0.082 0.000 1.017 91 K CA -1.604 54.632 56.287 -0.086 0.000 1.029 91 K CB 1.469 33.935 32.500 -0.057 0.000 1.348 91 K HN 0.351 nan 8.250 nan 0.000 0.508 92 P HA -0.004 nan 4.420 nan 0.000 0.267 92 P C -0.769 176.471 177.300 -0.100 0.000 1.200 92 P CA -0.063 62.983 63.100 -0.091 0.000 0.772 92 P CB 0.607 32.247 31.700 -0.101 0.000 0.855 93 K N 3.228 123.590 120.400 -0.063 0.000 2.248 93 K HA 0.293 4.608 4.320 -0.009 0.000 0.281 93 K C -0.028 176.558 176.600 -0.024 0.000 1.054 93 K CA -0.370 55.889 56.287 -0.047 0.000 0.903 93 K CB 1.049 33.536 32.500 -0.023 0.000 1.077 93 K HN 0.486 nan 8.250 nan 0.000 0.474 94 Q N 1.560 121.354 119.800 -0.010 0.000 2.397 94 Q HA 0.192 4.527 4.340 -0.009 0.000 0.275 94 Q C -0.742 175.347 176.000 0.148 0.000 1.090 94 Q CA -1.103 54.746 55.803 0.078 0.000 0.809 94 Q CB 2.039 30.852 28.738 0.125 0.000 1.362 94 Q HN 0.403 nan 8.270 nan 0.000 0.431 95 N N 2.594 121.377 118.700 0.138 0.000 2.440 95 N HA 0.018 4.753 4.740 -0.009 0.000 0.265 95 N C -1.815 173.792 175.510 0.162 0.000 1.239 95 N CA -1.009 52.110 53.050 0.116 0.000 0.909 95 N CB 0.890 39.419 38.487 0.069 0.000 1.066 95 N HN 0.328 nan 8.380 nan 0.000 0.474 96 P HA -0.068 nan 4.420 nan 0.000 0.223 96 P C 0.641 177.947 177.300 0.010 0.000 1.144 96 P CA 0.771 63.952 63.100 0.135 0.000 0.783 96 P CB 0.100 31.867 31.700 0.112 0.000 0.771 97 A N 0.267 123.091 122.820 0.007 0.000 2.121 97 A HA 0.019 4.333 4.320 -0.009 0.000 0.218 97 A C 2.278 179.818 177.584 -0.073 0.000 1.154 97 A CA 1.406 53.425 52.037 -0.030 0.000 0.679 97 A CB -1.263 17.727 19.000 -0.015 0.000 0.795 97 A HN 0.213 nan 8.150 nan 0.000 0.458 98 A N 0.292 123.060 122.820 -0.088 0.000 2.024 98 A HA -0.195 4.120 4.320 -0.009 0.000 0.220 98 A C 2.173 179.607 177.584 -0.249 0.000 1.164 98 A CA 1.520 53.470 52.037 -0.144 0.000 0.643 98 A CB -0.439 18.497 19.000 -0.107 0.000 0.806 98 A HN 0.595 nan 8.150 nan 0.000 0.451 99 R N -0.640 119.657 120.500 -0.340 0.000 2.115 99 R HA -0.031 4.304 4.340 -0.009 0.000 0.230 99 R C 2.264 178.481 176.300 -0.138 0.000 1.111 99 R CA 1.066 56.981 56.100 -0.307 0.000 0.976 99 R CB -0.369 29.766 30.300 -0.275 0.000 0.870 99 R HN 0.498 nan 8.270 nan 0.000 0.445 100 A N 0.817 123.578 122.820 -0.098 0.000 2.119 100 A HA -0.039 4.276 4.320 -0.009 0.000 0.216 100 A C 1.870 179.450 177.584 -0.006 0.000 1.152 100 A CA 1.004 53.017 52.037 -0.039 0.000 0.708 100 A CB 0.053 19.035 19.000 -0.030 0.000 0.805 100 A HN 0.222 nan 8.150 nan 0.000 0.460 101 V N -3.904 115.959 119.914 -0.084 0.000 3.376 101 V HA 0.637 4.752 4.120 -0.009 0.000 0.313 101 V C 0.746 176.756 176.094 -0.139 0.000 1.393 101 V CA -0.245 61.944 62.300 -0.184 0.000 1.125 101 V CB -0.888 30.799 31.823 -0.227 0.000 1.037 101 V HN 0.470 nan 8.190 nan 0.000 0.440 102 A N 0.471 123.257 122.820 -0.057 0.000 2.354 102 A HA 0.403 4.718 4.320 -0.009 0.000 0.281 102 A C 1.437 179.045 177.584 0.040 0.000 1.174 102 A CA 0.295 52.308 52.037 -0.039 0.000 0.828 102 A CB 0.181 19.151 19.000 -0.050 0.000 1.099 102 A HN 0.981 nan 8.150 nan 0.000 0.516 103 C N 0.244 119.554 119.300 0.017 0.000 2.450 103 C HA 0.060 4.515 4.460 -0.009 0.000 0.279 103 C C 1.163 176.078 174.990 -0.125 0.000 1.335 103 C CA 0.731 59.763 59.018 0.023 0.000 1.749 103 C CB -1.504 26.203 27.740 -0.056 0.000 1.963 103 C HN 0.727 nan 8.230 nan 0.000 0.501 104 C N 1.490 120.725 119.300 -0.107 0.000 3.254 104 C HA 0.498 4.952 4.460 -0.009 0.000 0.264 104 C C -0.547 174.486 174.990 0.072 0.000 2.396 104 C CA -0.169 58.793 59.018 -0.093 0.000 1.468 104 C CB -2.213 25.396 27.740 -0.219 0.000 2.871 104 C HN 0.830 nan 8.230 nan 0.000 0.480 105 D N 0.029 120.520 120.400 0.152 0.000 10.639 105 D HA -0.136 4.499 4.640 -0.009 0.000 0.349 105 D C -0.359 176.021 176.300 0.134 0.000 3.131 105 D CA 0.240 54.375 54.000 0.225 0.000 2.623 105 D CB -0.289 40.621 40.800 0.184 0.000 1.239 105 D HN 0.313 nan 8.370 nan 0.000 0.947 106 L N 1.036 122.336 121.223 0.128 0.000 2.998 106 L HA 0.259 4.594 4.340 -0.009 0.000 0.234 106 L C 0.795 177.727 176.870 0.103 0.000 1.350 106 L CA -0.654 54.245 54.840 0.098 0.000 1.202 106 L CB -0.757 41.370 42.059 0.114 0.000 1.583 106 L HN 0.308 nan 8.230 nan 0.000 0.456 107 V N -2.889 117.084 119.914 0.098 0.000 3.083 107 V HA 0.477 4.592 4.120 -0.009 0.000 0.306 107 V C -0.014 176.155 176.094 0.125 0.000 1.077 107 V CA -0.616 61.748 62.300 0.107 0.000 1.073 107 V CB 1.822 33.739 31.823 0.158 0.000 1.081 107 V HN 0.454 nan 8.190 nan 0.000 0.474 108 N N 1.151 119.946 118.700 0.160 0.000 2.324 108 N HA 0.399 5.134 4.740 -0.009 0.000 0.285 108 N C -0.018 175.678 175.510 0.310 0.000 1.076 108 N CA -0.679 52.491 53.050 0.200 0.000 0.864 108 N CB 2.601 41.207 38.487 0.198 0.000 1.632 108 N HN 0.733 nan 8.380 nan 0.000 0.478 109 R N 1.395 122.027 120.500 0.219 0.000 2.317 109 R HA 0.290 4.625 4.340 -0.009 0.000 0.208 109 R C 0.799 177.236 176.300 0.228 0.000 0.914 109 R CA 0.287 56.561 56.100 0.290 0.000 1.060 109 R CB 0.257 30.577 30.300 0.034 0.000 1.015 109 R HN 0.757 nan 8.270 nan 0.000 0.498 110 G N 0.343 109.019 108.800 -0.206 0.000 2.331 110 G HA2 -0.083 3.872 3.960 -0.009 0.000 0.402 110 G HA3 -0.083 3.872 3.960 -0.009 0.000 0.402 110 G C -1.231 173.548 174.900 -0.201 0.000 1.275 110 G CA -1.104 43.603 45.100 -0.656 0.000 1.003 110 G HN -0.004 nan 8.290 nan 0.000 0.500 111 L N 0.238 121.428 121.223 -0.055 0.000 2.375 111 L HA 0.819 5.154 4.340 -0.009 0.000 0.268 111 L C 0.931 177.906 176.870 0.174 0.000 1.058 111 L CA -0.441 54.446 54.840 0.078 0.000 0.803 111 L CB 1.574 43.702 42.059 0.115 0.000 1.212 111 L HN 1.202 nan 8.230 nan 0.000 0.451 112 A N 0.854 123.769 122.820 0.158 0.000 2.387 112 A HA 0.734 5.049 4.320 -0.009 0.000 0.303 112 A C -1.875 175.820 177.584 0.185 0.000 1.145 112 A CA -0.387 51.761 52.037 0.185 0.000 0.801 112 A CB 1.555 20.657 19.000 0.171 0.000 1.342 112 A HN 0.609 nan 8.150 nan 0.000 0.440 113 Y N -0.917 119.412 120.300 0.049 0.000 2.457 113 Y HA 0.548 5.093 4.550 -0.009 0.000 0.343 113 Y C -1.661 174.314 175.900 0.124 0.000 0.994 113 Y CA -0.901 57.219 58.100 0.034 0.000 1.031 113 Y CB 1.635 40.081 38.460 -0.023 0.000 1.246 113 Y HN 0.831 nan 8.280 nan 0.000 0.449 114 W N 10.079 131.025 121.300 -0.590 0.000 2.600 114 W HA 0.536 5.190 4.660 -0.010 0.000 0.325 114 W C -2.340 173.751 176.519 -0.713 0.000 1.034 114 W CA -2.702 54.366 57.345 -0.461 0.000 1.226 114 W CB 2.088 31.412 29.460 -0.227 0.000 1.379 114 W HN 0.424 nan 8.180 nan 0.000 0.466 115 P HA 0.176 nan 4.420 nan 0.000 0.245 115 P C 0.433 177.243 177.300 -0.817 0.000 1.212 115 P CA 1.143 63.761 63.100 -0.803 0.000 0.774 115 P CB 0.270 31.737 31.700 -0.389 0.000 0.999 116 G N 1.965 109.891 108.800 -1.457 0.000 2.662 116 G HA2 -0.049 3.906 3.960 -0.009 0.000 0.686 116 G HA3 -0.049 3.906 3.960 -0.009 0.000 0.686 116 G C -0.633 173.824 174.900 -0.738 0.000 1.271 116 G CA -0.028 44.504 45.100 -0.947 0.000 0.816 116 G HN 0.284 nan 8.290 nan 0.000 0.608 117 D N -1.117 119.157 120.400 -0.211 0.000 2.636 117 D HA 0.475 5.110 4.640 -0.009 0.000 0.270 117 D C 1.571 177.877 176.300 0.010 0.000 1.430 117 D CA 1.122 55.094 54.000 -0.045 0.000 0.796 117 D CB -0.016 40.877 40.800 0.154 0.000 1.117 117 D HN 2.244 nan 8.370 nan 0.000 0.480 118 G N -0.150 108.648 108.800 -0.004 0.000 2.284 118 G HA2 -0.396 3.559 3.960 -0.009 0.000 0.247 118 G HA3 -0.396 3.559 3.960 -0.009 0.000 0.247 118 G C 1.238 176.162 174.900 0.039 0.000 1.012 118 G CA 0.992 46.101 45.100 0.015 0.000 0.618 118 G HN 0.869 nan 8.290 nan 0.000 0.521 119 K N -0.822 119.619 120.400 0.068 0.000 2.309 119 K HA 0.634 4.949 4.320 -0.009 0.000 0.210 119 K C 1.177 177.830 176.600 0.090 0.000 1.114 119 K CA 1.671 58.000 56.287 0.070 0.000 0.912 119 K CB -0.412 32.129 32.500 0.068 0.000 1.198 119 K HN 0.706 nan 8.250 nan 0.000 0.471 120 T N 3.727 118.369 114.554 0.148 0.000 2.832 120 T HA 0.353 4.698 4.350 -0.009 0.000 0.296 120 T C -2.429 172.390 174.700 0.199 0.000 0.968 120 T CA -1.222 60.991 62.100 0.188 0.000 1.107 120 T CB 1.682 70.705 68.868 0.258 0.000 0.916 120 T HN 0.323 nan 8.240 nan 0.000 0.517 121 P HA 0.321 nan 4.420 nan 0.000 0.274 121 P C -0.585 176.781 177.300 0.109 0.000 1.256 121 P CA -0.631 62.522 63.100 0.088 0.000 0.795 121 P CB 0.499 32.231 31.700 0.053 0.000 1.038 122 A N 1.293 124.119 122.820 0.010 0.000 2.531 122 A HA 0.334 4.649 4.320 -0.009 0.000 0.236 122 A C 0.134 177.713 177.584 -0.007 0.000 1.062 122 A CA 0.202 52.192 52.037 -0.079 0.000 0.760 122 A CB -0.744 18.198 19.000 -0.096 0.000 0.995 122 A HN 0.491 nan 8.150 nan 0.000 0.501 123 L N 2.399 123.589 121.223 -0.056 0.000 2.370 123 L HA 0.471 4.806 4.340 -0.009 0.000 0.266 123 L C -0.606 176.227 176.870 -0.061 0.000 1.002 123 L CA -0.832 53.991 54.840 -0.029 0.000 0.818 123 L CB 1.768 43.838 42.059 0.019 0.000 1.325 123 L HN 0.489 nan 8.230 nan 0.000 0.418 124 I N 3.802 124.352 120.570 -0.034 0.000 2.331 124 I HA 0.330 4.495 4.170 -0.009 0.000 0.292 124 I C -0.395 175.682 176.117 -0.067 0.000 0.998 124 I CA -0.426 60.869 61.300 -0.008 0.000 1.267 124 I CB 1.631 39.660 38.000 0.048 0.000 1.386 124 I HN 0.271 nan 8.210 nan 0.000 0.476 125 L N 7.065 128.262 121.223 -0.043 0.000 2.307 125 L HA 0.526 4.861 4.340 -0.009 0.000 0.284 125 L C 0.065 176.910 176.870 -0.040 0.000 1.023 125 L CA -0.570 54.212 54.840 -0.096 0.000 0.810 125 L CB 1.497 43.525 42.059 -0.050 0.000 1.231 125 L HN 0.634 nan 8.230 nan 0.000 0.423 126 K N 0.284 120.637 120.400 -0.079 0.000 2.477 126 K HA 0.756 5.071 4.320 -0.009 0.000 0.255 126 K C -0.601 175.983 176.600 -0.028 0.000 0.952 126 K CA -0.698 55.572 56.287 -0.029 0.000 0.826 126 K CB 2.268 34.759 32.500 -0.014 0.000 1.331 126 K HN 0.511 nan 8.250 nan 0.000 0.437 127 T N -0.792 113.768 114.554 0.010 0.000 2.943 127 T HA 0.386 4.731 4.350 -0.009 0.000 0.284 127 T C -0.361 174.360 174.700 0.035 0.000 1.015 127 T CA -0.765 61.350 62.100 0.025 0.000 1.042 127 T CB 1.415 70.312 68.868 0.048 0.000 1.055 127 T HN 0.630 nan 8.240 nan 0.000 0.500 128 Q N 0.600 120.426 119.800 0.044 0.000 2.377 128 Q HA 0.428 4.763 4.340 -0.009 0.000 0.271 128 Q C 0.512 176.576 176.000 0.106 0.000 1.077 128 Q CA -0.944 54.900 55.803 0.069 0.000 0.820 128 Q CB 2.523 31.290 28.738 0.048 0.000 1.347 128 Q HN 0.586 nan 8.270 nan 0.000 0.444 129 L N 2.270 123.600 121.223 0.178 0.000 2.127 129 L HA -0.201 4.134 4.340 -0.009 0.000 0.211 129 L C 1.557 178.495 176.870 0.112 0.000 1.089 129 L CA 2.263 57.197 54.840 0.157 0.000 0.757 129 L CB -0.207 41.989 42.059 0.228 0.000 0.899 129 L HN 0.812 nan 8.230 nan 0.000 0.434 130 D N -1.215 119.273 120.400 0.147 0.000 2.378 130 D HA 0.051 4.686 4.640 -0.009 0.000 0.227 130 D C 1.583 177.925 176.300 0.069 0.000 1.012 130 D CA 0.811 54.872 54.000 0.102 0.000 0.905 130 D CB -0.359 40.515 40.800 0.124 0.000 0.895 130 D HN 0.430 nan 8.370 nan 0.000 0.532 131 G N -0.474 108.365 108.800 0.065 0.000 2.176 131 G HA2 -0.257 3.698 3.960 -0.009 0.000 0.232 131 G HA3 -0.257 3.698 3.960 -0.009 0.000 0.232 131 G C 0.082 175.016 174.900 0.056 0.000 0.986 131 G CA -0.146 44.989 45.100 0.059 0.000 0.643 131 G HN 0.423 nan 8.290 nan 0.000 0.522 132 N N 0.020 118.747 118.700 0.044 0.000 2.513 132 N HA 0.493 5.227 4.740 -0.009 0.000 0.274 132 N C -0.174 175.341 175.510 0.009 0.000 1.189 132 N CA 0.156 53.221 53.050 0.025 0.000 0.975 132 N CB 1.977 40.474 38.487 0.016 0.000 1.157 132 N HN 0.110 nan 8.380 nan 0.000 0.465 133 V N 0.806 120.713 119.914 -0.012 0.000 2.495 133 V HA 0.706 4.821 4.120 -0.009 0.000 0.298 133 V C -0.143 175.889 176.094 -0.103 0.000 1.031 133 V CA -0.760 61.515 62.300 -0.041 0.000 0.871 133 V CB 1.353 33.149 31.823 -0.044 0.000 0.988 133 V HN 0.800 nan 8.190 nan 0.000 0.432 134 A N 3.498 126.170 122.820 -0.247 0.000 2.435 134 A HA 0.967 5.282 4.320 -0.009 0.000 0.304 134 A C -0.383 176.759 177.584 -0.736 0.000 1.064 134 A CA -0.440 51.325 52.037 -0.452 0.000 0.727 134 A CB 1.831 20.671 19.000 -0.267 0.000 1.284 134 A HN 1.345 nan 8.150 nan 0.000 0.415 135 A N 1.887 124.001 122.820 -1.176 0.000 2.271 135 A HA 0.694 5.009 4.320 -0.009 0.000 0.317 135 A C -0.647 176.589 177.584 -0.580 0.000 1.245 135 A CA -0.335 51.107 52.037 -0.992 0.000 0.857 135 A CB 0.124 18.230 19.000 -1.491 0.000 1.175 135 A HN 0.792 nan 8.150 nan 0.000 0.512 136 L N 2.476 123.481 121.223 -0.363 0.000 2.329 136 L HA 0.376 4.711 4.340 -0.009 0.000 0.279 136 L C 0.476 177.196 176.870 -0.250 0.000 1.014 136 L CA -1.073 53.585 54.840 -0.303 0.000 0.814 136 L CB 1.362 43.256 42.059 -0.275 0.000 1.257 136 L HN 0.767 nan 8.230 nan 0.000 0.424 137 N N 1.718 120.255 118.700 -0.270 0.000 2.411 137 N HA -0.011 4.724 4.740 -0.009 0.000 0.265 137 N C 0.685 176.100 175.510 -0.157 0.000 1.266 137 N CA 0.446 53.384 53.050 -0.186 0.000 0.889 137 N CB 1.732 40.107 38.487 -0.187 0.000 1.069 137 N HN 0.823 nan 8.380 nan 0.000 0.476 138 A N 3.908 126.754 122.820 0.044 0.000 2.015 138 A HA -0.133 4.182 4.320 -0.009 0.000 0.219 138 A C 1.906 179.782 177.584 0.487 0.000 1.163 138 A CA 1.323 53.534 52.037 0.291 0.000 0.646 138 A CB -0.278 18.897 19.000 0.292 0.000 0.806 138 A HN 0.887 nan 8.150 nan 0.000 0.448 139 E N -0.522 119.827 120.200 0.249 0.000 2.122 139 E HA -0.112 4.233 4.350 -0.009 0.000 0.190 139 E C 1.843 178.548 176.600 0.176 0.000 0.977 139 E CA 1.529 58.090 56.400 0.268 0.000 0.820 139 E CB 0.075 29.861 29.700 0.145 0.000 0.770 139 E HN 0.666 nan 8.360 nan 0.000 0.462 140 T N -4.444 110.001 114.554 -0.182 0.000 2.971 140 T HA 0.330 4.675 4.350 -0.009 0.000 0.252 140 T C 1.468 175.582 174.700 -0.977 0.000 1.022 140 T CA 0.669 62.553 62.100 -0.361 0.000 0.980 140 T CB 0.896 69.641 68.868 -0.204 0.000 1.044 140 T HN 0.295 nan 8.240 nan 0.000 0.501 141 G N 1.710 109.529 108.800 -1.635 0.000 2.234 141 G HA2 -0.256 3.699 3.960 -0.009 0.000 0.260 141 G HA3 -0.256 3.699 3.960 -0.009 0.000 0.260 141 G C -0.153 174.281 174.900 -0.776 0.000 0.987 141 G CA 0.184 44.153 45.100 -1.886 0.000 0.625 141 G HN 0.717 nan 8.290 nan 0.000 0.532 142 E N 1.180 121.090 120.200 -0.483 0.000 2.398 142 E HA 0.411 4.756 4.350 -0.009 0.000 0.263 142 E C 0.213 176.656 176.600 -0.262 0.000 1.046 142 E CA 0.357 56.587 56.400 -0.283 0.000 0.908 142 E CB 0.435 30.019 29.700 -0.194 0.000 0.963 142 E HN 0.126 nan 8.360 nan 0.000 0.431 143 T N 2.169 116.604 114.554 -0.198 0.000 2.799 143 T HA 0.048 4.393 4.350 -0.009 0.000 0.296 143 T C 1.093 175.697 174.700 -0.160 0.000 0.947 143 T CA -0.418 61.566 62.100 -0.193 0.000 1.141 143 T CB 0.845 69.627 68.868 -0.144 0.000 0.891 143 T HN 0.250 nan 8.240 nan 0.000 0.533 144 V N 3.533 123.324 119.914 -0.206 0.000 2.426 144 V HA 0.202 4.317 4.120 -0.009 0.000 0.242 144 V C 0.554 176.651 176.094 0.006 0.000 1.036 144 V CA 0.786 63.016 62.300 -0.116 0.000 1.044 144 V CB -0.074 31.663 31.823 -0.142 0.000 0.688 144 V HN 0.912 nan 8.190 nan 0.000 0.462 145 W N -0.522 120.715 121.300 -0.106 0.000 3.137 145 W HA 0.735 5.391 4.660 -0.006 0.000 0.324 145 W C -1.222 175.223 176.519 -0.123 0.000 1.253 145 W CA -1.087 56.191 57.345 -0.112 0.000 1.183 145 W CB 1.790 31.175 29.460 -0.126 0.000 1.424 145 W HN -0.109 nan 8.180 nan 0.000 0.566 146 K N 1.855 122.437 120.400 0.304 0.000 2.550 146 K HA 0.525 4.840 4.320 -0.009 0.000 0.252 146 K C -1.619 175.076 176.600 0.158 0.000 0.943 146 K CA -0.506 55.881 56.287 0.167 0.000 0.806 146 K CB 2.572 35.081 32.500 0.014 0.000 1.289 146 K HN 0.584 nan 8.250 nan 0.000 0.435 147 V N -0.479 119.501 119.914 0.109 0.000 3.040 147 V HA 0.568 4.683 4.120 -0.009 0.000 0.312 147 V C -0.841 175.251 176.094 -0.003 0.000 1.115 147 V CA -0.969 61.331 62.300 0.001 0.000 0.998 147 V CB 1.848 33.591 31.823 -0.134 0.000 1.042 147 V HN 0.825 nan 8.190 nan 0.000 0.433 148 E N 1.866 122.077 120.200 0.019 0.000 2.152 148 E HA 0.245 4.590 4.350 -0.009 0.000 0.285 148 E C 0.081 176.737 176.600 0.093 0.000 1.043 148 E CA 0.066 56.495 56.400 0.048 0.000 0.839 148 E CB 1.191 30.919 29.700 0.048 0.000 1.069 148 E HN 0.812 nan 8.360 nan 0.000 0.399 149 N N 1.485 120.257 118.700 0.119 0.000 2.368 149 N HA -0.016 4.719 4.740 -0.009 0.000 0.178 149 N C -0.471 175.177 175.510 0.230 0.000 1.021 149 N CA 0.449 53.624 53.050 0.208 0.000 0.875 149 N CB 0.674 39.280 38.487 0.198 0.000 1.020 149 N HN 0.158 nan 8.380 nan 0.000 0.433 150 S N -0.492 115.304 115.700 0.160 0.000 2.542 150 S HA 0.262 4.727 4.470 -0.009 0.000 0.293 150 S C -1.786 172.878 174.600 0.108 0.000 1.089 150 S CA -0.802 57.494 58.200 0.160 0.000 0.961 150 S CB 1.960 65.216 63.200 0.094 0.000 1.062 150 S HN 0.165 nan 8.310 nan 0.000 0.483 151 D N 1.888 122.348 120.400 0.101 0.000 2.414 151 D HA 0.290 4.925 4.640 -0.009 0.000 0.232 151 D C 1.248 177.567 176.300 0.031 0.000 1.070 151 D CA -0.847 53.189 54.000 0.059 0.000 0.839 151 D CB 0.656 41.489 40.800 0.055 0.000 1.079 151 D HN 0.551 nan 8.370 nan 0.000 0.521 152 I N 1.154 121.733 120.570 0.014 0.000 2.567 152 I HA -0.141 4.024 4.170 -0.009 0.000 0.257 152 I C 1.374 177.471 176.117 -0.032 0.000 1.184 152 I CA 0.650 61.941 61.300 -0.016 0.000 1.451 152 I CB -0.053 37.935 38.000 -0.019 0.000 1.089 152 I HN 0.100 nan 8.210 nan 0.000 0.441 153 K N 1.507 121.895 120.400 -0.019 0.000 2.283 153 K HA -0.014 4.301 4.320 -0.009 0.000 0.202 153 K C 1.735 178.309 176.600 -0.044 0.000 1.048 153 K CA 1.580 57.848 56.287 -0.033 0.000 0.948 153 K CB -0.021 32.466 32.500 -0.022 0.000 0.742 153 K HN 0.567 nan 8.250 nan 0.000 0.458 154 V N -3.318 116.580 119.914 -0.026 0.000 3.376 154 V HA 0.420 4.535 4.120 -0.009 0.000 0.313 154 V C 0.766 176.838 176.094 -0.037 0.000 1.393 154 V CA 0.262 62.547 62.300 -0.024 0.000 1.125 154 V CB -0.079 31.759 31.823 0.024 0.000 1.037 154 V HN 0.355 nan 8.190 nan 0.000 0.440 155 G N 0.022 108.778 108.800 -0.075 0.000 2.157 155 G HA2 -0.236 3.719 3.960 -0.009 0.000 0.239 155 G HA3 -0.236 3.719 3.960 -0.009 0.000 0.239 155 G C 0.221 175.073 174.900 -0.080 0.000 0.982 155 G CA 0.278 45.303 45.100 -0.126 0.000 0.650 155 G HN 1.061 nan 8.290 nan 0.000 0.527 156 S N 0.814 116.501 115.700 -0.021 0.000 2.429 156 S HA 0.770 5.235 4.470 -0.009 0.000 0.302 156 S C 0.451 175.051 174.600 0.000 0.000 1.115 156 S CA 0.833 59.041 58.200 0.012 0.000 1.095 156 S CB 1.002 64.251 63.200 0.081 0.000 0.987 156 S HN 1.268 nan 8.310 nan 0.000 0.474 157 T N 2.565 117.109 114.554 -0.016 0.000 2.888 157 T HA 0.722 5.067 4.350 -0.009 0.000 0.288 157 T C -0.789 173.911 174.700 0.000 0.000 1.063 157 T CA -0.931 61.162 62.100 -0.011 0.000 1.010 157 T CB 0.841 69.686 68.868 -0.037 0.000 1.214 157 T HN 0.475 nan 8.240 nan 0.000 0.533 158 L N 1.278 122.513 121.223 0.021 0.000 2.362 158 L HA 0.580 4.915 4.340 -0.009 0.000 0.275 158 L C 0.930 177.829 176.870 0.048 0.000 0.998 158 L CA -0.749 54.111 54.840 0.033 0.000 0.820 158 L CB 2.540 44.625 42.059 0.044 0.000 1.270 158 L HN 1.160 nan 8.230 nan 0.000 0.415 159 T N -1.048 113.539 114.554 0.055 0.000 2.969 159 T HA 0.253 4.598 4.350 -0.009 0.000 0.258 159 T C 0.648 175.400 174.700 0.087 0.000 0.962 159 T CA -0.093 62.053 62.100 0.076 0.000 0.903 159 T CB 0.441 69.344 68.868 0.058 0.000 1.177 159 T HN 0.295 nan 8.240 nan 0.000 0.511 160 I N 2.819 123.439 120.570 0.082 0.000 2.754 160 I HA 0.464 4.629 4.170 -0.009 0.000 0.285 160 I C 0.662 176.815 176.117 0.060 0.000 1.166 160 I CA -0.651 60.672 61.300 0.039 0.000 1.417 160 I CB 0.685 38.715 38.000 0.049 0.000 1.382 160 I HN 0.393 nan 8.210 nan 0.000 0.588 161 A N 8.389 131.245 122.820 0.061 0.000 2.440 161 A HA 0.454 4.769 4.320 -0.009 0.000 0.251 161 A C -2.324 175.402 177.584 0.236 0.000 1.089 161 A CA -1.125 51.008 52.037 0.161 0.000 0.779 161 A CB -0.365 18.807 19.000 0.287 0.000 1.022 161 A HN 0.531 nan 8.150 nan 0.000 0.492 162 P HA 0.216 nan 4.420 nan 0.000 0.271 162 P C -1.102 176.388 177.300 0.316 0.000 1.233 162 P CA 0.351 63.573 63.100 0.203 0.000 0.789 162 P CB 0.209 31.984 31.700 0.125 0.000 0.951 163 Y N 0.137 120.460 120.300 0.039 0.000 2.361 163 Y HA 0.398 4.942 4.550 -0.010 0.000 0.328 163 Y C -1.140 174.756 175.900 -0.006 0.000 1.044 163 Y CA -0.860 57.259 58.100 0.032 0.000 1.085 163 Y CB 1.419 39.808 38.460 -0.118 0.000 1.194 163 Y HN 0.001 nan 8.280 nan 0.000 0.438 164 V N 6.739 126.576 119.914 -0.128 0.000 2.407 164 V HA 0.566 4.681 4.120 -0.009 0.000 0.278 164 V C -0.710 175.319 176.094 -0.108 0.000 1.037 164 V CA -0.645 61.617 62.300 -0.063 0.000 0.900 164 V CB 1.246 33.107 31.823 0.063 0.000 0.983 164 V HN 0.541 nan 8.190 nan 0.000 0.459 165 V N 5.689 125.525 119.914 -0.131 0.000 2.577 165 V HA 0.521 4.636 4.120 -0.009 0.000 0.303 165 V C 0.407 176.424 176.094 -0.128 0.000 1.042 165 V CA -0.879 61.253 62.300 -0.280 0.000 0.872 165 V CB 1.369 32.818 31.823 -0.622 0.000 0.998 165 V HN 0.975 nan 8.190 nan 0.000 0.423 166 K N 2.215 122.593 120.400 -0.037 0.000 1.867 166 K HA -0.242 4.072 4.320 -0.009 0.000 0.140 166 K C -0.182 176.519 176.600 0.167 0.000 1.408 166 K CA 1.811 58.143 56.287 0.074 0.000 0.461 166 K CB -0.515 32.007 32.500 0.036 0.000 0.594 166 K HN 0.779 nan 8.250 nan 0.000 0.888 167 D N 2.396 122.862 120.400 0.109 0.000 2.738 167 D HA 0.219 4.854 4.640 -0.009 0.000 0.246 167 D C -0.657 175.551 176.300 -0.154 0.000 1.270 167 D CA 0.403 54.419 54.000 0.027 0.000 0.833 167 D CB 0.215 41.063 40.800 0.081 0.000 1.040 167 D HN 0.145 nan 8.370 nan 0.000 0.487 168 K N -0.216 120.117 120.400 -0.111 0.000 2.385 168 K HA 0.618 4.933 4.320 -0.009 0.000 0.248 168 K C -1.120 175.412 176.600 -0.112 0.000 0.955 168 K CA -0.980 55.227 56.287 -0.133 0.000 0.816 168 K CB 3.437 35.865 32.500 -0.120 0.000 1.250 168 K HN -0.175 nan 8.250 nan 0.000 0.434 169 V N 3.971 123.835 119.914 -0.084 0.000 2.540 169 V HA 0.441 4.555 4.120 -0.009 0.000 0.302 169 V C -1.222 174.831 176.094 -0.069 0.000 1.035 169 V CA -0.865 61.421 62.300 -0.024 0.000 0.873 169 V CB 1.259 33.126 31.823 0.073 0.000 0.992 169 V HN 0.551 nan 8.190 nan 0.000 0.428 170 I N 7.598 128.095 120.570 -0.122 0.000 2.336 170 I HA 0.496 4.661 4.170 -0.009 0.000 0.292 170 I C -0.292 175.757 176.117 -0.113 0.000 0.991 170 I CA -0.514 60.634 61.300 -0.253 0.000 1.227 170 I CB 1.321 39.063 38.000 -0.430 0.000 1.366 170 I HN 0.362 nan 8.210 nan 0.000 0.466 171 I N 5.146 125.671 120.570 -0.074 0.000 2.466 171 I HA 0.457 4.622 4.170 -0.009 0.000 0.289 171 I C 0.766 176.877 176.117 -0.011 0.000 1.026 171 I CA -0.208 61.117 61.300 0.042 0.000 1.078 171 I CB 1.322 39.414 38.000 0.153 0.000 1.249 171 I HN 0.636 nan 8.210 nan 0.000 0.429 172 G N 4.556 113.375 108.800 0.033 0.000 2.783 172 G HA2 0.666 4.621 3.960 -0.009 0.000 0.182 172 G HA3 0.666 4.621 3.960 -0.009 0.000 0.182 172 G C -0.470 174.355 174.900 -0.124 0.000 1.516 172 G CA -0.090 44.984 45.100 -0.044 0.000 1.079 172 G HN 0.688 nan 8.290 nan 0.000 0.573 173 S N -2.628 113.023 115.700 -0.081 0.000 2.552 173 S HA 0.711 5.176 4.470 -0.009 0.000 0.272 173 S C -1.076 173.549 174.600 0.041 0.000 1.150 173 S CA -0.634 57.485 58.200 -0.136 0.000 0.849 173 S CB 1.733 64.707 63.200 -0.377 0.000 1.113 173 S HN 0.747 nan 8.310 nan 0.000 0.458 174 S N -0.451 115.253 115.700 0.007 0.000 2.564 174 S HA 0.913 5.378 4.470 -0.009 0.000 0.274 174 S C 0.361 174.953 174.600 -0.012 0.000 1.124 174 S CA -0.113 58.085 58.200 -0.005 0.000 0.869 174 S CB 1.620 64.768 63.200 -0.086 0.000 1.105 174 S HN 2.278 nan 8.310 nan 0.000 0.472 175 G N 0.225 109.013 108.800 -0.020 0.000 2.161 175 G HA2 0.045 4.000 3.960 -0.009 0.000 0.140 175 G HA3 0.045 4.000 3.960 -0.009 0.000 0.140 175 G C 0.655 175.601 174.900 0.076 0.000 1.040 175 G CA 0.274 45.371 45.100 -0.006 0.000 0.735 175 G HN 0.968 nan 8.290 nan 0.000 0.496 176 A N 0.134 123.040 122.820 0.143 0.000 2.019 176 A HA 0.197 4.512 4.320 -0.009 0.000 0.219 176 A C 1.887 179.625 177.584 0.257 0.000 1.164 176 A CA 2.177 54.355 52.037 0.234 0.000 0.644 176 A CB -0.177 19.002 19.000 0.298 0.000 0.805 176 A HN 0.398 nan 8.150 nan 0.000 0.449 177 E N -0.819 119.504 120.200 0.205 0.000 2.418 177 E HA 0.012 4.357 4.350 -0.009 0.000 0.197 177 E C 0.650 177.336 176.600 0.143 0.000 1.026 177 E CA 0.556 57.071 56.400 0.192 0.000 0.862 177 E CB -0.097 29.708 29.700 0.175 0.000 0.799 177 E HN 0.579 nan 8.360 nan 0.000 0.518 178 L N -1.582 119.685 121.223 0.074 0.000 3.014 178 L HA 0.377 4.712 4.340 -0.009 0.000 0.263 178 L C 1.116 178.129 176.870 0.238 0.000 1.207 178 L CA 0.223 55.081 54.840 0.031 0.000 1.017 178 L CB 0.695 42.613 42.059 -0.235 0.000 1.360 178 L HN 0.103 nan 8.230 nan 0.000 0.560 179 G N -0.221 108.789 108.800 0.351 0.000 2.143 179 G HA2 -0.247 3.708 3.960 -0.009 0.000 0.248 179 G HA3 -0.247 3.708 3.960 -0.009 0.000 0.248 179 G C 0.233 175.237 174.900 0.173 0.000 0.991 179 G CA 0.110 45.410 45.100 0.334 0.000 0.689 179 G HN 0.122 nan 8.290 nan 0.000 0.522 180 V N 1.217 121.235 119.914 0.172 0.000 2.521 180 V HA 0.248 4.363 4.120 -0.009 0.000 0.286 180 V C 1.350 177.561 176.094 0.196 0.000 1.034 180 V CA -0.049 62.349 62.300 0.164 0.000 1.045 180 V CB 1.196 33.108 31.823 0.147 0.000 0.974 180 V HN 0.525 nan 8.190 nan 0.000 0.480 181 R N 4.161 124.784 120.500 0.205 0.000 2.370 181 R HA 0.340 4.674 4.340 -0.009 0.000 0.309 181 R C 0.562 177.097 176.300 0.391 0.000 1.059 181 R CA -0.094 56.165 56.100 0.264 0.000 0.981 181 R CB 0.425 30.857 30.300 0.220 0.000 0.972 181 R HN 0.899 nan 8.270 nan 0.000 0.437 182 G N 3.636 112.644 108.800 0.346 0.000 2.491 182 G HA2 0.224 4.179 3.960 -0.009 0.000 0.242 182 G HA3 0.224 4.179 3.960 -0.009 0.000 0.242 182 G C -1.180 173.931 174.900 0.352 0.000 1.266 182 G CA -0.260 45.014 45.100 0.291 0.000 0.844 182 G HN 0.717 nan 8.290 nan 0.000 0.571 183 Y N -0.406 119.912 120.300 0.029 0.000 2.552 183 Y HA 0.664 5.209 4.550 -0.007 0.000 0.337 183 Y C -0.828 174.994 175.900 -0.130 0.000 1.094 183 Y CA -1.961 56.031 58.100 -0.179 0.000 1.028 183 Y CB 1.063 39.179 38.460 -0.574 0.000 1.321 183 Y HN 0.689 nan 8.280 nan 0.000 0.456 184 L N 0.572 121.749 121.223 -0.077 0.000 2.333 184 L HA 1.073 5.407 4.340 -0.009 0.000 0.269 184 L C -1.109 175.644 176.870 -0.196 0.000 1.010 184 L CA -0.763 53.986 54.840 -0.152 0.000 0.818 184 L CB 2.647 44.587 42.059 -0.198 0.000 1.306 184 L HN 0.780 nan 8.230 nan 0.000 0.430 185 T N 1.351 115.674 114.554 -0.385 0.000 2.886 185 T HA 0.739 5.084 4.350 -0.009 0.000 0.292 185 T C -0.478 173.632 174.700 -0.983 0.000 1.012 185 T CA -0.442 61.264 62.100 -0.657 0.000 0.982 185 T CB 1.757 70.310 68.868 -0.525 0.000 1.018 185 T HN 0.894 nan 8.240 nan 0.000 0.451 186 A N 2.841 124.794 122.820 -1.444 0.000 2.276 186 A HA 0.779 5.093 4.320 -0.009 0.000 0.316 186 A C -1.324 175.722 177.584 -0.897 0.000 1.229 186 A CA -0.588 50.731 52.037 -1.196 0.000 0.851 186 A CB 0.267 18.312 19.000 -1.591 0.000 1.165 186 A HN 0.812 nan 8.150 nan 0.000 0.513 187 Y N 0.724 120.781 120.300 -0.404 0.000 2.446 187 Y HA 0.305 4.850 4.550 -0.008 0.000 0.338 187 Y C 0.475 176.181 175.900 -0.323 0.000 1.055 187 Y CA -0.803 57.086 58.100 -0.351 0.000 1.101 187 Y CB 1.320 39.577 38.460 -0.339 0.000 1.221 187 Y HN 0.699 nan 8.280 nan 0.000 0.460 188 D N 1.919 122.202 120.400 -0.194 0.000 2.412 188 D HA -0.070 4.565 4.640 -0.009 0.000 0.257 188 D C 0.823 176.955 176.300 -0.279 0.000 1.217 188 D CA 0.598 54.457 54.000 -0.235 0.000 0.897 188 D CB 1.529 42.186 40.800 -0.238 0.000 1.132 188 D HN 0.530 nan 8.370 nan 0.000 0.493 189 V N 4.790 124.539 119.914 -0.276 0.000 2.913 189 V HA -0.181 3.934 4.120 -0.009 0.000 0.260 189 V C 1.978 177.956 176.094 -0.194 0.000 1.098 189 V CA 1.644 63.798 62.300 -0.242 0.000 1.121 189 V CB -0.170 31.277 31.823 -0.625 0.000 0.714 189 V HN 0.498 nan 8.190 nan 0.000 0.487 190 K N -0.359 119.850 120.400 -0.318 0.000 2.262 190 K HA 0.019 4.334 4.320 -0.009 0.000 0.200 190 K C 1.737 178.279 176.600 -0.098 0.000 1.049 190 K CA 1.488 57.658 56.287 -0.194 0.000 0.979 190 K CB 0.110 32.479 32.500 -0.219 0.000 0.773 190 K HN 0.678 nan 8.250 nan 0.000 0.474 191 T N -5.066 109.246 114.554 -0.405 0.000 2.969 191 T HA 0.233 4.577 4.350 -0.009 0.000 0.258 191 T C 1.357 175.391 174.700 -1.110 0.000 0.962 191 T CA 0.388 62.168 62.100 -0.533 0.000 0.903 191 T CB 1.019 69.698 68.868 -0.314 0.000 1.177 191 T HN 0.218 nan 8.240 nan 0.000 0.511 192 G N 1.692 109.469 108.800 -1.705 0.000 2.176 192 G HA2 -0.269 3.686 3.960 -0.009 0.000 0.253 192 G HA3 -0.269 3.686 3.960 -0.009 0.000 0.253 192 G C -0.147 174.347 174.900 -0.677 0.000 0.979 192 G CA 0.268 44.318 45.100 -1.750 0.000 0.641 192 G HN 0.902 nan 8.290 nan 0.000 0.530 193 E N 0.733 120.677 120.200 -0.426 0.000 2.415 193 E HA 0.293 4.638 4.350 -0.009 0.000 0.263 193 E C 0.602 177.135 176.600 -0.112 0.000 0.995 193 E CA -0.269 56.006 56.400 -0.209 0.000 0.915 193 E CB 0.239 29.827 29.700 -0.188 0.000 0.951 193 E HN 0.446 nan 8.360 nan 0.000 0.449 194 Q N 3.540 123.293 119.800 -0.079 0.000 2.281 194 Q HA 0.055 4.390 4.340 -0.009 0.000 0.267 194 Q C 0.116 175.983 176.000 -0.223 0.000 1.053 194 Q CA -0.379 55.286 55.803 -0.230 0.000 0.905 194 Q CB 0.990 29.614 28.738 -0.189 0.000 1.195 194 Q HN 0.573 nan 8.270 nan 0.000 0.398 195 V N 5.726 125.461 119.914 -0.297 0.000 2.575 195 V HA 0.153 4.268 4.120 -0.009 0.000 0.242 195 V C 0.347 176.421 176.094 -0.032 0.000 1.045 195 V CA 0.678 62.883 62.300 -0.158 0.000 1.065 195 V CB -0.186 31.548 31.823 -0.148 0.000 0.717 195 V HN 0.854 nan 8.190 nan 0.000 0.467 196 W N -0.152 121.024 121.300 -0.208 0.000 3.213 196 W HA 0.743 5.398 4.660 -0.008 0.000 0.318 196 W C -1.126 175.262 176.519 -0.219 0.000 1.248 196 W CA -1.002 56.236 57.345 -0.178 0.000 1.187 196 W CB 1.769 31.141 29.460 -0.146 0.000 1.403 196 W HN -0.069 nan 8.180 nan 0.000 0.556 197 R N 1.886 122.504 120.500 0.196 0.000 2.515 197 R HA 0.641 4.976 4.340 -0.009 0.000 0.291 197 R C -1.682 174.669 176.300 0.085 0.000 1.046 197 R CA -0.301 55.816 56.100 0.027 0.000 0.914 197 R CB 1.842 32.054 30.300 -0.146 0.000 1.191 197 R HN 0.695 nan 8.270 nan 0.000 0.435 198 A N 4.295 127.159 122.820 0.072 0.000 2.330 198 A HA 0.552 4.867 4.320 -0.009 0.000 0.313 198 A C -1.587 175.951 177.584 -0.077 0.000 1.124 198 A CA -0.523 51.525 52.037 0.017 0.000 0.774 198 A CB 0.633 19.637 19.000 0.005 0.000 1.198 198 A HN 0.666 nan 8.150 nan 0.000 0.465 199 Y N 0.916 121.261 120.300 0.075 0.000 2.354 199 Y HA 0.461 5.006 4.550 -0.008 0.000 0.322 199 Y C 1.396 177.367 175.900 0.119 0.000 1.253 199 Y CA 0.468 58.646 58.100 0.129 0.000 1.272 199 Y CB 1.756 40.276 38.460 0.099 0.000 1.255 199 Y HN 0.723 nan 8.280 nan 0.000 0.500 200 A N 0.301 123.336 122.820 0.358 0.000 2.147 200 A HA 0.157 4.472 4.320 -0.009 0.000 0.211 200 A C 0.739 178.579 177.584 0.427 0.000 1.160 200 A CA 1.079 53.339 52.037 0.371 0.000 0.781 200 A CB -0.416 18.814 19.000 0.383 0.000 0.842 200 A HN 0.701 nan 8.150 nan 0.000 0.475 201 T N -4.938 109.818 114.554 0.337 0.000 2.865 201 T HA 0.663 5.008 4.350 -0.009 0.000 0.294 201 T C 0.127 174.820 174.700 -0.013 0.000 1.119 201 T CA 0.098 62.335 62.100 0.229 0.000 1.007 201 T CB 1.473 70.434 68.868 0.155 0.000 1.225 201 T HN 1.968 nan 8.240 nan 0.000 0.515 202 G N 1.081 109.655 108.800 -0.377 0.000 2.466 202 G HA2 0.167 4.122 3.960 -0.009 0.000 0.316 202 G HA3 0.167 4.122 3.960 -0.009 0.000 0.316 202 G C -3.181 171.322 174.900 -0.661 0.000 1.270 202 G CA -0.622 43.843 45.100 -1.059 0.000 0.982 202 G HN 0.855 nan 8.290 nan 0.000 0.506 203 P HA 0.240 nan 4.420 nan 0.000 0.267 203 P C 0.343 177.539 177.300 -0.173 0.000 1.200 203 P CA 0.030 62.933 63.100 -0.328 0.000 0.772 203 P CB 0.395 31.936 31.700 -0.264 0.000 0.855 204 D N 1.452 121.792 120.400 -0.102 0.000 2.158 204 D HA -0.196 4.439 4.640 -0.009 0.000 0.197 204 D C 1.676 177.925 176.300 -0.084 0.000 0.995 204 D CA 1.555 55.511 54.000 -0.073 0.000 0.846 204 D CB -0.205 40.567 40.800 -0.047 0.000 0.941 204 D HN 0.467 nan 8.370 nan 0.000 0.456 205 K N 0.524 120.878 120.400 -0.077 0.000 2.103 205 K HA -0.158 4.157 4.320 -0.009 0.000 0.207 205 K C 1.198 177.773 176.600 -0.042 0.000 1.048 205 K CA 1.492 57.743 56.287 -0.060 0.000 0.930 205 K CB 0.128 32.597 32.500 -0.051 0.000 0.716 205 K HN -0.060 nan 8.250 nan 0.000 0.444 206 D N 0.348 120.720 120.400 -0.047 0.000 2.224 206 D HA -0.072 4.563 4.640 -0.009 0.000 0.205 206 D C 1.704 178.065 176.300 0.103 0.000 0.965 206 D CA 0.796 54.818 54.000 0.036 0.000 0.852 206 D CB 0.034 40.778 40.800 -0.093 0.000 0.947 206 D HN 0.255 nan 8.370 nan 0.000 0.494 207 L N -0.164 121.061 121.223 0.003 0.000 2.291 207 L HA -0.030 4.305 4.340 -0.009 0.000 0.214 207 L C 0.320 177.099 176.870 -0.151 0.000 1.120 207 L CA -0.121 54.688 54.840 -0.051 0.000 0.799 207 L CB -0.100 41.899 42.059 -0.100 0.000 0.925 207 L HN 0.006 nan 8.230 nan 0.000 0.446 208 L N 0.963 122.106 121.223 -0.133 0.000 3.671 208 L HA -0.203 4.131 4.340 -0.009 0.000 0.609 208 L C -0.343 176.368 176.870 -0.265 0.000 1.251 208 L CA 0.660 55.392 54.840 -0.179 0.000 0.934 208 L CB -0.958 40.999 42.059 -0.171 0.000 1.496 208 L HN 0.038 nan 8.230 nan 0.000 0.854 209 L N 1.627 122.682 121.223 -0.280 0.000 2.334 209 L HA 0.700 5.035 4.340 -0.009 0.000 0.277 209 L C 1.283 178.047 176.870 -0.176 0.000 1.075 209 L CA -0.045 54.585 54.840 -0.349 0.000 0.804 209 L CB 1.172 42.942 42.059 -0.482 0.000 1.174 209 L HN 0.577 nan 8.230 nan 0.000 0.438 210 A N 1.542 124.308 122.820 -0.090 0.000 2.406 210 A HA 0.200 4.515 4.320 -0.009 0.000 0.243 210 A C 1.290 178.889 177.584 0.025 0.000 1.082 210 A CA 0.242 52.266 52.037 -0.023 0.000 0.786 210 A CB 0.399 19.408 19.000 0.016 0.000 1.029 210 A HN 0.926 nan 8.150 nan 0.000 0.495 211 S N 0.203 115.910 115.700 0.012 0.000 2.419 211 S HA -0.157 4.308 4.470 -0.009 0.000 0.235 211 S C 0.617 175.250 174.600 0.055 0.000 1.019 211 S CA 1.414 59.630 58.200 0.026 0.000 0.982 211 S CB -0.349 62.856 63.200 0.009 0.000 0.789 211 S HN 0.823 nan 8.310 nan 0.000 0.490 212 D N 0.006 120.445 120.400 0.065 0.000 2.643 212 D HA 0.168 4.803 4.640 -0.009 0.000 0.244 212 D C -0.135 176.230 176.300 0.108 0.000 1.257 212 D CA -1.068 52.973 54.000 0.068 0.000 0.831 212 D CB -1.134 39.688 40.800 0.036 0.000 1.043 212 D HN 0.348 nan 8.370 nan 0.000 0.488 213 F N 2.484 122.425 119.950 -0.015 0.000 2.612 213 F HA 0.065 4.587 4.527 -0.009 0.000 0.389 213 F C 0.771 176.572 175.800 0.001 0.000 1.055 213 F CA 0.171 58.160 58.000 -0.019 0.000 1.232 213 F CB 0.110 39.079 39.000 -0.051 0.000 1.044 213 F HN -0.039 nan 8.300 nan 0.000 0.560 214 N N 4.527 122.950 118.700 -0.461 0.000 2.725 214 N HA -0.313 4.422 4.740 -0.009 0.000 0.249 214 N C 1.184 176.557 175.510 -0.228 0.000 1.103 214 N CA 1.138 53.921 53.050 -0.445 0.000 0.707 214 N CB -1.542 36.542 38.487 -0.671 0.000 1.043 214 N HN 0.850 nan 8.380 nan 0.000 0.553 215 I N -0.582 119.917 120.570 -0.118 0.000 2.567 215 I HA -0.211 3.953 4.170 -0.009 0.000 0.257 215 I C 1.965 178.026 176.117 -0.094 0.000 1.184 215 I CA 1.540 62.796 61.300 -0.073 0.000 1.451 215 I CB 0.105 38.087 38.000 -0.030 0.000 1.089 215 I HN 0.036 nan 8.210 nan 0.000 0.441 216 K N 1.487 121.810 120.400 -0.128 0.000 2.228 216 K HA 0.031 4.346 4.320 -0.009 0.000 0.202 216 K C 0.274 176.751 176.600 -0.205 0.000 1.051 216 K CA 0.990 57.191 56.287 -0.143 0.000 0.960 216 K CB 0.123 32.538 32.500 -0.142 0.000 0.743 216 K HN 0.334 nan 8.250 nan 0.000 0.458 217 N N 0.919 119.414 118.700 -0.342 0.000 2.723 217 N HA 0.151 4.886 4.740 -0.009 0.000 0.290 217 N C -2.444 172.777 175.510 -0.483 0.000 1.882 217 N CA -1.003 51.701 53.050 -0.577 0.000 0.851 217 N CB 1.570 39.185 38.487 -1.452 0.000 1.234 217 N HN 0.109 nan 8.380 nan 0.000 0.491 218 P HA -0.158 nan 4.420 nan 0.000 0.222 218 P C 1.170 178.478 177.300 0.013 0.000 1.147 218 P CA 1.214 64.279 63.100 -0.058 0.000 0.790 218 P CB -0.088 31.614 31.700 0.005 0.000 0.780 219 H N -2.470 116.571 119.070 -0.048 0.000 2.545 219 H HA -0.065 4.486 4.556 -0.008 0.000 0.282 219 H C 1.151 176.597 175.328 0.197 0.000 1.020 219 H CA 0.572 56.650 56.048 0.049 0.000 1.243 219 H CB -1.141 28.640 29.762 0.032 0.000 1.377 219 H HN 0.114 nan 8.280 nan 0.000 0.581 220 Y N 1.822 121.923 120.300 -0.332 0.000 2.509 220 Y HA 0.221 4.766 4.550 -0.008 0.000 0.293 220 Y C 1.713 177.657 175.900 0.073 0.000 1.133 220 Y CA 0.493 58.519 58.100 -0.123 0.000 1.283 220 Y CB -0.351 38.037 38.460 -0.121 0.000 1.001 220 Y HN 0.534 nan 8.280 nan 0.000 0.555 221 G N -0.235 108.712 108.800 0.245 0.000 2.674 221 G HA2 -0.071 3.884 3.960 -0.009 0.000 0.686 221 G HA3 -0.071 3.884 3.960 -0.009 0.000 0.686 221 G C -0.476 174.675 174.900 0.418 0.000 1.195 221 G CA -0.328 44.956 45.100 0.305 0.000 0.776 221 G HN 0.193 nan 8.290 nan 0.000 0.654 222 Q N 0.036 120.080 119.800 0.406 0.000 2.078 222 Q HA 0.337 4.672 4.340 -0.009 0.000 0.183 222 Q C 0.492 176.784 176.000 0.486 0.000 0.636 222 Q CA -0.588 55.486 55.803 0.452 0.000 0.587 222 Q CB 0.701 29.586 28.738 0.244 0.000 2.225 222 Q HN 0.530 nan 8.270 nan 0.000 0.274 223 K N 0.310 120.884 120.400 0.290 0.000 2.185 223 K HA 0.372 4.687 4.320 -0.009 0.000 0.271 223 K C 0.281 176.991 176.600 0.183 0.000 1.013 223 K CA 0.672 57.085 56.287 0.211 0.000 0.943 223 K CB 0.806 33.383 32.500 0.128 0.000 0.998 223 K HN 0.727 nan 8.250 nan 0.000 0.468 224 G N 1.310 110.197 108.800 0.146 0.000 2.162 224 G HA2 -0.255 3.700 3.960 -0.009 0.000 0.260 224 G HA3 -0.255 3.700 3.960 -0.009 0.000 0.260 224 G C 0.543 175.499 174.900 0.093 0.000 0.976 224 G CA 0.173 45.327 45.100 0.090 0.000 0.655 224 G HN 0.552 nan 8.290 nan 0.000 0.533 225 L N 0.326 121.644 121.223 0.159 0.000 2.509 225 L HA 0.262 4.597 4.340 -0.009 0.000 0.222 225 L C 2.756 179.636 176.870 0.016 0.000 1.123 225 L CA 0.839 55.701 54.840 0.036 0.000 0.856 225 L CB -0.242 41.755 42.059 -0.103 0.000 0.985 225 L HN 0.264 nan 8.230 nan 0.000 0.456 226 G N 0.078 108.952 108.800 0.123 0.000 2.509 226 G HA2 -0.192 3.763 3.960 -0.009 0.000 0.218 226 G HA3 -0.192 3.763 3.960 -0.009 0.000 0.218 226 G C 1.573 176.443 174.900 -0.050 0.000 1.124 226 G CA 1.389 46.565 45.100 0.126 0.000 0.776 226 G HN 0.448 nan 8.290 nan 0.000 0.547 227 T N -3.955 110.539 114.554 -0.099 0.000 2.987 227 T HA 0.225 4.570 4.350 -0.009 0.000 0.248 227 T C 2.345 177.124 174.700 0.130 0.000 0.997 227 T CA 1.113 63.142 62.100 -0.118 0.000 1.013 227 T CB 0.123 68.826 68.868 -0.274 0.000 1.077 227 T HN 0.090 nan 8.240 nan 0.000 0.483 228 G N 2.187 111.038 108.800 0.085 0.000 2.509 228 G HA2 -0.008 3.947 3.960 -0.009 0.000 0.218 228 G HA3 -0.008 3.947 3.960 -0.009 0.000 0.218 228 G C 1.431 176.375 174.900 0.073 0.000 1.124 228 G CA 1.259 46.406 45.100 0.079 0.000 0.776 228 G HN 0.693 nan 8.290 nan 0.000 0.547 229 T N -3.467 111.129 114.554 0.070 0.000 3.251 229 T HA 0.405 4.750 4.350 -0.009 0.000 0.259 229 T C -0.304 174.296 174.700 -0.167 0.000 0.998 229 T CA -0.874 61.177 62.100 -0.081 0.000 0.905 229 T CB -0.255 68.480 68.868 -0.222 0.000 1.067 229 T HN 0.221 nan 8.240 nan 0.000 0.569 230 W N 0.533 121.867 121.300 0.055 0.000 3.031 230 W HA 0.563 5.217 4.660 -0.009 0.000 0.337 230 W C -0.400 176.186 176.519 0.111 0.000 1.187 230 W CA -1.114 56.301 57.345 0.116 0.000 1.166 230 W CB 1.469 31.063 29.460 0.223 0.000 1.437 230 W HN 0.045 nan 8.180 nan 0.000 0.551 231 E N 1.568 121.974 120.200 0.343 0.000 2.115 231 E HA 0.461 4.806 4.350 -0.009 0.000 0.282 231 E C 0.912 177.640 176.600 0.213 0.000 0.987 231 E CA 0.651 57.181 56.400 0.216 0.000 0.797 231 E CB 0.454 30.239 29.700 0.142 0.000 1.086 231 E HN 0.648 nan 8.360 nan 0.000 0.397 232 G N 5.078 113.986 108.800 0.180 0.000 2.596 232 G HA2 -0.335 3.620 3.960 -0.009 0.000 0.295 232 G HA3 -0.335 3.620 3.960 -0.009 0.000 0.295 232 G C 0.288 175.255 174.900 0.112 0.000 1.240 232 G CA 0.329 45.506 45.100 0.128 0.000 0.985 232 G HN 0.701 nan 8.290 nan 0.000 0.555 233 D N 1.488 121.833 120.400 -0.092 0.000 2.358 233 D HA 0.477 5.112 4.640 -0.009 0.000 0.224 233 D C 2.120 178.046 176.300 -0.623 0.000 1.123 233 D CA 1.009 54.720 54.000 -0.482 0.000 0.833 233 D CB -0.181 40.354 40.800 -0.441 0.000 0.946 233 D HN 0.755 nan 8.370 nan 0.000 0.505 234 A N 0.891 123.567 122.820 -0.241 0.000 2.125 234 A HA -0.142 4.173 4.320 -0.009 0.000 0.219 234 A C 1.944 179.258 177.584 -0.450 0.000 1.156 234 A CA 0.588 52.531 52.037 -0.156 0.000 0.671 234 A CB -0.975 18.160 19.000 0.226 0.000 0.794 234 A HN 0.571 nan 8.150 nan 0.000 0.459 235 W N 0.290 121.154 121.300 -0.727 0.000 2.421 235 W HA -0.105 4.549 4.660 -0.009 0.000 0.270 235 W C 1.106 177.237 176.519 -0.647 0.000 1.233 235 W CA 1.029 57.592 57.345 -1.304 0.000 1.226 235 W CB -0.681 28.032 29.460 -1.245 0.000 1.121 235 W HN 0.271 nan 8.180 nan 0.000 0.579 236 K N 1.629 121.430 120.400 -0.998 0.000 2.209 236 K HA -0.107 4.208 4.320 -0.009 0.000 0.204 236 K C 1.656 178.007 176.600 -0.415 0.000 1.048 236 K CA 1.826 57.655 56.287 -0.764 0.000 0.940 236 K CB -0.291 31.649 32.500 -0.934 0.000 0.729 236 K HN 0.413 nan 8.250 nan 0.000 0.451 237 I N -3.818 116.500 120.570 -0.420 0.000 3.654 237 I HA 0.310 4.475 4.170 -0.009 0.000 0.337 237 I C 0.825 176.894 176.117 -0.080 0.000 1.568 237 I CA -0.416 60.688 61.300 -0.328 0.000 1.115 237 I CB 0.737 38.307 38.000 -0.717 0.000 1.300 237 I HN -0.156 nan 8.210 nan 0.000 0.471 238 G N 0.704 109.455 108.800 -0.082 0.000 3.141 238 G HA2 0.495 4.449 3.960 -0.009 0.000 0.218 238 G HA3 0.495 4.449 3.960 -0.009 0.000 0.218 238 G C 0.842 175.935 174.900 0.321 0.000 1.170 238 G CA 0.349 45.482 45.100 0.054 0.000 0.769 238 G HN 0.816 nan 8.290 nan 0.000 0.546 239 G N -0.587 108.376 108.800 0.272 0.000 2.593 239 G HA2 0.331 4.286 3.960 -0.009 0.000 0.237 239 G HA3 0.331 4.286 3.960 -0.009 0.000 0.237 239 G C 0.955 176.051 174.900 0.328 0.000 1.312 239 G CA 0.722 46.009 45.100 0.312 0.000 0.896 239 G HN 1.894 nan 8.290 nan 0.000 0.574 240 G N -2.273 106.727 108.800 0.333 0.000 2.132 240 G HA2 0.180 4.135 3.960 -0.009 0.000 0.234 240 G HA3 0.180 4.135 3.960 -0.009 0.000 0.234 240 G C 0.972 176.054 174.900 0.303 0.000 0.989 240 G CA 1.408 46.708 45.100 0.333 0.000 0.676 240 G HN 2.809 nan 8.290 nan 0.000 0.522 241 T N -0.010 114.723 114.554 0.297 0.000 2.937 241 T HA 0.391 4.735 4.350 -0.009 0.000 0.316 241 T C 0.334 175.204 174.700 0.284 0.000 1.079 241 T CA 0.320 62.580 62.100 0.267 0.000 1.131 241 T CB 1.194 70.231 68.868 0.282 0.000 1.000 241 T HN 0.958 nan 8.240 nan 0.000 0.549 242 N N 3.064 121.871 118.700 0.179 0.000 2.518 242 N HA 0.139 4.874 4.740 -0.009 0.000 0.254 242 N C 0.042 175.571 175.510 0.032 0.000 0.979 242 N CA -1.104 51.981 53.050 0.060 0.000 0.930 242 N CB 1.026 39.550 38.487 0.062 0.000 1.152 242 N HN 1.058 nan 8.380 nan 0.000 0.505 243 W N 1.682 122.947 121.300 -0.058 0.000 2.702 243 W HA 0.433 5.087 4.660 -0.009 0.000 0.369 243 W C -0.166 176.222 176.519 -0.218 0.000 0.987 243 W CA -0.536 56.745 57.345 -0.106 0.000 1.702 243 W CB -0.493 28.943 29.460 -0.040 0.000 1.138 243 W HN 0.387 nan 8.180 nan 0.000 0.552 244 G N 1.493 109.984 108.800 -0.514 0.000 3.226 244 G HA2 0.389 4.344 3.960 -0.009 0.000 0.190 244 G HA3 0.389 4.344 3.960 -0.009 0.000 0.190 244 G C -1.270 173.161 174.900 -0.781 0.000 1.988 244 G CA -0.078 44.613 45.100 -0.682 0.000 0.859 244 G HN 0.127 nan 8.290 nan 0.000 0.631 245 W N -1.998 119.181 121.300 -0.201 0.000 2.975 245 W HA 0.695 5.347 4.660 -0.013 0.000 0.342 245 W C -1.466 174.845 176.519 -0.346 0.000 1.168 245 W CA -0.930 56.321 57.345 -0.156 0.000 1.141 245 W CB 1.291 30.768 29.460 0.028 0.000 1.445 245 W HN 0.300 nan 8.180 nan 0.000 0.560 246 Y N 0.696 121.047 120.300 0.086 0.000 2.598 246 Y HA 0.837 5.381 4.550 -0.009 0.000 0.340 246 Y C 0.366 176.266 175.900 -0.001 0.000 1.038 246 Y CA -1.544 56.508 58.100 -0.080 0.000 1.100 246 Y CB 1.560 39.733 38.460 -0.479 0.000 1.281 246 Y HN 0.470 nan 8.280 nan 0.000 0.488 247 A N 0.868 123.938 122.820 0.417 0.000 2.435 247 A HA 0.826 5.141 4.320 -0.009 0.000 0.296 247 A C -2.367 175.642 177.584 0.709 0.000 1.147 247 A CA -0.762 51.614 52.037 0.564 0.000 0.775 247 A CB 1.783 21.059 19.000 0.460 0.000 1.340 247 A HN 0.708 nan 8.150 nan 0.000 0.427 248 Y N 0.323 120.938 120.300 0.525 0.000 2.479 248 Y HA 0.555 5.100 4.550 -0.009 0.000 0.338 248 Y C -1.908 174.132 175.900 0.234 0.000 1.055 248 Y CA -1.138 57.130 58.100 0.279 0.000 1.023 248 Y CB 2.014 40.486 38.460 0.020 0.000 1.287 248 Y HN 0.652 nan 8.280 nan 0.000 0.447 249 D N 7.396 127.547 120.400 -0.416 0.000 2.462 249 D HA 0.421 5.056 4.640 -0.009 0.000 0.245 249 D C -2.298 173.528 176.300 -0.791 0.000 1.122 249 D CA -2.567 51.205 54.000 -0.379 0.000 0.864 249 D CB 2.460 43.275 40.800 0.025 0.000 1.098 249 D HN 0.315 nan 8.370 nan 0.000 0.541 250 P HA -0.021 nan 4.420 nan 0.000 0.219 250 P C 1.242 178.429 177.300 -0.187 0.000 1.146 250 P CA 0.873 63.713 63.100 -0.433 0.000 0.808 250 P CB 0.369 32.000 31.700 -0.114 0.000 0.779 251 G N -1.065 107.656 108.800 -0.131 0.000 2.511 251 G HA2 -0.148 3.807 3.960 -0.009 0.000 0.217 251 G HA3 -0.148 3.807 3.960 -0.009 0.000 0.217 251 G C 1.348 176.228 174.900 -0.033 0.000 1.133 251 G CA 1.306 46.377 45.100 -0.049 0.000 0.792 251 G HN 0.383 nan 8.290 nan 0.000 0.539 252 T N -3.120 111.405 114.554 -0.048 0.000 3.014 252 T HA 0.100 4.445 4.350 -0.009 0.000 0.250 252 T C 1.271 175.951 174.700 -0.033 0.000 1.060 252 T CA 0.634 62.733 62.100 -0.002 0.000 1.040 252 T CB -0.069 68.850 68.868 0.084 0.000 0.971 252 T HN 0.209 nan 8.240 nan 0.000 0.497 253 N N 0.336 118.982 118.700 -0.090 0.000 2.741 253 N HA -0.128 4.607 4.740 -0.009 0.000 0.251 253 N C -0.879 174.662 175.510 0.052 0.000 1.112 253 N CA 0.458 53.513 53.050 0.008 0.000 0.750 253 N CB -2.051 36.473 38.487 0.061 0.000 1.119 253 N HN 0.663 nan 8.380 nan 0.000 0.561 254 L N 1.053 122.215 121.223 -0.103 0.000 2.309 254 L HA 0.525 4.860 4.340 -0.009 0.000 0.282 254 L C 1.083 177.790 176.870 -0.272 0.000 1.036 254 L CA -1.166 53.527 54.840 -0.246 0.000 0.806 254 L CB 1.075 42.844 42.059 -0.483 0.000 1.220 254 L HN 0.144 nan 8.230 nan 0.000 0.429 255 I N -0.662 119.845 120.570 -0.105 0.000 2.440 255 I HA 0.405 4.570 4.170 -0.009 0.000 0.294 255 I C -1.231 174.825 176.117 -0.102 0.000 0.995 255 I CA -0.463 60.871 61.300 0.057 0.000 1.306 255 I CB 0.757 38.910 38.000 0.254 0.000 1.407 255 I HN 0.336 nan 8.210 nan 0.000 0.501 256 Y N 6.098 126.634 120.300 0.392 0.000 2.364 256 Y HA 0.744 5.288 4.550 -0.009 0.000 0.340 256 Y C -0.293 175.812 175.900 0.341 0.000 0.975 256 Y CA -0.749 57.504 58.100 0.254 0.000 1.089 256 Y CB 1.650 40.213 38.460 0.171 0.000 1.192 256 Y HN 0.693 nan 8.280 nan 0.000 0.454 257 F N -0.837 119.221 119.950 0.181 0.000 2.807 257 F HA 0.848 5.370 4.527 -0.009 0.000 0.316 257 F C -0.872 174.933 175.800 0.008 0.000 1.162 257 F CA -1.680 56.333 58.000 0.021 0.000 0.910 257 F CB 0.886 39.838 39.000 -0.080 0.000 1.314 257 F HN 0.619 nan 8.300 nan 0.000 0.454 258 G N 0.367 109.143 108.800 -0.041 0.000 2.416 258 G HA2 0.580 4.535 3.960 -0.009 0.000 0.329 258 G HA3 0.580 4.535 3.960 -0.009 0.000 0.329 258 G C -1.025 173.962 174.900 0.145 0.000 1.173 258 G CA -0.529 44.544 45.100 -0.045 0.000 0.929 258 G HN 1.004 nan 8.290 nan 0.000 0.475 259 T N -0.488 114.182 114.554 0.193 0.000 2.922 259 T HA 0.684 5.029 4.350 -0.009 0.000 0.285 259 T C 0.949 175.765 174.700 0.193 0.000 1.005 259 T CA 0.022 62.280 62.100 0.263 0.000 1.061 259 T CB 1.792 70.893 68.868 0.388 0.000 1.007 259 T HN 0.706 nan 8.240 nan 0.000 0.502 260 G N 1.768 110.698 108.800 0.218 0.000 2.531 260 G HA2 0.380 4.334 3.960 -0.009 0.000 0.253 260 G HA3 0.380 4.334 3.960 -0.009 0.000 0.253 260 G C 0.082 175.141 174.900 0.264 0.000 1.439 260 G CA -1.038 44.207 45.100 0.242 0.000 1.056 260 G HN 1.032 nan 8.290 nan 0.000 0.555 261 N N 1.002 119.872 118.700 0.283 0.000 2.503 261 N HA 0.262 4.996 4.740 -0.009 0.000 0.267 261 N C -2.738 172.924 175.510 0.252 0.000 1.214 261 N CA -1.130 52.054 53.050 0.223 0.000 0.959 261 N CB 1.360 39.947 38.487 0.166 0.000 1.142 261 N HN 0.158 nan 8.380 nan 0.000 0.455 262 P HA 0.225 nan 4.420 nan 0.000 0.276 262 P C -1.090 176.381 177.300 0.285 0.000 1.244 262 P CA -0.427 62.854 63.100 0.301 0.000 0.801 262 P CB 0.810 32.628 31.700 0.198 0.000 1.006 263 A N 3.055 126.089 122.820 0.356 0.000 2.337 263 A HA 0.743 5.058 4.320 -0.009 0.000 0.329 263 A C -2.328 175.413 177.584 0.261 0.000 1.146 263 A CA -1.874 50.348 52.037 0.308 0.000 0.800 263 A CB 0.604 19.837 19.000 0.388 0.000 1.220 263 A HN 0.408 nan 8.150 nan 0.000 0.472 264 P HA 0.153 nan 4.420 nan 0.000 0.293 264 P C 0.029 177.371 177.300 0.070 0.000 1.304 264 P CA -0.366 62.547 63.100 -0.311 0.000 0.767 264 P CB 0.445 31.534 31.700 -1.019 0.000 1.247 265 W N -1.318 119.872 121.300 -0.184 0.000 2.465 265 W HA 0.002 4.656 4.660 -0.010 0.000 0.268 265 W C 1.122 177.660 176.519 0.031 0.000 1.242 265 W CA 0.398 57.743 57.345 -0.001 0.000 1.248 265 W CB -1.928 27.526 29.460 -0.009 0.000 1.118 265 W HN 0.279 nan 8.180 nan 0.000 0.587 266 N N 2.209 120.951 118.700 0.069 0.000 2.400 266 N HA -0.072 4.663 4.740 -0.009 0.000 0.278 266 N C 1.198 176.716 175.510 0.012 0.000 1.247 266 N CA 0.596 53.661 53.050 0.026 0.000 0.970 266 N CB 0.618 39.035 38.487 -0.116 0.000 1.312 266 N HN 0.315 nan 8.380 nan 0.000 0.488 267 E N 1.699 121.898 120.200 -0.002 0.000 2.204 267 E HA -0.139 4.206 4.350 -0.009 0.000 0.195 267 E C 0.997 177.624 176.600 0.046 0.000 0.990 267 E CA 1.631 57.974 56.400 -0.096 0.000 0.821 267 E CB -0.481 29.073 29.700 -0.243 0.000 0.750 267 E HN 0.460 nan 8.360 nan 0.000 0.477 268 T N 0.457 115.045 114.554 0.056 0.000 2.962 268 T HA 0.001 4.346 4.350 -0.009 0.000 0.270 268 T C 1.469 176.211 174.700 0.071 0.000 1.088 268 T CA 1.352 63.493 62.100 0.068 0.000 1.127 268 T CB -0.191 68.713 68.868 0.059 0.000 0.883 268 T HN 0.204 nan 8.240 nan 0.000 0.493 269 M N 1.177 120.817 119.600 0.066 0.000 2.618 269 M HA 0.119 4.594 4.480 -0.009 0.000 0.240 269 M C 0.516 176.893 176.300 0.129 0.000 1.123 269 M CA 0.601 55.955 55.300 0.089 0.000 1.060 269 M CB 0.197 32.841 32.600 0.075 0.000 1.535 269 M HN 0.177 nan 8.290 nan 0.000 0.507 270 R N -0.326 120.252 120.500 0.130 0.000 2.684 270 R HA 0.350 4.685 4.340 -0.009 0.000 0.252 270 R C -3.027 173.348 176.300 0.124 0.000 1.628 270 R CA -1.406 54.789 56.100 0.158 0.000 1.622 270 R CB -0.559 29.847 30.300 0.177 0.000 1.418 270 R HN -0.117 nan 8.270 nan 0.000 0.697 271 P HA 0.209 nan 4.420 nan 0.000 0.265 271 P C 0.339 177.572 177.300 -0.112 0.000 1.187 271 P CA 1.017 64.091 63.100 -0.044 0.000 0.766 271 P CB 1.088 32.761 31.700 -0.045 0.000 0.820 272 G N 2.382 111.033 108.800 -0.249 0.000 2.459 272 G HA2 -0.116 3.839 3.960 -0.009 0.000 0.685 272 G HA3 -0.116 3.839 3.960 -0.009 0.000 0.685 272 G C -0.006 174.742 174.900 -0.253 0.000 1.303 272 G CA -0.487 44.463 45.100 -0.250 0.000 0.907 272 G HN 0.334 nan 8.290 nan 0.000 0.632 273 D N 0.144 120.384 120.400 -0.266 0.000 2.310 273 D HA 0.003 4.638 4.640 -0.009 0.000 0.212 273 D C 1.443 177.524 176.300 -0.365 0.000 0.965 273 D CA 1.150 55.005 54.000 -0.241 0.000 0.879 273 D CB -0.280 40.380 40.800 -0.234 0.000 0.921 273 D HN 0.741 nan 8.370 nan 0.000 0.510 274 N N -0.373 117.926 118.700 -0.669 0.000 2.780 274 N HA -0.186 4.549 4.740 -0.009 0.000 0.248 274 N C -0.583 174.753 175.510 -0.290 0.000 1.102 274 N CA 0.216 52.638 53.050 -1.048 0.000 0.697 274 N CB -0.964 36.951 38.487 -0.954 0.000 1.028 274 N HN 0.216 nan 8.380 nan 0.000 0.554 275 K N -0.221 120.027 120.400 -0.254 0.000 2.355 275 K HA 0.032 4.347 4.320 -0.009 0.000 0.270 275 K C -0.106 176.601 176.600 0.179 0.000 1.003 275 K CA 0.382 56.501 56.287 -0.282 0.000 0.957 275 K CB 0.341 32.192 32.500 -1.081 0.000 0.939 275 K HN 0.254 nan 8.250 nan 0.000 0.482 276 W N 2.098 123.601 121.300 0.339 0.000 2.164 276 W HA 0.076 4.731 4.660 -0.009 0.000 0.370 276 W C 0.409 177.094 176.519 0.277 0.000 0.747 276 W CA -0.545 56.957 57.345 0.261 0.000 2.688 276 W CB -0.037 29.625 29.460 0.338 0.000 1.826 276 W HN 0.544 nan 8.180 nan 0.000 0.721 277 T N -2.106 112.681 114.554 0.388 0.000 2.795 277 T HA 0.085 4.430 4.350 -0.009 0.000 0.314 277 T C 1.135 175.954 174.700 0.199 0.000 1.069 277 T CA -0.093 62.194 62.100 0.311 0.000 1.071 277 T CB 0.640 69.682 68.868 0.290 0.000 0.988 277 T HN 0.211 nan 8.240 nan 0.000 0.543 278 M N -0.701 119.001 119.600 0.170 0.000 2.302 278 M HA -0.146 4.329 4.480 -0.009 0.000 0.200 278 M C -0.090 176.211 176.300 0.002 0.000 0.366 278 M CA 0.734 56.088 55.300 0.090 0.000 0.440 278 M CB -3.317 29.325 32.600 0.070 0.000 1.475 278 M HN 0.905 nan 8.290 nan 0.000 0.905 279 T N 0.759 115.327 114.554 0.023 0.000 2.841 279 T HA 0.718 5.063 4.350 -0.009 0.000 0.283 279 T C 0.603 175.180 174.700 -0.204 0.000 1.000 279 T CA -0.614 61.409 62.100 -0.129 0.000 0.977 279 T CB 2.055 70.864 68.868 -0.099 0.000 0.979 279 T HN 0.266 nan 8.240 nan 0.000 0.446 280 I N 3.708 124.120 120.570 -0.263 0.000 2.436 280 I HA 0.266 4.431 4.170 -0.009 0.000 0.289 280 I C -0.567 175.382 176.117 -0.280 0.000 1.083 280 I CA -0.054 61.104 61.300 -0.235 0.000 1.372 280 I CB 0.042 37.970 38.000 -0.120 0.000 1.408 280 I HN 0.444 nan 8.210 nan 0.000 0.516 281 F N 3.547 123.252 119.950 -0.408 0.000 2.458 281 F HA 0.607 5.128 4.527 -0.009 0.000 0.330 281 F C 0.835 176.289 175.800 -0.576 0.000 1.082 281 F CA -0.597 57.088 58.000 -0.526 0.000 0.995 281 F CB 2.012 40.553 39.000 -0.765 0.000 1.170 281 F HN 0.361 nan 8.300 nan 0.000 0.478 282 G N 3.219 111.606 108.800 -0.689 0.000 2.588 282 G HA2 0.601 4.556 3.960 -0.009 0.000 0.312 282 G HA3 0.601 4.556 3.960 -0.009 0.000 0.312 282 G C -0.872 173.786 174.900 -0.403 0.000 1.257 282 G CA -0.664 43.984 45.100 -0.753 0.000 0.994 282 G HN 0.530 nan 8.290 nan 0.000 0.498 283 R N 1.653 122.030 120.500 -0.206 0.000 2.562 283 R HA 0.240 4.575 4.340 -0.009 0.000 0.298 283 R C -0.948 175.236 176.300 -0.193 0.000 0.961 283 R CA -0.860 55.132 56.100 -0.179 0.000 0.881 283 R CB 2.304 32.537 30.300 -0.111 0.000 1.159 283 R HN 0.658 nan 8.270 nan 0.000 0.450 284 D N 1.312 121.570 120.400 -0.236 0.000 2.493 284 D HA 0.013 4.648 4.640 -0.009 0.000 0.240 284 D C 1.027 177.237 176.300 -0.151 0.000 1.142 284 D CA 0.287 54.183 54.000 -0.174 0.000 0.872 284 D CB 1.163 41.854 40.800 -0.181 0.000 1.173 284 D HN 0.589 nan 8.370 nan 0.000 0.467 285 A N 3.863 126.693 122.820 0.016 0.000 1.933 285 A HA -0.170 4.145 4.320 -0.009 0.000 0.218 285 A C 1.682 179.387 177.584 0.202 0.000 1.175 285 A CA 1.338 53.447 52.037 0.119 0.000 0.628 285 A CB -0.157 18.875 19.000 0.053 0.000 0.814 285 A HN 0.737 nan 8.150 nan 0.000 0.444 286 D N -1.164 119.286 120.400 0.083 0.000 2.240 286 D HA -0.051 4.584 4.640 -0.009 0.000 0.206 286 D C 1.828 178.163 176.300 0.058 0.000 0.963 286 D CA 1.831 55.900 54.000 0.114 0.000 0.863 286 D CB -0.069 40.761 40.800 0.050 0.000 0.973 286 D HN 0.637 nan 8.370 nan 0.000 0.501 287 T N -3.860 110.553 114.554 -0.235 0.000 2.985 287 T HA 0.359 4.704 4.350 -0.009 0.000 0.254 287 T C 1.696 175.750 174.700 -1.077 0.000 1.021 287 T CA 0.706 62.563 62.100 -0.405 0.000 0.957 287 T CB 1.032 69.746 68.868 -0.256 0.000 1.047 287 T HN 0.132 nan 8.240 nan 0.000 0.511 288 G N 1.651 109.414 108.800 -1.729 0.000 2.189 288 G HA2 -0.273 3.681 3.960 -0.009 0.000 0.267 288 G HA3 -0.273 3.681 3.960 -0.009 0.000 0.267 288 G C -0.157 174.165 174.900 -0.964 0.000 0.975 288 G CA 0.284 44.073 45.100 -2.185 0.000 0.644 288 G HN 0.676 nan 8.290 nan 0.000 0.537 289 E N 0.887 120.736 120.200 -0.584 0.000 2.376 289 E HA 0.460 4.805 4.350 -0.009 0.000 0.266 289 E C 0.783 177.221 176.600 -0.269 0.000 1.009 289 E CA 0.163 56.352 56.400 -0.351 0.000 0.902 289 E CB 0.807 30.366 29.700 -0.234 0.000 0.972 289 E HN 0.612 nan 8.360 nan 0.000 0.439 290 A N 3.905 126.595 122.820 -0.217 0.000 2.404 290 A HA 0.016 4.331 4.320 -0.009 0.000 0.273 290 A C 1.062 178.703 177.584 0.094 0.000 1.144 290 A CA -0.024 51.972 52.037 -0.067 0.000 0.806 290 A CB 0.443 19.434 19.000 -0.016 0.000 1.080 290 A HN 0.755 nan 8.150 nan 0.000 0.509 291 K N 1.978 122.395 120.400 0.029 0.000 2.076 291 K HA 0.088 4.403 4.320 -0.009 0.000 0.204 291 K C -0.134 176.572 176.600 0.176 0.000 1.051 291 K CA 1.117 57.458 56.287 0.090 0.000 0.949 291 K CB -0.010 32.515 32.500 0.042 0.000 0.726 291 K HN 0.797 nan 8.250 nan 0.000 0.443 292 F N -2.300 117.714 119.950 0.108 0.000 2.645 292 F HA 0.658 5.180 4.527 -0.009 0.000 0.310 292 F C -0.782 174.984 175.800 -0.056 0.000 1.102 292 F CA -1.168 56.771 58.000 -0.101 0.000 0.952 292 F CB 1.342 40.301 39.000 -0.068 0.000 1.326 292 F HN -0.133 nan 8.300 nan 0.000 0.456 293 G N 1.197 109.977 108.800 -0.034 0.000 2.668 293 G HA2 0.462 4.417 3.960 -0.009 0.000 0.284 293 G HA3 0.462 4.417 3.960 -0.009 0.000 0.284 293 G C -2.892 171.958 174.900 -0.082 0.000 1.456 293 G CA -0.697 44.208 45.100 -0.326 0.000 1.214 293 G HN 0.934 nan 8.290 nan 0.000 0.568 294 Y N 2.377 122.527 120.300 -0.250 0.000 2.356 294 Y HA 0.537 5.082 4.550 -0.009 0.000 0.334 294 Y C 0.231 175.944 175.900 -0.311 0.000 0.958 294 Y CA -1.002 56.826 58.100 -0.452 0.000 1.196 294 Y CB 1.732 39.827 38.460 -0.608 0.000 1.137 294 Y HN 0.516 nan 8.280 nan 0.000 0.485 295 Q N 6.250 125.591 119.800 -0.766 0.000 2.323 295 Q HA 0.157 4.491 4.340 -0.009 0.000 0.257 295 Q C 0.313 175.750 176.000 -0.938 0.000 1.022 295 Q CA -0.027 55.420 55.803 -0.594 0.000 0.919 295 Q CB 0.886 29.431 28.738 -0.320 0.000 1.220 295 Q HN 0.890 nan 8.270 nan 0.000 0.427 296 K N 1.505 121.471 120.400 -0.723 0.000 2.062 296 K HA 0.002 4.316 4.320 -0.009 0.000 0.205 296 K C 0.142 176.624 176.600 -0.195 0.000 1.051 296 K CA 1.063 57.028 56.287 -0.536 0.000 0.941 296 K CB 0.438 32.694 32.500 -0.406 0.000 0.719 296 K HN 0.398 nan 8.250 nan 0.000 0.440 297 T N 3.016 117.525 114.554 -0.074 0.000 3.241 297 T HA 0.257 4.602 4.350 -0.009 0.000 0.387 297 T C -2.742 171.984 174.700 0.042 0.000 1.451 297 T CA -1.543 60.623 62.100 0.111 0.000 1.363 297 T CB 1.446 70.499 68.868 0.307 0.000 1.074 297 T HN -0.134 nan 8.240 nan 0.000 0.598 298 P HA 0.118 nan 4.420 nan 0.000 0.268 298 P C 0.100 177.423 177.300 0.039 0.000 1.204 298 P CA 0.197 63.266 63.100 -0.051 0.000 0.768 298 P CB 0.092 31.742 31.700 -0.084 0.000 0.842 299 H N 0.120 119.101 119.070 -0.149 0.000 2.591 299 H HA -0.251 4.300 4.556 -0.008 0.000 0.325 299 H C -0.238 174.989 175.328 -0.168 0.000 1.096 299 H CA 0.342 56.280 56.048 -0.184 0.000 1.108 299 H CB -1.586 28.067 29.762 -0.182 0.000 1.590 299 H HN 0.386 nan 8.280 nan 0.000 0.399 300 D N 1.237 121.468 120.400 -0.282 0.000 2.525 300 D HA -0.013 4.622 4.640 -0.009 0.000 0.235 300 D C 0.923 176.786 176.300 -0.728 0.000 1.137 300 D CA 1.032 54.858 54.000 -0.291 0.000 0.868 300 D CB 0.677 41.397 40.800 -0.132 0.000 1.180 300 D HN 0.747 nan 8.370 nan 0.000 0.465 301 E N 2.529 121.975 120.200 -1.257 0.000 2.562 301 E HA 0.117 4.462 4.350 -0.009 0.000 0.214 301 E C 0.130 175.637 176.600 -1.822 0.000 0.979 301 E CA -0.220 55.197 56.400 -1.638 0.000 1.002 301 E CB 0.591 29.031 29.700 -2.100 0.000 1.048 301 E HN 0.646 nan 8.360 nan 0.000 0.488 302 W N 0.327 121.047 121.300 -0.967 0.000 2.079 302 W HA 0.172 4.826 4.660 -0.009 0.000 0.285 302 W C -0.059 175.956 176.519 -0.839 0.000 0.891 302 W CA -0.468 56.107 57.345 -1.282 0.000 1.308 302 W CB 0.437 28.871 29.460 -1.711 0.000 1.047 302 W HN 0.032 nan 8.180 nan 0.000 0.522 303 D N 0.952 121.089 120.400 -0.439 0.000 2.699 303 D HA -0.264 4.371 4.640 -0.009 0.000 0.239 303 D C -0.463 175.826 176.300 -0.018 0.000 1.136 303 D CA 0.752 54.518 54.000 -0.390 0.000 0.668 303 D CB -1.534 38.714 40.800 -0.920 0.000 1.060 303 D HN 0.072 nan 8.370 nan 0.000 0.429 304 Y N -0.054 120.298 120.300 0.087 0.000 2.994 304 Y HA 0.547 5.092 4.550 -0.009 0.000 0.393 304 Y C 1.201 177.181 175.900 0.134 0.000 1.118 304 Y CA -0.746 57.424 58.100 0.117 0.000 1.906 304 Y CB -0.627 37.893 38.460 0.099 0.000 1.925 304 Y HN 0.324 nan 8.280 nan 0.000 0.446 305 A N 0.387 123.393 122.820 0.311 0.000 2.573 305 A HA 0.213 4.528 4.320 -0.009 0.000 0.250 305 A C 1.604 179.288 177.584 0.166 0.000 1.049 305 A CA 0.759 52.962 52.037 0.277 0.000 0.767 305 A CB -0.111 19.154 19.000 0.442 0.000 0.965 305 A HN 0.753 nan 8.150 nan 0.000 0.514 306 G N 1.579 110.456 108.800 0.128 0.000 3.374 306 G HA2 0.277 4.232 3.960 -0.009 0.000 0.252 306 G HA3 0.277 4.232 3.960 -0.009 0.000 0.252 306 G C 0.762 175.690 174.900 0.047 0.000 1.326 306 G CA 0.606 45.764 45.100 0.097 0.000 1.133 306 G HN 1.566 nan 8.290 nan 0.000 0.528 307 V N -3.182 116.659 119.914 -0.121 0.000 3.649 307 V HA 0.216 4.331 4.120 -0.009 0.000 0.275 307 V C 0.490 176.500 176.094 -0.141 0.000 1.281 307 V CA -0.910 61.221 62.300 -0.281 0.000 1.143 307 V CB -0.809 30.455 31.823 -0.932 0.000 0.892 307 V HN 0.078 nan 8.190 nan 0.000 0.441 308 N N 0.942 119.665 118.700 0.039 0.000 2.354 308 N HA 0.245 4.980 4.740 -0.009 0.000 0.246 308 N C -0.034 175.610 175.510 0.224 0.000 1.285 308 N CA -0.092 52.992 53.050 0.058 0.000 0.925 308 N CB 1.102 39.495 38.487 -0.156 0.000 1.174 308 N HN 0.207 nan 8.380 nan 0.000 0.478 309 V N 1.426 121.447 119.914 0.180 0.000 2.843 309 V HA -0.083 4.032 4.120 -0.009 0.000 0.305 309 V C -0.113 176.046 176.094 0.108 0.000 1.120 309 V CA 0.505 62.836 62.300 0.053 0.000 1.254 309 V CB -0.027 31.605 31.823 -0.320 0.000 0.901 309 V HN 0.401 nan 8.190 nan 0.000 0.503 310 M N 8.004 127.645 119.600 0.070 0.000 2.227 310 M HA 0.512 4.987 4.480 -0.009 0.000 0.335 310 M C -0.665 175.673 176.300 0.063 0.000 1.053 310 M CA -0.019 55.329 55.300 0.080 0.000 0.973 310 M CB 1.352 34.026 32.600 0.123 0.000 1.623 310 M HN 0.575 nan 8.290 nan 0.000 0.434 311 M N 4.827 124.457 119.600 0.050 0.000 2.142 311 M HA 0.536 5.011 4.480 -0.009 0.000 0.299 311 M C -0.862 175.475 176.300 0.061 0.000 0.960 311 M CA -0.425 54.946 55.300 0.117 0.000 0.920 311 M CB 2.131 34.874 32.600 0.238 0.000 1.541 311 M HN 0.508 nan 8.290 nan 0.000 0.429 312 L N 2.300 123.555 121.223 0.053 0.000 2.357 312 L HA 0.768 5.103 4.340 -0.009 0.000 0.273 312 L C 0.359 177.169 176.870 -0.100 0.000 1.080 312 L CA -0.369 54.457 54.840 -0.023 0.000 0.803 312 L CB 1.381 43.458 42.059 0.029 0.000 1.174 312 L HN 0.860 nan 8.230 nan 0.000 0.443 313 S N 0.721 116.338 115.700 -0.138 0.000 2.643 313 S HA 0.538 5.003 4.470 -0.009 0.000 0.270 313 S C -1.284 173.270 174.600 -0.078 0.000 1.166 313 S CA -1.064 57.030 58.200 -0.177 0.000 0.815 313 S CB 2.226 65.120 63.200 -0.510 0.000 1.139 313 S HN 0.623 nan 8.310 nan 0.000 0.472 314 E N 0.613 120.794 120.200 -0.031 0.000 2.255 314 E HA 0.486 4.830 4.350 -0.009 0.000 0.256 314 E C -1.259 175.335 176.600 -0.011 0.000 0.887 314 E CA -0.504 55.884 56.400 -0.020 0.000 0.782 314 E CB 1.969 31.666 29.700 -0.004 0.000 1.214 314 E HN 0.576 nan 8.360 nan 0.000 0.417 315 Q N 1.558 121.345 119.800 -0.023 0.000 2.456 315 Q HA 0.398 4.733 4.340 -0.009 0.000 0.284 315 Q C -1.017 174.964 176.000 -0.032 0.000 1.061 315 Q CA -1.061 54.729 55.803 -0.021 0.000 0.799 315 Q CB 2.686 31.413 28.738 -0.018 0.000 1.445 315 Q HN 0.198 nan 8.270 nan 0.000 0.411 316 K N 1.756 122.136 120.400 -0.033 0.000 2.298 316 K HA 0.083 4.398 4.320 -0.009 0.000 0.280 316 K C -0.369 176.204 176.600 -0.045 0.000 1.032 316 K CA -0.238 56.027 56.287 -0.037 0.000 0.958 316 K CB 0.411 32.891 32.500 -0.034 0.000 0.978 316 K HN 0.506 nan 8.250 nan 0.000 0.472 317 D N 1.710 122.082 120.400 -0.047 0.000 2.440 317 D HA 0.022 4.657 4.640 -0.009 0.000 0.269 317 D C 0.398 176.668 176.300 -0.051 0.000 1.249 317 D CA -0.252 53.715 54.000 -0.054 0.000 1.055 317 D CB 0.525 41.291 40.800 -0.056 0.000 1.104 317 D HN 0.256 nan 8.370 nan 0.000 0.561 318 K N -1.102 119.266 120.400 -0.053 0.000 2.362 318 K HA -0.053 4.261 4.320 -0.009 0.000 0.200 318 K C 0.274 176.849 176.600 -0.041 0.000 1.046 318 K CA 0.882 57.140 56.287 -0.048 0.000 0.952 318 K CB -0.010 32.461 32.500 -0.049 0.000 0.753 318 K HN 0.369 nan 8.250 nan 0.000 0.466 319 D N -0.483 119.893 120.400 -0.040 0.000 2.349 319 D HA 0.060 4.695 4.640 -0.009 0.000 0.214 319 D C 0.961 177.242 176.300 -0.033 0.000 1.063 319 D CA 0.463 54.442 54.000 -0.035 0.000 0.847 319 D CB 0.911 41.689 40.800 -0.036 0.000 0.933 319 D HN 0.327 nan 8.370 nan 0.000 0.513 320 G N 1.741 110.521 108.800 -0.035 0.000 2.141 320 G HA2 -0.298 3.657 3.960 -0.009 0.000 0.242 320 G HA3 -0.298 3.657 3.960 -0.009 0.000 0.242 320 G C 0.361 175.243 174.900 -0.030 0.000 0.982 320 G CA 0.213 45.294 45.100 -0.032 0.000 0.662 320 G HN 0.400 nan 8.290 nan 0.000 0.527 321 K N 0.733 121.113 120.400 -0.033 0.000 2.172 321 K HA 0.734 5.049 4.320 -0.009 0.000 0.276 321 K C 0.764 177.344 176.600 -0.033 0.000 1.013 321 K CA -0.008 56.259 56.287 -0.032 0.000 0.913 321 K CB 0.888 33.367 32.500 -0.034 0.000 1.055 321 K HN 0.685 nan 8.250 nan 0.000 0.461 322 A N 4.732 127.535 122.820 -0.029 0.000 2.454 322 A HA 0.266 4.581 4.320 -0.009 0.000 0.260 322 A C -0.537 177.027 177.584 -0.033 0.000 1.106 322 A CA -0.318 51.702 52.037 -0.028 0.000 0.780 322 A CB 0.212 19.199 19.000 -0.022 0.000 1.044 322 A HN 0.686 nan 8.150 nan 0.000 0.498 323 R N 2.195 122.672 120.500 -0.038 0.000 2.670 323 R HA 0.382 4.717 4.340 -0.009 0.000 0.289 323 R C -0.941 175.331 176.300 -0.046 0.000 0.965 323 R CA -0.623 55.449 56.100 -0.047 0.000 0.899 323 R CB 1.732 31.996 30.300 -0.060 0.000 1.173 323 R HN 0.730 nan 8.270 nan 0.000 0.456 324 K N 3.019 123.391 120.400 -0.047 0.000 2.248 324 K HA 0.464 4.779 4.320 -0.009 0.000 0.281 324 K C -0.205 176.346 176.600 -0.082 0.000 1.054 324 K CA -0.232 56.026 56.287 -0.049 0.000 0.903 324 K CB 0.926 33.410 32.500 -0.026 0.000 1.077 324 K HN 0.299 nan 8.250 nan 0.000 0.474 325 L N 3.629 124.792 121.223 -0.100 0.000 2.333 325 L HA 0.577 4.912 4.340 -0.009 0.000 0.263 325 L C -0.852 175.914 176.870 -0.173 0.000 1.014 325 L CA -1.499 53.262 54.840 -0.131 0.000 0.820 325 L CB 1.411 43.407 42.059 -0.106 0.000 1.352 325 L HN 0.433 nan 8.230 nan 0.000 0.421 326 L N -1.112 119.990 121.223 -0.201 0.000 2.354 326 L HA 0.900 5.234 4.340 -0.009 0.000 0.269 326 L C -0.524 176.253 176.870 -0.156 0.000 1.005 326 L CA -0.144 54.578 54.840 -0.197 0.000 0.819 326 L CB 1.996 43.888 42.059 -0.279 0.000 1.311 326 L HN 0.382 nan 8.230 nan 0.000 0.423 327 T N 1.663 116.116 114.554 -0.168 0.000 2.861 327 T HA 0.483 4.828 4.350 -0.009 0.000 0.287 327 T C -1.412 173.196 174.700 -0.153 0.000 1.003 327 T CA -0.278 61.656 62.100 -0.276 0.000 0.977 327 T CB 0.684 69.091 68.868 -0.767 0.000 0.996 327 T HN 0.832 nan 8.240 nan 0.000 0.448 328 H N 3.858 122.796 119.070 -0.220 0.000 3.275 328 H HA 0.278 4.828 4.556 -0.009 0.000 0.326 328 H C -3.091 172.154 175.328 -0.138 0.000 1.096 328 H CA -1.848 54.113 56.048 -0.145 0.000 1.579 328 H CB 2.053 31.784 29.762 -0.051 0.000 1.834 328 H HN 0.299 nan 8.280 nan 0.000 0.510 329 P HA 0.150 nan 4.420 nan 0.000 0.287 329 P C -0.479 176.477 177.300 -0.573 0.000 1.307 329 P CA -0.117 62.674 63.100 -0.515 0.000 0.777 329 P CB 1.618 32.975 31.700 -0.572 0.000 0.883 330 D N 2.100 122.291 120.400 -0.348 0.000 2.294 330 D HA 0.161 4.795 4.640 -0.009 0.000 0.250 330 D C 1.631 177.854 176.300 -0.129 0.000 1.058 330 D CA -0.656 53.201 54.000 -0.238 0.000 0.950 330 D CB 1.131 41.929 40.800 -0.003 0.000 1.158 330 D HN 0.041 nan 8.370 nan 0.000 0.453 331 R N 1.260 121.720 120.500 -0.066 0.000 2.117 331 R HA -0.170 4.164 4.340 -0.009 0.000 0.243 331 R C 1.266 177.347 176.300 -0.364 0.000 1.143 331 R CA 1.299 57.376 56.100 -0.040 0.000 0.968 331 R CB -0.757 29.626 30.300 0.138 0.000 0.863 331 R HN 0.591 nan 8.270 nan 0.000 0.444 332 N N -0.288 118.090 118.700 -0.537 0.000 2.571 332 N HA -0.045 4.690 4.740 -0.009 0.000 0.189 332 N C 1.017 176.028 175.510 -0.832 0.000 1.154 332 N CA 1.180 53.555 53.050 -1.125 0.000 0.907 332 N CB 0.073 38.245 38.487 -0.525 0.000 0.977 332 N HN 0.317 nan 8.380 nan 0.000 0.449 333 G N -0.871 107.640 108.800 -0.482 0.000 2.176 333 G HA2 -0.179 3.776 3.960 -0.009 0.000 0.232 333 G HA3 -0.179 3.776 3.960 -0.009 0.000 0.232 333 G C -0.448 174.315 174.900 -0.229 0.000 0.986 333 G CA 0.193 45.081 45.100 -0.354 0.000 0.643 333 G HN 0.283 nan 8.290 nan 0.000 0.522 334 I N 1.016 121.452 120.570 -0.224 0.000 2.404 334 I HA 0.604 4.769 4.170 -0.009 0.000 0.293 334 I C 0.257 176.131 176.117 -0.405 0.000 0.992 334 I CA -1.350 59.751 61.300 -0.332 0.000 1.149 334 I CB 1.483 39.210 38.000 -0.455 0.000 1.315 334 I HN -0.002 nan 8.210 nan 0.000 0.446 335 V N 8.106 127.761 119.914 -0.432 0.000 2.370 335 V HA 0.402 4.517 4.120 -0.009 0.000 0.279 335 V C -1.110 174.755 176.094 -0.382 0.000 1.029 335 V CA -0.255 61.812 62.300 -0.388 0.000 0.870 335 V CB 0.936 32.474 31.823 -0.476 0.000 0.984 335 V HN 0.508 nan 8.190 nan 0.000 0.451 336 Y N 3.700 123.931 120.300 -0.114 0.000 2.330 336 Y HA 0.582 5.126 4.550 -0.009 0.000 0.336 336 Y C 0.787 176.628 175.900 -0.099 0.000 1.036 336 Y CA -0.397 57.666 58.100 -0.062 0.000 1.125 336 Y CB 2.094 40.578 38.460 0.039 0.000 1.194 336 Y HN 0.549 nan 8.280 nan 0.000 0.469 337 T N 5.422 119.979 114.554 0.005 0.000 2.809 337 T HA 0.575 4.920 4.350 -0.009 0.000 0.284 337 T C -0.943 173.702 174.700 -0.092 0.000 0.992 337 T CA -0.557 61.501 62.100 -0.071 0.000 0.957 337 T CB 0.455 69.261 68.868 -0.103 0.000 0.942 337 T HN 0.193 nan 8.240 nan 0.000 0.439 338 L N 2.493 123.638 121.223 -0.129 0.000 2.333 338 L HA 0.485 4.820 4.340 -0.009 0.000 0.269 338 L C 0.343 177.091 176.870 -0.202 0.000 1.010 338 L CA -0.817 53.909 54.840 -0.190 0.000 0.818 338 L CB 1.362 43.271 42.059 -0.250 0.000 1.306 338 L HN 0.545 nan 8.230 nan 0.000 0.430 339 D N 1.444 121.714 120.400 -0.216 0.000 2.401 339 D HA 0.007 4.642 4.640 -0.009 0.000 0.254 339 D C 0.951 177.106 176.300 -0.242 0.000 1.192 339 D CA -0.070 53.813 54.000 -0.196 0.000 0.885 339 D CB 1.003 41.702 40.800 -0.169 0.000 1.147 339 D HN 0.617 nan 8.370 nan 0.000 0.478 340 R N 1.483 121.883 120.500 -0.166 0.000 2.313 340 R HA -0.036 4.299 4.340 -0.009 0.000 0.199 340 R C 1.429 177.832 176.300 0.172 0.000 0.958 340 R CA 0.878 56.925 56.100 -0.088 0.000 1.047 340 R CB -0.287 29.819 30.300 -0.325 0.000 0.955 340 R HN 0.371 nan 8.270 nan 0.000 0.481 341 T N -1.749 112.841 114.554 0.060 0.000 3.044 341 T HA -0.019 4.326 4.350 -0.009 0.000 0.255 341 T C 0.946 175.705 174.700 0.099 0.000 1.073 341 T CA 0.777 62.945 62.100 0.113 0.000 1.125 341 T CB 0.183 69.076 68.868 0.043 0.000 0.908 341 T HN 0.485 nan 8.240 nan 0.000 0.480 342 D N -1.004 119.358 120.400 -0.063 0.000 2.516 342 D HA 0.271 4.906 4.640 -0.009 0.000 0.241 342 D C 1.491 177.544 176.300 -0.411 0.000 1.246 342 D CA 0.426 54.357 54.000 -0.116 0.000 0.808 342 D CB -0.313 40.424 40.800 -0.104 0.000 1.147 342 D HN 0.552 nan 8.370 nan 0.000 0.527 343 G N 0.232 108.505 108.800 -0.878 0.000 2.175 343 G HA2 -0.097 3.858 3.960 -0.009 0.000 0.244 343 G HA3 -0.097 3.858 3.960 -0.009 0.000 0.244 343 G C 0.605 175.218 174.900 -0.479 0.000 0.982 343 G CA 0.144 44.523 45.100 -1.202 0.000 0.641 343 G HN 0.901 nan 8.290 nan 0.000 0.527 344 A N 0.493 123.112 122.820 -0.335 0.000 2.498 344 A HA 0.579 4.894 4.320 -0.009 0.000 0.239 344 A C 0.767 178.250 177.584 -0.168 0.000 1.068 344 A CA 0.090 52.009 52.037 -0.197 0.000 0.766 344 A CB 0.364 19.267 19.000 -0.161 0.000 1.003 344 A HN 0.982 nan 8.150 nan 0.000 0.497 345 L N 3.847 125.007 121.223 -0.104 0.000 2.361 345 L HA 0.148 4.483 4.340 -0.009 0.000 0.278 345 L C 0.644 177.449 176.870 -0.107 0.000 1.113 345 L CA -0.151 54.597 54.840 -0.152 0.000 0.849 345 L CB 1.144 43.102 42.059 -0.168 0.000 1.155 345 L HN 0.662 nan 8.230 nan 0.000 0.452 346 V N 2.259 122.107 119.914 -0.109 0.000 2.690 346 V HA 0.093 4.208 4.120 -0.009 0.000 0.240 346 V C 0.627 176.675 176.094 -0.077 0.000 1.078 346 V CA 0.851 63.097 62.300 -0.090 0.000 1.102 346 V CB 0.869 32.634 31.823 -0.096 0.000 0.800 346 V HN 0.861 nan 8.190 nan 0.000 0.479 347 S N -0.654 115.000 115.700 -0.075 0.000 2.556 347 S HA 0.842 5.307 4.470 -0.009 0.000 0.271 347 S C -0.887 173.663 174.600 -0.082 0.000 1.135 347 S CA -0.036 58.123 58.200 -0.069 0.000 0.858 347 S CB 2.378 65.540 63.200 -0.065 0.000 1.114 347 S HN 0.917 nan 8.310 nan 0.000 0.468 348 A N 2.332 125.084 122.820 -0.113 0.000 2.768 348 A HA 0.655 4.970 4.320 -0.009 0.000 0.298 348 A C -1.092 176.366 177.584 -0.211 0.000 1.159 348 A CA -0.728 51.162 52.037 -0.245 0.000 0.783 348 A CB 0.144 19.010 19.000 -0.222 0.000 1.333 348 A HN 0.677 nan 8.150 nan 0.000 0.412 349 N N 1.087 119.669 118.700 -0.196 0.000 2.335 349 N HA 0.370 5.105 4.740 -0.009 0.000 0.304 349 N C -0.725 174.709 175.510 -0.126 0.000 1.135 349 N CA -0.541 52.448 53.050 -0.101 0.000 0.817 349 N CB 1.602 40.095 38.487 0.009 0.000 1.294 349 N HN 0.540 nan 8.380 nan 0.000 0.497 350 K N 1.106 121.474 120.400 -0.052 0.000 2.382 350 K HA 0.157 4.472 4.320 -0.009 0.000 0.275 350 K C 1.226 177.817 176.600 -0.015 0.000 1.009 350 K CA -0.130 56.125 56.287 -0.053 0.000 0.970 350 K CB 0.991 33.475 32.500 -0.028 0.000 0.934 350 K HN 0.390 nan 8.250 nan 0.000 0.479 351 L N 1.048 122.244 121.223 -0.045 0.000 2.201 351 L HA -0.122 4.213 4.340 -0.009 0.000 0.212 351 L C 0.458 177.254 176.870 -0.123 0.000 1.105 351 L CA 1.128 55.942 54.840 -0.043 0.000 0.775 351 L CB -0.054 42.004 42.059 -0.002 0.000 0.913 351 L HN 0.755 nan 8.230 nan 0.000 0.440 352 D N -2.442 117.936 120.400 -0.037 0.000 2.717 352 D HA 0.037 4.672 4.640 -0.009 0.000 0.223 352 D C -0.162 176.146 176.300 0.014 0.000 1.240 352 D CA -0.483 53.480 54.000 -0.063 0.000 0.801 352 D CB 1.196 41.967 40.800 -0.048 0.000 1.556 352 D HN 0.038 nan 8.370 nan 0.000 0.462 353 D N 0.172 120.564 120.400 -0.013 0.000 2.350 353 D HA -0.121 4.514 4.640 -0.009 0.000 0.216 353 D C 1.393 177.702 176.300 0.014 0.000 0.968 353 D CA 1.262 55.262 54.000 0.000 0.000 0.894 353 D CB -0.334 40.462 40.800 -0.006 0.000 0.909 353 D HN 0.360 nan 8.370 nan 0.000 0.520 354 T N -2.407 112.187 114.554 0.067 0.000 3.113 354 T HA 0.091 4.436 4.350 -0.009 0.000 0.256 354 T C 0.893 175.583 174.700 -0.017 0.000 1.131 354 T CA -0.363 61.774 62.100 0.062 0.000 1.074 354 T CB -0.559 68.399 68.868 0.150 0.000 0.944 354 T HN -0.029 nan 8.240 nan 0.000 0.516 355 V N 4.515 124.400 119.914 -0.048 0.000 2.557 355 V HA 0.117 4.232 4.120 -0.009 0.000 0.301 355 V C 1.202 177.125 176.094 -0.284 0.000 1.026 355 V CA 0.370 62.505 62.300 -0.275 0.000 1.137 355 V CB -0.002 31.651 31.823 -0.284 0.000 0.917 355 V HN 0.775 nan 8.190 nan 0.000 0.484 356 N N 3.847 122.299 118.700 -0.413 0.000 2.145 356 N HA -0.017 4.717 4.740 -0.009 0.000 0.219 356 N C 0.915 176.172 175.510 -0.422 0.000 1.266 356 N CA 0.342 53.132 53.050 -0.433 0.000 0.902 356 N CB 0.494 38.577 38.487 -0.673 0.000 1.078 356 N HN 0.327 nan 8.380 nan 0.000 0.513 357 V N -0.349 119.247 119.914 -0.530 0.000 2.490 357 V HA 0.142 4.257 4.120 -0.009 0.000 0.250 357 V C -0.525 175.372 176.094 -0.329 0.000 1.061 357 V CA 1.289 63.255 62.300 -0.556 0.000 1.064 357 V CB -0.414 30.770 31.823 -1.065 0.000 0.670 357 V HN 0.118 nan 8.190 nan 0.000 0.461 358 F N -0.209 119.623 119.950 -0.196 0.000 2.522 358 F HA 0.548 5.070 4.527 -0.008 0.000 0.324 358 F C 0.974 176.728 175.800 -0.077 0.000 1.077 358 F CA -1.719 56.216 58.000 -0.108 0.000 0.944 358 F CB 1.589 40.519 39.000 -0.117 0.000 1.175 358 F HN -0.218 nan 8.300 nan 0.000 0.468 359 K N 0.647 121.148 120.400 0.167 0.000 2.062 359 K HA 0.076 4.391 4.320 -0.009 0.000 0.205 359 K C 0.209 176.848 176.600 0.064 0.000 1.051 359 K CA 1.270 57.607 56.287 0.084 0.000 0.941 359 K CB 0.082 32.625 32.500 0.070 0.000 0.719 359 K HN 0.738 nan 8.250 nan 0.000 0.440 360 S N -1.231 114.510 115.700 0.068 0.000 2.643 360 S HA 0.308 4.773 4.470 -0.009 0.000 0.266 360 S C -1.120 173.474 174.600 -0.010 0.000 1.130 360 S CA -1.167 57.050 58.200 0.028 0.000 0.817 360 S CB 1.522 64.727 63.200 0.009 0.000 1.107 360 S HN -0.164 nan 8.310 nan 0.000 0.471 361 V N 2.036 121.934 119.914 -0.027 0.000 2.384 361 V HA 0.466 4.581 4.120 -0.009 0.000 0.287 361 V C -0.568 175.519 176.094 -0.012 0.000 1.020 361 V CA -0.523 61.754 62.300 -0.039 0.000 0.850 361 V CB 1.417 33.229 31.823 -0.019 0.000 0.987 361 V HN 0.951 nan 8.190 nan 0.000 0.436 362 D N 4.281 124.679 120.400 -0.003 0.000 2.338 362 D HA 0.164 4.798 4.640 -0.009 0.000 0.255 362 D C 1.003 177.323 176.300 0.033 0.000 1.237 362 D CA 0.030 54.037 54.000 0.011 0.000 0.883 362 D CB 1.344 42.151 40.800 0.012 0.000 1.087 362 D HN 0.473 nan 8.370 nan 0.000 0.485 363 L N 3.309 124.542 121.223 0.017 0.000 2.291 363 L HA -0.129 4.205 4.340 -0.009 0.000 0.214 363 L C 2.707 179.600 176.870 0.038 0.000 1.120 363 L CA 1.073 55.924 54.840 0.018 0.000 0.799 363 L CB -0.470 41.583 42.059 -0.011 0.000 0.925 363 L HN 0.385 nan 8.230 nan 0.000 0.446 364 K N 0.388 120.801 120.400 0.022 0.000 2.098 364 K HA -0.079 4.236 4.320 -0.009 0.000 0.203 364 K C 2.111 178.723 176.600 0.020 0.000 1.051 364 K CA 1.563 57.846 56.287 -0.007 0.000 0.957 364 K CB -1.255 31.221 32.500 -0.040 0.000 0.738 364 K HN 0.492 nan 8.250 nan 0.000 0.447 365 T N -4.574 110.027 114.554 0.079 0.000 3.051 365 T HA 0.331 4.676 4.350 -0.009 0.000 0.255 365 T C 1.892 176.775 174.700 0.305 0.000 1.085 365 T CA 1.261 63.460 62.100 0.166 0.000 1.109 365 T CB 0.195 69.120 68.868 0.094 0.000 0.921 365 T HN 1.377 nan 8.240 nan 0.000 0.488 366 G N 1.142 110.088 108.800 0.243 0.000 2.184 366 G HA2 -0.227 3.728 3.960 -0.009 0.000 0.264 366 G HA3 -0.227 3.728 3.960 -0.009 0.000 0.264 366 G C -0.030 174.988 174.900 0.197 0.000 0.975 366 G CA 0.086 45.349 45.100 0.272 0.000 0.642 366 G HN 0.647 nan 8.290 nan 0.000 0.536 367 Q N 0.964 120.815 119.800 0.086 0.000 2.261 367 Q HA 0.445 4.780 4.340 -0.009 0.000 0.252 367 Q C -2.273 173.672 176.000 -0.092 0.000 0.915 367 Q CA -1.976 53.816 55.803 -0.018 0.000 0.915 367 Q CB 1.457 30.182 28.738 -0.022 0.000 1.204 367 Q HN 0.342 nan 8.270 nan 0.000 0.421 368 P HA 0.092 nan 4.420 nan 0.000 0.276 368 P C -0.453 176.655 177.300 -0.319 0.000 1.230 368 P CA -0.293 62.521 63.100 -0.476 0.000 0.776 368 P CB 0.683 31.641 31.700 -1.237 0.000 0.888 369 V N 5.456 125.265 119.914 -0.175 0.000 2.387 369 V HA 0.147 4.261 4.120 -0.009 0.000 0.260 369 V C 1.206 177.333 176.094 0.054 0.000 1.054 369 V CA -0.228 62.049 62.300 -0.038 0.000 0.967 369 V CB -0.617 31.207 31.823 0.002 0.000 1.036 369 V HN 0.455 nan 8.190 nan 0.000 0.481 370 R N 2.927 123.489 120.500 0.104 0.000 2.490 370 R HA 0.242 4.577 4.340 -0.009 0.000 0.280 370 R C -0.153 176.269 176.300 0.203 0.000 1.077 370 R CA -0.500 55.747 56.100 0.245 0.000 1.065 370 R CB 0.630 31.087 30.300 0.262 0.000 1.003 370 R HN 0.601 nan 8.270 nan 0.000 0.470 371 D N 3.432 123.973 120.400 0.234 0.000 2.396 371 D HA 0.153 4.788 4.640 -0.009 0.000 0.225 371 D C -1.724 174.691 176.300 0.193 0.000 1.121 371 D CA -2.478 51.643 54.000 0.200 0.000 0.853 371 D CB 1.529 42.480 40.800 0.253 0.000 1.043 371 D HN 0.201 nan 8.370 nan 0.000 0.500 372 P HA -0.084 nan 4.420 nan 0.000 0.225 372 P C 0.934 178.242 177.300 0.013 0.000 1.148 372 P CA 0.574 63.721 63.100 0.079 0.000 0.779 372 P CB 0.298 32.017 31.700 0.033 0.000 0.780 373 E N -1.431 118.731 120.200 -0.063 0.000 2.409 373 E HA -0.150 4.194 4.350 -0.009 0.000 0.198 373 E C 0.243 176.551 176.600 -0.486 0.000 1.024 373 E CA 0.694 56.918 56.400 -0.293 0.000 0.861 373 E CB -0.104 29.335 29.700 -0.435 0.000 0.788 373 E HN 0.324 nan 8.360 nan 0.000 0.521 374 Y N -1.230 119.143 120.300 0.123 0.000 2.682 374 Y HA 0.344 4.889 4.550 -0.008 0.000 0.251 374 Y C 0.800 176.866 175.900 0.276 0.000 1.172 374 Y CA -0.210 57.976 58.100 0.142 0.000 1.186 374 Y CB 0.873 39.358 38.460 0.041 0.000 1.216 374 Y HN -0.042 nan 8.280 nan 0.000 0.540 375 G N 0.450 109.438 108.800 0.313 0.000 2.599 375 G HA2 0.426 4.381 3.960 -0.009 0.000 0.264 375 G HA3 0.426 4.381 3.960 -0.009 0.000 0.264 375 G C -0.011 174.918 174.900 0.047 0.000 1.200 375 G CA -0.127 45.116 45.100 0.238 0.000 0.896 375 G HN 0.133 nan 8.290 nan 0.000 0.536 376 T N -2.538 111.873 114.554 -0.238 0.000 2.932 376 T HA 0.818 5.163 4.350 -0.009 0.000 0.289 376 T C -0.315 174.344 174.700 -0.069 0.000 1.039 376 T CA -0.862 61.120 62.100 -0.197 0.000 1.024 376 T CB 2.070 70.560 68.868 -0.630 0.000 1.090 376 T HN 1.125 nan 8.240 nan 0.000 0.496 377 R N 1.079 121.636 120.500 0.095 0.000 2.753 377 R HA 0.407 4.742 4.340 -0.009 0.000 0.272 377 R C -0.880 175.519 176.300 0.165 0.000 1.034 377 R CA -1.140 55.018 56.100 0.097 0.000 0.869 377 R CB 0.693 31.017 30.300 0.041 0.000 1.264 377 R HN 0.473 nan 8.270 nan 0.000 0.481 378 M N 2.004 121.680 119.600 0.127 0.000 2.252 378 M HA 0.032 4.506 4.480 -0.009 0.000 0.329 378 M C -0.129 176.257 176.300 0.143 0.000 1.101 378 M CA 1.355 56.734 55.300 0.131 0.000 1.117 378 M CB -0.531 32.126 32.600 0.096 0.000 1.563 378 M HN 0.861 nan 8.290 nan 0.000 0.445 379 D N 0.674 121.160 120.400 0.145 0.000 2.981 379 D HA -0.221 4.413 4.640 -0.009 0.000 0.223 379 D C -0.318 176.095 176.300 0.187 0.000 1.151 379 D CA 1.155 55.235 54.000 0.134 0.000 0.827 379 D CB -1.608 39.252 40.800 0.100 0.000 1.101 379 D HN 0.808 nan 8.370 nan 0.000 0.426 380 H N -0.478 118.645 119.070 0.089 0.000 2.947 380 H HA 0.506 5.057 4.556 -0.008 0.000 0.354 380 H C -1.522 173.878 175.328 0.120 0.000 1.085 380 H CA -0.925 55.175 56.048 0.087 0.000 1.253 380 H CB 1.106 30.910 29.762 0.070 0.000 1.757 380 H HN -0.017 nan 8.280 nan 0.000 0.523 381 L N 4.878 125.890 121.223 -0.351 0.000 2.259 381 L HA 0.715 5.049 4.340 -0.009 0.000 0.288 381 L C -0.544 176.030 176.870 -0.494 0.000 1.051 381 L CA -0.225 54.464 54.840 -0.253 0.000 0.824 381 L CB 0.040 42.050 42.059 -0.080 0.000 1.206 381 L HN 0.771 nan 8.230 nan 0.000 0.429 382 A N 5.756 128.428 122.820 -0.247 0.000 2.366 382 A HA 0.588 4.903 4.320 -0.009 0.000 0.272 382 A C -0.108 177.543 177.584 0.112 0.000 1.135 382 A CA -0.399 51.613 52.037 -0.043 0.000 0.804 382 A CB 0.195 19.292 19.000 0.161 0.000 1.064 382 A HN 0.763 nan 8.150 nan 0.000 0.499 383 K N 1.218 121.701 120.400 0.138 0.000 2.328 383 K HA 0.404 4.719 4.320 -0.009 0.000 0.246 383 K C -0.946 175.824 176.600 0.284 0.000 0.955 383 K CA -0.888 55.519 56.287 0.201 0.000 0.817 383 K CB 1.446 34.029 32.500 0.139 0.000 1.208 383 K HN 0.729 nan 8.250 nan 0.000 0.432 384 D N 1.402 121.998 120.400 0.326 0.000 2.723 384 D HA -0.186 4.449 4.640 -0.009 0.000 0.236 384 D C -0.545 175.890 176.300 0.224 0.000 1.138 384 D CA 0.877 55.068 54.000 0.318 0.000 0.676 384 D CB -0.883 40.080 40.800 0.271 0.000 1.069 384 D HN 0.409 nan 8.370 nan 0.000 0.430 385 I N 0.596 121.277 120.570 0.184 0.000 2.441 385 I HA 0.105 4.270 4.170 -0.009 0.000 0.287 385 I C 0.793 176.826 176.117 -0.141 0.000 1.049 385 I CA -0.100 61.219 61.300 0.032 0.000 1.381 385 I CB 1.142 39.215 38.000 0.122 0.000 1.409 385 I HN 0.043 nan 8.210 nan 0.000 0.523 386 c N 7.475 125.885 118.600 -0.317 0.000 2.364 386 c HA 0.458 5.023 4.570 -0.009 0.000 0.324 386 c C -2.282 171.404 174.090 -0.673 0.000 1.234 386 c CA -1.453 54.622 56.329 -0.422 0.000 1.417 386 c CB 1.257 43.568 42.510 -0.331 0.000 2.101 386 c HN 0.466 nan 8.230 nan 0.000 0.466 387 P HA 0.233 nan 4.420 nan 0.000 0.276 387 P C 0.011 177.231 177.300 -0.133 0.000 1.244 387 P CA -0.024 62.691 63.100 -0.642 0.000 0.801 387 P CB 0.602 31.879 31.700 -0.704 0.000 1.006 388 S N 0.670 116.358 115.700 -0.020 0.000 2.606 388 S HA 0.210 4.675 4.470 -0.009 0.000 0.257 388 S C 1.474 176.228 174.600 0.256 0.000 1.327 388 S CA 0.200 58.459 58.200 0.099 0.000 0.984 388 S CB -0.203 63.019 63.200 0.037 0.000 0.941 388 S HN 0.479 nan 8.310 nan 0.000 0.576 389 A N 0.903 123.896 122.820 0.288 0.000 2.019 389 A HA -0.038 4.277 4.320 -0.009 0.000 0.219 389 A C 2.182 180.034 177.584 0.446 0.000 1.164 389 A CA 1.494 53.752 52.037 0.369 0.000 0.644 389 A CB -0.966 18.302 19.000 0.446 0.000 0.805 389 A HN 0.861 nan 8.150 nan 0.000 0.449 390 M N -0.826 118.912 119.600 0.230 0.000 2.549 390 M HA 0.130 4.605 4.480 -0.009 0.000 0.260 390 M C 1.145 177.676 176.300 0.385 0.000 1.076 390 M CA 0.782 56.226 55.300 0.240 0.000 1.090 390 M CB -0.590 32.016 32.600 0.010 0.000 1.418 390 M HN 0.603 nan 8.290 nan 0.000 0.486 391 G N -0.578 108.411 108.800 0.314 0.000 2.758 391 G HA2 -0.248 3.707 3.960 -0.009 0.000 0.686 391 G HA3 -0.248 3.707 3.960 -0.009 0.000 0.686 391 G C -0.497 174.570 174.900 0.277 0.000 1.389 391 G CA -0.807 44.427 45.100 0.224 0.000 0.845 391 G HN 0.233 nan 8.290 nan 0.000 0.572 392 Y N 0.985 121.267 120.300 -0.030 0.000 2.529 392 Y HA 0.249 4.793 4.550 -0.009 0.000 0.290 392 Y C 1.485 177.408 175.900 0.038 0.000 1.177 392 Y CA 0.839 58.932 58.100 -0.012 0.000 1.305 392 Y CB 0.037 38.451 38.460 -0.078 0.000 1.047 392 Y HN 0.681 nan 8.280 nan 0.000 0.522 393 H N -0.827 118.289 119.070 0.075 0.000 3.029 393 H HA 0.273 4.825 4.556 -0.008 0.000 0.358 393 H C -1.146 174.149 175.328 -0.055 0.000 1.129 393 H CA -0.474 55.568 56.048 -0.010 0.000 1.230 393 H CB 1.782 31.512 29.762 -0.053 0.000 1.827 393 H HN 0.158 nan 8.280 nan 0.000 0.530 394 N N 0.497 119.148 118.700 -0.081 0.000 3.384 394 N HA 0.030 4.765 4.740 -0.009 0.000 0.352 394 N C 0.630 176.141 175.510 0.001 0.000 1.466 394 N CA -0.119 52.848 53.050 -0.139 0.000 0.629 394 N CB 0.897 39.005 38.487 -0.633 0.000 1.810 394 N HN 0.571 nan 8.380 nan 0.000 0.575 395 Q N -0.282 119.498 119.800 -0.033 0.000 2.515 395 Q HA 0.245 4.579 4.340 -0.009 0.000 0.212 395 Q C 0.286 176.570 176.000 0.473 0.000 0.970 395 Q CA 0.192 56.147 55.803 0.253 0.000 0.941 395 Q CB -0.443 28.528 28.738 0.389 0.000 0.998 395 Q HN 0.391 nan 8.270 nan 0.000 0.518 396 G N 0.483 109.435 108.800 0.253 0.000 2.398 396 G HA2 0.048 4.003 3.960 -0.009 0.000 0.246 396 G HA3 0.048 4.003 3.960 -0.009 0.000 0.246 396 G C -1.100 174.015 174.900 0.358 0.000 1.289 396 G CA -0.423 44.888 45.100 0.351 0.000 0.869 396 G HN 0.367 nan 8.290 nan 0.000 0.543 397 H N 2.422 121.560 119.070 0.114 0.000 2.846 397 H HA 0.199 4.749 4.556 -0.009 0.000 0.278 397 H C -0.202 175.084 175.328 -0.071 0.000 1.117 397 H CA -0.419 55.449 56.048 -0.300 0.000 1.406 397 H CB 0.589 29.752 29.762 -0.999 0.000 1.445 397 H HN 0.436 nan 8.280 nan 0.000 0.469 398 D N 1.685 122.186 120.400 0.168 0.000 2.440 398 D HA 0.172 4.807 4.640 -0.009 0.000 0.269 398 D C 0.288 176.810 176.300 0.370 0.000 1.249 398 D CA -0.170 54.004 54.000 0.290 0.000 1.055 398 D CB 0.971 41.933 40.800 0.270 0.000 1.104 398 D HN 0.615 nan 8.370 nan 0.000 0.561 399 S N -1.273 114.673 115.700 0.411 0.000 2.627 399 S HA 0.605 5.070 4.470 -0.009 0.000 0.283 399 S C -1.528 173.344 174.600 0.453 0.000 1.127 399 S CA -0.892 57.577 58.200 0.448 0.000 0.863 399 S CB 1.824 65.309 63.200 0.475 0.000 1.121 399 S HN 0.455 nan 8.310 nan 0.000 0.479 400 Y N 1.178 121.597 120.300 0.199 0.000 2.386 400 Y HA 0.506 5.050 4.550 -0.009 0.000 0.334 400 Y C -1.538 174.270 175.900 -0.152 0.000 1.002 400 Y CA -0.803 57.209 58.100 -0.148 0.000 1.068 400 Y CB 1.727 39.972 38.460 -0.359 0.000 1.203 400 Y HN 0.870 nan 8.280 nan 0.000 0.443 401 D N 8.339 128.285 120.400 -0.757 0.000 2.380 401 D HA 0.298 4.933 4.640 -0.009 0.000 0.230 401 D C -2.151 173.353 176.300 -1.328 0.000 1.154 401 D CA -2.401 51.033 54.000 -0.943 0.000 0.859 401 D CB 2.047 42.720 40.800 -0.211 0.000 1.045 401 D HN 0.369 nan 8.370 nan 0.000 0.495 402 P HA -0.078 nan 4.420 nan 0.000 0.221 402 P C 1.103 178.114 177.300 -0.483 0.000 1.150 402 P CA 0.876 63.510 63.100 -0.777 0.000 0.800 402 P CB 0.443 31.908 31.700 -0.391 0.000 0.787 403 K N 0.166 120.309 120.400 -0.428 0.000 2.116 403 K HA 0.008 4.323 4.320 -0.009 0.000 0.203 403 K C 2.021 178.494 176.600 -0.211 0.000 1.052 403 K CA 1.121 57.274 56.287 -0.225 0.000 0.952 403 K CB -0.178 32.246 32.500 -0.127 0.000 0.729 403 K HN -0.114 nan 8.250 nan 0.000 0.446 404 R N 0.603 120.949 120.500 -0.256 0.000 2.240 404 R HA 0.073 4.408 4.340 -0.009 0.000 0.203 404 R C -0.261 175.883 176.300 -0.260 0.000 1.011 404 R CA 0.698 56.685 56.100 -0.189 0.000 1.007 404 R CB 0.007 30.246 30.300 -0.101 0.000 0.911 404 R HN 0.278 nan 8.270 nan 0.000 0.468 405 E N 0.473 120.430 120.200 -0.405 0.000 2.389 405 E HA -0.212 4.133 4.350 -0.009 0.000 0.243 405 E C -1.085 175.311 176.600 -0.341 0.000 1.154 405 E CA 0.306 56.514 56.400 -0.321 0.000 0.723 405 E CB -1.415 28.215 29.700 -0.115 0.000 1.261 405 E HN 0.325 nan 8.360 nan 0.000 0.390 406 L N 0.642 121.505 121.223 -0.601 0.000 2.362 406 L HA 0.540 4.875 4.340 -0.009 0.000 0.275 406 L C 0.006 176.391 176.870 -0.809 0.000 0.998 406 L CA -0.913 53.557 54.840 -0.617 0.000 0.820 406 L CB 0.957 42.608 42.059 -0.680 0.000 1.270 406 L HN -0.045 nan 8.230 nan 0.000 0.415 407 F N 2.323 122.089 119.950 -0.306 0.000 2.404 407 F HA 0.377 4.898 4.527 -0.009 0.000 0.345 407 F C -0.147 175.416 175.800 -0.395 0.000 1.110 407 F CA -0.208 57.694 58.000 -0.163 0.000 1.130 407 F CB 0.707 39.749 39.000 0.071 0.000 1.129 407 F HN 0.153 nan 8.300 nan 0.000 0.500 408 F N 4.116 124.198 119.950 0.221 0.000 2.332 408 F HA 0.477 4.999 4.527 -0.008 0.000 0.368 408 F C -0.081 175.809 175.800 0.149 0.000 1.110 408 F CA -0.730 57.336 58.000 0.110 0.000 1.087 408 F CB 0.740 39.827 39.000 0.146 0.000 1.235 408 F HN 0.240 nan 8.300 nan 0.000 0.470 409 M N 2.659 122.391 119.600 0.221 0.000 2.227 409 M HA 0.469 4.944 4.480 -0.009 0.000 0.335 409 M C 0.371 176.737 176.300 0.110 0.000 1.053 409 M CA -0.612 54.810 55.300 0.204 0.000 0.973 409 M CB 1.941 34.645 32.600 0.174 0.000 1.623 409 M HN 0.687 nan 8.290 nan 0.000 0.434 410 G N 4.350 113.198 108.800 0.081 0.000 2.327 410 G HA2 0.636 4.591 3.960 -0.009 0.000 0.302 410 G HA3 0.636 4.591 3.960 -0.009 0.000 0.302 410 G C -0.733 174.052 174.900 -0.191 0.000 1.113 410 G CA -0.324 44.756 45.100 -0.033 0.000 0.921 410 G HN 0.662 nan 8.290 nan 0.000 0.425 411 I N 1.977 122.487 120.570 -0.100 0.000 2.693 411 I HA 0.333 4.498 4.170 -0.009 0.000 0.303 411 I C -0.666 175.441 176.117 -0.017 0.000 1.025 411 I CA -1.211 60.031 61.300 -0.097 0.000 1.086 411 I CB 2.319 40.274 38.000 -0.075 0.000 1.268 411 I HN 0.327 nan 8.210 nan 0.000 0.440 412 N N 2.255 120.965 118.700 0.017 0.000 2.417 412 N HA 0.309 5.044 4.740 -0.009 0.000 0.300 412 N C -0.978 174.504 175.510 -0.048 0.000 1.102 412 N CA -0.553 52.569 53.050 0.120 0.000 0.886 412 N CB 1.252 39.906 38.487 0.278 0.000 1.203 412 N HN 0.510 nan 8.380 nan 0.000 0.496 413 H N 0.866 119.851 119.070 -0.141 0.000 2.423 413 H HA 0.535 5.085 4.556 -0.009 0.000 0.237 413 H C -1.184 174.111 175.328 -0.055 0.000 1.391 413 H CA -0.283 55.593 56.048 -0.287 0.000 1.453 413 H CB -0.389 29.217 29.762 -0.261 0.000 1.484 413 H HN 0.439 nan 8.280 nan 0.000 0.505 414 I N 2.738 123.299 120.570 -0.015 0.000 2.534 414 I HA 0.309 4.474 4.170 -0.009 0.000 0.288 414 I C -0.463 175.636 176.117 -0.029 0.000 1.077 414 I CA -0.601 60.685 61.300 -0.023 0.000 1.051 414 I CB 1.651 39.682 38.000 0.052 0.000 1.234 414 I HN 0.406 nan 8.210 nan 0.000 0.425 415 c N 5.855 124.322 118.600 -0.221 0.000 2.531 415 c HA 0.882 5.447 4.570 -0.009 0.000 0.369 415 c C -0.020 173.693 174.090 -0.627 0.000 1.258 415 c CA -0.574 55.577 56.329 -0.297 0.000 1.876 415 c CB 1.763 44.183 42.510 -0.149 0.000 2.256 415 c HN 0.890 nan 8.230 nan 0.000 0.510 416 M N 0.356 119.720 119.600 -0.392 0.000 2.644 416 M HA 0.610 5.085 4.480 -0.009 0.000 0.273 416 M C -2.353 174.030 176.300 0.138 0.000 1.253 416 M CA -0.306 54.856 55.300 -0.230 0.000 0.852 416 M CB 1.982 34.608 32.600 0.044 0.000 1.708 416 M HN 0.398 nan 8.290 nan 0.000 0.471 417 D N 1.408 121.970 120.400 0.270 0.000 2.198 417 D HA 0.591 5.226 4.640 -0.009 0.000 0.247 417 D C -1.684 174.837 176.300 0.367 0.000 1.010 417 D CA 0.328 54.517 54.000 0.314 0.000 0.880 417 D CB 2.109 43.083 40.800 0.291 0.000 1.209 417 D HN 0.665 nan 8.370 nan 0.000 0.451 418 W N 1.892 123.266 121.300 0.123 0.000 3.259 418 W HA 0.356 5.010 4.660 -0.009 0.000 0.331 418 W C -1.718 174.855 176.519 0.089 0.000 1.144 418 W CA -0.663 56.757 57.345 0.126 0.000 1.227 418 W CB 1.293 30.834 29.460 0.135 0.000 1.371 418 W HN 0.437 nan 8.180 nan 0.000 0.491 419 E N 7.497 127.838 120.200 0.236 0.000 2.263 419 E HA 0.512 4.856 4.350 -0.009 0.000 0.268 419 E C -2.517 174.157 176.600 0.123 0.000 0.884 419 E CA -2.022 54.517 56.400 0.231 0.000 0.766 419 E CB 3.085 32.872 29.700 0.145 0.000 1.196 419 E HN -0.028 nan 8.360 nan 0.000 0.416 420 P HA 0.333 nan 4.420 nan 0.000 0.278 420 P C -1.070 176.327 177.300 0.162 0.000 1.266 420 P CA -0.324 62.830 63.100 0.089 0.000 0.807 420 P CB 0.371 32.165 31.700 0.157 0.000 1.094 421 F N -2.196 117.752 119.950 -0.002 0.000 2.631 421 F HA 0.583 5.104 4.527 -0.009 0.000 0.308 421 F C -0.726 175.080 175.800 0.010 0.000 1.097 421 F CA -1.567 56.435 58.000 0.003 0.000 0.952 421 F CB 0.780 39.769 39.000 -0.019 0.000 1.307 421 F HN -0.047 nan 8.300 nan 0.000 0.450 422 M N 4.272 123.982 119.600 0.184 0.000 2.233 422 M HA 0.609 5.084 4.480 -0.009 0.000 0.350 422 M C -0.417 175.986 176.300 0.171 0.000 1.176 422 M CA -0.371 54.996 55.300 0.111 0.000 1.150 422 M CB 0.904 33.574 32.600 0.117 0.000 1.530 422 M HN 0.882 nan 8.290 nan 0.000 0.459 423 L N 1.770 123.067 121.223 0.123 0.000 2.582 423 L HA 0.824 5.159 4.340 -0.009 0.000 0.257 423 L C -2.866 174.143 176.870 0.232 0.000 0.974 423 L CA -1.570 53.379 54.840 0.182 0.000 0.851 423 L CB 1.988 44.151 42.059 0.174 0.000 1.424 423 L HN 0.426 nan 8.230 nan 0.000 0.412 424 P HA 0.259 nan 4.420 nan 0.000 0.278 424 P C -1.758 175.654 177.300 0.186 0.000 1.258 424 P CA -0.163 63.047 63.100 0.184 0.000 0.811 424 P CB 0.859 32.610 31.700 0.086 0.000 1.063 425 Y N 1.260 121.483 120.300 -0.129 0.000 2.341 425 Y HA 0.416 4.961 4.550 -0.009 0.000 0.340 425 Y C 0.072 175.815 175.900 -0.261 0.000 0.997 425 Y CA -0.353 57.454 58.100 -0.489 0.000 1.149 425 Y CB 0.956 38.889 38.460 -0.879 0.000 1.171 425 Y HN 0.284 nan 8.280 nan 0.000 0.494 426 K N 5.732 125.608 120.400 -0.874 0.000 2.579 426 K HA 0.706 5.021 4.320 -0.009 0.000 0.250 426 K C -1.133 174.929 176.600 -0.897 0.000 0.952 426 K CA -0.759 55.105 56.287 -0.704 0.000 0.857 426 K CB 0.975 33.285 32.500 -0.318 0.000 1.123 426 K HN 0.839 nan 8.250 nan 0.000 0.433 427 A N 2.582 124.883 122.820 -0.866 0.000 2.567 427 A HA 0.385 4.700 4.320 -0.009 0.000 0.240 427 A C 1.235 178.638 177.584 -0.303 0.000 1.053 427 A CA 1.317 53.041 52.037 -0.522 0.000 0.755 427 A CB -0.558 18.328 19.000 -0.190 0.000 0.978 427 A HN 1.263 nan 8.150 nan 0.000 0.507 428 G N 1.079 109.736 108.800 -0.239 0.000 2.213 428 G HA2 -0.168 3.787 3.960 -0.009 0.000 0.226 428 G HA3 -0.168 3.787 3.960 -0.009 0.000 0.226 428 G C 0.159 174.935 174.900 -0.207 0.000 0.992 428 G CA 0.335 45.323 45.100 -0.187 0.000 0.632 428 G HN 0.870 nan 8.290 nan 0.000 0.511 429 Q N -0.349 119.314 119.800 -0.229 0.000 2.248 429 Q HA 0.686 5.021 4.340 -0.009 0.000 0.263 429 Q C -0.027 175.896 176.000 -0.129 0.000 1.007 429 Q CA -0.906 54.810 55.803 -0.146 0.000 0.877 429 Q CB 1.034 29.709 28.738 -0.105 0.000 1.315 429 Q HN 0.190 nan 8.270 nan 0.000 0.454 430 F N 1.040 120.967 119.950 -0.038 0.000 2.553 430 F HA 0.008 4.529 4.527 -0.010 0.000 0.356 430 F C 0.691 176.554 175.800 0.104 0.000 1.142 430 F CA 0.514 58.511 58.000 -0.006 0.000 1.322 430 F CB 0.292 39.248 39.000 -0.073 0.000 1.126 430 F HN 0.392 nan 8.300 nan 0.000 0.599 431 F N 3.683 123.690 119.950 0.095 0.000 2.593 431 F HA 0.388 4.910 4.527 -0.009 0.000 0.336 431 F C -0.365 175.413 175.800 -0.037 0.000 1.491 431 F CA -0.583 57.450 58.000 0.056 0.000 1.114 431 F CB -0.340 38.755 39.000 0.158 0.000 1.468 431 F HN 0.177 nan 8.300 nan 0.000 0.579 432 V N 1.031 120.792 119.914 -0.255 0.000 2.423 432 V HA 0.332 4.447 4.120 -0.009 0.000 0.233 432 V C 1.726 177.437 176.094 -0.638 0.000 1.067 432 V CA 1.061 62.991 62.300 -0.616 0.000 1.073 432 V CB -0.900 30.448 31.823 -0.792 0.000 0.715 432 V HN 0.697 nan 8.190 nan 0.000 0.485 433 G N 0.308 108.654 108.800 -0.757 0.000 2.182 433 G HA2 0.138 4.093 3.960 -0.009 0.000 0.248 433 G HA3 0.138 4.093 3.960 -0.009 0.000 0.248 433 G C -0.067 174.191 174.900 -1.069 0.000 1.042 433 G CA 0.433 44.783 45.100 -1.250 0.000 0.775 433 G HN 1.379 nan 8.290 nan 0.000 0.501 434 A N -1.260 121.134 122.820 -0.710 0.000 2.594 434 A HA 0.918 5.233 4.320 -0.009 0.000 0.295 434 A C -0.285 177.197 177.584 -0.170 0.000 1.071 434 A CA 0.220 51.994 52.037 -0.438 0.000 0.685 434 A CB 1.496 20.000 19.000 -0.828 0.000 1.285 434 A HN 0.906 nan 8.150 nan 0.000 0.405 435 T N 1.596 116.090 114.554 -0.100 0.000 2.792 435 T HA 0.622 4.967 4.350 -0.009 0.000 0.280 435 T C -0.921 173.747 174.700 -0.053 0.000 0.990 435 T CA -0.133 61.949 62.100 -0.030 0.000 0.960 435 T CB 0.656 69.546 68.868 0.036 0.000 0.939 435 T HN 0.409 nan 8.240 nan 0.000 0.439 436 L N 3.308 124.543 121.223 0.020 0.000 2.341 436 L HA 0.656 4.991 4.340 -0.009 0.000 0.267 436 L C -0.143 176.817 176.870 0.150 0.000 1.009 436 L CA -0.748 54.164 54.840 0.119 0.000 0.819 436 L CB 1.974 44.148 42.059 0.192 0.000 1.323 436 L HN 0.524 nan 8.230 nan 0.000 0.425 437 N N 1.888 120.703 118.700 0.192 0.000 2.399 437 N HA 0.709 5.444 4.740 -0.009 0.000 0.284 437 N C -1.512 174.114 175.510 0.193 0.000 1.025 437 N CA -0.299 52.884 53.050 0.222 0.000 0.885 437 N CB 1.225 39.873 38.487 0.268 0.000 1.339 437 N HN 0.501 nan 8.380 nan 0.000 0.487 438 M N 3.049 122.739 119.600 0.149 0.000 2.535 438 M HA 0.492 4.967 4.480 -0.009 0.000 0.314 438 M C -1.377 174.946 176.300 0.040 0.000 1.153 438 M CA -0.830 54.417 55.300 -0.089 0.000 0.924 438 M CB 1.958 34.535 32.600 -0.039 0.000 1.710 438 M HN 0.624 nan 8.290 nan 0.000 0.451 439 Y N -0.770 119.545 120.300 0.025 0.000 2.713 439 Y HA 0.681 5.226 4.550 -0.009 0.000 0.335 439 Y C -3.169 172.609 175.900 -0.203 0.000 1.222 439 Y CA -2.803 55.212 58.100 -0.140 0.000 1.061 439 Y CB -0.220 38.127 38.460 -0.188 0.000 1.314 439 Y HN 0.376 nan 8.280 nan 0.000 0.453 440 P HA 0.163 nan 4.420 nan 0.000 0.267 440 P C 0.325 177.604 177.300 -0.036 0.000 1.200 440 P CA 0.583 63.627 63.100 -0.093 0.000 0.772 440 P CB 0.651 32.275 31.700 -0.127 0.000 0.855 441 G N 2.749 111.423 108.800 -0.210 0.000 2.653 441 G HA2 0.150 4.105 3.960 -0.009 0.000 0.265 441 G HA3 0.150 4.105 3.960 -0.009 0.000 0.265 441 G C -1.630 173.242 174.900 -0.046 0.000 1.237 441 G CA -0.980 43.874 45.100 -0.410 0.000 0.946 441 G HN 0.323 nan 8.290 nan 0.000 0.522 442 P HA -0.004 nan 4.420 nan 0.000 0.223 442 P C 1.277 178.677 177.300 0.167 0.000 1.144 442 P CA 1.167 64.335 63.100 0.114 0.000 0.783 442 P CB 0.203 31.954 31.700 0.085 0.000 0.771 443 K N -1.255 119.345 120.400 0.334 0.000 2.404 443 K HA 0.200 4.515 4.320 -0.009 0.000 0.194 443 K C 1.364 177.964 176.600 -0.000 0.000 1.023 443 K CA -0.018 56.298 56.287 0.049 0.000 1.094 443 K CB 0.202 32.581 32.500 -0.201 0.000 0.841 443 K HN 0.131 nan 8.250 nan 0.000 0.523 444 G N 0.555 109.415 108.800 0.100 0.000 2.671 444 G HA2 0.043 3.997 3.960 -0.009 0.000 0.275 444 G HA3 0.043 3.997 3.960 -0.009 0.000 0.275 444 G C -1.136 173.756 174.900 -0.013 0.000 1.368 444 G CA -0.323 44.793 45.100 0.026 0.000 1.044 444 G HN -0.003 nan 8.290 nan 0.000 0.543 445 D N -0.718 119.653 120.400 -0.049 0.000 2.485 445 D HA 0.166 4.801 4.640 -0.009 0.000 0.229 445 D C 1.389 177.627 176.300 -0.103 0.000 1.101 445 D CA -0.661 53.305 54.000 -0.056 0.000 0.906 445 D CB 1.108 41.884 40.800 -0.041 0.000 1.019 445 D HN 0.389 nan 8.370 nan 0.000 0.516 446 R N 2.461 122.889 120.500 -0.120 0.000 2.280 446 R HA -0.016 4.319 4.340 -0.009 0.000 0.207 446 R C 1.003 177.179 176.300 -0.207 0.000 1.043 446 R CA 1.413 57.373 56.100 -0.234 0.000 1.006 446 R CB 0.131 30.323 30.300 -0.181 0.000 0.885 446 R HN 0.358 nan 8.270 nan 0.000 0.467 447 Q N -0.977 118.793 119.800 -0.050 0.000 2.392 447 Q HA 0.071 4.406 4.340 -0.009 0.000 0.219 447 Q C 0.869 176.973 176.000 0.173 0.000 0.895 447 Q CA 0.570 56.419 55.803 0.076 0.000 0.929 447 Q CB 0.287 29.054 28.738 0.048 0.000 1.077 447 Q HN 0.285 nan 8.270 nan 0.000 0.532 448 N N -0.057 118.714 118.700 0.119 0.000 2.353 448 N HA -0.080 4.655 4.740 -0.009 0.000 0.185 448 N C -0.855 174.808 175.510 0.255 0.000 1.098 448 N CA 0.032 53.178 53.050 0.160 0.000 0.872 448 N CB 0.094 38.633 38.487 0.087 0.000 0.970 448 N HN 0.083 nan 8.380 nan 0.000 0.467 449 Y N -0.164 120.148 120.300 0.020 0.000 3.305 449 Y HA -0.261 4.283 4.550 -0.009 0.000 0.209 449 Y C -0.419 175.475 175.900 -0.010 0.000 1.354 449 Y CA 0.598 58.709 58.100 0.018 0.000 1.392 449 Y CB -1.854 36.633 38.460 0.045 0.000 1.446 449 Y HN 0.232 nan 8.280 nan 0.000 0.553 450 E N -0.646 119.541 120.200 -0.022 0.000 2.416 450 E HA 0.650 4.995 4.350 -0.009 0.000 0.273 450 E C 0.611 177.116 176.600 -0.159 0.000 0.935 450 E CA -0.733 55.571 56.400 -0.160 0.000 0.784 450 E CB 2.189 31.780 29.700 -0.181 0.000 1.301 450 E HN 0.331 nan 8.360 nan 0.000 0.454 451 G N 1.117 109.794 108.800 -0.205 0.000 2.303 451 G HA2 -0.216 3.738 3.960 -0.009 0.000 0.260 451 G HA3 -0.216 3.738 3.960 -0.009 0.000 0.260 451 G C 0.115 174.990 174.900 -0.042 0.000 1.106 451 G CA 0.045 45.072 45.100 -0.120 0.000 0.900 451 G HN 0.342 nan 8.290 nan 0.000 0.495 452 L N -0.151 121.055 121.223 -0.028 0.000 2.667 452 L HA 0.531 4.866 4.340 -0.009 0.000 0.232 452 L C 1.504 178.463 176.870 0.147 0.000 1.138 452 L CA 0.766 55.643 54.840 0.062 0.000 0.921 452 L CB 0.581 42.658 42.059 0.029 0.000 1.180 452 L HN 0.556 nan 8.230 nan 0.000 0.487 453 G N -0.939 107.917 108.800 0.094 0.000 2.694 453 G HA2 0.747 4.702 3.960 -0.009 0.000 0.290 453 G HA3 0.747 4.702 3.960 -0.009 0.000 0.290 453 G C -1.512 173.383 174.900 -0.009 0.000 1.386 453 G CA -0.284 44.873 45.100 0.095 0.000 0.872 453 G HN -0.018 nan 8.290 nan 0.000 0.475 454 Q N -0.850 118.935 119.800 -0.025 0.000 2.418 454 Q HA 0.556 4.891 4.340 -0.009 0.000 0.282 454 Q C -1.540 174.435 176.000 -0.041 0.000 1.044 454 Q CA -0.716 55.046 55.803 -0.068 0.000 0.813 454 Q CB 3.438 32.083 28.738 -0.155 0.000 1.428 454 Q HN 0.580 nan 8.270 nan 0.000 0.402 455 I N 0.812 121.373 120.570 -0.015 0.000 2.498 455 I HA 0.527 4.692 4.170 -0.009 0.000 0.290 455 I C -1.684 174.477 176.117 0.073 0.000 1.032 455 I CA -0.421 60.875 61.300 -0.006 0.000 1.073 455 I CB 1.221 39.141 38.000 -0.134 0.000 1.251 455 I HN 0.501 nan 8.210 nan 0.000 0.426 456 K N 5.774 126.146 120.400 -0.047 0.000 2.477 456 K HA 0.784 5.099 4.320 -0.009 0.000 0.255 456 K C -1.379 174.995 176.600 -0.376 0.000 0.952 456 K CA -0.949 55.234 56.287 -0.172 0.000 0.826 456 K CB 2.280 34.750 32.500 -0.051 0.000 1.331 456 K HN 0.574 nan 8.250 nan 0.000 0.437 457 A N 1.803 124.215 122.820 -0.681 0.000 2.303 457 A HA 0.546 4.861 4.320 -0.009 0.000 0.320 457 A C -1.780 175.672 177.584 -0.220 0.000 1.192 457 A CA -0.412 51.248 52.037 -0.629 0.000 0.821 457 A CB 0.397 18.723 19.000 -1.125 0.000 1.188 457 A HN 0.677 nan 8.150 nan 0.000 0.492 458 Y N 3.057 123.166 120.300 -0.319 0.000 2.442 458 Y HA 0.457 5.002 4.550 -0.008 0.000 0.344 458 Y C -0.678 175.118 175.900 -0.174 0.000 0.976 458 Y CA -1.220 56.687 58.100 -0.321 0.000 1.040 458 Y CB 1.671 39.953 38.460 -0.297 0.000 1.228 458 Y HN 0.678 nan 8.280 nan 0.000 0.451 459 N N 3.975 122.242 118.700 -0.722 0.000 2.425 459 N HA 0.337 5.072 4.740 -0.009 0.000 0.268 459 N C 0.075 174.966 175.510 -1.031 0.000 0.991 459 N CA 0.517 53.198 53.050 -0.615 0.000 0.931 459 N CB 2.062 40.329 38.487 -0.366 0.000 1.130 459 N HN 0.932 nan 8.380 nan 0.000 0.493 460 A N 4.408 126.861 122.820 -0.612 0.000 2.168 460 A HA 0.004 4.319 4.320 -0.009 0.000 0.215 460 A C 1.656 179.065 177.584 -0.292 0.000 1.152 460 A CA 0.679 52.418 52.037 -0.498 0.000 0.716 460 A CB -0.089 18.817 19.000 -0.156 0.000 0.794 460 A HN 0.695 nan 8.150 nan 0.000 0.465 461 I N -0.415 120.010 120.570 -0.241 0.000 2.729 461 I HA -0.070 4.095 4.170 -0.009 0.000 0.256 461 I C 2.612 178.634 176.117 -0.160 0.000 1.115 461 I CA 2.030 63.236 61.300 -0.157 0.000 1.446 461 I CB -1.624 36.308 38.000 -0.114 0.000 1.176 461 I HN 0.452 nan 8.210 nan 0.000 0.446 462 T N -1.387 113.053 114.554 -0.189 0.000 2.985 462 T HA 0.119 4.464 4.350 -0.009 0.000 0.266 462 T C 1.725 176.326 174.700 -0.165 0.000 1.076 462 T CA 0.982 62.991 62.100 -0.152 0.000 1.135 462 T CB -0.173 68.612 68.868 -0.138 0.000 0.890 462 T HN 0.475 nan 8.240 nan 0.000 0.480 463 G N 1.535 110.168 108.800 -0.279 0.000 2.184 463 G HA2 -0.213 3.741 3.960 -0.009 0.000 0.264 463 G HA3 -0.213 3.741 3.960 -0.009 0.000 0.264 463 G C -0.336 174.441 174.900 -0.205 0.000 0.975 463 G CA 0.126 45.099 45.100 -0.211 0.000 0.642 463 G HN 0.609 nan 8.290 nan 0.000 0.536 464 D N -0.018 120.244 120.400 -0.229 0.000 2.350 464 D HA 0.415 5.050 4.640 -0.009 0.000 0.249 464 D C 0.120 176.296 176.300 -0.207 0.000 1.119 464 D CA 0.141 54.063 54.000 -0.130 0.000 0.886 464 D CB 0.396 41.150 40.800 -0.077 0.000 1.195 464 D HN 0.271 nan 8.370 nan 0.000 0.437 465 Y N 1.519 121.846 120.300 0.046 0.000 2.383 465 Y HA 0.064 4.609 4.550 -0.009 0.000 0.344 465 Y C 1.533 177.431 175.900 -0.003 0.000 0.986 465 Y CA -0.459 57.657 58.100 0.026 0.000 1.175 465 Y CB 1.347 39.825 38.460 0.031 0.000 1.152 465 Y HN 0.233 nan 8.280 nan 0.000 0.511 466 K N 4.456 124.885 120.400 0.048 0.000 2.057 466 K HA -0.045 4.270 4.320 -0.009 0.000 0.206 466 K C -0.507 176.249 176.600 0.260 0.000 1.050 466 K CA 1.212 57.555 56.287 0.093 0.000 0.935 466 K CB 0.228 32.755 32.500 0.045 0.000 0.715 466 K HN 0.715 nan 8.250 nan 0.000 0.439 467 W N -0.977 120.418 121.300 0.158 0.000 3.146 467 W HA 0.500 5.154 4.660 -0.010 0.000 0.319 467 W C -1.657 174.928 176.519 0.110 0.000 1.258 467 W CA -0.720 56.696 57.345 0.118 0.000 1.189 467 W CB 0.652 30.174 29.460 0.104 0.000 1.412 467 W HN -0.184 nan 8.180 nan 0.000 0.567 468 E N 2.010 122.457 120.200 0.411 0.000 2.290 468 E HA 0.411 4.756 4.350 -0.009 0.000 0.274 468 E C -0.929 175.795 176.600 0.206 0.000 0.889 468 E CA -1.005 55.528 56.400 0.222 0.000 0.760 468 E CB 2.916 32.621 29.700 0.009 0.000 1.206 468 E HN 0.114 nan 8.360 nan 0.000 0.419 469 K N 2.648 123.155 120.400 0.179 0.000 2.482 469 K HA 0.455 4.770 4.320 -0.009 0.000 0.251 469 K C -0.545 176.065 176.600 0.017 0.000 0.936 469 K CA -0.899 55.444 56.287 0.094 0.000 0.791 469 K CB 1.911 34.484 32.500 0.122 0.000 1.213 469 K HN 0.462 nan 8.250 nan 0.000 0.428 470 M N 1.550 121.129 119.600 -0.033 0.000 2.241 470 M HA 0.252 4.727 4.480 -0.009 0.000 0.335 470 M C 0.304 176.587 176.300 -0.029 0.000 1.122 470 M CA 0.279 55.538 55.300 -0.068 0.000 1.164 470 M CB 0.324 32.862 32.600 -0.102 0.000 1.459 470 M HN 0.353 nan 8.290 nan 0.000 0.461 471 E N 0.719 120.904 120.200 -0.026 0.000 2.317 471 E HA 0.295 4.640 4.350 -0.009 0.000 0.270 471 E C 0.369 176.934 176.600 -0.058 0.000 0.885 471 E CA -0.437 55.968 56.400 0.010 0.000 0.760 471 E CB 2.505 32.270 29.700 0.108 0.000 1.227 471 E HN 0.585 nan 8.360 nan 0.000 0.434 472 R N 1.563 121.981 120.500 -0.137 0.000 2.096 472 R HA -0.098 4.237 4.340 -0.009 0.000 0.240 472 R C -0.011 175.984 176.300 -0.507 0.000 1.139 472 R CA 1.611 57.476 56.100 -0.391 0.000 0.952 472 R CB 0.140 30.093 30.300 -0.578 0.000 0.854 472 R HN 0.225 nan 8.270 nan 0.000 0.436 473 F N -0.833 119.164 119.950 0.078 0.000 2.598 473 F HA 0.509 5.034 4.527 -0.003 0.000 0.327 473 F C 0.167 176.110 175.800 0.240 0.000 1.057 473 F CA -1.144 56.964 58.000 0.181 0.000 0.957 473 F CB 1.086 40.229 39.000 0.239 0.000 1.278 473 F HN 0.029 nan 8.300 nan 0.000 0.484 474 A N 0.757 123.917 122.820 0.566 0.000 2.603 474 A HA 0.276 4.591 4.320 -0.009 0.000 0.235 474 A C -0.304 177.552 177.584 0.453 0.000 1.035 474 A CA -0.207 52.124 52.037 0.491 0.000 0.755 474 A CB -0.415 18.989 19.000 0.673 0.000 0.954 474 A HN 0.537 nan 8.150 nan 0.000 0.511 475 V N 5.376 125.490 119.914 0.334 0.000 2.276 475 V HA -0.007 4.108 4.120 -0.009 0.000 0.249 475 V C 0.966 177.257 176.094 0.327 0.000 1.160 475 V CA -0.168 62.322 62.300 0.316 0.000 1.042 475 V CB -0.369 31.560 31.823 0.177 0.000 1.224 475 V HN 1.078 nan 8.190 nan 0.000 0.496 476 W N 3.517 124.940 121.300 0.205 0.000 2.640 476 W HA 0.090 4.746 4.660 -0.008 0.000 0.268 476 W C 1.607 178.288 176.519 0.270 0.000 1.263 476 W CA 0.836 58.304 57.345 0.206 0.000 1.344 476 W CB 0.506 30.081 29.460 0.192 0.000 1.093 476 W HN 0.701 nan 8.180 nan 0.000 0.603 477 G N 0.282 109.350 108.800 0.447 0.000 3.088 477 G HA2 0.359 4.314 3.960 -0.009 0.000 0.217 477 G HA3 0.359 4.314 3.960 -0.009 0.000 0.217 477 G C 0.584 175.745 174.900 0.435 0.000 1.159 477 G CA 0.493 45.865 45.100 0.453 0.000 0.760 477 G HN 0.378 nan 8.290 nan 0.000 0.550 478 G N -0.725 108.285 108.800 0.350 0.000 2.627 478 G HA2 0.307 4.262 3.960 -0.009 0.000 0.214 478 G HA3 0.307 4.262 3.960 -0.009 0.000 0.214 478 G C -0.094 175.037 174.900 0.384 0.000 1.331 478 G CA 0.154 45.462 45.100 0.347 0.000 0.891 478 G HN 1.544 nan 8.290 nan 0.000 0.539 479 T N -3.079 111.703 114.554 0.380 0.000 2.816 479 T HA 0.773 5.118 4.350 -0.009 0.000 0.299 479 T C -0.484 174.453 174.700 0.396 0.000 1.230 479 T CA 0.014 62.358 62.100 0.406 0.000 1.007 479 T CB 2.231 71.323 68.868 0.374 0.000 1.289 479 T HN 1.909 nan 8.240 nan 0.000 0.508 480 M N 1.651 121.495 119.600 0.407 0.000 2.378 480 M HA 0.708 5.183 4.480 -0.009 0.000 0.289 480 M C -1.914 174.606 176.300 0.368 0.000 1.136 480 M CA -0.498 55.036 55.300 0.392 0.000 0.917 480 M CB 1.691 34.509 32.600 0.362 0.000 1.669 480 M HN 1.224 nan 8.290 nan 0.000 0.461 481 A N 2.674 125.700 122.820 0.344 0.000 2.380 481 A HA 0.947 5.261 4.320 -0.009 0.000 0.315 481 A C -0.489 177.127 177.584 0.053 0.000 1.101 481 A CA -0.325 51.873 52.037 0.269 0.000 0.771 481 A CB 1.608 20.867 19.000 0.431 0.000 1.287 481 A HN 0.887 nan 8.150 nan 0.000 0.436 482 T N -2.490 112.046 114.554 -0.030 0.000 2.883 482 T HA 0.627 4.972 4.350 -0.009 0.000 0.296 482 T C 0.644 175.266 174.700 -0.130 0.000 1.117 482 T CA 0.138 62.050 62.100 -0.313 0.000 1.006 482 T CB 1.463 70.268 68.868 -0.106 0.000 1.191 482 T HN 1.609 nan 8.240 nan 0.000 0.508 483 A N 0.146 122.860 122.820 -0.178 0.000 2.239 483 A HA 0.363 4.677 4.320 -0.009 0.000 0.209 483 A C 2.018 179.628 177.584 0.043 0.000 1.171 483 A CA 0.884 52.970 52.037 0.082 0.000 0.768 483 A CB -1.151 17.906 19.000 0.094 0.000 0.790 483 A HN 1.196 nan 8.150 nan 0.000 0.478 484 G N -0.637 108.163 108.800 -0.000 0.000 2.956 484 G HA2 0.218 4.173 3.960 -0.009 0.000 0.207 484 G HA3 0.218 4.173 3.960 -0.009 0.000 0.207 484 G C 0.060 174.953 174.900 -0.012 0.000 1.162 484 G CA 0.560 45.655 45.100 -0.008 0.000 0.796 484 G HN 0.473 nan 8.290 nan 0.000 0.527 485 D N -1.183 119.228 120.400 0.018 0.000 2.947 485 D HA -0.140 4.495 4.640 -0.009 0.000 0.224 485 D C 0.126 176.390 176.300 -0.060 0.000 1.132 485 D CA 0.696 54.703 54.000 0.012 0.000 0.801 485 D CB -1.605 39.199 40.800 0.006 0.000 1.097 485 D HN 0.348 nan 8.370 nan 0.000 0.431 486 L N -0.268 120.896 121.223 -0.097 0.000 2.381 486 L HA 0.634 4.969 4.340 -0.009 0.000 0.268 486 L C 0.173 176.897 176.870 -0.243 0.000 0.997 486 L CA -1.120 53.574 54.840 -0.244 0.000 0.818 486 L CB 2.529 44.348 42.059 -0.400 0.000 1.310 486 L HN -0.271 nan 8.230 nan 0.000 0.416 487 V N 2.282 122.010 119.914 -0.310 0.000 2.378 487 V HA 0.422 4.537 4.120 -0.009 0.000 0.288 487 V C -0.550 175.499 176.094 -0.075 0.000 1.016 487 V CA -0.381 61.806 62.300 -0.187 0.000 0.840 487 V CB 1.285 32.931 31.823 -0.296 0.000 0.994 487 V HN 0.378 nan 8.190 nan 0.000 0.431 488 F N 5.263 125.308 119.950 0.158 0.000 2.422 488 F HA 0.778 5.300 4.527 -0.008 0.000 0.333 488 F C -0.062 175.955 175.800 0.363 0.000 1.095 488 F CA -0.390 57.725 58.000 0.190 0.000 1.038 488 F CB 1.553 40.605 39.000 0.087 0.000 1.156 488 F HN 0.615 nan 8.300 nan 0.000 0.483 489 Y N -0.328 120.178 120.300 0.344 0.000 2.592 489 Y HA 0.746 5.291 4.550 -0.008 0.000 0.334 489 Y C -0.633 175.442 175.900 0.292 0.000 1.136 489 Y CA -1.832 56.450 58.100 0.304 0.000 1.042 489 Y CB 0.779 39.402 38.460 0.272 0.000 1.325 489 Y HN 0.732 nan 8.280 nan 0.000 0.457 490 G N 0.681 109.679 108.800 0.331 0.000 2.412 490 G HA2 0.556 4.511 3.960 -0.009 0.000 0.318 490 G HA3 0.556 4.511 3.960 -0.009 0.000 0.318 490 G C -0.804 174.301 174.900 0.343 0.000 1.146 490 G CA -0.350 44.909 45.100 0.265 0.000 0.882 490 G HN 1.037 nan 8.290 nan 0.000 0.501 491 T N -0.801 113.929 114.554 0.293 0.000 2.916 491 T HA 0.419 4.763 4.350 -0.009 0.000 0.292 491 T C 1.295 176.166 174.700 0.285 0.000 1.055 491 T CA -0.869 61.436 62.100 0.342 0.000 1.009 491 T CB 1.581 70.664 68.868 0.359 0.000 1.118 491 T HN 0.184 nan 8.240 nan 0.000 0.497 492 L N 0.726 122.117 121.223 0.281 0.000 2.201 492 L HA 0.013 4.348 4.340 -0.009 0.000 0.212 492 L C 1.813 178.753 176.870 0.116 0.000 1.105 492 L CA 1.229 56.157 54.840 0.146 0.000 0.775 492 L CB -0.496 41.584 42.059 0.035 0.000 0.913 492 L HN 0.785 nan 8.230 nan 0.000 0.440 493 D N -0.418 120.135 120.400 0.255 0.000 2.349 493 D HA 0.045 4.680 4.640 -0.009 0.000 0.224 493 D C 1.231 177.549 176.300 0.030 0.000 1.029 493 D CA 0.738 54.878 54.000 0.233 0.000 0.879 493 D CB 0.064 41.073 40.800 0.348 0.000 0.906 493 D HN 0.220 nan 8.370 nan 0.000 0.528 494 G N -0.352 108.446 108.800 -0.003 0.000 2.288 494 G HA2 -0.186 3.769 3.960 -0.009 0.000 0.205 494 G HA3 -0.186 3.769 3.960 -0.009 0.000 0.205 494 G C -0.751 173.911 174.900 -0.396 0.000 1.071 494 G CA -0.556 44.441 45.100 -0.171 0.000 0.788 494 G HN 0.324 nan 8.290 nan 0.000 0.491 495 Y N -1.661 118.675 120.300 0.061 0.000 2.536 495 Y HA 0.728 5.279 4.550 0.002 0.000 0.347 495 Y C 0.169 176.088 175.900 0.032 0.000 1.000 495 Y CA -1.396 56.708 58.100 0.007 0.000 1.051 495 Y CB 1.906 40.319 38.460 -0.078 0.000 1.259 495 Y HN 0.242 nan 8.280 nan 0.000 0.468 496 L N 3.166 124.507 121.223 0.197 0.000 2.289 496 L HA 0.519 4.854 4.340 -0.009 0.000 0.285 496 L C -1.018 175.855 176.870 0.004 0.000 1.049 496 L CA -0.450 54.466 54.840 0.127 0.000 0.804 496 L CB 0.460 42.610 42.059 0.152 0.000 1.195 496 L HN 0.575 nan 8.230 nan 0.000 0.428 497 K N 3.985 124.323 120.400 -0.104 0.000 2.340 497 K HA 0.902 5.217 4.320 -0.009 0.000 0.244 497 K C -1.355 175.231 176.600 -0.024 0.000 0.973 497 K CA -0.989 55.183 56.287 -0.192 0.000 0.828 497 K CB 2.092 34.243 32.500 -0.581 0.000 1.226 497 K HN 0.656 nan 8.250 nan 0.000 0.437 498 A N 2.269 125.105 122.820 0.028 0.000 2.359 498 A HA 0.586 4.901 4.320 -0.009 0.000 0.303 498 A C -0.933 176.574 177.584 -0.128 0.000 1.066 498 A CA -0.771 51.141 52.037 -0.209 0.000 0.730 498 A CB 0.996 19.700 19.000 -0.494 0.000 1.211 498 A HN 0.706 nan 8.150 nan 0.000 0.439 499 R N 1.193 121.615 120.500 -0.130 0.000 2.778 499 R HA 0.355 4.689 4.340 -0.009 0.000 0.277 499 R C -0.970 175.184 176.300 -0.245 0.000 0.977 499 R CA -0.899 55.100 56.100 -0.169 0.000 0.950 499 R CB 1.741 31.944 30.300 -0.161 0.000 1.165 499 R HN 0.849 nan 8.270 nan 0.000 0.474 500 D N 0.615 120.849 120.400 -0.276 0.000 2.417 500 D HA -0.014 4.620 4.640 -0.009 0.000 0.250 500 D C 0.199 176.395 176.300 -0.173 0.000 1.166 500 D CA 0.431 54.301 54.000 -0.218 0.000 0.881 500 D CB 1.207 41.886 40.800 -0.202 0.000 1.164 500 D HN 0.397 nan 8.370 nan 0.000 0.467 501 S N 3.029 118.706 115.700 -0.037 0.000 2.400 501 S HA -0.142 4.323 4.470 -0.009 0.000 0.232 501 S C 1.121 176.002 174.600 0.468 0.000 1.025 501 S CA 0.810 59.107 58.200 0.161 0.000 0.993 501 S CB 0.140 63.422 63.200 0.137 0.000 0.808 501 S HN 0.587 nan 8.310 nan 0.000 0.478 502 D N 0.346 120.895 120.400 0.248 0.000 2.271 502 D HA 0.020 4.655 4.640 -0.009 0.000 0.206 502 D C 1.995 178.429 176.300 0.224 0.000 0.967 502 D CA 1.487 55.651 54.000 0.273 0.000 0.867 502 D CB 0.042 40.923 40.800 0.134 0.000 0.960 502 D HN 0.603 nan 8.370 nan 0.000 0.509 503 T N -4.324 110.151 114.554 -0.131 0.000 2.958 503 T HA 0.353 4.698 4.350 -0.009 0.000 0.256 503 T C 1.666 175.822 174.700 -0.907 0.000 0.983 503 T CA 0.800 62.721 62.100 -0.297 0.000 0.924 503 T CB 1.169 69.933 68.868 -0.174 0.000 1.136 503 T HN 0.114 nan 8.240 nan 0.000 0.506 504 G N 1.746 109.586 108.800 -1.599 0.000 2.184 504 G HA2 -0.218 3.737 3.960 -0.009 0.000 0.264 504 G HA3 -0.218 3.737 3.960 -0.009 0.000 0.264 504 G C -0.303 174.141 174.900 -0.760 0.000 0.975 504 G CA 0.098 44.101 45.100 -1.829 0.000 0.642 504 G HN 0.608 nan 8.290 nan 0.000 0.536 505 D N 0.170 120.289 120.400 -0.469 0.000 2.488 505 D HA 0.291 4.926 4.640 -0.009 0.000 0.238 505 D C 0.775 176.947 176.300 -0.215 0.000 1.138 505 D CA -0.153 53.690 54.000 -0.261 0.000 0.873 505 D CB 0.980 41.670 40.800 -0.184 0.000 1.183 505 D HN 0.268 nan 8.370 nan 0.000 0.458 506 L N 3.652 124.788 121.223 -0.145 0.000 2.369 506 L HA 0.071 4.406 4.340 -0.009 0.000 0.279 506 L C 0.545 177.370 176.870 -0.075 0.000 1.108 506 L CA 0.374 55.154 54.840 -0.100 0.000 0.852 506 L CB 0.232 42.240 42.059 -0.085 0.000 1.169 506 L HN 0.444 nan 8.230 nan 0.000 0.452 507 L N 4.427 125.620 121.223 -0.050 0.000 2.515 507 L HA 0.266 4.601 4.340 -0.009 0.000 0.223 507 L C -0.356 176.585 176.870 0.118 0.000 1.079 507 L CA -0.186 54.652 54.840 -0.003 0.000 0.857 507 L CB 0.074 42.107 42.059 -0.043 0.000 1.050 507 L HN 0.667 nan 8.230 nan 0.000 0.476 508 W N 1.369 122.594 121.300 -0.124 0.000 3.645 508 W HA 0.396 5.050 4.660 -0.010 0.000 0.285 508 W C -1.659 174.803 176.519 -0.096 0.000 1.266 508 W CA -1.129 56.162 57.345 -0.089 0.000 1.212 508 W CB 1.057 30.470 29.460 -0.079 0.000 1.306 508 W HN -0.172 nan 8.180 nan 0.000 0.552 509 K N 3.914 123.848 120.400 -0.777 0.000 2.536 509 K HA 0.790 5.105 4.320 -0.009 0.000 0.269 509 K C -2.359 173.589 176.600 -1.086 0.000 0.965 509 K CA -0.881 54.864 56.287 -0.903 0.000 0.860 509 K CB 2.803 34.992 32.500 -0.519 0.000 1.423 509 K HN 0.435 nan 8.250 nan 0.000 0.438 510 F N 1.346 120.793 119.950 -0.839 0.000 2.547 510 F HA 0.372 4.889 4.527 -0.017 0.000 0.316 510 F C -0.861 174.949 175.800 0.016 0.000 1.121 510 F CA -0.784 57.010 58.000 -0.343 0.000 0.911 510 F CB 2.263 41.160 39.000 -0.172 0.000 1.179 510 F HN 0.646 nan 8.300 nan 0.000 0.443 511 K N 7.926 127.969 120.400 -0.594 0.000 2.228 511 K HA 0.289 4.604 4.320 -0.009 0.000 0.284 511 K C -0.448 175.960 176.600 -0.321 0.000 1.088 511 K CA -0.164 55.818 56.287 -0.509 0.000 0.941 511 K CB -0.657 31.553 32.500 -0.483 0.000 1.158 511 K HN 0.596 nan 8.250 nan 0.000 0.438 512 I N 1.442 121.988 120.570 -0.040 0.000 3.079 512 I HA 0.360 4.524 4.170 -0.009 0.000 0.295 512 I C -1.584 174.430 176.117 -0.173 0.000 1.094 512 I CA -2.176 59.149 61.300 0.043 0.000 1.295 512 I CB 0.749 38.846 38.000 0.161 0.000 1.443 512 I HN 0.340 nan 8.210 nan 0.000 0.607 513 P HA -0.030 nan 4.420 nan 0.000 0.219 513 P C 0.219 177.419 177.300 -0.166 0.000 1.150 513 P CA 0.950 63.838 63.100 -0.353 0.000 0.814 513 P CB 0.212 31.514 31.700 -0.663 0.000 0.787 514 S N -2.198 113.470 115.700 -0.053 0.000 2.607 514 S HA 0.625 5.090 4.470 -0.009 0.000 0.273 514 S C -0.155 174.497 174.600 0.087 0.000 1.148 514 S CA -0.653 57.578 58.200 0.051 0.000 0.833 514 S CB 0.759 64.043 63.200 0.141 0.000 1.130 514 S HN 0.074 nan 8.310 nan 0.000 0.470 515 G N 1.083 109.924 108.800 0.068 0.000 2.474 515 G HA2 0.466 4.421 3.960 -0.009 0.000 0.233 515 G HA3 0.466 4.421 3.960 -0.009 0.000 0.233 515 G C 0.029 175.027 174.900 0.162 0.000 1.278 515 G CA 0.245 45.404 45.100 0.097 0.000 0.861 515 G HN 1.073 nan 8.290 nan 0.000 0.567 516 A N 1.343 124.287 122.820 0.207 0.000 2.292 516 A HA 0.617 4.932 4.320 -0.009 0.000 0.319 516 A C 0.793 178.560 177.584 0.304 0.000 1.206 516 A CA -0.689 51.506 52.037 0.263 0.000 0.835 516 A CB 0.665 19.833 19.000 0.279 0.000 1.164 516 A HN 1.220 nan 8.150 nan 0.000 0.505 517 I N 0.320 121.093 120.570 0.339 0.000 4.102 517 I HA 0.458 4.623 4.170 -0.009 0.000 0.325 517 I C 0.594 176.999 176.117 0.481 0.000 1.471 517 I CA -0.237 61.327 61.300 0.441 0.000 1.133 517 I CB 0.365 38.622 38.000 0.429 0.000 1.184 517 I HN 0.507 nan 8.210 nan 0.000 0.451 518 G N 1.031 110.085 108.800 0.424 0.000 2.820 518 G HA2 0.542 4.497 3.960 -0.009 0.000 0.291 518 G HA3 0.542 4.497 3.960 -0.009 0.000 0.291 518 G C -1.267 173.846 174.900 0.355 0.000 1.323 518 G CA -0.674 44.669 45.100 0.405 0.000 1.055 518 G HN 0.330 nan 8.290 nan 0.000 0.520 519 Y N -1.377 119.092 120.300 0.281 0.000 2.419 519 Y HA 0.728 5.277 4.550 -0.002 0.000 0.328 519 Y C -2.537 173.413 175.900 0.083 0.000 1.162 519 Y CA -3.400 54.822 58.100 0.204 0.000 1.174 519 Y CB 0.717 39.284 38.460 0.180 0.000 1.228 519 Y HN 0.248 nan 8.280 nan 0.000 0.473 520 P HA 0.317 nan 4.420 nan 0.000 0.277 520 P C -0.977 176.263 177.300 -0.099 0.000 1.240 520 P CA -0.416 62.695 63.100 0.019 0.000 0.798 520 P CB 1.137 32.882 31.700 0.074 0.000 0.979 521 M N -0.722 118.649 119.600 -0.381 0.000 2.658 521 M HA 0.840 5.315 4.480 -0.009 0.000 0.295 521 M C -0.604 175.457 176.300 -0.398 0.000 1.248 521 M CA -0.429 54.400 55.300 -0.785 0.000 0.843 521 M CB 1.717 33.430 32.600 -1.478 0.000 1.749 521 M HN 0.142 nan 8.290 nan 0.000 0.464 522 T N 0.856 115.309 114.554 -0.167 0.000 2.894 522 T HA 0.849 5.193 4.350 -0.009 0.000 0.309 522 T C -2.198 172.686 174.700 0.306 0.000 1.208 522 T CA -0.427 61.689 62.100 0.027 0.000 1.016 522 T CB 1.093 69.929 68.868 -0.053 0.000 1.192 522 T HN 1.069 nan 8.240 nan 0.000 0.491 523 Y N -0.704 119.665 120.300 0.116 0.000 2.677 523 Y HA 0.694 5.237 4.550 -0.011 0.000 0.334 523 Y C -0.536 175.467 175.900 0.172 0.000 1.196 523 Y CA -1.223 56.975 58.100 0.163 0.000 1.059 523 Y CB 0.463 39.021 38.460 0.164 0.000 1.315 523 Y HN 0.659 nan 8.280 nan 0.000 0.455 524 T N -0.717 113.981 114.554 0.240 0.000 2.902 524 T HA 0.552 4.897 4.350 -0.009 0.000 0.283 524 T C -1.394 173.557 174.700 0.418 0.000 1.009 524 T CA -0.397 61.826 62.100 0.205 0.000 1.051 524 T CB 1.492 70.424 68.868 0.106 0.000 0.999 524 T HN 0.980 nan 8.240 nan 0.000 0.474 525 H N 0.576 119.825 119.070 0.299 0.000 2.924 525 H HA 0.344 4.896 4.556 -0.007 0.000 0.333 525 H C -0.395 175.041 175.328 0.180 0.000 0.979 525 H CA -0.709 55.500 56.048 0.269 0.000 1.326 525 H CB 0.700 30.650 29.762 0.313 0.000 1.600 525 H HN 0.847 nan 8.280 nan 0.000 0.520 526 K N 3.992 124.225 120.400 -0.278 0.000 3.071 526 K HA -0.250 4.065 4.320 -0.009 0.000 0.262 526 K C 0.882 177.443 176.600 -0.065 0.000 0.977 526 K CA 0.989 57.153 56.287 -0.205 0.000 0.721 526 K CB -1.509 30.821 32.500 -0.284 0.000 1.293 526 K HN 1.172 nan 8.250 nan 0.000 0.475 527 G N -1.365 107.421 108.800 -0.024 0.000 2.217 527 G HA2 -0.297 3.658 3.960 -0.009 0.000 0.246 527 G HA3 -0.297 3.658 3.960 -0.009 0.000 0.246 527 G C 0.185 175.060 174.900 -0.041 0.000 0.990 527 G CA 0.450 45.535 45.100 -0.024 0.000 0.627 527 G HN 0.339 nan 8.290 nan 0.000 0.522 528 T N 1.308 115.839 114.554 -0.039 0.000 2.795 528 T HA 0.543 4.888 4.350 -0.009 0.000 0.282 528 T C 0.070 174.593 174.700 -0.294 0.000 0.980 528 T CA -0.145 61.843 62.100 -0.187 0.000 1.012 528 T CB 1.875 70.601 68.868 -0.237 0.000 0.936 528 T HN 0.439 nan 8.240 nan 0.000 0.457 529 Q N 2.742 122.324 119.800 -0.364 0.000 2.286 529 Q HA 0.323 4.658 4.340 -0.009 0.000 0.257 529 Q C -1.497 174.131 176.000 -0.620 0.000 0.941 529 Q CA -0.341 55.247 55.803 -0.360 0.000 0.912 529 Q CB 0.473 29.072 28.738 -0.232 0.000 1.192 529 Q HN 0.645 nan 8.270 nan 0.000 0.410 530 Y N 1.486 121.508 120.300 -0.462 0.000 2.485 530 Y HA 0.528 5.073 4.550 -0.008 0.000 0.345 530 Y C -0.498 175.099 175.900 -0.505 0.000 0.998 530 Y CA -0.934 56.853 58.100 -0.520 0.000 1.059 530 Y CB 2.074 40.083 38.460 -0.751 0.000 1.234 530 Y HN 0.295 nan 8.280 nan 0.000 0.461 531 V N 2.503 122.293 119.914 -0.206 0.000 2.487 531 V HA 0.848 4.963 4.120 -0.009 0.000 0.298 531 V C -0.476 175.555 176.094 -0.105 0.000 1.028 531 V CA -0.761 61.378 62.300 -0.268 0.000 0.860 531 V CB 1.273 32.771 31.823 -0.542 0.000 0.991 531 V HN 0.870 nan 8.190 nan 0.000 0.427 532 A N 5.174 127.913 122.820 -0.136 0.000 2.374 532 A HA 0.985 5.300 4.320 -0.009 0.000 0.317 532 A C -1.160 176.336 177.584 -0.147 0.000 1.094 532 A CA -0.632 51.328 52.037 -0.129 0.000 0.765 532 A CB 1.615 20.503 19.000 -0.187 0.000 1.268 532 A HN 0.891 nan 8.150 nan 0.000 0.438 533 I N 0.373 120.899 120.570 -0.073 0.000 2.752 533 I HA 0.520 4.685 4.170 -0.009 0.000 0.295 533 I C -1.608 174.523 176.117 0.023 0.000 1.219 533 I CA -0.526 60.750 61.300 -0.040 0.000 1.030 533 I CB 1.463 39.538 38.000 0.124 0.000 1.259 533 I HN 0.651 nan 8.210 nan 0.000 0.423 534 Y N 5.980 126.305 120.300 0.041 0.000 2.379 534 Y HA 0.302 4.850 4.550 -0.003 0.000 0.337 534 Y C -0.297 175.674 175.900 0.119 0.000 1.238 534 Y CA -0.036 58.077 58.100 0.021 0.000 1.405 534 Y CB 0.366 38.833 38.460 0.011 0.000 1.310 534 Y HN 0.423 nan 8.280 nan 0.000 0.569 535 Y N -1.577 118.824 120.300 0.169 0.000 2.524 535 Y HA 0.872 5.363 4.550 -0.099 0.000 0.344 535 Y C 0.015 175.892 175.900 -0.039 0.000 1.012 535 Y CA -2.035 56.109 58.100 0.073 0.000 1.068 535 Y CB 2.009 40.491 38.460 0.036 0.000 1.249 535 Y HN 0.765 nan 8.280 nan 0.000 0.468 536 G N 1.313 110.184 108.800 0.118 0.000 2.648 536 G HA2 0.143 4.098 3.960 -0.009 0.000 0.317 536 G HA3 0.143 4.098 3.960 -0.009 0.000 0.317 536 G C -1.743 173.219 174.900 0.103 0.000 1.216 536 G CA -0.623 44.491 45.100 0.023 0.000 1.210 536 G HN 0.890 nan 8.290 nan 0.000 0.583 537 V N 2.096 122.054 119.914 0.073 0.000 2.924 537 V HA 0.896 5.011 4.120 -0.009 0.000 0.305 537 V C 1.165 177.269 176.094 0.017 0.000 1.073 537 V CA 2.185 64.508 62.300 0.038 0.000 1.098 537 V CB 1.439 33.256 31.823 -0.010 0.000 1.000 537 V HN 2.363 nan 8.190 nan 0.000 0.484 538 G N 2.624 111.415 108.800 -0.015 0.000 2.513 538 G HA2 0.576 4.531 3.960 -0.009 0.000 0.182 538 G HA3 0.576 4.531 3.960 -0.009 0.000 0.182 538 G C 0.226 175.117 174.900 -0.016 0.000 1.190 538 G CA 0.209 45.301 45.100 -0.014 0.000 0.987 538 G HN 2.106 nan 8.290 nan 0.000 0.479 539 G N -1.585 107.266 108.800 0.085 0.000 2.697 539 G HA2 -0.091 3.864 3.960 -0.009 0.000 0.240 539 G HA3 -0.091 3.864 3.960 -0.009 0.000 0.240 539 G C 0.888 175.871 174.900 0.139 0.000 1.346 539 G CA 0.900 46.098 45.100 0.164 0.000 0.887 539 G HN 1.759 nan 8.290 nan 0.000 0.569 540 W N 1.625 122.913 121.300 -0.019 0.000 2.335 540 W HA 0.007 4.660 4.660 -0.013 0.000 0.311 540 W C 0.024 176.340 176.519 -0.339 0.000 1.213 540 W CA 2.874 60.179 57.345 -0.066 0.000 1.274 540 W CB -1.644 27.902 29.460 0.144 0.000 1.148 540 W HN 0.463 nan 8.180 nan 0.000 0.498 541 P HA -0.058 nan 4.420 nan 0.000 0.220 541 P C 1.502 178.412 177.300 -0.649 0.000 1.148 541 P CA 2.458 64.857 63.100 -1.168 0.000 0.803 541 P CB -0.577 30.029 31.700 -1.823 0.000 0.782 542 G N -0.301 108.281 108.800 -0.362 0.000 2.985 542 G HA2 0.005 3.960 3.960 -0.009 0.000 0.209 542 G HA3 0.005 3.960 3.960 -0.009 0.000 0.209 542 G C 1.355 176.240 174.900 -0.026 0.000 1.165 542 G CA 0.284 45.279 45.100 -0.175 0.000 0.776 542 G HN 0.285 nan 8.290 nan 0.000 0.541 543 V N -0.933 119.034 119.914 0.089 0.000 2.490 543 V HA -0.003 4.112 4.120 -0.009 0.000 0.250 543 V C 2.605 178.840 176.094 0.235 0.000 1.061 543 V CA 1.904 64.366 62.300 0.269 0.000 1.064 543 V CB -1.086 30.947 31.823 0.349 0.000 0.670 543 V HN 0.180 nan 8.190 nan 0.000 0.461 544 G N 0.312 109.195 108.800 0.140 0.000 2.446 544 G HA2 -0.253 3.702 3.960 -0.009 0.000 0.217 544 G HA3 -0.253 3.702 3.960 -0.009 0.000 0.217 544 G C 1.601 176.544 174.900 0.073 0.000 1.168 544 G CA 1.271 46.438 45.100 0.113 0.000 0.771 544 G HN 0.543 nan 8.290 nan 0.000 0.551 545 L N 0.290 121.528 121.223 0.026 0.000 2.027 545 L HA -0.031 4.304 4.340 -0.009 0.000 0.206 545 L C 2.944 179.777 176.870 -0.062 0.000 1.074 545 L CA 0.982 55.813 54.840 -0.015 0.000 0.745 545 L CB -0.212 41.826 42.059 -0.035 0.000 0.898 545 L HN 0.120 nan 8.230 nan 0.000 0.433 546 V N -0.530 119.306 119.914 -0.130 0.000 2.407 546 V HA -0.273 3.842 4.120 -0.009 0.000 0.248 546 V C 1.695 177.508 176.094 -0.468 0.000 1.055 546 V CA 1.905 63.992 62.300 -0.355 0.000 1.049 546 V CB -0.570 30.924 31.823 -0.549 0.000 0.662 546 V HN 0.389 nan 8.190 nan 0.000 0.455 547 F N -1.038 118.916 119.950 0.007 0.000 2.653 547 F HA 0.328 4.861 4.527 0.009 0.000 0.304 547 F C 0.816 176.617 175.800 0.001 0.000 1.092 547 F CA -0.067 57.934 58.000 0.003 0.000 1.279 547 F CB 0.247 39.246 39.000 -0.002 0.000 1.044 547 F HN 0.060 nan 8.300 nan 0.000 0.564 548 D N 2.152 122.617 120.400 0.107 0.000 2.746 548 D HA -0.192 4.443 4.640 -0.009 0.000 0.241 548 D C -0.586 175.760 176.300 0.078 0.000 1.140 548 D CA 0.521 54.563 54.000 0.069 0.000 0.707 548 D CB -0.918 39.911 40.800 0.047 0.000 1.034 548 D HN 0.200 nan 8.370 nan 0.000 0.423 549 L N -0.535 120.742 121.223 0.089 0.000 2.344 549 L HA 0.722 5.057 4.340 -0.009 0.000 0.272 549 L C 1.446 178.344 176.870 0.046 0.000 1.035 549 L CA -0.045 54.836 54.840 0.067 0.000 0.807 549 L CB 1.635 43.744 42.059 0.084 0.000 1.237 549 L HN 0.127 nan 8.230 nan 0.000 0.442 550 A N 0.175 123.012 122.820 0.029 0.000 2.027 550 A HA 0.068 4.382 4.320 -0.009 0.000 0.196 550 A C 0.339 177.928 177.584 0.010 0.000 1.573 550 A CA -0.067 51.980 52.037 0.017 0.000 1.097 550 A CB 0.188 19.193 19.000 0.009 0.000 1.196 550 A HN 0.677 nan 8.150 nan 0.000 0.462 551 D N 1.568 121.973 120.400 0.008 0.000 2.434 551 D HA 0.148 4.782 4.640 -0.009 0.000 0.252 551 D C -1.490 174.821 176.300 0.018 0.000 1.185 551 D CA -1.550 52.453 54.000 0.005 0.000 0.886 551 D CB 1.243 42.041 40.800 -0.005 0.000 1.148 551 D HN 0.084 nan 8.370 nan 0.000 0.483 552 P HA -0.099 nan 4.420 nan 0.000 0.225 552 P C 0.980 178.318 177.300 0.064 0.000 1.148 552 P CA 1.070 64.193 63.100 0.040 0.000 0.779 552 P CB -0.104 31.616 31.700 0.034 0.000 0.780 553 T N -4.023 110.559 114.554 0.047 0.000 3.100 553 T HA 0.407 4.752 4.350 -0.009 0.000 0.253 553 T C 1.000 175.723 174.700 0.038 0.000 1.118 553 T CA -0.084 62.046 62.100 0.050 0.000 1.058 553 T CB -0.415 68.467 68.868 0.023 0.000 0.953 553 T HN 0.038 nan 8.240 nan 0.000 0.515 554 A N 0.779 123.618 122.820 0.030 0.000 2.310 554 A HA 0.599 4.914 4.320 -0.009 0.000 0.260 554 A C 1.604 179.228 177.584 0.068 0.000 1.112 554 A CA -0.021 52.025 52.037 0.014 0.000 0.804 554 A CB -0.976 18.024 19.000 0.001 0.000 1.081 554 A HN 1.364 nan 8.150 nan 0.000 0.499 555 G N -1.143 107.683 108.800 0.044 0.000 2.305 555 G HA2 -0.081 3.874 3.960 -0.009 0.000 0.287 555 G HA3 -0.081 3.874 3.960 -0.009 0.000 0.287 555 G C 0.405 175.495 174.900 0.318 0.000 1.036 555 G CA 0.324 45.511 45.100 0.145 0.000 0.887 555 G HN 1.757 nan 8.290 nan 0.000 0.505 556 L N -3.323 117.992 121.223 0.154 0.000 4.001 556 L HA -0.250 4.085 4.340 -0.009 0.000 0.413 556 L C 2.027 179.132 176.870 0.391 0.000 1.185 556 L CA 1.194 56.171 54.840 0.229 0.000 0.963 556 L CB -1.512 40.733 42.059 0.310 0.000 1.976 556 L HN 2.061 nan 8.230 nan 0.000 0.939 557 G N -2.131 106.823 108.800 0.258 0.000 2.194 557 G HA2 -0.205 3.750 3.960 -0.009 0.000 0.236 557 G HA3 -0.205 3.750 3.960 -0.009 0.000 0.236 557 G C 0.848 175.854 174.900 0.176 0.000 0.987 557 G CA 0.492 45.718 45.100 0.209 0.000 0.635 557 G HN 0.944 nan 8.290 nan 0.000 0.520 558 A N 0.073 123.012 122.820 0.198 0.000 2.014 558 A HA 0.418 4.733 4.320 -0.009 0.000 0.218 558 A C 2.519 180.211 177.584 0.180 0.000 1.163 558 A CA 2.281 54.375 52.037 0.096 0.000 0.652 558 A CB -0.296 18.662 19.000 -0.070 0.000 0.808 558 A HN 1.064 nan 8.150 nan 0.000 0.449 559 V N -0.047 119.966 119.914 0.164 0.000 2.343 559 V HA -0.204 3.911 4.120 -0.009 0.000 0.247 559 V C 2.802 178.962 176.094 0.110 0.000 1.051 559 V CA 2.020 64.401 62.300 0.135 0.000 1.036 559 V CB -1.368 30.516 31.823 0.101 0.000 0.654 559 V HN 0.588 nan 8.190 nan 0.000 0.451 560 G N -0.477 108.380 108.800 0.095 0.000 2.421 560 G HA2 -0.188 3.767 3.960 -0.009 0.000 0.216 560 G HA3 -0.188 3.767 3.960 -0.009 0.000 0.216 560 G C 1.782 176.735 174.900 0.088 0.000 1.171 560 G CA 0.994 46.122 45.100 0.047 0.000 0.775 560 G HN 0.605 nan 8.290 nan 0.000 0.543 561 A N 0.148 123.071 122.820 0.172 0.000 1.940 561 A HA 0.157 4.472 4.320 -0.009 0.000 0.219 561 A C 1.684 179.221 177.584 -0.078 0.000 1.176 561 A CA 0.946 53.056 52.037 0.121 0.000 0.631 561 A CB -0.388 18.573 19.000 -0.065 0.000 0.814 561 A HN 0.331 nan 8.150 nan 0.000 0.446 562 F N 0.141 120.168 119.950 0.128 0.000 2.730 562 F HA 0.167 4.691 4.527 -0.005 0.000 0.295 562 F C 1.764 177.610 175.800 0.076 0.000 1.143 562 F CA 0.108 58.161 58.000 0.089 0.000 1.367 562 F CB 0.289 39.254 39.000 -0.058 0.000 0.970 562 F HN 0.319 nan 8.300 nan 0.000 0.514 563 K N -0.345 120.134 120.400 0.131 0.000 2.280 563 K HA -0.126 4.189 4.320 -0.009 0.000 0.202 563 K C 1.232 177.909 176.600 0.129 0.000 1.047 563 K CA 1.168 57.497 56.287 0.071 0.000 0.942 563 K CB -0.090 32.368 32.500 -0.069 0.000 0.739 563 K HN 0.058 nan 8.250 nan 0.000 0.457 564 K N 0.741 121.288 120.400 0.244 0.000 2.426 564 K HA 0.048 4.363 4.320 -0.009 0.000 0.193 564 K C 1.764 178.628 176.600 0.441 0.000 1.028 564 K CA 0.103 56.599 56.287 0.348 0.000 1.047 564 K CB -0.056 32.716 32.500 0.454 0.000 0.821 564 K HN 0.128 nan 8.250 nan 0.000 0.513 565 L N 1.709 123.076 121.223 0.239 0.000 2.042 565 L HA -0.111 4.224 4.340 -0.009 0.000 0.210 565 L C 2.021 178.951 176.870 0.100 0.000 1.076 565 L CA 1.828 56.642 54.840 -0.043 0.000 0.749 565 L CB -0.770 41.132 42.059 -0.261 0.000 0.893 565 L HN 0.163 nan 8.230 nan 0.000 0.432 566 A N -0.892 121.977 122.820 0.082 0.000 2.178 566 A HA -0.211 4.103 4.320 -0.009 0.000 0.218 566 A C 1.892 179.500 177.584 0.041 0.000 1.157 566 A CA 1.796 53.863 52.037 0.050 0.000 0.689 566 A CB -1.074 17.945 19.000 0.031 0.000 0.787 566 A HN 0.754 nan 8.150 nan 0.000 0.465 567 N N -2.364 116.373 118.700 0.061 0.000 2.467 567 N HA 0.029 4.764 4.740 -0.009 0.000 0.184 567 N C 0.478 175.805 175.510 -0.305 0.000 1.106 567 N CA 0.751 53.730 53.050 -0.117 0.000 0.892 567 N CB 0.004 38.388 38.487 -0.171 0.000 0.969 567 N HN 0.664 nan 8.380 nan 0.000 0.454 568 Y N -1.224 119.134 120.300 0.097 0.000 2.425 568 Y HA 0.292 4.834 4.550 -0.013 0.000 0.261 568 Y C 0.617 176.533 175.900 0.027 0.000 1.084 568 Y CA -0.098 58.062 58.100 0.101 0.000 1.248 568 Y CB 1.259 39.863 38.460 0.240 0.000 1.270 568 Y HN -0.196 nan 8.280 nan 0.000 0.524 569 T N -0.101 114.523 114.554 0.117 0.000 2.821 569 T HA 0.461 4.806 4.350 -0.009 0.000 0.306 569 T C -1.649 173.056 174.700 0.008 0.000 1.313 569 T CA -0.631 61.493 62.100 0.040 0.000 1.012 569 T CB 1.609 70.497 68.868 0.033 0.000 1.298 569 T HN -0.180 nan 8.240 nan 0.000 0.502 570 Q N 1.409 121.206 119.800 -0.006 0.000 2.552 570 Q HA 0.527 4.862 4.340 -0.009 0.000 0.289 570 Q C -0.213 175.782 176.000 -0.007 0.000 1.097 570 Q CA -0.934 54.862 55.803 -0.012 0.000 0.812 570 Q CB 1.955 30.683 28.738 -0.017 0.000 1.460 570 Q HN 0.705 nan 8.270 nan 0.000 0.452 571 M N 0.085 119.677 119.600 -0.014 0.000 2.219 571 M HA 0.420 4.894 4.480 -0.009 0.000 0.307 571 M C 0.590 176.900 176.300 0.016 0.000 1.116 571 M CA 0.650 55.946 55.300 -0.007 0.000 1.181 571 M CB 0.330 32.913 32.600 -0.028 0.000 1.410 571 M HN 0.827 nan 8.290 nan 0.000 0.454 572 G N -0.586 108.227 108.800 0.021 0.000 2.489 572 G HA2 0.641 4.596 3.960 -0.009 0.000 0.305 572 G HA3 0.641 4.596 3.960 -0.009 0.000 0.305 572 G C -1.581 173.221 174.900 -0.164 0.000 1.311 572 G CA -0.212 44.907 45.100 0.031 0.000 0.813 572 G HN 0.953 nan 8.290 nan 0.000 0.480 573 G N -1.324 107.237 108.800 -0.399 0.000 2.455 573 G HA2 0.827 4.782 3.960 -0.009 0.000 0.298 573 G HA3 0.827 4.782 3.960 -0.009 0.000 0.298 573 G C -0.257 174.002 174.900 -1.067 0.000 1.349 573 G CA 0.746 45.204 45.100 -1.070 0.000 1.220 573 G HN 2.049 nan 8.290 nan 0.000 0.598 574 G N -1.226 106.724 108.800 -1.417 0.000 2.321 574 G HA2 0.656 4.611 3.960 -0.009 0.000 0.296 574 G HA3 0.656 4.611 3.960 -0.009 0.000 0.296 574 G C -1.885 172.703 174.900 -0.520 0.000 1.287 574 G CA 0.187 44.710 45.100 -0.961 0.000 0.846 574 G HN 1.662 nan 8.290 nan 0.000 0.508 575 V N -0.439 119.493 119.914 0.031 0.000 2.656 575 V HA 0.772 4.886 4.120 -0.009 0.000 0.307 575 V C -0.802 175.371 176.094 0.133 0.000 1.051 575 V CA -0.642 61.748 62.300 0.151 0.000 0.893 575 V CB 1.786 33.661 31.823 0.088 0.000 0.999 575 V HN 0.893 nan 8.190 nan 0.000 0.426 576 V N 6.625 126.567 119.914 0.046 0.000 2.459 576 V HA 0.579 4.694 4.120 -0.009 0.000 0.295 576 V C -0.433 175.414 176.094 -0.412 0.000 1.029 576 V CA -0.557 61.613 62.300 -0.217 0.000 0.874 576 V CB 1.849 33.537 31.823 -0.224 0.000 0.985 576 V HN 0.665 nan 8.190 nan 0.000 0.438 577 V N 5.183 124.675 119.914 -0.704 0.000 2.448 577 V HA 0.565 4.680 4.120 -0.009 0.000 0.295 577 V C -0.690 175.071 176.094 -0.556 0.000 1.025 577 V CA -0.485 61.419 62.300 -0.661 0.000 0.859 577 V CB 1.347 32.458 31.823 -1.188 0.000 0.988 577 V HN 0.650 nan 8.190 nan 0.000 0.431 578 F N 2.388 122.209 119.950 -0.214 0.000 2.507 578 F HA 0.823 5.346 4.527 -0.008 0.000 0.327 578 F C 0.577 176.289 175.800 -0.147 0.000 1.068 578 F CA -0.314 57.587 58.000 -0.165 0.000 0.965 578 F CB 2.283 41.178 39.000 -0.175 0.000 1.192 578 F HN 0.589 nan 8.300 nan 0.000 0.476 579 S N 0.955 116.664 115.700 0.015 0.000 2.625 579 S HA 0.632 5.097 4.470 -0.009 0.000 0.271 579 S C -1.274 173.252 174.600 -0.124 0.000 1.161 579 S CA -1.146 56.952 58.200 -0.170 0.000 0.820 579 S CB 0.908 63.902 63.200 -0.344 0.000 1.137 579 S HN 0.577 nan 8.310 nan 0.000 0.470 580 L N 2.348 123.471 121.223 -0.167 0.000 2.559 580 L HA 0.160 4.495 4.340 -0.009 0.000 0.274 580 L C 0.113 176.947 176.870 -0.060 0.000 1.205 580 L CA 0.542 55.317 54.840 -0.109 0.000 0.907 580 L CB -0.465 41.524 42.059 -0.117 0.000 1.153 580 L HN 0.861 nan 8.230 nan 0.000 0.490 581 D N 2.259 122.650 120.400 -0.016 0.000 3.077 581 D HA -0.212 4.423 4.640 -0.009 0.000 0.217 581 D C 1.133 177.449 176.300 0.025 0.000 1.162 581 D CA 1.356 55.364 54.000 0.013 0.000 0.943 581 D CB -1.199 39.603 40.800 0.003 0.000 1.122 581 D HN 1.101 nan 8.370 nan 0.000 0.413 582 G N 0.799 109.612 108.800 0.021 0.000 2.179 582 G HA2 -0.414 3.541 3.960 -0.009 0.000 0.257 582 G HA3 -0.414 3.541 3.960 -0.009 0.000 0.257 582 G C 0.262 175.201 174.900 0.064 0.000 1.010 582 G CA 0.945 46.070 45.100 0.041 0.000 0.736 582 G HN 0.678 nan 8.290 nan 0.000 0.513 583 K N 0.269 120.690 120.400 0.034 0.000 2.489 583 K HA 0.467 4.782 4.320 -0.009 0.000 0.278 583 K C 0.962 177.654 176.600 0.154 0.000 1.000 583 K CA 0.797 57.116 56.287 0.054 0.000 1.012 583 K CB -0.020 32.475 32.500 -0.008 0.000 0.903 583 K HN 0.736 nan 8.250 nan 0.000 0.485 584 G N 2.982 111.894 108.800 0.187 0.000 2.634 584 G HA2 0.253 4.208 3.960 -0.009 0.000 0.309 584 G HA3 0.253 4.208 3.960 -0.009 0.000 0.309 584 G C -2.438 172.512 174.900 0.084 0.000 1.299 584 G CA -0.820 44.438 45.100 0.264 0.000 0.798 584 G HN 0.461 nan 8.290 nan 0.000 0.490 585 P HA 0.039 nan 4.420 nan 0.000 0.230 585 P C -0.125 176.899 177.300 -0.460 0.000 1.158 585 P CA 0.943 63.818 63.100 -0.376 0.000 0.769 585 P CB 0.089 31.345 31.700 -0.740 0.000 0.807 586 Y N -0.393 119.915 120.300 0.014 0.000 2.720 586 Y HA 0.180 4.724 4.550 -0.011 0.000 0.277 586 Y C 1.424 177.339 175.900 0.026 0.000 1.144 586 Y CA -0.683 57.422 58.100 0.008 0.000 1.221 586 Y CB -0.487 37.973 38.460 -0.000 0.000 1.163 586 Y HN -0.164 nan 8.280 nan 0.000 0.537 587 D N 0.084 120.552 120.400 0.115 0.000 2.178 587 D HA -0.148 4.487 4.640 -0.009 0.000 0.201 587 D C 0.456 176.802 176.300 0.076 0.000 0.980 587 D CA 1.368 55.421 54.000 0.088 0.000 0.842 587 D CB 0.065 40.902 40.800 0.062 0.000 0.948 587 D HN 0.225 nan 8.370 nan 0.000 0.472 588 D N 0.125 120.570 120.400 0.075 0.000 2.411 588 D HA 0.057 4.691 4.640 -0.009 0.000 0.225 588 D C -1.708 174.653 176.300 0.102 0.000 1.156 588 D CA -2.098 51.944 54.000 0.069 0.000 0.874 588 D CB 1.385 42.215 40.800 0.049 0.000 1.034 588 D HN -0.001 nan 8.370 nan 0.000 0.502 589 P HA -0.052 nan 4.420 nan 0.000 0.230 589 P C 0.570 177.905 177.300 0.058 0.000 1.158 589 P CA 0.356 63.504 63.100 0.079 0.000 0.769 589 P CB 0.457 32.183 31.700 0.043 0.000 0.807 590 N N -0.078 118.657 118.700 0.057 0.000 2.457 590 N HA -0.011 4.724 4.740 -0.009 0.000 0.180 590 N C 0.536 176.083 175.510 0.062 0.000 1.050 590 N CA 0.322 53.399 53.050 0.044 0.000 0.906 590 N CB -0.185 38.319 38.487 0.028 0.000 0.968 590 N HN 0.077 nan 8.380 nan 0.000 0.445 591 V N 1.030 121.008 119.914 0.107 0.000 2.599 591 V HA 0.150 4.265 4.120 -0.009 0.000 0.300 591 V C 1.490 177.701 176.094 0.195 0.000 1.034 591 V CA 0.942 63.324 62.300 0.137 0.000 1.115 591 V CB 0.378 32.288 31.823 0.145 0.000 0.934 591 V HN 0.598 nan 8.190 nan 0.000 0.485 592 G N 3.326 112.206 108.800 0.133 0.000 2.184 592 G HA2 -0.190 3.765 3.960 -0.009 0.000 0.264 592 G HA3 -0.190 3.765 3.960 -0.009 0.000 0.264 592 G C 0.135 175.064 174.900 0.048 0.000 0.975 592 G CA 0.111 45.279 45.100 0.114 0.000 0.642 592 G HN 0.635 nan 8.290 nan 0.000 0.536 593 E N -1.079 119.146 120.200 0.042 0.000 2.371 593 E HA 0.352 4.697 4.350 -0.009 0.000 0.257 593 E C 0.282 176.951 176.600 0.114 0.000 1.134 593 E CA -0.817 55.620 56.400 0.063 0.000 0.919 593 E CB 0.619 30.349 29.700 0.051 0.000 1.025 593 E HN 0.320 nan 8.360 nan 0.000 0.438 594 W N 0.910 122.199 121.300 -0.019 0.000 2.190 594 W HA 0.279 4.933 4.660 -0.009 0.000 0.330 594 W C 0.777 177.291 176.519 -0.008 0.000 1.299 594 W CA 0.912 58.250 57.345 -0.012 0.000 1.215 594 W CB 0.339 29.791 29.460 -0.013 0.000 1.147 594 W HN 0.565 nan 8.180 nan 0.000 0.563 595 K N 2.355 122.274 120.400 -0.801 0.000 2.705 595 K HA 0.582 4.897 4.320 -0.009 0.000 0.197 595 K C 0.432 176.216 176.600 -1.360 0.000 1.624 595 K CA 1.076 56.823 56.287 -0.900 0.000 1.197 595 K CB 0.371 32.628 32.500 -0.404 0.000 1.603 595 K HN 1.163 nan 8.250 nan 0.000 0.597 596 S N 0.000 114.984 115.700 -1.193 0.000 2.498 596 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 596 S CA 0.000 nan 58.200 nan 0.000 1.107 596 S CB 0.000 nan 63.200 nan 0.000 0.593 596 S HN 0.000 nan 8.310 nan 0.000 0.517