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 1pv4_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLTELKNTPV SELITLGENX GLENLARXRK QDIIFAILKQ HAKSGEDIFG DATA SEQUENCE DGVLEILQDG FGFLRSADSS YLAGPDDIYV SPSQIRRFNL RTGDTISGKI DATA SEQUENCE RPPKEGERYF ALLKVNEVNF DKPENXXNKI LFENLTPLHA NSRLRXXXXX DATA SEQUENCE GSTEDLTARV LDLASPIGRG QRGLIVAPPK AGKTXLLQNI AQSIAYNHPD DATA SEQUENCE CVLXVLLIDE RPEEVTEXQR LVKGEVVAST FDEPASRHVQ VAEXVIEKAK DATA SEQUENCE RLVEHKKDVI ILLDSITRLA RAYNTVVPAX XXVLTGGVDA NALHRPKRFF DATA SEQUENCE GAARNVEEGG SLTIIATALI DTGSKXDEVI YEEFKGTGNX ELHLSRKIAE DATA SEQUENCE KRVFPAIDYN RSGTRKEELL TTQEELQKXW ILRKIIHPXG EIDAXEFLIN DATA SEQUENCE KLAXTKTNDD FFEXXK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.486 175.510 -0.040 0.000 1.280 2 N CA 0.000 53.073 53.050 0.038 0.000 0.885 2 N CB 0.000 38.557 38.487 0.117 0.000 1.341 3 L N 2.612 123.781 121.223 -0.090 0.000 1.989 3 L HA -0.155 4.188 4.340 0.004 0.000 0.211 3 L C 2.438 179.272 176.870 -0.060 0.000 1.071 3 L CA 2.661 57.418 54.840 -0.138 0.000 0.749 3 L CB -0.300 41.622 42.059 -0.227 0.000 0.890 3 L HN 0.871 nan 8.230 nan 0.000 0.431 4 T N -1.961 112.576 114.554 -0.027 0.000 2.777 4 T HA -0.221 4.132 4.350 0.004 0.000 0.266 4 T C 1.672 176.371 174.700 -0.000 0.000 1.040 4 T CA 1.564 63.660 62.100 -0.006 0.000 1.141 4 T CB -0.352 68.519 68.868 0.006 0.000 0.868 4 T HN 0.452 nan 8.240 nan 0.000 0.444 5 E N 0.587 120.789 120.200 0.004 0.000 2.097 5 E HA -0.124 4.228 4.350 0.004 0.000 0.196 5 E C 2.277 178.880 176.600 0.005 0.000 1.000 5 E CA 1.424 57.829 56.400 0.008 0.000 0.804 5 E CB -0.330 29.379 29.700 0.015 0.000 0.740 5 E HN 0.522 nan 8.360 nan 0.000 0.454 6 L N 0.853 122.073 121.223 -0.004 0.000 1.961 6 L HA -0.237 4.105 4.340 0.004 0.000 0.210 6 L C 2.477 179.353 176.870 0.008 0.000 1.072 6 L CA 1.672 56.512 54.840 -0.000 0.000 0.749 6 L CB -0.405 41.647 42.059 -0.012 0.000 0.889 6 L HN 0.093 nan 8.230 nan 0.000 0.432 7 K N -0.459 119.944 120.400 0.006 0.000 2.160 7 K HA -0.185 4.138 4.320 0.004 0.000 0.206 7 K C 1.428 178.035 176.600 0.012 0.000 1.047 7 K CA 1.610 57.906 56.287 0.014 0.000 0.930 7 K CB -0.458 32.051 32.500 0.015 0.000 0.720 7 K HN 0.252 nan 8.250 nan 0.000 0.450 8 N N 1.038 119.743 118.700 0.008 0.000 2.461 8 N HA -0.042 4.700 4.740 0.004 0.000 0.188 8 N C -0.047 175.468 175.510 0.009 0.000 1.134 8 N CA 0.767 53.822 53.050 0.007 0.000 0.878 8 N CB 0.272 38.762 38.487 0.006 0.000 0.972 8 N HN 0.422 nan 8.380 nan 0.000 0.456 9 T N -0.758 113.803 114.554 0.012 0.000 2.837 9 T HA 0.440 4.793 4.350 0.004 0.000 0.285 9 T C -2.773 171.936 174.700 0.014 0.000 0.984 9 T CA -2.033 60.075 62.100 0.013 0.000 1.049 9 T CB 1.984 70.861 68.868 0.016 0.000 0.947 9 T HN -0.198 nan 8.240 nan 0.000 0.472 10 P HA 0.029 nan 4.420 nan 0.000 0.267 10 P C 1.372 178.681 177.300 0.016 0.000 1.201 10 P CA -0.431 62.676 63.100 0.013 0.000 0.775 10 P CB 0.353 32.060 31.700 0.011 0.000 0.854 11 V N 1.449 121.373 119.914 0.016 0.000 2.255 11 V HA -0.289 3.833 4.120 0.004 0.000 0.247 11 V C 2.209 178.314 176.094 0.019 0.000 1.051 11 V CA 2.594 64.906 62.300 0.020 0.000 1.018 11 V CB -1.981 29.853 31.823 0.019 0.000 0.641 11 V HN 0.634 nan 8.190 nan 0.000 0.445 12 S N 0.913 116.622 115.700 0.015 0.000 2.380 12 S HA -0.365 4.107 4.470 0.004 0.000 0.229 12 S C 1.849 176.458 174.600 0.015 0.000 1.050 12 S CA 2.135 60.343 58.200 0.014 0.000 1.100 12 S CB -0.766 62.441 63.200 0.011 0.000 0.984 12 S HN 0.743 nan 8.310 nan 0.000 0.434 13 E N 1.123 121.332 120.200 0.015 0.000 2.110 13 E HA -0.039 4.314 4.350 0.004 0.000 0.193 13 E C 2.147 178.759 176.600 0.019 0.000 0.988 13 E CA 0.910 57.320 56.400 0.016 0.000 0.804 13 E CB -0.351 29.358 29.700 0.015 0.000 0.745 13 E HN 0.429 nan 8.360 nan 0.000 0.458 14 L N 0.990 122.226 121.223 0.022 0.000 1.989 14 L HA -0.224 4.118 4.340 0.004 0.000 0.211 14 L C 2.462 179.348 176.870 0.027 0.000 1.071 14 L CA 1.052 55.908 54.840 0.027 0.000 0.749 14 L CB -0.441 41.636 42.059 0.031 0.000 0.890 14 L HN 0.240 nan 8.230 nan 0.000 0.431 15 I N -0.033 120.551 120.570 0.024 0.000 2.118 15 I HA -0.334 3.839 4.170 0.004 0.000 0.241 15 I C 2.703 178.831 176.117 0.018 0.000 1.070 15 I CA 2.281 63.594 61.300 0.022 0.000 1.327 15 I CB -1.451 36.560 38.000 0.019 0.000 1.034 15 I HN 0.448 nan 8.210 nan 0.000 0.405 16 T N -0.148 114.415 114.554 0.016 0.000 2.962 16 T HA -0.122 4.230 4.350 0.004 0.000 0.270 16 T C 1.950 176.659 174.700 0.014 0.000 1.088 16 T CA 0.707 62.815 62.100 0.013 0.000 1.127 16 T CB -0.505 68.370 68.868 0.011 0.000 0.883 16 T HN 0.305 nan 8.240 nan 0.000 0.493 17 L N 0.960 122.195 121.223 0.019 0.000 1.948 17 L HA 0.098 4.441 4.340 0.004 0.000 0.212 17 L C 2.991 179.873 176.870 0.020 0.000 1.074 17 L CA 1.939 56.794 54.840 0.023 0.000 0.753 17 L CB -1.131 40.947 42.059 0.032 0.000 0.888 17 L HN 0.455 nan 8.230 nan 0.000 0.432 18 G N -1.224 107.589 108.800 0.022 0.000 2.469 18 G HA2 -0.301 3.662 3.960 0.004 0.000 0.220 18 G HA3 -0.301 3.662 3.960 0.004 0.000 0.220 18 G C 1.348 176.251 174.900 0.005 0.000 1.136 18 G CA 0.907 46.017 45.100 0.015 0.000 0.759 18 G HN 0.504 nan 8.290 nan 0.000 0.562 19 E N 0.395 120.599 120.200 0.007 0.000 2.118 19 E HA -0.098 4.254 4.350 0.004 0.000 0.195 19 E C 0.943 177.541 176.600 -0.002 0.000 0.992 19 E CA 0.376 56.778 56.400 0.003 0.000 0.804 19 E CB -0.020 29.683 29.700 0.006 0.000 0.741 19 E HN 0.344 nan 8.360 nan 0.000 0.458 23 L N 1.761 122.976 121.223 -0.014 0.000 2.319 23 L HA 0.409 4.751 4.340 0.004 0.000 0.280 23 L C 0.429 177.299 176.870 -0.000 0.000 1.099 23 L CA -0.226 54.609 54.840 -0.007 0.000 0.828 23 L CB 1.299 43.356 42.059 -0.003 0.000 1.150 23 L HN 0.162 nan 8.230 nan 0.000 0.442 24 E N 2.492 122.693 120.200 0.002 0.000 2.343 24 E HA 0.059 4.411 4.350 0.004 0.000 0.269 24 E C -0.168 176.437 176.600 0.008 0.000 1.047 24 E CA -0.699 55.703 56.400 0.004 0.000 0.874 24 E CB 0.633 30.334 29.700 0.003 0.000 1.033 24 E HN 0.387 nan 8.360 nan 0.000 0.409 25 N N 2.979 121.684 118.700 0.008 0.000 1.830 25 N HA -0.192 4.551 4.740 0.004 0.000 0.306 25 N C 0.002 175.521 175.510 0.015 0.000 1.266 25 N CA 0.656 53.712 53.050 0.010 0.000 0.920 25 N CB -0.084 38.408 38.487 0.008 0.000 1.234 25 N HN 0.479 nan 8.380 nan 0.000 0.498 26 L N 0.409 121.643 121.223 0.018 0.000 2.585 26 L HA 0.116 4.459 4.340 0.004 0.000 0.226 26 L C 2.139 179.023 176.870 0.024 0.000 1.113 26 L CA 0.195 55.050 54.840 0.025 0.000 0.876 26 L CB -0.280 41.798 42.059 0.031 0.000 1.072 26 L HN 0.508 nan 8.230 nan 0.000 0.468 27 A N 0.488 123.320 122.820 0.019 0.000 1.969 27 A HA -0.231 4.092 4.320 0.004 0.000 0.223 27 A C 1.713 179.307 177.584 0.018 0.000 1.218 27 A CA 1.547 53.594 52.037 0.018 0.000 0.667 27 A CB -0.426 18.582 19.000 0.014 0.000 0.826 27 A HN 0.257 nan 8.150 nan 0.000 0.472 31 K N 1.199 121.623 120.400 0.041 0.000 2.077 31 K HA -0.316 4.006 4.320 0.004 0.000 0.213 31 K C 1.079 177.722 176.600 0.071 0.000 1.051 31 K CA 2.369 58.685 56.287 0.048 0.000 0.929 31 K CB 0.095 32.618 32.500 0.038 0.000 0.715 31 K HN 0.432 nan 8.250 nan 0.000 0.451 32 Q N 1.041 120.884 119.800 0.072 0.000 1.948 32 Q HA -0.189 4.153 4.340 0.004 0.000 0.205 32 Q C 1.850 177.943 176.000 0.154 0.000 0.992 32 Q CA 2.259 58.123 55.803 0.102 0.000 0.849 32 Q CB -0.470 28.311 28.738 0.072 0.000 0.918 32 Q HN 0.353 nan 8.270 nan 0.000 0.421 33 D N 0.054 120.531 120.400 0.128 0.000 2.191 33 D HA -0.222 4.420 4.640 0.004 0.000 0.190 33 D C 1.864 178.291 176.300 0.212 0.000 1.007 33 D CA 1.448 55.559 54.000 0.185 0.000 0.865 33 D CB -0.388 40.482 40.800 0.117 0.000 0.929 33 D HN 0.290 nan 8.370 nan 0.000 0.447 34 I N 0.500 121.152 120.570 0.137 0.000 2.113 34 I HA -0.234 3.939 4.170 0.004 0.000 0.238 34 I C 2.598 178.788 176.117 0.121 0.000 1.070 34 I CA 0.701 62.065 61.300 0.107 0.000 1.332 34 I CB -0.293 37.750 38.000 0.072 0.000 1.044 34 I HN -0.027 nan 8.210 nan 0.000 0.402 35 I N 0.552 121.199 120.570 0.128 0.000 2.091 35 I HA -0.393 3.780 4.170 0.004 0.000 0.240 35 I C 2.624 178.863 176.117 0.202 0.000 1.046 35 I CA 2.011 63.390 61.300 0.131 0.000 1.306 35 I CB -0.493 37.578 38.000 0.118 0.000 1.018 35 I HN 0.213 nan 8.210 nan 0.000 0.404 36 F N 1.553 121.591 119.950 0.146 0.000 2.236 36 F HA -0.255 4.275 4.527 0.005 0.000 0.302 36 F C 2.255 178.164 175.800 0.182 0.000 1.073 36 F CA 1.325 59.470 58.000 0.242 0.000 1.336 36 F CB -0.325 38.792 39.000 0.195 0.000 1.040 36 F HN 0.040 nan 8.300 nan 0.000 0.507 37 A N 0.715 123.552 122.820 0.028 0.000 1.854 37 A HA -0.070 4.253 4.320 0.004 0.000 0.214 37 A C 2.234 179.778 177.584 -0.067 0.000 1.192 37 A CA 1.633 53.615 52.037 -0.092 0.000 0.611 37 A CB -1.153 17.858 19.000 0.020 0.000 0.832 37 A HN 0.406 nan 8.150 nan 0.000 0.442 38 I N 0.023 120.603 120.570 0.016 0.000 2.145 38 I HA -0.331 3.842 4.170 0.004 0.000 0.244 38 I C 2.387 178.561 176.117 0.095 0.000 1.075 38 I CA 1.439 62.773 61.300 0.057 0.000 1.332 38 I CB -0.401 37.642 38.000 0.072 0.000 1.033 38 I HN 0.292 nan 8.210 nan 0.000 0.410 39 L N 0.073 121.326 121.223 0.050 0.000 2.083 39 L HA -0.225 4.118 4.340 0.004 0.000 0.209 39 L C 2.567 179.462 176.870 0.042 0.000 1.083 39 L CA 1.457 56.333 54.840 0.059 0.000 0.752 39 L CB -0.553 41.581 42.059 0.125 0.000 0.899 39 L HN 0.184 nan 8.230 nan 0.000 0.433 40 K N -0.556 119.774 120.400 -0.117 0.000 2.057 40 K HA -0.220 4.103 4.320 0.004 0.000 0.206 40 K C 2.194 178.746 176.600 -0.080 0.000 1.050 40 K CA 1.108 57.281 56.287 -0.190 0.000 0.935 40 K CB -0.079 32.176 32.500 -0.409 0.000 0.715 40 K HN 0.071 nan 8.250 nan 0.000 0.439 41 Q N 0.807 120.574 119.800 -0.055 0.000 2.181 41 Q HA -0.146 4.197 4.340 0.004 0.000 0.205 41 Q C 0.412 176.365 176.000 -0.078 0.000 0.980 41 Q CA 1.582 57.348 55.803 -0.061 0.000 0.862 41 Q CB -0.337 28.363 28.738 -0.063 0.000 0.905 41 Q HN 0.360 nan 8.270 nan 0.000 0.429 42 H N -0.798 118.237 119.070 -0.059 0.000 3.269 42 H HA 0.177 4.736 4.556 0.004 0.000 0.285 42 H C 0.642 175.939 175.328 -0.053 0.000 1.108 42 H CA 0.528 56.544 56.048 -0.055 0.000 1.219 42 H CB -0.355 29.367 29.762 -0.067 0.000 1.295 42 H HN 0.308 nan 8.280 nan 0.000 0.673 43 A N 0.852 123.671 122.820 -0.001 0.000 2.259 43 A HA -0.044 4.279 4.320 0.004 0.000 0.208 43 A C 1.858 179.427 177.584 -0.025 0.000 1.201 43 A CA 0.199 52.227 52.037 -0.016 0.000 0.824 43 A CB -0.228 18.750 19.000 -0.035 0.000 0.838 43 A HN 0.588 nan 8.150 nan 0.000 0.485 44 K N -1.537 118.836 120.400 -0.044 0.000 2.358 44 K HA 0.416 4.738 4.320 0.004 0.000 0.197 44 K C -0.193 176.390 176.600 -0.028 0.000 1.025 44 K CA 0.316 56.568 56.287 -0.057 0.000 1.104 44 K CB 0.172 32.604 32.500 -0.114 0.000 0.855 44 K HN 0.045 nan 8.250 nan 0.000 0.531 45 S N -0.951 114.752 115.700 0.005 0.000 2.756 45 S HA 0.277 4.750 4.470 0.004 0.000 0.295 45 S C -0.970 173.649 174.600 0.031 0.000 0.945 45 S CA -0.662 57.549 58.200 0.019 0.000 0.838 45 S CB 0.918 64.130 63.200 0.020 0.000 1.042 45 S HN 0.482 nan 8.310 nan 0.000 0.467 46 G N 0.860 109.673 108.800 0.021 0.000 2.467 46 G HA2 0.561 4.524 3.960 0.004 0.000 0.257 46 G HA3 0.561 4.524 3.960 0.004 0.000 0.257 46 G C -0.299 174.612 174.900 0.018 0.000 1.227 46 G CA 0.004 45.113 45.100 0.015 0.000 0.835 46 G HN 0.915 nan 8.290 nan 0.000 0.556 47 E N 0.699 120.896 120.200 -0.004 0.000 2.529 47 E HA -0.128 4.225 4.350 0.004 0.000 0.283 47 E C -0.650 175.895 176.600 -0.091 0.000 1.022 47 E CA 0.481 56.886 56.400 0.009 0.000 0.834 47 E CB -0.863 28.886 29.700 0.082 0.000 1.371 47 E HN 0.499 nan 8.360 nan 0.000 0.399 48 D N -0.229 120.024 120.400 -0.245 0.000 2.500 48 D HA 0.315 4.958 4.640 0.004 0.000 0.218 48 D C 0.071 175.964 176.300 -0.677 0.000 1.140 48 D CA 0.348 54.161 54.000 -0.313 0.000 0.830 48 D CB 0.880 41.664 40.800 -0.026 0.000 1.055 48 D HN 0.220 nan 8.370 nan 0.000 0.512 49 I N 1.031 121.101 120.570 -0.832 0.000 2.534 49 I HA 0.318 4.490 4.170 0.004 0.000 0.288 49 I C -1.300 174.288 176.117 -0.882 0.000 1.077 49 I CA -0.673 60.169 61.300 -0.764 0.000 1.051 49 I CB 1.746 39.555 38.000 -0.318 0.000 1.234 49 I HN -0.330 nan 8.210 nan 0.000 0.425 50 F N 3.376 123.271 119.950 -0.093 0.000 2.577 50 F HA 0.846 5.375 4.527 0.004 0.000 0.318 50 F C 0.566 176.312 175.800 -0.091 0.000 1.065 50 F CA -0.836 57.121 58.000 -0.072 0.000 0.929 50 F CB 2.015 40.976 39.000 -0.065 0.000 1.237 50 F HN 0.353 nan 8.300 nan 0.000 0.468 51 G N 0.002 108.895 108.800 0.155 0.000 2.798 51 G HA2 0.604 4.567 3.960 0.004 0.000 0.286 51 G HA3 0.604 4.567 3.960 0.004 0.000 0.286 51 G C -2.316 172.609 174.900 0.042 0.000 1.389 51 G CA -0.817 44.316 45.100 0.055 0.000 0.894 51 G HN 0.841 nan 8.290 nan 0.000 0.488 52 D N -1.859 118.552 120.400 0.019 0.000 2.795 52 D HA 0.560 5.203 4.640 0.004 0.000 0.206 52 D C -0.201 176.107 176.300 0.012 0.000 1.278 52 D CA 0.065 54.062 54.000 -0.005 0.000 0.839 52 D CB 1.209 42.003 40.800 -0.010 0.000 1.700 52 D HN 0.997 nan 8.370 nan 0.000 0.549 53 G N 0.287 109.087 108.800 0.000 0.000 2.606 53 G HA2 0.521 4.484 3.960 0.004 0.000 0.300 53 G HA3 0.521 4.484 3.960 0.004 0.000 0.300 53 G C -1.559 173.350 174.900 0.015 0.000 1.360 53 G CA -0.740 44.384 45.100 0.039 0.000 0.783 53 G HN 0.644 nan 8.290 nan 0.000 0.484 54 V N 0.704 120.652 119.914 0.058 0.000 2.394 54 V HA 0.493 4.616 4.120 0.004 0.000 0.282 54 V C 0.045 176.109 176.094 -0.051 0.000 1.031 54 V CA -0.722 61.567 62.300 -0.018 0.000 0.881 54 V CB 1.275 33.063 31.823 -0.057 0.000 0.982 54 V HN 0.715 nan 8.190 nan 0.000 0.451 55 L N 4.399 125.577 121.223 -0.074 0.000 2.367 55 L HA 0.424 4.766 4.340 0.004 0.000 0.275 55 L C 0.107 176.936 176.870 -0.069 0.000 1.129 55 L CA 0.561 55.365 54.840 -0.060 0.000 0.839 55 L CB 0.752 42.769 42.059 -0.070 0.000 1.133 55 L HN 0.880 nan 8.230 nan 0.000 0.453 56 E N 5.237 125.418 120.200 -0.032 0.000 2.191 56 E HA 0.443 4.796 4.350 0.004 0.000 0.263 56 E C -1.354 175.213 176.600 -0.056 0.000 0.881 56 E CA -0.505 55.871 56.400 -0.039 0.000 0.757 56 E CB 0.952 30.644 29.700 -0.014 0.000 1.147 56 E HN 0.660 nan 8.360 nan 0.000 0.414 57 I N 5.923 126.437 120.570 -0.093 0.000 2.304 57 I HA 0.227 4.400 4.170 0.004 0.000 0.291 57 I C -0.013 175.986 176.117 -0.197 0.000 1.018 57 I CA -0.656 60.551 61.300 -0.156 0.000 1.260 57 I CB 0.609 38.542 38.000 -0.112 0.000 1.390 57 I HN 0.453 nan 8.210 nan 0.000 0.475 58 L N 5.158 126.154 121.223 -0.378 0.000 2.421 58 L HA 0.181 4.524 4.340 0.004 0.000 0.263 58 L C 1.400 178.111 176.870 -0.265 0.000 1.122 58 L CA -0.379 54.254 54.840 -0.345 0.000 0.804 58 L CB 0.976 42.735 42.059 -0.501 0.000 1.150 58 L HN 0.589 nan 8.230 nan 0.000 0.457 59 Q N 0.864 120.590 119.800 -0.124 0.000 2.152 59 Q HA -0.230 4.112 4.340 0.004 0.000 0.206 59 Q C 1.274 177.265 176.000 -0.014 0.000 0.985 59 Q CA 1.676 57.449 55.803 -0.050 0.000 0.863 59 Q CB -0.194 28.539 28.738 -0.008 0.000 0.904 59 Q HN 0.517 nan 8.270 nan 0.000 0.422 60 D N -1.555 118.858 120.400 0.021 0.000 2.322 60 D HA -0.134 4.509 4.640 0.004 0.000 0.210 60 D C 1.180 177.573 176.300 0.156 0.000 0.983 60 D CA 1.533 55.630 54.000 0.162 0.000 0.902 60 D CB -0.230 40.837 40.800 0.445 0.000 0.905 60 D HN 0.523 nan 8.370 nan 0.000 0.483 61 G N -0.664 108.147 108.800 0.018 0.000 2.284 61 G HA2 -0.247 3.715 3.960 0.004 0.000 0.216 61 G HA3 -0.247 3.715 3.960 0.004 0.000 0.216 61 G C 0.460 175.373 174.900 0.022 0.000 1.009 61 G CA 0.050 45.166 45.100 0.027 0.000 0.625 61 G HN 0.401 nan 8.290 nan 0.000 0.501 62 F N 1.232 121.198 119.950 0.026 0.000 2.368 62 F HA 0.782 5.312 4.527 0.004 0.000 0.308 62 F C 0.713 176.451 175.800 -0.103 0.000 1.198 62 F CA -0.461 57.510 58.000 -0.049 0.000 1.130 62 F CB 0.774 39.829 39.000 0.092 0.000 1.300 62 F HN 0.497 nan 8.300 nan 0.000 0.537 63 G N -0.214 108.466 108.800 -0.199 0.000 2.725 63 G HA2 0.660 4.622 3.960 0.004 0.000 0.288 63 G HA3 0.660 4.622 3.960 0.004 0.000 0.288 63 G C -2.401 172.282 174.900 -0.363 0.000 1.399 63 G CA -0.921 44.036 45.100 -0.238 0.000 0.859 63 G HN 0.592 nan 8.290 nan 0.000 0.479 64 F N -0.584 119.329 119.950 -0.063 0.000 2.578 64 F HA 0.480 5.010 4.527 0.005 0.000 0.311 64 F C 0.015 175.791 175.800 -0.040 0.000 1.094 64 F CA -0.678 57.307 58.000 -0.026 0.000 0.923 64 F CB 2.464 41.463 39.000 -0.002 0.000 1.230 64 F HN 0.144 nan 8.300 nan 0.000 0.450 65 L N 4.886 126.210 121.223 0.168 0.000 2.295 65 L HA 0.473 4.816 4.340 0.004 0.000 0.288 65 L C 0.133 177.094 176.870 0.152 0.000 1.079 65 L CA -0.380 54.523 54.840 0.105 0.000 0.830 65 L CB 0.276 42.371 42.059 0.059 0.000 1.200 65 L HN 0.591 nan 8.230 nan 0.000 0.438 66 R N 1.645 122.230 120.500 0.141 0.000 2.553 66 R HA 0.515 4.858 4.340 0.004 0.000 0.263 66 R C 0.005 176.445 176.300 0.233 0.000 1.066 66 R CA -0.593 55.611 56.100 0.173 0.000 1.135 66 R CB 1.374 31.787 30.300 0.188 0.000 1.148 66 R HN 0.630 nan 8.270 nan 0.000 0.558 67 S N -0.702 115.120 115.700 0.204 0.000 2.482 67 S HA 0.422 4.895 4.470 0.004 0.000 0.303 67 S C 0.513 175.059 174.600 -0.091 0.000 1.091 67 S CA -0.660 57.606 58.200 0.110 0.000 1.057 67 S CB 2.030 65.252 63.200 0.038 0.000 1.031 67 S HN 0.704 nan 8.310 nan 0.000 0.485 68 A N 2.097 124.823 122.820 -0.157 0.000 2.015 68 A HA -0.078 4.245 4.320 0.004 0.000 0.219 68 A C 1.883 179.252 177.584 -0.357 0.000 1.163 68 A CA 1.377 53.087 52.037 -0.545 0.000 0.646 68 A CB -0.809 18.078 19.000 -0.189 0.000 0.806 68 A HN 0.991 nan 8.150 nan 0.000 0.448 69 D N -0.654 119.643 120.400 -0.172 0.000 2.263 69 D HA -0.076 4.566 4.640 0.004 0.000 0.208 69 D C 1.371 177.592 176.300 -0.133 0.000 0.971 69 D CA 1.399 55.328 54.000 -0.119 0.000 0.867 69 D CB -0.263 40.501 40.800 -0.060 0.000 0.929 69 D HN 0.297 nan 8.370 nan 0.000 0.492 70 S N -0.723 114.880 115.700 -0.162 0.000 2.556 70 S HA 0.088 4.561 4.470 0.004 0.000 0.216 70 S C 0.480 174.976 174.600 -0.174 0.000 0.970 70 S CA 0.029 58.151 58.200 -0.129 0.000 0.912 70 S CB -0.067 63.087 63.200 -0.076 0.000 0.790 70 S HN 0.227 nan 8.310 nan 0.000 0.504 71 S N 0.573 116.086 115.700 -0.311 0.000 3.635 71 S HA -0.217 4.255 4.470 0.004 0.000 0.328 71 S C -0.352 174.104 174.600 -0.240 0.000 1.135 71 S CA 0.752 58.749 58.200 -0.337 0.000 0.942 71 S CB -1.492 61.624 63.200 -0.139 0.000 0.930 71 S HN 0.656 nan 8.310 nan 0.000 0.512 72 Y N -4.007 116.289 120.300 -0.005 0.000 4.177 72 Y HA -0.239 4.314 4.550 0.004 0.000 0.227 72 Y C 0.414 176.298 175.900 -0.025 0.000 1.154 72 Y CA 0.611 58.706 58.100 -0.008 0.000 1.887 72 Y CB -2.079 36.383 38.460 0.003 0.000 1.594 72 Y HN 0.539 nan 8.280 nan 0.000 0.668 73 L N 1.406 122.655 121.223 0.043 0.000 2.515 73 L HA 0.590 4.932 4.340 0.004 0.000 0.281 73 L C 1.031 177.897 176.870 -0.007 0.000 1.131 73 L CA 0.134 54.977 54.840 0.006 0.000 0.905 73 L CB 0.140 42.182 42.059 -0.029 0.000 1.246 73 L HN 0.354 nan 8.230 nan 0.000 0.463 74 A N 4.153 126.957 122.820 -0.027 0.000 2.602 74 A HA 0.323 4.646 4.320 0.004 0.000 0.257 74 A C 0.704 178.237 177.584 -0.084 0.000 0.973 74 A CA 1.102 53.080 52.037 -0.098 0.000 0.862 74 A CB -0.805 18.116 19.000 -0.132 0.000 0.855 74 A HN 0.962 nan 8.150 nan 0.000 0.492 75 G N 1.999 110.739 108.800 -0.100 0.000 2.708 75 G HA2 0.615 4.578 3.960 0.004 0.000 0.289 75 G HA3 0.615 4.578 3.960 0.004 0.000 0.289 75 G C -2.205 172.730 174.900 0.058 0.000 1.416 75 G CA -0.594 44.496 45.100 -0.016 0.000 0.829 75 G HN 0.274 nan 8.290 nan 0.000 0.480 76 P HA 0.012 nan 4.420 nan 0.000 0.219 76 P C 0.343 177.882 177.300 0.399 0.000 1.146 76 P CA 1.410 64.692 63.100 0.302 0.000 0.808 76 P CB 0.168 31.947 31.700 0.133 0.000 0.779 77 D N -2.123 118.433 120.400 0.261 0.000 2.891 77 D HA 0.100 4.743 4.640 0.004 0.000 0.312 77 D C -0.516 175.923 176.300 0.231 0.000 1.354 77 D CA -0.551 53.633 54.000 0.307 0.000 0.838 77 D CB -0.635 40.303 40.800 0.230 0.000 1.117 77 D HN -0.068 nan 8.370 nan 0.000 0.473 78 D N 0.496 121.003 120.400 0.178 0.000 2.313 78 D HA 0.267 4.909 4.640 0.004 0.000 0.247 78 D C 0.415 176.939 176.300 0.373 0.000 1.094 78 D CA -0.229 53.885 54.000 0.189 0.000 0.925 78 D CB 1.619 42.441 40.800 0.036 0.000 1.188 78 D HN 0.213 nan 8.370 nan 0.000 0.430 79 I N 2.007 122.786 120.570 0.347 0.000 2.304 79 I HA 0.064 4.237 4.170 0.004 0.000 0.291 79 I C -0.116 176.097 176.117 0.160 0.000 1.018 79 I CA -0.887 60.596 61.300 0.305 0.000 1.260 79 I CB 0.567 38.676 38.000 0.182 0.000 1.390 79 I HN 0.263 nan 8.210 nan 0.000 0.475 80 Y N 7.830 128.109 120.300 -0.036 0.000 2.442 80 Y HA 0.342 4.895 4.550 0.004 0.000 0.330 80 Y C -0.580 175.151 175.900 -0.282 0.000 1.129 80 Y CA -0.151 57.615 58.100 -0.556 0.000 1.365 80 Y CB 0.632 38.883 38.460 -0.348 0.000 1.233 80 Y HN 0.258 nan 8.280 nan 0.000 0.529 81 V N 6.788 126.042 119.914 -1.100 0.000 2.495 81 V HA 0.330 4.452 4.120 0.004 0.000 0.298 81 V C -0.228 175.262 176.094 -1.006 0.000 1.031 81 V CA -0.725 61.125 62.300 -0.749 0.000 0.871 81 V CB 1.426 33.025 31.823 -0.372 0.000 0.988 81 V HN 0.885 nan 8.190 nan 0.000 0.432 82 S N 5.175 120.547 115.700 -0.547 0.000 2.586 82 S HA 0.419 4.892 4.470 0.004 0.000 0.274 82 S C -1.637 172.922 174.600 -0.068 0.000 1.281 82 S CA -1.185 56.885 58.200 -0.217 0.000 1.035 82 S CB 1.599 64.848 63.200 0.081 0.000 0.962 82 S HN 0.496 nan 8.310 nan 0.000 0.512 83 P HA -0.174 nan 4.420 nan 0.000 0.217 83 P C 1.789 179.107 177.300 0.029 0.000 1.151 83 P CA 1.749 64.873 63.100 0.040 0.000 0.849 83 P CB -0.139 31.613 31.700 0.086 0.000 0.787 84 S N -0.727 114.997 115.700 0.040 0.000 2.356 84 S HA -0.253 4.220 4.470 0.004 0.000 0.223 84 S C 2.081 176.700 174.600 0.031 0.000 1.032 84 S CA 1.405 59.623 58.200 0.029 0.000 1.005 84 S CB -1.010 62.213 63.200 0.038 0.000 0.867 84 S HN 0.139 nan 8.310 nan 0.000 0.449 85 Q N 0.124 119.958 119.800 0.057 0.000 2.124 85 Q HA 0.019 4.361 4.340 0.004 0.000 0.202 85 Q C 2.220 178.320 176.000 0.166 0.000 0.977 85 Q CA 1.736 57.620 55.803 0.134 0.000 0.850 85 Q CB -0.309 28.493 28.738 0.106 0.000 0.901 85 Q HN 0.648 nan 8.270 nan 0.000 0.429 86 I N 0.069 120.678 120.570 0.065 0.000 2.252 86 I HA -0.280 3.892 4.170 0.004 0.000 0.245 86 I C 2.311 178.463 176.117 0.059 0.000 1.102 86 I CA 1.098 62.433 61.300 0.058 0.000 1.385 86 I CB -0.162 37.837 38.000 -0.002 0.000 1.064 86 I HN 0.117 nan 8.210 nan 0.000 0.414 87 R N 0.485 120.998 120.500 0.021 0.000 2.082 87 R HA -0.226 4.116 4.340 0.004 0.000 0.234 87 R C 2.409 178.678 176.300 -0.051 0.000 1.136 87 R CA 1.813 57.908 56.100 -0.009 0.000 0.935 87 R CB -0.530 29.759 30.300 -0.018 0.000 0.842 87 R HN 0.164 nan 8.270 nan 0.000 0.430 88 R N 0.159 120.587 120.500 -0.122 0.000 2.211 88 R HA -0.149 4.194 4.340 0.004 0.000 0.240 88 R C 0.750 176.743 176.300 -0.513 0.000 1.144 88 R CA 1.565 57.459 56.100 -0.344 0.000 0.992 88 R CB -0.066 29.940 30.300 -0.490 0.000 0.869 88 R HN 0.191 nan 8.270 nan 0.000 0.462 89 F N -0.495 119.450 119.950 -0.009 0.000 2.706 89 F HA 0.340 4.869 4.527 0.004 0.000 0.313 89 F C 0.182 175.978 175.800 -0.005 0.000 1.096 89 F CA -0.609 57.387 58.000 -0.007 0.000 1.219 89 F CB 0.372 39.366 39.000 -0.011 0.000 1.051 89 F HN -0.050 nan 8.300 nan 0.000 0.568 90 N N 1.731 120.501 118.700 0.117 0.000 2.738 90 N HA -0.185 4.558 4.740 0.004 0.000 0.249 90 N C -0.450 175.107 175.510 0.079 0.000 1.047 90 N CA 0.428 53.523 53.050 0.075 0.000 0.707 90 N CB -1.278 37.246 38.487 0.062 0.000 0.937 90 N HN 0.271 nan 8.380 nan 0.000 0.545 91 L N 0.209 121.479 121.223 0.079 0.000 2.417 91 L HA 0.291 4.633 4.340 0.004 0.000 0.268 91 L C 1.098 177.981 176.870 0.022 0.000 1.158 91 L CA 0.182 55.051 54.840 0.048 0.000 0.819 91 L CB 0.695 42.774 42.059 0.033 0.000 1.112 91 L HN 0.041 nan 8.230 nan 0.000 0.458 92 R N -0.079 120.430 120.500 0.015 0.000 2.771 92 R HA 0.334 4.676 4.340 0.004 0.000 0.274 92 R C -0.649 175.646 176.300 -0.009 0.000 0.987 92 R CA -0.708 55.400 56.100 0.012 0.000 0.908 92 R CB 2.238 32.565 30.300 0.045 0.000 1.213 92 R HN 0.709 nan 8.270 nan 0.000 0.468 93 T N -1.047 113.497 114.554 -0.017 0.000 2.926 93 T HA 0.353 4.705 4.350 0.004 0.000 0.307 93 T C 1.114 175.790 174.700 -0.041 0.000 1.059 93 T CA 0.836 62.911 62.100 -0.041 0.000 1.122 93 T CB 1.145 69.986 68.868 -0.045 0.000 0.972 93 T HN 0.826 nan 8.240 nan 0.000 0.545 94 G N 2.305 111.055 108.800 -0.083 0.000 2.279 94 G HA2 -0.204 3.759 3.960 0.004 0.000 0.223 94 G HA3 -0.204 3.759 3.960 0.004 0.000 0.223 94 G C -0.094 174.762 174.900 -0.073 0.000 1.015 94 G CA -0.013 45.035 45.100 -0.087 0.000 0.621 94 G HN 0.867 nan 8.290 nan 0.000 0.506 95 D N 2.067 122.431 120.400 -0.060 0.000 2.458 95 D HA 0.432 5.075 4.640 0.004 0.000 0.243 95 D C 0.506 176.734 176.300 -0.119 0.000 1.146 95 D CA 0.853 54.809 54.000 -0.073 0.000 0.877 95 D CB 0.947 41.712 40.800 -0.058 0.000 1.176 95 D HN 0.150 nan 8.370 nan 0.000 0.461 96 T N 3.250 117.694 114.554 -0.183 0.000 2.771 96 T HA 0.486 4.838 4.350 0.004 0.000 0.291 96 T C 0.457 174.969 174.700 -0.313 0.000 0.954 96 T CA -0.321 61.627 62.100 -0.252 0.000 1.045 96 T CB 0.464 69.103 68.868 -0.381 0.000 0.917 96 T HN 0.171 nan 8.240 nan 0.000 0.484 97 I N 2.624 123.056 120.570 -0.230 0.000 2.478 97 I HA 0.295 4.468 4.170 0.004 0.000 0.287 97 I C -0.192 175.822 176.117 -0.172 0.000 1.042 97 I CA -0.587 60.586 61.300 -0.212 0.000 1.067 97 I CB 2.023 39.926 38.000 -0.161 0.000 1.233 97 I HN 0.518 nan 8.210 nan 0.000 0.431 98 S N 3.566 119.152 115.700 -0.191 0.000 2.475 98 S HA 0.925 5.398 4.470 0.004 0.000 0.298 98 S C 0.107 174.644 174.600 -0.104 0.000 1.119 98 S CA -0.578 57.542 58.200 -0.134 0.000 1.085 98 S CB 2.083 65.188 63.200 -0.158 0.000 1.028 98 S HN 0.915 nan 8.310 nan 0.000 0.489 99 G N 1.728 110.514 108.800 -0.023 0.000 2.490 99 G HA2 0.423 4.386 3.960 0.004 0.000 0.308 99 G HA3 0.423 4.386 3.960 0.004 0.000 0.308 99 G C -1.918 173.121 174.900 0.232 0.000 1.286 99 G CA -0.894 44.232 45.100 0.043 0.000 0.825 99 G HN 0.525 nan 8.290 nan 0.000 0.479 100 K N 0.115 120.678 120.400 0.272 0.000 2.144 100 K HA 0.624 4.946 4.320 0.004 0.000 0.270 100 K C -0.104 176.568 176.600 0.121 0.000 1.005 100 K CA -0.260 56.179 56.287 0.254 0.000 0.932 100 K CB 1.584 34.190 32.500 0.177 0.000 1.021 100 K HN 0.572 nan 8.250 nan 0.000 0.462 101 I N -1.282 119.329 120.570 0.068 0.000 2.865 101 I HA 0.543 4.716 4.170 0.004 0.000 0.302 101 I C -0.759 175.446 176.117 0.148 0.000 1.140 101 I CA -1.396 59.984 61.300 0.133 0.000 1.021 101 I CB 2.209 40.304 38.000 0.160 0.000 1.233 101 I HN 0.622 nan 8.210 nan 0.000 0.427 102 R N 2.897 123.521 120.500 0.207 0.000 2.787 102 R HA 0.803 5.145 4.340 0.004 0.000 0.271 102 R C -3.019 173.433 176.300 0.254 0.000 0.993 102 R CA -1.750 54.458 56.100 0.179 0.000 0.993 102 R CB 1.140 31.497 30.300 0.094 0.000 1.155 102 R HN 0.298 nan 8.270 nan 0.000 0.486 103 P HA 0.195 nan 4.420 nan 0.000 0.275 103 P C -2.545 174.618 177.300 -0.229 0.000 1.270 103 P CA -1.325 61.602 63.100 -0.287 0.000 0.791 103 P CB -0.187 31.399 31.700 -0.190 0.000 1.089 104 P HA 0.166 nan 4.420 nan 0.000 0.275 104 P C -0.563 176.693 177.300 -0.073 0.000 1.227 104 P CA -0.067 62.952 63.100 -0.135 0.000 0.781 104 P CB 0.403 32.015 31.700 -0.146 0.000 0.906 105 K N 1.298 121.661 120.400 -0.063 0.000 2.120 105 K HA 0.171 4.494 4.320 0.004 0.000 0.245 105 K C 0.159 176.729 176.600 -0.050 0.000 1.024 105 K CA -0.504 55.755 56.287 -0.047 0.000 0.906 105 K CB 0.265 32.738 32.500 -0.045 0.000 1.051 105 K HN 0.438 nan 8.250 nan 0.000 0.491 106 E N 0.150 120.327 120.200 -0.038 0.000 2.465 106 E HA 0.034 4.386 4.350 0.004 0.000 0.260 106 E C 0.768 177.335 176.600 -0.054 0.000 0.980 106 E CA 0.557 56.934 56.400 -0.039 0.000 0.927 106 E CB 0.187 29.871 29.700 -0.028 0.000 0.934 106 E HN 0.834 nan 8.360 nan 0.000 0.459 107 G N 2.565 111.326 108.800 -0.066 0.000 2.195 107 G HA2 -0.293 3.670 3.960 0.004 0.000 0.246 107 G HA3 -0.293 3.670 3.960 0.004 0.000 0.246 107 G C 0.121 174.961 174.900 -0.101 0.000 0.984 107 G CA 0.157 45.212 45.100 -0.075 0.000 0.633 107 G HN 0.534 nan 8.290 nan 0.000 0.525 108 E N -1.220 118.911 120.200 -0.115 0.000 2.264 108 E HA 0.743 5.096 4.350 0.004 0.000 0.260 108 E C 0.998 177.474 176.600 -0.206 0.000 0.961 108 E CA -0.972 55.340 56.400 -0.148 0.000 0.834 108 E CB 1.012 30.633 29.700 -0.132 0.000 1.230 108 E HN 0.246 nan 8.360 nan 0.000 0.412 109 R N -0.201 120.126 120.500 -0.288 0.000 2.507 109 R HA 0.203 4.546 4.340 0.004 0.000 0.230 109 R C -0.229 175.679 176.300 -0.653 0.000 0.897 109 R CA 0.023 55.798 56.100 -0.541 0.000 1.006 109 R CB 0.650 30.485 30.300 -0.775 0.000 1.341 109 R HN 0.343 nan 8.270 nan 0.000 0.604 110 Y N -0.305 119.983 120.300 -0.021 0.000 2.562 110 Y HA 0.408 4.961 4.550 0.004 0.000 0.343 110 Y C -0.067 175.862 175.900 0.049 0.000 1.025 110 Y CA -1.971 56.190 58.100 0.102 0.000 1.082 110 Y CB 0.779 39.447 38.460 0.347 0.000 1.264 110 Y HN -0.249 nan 8.280 nan 0.000 0.478 111 F N 1.371 121.552 119.950 0.385 0.000 2.529 111 F HA 0.416 4.946 4.527 0.004 0.000 0.365 111 F C 0.576 176.533 175.800 0.263 0.000 1.102 111 F CA -0.077 58.085 58.000 0.271 0.000 1.271 111 F CB 0.408 39.546 39.000 0.230 0.000 1.120 111 F HN 0.468 nan 8.300 nan 0.000 0.579 112 A N 4.363 127.386 122.820 0.339 0.000 2.304 112 A HA 0.550 4.872 4.320 0.004 0.000 0.323 112 A C -0.928 176.791 177.584 0.226 0.000 1.195 112 A CA -0.849 51.363 52.037 0.292 0.000 0.826 112 A CB 0.757 19.893 19.000 0.227 0.000 1.184 112 A HN 0.740 nan 8.150 nan 0.000 0.496 113 L N 3.113 124.433 121.223 0.162 0.000 2.615 113 L HA 0.041 4.383 4.340 0.004 0.000 0.271 113 L C 0.791 177.723 176.870 0.103 0.000 1.183 113 L CA 0.359 55.258 54.840 0.099 0.000 0.933 113 L CB 0.178 42.250 42.059 0.021 0.000 1.199 113 L HN 0.782 nan 8.230 nan 0.000 0.487 114 L N 4.779 126.064 121.223 0.104 0.000 2.189 114 L HA 0.285 4.628 4.340 0.004 0.000 0.199 114 L C 0.371 177.296 176.870 0.092 0.000 1.074 114 L CA 1.189 56.087 54.840 0.097 0.000 0.783 114 L CB -0.089 42.024 42.059 0.089 0.000 0.955 114 L HN 0.674 nan 8.230 nan 0.000 0.460 115 K N -0.609 119.842 120.400 0.086 0.000 2.541 115 K HA 0.435 4.758 4.320 0.004 0.000 0.250 115 K C -1.243 175.365 176.600 0.014 0.000 0.950 115 K CA -0.619 55.714 56.287 0.075 0.000 0.805 115 K CB 2.501 35.056 32.500 0.091 0.000 1.166 115 K HN -0.243 nan 8.250 nan 0.000 0.430 116 V N 4.003 123.874 119.914 -0.071 0.000 2.450 116 V HA -0.058 4.065 4.120 0.004 0.000 0.281 116 V C 0.666 176.643 176.094 -0.195 0.000 1.019 116 V CA 0.192 62.344 62.300 -0.247 0.000 1.062 116 V CB 0.210 31.616 31.823 -0.694 0.000 0.979 116 V HN 0.740 nan 8.190 nan 0.000 0.477 117 N N 3.381 121.989 118.700 -0.153 0.000 2.368 117 N HA 0.108 4.850 4.740 0.004 0.000 0.178 117 N C 0.502 175.917 175.510 -0.158 0.000 1.021 117 N CA 0.599 53.572 53.050 -0.128 0.000 0.875 117 N CB 0.482 38.895 38.487 -0.123 0.000 1.020 117 N HN 0.731 nan 8.380 nan 0.000 0.433 118 E N -0.104 119.977 120.200 -0.197 0.000 2.321 118 E HA 0.401 4.754 4.350 0.004 0.000 0.278 118 E C -1.497 174.942 176.600 -0.268 0.000 0.902 118 E CA -0.430 55.845 56.400 -0.208 0.000 0.758 118 E CB 3.167 32.750 29.700 -0.195 0.000 1.213 118 E HN -0.282 nan 8.360 nan 0.000 0.426 119 V N 4.244 124.008 119.914 -0.250 0.000 2.409 119 V HA 0.224 4.347 4.120 0.004 0.000 0.290 119 V C -0.063 175.847 176.094 -0.307 0.000 1.017 119 V CA -0.782 61.365 62.300 -0.255 0.000 0.841 119 V CB 1.160 32.886 31.823 -0.162 0.000 1.003 119 V HN 0.790 nan 8.190 nan 0.000 0.426 120 N N 4.297 122.709 118.700 -0.480 0.000 2.776 120 N HA -0.238 4.504 4.740 0.004 0.000 0.250 120 N C 0.028 175.303 175.510 -0.392 0.000 1.112 120 N CA 1.179 53.892 53.050 -0.563 0.000 0.733 120 N CB -1.251 36.816 38.487 -0.700 0.000 1.097 120 N HN 0.867 nan 8.380 nan 0.000 0.558 121 F N -2.348 117.485 119.950 -0.195 0.000 3.028 121 F HA -0.221 4.308 4.527 0.004 0.000 0.306 121 F C 0.345 176.081 175.800 -0.107 0.000 0.896 121 F CA 0.699 58.617 58.000 -0.136 0.000 1.184 121 F CB -1.456 37.471 39.000 -0.122 0.000 1.213 121 F HN 0.153 nan 8.300 nan 0.000 0.629 122 D N -0.107 120.282 120.400 -0.018 0.000 2.623 122 D HA 0.321 4.964 4.640 0.004 0.000 0.241 122 D C -0.622 175.680 176.300 0.003 0.000 1.241 122 D CA -0.886 53.135 54.000 0.035 0.000 0.788 122 D CB 1.536 42.406 40.800 0.116 0.000 1.413 122 D HN 0.013 nan 8.370 nan 0.000 0.429 123 K N 2.069 122.485 120.400 0.028 0.000 2.416 123 K HA 0.169 4.491 4.320 0.004 0.000 0.283 123 K C -1.632 174.983 176.600 0.024 0.000 1.037 123 K CA -0.966 55.329 56.287 0.014 0.000 0.995 123 K CB 0.676 33.195 32.500 0.031 0.000 0.938 123 K HN 0.088 nan 8.250 nan 0.000 0.475 124 P HA -0.197 nan 4.420 nan 0.000 0.225 124 P C -0.589 176.826 177.300 0.192 0.000 1.141 124 P CA 1.319 64.394 63.100 -0.041 0.000 0.774 124 P CB 0.217 31.744 31.700 -0.288 0.000 0.760 125 E N -1.179 119.117 120.200 0.159 0.000 3.646 125 E HA 0.194 4.547 4.350 0.004 0.000 0.211 125 E C -0.082 176.575 176.600 0.095 0.000 1.034 125 E CA -0.257 56.237 56.400 0.157 0.000 1.341 125 E CB 0.203 29.990 29.700 0.144 0.000 1.202 125 E HN 0.160 nan 8.360 nan 0.000 0.447 130 K N 1.519 121.895 120.400 -0.039 0.000 2.397 130 K HA 0.294 4.617 4.320 0.004 0.000 0.265 130 K C 0.144 176.746 176.600 0.003 0.000 0.982 130 K CA 0.088 56.369 56.287 -0.011 0.000 0.931 130 K CB 0.962 33.454 32.500 -0.012 0.000 0.943 130 K HN 0.437 nan 8.250 nan 0.000 0.501 131 I N 2.012 122.612 120.570 0.050 0.000 2.498 131 I HA -0.009 4.164 4.170 0.004 0.000 0.301 131 I C 1.691 177.842 176.117 0.057 0.000 0.984 131 I CA -0.551 60.816 61.300 0.111 0.000 1.204 131 I CB 1.303 39.443 38.000 0.233 0.000 1.362 131 I HN 0.566 nan 8.210 nan 0.000 0.471 132 L N 4.512 125.690 121.223 -0.075 0.000 2.089 132 L HA -0.247 4.095 4.340 0.004 0.000 0.213 132 L C 1.959 178.650 176.870 -0.299 0.000 1.079 132 L CA 2.189 56.864 54.840 -0.274 0.000 0.758 132 L CB -0.334 41.436 42.059 -0.481 0.000 0.891 132 L HN 0.532 nan 8.230 nan 0.000 0.433 133 F N 0.512 120.448 119.950 -0.023 0.000 2.346 133 F HA -0.181 4.348 4.527 0.004 0.000 0.301 133 F C 1.382 177.172 175.800 -0.017 0.000 1.070 133 F CA 1.146 59.134 58.000 -0.019 0.000 1.407 133 F CB -0.484 38.507 39.000 -0.015 0.000 1.072 133 F HN 0.369 nan 8.300 nan 0.000 0.543 134 E N -0.794 119.467 120.200 0.102 0.000 4.017 134 E HA 0.213 4.566 4.350 0.004 0.000 0.205 134 E C -0.933 175.676 176.600 0.013 0.000 1.054 134 E CA -0.382 56.053 56.400 0.059 0.000 1.398 134 E CB -0.199 29.543 29.700 0.069 0.000 1.164 134 E HN 0.079 nan 8.360 nan 0.000 0.445 135 N N 1.860 120.551 118.700 -0.015 0.000 2.443 135 N HA 0.300 5.043 4.740 0.004 0.000 0.269 135 N C -0.174 175.320 175.510 -0.028 0.000 0.985 135 N CA -0.525 52.508 53.050 -0.028 0.000 0.921 135 N CB 1.771 40.227 38.487 -0.051 0.000 1.195 135 N HN 0.277 nan 8.380 nan 0.000 0.492 136 L N 1.549 122.760 121.223 -0.020 0.000 2.559 136 L HA -0.007 4.335 4.340 0.004 0.000 0.282 136 L C 0.656 177.509 176.870 -0.029 0.000 1.232 136 L CA 0.503 55.332 54.840 -0.019 0.000 0.885 136 L CB -0.223 41.827 42.059 -0.015 0.000 1.131 136 L HN 0.518 nan 8.230 nan 0.000 0.498 137 T N 1.121 115.657 114.554 -0.030 0.000 3.253 137 T HA 0.435 4.788 4.350 0.004 0.000 0.391 137 T C -2.132 172.548 174.700 -0.033 0.000 1.527 137 T CA -1.730 60.347 62.100 -0.039 0.000 1.268 137 T CB 0.592 69.433 68.868 -0.044 0.000 1.126 137 T HN 0.280 nan 8.240 nan 0.000 0.620 138 P HA 0.095 nan 4.420 nan 0.000 0.271 138 P C 0.844 178.125 177.300 -0.030 0.000 1.238 138 P CA -0.751 62.333 63.100 -0.027 0.000 0.794 138 P CB 0.515 32.200 31.700 -0.025 0.000 0.959 139 L N 1.052 122.260 121.223 -0.025 0.000 2.633 139 L HA -0.028 4.314 4.340 0.004 0.000 0.235 139 L C 1.431 178.283 176.870 -0.030 0.000 1.163 139 L CA 1.697 56.522 54.840 -0.024 0.000 0.859 139 L CB -2.513 39.537 42.059 -0.015 0.000 0.973 139 L HN 0.735 nan 8.230 nan 0.000 0.451 140 H N -2.586 116.464 119.070 -0.034 0.000 2.655 140 H HA -0.064 4.494 4.556 0.004 0.000 0.313 140 H C 0.985 176.292 175.328 -0.036 0.000 1.141 140 H CA 0.864 56.888 56.048 -0.040 0.000 1.138 140 H CB -2.387 27.343 29.762 -0.052 0.000 1.446 140 H HN 0.662 nan 8.280 nan 0.000 0.415 141 A N 0.590 123.393 122.820 -0.028 0.000 2.812 141 A HA 0.432 4.755 4.320 0.004 0.000 0.294 141 A C 1.432 179.001 177.584 -0.025 0.000 1.014 141 A CA 0.406 52.428 52.037 -0.025 0.000 1.024 141 A CB -0.079 18.910 19.000 -0.017 0.000 1.162 141 A HN 0.957 nan 8.150 nan 0.000 0.511 142 N N -0.638 118.045 118.700 -0.027 0.000 2.646 142 N HA 0.028 4.771 4.740 0.004 0.000 0.214 142 N C 0.674 176.170 175.510 -0.023 0.000 1.042 142 N CA 0.853 53.889 53.050 -0.024 0.000 0.925 142 N CB -0.168 38.306 38.487 -0.021 0.000 1.383 142 N HN 0.240 nan 8.380 nan 0.000 0.439 143 S N 1.220 116.904 115.700 -0.028 0.000 2.410 143 S HA 0.312 4.784 4.470 0.004 0.000 0.304 143 S C 0.121 174.699 174.600 -0.038 0.000 1.095 143 S CA -0.885 57.300 58.200 -0.026 0.000 1.089 143 S CB 0.757 63.941 63.200 -0.026 0.000 0.968 143 S HN 0.418 nan 8.310 nan 0.000 0.480 144 R N 4.099 124.586 120.500 -0.022 0.000 2.707 144 R HA 0.389 4.732 4.340 0.004 0.000 0.270 144 R C -0.940 175.324 176.300 -0.060 0.000 1.083 144 R CA -0.291 55.793 56.100 -0.027 0.000 1.182 144 R CB 0.306 30.607 30.300 0.002 0.000 1.084 144 R HN 0.721 nan 8.270 nan 0.000 0.528 145 L N 3.487 124.654 121.223 -0.094 0.000 2.384 145 L HA 0.466 4.809 4.340 0.004 0.000 0.261 145 L C 0.416 177.342 176.870 0.092 0.000 1.024 145 L CA -0.533 54.185 54.840 -0.204 0.000 0.899 145 L CB 1.180 43.010 42.059 -0.380 0.000 1.243 145 L HN 0.678 nan 8.230 nan 0.000 0.449 153 S N -0.558 115.129 115.700 -0.023 0.000 2.634 153 S HA 0.373 4.846 4.470 0.004 0.000 0.254 153 S C 1.890 176.495 174.600 0.008 0.000 1.299 153 S CA 1.358 59.550 58.200 -0.014 0.000 0.974 153 S CB 0.801 63.981 63.200 -0.033 0.000 1.001 153 S HN 1.720 nan 8.310 nan 0.000 0.584 154 T N -1.935 112.633 114.554 0.025 0.000 2.857 154 T HA -0.062 4.290 4.350 0.004 0.000 0.266 154 T C 1.434 176.189 174.700 0.091 0.000 1.048 154 T CA 1.305 63.445 62.100 0.067 0.000 1.139 154 T CB -0.908 68.016 68.868 0.092 0.000 0.874 154 T HN 0.681 nan 8.240 nan 0.000 0.455 155 E N 0.948 121.183 120.200 0.058 0.000 2.219 155 E HA -0.190 4.163 4.350 0.004 0.000 0.198 155 E C 1.914 178.546 176.600 0.053 0.000 0.998 155 E CA 1.124 57.561 56.400 0.062 0.000 0.818 155 E CB -0.247 29.459 29.700 0.010 0.000 0.741 155 E HN 0.563 nan 8.360 nan 0.000 0.477 156 D N 0.577 120.993 120.400 0.027 0.000 2.351 156 D HA -0.127 4.515 4.640 0.004 0.000 0.216 156 D C 1.892 178.216 176.300 0.041 0.000 0.968 156 D CA 0.346 54.360 54.000 0.024 0.000 0.899 156 D CB 0.086 40.890 40.800 0.008 0.000 0.907 156 D HN 0.219 nan 8.370 nan 0.000 0.514 157 L N 0.120 121.375 121.223 0.053 0.000 1.971 157 L HA -0.227 4.115 4.340 0.004 0.000 0.215 157 L C 2.607 179.500 176.870 0.038 0.000 1.072 157 L CA 1.469 56.332 54.840 0.037 0.000 0.758 157 L CB -0.795 41.283 42.059 0.031 0.000 0.889 157 L HN 0.048 nan 8.230 nan 0.000 0.433 158 T N -0.302 114.289 114.554 0.061 0.000 2.635 158 T HA -0.264 4.089 4.350 0.004 0.000 0.267 158 T C 1.888 176.625 174.700 0.061 0.000 1.040 158 T CA 1.574 63.712 62.100 0.063 0.000 1.156 158 T CB -0.308 68.612 68.868 0.088 0.000 0.863 158 T HN 0.504 nan 8.240 nan 0.000 0.430 159 A N 1.432 124.286 122.820 0.057 0.000 1.917 159 A HA -0.194 4.129 4.320 0.004 0.000 0.219 159 A C 2.362 179.984 177.584 0.063 0.000 1.182 159 A CA 1.857 53.929 52.037 0.058 0.000 0.633 159 A CB -0.546 18.484 19.000 0.050 0.000 0.819 159 A HN 0.451 nan 8.150 nan 0.000 0.448 160 R N -1.043 119.491 120.500 0.057 0.000 2.062 160 R HA -0.056 4.287 4.340 0.004 0.000 0.231 160 R C 1.910 178.257 176.300 0.079 0.000 1.136 160 R CA 1.479 57.616 56.100 0.061 0.000 0.948 160 R CB -0.494 29.834 30.300 0.047 0.000 0.845 160 R HN 0.360 nan 8.270 nan 0.000 0.430 161 V N 1.228 121.189 119.914 0.078 0.000 3.078 161 V HA -0.134 3.989 4.120 0.004 0.000 0.265 161 V C 1.635 177.812 176.094 0.138 0.000 1.122 161 V CA 0.942 63.311 62.300 0.115 0.000 1.141 161 V CB -0.117 31.757 31.823 0.085 0.000 0.735 161 V HN 0.229 nan 8.190 nan 0.000 0.498 162 L N -0.232 121.049 121.223 0.097 0.000 2.607 162 L HA 0.241 4.584 4.340 0.004 0.000 0.228 162 L C 1.341 178.253 176.870 0.070 0.000 1.123 162 L CA 1.311 56.198 54.840 0.078 0.000 0.890 162 L CB 0.076 42.174 42.059 0.065 0.000 1.103 162 L HN 0.269 nan 8.230 nan 0.000 0.468 163 D N -2.073 118.377 120.400 0.082 0.000 2.433 163 D HA 0.072 4.715 4.640 0.004 0.000 0.211 163 D C 1.659 178.007 176.300 0.079 0.000 1.114 163 D CA 0.430 54.471 54.000 0.069 0.000 0.837 163 D CB 0.373 41.213 40.800 0.066 0.000 0.984 163 D HN 0.309 nan 8.370 nan 0.000 0.505 164 L N -0.529 120.773 121.223 0.131 0.000 2.286 164 L HA 0.364 4.707 4.340 0.004 0.000 0.203 164 L C 2.285 179.215 176.870 0.099 0.000 1.068 164 L CA 0.707 55.664 54.840 0.196 0.000 0.811 164 L CB -0.358 41.914 42.059 0.356 0.000 0.989 164 L HN 0.009 nan 8.230 nan 0.000 0.467 165 A N 0.495 123.317 122.820 0.004 0.000 1.831 165 A HA -0.047 4.276 4.320 0.004 0.000 0.213 165 A C 1.378 178.880 177.584 -0.138 0.000 1.223 165 A CA 1.378 53.228 52.037 -0.312 0.000 0.604 165 A CB -0.434 18.418 19.000 -0.247 0.000 0.878 165 A HN 0.393 nan 8.150 nan 0.000 0.450 166 S N 0.028 115.701 115.700 -0.043 0.000 2.060 166 S HA 0.526 4.998 4.470 0.004 0.000 0.156 166 S C -3.018 171.588 174.600 0.009 0.000 1.690 166 S CA -1.547 56.647 58.200 -0.011 0.000 1.238 166 S CB 0.459 63.661 63.200 0.004 0.000 1.150 166 S HN 0.112 nan 8.310 nan 0.000 0.437 167 P HA 0.092 nan 4.420 nan 0.000 0.261 167 P C -0.514 176.790 177.300 0.006 0.000 1.173 167 P CA 0.466 63.572 63.100 0.010 0.000 0.760 167 P CB 0.298 31.998 31.700 0.001 0.000 0.783 168 I N 2.258 122.831 120.570 0.004 0.000 2.562 168 I HA 0.602 4.775 4.170 0.004 0.000 0.301 168 I C 0.877 176.976 176.117 -0.031 0.000 1.003 168 I CA -0.313 60.982 61.300 -0.008 0.000 1.127 168 I CB 2.206 40.205 38.000 -0.001 0.000 1.304 168 I HN 0.351 nan 8.210 nan 0.000 0.446 169 G N 3.504 112.279 108.800 -0.041 0.000 2.563 169 G HA2 0.444 4.406 3.960 0.004 0.000 0.302 169 G HA3 0.444 4.406 3.960 0.004 0.000 0.302 169 G C -0.735 174.121 174.900 -0.075 0.000 1.301 169 G CA -0.847 44.218 45.100 -0.059 0.000 0.965 169 G HN 0.512 nan 8.290 nan 0.000 0.480 170 R N 0.421 120.866 120.500 -0.091 0.000 2.816 170 R HA 0.258 4.600 4.340 0.004 0.000 0.344 170 R C 1.285 177.543 176.300 -0.069 0.000 1.065 170 R CA 1.492 57.539 56.100 -0.088 0.000 0.995 170 R CB -0.340 29.910 30.300 -0.083 0.000 0.984 170 R HN 1.164 nan 8.270 nan 0.000 0.435 171 G N 1.429 110.187 108.800 -0.069 0.000 2.227 171 G HA2 -0.188 3.775 3.960 0.004 0.000 0.168 171 G HA3 -0.188 3.775 3.960 0.004 0.000 0.168 171 G C -0.022 174.830 174.900 -0.080 0.000 1.006 171 G CA -0.746 44.310 45.100 -0.073 0.000 0.684 171 G HN 0.426 nan 8.290 nan 0.000 0.489 172 Q N 0.094 119.854 119.800 -0.068 0.000 2.386 172 Q HA 0.255 4.597 4.340 0.004 0.000 0.282 172 Q C 0.444 176.379 176.000 -0.108 0.000 1.050 172 Q CA 0.235 55.997 55.803 -0.068 0.000 0.918 172 Q CB 0.790 29.506 28.738 -0.035 0.000 1.266 172 Q HN 0.433 nan 8.270 nan 0.000 0.423 173 R N 0.579 120.981 120.500 -0.163 0.000 2.230 173 R HA 0.382 4.725 4.340 0.004 0.000 0.337 173 R C -0.267 175.962 176.300 -0.118 0.000 1.063 173 R CA -0.025 55.867 56.100 -0.347 0.000 0.935 173 R CB 0.417 30.387 30.300 -0.550 0.000 1.121 173 R HN 0.663 nan 8.270 nan 0.000 0.486 174 G N 3.370 112.204 108.800 0.057 0.000 2.372 174 G HA2 0.466 4.428 3.960 0.004 0.000 0.323 174 G HA3 0.466 4.428 3.960 0.004 0.000 0.323 174 G C -1.539 173.589 174.900 0.379 0.000 1.152 174 G CA -0.461 44.754 45.100 0.192 0.000 0.906 174 G HN 0.381 nan 8.290 nan 0.000 0.460 175 L N 2.933 124.323 121.223 0.279 0.000 2.325 175 L HA 0.524 4.867 4.340 0.004 0.000 0.281 175 L C -0.266 176.613 176.870 0.015 0.000 1.004 175 L CA -0.638 54.303 54.840 0.168 0.000 0.823 175 L CB 1.569 43.749 42.059 0.202 0.000 1.236 175 L HN 0.418 nan 8.230 nan 0.000 0.415 176 I N 5.715 126.261 120.570 -0.040 0.000 2.307 176 I HA 0.267 4.439 4.170 0.004 0.000 0.289 176 I C -0.543 175.472 176.117 -0.169 0.000 1.021 176 I CA -0.730 60.512 61.300 -0.098 0.000 1.224 176 I CB 1.372 39.339 38.000 -0.055 0.000 1.376 176 I HN 0.215 nan 8.210 nan 0.000 0.470 177 V N 6.297 126.048 119.914 -0.271 0.000 2.432 177 V HA 0.652 4.775 4.120 0.004 0.000 0.271 177 V C 0.406 176.373 176.094 -0.212 0.000 1.046 177 V CA -0.337 61.767 62.300 -0.326 0.000 0.945 177 V CB 0.922 32.473 31.823 -0.453 0.000 0.992 177 V HN 0.828 nan 8.190 nan 0.000 0.471 178 A N 7.120 129.827 122.820 -0.189 0.000 2.488 178 A HA 0.929 5.251 4.320 0.004 0.000 0.298 178 A C -3.086 174.433 177.584 -0.109 0.000 1.044 178 A CA -1.564 50.405 52.037 -0.113 0.000 0.693 178 A CB 2.192 21.143 19.000 -0.082 0.000 1.272 178 A HN 0.602 nan 8.150 nan 0.000 0.402 179 P HA 0.532 nan 4.420 nan 0.000 0.282 179 P C -2.707 174.565 177.300 -0.047 0.000 1.287 179 P CA -1.532 61.533 63.100 -0.058 0.000 0.792 179 P CB -0.331 31.348 31.700 -0.035 0.000 1.163 180 P HA 0.051 nan 4.420 nan 0.000 0.269 180 P C -0.545 176.742 177.300 -0.022 0.000 1.215 180 P CA 0.077 63.157 63.100 -0.035 0.000 0.780 180 P CB -0.082 31.598 31.700 -0.034 0.000 0.898 181 K N 0.246 120.635 120.400 -0.018 0.000 3.689 181 K HA -0.183 4.140 4.320 0.004 0.000 0.276 181 K C 0.259 176.861 176.600 0.003 0.000 0.932 181 K CA 0.795 57.078 56.287 -0.006 0.000 0.758 181 K CB -2.396 30.102 32.500 -0.004 0.000 1.500 181 K HN 0.606 nan 8.250 nan 0.000 0.448 182 A N 0.045 122.866 122.820 0.002 0.000 2.456 182 A HA 0.474 4.797 4.320 0.004 0.000 0.237 182 A C 1.302 178.902 177.584 0.026 0.000 1.217 182 A CA 0.900 52.944 52.037 0.012 0.000 0.962 182 A CB 0.614 19.613 19.000 -0.002 0.000 1.079 182 A HN 1.158 nan 8.150 nan 0.000 0.536 183 G N 1.340 110.154 108.800 0.023 0.000 2.182 183 G HA2 -0.346 3.616 3.960 0.004 0.000 0.248 183 G HA3 -0.346 3.616 3.960 0.004 0.000 0.248 183 G C 0.952 175.867 174.900 0.026 0.000 1.042 183 G CA 1.019 46.139 45.100 0.034 0.000 0.775 183 G HN 0.867 nan 8.290 nan 0.000 0.501 184 K N -0.341 120.063 120.400 0.007 0.000 2.009 184 K HA -0.067 4.256 4.320 0.004 0.000 0.210 184 K C 1.554 178.157 176.600 0.004 0.000 1.049 184 K CA 1.575 57.861 56.287 -0.002 0.000 0.929 184 K CB -0.615 31.871 32.500 -0.024 0.000 0.714 184 K HN 0.334 nan 8.250 nan 0.000 0.440 188 L N 0.421 121.659 121.223 0.025 0.000 2.079 188 L HA -0.212 4.131 4.340 0.004 0.000 0.210 188 L C 2.238 179.126 176.870 0.029 0.000 1.081 188 L CA 2.130 56.986 54.840 0.026 0.000 0.752 188 L CB -0.323 41.747 42.059 0.018 0.000 0.896 188 L HN 0.532 nan 8.230 nan 0.000 0.433 189 Q N -0.802 119.013 119.800 0.025 0.000 2.172 189 Q HA -0.162 4.181 4.340 0.004 0.000 0.200 189 Q C 2.031 178.046 176.000 0.025 0.000 0.964 189 Q CA 0.880 56.696 55.803 0.022 0.000 0.855 189 Q CB 0.001 28.748 28.738 0.014 0.000 0.918 189 Q HN 0.451 nan 8.270 nan 0.000 0.444 190 N N 0.768 119.485 118.700 0.030 0.000 2.171 190 N HA -0.091 4.652 4.740 0.004 0.000 0.184 190 N C 1.668 177.203 175.510 0.041 0.000 1.021 190 N CA 0.900 53.969 53.050 0.032 0.000 0.854 190 N CB 0.104 38.617 38.487 0.043 0.000 0.994 190 N HN 0.230 nan 8.380 nan 0.000 0.426 191 I N 1.006 121.604 120.570 0.046 0.000 2.315 191 I HA -0.159 4.014 4.170 0.004 0.000 0.248 191 I C 2.465 178.619 176.117 0.061 0.000 1.117 191 I CA 0.732 62.066 61.300 0.056 0.000 1.404 191 I CB -0.322 37.709 38.000 0.051 0.000 1.071 191 I HN 0.046 nan 8.210 nan 0.000 0.419 192 A N 0.693 123.544 122.820 0.051 0.000 1.908 192 A HA -0.265 4.058 4.320 0.004 0.000 0.218 192 A C 2.284 179.903 177.584 0.058 0.000 1.181 192 A CA 1.785 53.853 52.037 0.051 0.000 0.627 192 A CB -0.563 18.460 19.000 0.040 0.000 0.818 192 A HN 0.510 nan 8.150 nan 0.000 0.445 193 Q N -1.262 118.568 119.800 0.049 0.000 2.096 193 Q HA -0.046 4.297 4.340 0.004 0.000 0.197 193 Q C 2.391 178.441 176.000 0.084 0.000 0.964 193 Q CA 1.215 57.048 55.803 0.050 0.000 0.838 193 Q CB -0.250 28.495 28.738 0.011 0.000 0.906 193 Q HN 0.558 nan 8.270 nan 0.000 0.444 194 S N 0.720 116.468 115.700 0.081 0.000 2.387 194 S HA -0.154 4.318 4.470 0.004 0.000 0.230 194 S C 1.855 176.559 174.600 0.174 0.000 1.035 194 S CA 0.985 59.257 58.200 0.120 0.000 1.014 194 S CB -0.168 63.095 63.200 0.105 0.000 0.836 194 S HN 0.256 nan 8.310 nan 0.000 0.466 195 I N 0.871 121.537 120.570 0.161 0.000 2.163 195 I HA -0.157 4.016 4.170 0.004 0.000 0.240 195 I C 2.579 178.792 176.117 0.160 0.000 1.081 195 I CA 1.178 62.597 61.300 0.198 0.000 1.353 195 I CB -0.387 37.693 38.000 0.133 0.000 1.054 195 I HN 0.297 nan 8.210 nan 0.000 0.407 196 A N -0.480 122.413 122.820 0.122 0.000 1.969 196 A HA -0.263 4.060 4.320 0.004 0.000 0.218 196 A C 2.229 179.872 177.584 0.098 0.000 1.169 196 A CA 1.398 53.491 52.037 0.093 0.000 0.635 196 A CB -0.857 18.190 19.000 0.080 0.000 0.810 196 A HN 0.514 nan 8.150 nan 0.000 0.445 197 Y N 0.537 120.833 120.300 -0.007 0.000 2.184 197 Y HA -0.079 4.474 4.550 0.004 0.000 0.290 197 Y C 2.330 178.179 175.900 -0.086 0.000 1.129 197 Y CA 1.975 60.055 58.100 -0.033 0.000 1.144 197 Y CB -0.108 38.338 38.460 -0.023 0.000 0.995 197 Y HN 0.338 nan 8.280 nan 0.000 0.513 198 N N -1.592 117.091 118.700 -0.028 0.000 2.368 198 N HA -0.077 4.666 4.740 0.004 0.000 0.176 198 N C -0.367 174.766 175.510 -0.628 0.000 1.021 198 N CA 0.814 53.647 53.050 -0.361 0.000 0.888 198 N CB 0.125 38.367 38.487 -0.409 0.000 0.995 198 N HN 0.390 nan 8.380 nan 0.000 0.437 199 H N -0.863 118.206 119.070 -0.002 0.000 2.511 199 H HA 0.226 4.784 4.556 0.004 0.000 0.228 199 H C -1.934 173.383 175.328 -0.018 0.000 1.424 199 H CA -1.201 54.840 56.048 -0.013 0.000 1.321 199 H CB 1.430 31.192 29.762 0.001 0.000 1.720 199 H HN 0.113 nan 8.280 nan 0.000 0.512 200 P HA -0.201 nan 4.420 nan 0.000 0.216 200 P C 1.685 178.988 177.300 0.004 0.000 1.150 200 P CA 1.477 64.578 63.100 0.001 0.000 0.843 200 P CB 0.290 31.966 31.700 -0.040 0.000 0.787 201 D N -0.613 119.794 120.400 0.012 0.000 2.172 201 D HA -0.173 4.470 4.640 0.004 0.000 0.196 201 D C 0.064 176.362 176.300 -0.004 0.000 0.999 201 D CA 0.885 54.885 54.000 -0.000 0.000 0.856 201 D CB -1.292 39.517 40.800 0.015 0.000 0.934 201 D HN 0.136 nan 8.370 nan 0.000 0.453 202 C N 1.926 121.239 119.300 0.022 0.000 2.499 202 C HA 0.367 4.829 4.460 0.004 0.000 0.386 202 C C 0.643 175.633 174.990 -0.000 0.000 1.293 202 C CA -1.158 57.864 59.018 0.008 0.000 1.884 202 C CB 0.612 28.361 27.740 0.015 0.000 2.509 202 C HN 0.106 nan 8.230 nan 0.000 0.566 203 V N 5.677 125.583 119.914 -0.014 0.000 2.446 203 V HA 0.120 4.242 4.120 0.004 0.000 0.276 203 V C 0.270 176.370 176.094 0.010 0.000 1.030 203 V CA 0.066 62.359 62.300 -0.012 0.000 1.033 203 V CB -0.354 31.461 31.823 -0.013 0.000 0.993 203 V HN 0.692 nan 8.190 nan 0.000 0.477 207 L N 6.145 127.429 121.223 0.102 0.000 2.280 207 L HA 0.773 5.116 4.340 0.004 0.000 0.287 207 L C -0.942 175.966 176.870 0.063 0.000 1.023 207 L CA -0.014 54.890 54.840 0.107 0.000 0.819 207 L CB 1.244 43.411 42.059 0.181 0.000 1.212 207 L HN 0.625 nan 8.230 nan 0.000 0.420 208 L N 6.830 128.081 121.223 0.047 0.000 2.298 208 L HA 0.538 4.880 4.340 0.004 0.000 0.284 208 L C -0.625 176.268 176.870 0.039 0.000 1.013 208 L CA -0.275 54.583 54.840 0.031 0.000 0.824 208 L CB 1.546 43.623 42.059 0.029 0.000 1.221 208 L HN 0.557 nan 8.230 nan 0.000 0.418 209 I N 3.507 124.093 120.570 0.026 0.000 2.362 209 I HA 0.290 4.463 4.170 0.004 0.000 0.289 209 I C -0.010 176.150 176.117 0.072 0.000 0.994 209 I CA -0.148 61.192 61.300 0.068 0.000 1.158 209 I CB 1.470 39.472 38.000 0.004 0.000 1.315 209 I HN 0.657 nan 8.210 nan 0.000 0.451 210 D N 2.833 123.347 120.400 0.189 0.000 3.077 210 D HA -0.182 4.461 4.640 0.004 0.000 0.212 210 D C 0.194 176.611 176.300 0.194 0.000 1.125 210 D CA 1.067 55.190 54.000 0.205 0.000 0.970 210 D CB -0.463 40.342 40.800 0.009 0.000 1.110 210 D HN 0.639 nan 8.370 nan 0.000 0.419 211 E N 0.136 120.423 120.200 0.144 0.000 2.318 211 E HA 0.362 4.714 4.350 0.004 0.000 0.265 211 E C 0.160 176.880 176.600 0.200 0.000 1.069 211 E CA -0.460 56.020 56.400 0.133 0.000 0.893 211 E CB 0.703 30.443 29.700 0.067 0.000 1.076 211 E HN 0.107 nan 8.360 nan 0.000 0.414 212 R N 4.122 124.750 120.500 0.214 0.000 2.543 212 R HA 0.132 4.475 4.340 0.004 0.000 0.277 212 R C -1.830 174.544 176.300 0.122 0.000 1.074 212 R CA -1.349 54.915 56.100 0.275 0.000 1.076 212 R CB -0.054 30.396 30.300 0.251 0.000 0.993 212 R HN 0.463 nan 8.270 nan 0.000 0.459 213 P HA -0.293 nan 4.420 nan 0.000 0.218 213 P C 1.037 178.350 177.300 0.022 0.000 1.154 213 P CA 1.491 64.598 63.100 0.012 0.000 0.872 213 P CB 0.107 31.796 31.700 -0.018 0.000 0.790 214 E N -0.166 120.057 120.200 0.038 0.000 2.204 214 E HA -0.199 4.153 4.350 0.004 0.000 0.194 214 E C 1.490 178.103 176.600 0.022 0.000 0.989 214 E CA 1.203 57.618 56.400 0.026 0.000 0.824 214 E CB -0.908 28.809 29.700 0.029 0.000 0.756 214 E HN 0.342 nan 8.360 nan 0.000 0.477 215 E N 0.930 121.149 120.200 0.032 0.000 2.230 215 E HA -0.012 4.341 4.350 0.004 0.000 0.192 215 E C 2.382 178.993 176.600 0.019 0.000 0.987 215 E CA 0.518 56.932 56.400 0.024 0.000 0.841 215 E CB 0.089 29.807 29.700 0.030 0.000 0.783 215 E HN 0.157 nan 8.360 nan 0.000 0.481 216 V N 1.856 121.782 119.914 0.020 0.000 2.270 216 V HA -0.238 3.885 4.120 0.004 0.000 0.245 216 V C 2.797 178.892 176.094 0.002 0.000 1.043 216 V CA 2.377 64.682 62.300 0.010 0.000 1.014 216 V CB -1.076 30.748 31.823 0.002 0.000 0.645 216 V HN 0.420 nan 8.190 nan 0.000 0.447 217 T N -1.551 113.003 114.554 -0.000 0.000 2.833 217 T HA -0.179 4.174 4.350 0.004 0.000 0.269 217 T C 1.003 175.702 174.700 -0.001 0.000 1.054 217 T CA 1.133 63.230 62.100 -0.004 0.000 1.135 217 T CB -0.216 68.648 68.868 -0.006 0.000 0.869 217 T HN 0.628 nan 8.240 nan 0.000 0.466 221 R N 0.477 120.977 120.500 0.001 0.000 2.153 221 R HA 0.096 4.439 4.340 0.004 0.000 0.218 221 R C 1.499 177.801 176.300 0.003 0.000 1.072 221 R CA 1.041 57.141 56.100 0.001 0.000 0.990 221 R CB 0.227 30.526 30.300 -0.001 0.000 0.889 221 R HN 0.191 nan 8.270 nan 0.000 0.452 222 L N 0.116 121.342 121.223 0.005 0.000 2.616 222 L HA 0.177 4.519 4.340 0.004 0.000 0.229 222 L C 0.205 177.084 176.870 0.014 0.000 1.110 222 L CA -0.046 54.798 54.840 0.007 0.000 0.884 222 L CB 0.621 42.683 42.059 0.004 0.000 1.115 222 L HN -0.194 nan 8.230 nan 0.000 0.481 223 V N 0.964 120.888 119.914 0.016 0.000 2.427 223 V HA 0.192 4.315 4.120 0.004 0.000 0.286 223 V C 0.223 176.331 176.094 0.023 0.000 1.034 223 V CA -0.762 61.552 62.300 0.023 0.000 0.893 223 V CB 1.489 33.327 31.823 0.024 0.000 0.982 223 V HN 0.212 nan 8.190 nan 0.000 0.452 224 K N 4.394 124.811 120.400 0.029 0.000 2.363 224 K HA 0.617 4.940 4.320 0.004 0.000 0.240 224 K C 0.309 176.923 176.600 0.022 0.000 1.169 224 K CA -0.086 56.215 56.287 0.025 0.000 1.131 224 K CB 0.857 33.375 32.500 0.030 0.000 1.771 224 K HN 0.893 nan 8.250 nan 0.000 0.380 225 G N 0.769 109.581 108.800 0.020 0.000 2.428 225 G HA2 0.034 3.996 3.960 0.004 0.000 0.305 225 G HA3 0.034 3.996 3.960 0.004 0.000 0.305 225 G C -1.537 173.377 174.900 0.024 0.000 1.260 225 G CA -0.804 44.309 45.100 0.022 0.000 0.853 225 G HN 0.274 nan 8.290 nan 0.000 0.480 226 E N -0.141 120.080 120.200 0.036 0.000 2.257 226 E HA 0.408 4.761 4.350 0.004 0.000 0.278 226 E C -0.630 175.990 176.600 0.033 0.000 1.049 226 E CA -0.085 56.337 56.400 0.038 0.000 0.876 226 E CB 1.429 31.173 29.700 0.073 0.000 1.035 226 E HN 0.178 nan 8.360 nan 0.000 0.419 227 V N 5.534 125.454 119.914 0.011 0.000 2.328 227 V HA 0.212 4.335 4.120 0.004 0.000 0.278 227 V C -0.096 175.991 176.094 -0.012 0.000 1.021 227 V CA -0.579 61.727 62.300 0.011 0.000 0.838 227 V CB 1.466 33.292 31.823 0.005 0.000 0.999 227 V HN 0.369 nan 8.190 nan 0.000 0.447 228 V N 4.271 124.192 119.914 0.011 0.000 2.581 228 V HA 0.960 5.083 4.120 0.004 0.000 0.303 228 V C 0.249 176.351 176.094 0.014 0.000 1.041 228 V CA -0.234 62.060 62.300 -0.009 0.000 0.907 228 V CB 1.772 33.629 31.823 0.057 0.000 0.994 228 V HN 0.991 nan 8.190 nan 0.000 0.442 229 A N 2.905 125.718 122.820 -0.011 0.000 2.593 229 A HA 0.915 5.238 4.320 0.004 0.000 0.290 229 A C -0.786 176.787 177.584 -0.018 0.000 1.126 229 A CA -0.566 51.472 52.037 0.001 0.000 0.695 229 A CB 2.209 21.207 19.000 -0.003 0.000 1.290 229 A HN 0.826 nan 8.150 nan 0.000 0.414 230 S N 0.042 115.737 115.700 -0.007 0.000 2.672 230 S HA 0.669 5.141 4.470 0.004 0.000 0.291 230 S C -0.270 174.326 174.600 -0.007 0.000 1.145 230 S CA 0.265 58.425 58.200 -0.067 0.000 1.013 230 S CB 0.946 64.094 63.200 -0.085 0.000 1.017 230 S HN 1.738 nan 8.310 nan 0.000 0.487 231 T N 2.272 116.782 114.554 -0.075 0.000 2.928 231 T HA 0.427 4.780 4.350 0.004 0.000 0.284 231 T C 1.443 176.121 174.700 -0.036 0.000 1.008 231 T CA -0.665 61.403 62.100 -0.054 0.000 1.057 231 T CB 0.474 69.221 68.868 -0.202 0.000 1.018 231 T HN 0.796 nan 8.240 nan 0.000 0.493 232 F N 0.612 120.616 119.950 0.091 0.000 2.214 232 F HA -0.132 4.398 4.527 0.004 0.000 0.302 232 F C 1.536 177.385 175.800 0.082 0.000 1.063 232 F CA 1.291 59.356 58.000 0.108 0.000 1.319 232 F CB -1.265 37.762 39.000 0.045 0.000 1.046 232 F HN 0.458 nan 8.300 nan 0.000 0.505 233 D N 0.868 120.917 120.400 -0.585 0.000 2.133 233 D HA -0.162 4.481 4.640 0.004 0.000 0.195 233 D C 0.848 177.060 176.300 -0.148 0.000 0.997 233 D CA 1.502 55.270 54.000 -0.386 0.000 0.840 233 D CB -0.364 40.169 40.800 -0.444 0.000 0.947 233 D HN 0.601 nan 8.370 nan 0.000 0.452 234 E N 1.060 121.163 120.200 -0.160 0.000 2.345 234 E HA 0.289 4.642 4.350 0.004 0.000 0.259 234 E C -2.311 174.231 176.600 -0.096 0.000 1.117 234 E CA -1.693 54.606 56.400 -0.169 0.000 0.913 234 E CB 0.245 29.776 29.700 -0.282 0.000 1.057 234 E HN 0.025 nan 8.360 nan 0.000 0.432 235 P HA 0.003 nan 4.420 nan 0.000 0.274 235 P C 0.061 177.415 177.300 0.091 0.000 1.231 235 P CA 0.035 63.147 63.100 0.020 0.000 0.790 235 P CB 0.707 32.408 31.700 0.001 0.000 0.951 236 A N 2.429 125.394 122.820 0.242 0.000 1.940 236 A HA -0.281 4.042 4.320 0.004 0.000 0.221 236 A C 2.237 179.900 177.584 0.132 0.000 1.190 236 A CA 2.850 55.069 52.037 0.303 0.000 0.647 236 A CB -1.966 17.096 19.000 0.104 0.000 0.821 236 A HN 0.649 nan 8.150 nan 0.000 0.457 237 S N -0.721 115.008 115.700 0.048 0.000 2.442 237 S HA -0.200 4.273 4.470 0.004 0.000 0.236 237 S C 1.928 176.512 174.600 -0.026 0.000 1.007 237 S CA 1.566 59.772 58.200 0.010 0.000 0.965 237 S CB -0.298 62.911 63.200 0.015 0.000 0.773 237 S HN 0.578 nan 8.310 nan 0.000 0.504 238 R N 0.722 121.174 120.500 -0.080 0.000 2.100 238 R HA 0.076 4.419 4.340 0.004 0.000 0.220 238 R C 2.266 178.462 176.300 -0.173 0.000 1.091 238 R CA 1.416 57.431 56.100 -0.141 0.000 0.986 238 R CB -0.788 29.388 30.300 -0.205 0.000 0.888 238 R HN 0.580 nan 8.270 nan 0.000 0.444 239 H N -0.275 118.752 119.070 -0.072 0.000 2.289 239 H HA -0.125 4.434 4.556 0.004 0.000 0.296 239 H C 2.058 177.290 175.328 -0.159 0.000 1.091 239 H CA 2.010 57.994 56.048 -0.108 0.000 1.274 239 H CB -0.488 29.192 29.762 -0.136 0.000 1.364 239 H HN 0.053 nan 8.280 nan 0.000 0.490 240 V N 1.406 121.261 119.914 -0.098 0.000 2.231 240 V HA -0.316 3.807 4.120 0.004 0.000 0.248 240 V C 2.766 178.841 176.094 -0.031 0.000 1.054 240 V CA 2.263 64.430 62.300 -0.223 0.000 1.015 240 V CB -0.738 30.957 31.823 -0.212 0.000 0.638 240 V HN 0.443 nan 8.190 nan 0.000 0.444 241 Q N -0.259 119.541 119.800 -0.001 0.000 2.045 241 Q HA -0.240 4.103 4.340 0.004 0.000 0.206 241 Q C 2.264 178.305 176.000 0.068 0.000 0.991 241 Q CA 2.938 58.762 55.803 0.034 0.000 0.851 241 Q CB -0.260 28.488 28.738 0.017 0.000 0.911 241 Q HN 0.525 nan 8.270 nan 0.000 0.418 242 V N 1.165 121.118 119.914 0.066 0.000 2.252 242 V HA -0.311 3.811 4.120 0.004 0.000 0.249 242 V C 2.450 178.647 176.094 0.173 0.000 1.056 242 V CA 2.145 64.524 62.300 0.132 0.000 1.022 242 V CB -1.220 30.656 31.823 0.087 0.000 0.641 242 V HN 0.554 nan 8.190 nan 0.000 0.445 243 A N -1.272 121.642 122.820 0.157 0.000 2.066 243 A HA -0.086 4.237 4.320 0.004 0.000 0.218 243 A C 1.420 179.230 177.584 0.376 0.000 1.157 243 A CA 0.739 52.954 52.037 0.297 0.000 0.670 243 A CB -0.272 18.832 19.000 0.173 0.000 0.804 243 A HN 0.641 nan 8.150 nan 0.000 0.453 247 I N 1.321 121.868 120.570 -0.038 0.000 2.394 247 I HA -0.097 4.076 4.170 0.004 0.000 0.251 247 I C 2.226 178.265 176.117 -0.130 0.000 1.136 247 I CA 1.996 63.164 61.300 -0.220 0.000 1.425 247 I CB 0.002 37.782 38.000 -0.365 0.000 1.079 247 I HN 0.348 nan 8.210 nan 0.000 0.425 248 E N 0.385 120.549 120.200 -0.060 0.000 2.033 248 E HA -0.229 4.124 4.350 0.004 0.000 0.189 248 E C 2.122 178.698 176.600 -0.040 0.000 0.979 248 E CA 0.804 57.181 56.400 -0.037 0.000 0.802 248 E CB -0.437 29.258 29.700 -0.008 0.000 0.763 248 E HN 0.463 nan 8.360 nan 0.000 0.449 249 K N 1.073 121.441 120.400 -0.054 0.000 2.077 249 K HA -0.265 4.058 4.320 0.004 0.000 0.213 249 K C 2.088 178.683 176.600 -0.010 0.000 1.051 249 K CA 1.888 58.156 56.287 -0.032 0.000 0.929 249 K CB -0.172 32.313 32.500 -0.025 0.000 0.715 249 K HN 0.086 nan 8.250 nan 0.000 0.451 250 A N 1.434 124.235 122.820 -0.032 0.000 1.851 250 A HA -0.246 4.076 4.320 0.004 0.000 0.216 250 A C 1.937 179.490 177.584 -0.051 0.000 1.195 250 A CA 2.204 54.215 52.037 -0.044 0.000 0.622 250 A CB -0.569 18.377 19.000 -0.090 0.000 0.831 250 A HN 0.396 nan 8.150 nan 0.000 0.444 251 K N -1.135 119.212 120.400 -0.088 0.000 1.991 251 K HA -0.202 4.121 4.320 0.004 0.000 0.212 251 K C 2.202 178.785 176.600 -0.027 0.000 1.049 251 K CA 1.374 57.597 56.287 -0.106 0.000 0.932 251 K CB -0.381 32.011 32.500 -0.180 0.000 0.717 251 K HN 0.158 nan 8.250 nan 0.000 0.441 252 R N 1.301 121.808 120.500 0.011 0.000 2.168 252 R HA -0.151 4.192 4.340 0.004 0.000 0.242 252 R C 2.405 178.792 176.300 0.145 0.000 1.123 252 R CA 1.474 57.621 56.100 0.078 0.000 0.928 252 R CB -1.399 28.929 30.300 0.047 0.000 0.873 252 R HN 0.297 nan 8.270 nan 0.000 0.434 253 L N 0.179 121.455 121.223 0.089 0.000 2.081 253 L HA -0.186 4.157 4.340 0.004 0.000 0.212 253 L C 2.307 179.245 176.870 0.112 0.000 1.080 253 L CA 1.195 56.098 54.840 0.104 0.000 0.754 253 L CB -0.397 41.703 42.059 0.068 0.000 0.893 253 L HN 0.023 nan 8.230 nan 0.000 0.433 254 V N -0.765 119.178 119.914 0.049 0.000 2.871 254 V HA -0.171 3.951 4.120 0.004 0.000 0.256 254 V C 2.079 178.184 176.094 0.019 0.000 1.082 254 V CA 1.063 63.372 62.300 0.015 0.000 1.105 254 V CB -0.380 31.418 31.823 -0.041 0.000 0.713 254 V HN 0.430 nan 8.190 nan 0.000 0.473 255 E N -0.689 119.534 120.200 0.040 0.000 2.401 255 E HA -0.155 4.198 4.350 0.004 0.000 0.199 255 E C 1.427 177.968 176.600 -0.097 0.000 1.023 255 E CA 0.682 57.071 56.400 -0.018 0.000 0.859 255 E CB -0.049 29.648 29.700 -0.005 0.000 0.780 255 E HN 0.714 nan 8.360 nan 0.000 0.523 256 H N -0.360 118.714 119.070 0.008 0.000 2.672 256 H HA 0.194 4.752 4.556 0.004 0.000 0.277 256 H C -0.064 175.269 175.328 0.009 0.000 1.074 256 H CA 0.127 56.186 56.048 0.019 0.000 1.173 256 H CB 0.631 30.420 29.762 0.045 0.000 1.558 256 H HN -0.009 nan 8.280 nan 0.000 0.539 257 K N 0.960 121.403 120.400 0.073 0.000 3.263 257 K HA -0.099 4.224 4.320 0.004 0.000 0.277 257 K C -0.328 176.292 176.600 0.033 0.000 1.207 257 K CA 0.308 56.614 56.287 0.031 0.000 0.818 257 K CB -0.984 31.528 32.500 0.019 0.000 1.313 257 K HN 0.270 nan 8.250 nan 0.000 0.512 258 K N 1.194 121.619 120.400 0.042 0.000 2.087 258 K HA 0.253 4.576 4.320 0.004 0.000 0.255 258 K C -0.021 176.577 176.600 -0.004 0.000 0.988 258 K CA -0.638 55.659 56.287 0.017 0.000 0.915 258 K CB 0.863 33.376 32.500 0.022 0.000 1.043 258 K HN 0.008 nan 8.250 nan 0.000 0.457 259 D N 1.497 121.888 120.400 -0.015 0.000 2.274 259 D HA 0.240 4.883 4.640 0.004 0.000 0.239 259 D C -0.595 175.691 176.300 -0.023 0.000 1.104 259 D CA -0.297 53.687 54.000 -0.026 0.000 0.840 259 D CB 1.699 42.480 40.800 -0.033 0.000 1.100 259 D HN -0.017 nan 8.370 nan 0.000 0.477 260 V N 3.505 123.403 119.914 -0.027 0.000 2.628 260 V HA 0.475 4.597 4.120 0.004 0.000 0.306 260 V C 0.158 176.239 176.094 -0.021 0.000 1.045 260 V CA -0.725 61.564 62.300 -0.019 0.000 0.905 260 V CB 2.059 33.871 31.823 -0.018 0.000 0.997 260 V HN 0.371 nan 8.190 nan 0.000 0.436 261 I N 5.239 125.807 120.570 -0.004 0.000 2.436 261 I HA 0.518 4.691 4.170 0.004 0.000 0.289 261 I C -0.725 175.413 176.117 0.035 0.000 1.010 261 I CA -0.331 60.973 61.300 0.007 0.000 1.098 261 I CB 1.922 39.925 38.000 0.006 0.000 1.266 261 I HN 0.388 nan 8.210 nan 0.000 0.434 262 I N 6.590 127.192 120.570 0.053 0.000 2.378 262 I HA 0.360 4.533 4.170 0.004 0.000 0.291 262 I C -0.626 175.564 176.117 0.123 0.000 0.992 262 I CA -0.606 60.754 61.300 0.100 0.000 1.154 262 I CB 1.677 39.756 38.000 0.132 0.000 1.315 262 I HN 0.301 nan 8.210 nan 0.000 0.448 263 L N 7.037 128.328 121.223 0.113 0.000 2.262 263 L HA 0.402 4.744 4.340 0.004 0.000 0.288 263 L C -0.715 176.221 176.870 0.110 0.000 1.035 263 L CA -0.682 54.220 54.840 0.102 0.000 0.820 263 L CB 1.382 43.484 42.059 0.071 0.000 1.204 263 L HN 0.376 nan 8.230 nan 0.000 0.424 264 L N 2.714 124.007 121.223 0.117 0.000 2.322 264 L HA 0.292 4.635 4.340 0.004 0.000 0.279 264 L C 0.642 177.508 176.870 -0.007 0.000 1.036 264 L CA 0.310 55.191 54.840 0.068 0.000 0.807 264 L CB 1.539 43.640 42.059 0.070 0.000 1.226 264 L HN 0.488 nan 8.230 nan 0.000 0.433 265 D N 1.265 121.643 120.400 -0.036 0.000 2.077 265 D HA -0.050 4.593 4.640 0.004 0.000 0.197 265 D C -0.028 176.213 176.300 -0.099 0.000 0.983 265 D CA 1.630 55.599 54.000 -0.051 0.000 0.841 265 D CB 0.330 41.105 40.800 -0.040 0.000 0.992 265 D HN 0.525 nan 8.370 nan 0.000 0.450 266 S N -0.846 114.770 115.700 -0.140 0.000 2.672 266 S HA 0.285 4.758 4.470 0.004 0.000 0.291 266 S C 0.480 174.915 174.600 -0.276 0.000 1.145 266 S CA -0.871 57.212 58.200 -0.194 0.000 1.013 266 S CB 1.413 64.517 63.200 -0.161 0.000 1.017 266 S HN 0.227 nan 8.310 nan 0.000 0.487 267 I N 4.280 124.616 120.570 -0.389 0.000 2.493 267 I HA -0.053 4.119 4.170 0.004 0.000 0.254 267 I C 2.094 177.949 176.117 -0.437 0.000 1.160 267 I CA 2.193 63.166 61.300 -0.544 0.000 1.445 267 I CB -0.875 36.565 38.000 -0.934 0.000 1.086 267 I HN 0.908 nan 8.210 nan 0.000 0.433 268 T N 0.225 114.573 114.554 -0.343 0.000 2.597 268 T HA -0.245 4.108 4.350 0.004 0.000 0.267 268 T C 2.142 176.746 174.700 -0.160 0.000 1.053 268 T CA 1.421 63.397 62.100 -0.206 0.000 1.165 268 T CB -0.595 68.179 68.868 -0.156 0.000 0.863 268 T HN 0.251 nan 8.240 nan 0.000 0.427 269 R N 0.728 121.124 120.500 -0.173 0.000 2.091 269 R HA 0.066 4.409 4.340 0.004 0.000 0.238 269 R C 2.478 178.658 176.300 -0.199 0.000 1.136 269 R CA 0.851 56.846 56.100 -0.174 0.000 0.959 269 R CB -1.340 28.859 30.300 -0.168 0.000 0.856 269 R HN 0.351 nan 8.270 nan 0.000 0.437 270 L N 0.764 121.865 121.223 -0.203 0.000 2.017 270 L HA -0.083 4.260 4.340 0.004 0.000 0.208 270 L C 2.176 178.997 176.870 -0.082 0.000 1.073 270 L CA 2.131 56.849 54.840 -0.203 0.000 0.745 270 L CB -1.000 40.913 42.059 -0.244 0.000 0.894 270 L HN 0.161 nan 8.230 nan 0.000 0.432 271 A N -0.628 122.196 122.820 0.006 0.000 1.933 271 A HA -0.181 4.142 4.320 0.004 0.000 0.218 271 A C 2.243 179.884 177.584 0.094 0.000 1.175 271 A CA 1.295 53.425 52.037 0.154 0.000 0.628 271 A CB -0.462 18.622 19.000 0.140 0.000 0.814 271 A HN 0.437 nan 8.150 nan 0.000 0.444 272 R N 0.000 120.495 120.500 -0.008 0.000 2.096 272 R HA -0.152 4.190 4.340 0.004 0.000 0.240 272 R C 2.366 178.641 176.300 -0.042 0.000 1.139 272 R CA 1.597 57.679 56.100 -0.030 0.000 0.952 272 R CB -1.433 28.817 30.300 -0.083 0.000 0.854 272 R HN 0.532 nan 8.270 nan 0.000 0.436 273 A N 0.412 123.157 122.820 -0.125 0.000 1.902 273 A HA -0.167 4.156 4.320 0.004 0.000 0.217 273 A C 2.034 179.581 177.584 -0.062 0.000 1.181 273 A CA 1.106 53.058 52.037 -0.141 0.000 0.623 273 A CB -0.683 18.176 19.000 -0.235 0.000 0.818 273 A HN 0.255 nan 8.150 nan 0.000 0.443 274 Y N 0.421 120.732 120.300 0.019 0.000 2.181 274 Y HA -0.209 4.343 4.550 0.004 0.000 0.288 274 Y C 2.546 178.475 175.900 0.048 0.000 1.146 274 Y CA 1.441 59.570 58.100 0.047 0.000 1.164 274 Y CB -0.590 37.907 38.460 0.061 0.000 0.982 274 Y HN 0.418 nan 8.280 nan 0.000 0.515 275 N N -0.227 118.592 118.700 0.198 0.000 2.061 275 N HA -0.201 4.542 4.740 0.004 0.000 0.193 275 N C 2.061 177.628 175.510 0.095 0.000 1.030 275 N CA 2.202 55.328 53.050 0.127 0.000 0.856 275 N CB -0.628 37.912 38.487 0.088 0.000 1.023 275 N HN 0.467 nan 8.380 nan 0.000 0.424 276 T N -1.298 113.299 114.554 0.072 0.000 2.942 276 T HA 0.024 4.377 4.350 0.004 0.000 0.265 276 T C 2.019 176.760 174.700 0.069 0.000 1.062 276 T CA 1.228 63.363 62.100 0.058 0.000 1.139 276 T CB -0.428 68.465 68.868 0.040 0.000 0.883 276 T HN -0.040 nan 8.240 nan 0.000 0.468 277 V N 1.465 121.431 119.914 0.086 0.000 2.307 277 V HA 0.042 4.165 4.120 0.004 0.000 0.245 277 V C 1.667 177.824 176.094 0.105 0.000 1.045 277 V CA 0.827 63.183 62.300 0.094 0.000 1.024 277 V CB -0.477 31.411 31.823 0.107 0.000 0.651 277 V HN 0.378 nan 8.190 nan 0.000 0.449 278 V N 2.281 122.275 119.914 0.132 0.000 2.585 278 V HA 0.108 4.231 4.120 0.004 0.000 0.296 278 V C -1.305 174.836 176.094 0.078 0.000 1.035 278 V CA -1.083 61.286 62.300 0.115 0.000 1.084 278 V CB 0.405 32.305 31.823 0.128 0.000 0.953 278 V HN 0.417 nan 8.190 nan 0.000 0.483 279 P HA 0.234 nan 4.420 nan 0.000 0.285 279 P C 0.017 177.342 177.300 0.041 0.000 1.282 279 P CA -0.230 62.899 63.100 0.048 0.000 0.778 279 P CB 0.250 31.976 31.700 0.043 0.000 1.222 285 L N 4.181 125.410 121.223 0.010 0.000 2.464 285 L HA 0.758 5.101 4.340 0.004 0.000 0.266 285 L C -0.175 176.703 176.870 0.013 0.000 0.965 285 L CA -0.507 54.341 54.840 0.014 0.000 0.833 285 L CB 2.834 44.902 42.059 0.015 0.000 1.296 285 L HN 0.686 nan 8.230 nan 0.000 0.405 286 T N -1.529 113.034 114.554 0.016 0.000 2.977 286 T HA 0.512 4.865 4.350 0.004 0.000 0.346 286 T C 0.779 175.491 174.700 0.020 0.000 1.140 286 T CA -0.028 62.081 62.100 0.015 0.000 1.040 286 T CB 1.177 70.053 68.868 0.013 0.000 1.046 286 T HN 1.002 nan 8.240 nan 0.000 0.494 287 G N 1.439 110.249 108.800 0.017 0.000 2.249 287 G HA2 0.135 4.098 3.960 0.004 0.000 0.273 287 G HA3 0.135 4.098 3.960 0.004 0.000 0.273 287 G C 1.020 175.932 174.900 0.021 0.000 1.036 287 G CA 0.452 45.563 45.100 0.019 0.000 0.824 287 G HN 2.292 nan 8.290 nan 0.000 0.504 288 G N -3.100 105.713 108.800 0.021 0.000 2.253 288 G HA2 0.136 4.098 3.960 0.004 0.000 0.209 288 G HA3 0.136 4.098 3.960 0.004 0.000 0.209 288 G C 0.650 175.567 174.900 0.027 0.000 0.997 288 G CA 0.954 46.067 45.100 0.022 0.000 0.640 288 G HN 2.146 nan 8.290 nan 0.000 0.496 289 V N 1.542 121.476 119.914 0.032 0.000 2.448 289 V HA 0.656 4.778 4.120 0.004 0.000 0.295 289 V C -0.493 175.624 176.094 0.038 0.000 1.025 289 V CA -0.503 61.822 62.300 0.041 0.000 0.859 289 V CB 1.717 33.571 31.823 0.053 0.000 0.988 289 V HN 0.277 nan 8.190 nan 0.000 0.431 290 D N 5.426 125.851 120.400 0.041 0.000 2.434 290 D HA 0.225 4.867 4.640 0.004 0.000 0.252 290 D C 1.004 177.324 176.300 0.034 0.000 1.185 290 D CA 0.770 54.791 54.000 0.035 0.000 0.886 290 D CB 1.935 42.759 40.800 0.041 0.000 1.148 290 D HN 0.771 nan 8.370 nan 0.000 0.483 291 A N 4.956 127.788 122.820 0.020 0.000 1.969 291 A HA -0.199 4.123 4.320 0.004 0.000 0.218 291 A C 1.990 179.576 177.584 0.005 0.000 1.169 291 A CA 0.886 52.929 52.037 0.010 0.000 0.635 291 A CB -0.445 18.553 19.000 -0.002 0.000 0.810 291 A HN 0.766 nan 8.150 nan 0.000 0.445 292 N N 0.747 119.449 118.700 0.003 0.000 2.289 292 N HA -0.142 4.600 4.740 0.004 0.000 0.184 292 N C 1.738 177.264 175.510 0.027 0.000 1.016 292 N CA 1.409 54.455 53.050 -0.006 0.000 0.872 292 N CB -0.198 38.284 38.487 -0.008 0.000 0.973 292 N HN 0.396 nan 8.380 nan 0.000 0.433 293 A N 1.288 124.136 122.820 0.047 0.000 1.872 293 A HA 0.009 4.332 4.320 0.004 0.000 0.214 293 A C 2.378 180.004 177.584 0.070 0.000 1.187 293 A CA 0.543 52.624 52.037 0.072 0.000 0.614 293 A CB -0.770 18.286 19.000 0.092 0.000 0.826 293 A HN 0.312 nan 8.150 nan 0.000 0.442 294 L N -0.616 120.651 121.223 0.073 0.000 2.270 294 L HA -0.310 4.033 4.340 0.004 0.000 0.217 294 L C 2.392 179.289 176.870 0.045 0.000 1.107 294 L CA 1.526 56.410 54.840 0.073 0.000 0.772 294 L CB -0.853 41.222 42.059 0.027 0.000 0.902 294 L HN 0.628 nan 8.230 nan 0.000 0.439 295 H N 0.587 119.612 119.070 -0.075 0.000 2.261 295 H HA -0.249 4.309 4.556 0.004 0.000 0.290 295 H C 2.430 177.690 175.328 -0.113 0.000 1.081 295 H CA 1.980 57.977 56.048 -0.086 0.000 1.196 295 H CB 0.186 29.904 29.762 -0.074 0.000 1.350 295 H HN 0.226 nan 8.280 nan 0.000 0.498 296 R N -0.182 120.119 120.500 -0.332 0.000 2.136 296 R HA -0.162 4.180 4.340 0.004 0.000 0.242 296 R C -0.324 175.735 176.300 -0.402 0.000 1.131 296 R CA 1.923 57.644 56.100 -0.633 0.000 0.937 296 R CB -2.072 27.379 30.300 -1.415 0.000 0.863 296 R HN 0.474 nan 8.270 nan 0.000 0.435 297 P HA -0.175 nan 4.420 nan 0.000 0.215 297 P C 1.168 178.705 177.300 0.393 0.000 1.163 297 P CA 1.592 64.837 63.100 0.241 0.000 0.894 297 P CB -0.196 31.770 31.700 0.445 0.000 0.791 298 K N -0.797 119.752 120.400 0.248 0.000 2.057 298 K HA -0.120 4.202 4.320 0.004 0.000 0.207 298 K C 2.311 179.036 176.600 0.208 0.000 1.049 298 K CA 0.976 57.388 56.287 0.209 0.000 0.931 298 K CB -0.354 32.105 32.500 -0.068 0.000 0.714 298 K HN 0.048 nan 8.250 nan 0.000 0.440 299 R N 0.467 120.987 120.500 0.034 0.000 2.094 299 R HA -0.178 4.165 4.340 0.004 0.000 0.239 299 R C 2.231 178.631 176.300 0.165 0.000 1.137 299 R CA 1.634 57.742 56.100 0.014 0.000 0.943 299 R CB -0.723 29.497 30.300 -0.133 0.000 0.850 299 R HN 0.217 nan 8.270 nan 0.000 0.433 300 F N 0.259 120.276 119.950 0.113 0.000 2.043 300 F HA -0.299 4.231 4.527 0.005 0.000 0.297 300 F C 2.264 178.209 175.800 0.242 0.000 1.121 300 F CA 1.898 60.003 58.000 0.175 0.000 1.199 300 F CB -0.633 38.505 39.000 0.229 0.000 0.968 300 F HN -0.002 nan 8.300 nan 0.000 0.478 301 F N 0.417 120.661 119.950 0.489 0.000 2.216 301 F HA -0.091 4.439 4.527 0.005 0.000 0.300 301 F C 2.303 178.207 175.800 0.173 0.000 1.085 301 F CA 0.960 59.179 58.000 0.364 0.000 1.326 301 F CB -0.551 38.718 39.000 0.448 0.000 1.027 301 F HN 0.062 nan 8.300 nan 0.000 0.497 302 G N -0.863 108.045 108.800 0.181 0.000 2.744 302 G HA2 -0.056 3.906 3.960 0.004 0.000 0.211 302 G HA3 -0.056 3.906 3.960 0.004 0.000 0.211 302 G C 1.629 176.486 174.900 -0.072 0.000 1.143 302 G CA 0.537 45.641 45.100 0.006 0.000 0.788 302 G HN 0.480 nan 8.290 nan 0.000 0.534 303 A N 1.106 123.874 122.820 -0.088 0.000 1.902 303 A HA 0.456 4.779 4.320 0.004 0.000 0.217 303 A C 1.950 179.433 177.584 -0.169 0.000 1.181 303 A CA 1.125 53.064 52.037 -0.163 0.000 0.623 303 A CB -0.775 18.088 19.000 -0.229 0.000 0.818 303 A HN 0.997 nan 8.150 nan 0.000 0.443 304 A N 0.594 123.309 122.820 -0.176 0.000 2.584 304 A HA 0.391 4.714 4.320 0.004 0.000 0.239 304 A C 0.639 178.129 177.584 -0.156 0.000 1.043 304 A CA 0.928 52.859 52.037 -0.177 0.000 0.756 304 A CB -0.336 18.523 19.000 -0.235 0.000 0.963 304 A HN 0.992 nan 8.150 nan 0.000 0.511 305 R N 1.315 121.739 120.500 -0.126 0.000 3.112 305 R HA 0.242 4.585 4.340 0.004 0.000 0.271 305 R C -1.720 174.528 176.300 -0.086 0.000 1.008 305 R CA -0.760 55.278 56.100 -0.105 0.000 0.903 305 R CB 0.462 30.700 30.300 -0.103 0.000 1.267 305 R HN 0.589 nan 8.270 nan 0.000 0.514 306 N N 1.649 120.307 118.700 -0.071 0.000 2.426 306 N HA 0.253 4.996 4.740 0.004 0.000 0.257 306 N C -1.038 174.440 175.510 -0.053 0.000 1.002 306 N CA -0.422 52.593 53.050 -0.059 0.000 0.942 306 N CB 1.764 40.221 38.487 -0.051 0.000 1.112 306 N HN 0.472 nan 8.380 nan 0.000 0.499 307 V N 3.828 123.711 119.914 -0.052 0.000 2.530 307 V HA 0.070 4.192 4.120 0.004 0.000 0.282 307 V C 1.673 177.745 176.094 -0.036 0.000 1.048 307 V CA -0.244 62.028 62.300 -0.047 0.000 0.997 307 V CB 1.119 32.913 31.823 -0.049 0.000 0.987 307 V HN 0.819 nan 8.190 nan 0.000 0.477 308 E N 3.585 123.766 120.200 -0.031 0.000 2.031 308 E HA -0.175 4.178 4.350 0.004 0.000 0.193 308 E C 1.314 177.900 176.600 -0.022 0.000 0.994 308 E CA 1.285 57.670 56.400 -0.024 0.000 0.800 308 E CB 0.156 29.844 29.700 -0.021 0.000 0.752 308 E HN 0.843 nan 8.360 nan 0.000 0.447 309 E N 0.440 120.626 120.200 -0.024 0.000 2.322 309 E HA 0.130 4.482 4.350 0.004 0.000 0.195 309 E C 0.238 176.825 176.600 -0.022 0.000 1.198 309 E CA 0.609 56.996 56.400 -0.022 0.000 1.132 309 E CB -0.198 29.489 29.700 -0.022 0.000 1.213 309 E HN 0.325 nan 8.360 nan 0.000 0.450 310 G N -0.436 108.351 108.800 -0.022 0.000 3.209 310 G HA2 0.322 4.284 3.960 0.004 0.000 0.686 310 G HA3 0.322 4.284 3.960 0.004 0.000 0.686 310 G C 0.169 175.057 174.900 -0.020 0.000 1.065 310 G CA -0.172 44.917 45.100 -0.019 0.000 0.812 310 G HN 0.986 nan 8.290 nan 0.000 0.573 311 G N -0.357 108.432 108.800 -0.020 0.000 2.699 311 G HA2 0.527 4.490 3.960 0.004 0.000 0.686 311 G HA3 0.527 4.490 3.960 0.004 0.000 0.686 311 G C 0.119 174.998 174.900 -0.035 0.000 1.301 311 G CA 0.736 45.823 45.100 -0.021 0.000 0.816 311 G HN 3.032 nan 8.290 nan 0.000 0.595 312 S N -1.246 114.429 115.700 -0.041 0.000 2.588 312 S HA 0.804 5.277 4.470 0.004 0.000 0.269 312 S C -1.381 173.183 174.600 -0.059 0.000 1.157 312 S CA -0.136 58.031 58.200 -0.055 0.000 0.824 312 S CB 2.041 65.208 63.200 -0.055 0.000 1.126 312 S HN 2.334 nan 8.310 nan 0.000 0.464 313 L N 1.887 123.065 121.223 -0.074 0.000 2.404 313 L HA 0.793 5.135 4.340 0.004 0.000 0.272 313 L C -0.435 176.387 176.870 -0.080 0.000 0.980 313 L CA 0.217 55.010 54.840 -0.079 0.000 0.836 313 L CB 1.806 43.801 42.059 -0.107 0.000 1.238 313 L HN 1.061 nan 8.230 nan 0.000 0.408 314 T N 5.629 120.147 114.554 -0.059 0.000 2.823 314 T HA 0.725 5.078 4.350 0.004 0.000 0.279 314 T C -0.574 174.116 174.700 -0.016 0.000 0.998 314 T CA -0.439 61.631 62.100 -0.051 0.000 0.994 314 T CB 0.623 69.462 68.868 -0.048 0.000 0.960 314 T HN 0.522 nan 8.240 nan 0.000 0.448 315 I N 5.876 126.446 120.570 -0.001 0.000 2.476 315 I HA 0.354 4.527 4.170 0.004 0.000 0.281 315 I C -0.715 175.503 176.117 0.170 0.000 1.040 315 I CA -1.006 60.354 61.300 0.100 0.000 1.094 315 I CB 1.548 39.627 38.000 0.132 0.000 1.219 315 I HN 0.494 nan 8.210 nan 0.000 0.450 316 I N 5.297 125.965 120.570 0.163 0.000 2.304 316 I HA 0.558 4.730 4.170 0.004 0.000 0.291 316 I C 0.546 176.776 176.117 0.190 0.000 1.018 316 I CA -0.281 61.121 61.300 0.172 0.000 1.260 316 I CB 1.039 39.097 38.000 0.097 0.000 1.390 316 I HN 0.544 nan 8.210 nan 0.000 0.475 317 A N 4.889 127.845 122.820 0.226 0.000 2.374 317 A HA 0.770 5.093 4.320 0.004 0.000 0.317 317 A C -0.131 177.420 177.584 -0.055 0.000 1.094 317 A CA -0.496 51.581 52.037 0.067 0.000 0.765 317 A CB 1.173 20.179 19.000 0.009 0.000 1.268 317 A HN 0.577 nan 8.150 nan 0.000 0.438 318 T N 2.026 116.519 114.554 -0.103 0.000 2.743 318 T HA 0.542 4.895 4.350 0.004 0.000 0.293 318 T C 0.286 174.865 174.700 -0.201 0.000 0.945 318 T CA 0.288 62.311 62.100 -0.127 0.000 1.030 318 T CB 0.844 69.656 68.868 -0.093 0.000 0.912 318 T HN 1.029 nan 8.240 nan 0.000 0.483 319 A N 4.645 127.335 122.820 -0.216 0.000 2.289 319 A HA 0.647 4.970 4.320 0.004 0.000 0.298 319 A C -0.118 177.321 177.584 -0.242 0.000 1.208 319 A CA -0.621 51.268 52.037 -0.247 0.000 0.845 319 A CB 0.180 19.048 19.000 -0.219 0.000 1.125 319 A HN 0.861 nan 8.150 nan 0.000 0.517 320 L N 4.052 125.154 121.223 -0.203 0.000 2.264 320 L HA 0.468 4.810 4.340 0.004 0.000 0.289 320 L C -0.314 176.456 176.870 -0.167 0.000 1.044 320 L CA -0.123 54.618 54.840 -0.166 0.000 0.807 320 L CB 0.832 42.816 42.059 -0.125 0.000 1.192 320 L HN 0.569 nan 8.230 nan 0.000 0.425 321 I N 2.548 123.014 120.570 -0.172 0.000 2.693 321 I HA 0.280 4.453 4.170 0.004 0.000 0.303 321 I C -0.380 175.684 176.117 -0.088 0.000 1.025 321 I CA -0.342 60.863 61.300 -0.158 0.000 1.086 321 I CB 2.027 39.885 38.000 -0.236 0.000 1.268 321 I HN 0.619 nan 8.210 nan 0.000 0.440 322 D N 1.954 122.321 120.400 -0.054 0.000 2.873 322 D HA -0.137 4.506 4.640 0.004 0.000 0.228 322 D C 1.021 177.302 176.300 -0.032 0.000 1.122 322 D CA 1.322 55.303 54.000 -0.032 0.000 0.758 322 D CB -0.906 39.874 40.800 -0.032 0.000 1.094 322 D HN 0.822 nan 8.370 nan 0.000 0.434 323 T N -3.896 110.639 114.554 -0.032 0.000 3.081 323 T HA 0.381 4.734 4.350 0.004 0.000 0.250 323 T C 1.781 176.466 174.700 -0.025 0.000 1.100 323 T CA 0.881 62.961 62.100 -0.034 0.000 1.038 323 T CB 0.645 69.489 68.868 -0.041 0.000 0.962 323 T HN 0.839 nan 8.240 nan 0.000 0.516 324 G N 0.703 109.493 108.800 -0.016 0.000 2.175 324 G HA2 -0.259 3.703 3.960 0.004 0.000 0.265 324 G HA3 -0.259 3.703 3.960 0.004 0.000 0.265 324 G C 0.141 175.035 174.900 -0.010 0.000 0.979 324 G CA 0.351 45.444 45.100 -0.011 0.000 0.663 324 G HN 0.853 nan 8.290 nan 0.000 0.533 325 S N -0.041 115.653 115.700 -0.011 0.000 2.451 325 S HA 0.625 5.098 4.470 0.004 0.000 0.301 325 S C 0.760 175.362 174.600 0.005 0.000 1.116 325 S CA -0.608 57.588 58.200 -0.007 0.000 1.093 325 S CB 0.806 63.997 63.200 -0.015 0.000 1.017 325 S HN 0.427 nan 8.310 nan 0.000 0.482 329 E N 1.283 121.524 120.200 0.068 0.000 2.107 329 E HA -0.024 4.329 4.350 0.004 0.000 0.191 329 E C 2.234 178.913 176.600 0.131 0.000 0.982 329 E CA 0.620 57.087 56.400 0.112 0.000 0.809 329 E CB 0.210 29.959 29.700 0.081 0.000 0.756 329 E HN 0.132 nan 8.360 nan 0.000 0.459 330 V N 1.762 121.731 119.914 0.092 0.000 2.287 330 V HA -0.253 3.869 4.120 0.004 0.000 0.248 330 V C 2.457 178.621 176.094 0.118 0.000 1.053 330 V CA 1.478 63.828 62.300 0.083 0.000 1.027 330 V CB -0.434 31.426 31.823 0.061 0.000 0.646 330 V HN 0.214 nan 8.190 nan 0.000 0.447 331 I N -1.171 119.487 120.570 0.145 0.000 2.179 331 I HA -0.274 3.899 4.170 0.004 0.000 0.242 331 I C 2.464 178.773 176.117 0.319 0.000 1.088 331 I CA 1.961 63.394 61.300 0.221 0.000 1.357 331 I CB -0.451 37.640 38.000 0.151 0.000 1.051 331 I HN 0.382 nan 8.210 nan 0.000 0.409 332 Y N 2.267 122.624 120.300 0.095 0.000 2.081 332 Y HA -0.315 4.238 4.550 0.004 0.000 0.280 332 Y C 2.532 178.519 175.900 0.145 0.000 1.163 332 Y CA 1.656 59.811 58.100 0.091 0.000 1.135 332 Y CB -0.524 37.959 38.460 0.039 0.000 0.970 332 Y HN 0.189 nan 8.280 nan 0.000 0.498 333 E N -0.059 120.135 120.200 -0.010 0.000 2.085 333 E HA -0.216 4.137 4.350 0.004 0.000 0.194 333 E C 1.991 178.539 176.600 -0.086 0.000 0.994 333 E CA 1.452 57.775 56.400 -0.128 0.000 0.801 333 E CB -0.187 29.497 29.700 -0.027 0.000 0.743 333 E HN 0.582 nan 8.360 nan 0.000 0.453 334 E N -0.278 119.921 120.200 -0.002 0.000 2.268 334 E HA -0.091 4.262 4.350 0.004 0.000 0.195 334 E C 1.343 177.838 176.600 -0.175 0.000 0.995 334 E CA 0.501 56.856 56.400 -0.076 0.000 0.836 334 E CB -0.145 29.511 29.700 -0.073 0.000 0.763 334 E HN 0.261 nan 8.360 nan 0.000 0.491 335 F N 0.705 120.617 119.950 -0.064 0.000 2.660 335 F HA 0.147 4.676 4.527 0.004 0.000 0.302 335 F C 1.030 176.799 175.800 -0.052 0.000 1.103 335 F CA -0.030 57.954 58.000 -0.027 0.000 1.340 335 F CB 0.385 39.361 39.000 -0.039 0.000 1.048 335 F HN -0.337 nan 8.300 nan 0.000 0.551 336 K N -0.179 120.192 120.400 -0.048 0.000 2.298 336 K HA 0.379 4.702 4.320 0.004 0.000 0.280 336 K C 1.180 177.780 176.600 0.001 0.000 1.032 336 K CA 0.791 57.026 56.287 -0.087 0.000 0.958 336 K CB 0.651 33.026 32.500 -0.208 0.000 0.978 336 K HN 0.315 nan 8.250 nan 0.000 0.472 337 G N 1.817 110.647 108.800 0.050 0.000 2.205 337 G HA2 -0.347 3.616 3.960 0.004 0.000 0.261 337 G HA3 -0.347 3.616 3.960 0.004 0.000 0.261 337 G C 0.854 175.802 174.900 0.080 0.000 0.980 337 G CA 0.909 46.041 45.100 0.054 0.000 0.632 337 G HN 0.730 nan 8.290 nan 0.000 0.533 338 T N -0.882 113.756 114.554 0.140 0.000 2.851 338 T HA 0.384 4.737 4.350 0.004 0.000 0.262 338 T C 1.924 176.731 174.700 0.177 0.000 1.043 338 T CA 1.492 63.699 62.100 0.178 0.000 1.140 338 T CB -0.270 68.789 68.868 0.319 0.000 0.872 338 T HN 1.422 nan 8.240 nan 0.000 0.446 339 G N 2.639 111.613 108.800 0.289 0.000 2.683 339 G HA2 0.448 4.410 3.960 0.004 0.000 0.260 339 G HA3 0.448 4.410 3.960 0.004 0.000 0.260 339 G C -0.184 174.766 174.900 0.083 0.000 1.238 339 G CA -0.527 44.698 45.100 0.208 0.000 0.934 339 G HN 0.761 nan 8.290 nan 0.000 0.534 343 L N 1.491 122.617 121.223 -0.162 0.000 2.541 343 L HA 0.405 4.748 4.340 0.004 0.000 0.266 343 L C -1.961 174.779 176.870 -0.218 0.000 0.966 343 L CA -0.153 54.632 54.840 -0.093 0.000 0.871 343 L CB 1.413 43.451 42.059 -0.034 0.000 1.232 343 L HN 0.632 nan 8.230 nan 0.000 0.408 344 H N 4.967 124.044 119.070 0.011 0.000 2.488 344 H HA 0.625 5.183 4.556 0.004 0.000 0.322 344 H C -0.770 174.559 175.328 0.002 0.000 1.078 344 H CA -0.332 55.716 56.048 0.000 0.000 1.260 344 H CB 1.267 31.034 29.762 0.008 0.000 1.425 344 H HN 0.451 nan 8.280 nan 0.000 0.471 345 L N 2.064 123.328 121.223 0.069 0.000 2.282 345 L HA 0.330 4.673 4.340 0.004 0.000 0.288 345 L C 0.401 177.300 176.870 0.048 0.000 1.033 345 L CA -0.672 54.196 54.840 0.047 0.000 0.807 345 L CB 1.526 43.592 42.059 0.012 0.000 1.209 345 L HN 0.498 nan 8.230 nan 0.000 0.423 346 S N 2.356 118.085 115.700 0.047 0.000 2.489 346 S HA 0.193 4.666 4.470 0.004 0.000 0.277 346 S C 1.128 175.741 174.600 0.022 0.000 1.230 346 S CA -0.480 57.740 58.200 0.035 0.000 1.053 346 S CB 0.850 64.070 63.200 0.033 0.000 0.955 346 S HN 0.705 nan 8.310 nan 0.000 0.488 347 R N 3.742 124.251 120.500 0.014 0.000 2.120 347 R HA -0.053 4.290 4.340 0.004 0.000 0.234 347 R C 1.750 178.057 176.300 0.011 0.000 1.123 347 R CA 1.574 57.678 56.100 0.008 0.000 0.975 347 R CB -0.044 30.256 30.300 0.001 0.000 0.866 347 R HN 0.628 nan 8.270 nan 0.000 0.446 348 K N -0.016 120.390 120.400 0.011 0.000 2.062 348 K HA -0.051 4.271 4.320 0.004 0.000 0.205 348 K C 2.013 178.622 176.600 0.014 0.000 1.051 348 K CA 1.189 57.482 56.287 0.011 0.000 0.941 348 K CB -0.029 32.476 32.500 0.008 0.000 0.719 348 K HN 0.216 nan 8.250 nan 0.000 0.440 349 I N 1.042 121.622 120.570 0.017 0.000 2.454 349 I HA -0.229 3.943 4.170 0.004 0.000 0.254 349 I C 2.310 178.442 176.117 0.025 0.000 1.156 349 I CA 0.791 62.101 61.300 0.018 0.000 1.433 349 I CB -0.238 37.773 38.000 0.019 0.000 1.082 349 I HN 0.139 nan 8.210 nan 0.000 0.432 350 A N 0.273 123.111 122.820 0.029 0.000 2.021 350 A HA -0.100 4.222 4.320 0.004 0.000 0.216 350 A C 2.133 179.739 177.584 0.037 0.000 1.163 350 A CA 0.845 52.906 52.037 0.039 0.000 0.676 350 A CB -0.274 18.745 19.000 0.033 0.000 0.818 350 A HN 0.372 nan 8.150 nan 0.000 0.453 351 E N 0.235 120.451 120.200 0.026 0.000 2.107 351 E HA -0.087 4.265 4.350 0.004 0.000 0.191 351 E C 1.161 177.777 176.600 0.027 0.000 0.982 351 E CA 0.855 57.269 56.400 0.023 0.000 0.809 351 E CB -0.054 29.655 29.700 0.015 0.000 0.756 351 E HN 0.453 nan 8.360 nan 0.000 0.459 352 K N 0.436 120.853 120.400 0.028 0.000 2.522 352 K HA 0.116 4.438 4.320 0.004 0.000 0.194 352 K C 0.074 176.701 176.600 0.045 0.000 1.026 352 K CA 0.031 56.335 56.287 0.029 0.000 1.119 352 K CB 0.279 32.792 32.500 0.021 0.000 0.856 352 K HN 0.051 nan 8.250 nan 0.000 0.513 353 R N -0.303 120.235 120.500 0.063 0.000 3.951 353 R HA -0.125 4.217 4.340 0.004 0.000 0.352 353 R C -0.591 175.797 176.300 0.146 0.000 1.178 353 R CA 0.466 56.631 56.100 0.108 0.000 0.949 353 R CB -2.234 28.126 30.300 0.100 0.000 1.452 353 R HN -0.030 nan 8.270 nan 0.000 0.540 354 V N 3.290 123.243 119.914 0.065 0.000 2.313 354 V HA 0.015 4.138 4.120 0.004 0.000 0.252 354 V C 1.485 177.554 176.094 -0.042 0.000 1.112 354 V CA 0.336 62.615 62.300 -0.035 0.000 0.984 354 V CB -0.553 31.236 31.823 -0.056 0.000 1.157 354 V HN 0.297 nan 8.190 nan 0.000 0.493 355 F N 3.866 123.824 119.950 0.014 0.000 2.186 355 F HA 0.055 4.585 4.527 0.004 0.000 0.299 355 F C -0.326 175.485 175.800 0.018 0.000 1.090 355 F CA 0.424 58.431 58.000 0.012 0.000 1.307 355 F CB -2.145 36.859 39.000 0.007 0.000 1.019 355 F HN 0.412 nan 8.300 nan 0.000 0.489 356 P HA -0.078 nan 4.420 nan 0.000 0.221 356 P C 0.328 177.626 177.300 -0.004 0.000 1.145 356 P CA 1.611 64.661 63.100 -0.084 0.000 0.795 356 P CB -0.338 31.242 31.700 -0.201 0.000 0.775 357 A N -0.357 122.454 122.820 -0.015 0.000 1.550 357 A HA -0.177 4.146 4.320 0.004 0.000 0.204 357 A C 0.035 177.646 177.584 0.045 0.000 1.224 357 A CA 0.852 52.904 52.037 0.024 0.000 0.680 357 A CB -2.105 16.921 19.000 0.043 0.000 1.156 357 A HN 0.280 nan 8.150 nan 0.000 0.204 358 I N 1.528 122.135 120.570 0.061 0.000 2.743 358 I HA 0.212 4.385 4.170 0.004 0.000 0.292 358 I C -0.576 175.613 176.117 0.119 0.000 1.343 358 I CA -0.746 60.613 61.300 0.097 0.000 1.038 358 I CB 2.176 40.252 38.000 0.126 0.000 1.311 358 I HN 0.603 nan 8.210 nan 0.000 0.426 359 D N 4.892 125.366 120.400 0.122 0.000 2.563 359 D HA 0.058 4.700 4.640 0.004 0.000 0.222 359 D C 0.860 177.234 176.300 0.123 0.000 1.145 359 D CA -0.006 54.057 54.000 0.106 0.000 1.001 359 D CB 0.162 41.007 40.800 0.075 0.000 1.049 359 D HN 0.428 nan 8.370 nan 0.000 0.515 360 Y N 2.969 123.290 120.300 0.033 0.000 2.096 360 Y HA -0.346 4.207 4.550 0.004 0.000 0.278 360 Y C 1.661 177.576 175.900 0.025 0.000 1.192 360 Y CA 1.915 60.041 58.100 0.042 0.000 1.143 360 Y CB -0.002 38.484 38.460 0.044 0.000 0.963 360 Y HN 0.340 nan 8.280 nan 0.000 0.505 361 N N -0.211 118.561 118.700 0.119 0.000 2.453 361 N HA -0.085 4.657 4.740 0.004 0.000 0.183 361 N C 1.351 176.816 175.510 -0.075 0.000 1.041 361 N CA 1.157 54.202 53.050 -0.008 0.000 0.900 361 N CB -0.199 38.223 38.487 -0.109 0.000 0.961 361 N HN 0.453 nan 8.380 nan 0.000 0.443 362 R N -0.683 119.767 120.500 -0.082 0.000 2.397 362 R HA 0.280 4.622 4.340 0.004 0.000 0.241 362 R C -0.147 176.130 176.300 -0.037 0.000 0.914 362 R CA -0.032 55.970 56.100 -0.164 0.000 1.071 362 R CB 0.644 30.727 30.300 -0.363 0.000 1.116 362 R HN -0.092 nan 8.270 nan 0.000 0.524 363 S N -0.065 115.655 115.700 0.034 0.000 2.525 363 S HA 0.749 5.222 4.470 0.004 0.000 0.290 363 S C -0.098 174.491 174.600 -0.017 0.000 1.152 363 S CA -0.484 57.781 58.200 0.108 0.000 1.072 363 S CB 2.000 65.235 63.200 0.058 0.000 1.027 363 S HN 0.432 nan 8.310 nan 0.000 0.500 364 G N 0.739 109.560 108.800 0.035 0.000 2.368 364 G HA2 0.491 4.453 3.960 0.004 0.000 0.293 364 G HA3 0.491 4.453 3.960 0.004 0.000 0.293 364 G C -1.089 173.836 174.900 0.042 0.000 1.467 364 G CA -0.328 44.778 45.100 0.010 0.000 0.804 364 G HN 0.759 nan 8.290 nan 0.000 0.535 365 T N -1.143 113.432 114.554 0.034 0.000 2.900 365 T HA 0.713 5.066 4.350 0.004 0.000 0.295 365 T C -0.011 174.714 174.700 0.041 0.000 1.044 365 T CA -0.610 61.512 62.100 0.037 0.000 0.995 365 T CB 1.673 70.555 68.868 0.023 0.000 1.072 365 T HN 0.642 nan 8.240 nan 0.000 0.473 366 R N 2.221 122.744 120.500 0.038 0.000 2.582 366 R HA 0.305 4.648 4.340 0.004 0.000 0.271 366 R C 0.200 176.518 176.300 0.030 0.000 1.078 366 R CA -0.611 55.511 56.100 0.038 0.000 1.127 366 R CB 0.324 30.643 30.300 0.032 0.000 1.038 366 R HN 0.725 nan 8.270 nan 0.000 0.500 367 K N 1.407 121.830 120.400 0.038 0.000 3.257 367 K HA -0.255 4.067 4.320 0.004 0.000 0.270 367 K C 0.304 176.914 176.600 0.016 0.000 0.984 367 K CA 0.776 57.080 56.287 0.029 0.000 0.739 367 K CB -1.080 31.428 32.500 0.014 0.000 1.351 367 K HN 0.766 nan 8.250 nan 0.000 0.463 368 E N 1.130 121.347 120.200 0.028 0.000 2.118 368 E HA -0.233 4.120 4.350 0.004 0.000 0.195 368 E C 1.973 178.546 176.600 -0.046 0.000 0.992 368 E CA 1.622 58.019 56.400 -0.004 0.000 0.804 368 E CB 0.115 29.821 29.700 0.011 0.000 0.741 368 E HN 0.563 nan 8.360 nan 0.000 0.458 369 E N 0.853 121.030 120.200 -0.039 0.000 2.114 369 E HA -0.249 4.104 4.350 0.004 0.000 0.199 369 E C 1.945 178.512 176.600 -0.054 0.000 1.008 369 E CA 1.207 57.565 56.400 -0.071 0.000 0.810 369 E CB -0.441 29.241 29.700 -0.030 0.000 0.739 369 E HN 0.281 nan 8.360 nan 0.000 0.456 370 L N 0.206 121.411 121.223 -0.030 0.000 2.376 370 L HA 0.019 4.362 4.340 0.004 0.000 0.219 370 L C 2.261 179.113 176.870 -0.030 0.000 1.133 370 L CA 0.798 55.622 54.840 -0.026 0.000 0.816 370 L CB -0.045 42.004 42.059 -0.016 0.000 0.933 370 L HN 0.095 nan 8.230 nan 0.000 0.449 371 L N -1.856 119.347 121.223 -0.034 0.000 2.700 371 L HA 0.229 4.572 4.340 0.004 0.000 0.234 371 L C -0.168 176.679 176.870 -0.037 0.000 1.156 371 L CA 0.083 54.905 54.840 -0.031 0.000 0.946 371 L CB 0.148 42.192 42.059 -0.024 0.000 1.216 371 L HN 0.032 nan 8.230 nan 0.000 0.493 372 T N -0.793 113.727 114.554 -0.056 0.000 3.159 372 T HA 0.164 4.517 4.350 0.004 0.000 0.343 372 T C -0.262 174.385 174.700 -0.089 0.000 1.364 372 T CA -0.664 61.394 62.100 -0.071 0.000 1.102 372 T CB 1.708 70.518 68.868 -0.096 0.000 1.263 372 T HN 0.090 nan 8.240 nan 0.000 0.477 373 T N 1.647 116.156 114.554 -0.075 0.000 2.940 373 T HA 0.097 4.450 4.350 0.004 0.000 0.309 373 T C 1.558 176.187 174.700 -0.119 0.000 1.056 373 T CA -0.253 61.802 62.100 -0.074 0.000 1.137 373 T CB 0.556 69.396 68.868 -0.046 0.000 0.976 373 T HN 0.703 nan 8.240 nan 0.000 0.547 374 Q N 1.517 121.250 119.800 -0.112 0.000 2.242 374 Q HA -0.271 4.072 4.340 0.004 0.000 0.211 374 Q C 1.948 177.848 176.000 -0.167 0.000 0.992 374 Q CA 2.136 57.848 55.803 -0.151 0.000 0.889 374 Q CB -0.389 28.294 28.738 -0.092 0.000 0.913 374 Q HN 0.814 nan 8.270 nan 0.000 0.422 375 E N 1.265 121.401 120.200 -0.106 0.000 2.007 375 E HA -0.213 4.140 4.350 0.004 0.000 0.194 375 E C 1.852 178.365 176.600 -0.144 0.000 0.999 375 E CA 1.374 57.722 56.400 -0.088 0.000 0.811 375 E CB -0.172 29.517 29.700 -0.019 0.000 0.762 375 E HN 0.405 nan 8.360 nan 0.000 0.450 376 E N 0.431 120.554 120.200 -0.128 0.000 2.130 376 E HA -0.239 4.114 4.350 0.004 0.000 0.196 376 E C 1.984 178.440 176.600 -0.239 0.000 0.998 376 E CA 0.959 57.270 56.400 -0.148 0.000 0.806 376 E CB -0.119 29.522 29.700 -0.098 0.000 0.738 376 E HN 0.174 nan 8.360 nan 0.000 0.459 377 L N 0.389 121.415 121.223 -0.327 0.000 1.970 377 L HA -0.276 4.067 4.340 0.004 0.000 0.212 377 L C 2.850 179.351 176.870 -0.615 0.000 1.071 377 L CA 1.780 56.268 54.840 -0.586 0.000 0.751 377 L CB -0.565 41.029 42.059 -0.775 0.000 0.889 377 L HN 0.243 nan 8.230 nan 0.000 0.432 378 Q N -0.186 119.356 119.800 -0.430 0.000 1.967 378 Q HA -0.224 4.119 4.340 0.004 0.000 0.210 378 Q C 1.225 177.103 176.000 -0.203 0.000 1.005 378 Q CA 1.393 57.077 55.803 -0.198 0.000 0.862 378 Q CB -0.164 28.496 28.738 -0.131 0.000 0.939 378 Q HN 0.149 nan 8.270 nan 0.000 0.417 382 I N 1.181 121.877 120.570 0.209 0.000 2.226 382 I HA -0.285 3.887 4.170 0.004 0.000 0.245 382 I C 2.191 178.406 176.117 0.163 0.000 1.100 382 I CA 1.373 62.762 61.300 0.148 0.000 1.374 382 I CB -0.605 37.465 38.000 0.117 0.000 1.057 382 I HN -0.198 nan 8.210 nan 0.000 0.413 383 L N 0.092 121.415 121.223 0.167 0.000 2.141 383 L HA -0.182 4.161 4.340 0.004 0.000 0.209 383 L C 2.729 179.721 176.870 0.204 0.000 1.094 383 L CA 1.093 56.041 54.840 0.181 0.000 0.763 383 L CB -0.493 41.665 42.059 0.165 0.000 0.908 383 L HN 0.207 nan 8.230 nan 0.000 0.437 384 R N 0.636 121.307 120.500 0.286 0.000 2.066 384 R HA -0.152 4.191 4.340 0.004 0.000 0.232 384 R C 2.323 178.766 176.300 0.239 0.000 1.131 384 R CA 1.389 57.695 56.100 0.344 0.000 0.955 384 R CB -0.020 30.476 30.300 0.327 0.000 0.851 384 R HN 0.148 nan 8.270 nan 0.000 0.432 385 K N 0.253 120.741 120.400 0.147 0.000 2.034 385 K HA -0.216 4.106 4.320 0.004 0.000 0.214 385 K C 2.132 178.778 176.600 0.077 0.000 1.051 385 K CA 2.081 58.407 56.287 0.065 0.000 0.931 385 K CB -0.434 32.086 32.500 0.032 0.000 0.715 385 K HN 0.347 nan 8.250 nan 0.000 0.446 386 I N 0.307 120.918 120.570 0.068 0.000 2.315 386 I HA -0.208 3.965 4.170 0.004 0.000 0.248 386 I C 1.813 177.894 176.117 -0.061 0.000 1.117 386 I CA 1.401 62.702 61.300 0.001 0.000 1.404 386 I CB 0.044 38.050 38.000 0.010 0.000 1.071 386 I HN 0.120 nan 8.210 nan 0.000 0.419 387 I N 0.306 120.868 120.570 -0.013 0.000 2.761 387 I HA -0.212 3.961 4.170 0.004 0.000 0.261 387 I C 2.430 178.559 176.117 0.019 0.000 1.198 387 I CA 0.537 61.800 61.300 -0.061 0.000 1.482 387 I CB -0.980 36.980 38.000 -0.066 0.000 1.100 387 I HN 0.373 nan 8.210 nan 0.000 0.445 388 H N 1.891 120.963 119.070 0.004 0.000 2.272 388 H HA -0.144 4.415 4.556 0.005 0.000 0.289 388 H C -1.017 174.302 175.328 -0.015 0.000 1.100 388 H CA 1.908 57.963 56.048 0.012 0.000 1.209 388 H CB -1.224 28.540 29.762 0.004 0.000 1.348 388 H HN 0.226 nan 8.280 nan 0.000 0.481 392 E N -0.548 119.647 120.200 -0.010 0.000 2.021 392 E HA -0.167 4.185 4.350 0.004 0.000 0.200 392 E C 2.419 179.027 176.600 0.013 0.000 1.015 392 E CA 1.930 58.334 56.400 0.007 0.000 0.824 392 E CB -0.129 29.575 29.700 0.007 0.000 0.762 392 E HN 0.541 nan 8.360 nan 0.000 0.454 393 I N 1.257 121.832 120.570 0.007 0.000 2.127 393 I HA -0.288 3.884 4.170 0.004 0.000 0.241 393 I C 2.065 178.189 176.117 0.012 0.000 1.075 393 I CA 1.152 62.457 61.300 0.009 0.000 1.334 393 I CB -0.420 37.584 38.000 0.007 0.000 1.040 393 I HN 0.054 nan 8.210 nan 0.000 0.405 394 D N 1.279 121.684 120.400 0.007 0.000 2.133 394 D HA -0.078 4.565 4.640 0.004 0.000 0.195 394 D C 1.289 177.607 176.300 0.030 0.000 0.997 394 D CA 1.256 55.264 54.000 0.013 0.000 0.840 394 D CB -0.289 40.503 40.800 -0.014 0.000 0.947 394 D HN 0.369 nan 8.370 nan 0.000 0.452 398 F N 2.175 122.086 119.950 -0.066 0.000 2.134 398 F HA -0.015 4.515 4.527 0.004 0.000 0.299 398 F C 1.873 177.625 175.800 -0.079 0.000 1.097 398 F CA 1.354 59.315 58.000 -0.065 0.000 1.264 398 F CB 0.142 39.102 39.000 -0.067 0.000 1.001 398 F HN 0.004 nan 8.300 nan 0.000 0.479 399 L N -0.309 120.915 121.223 0.002 0.000 2.109 399 L HA -0.168 4.175 4.340 0.004 0.000 0.207 399 L C 2.265 179.052 176.870 -0.138 0.000 1.086 399 L CA 1.363 56.144 54.840 -0.099 0.000 0.760 399 L CB -0.374 41.636 42.059 -0.081 0.000 0.910 399 L HN 0.194 nan 8.230 nan 0.000 0.437 400 I N -0.102 120.397 120.570 -0.118 0.000 2.202 400 I HA -0.292 3.881 4.170 0.004 0.000 0.242 400 I C 2.028 178.066 176.117 -0.131 0.000 1.091 400 I CA 1.057 62.283 61.300 -0.124 0.000 1.368 400 I CB -0.469 37.441 38.000 -0.151 0.000 1.058 400 I HN 0.271 nan 8.210 nan 0.000 0.410 401 N N 0.891 119.500 118.700 -0.152 0.000 2.272 401 N HA -0.178 4.565 4.740 0.004 0.000 0.185 401 N C 1.637 177.032 175.510 -0.192 0.000 1.014 401 N CA 1.212 54.170 53.050 -0.153 0.000 0.870 401 N CB -0.197 38.201 38.487 -0.149 0.000 0.975 401 N HN 0.343 nan 8.380 nan 0.000 0.433 402 K N -0.101 120.133 120.400 -0.275 0.000 2.400 402 K HA 0.200 4.522 4.320 0.004 0.000 0.194 402 K C 1.322 177.837 176.600 -0.142 0.000 1.033 402 K CA 0.094 56.224 56.287 -0.261 0.000 1.021 402 K CB 0.295 32.545 32.500 -0.418 0.000 0.808 402 K HN 0.155 nan 8.250 nan 0.000 0.505 403 L N 0.343 121.500 121.223 -0.111 0.000 2.477 403 L HA 0.136 4.478 4.340 0.004 0.000 0.220 403 L C 1.119 177.966 176.870 -0.039 0.000 1.106 403 L CA -0.259 54.548 54.840 -0.055 0.000 0.851 403 L CB 0.041 42.076 42.059 -0.039 0.000 0.994 403 L HN 0.016 nan 8.230 nan 0.000 0.462 407 K N 0.350 120.772 120.400 0.037 0.000 2.399 407 K HA 0.557 4.879 4.320 0.004 0.000 0.247 407 K C 1.911 178.548 176.600 0.061 0.000 1.036 407 K CA -0.130 56.183 56.287 0.044 0.000 0.977 407 K CB 0.256 32.782 32.500 0.044 0.000 1.272 407 K HN 0.851 nan 8.250 nan 0.000 0.501 408 T N -1.441 113.152 114.554 0.065 0.000 2.622 408 T HA -0.186 4.166 4.350 0.004 0.000 0.266 408 T C 1.551 176.317 174.700 0.111 0.000 1.047 408 T CA 1.535 63.682 62.100 0.079 0.000 1.159 408 T CB -0.337 68.572 68.868 0.068 0.000 0.863 408 T HN 0.362 nan 8.240 nan 0.000 0.422 409 N N 1.680 120.447 118.700 0.112 0.000 2.244 409 N HA -0.082 4.661 4.740 0.004 0.000 0.183 409 N C 1.362 177.000 175.510 0.213 0.000 1.016 409 N CA 1.506 54.654 53.050 0.164 0.000 0.866 409 N CB -0.448 38.109 38.487 0.117 0.000 0.980 409 N HN 0.520 nan 8.380 nan 0.000 0.430 410 D N 0.179 120.664 120.400 0.141 0.000 2.317 410 D HA -0.091 4.552 4.640 0.004 0.000 0.211 410 D C 1.311 177.691 176.300 0.134 0.000 0.966 410 D CA 0.512 54.589 54.000 0.129 0.000 0.876 410 D CB -0.182 40.662 40.800 0.072 0.000 0.927 410 D HN 0.217 nan 8.370 nan 0.000 0.519 411 D N -0.947 119.536 120.400 0.138 0.000 2.183 411 D HA -0.133 4.510 4.640 0.004 0.000 0.203 411 D C 1.424 177.814 176.300 0.149 0.000 0.969 411 D CA 0.562 54.629 54.000 0.112 0.000 0.842 411 D CB 0.049 40.907 40.800 0.097 0.000 0.957 411 D HN 0.170 nan 8.370 nan 0.000 0.484 412 F N -0.943 119.031 119.950 0.040 0.000 2.315 412 F HA 0.130 4.660 4.527 0.004 0.000 0.284 412 F C 1.860 177.645 175.800 -0.024 0.000 1.049 412 F CA 0.358 58.342 58.000 -0.028 0.000 1.323 412 F CB -0.490 38.447 39.000 -0.104 0.000 1.113 412 F HN -0.190 nan 8.300 nan 0.000 0.544 413 F N 1.423 121.431 119.950 0.097 0.000 2.046 413 F HA -0.139 4.391 4.527 0.004 0.000 0.297 413 F C 1.664 177.405 175.800 -0.098 0.000 1.123 413 F CA 1.612 59.617 58.000 0.010 0.000 1.199 413 F CB -0.800 38.252 39.000 0.088 0.000 0.972 413 F HN -0.057 nan 8.300 nan 0.000 0.474 417 K N 0.000 120.330 120.400 -0.117 0.000 2.780 417 K HA 0.000 4.323 4.320 0.004 0.000 0.191 417 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 417 K CB 0.000 32.472 32.500 -0.046 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543