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 3n4l_1_C DATA FIRST_RESID 4 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTQGKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGX XXXXXXXXXX ASVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VcWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVEDVXXSQD DcYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL DMEDcGYN 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.524 174.600 -0.126 0.000 1.055 4 S CA 0.000 58.026 58.200 -0.291 0.000 1.107 4 S CB 0.000 63.124 63.200 -0.127 0.000 0.593 5 F N 0.029 120.018 119.950 0.065 0.000 2.780 5 F HA 0.153 4.682 4.527 0.003 0.000 0.299 5 F C 2.139 177.977 175.800 0.064 0.000 1.146 5 F CA -0.138 57.908 58.000 0.077 0.000 1.428 5 F CB -0.346 38.712 39.000 0.096 0.000 1.115 5 F HN 0.452 nan 8.300 nan 0.000 0.583 6 V N 0.899 120.926 119.914 0.188 0.000 2.490 6 V HA -0.238 3.884 4.120 0.003 0.000 0.250 6 V C 1.980 178.143 176.094 0.116 0.000 1.061 6 V CA 1.951 64.323 62.300 0.122 0.000 1.064 6 V CB -0.278 31.586 31.823 0.068 0.000 0.670 6 V HN 0.346 nan 8.190 nan 0.000 0.461 7 E N -0.703 119.566 120.200 0.114 0.000 2.333 7 E HA -0.210 4.142 4.350 0.003 0.000 0.198 7 E C 1.835 178.521 176.600 0.143 0.000 1.007 7 E CA 1.236 57.693 56.400 0.095 0.000 0.845 7 E CB -0.186 29.550 29.700 0.061 0.000 0.766 7 E HN 0.589 nan 8.360 nan 0.000 0.507 8 M N 0.646 120.351 119.600 0.176 0.000 2.421 8 M HA 0.094 4.576 4.480 0.003 0.000 0.258 8 M C 0.410 176.793 176.300 0.138 0.000 1.122 8 M CA -0.065 55.341 55.300 0.175 0.000 1.078 8 M CB 1.067 33.776 32.600 0.181 0.000 1.380 8 M HN -0.186 nan 8.290 nan 0.000 0.499 9 V N 2.434 122.422 119.914 0.122 0.000 2.788 9 V HA -0.112 4.010 4.120 0.003 0.000 0.307 9 V C 0.588 176.720 176.094 0.062 0.000 1.069 9 V CA 0.807 63.153 62.300 0.077 0.000 1.173 9 V CB 0.272 32.131 31.823 0.060 0.000 0.925 9 V HN 0.623 nan 8.190 nan 0.000 0.492 10 D N 2.761 123.180 120.400 0.032 0.000 2.800 10 D HA -0.183 4.459 4.640 0.003 0.000 0.232 10 D C 0.834 177.125 176.300 -0.015 0.000 1.137 10 D CA 1.063 55.070 54.000 0.012 0.000 0.718 10 D CB -0.843 39.965 40.800 0.013 0.000 1.084 10 D HN 0.877 nan 8.370 nan 0.000 0.432 11 N N -0.201 118.493 118.700 -0.009 0.000 2.280 11 N HA 0.068 4.810 4.740 0.003 0.000 0.192 11 N C 0.356 175.818 175.510 -0.081 0.000 1.109 11 N CA 0.067 53.082 53.050 -0.059 0.000 0.855 11 N CB 0.031 38.532 38.487 0.023 0.000 0.974 11 N HN 0.395 nan 8.380 nan 0.000 0.482 12 L N 0.402 121.589 121.223 -0.061 0.000 2.325 12 L HA 0.576 4.918 4.340 0.003 0.000 0.278 12 L C 0.288 177.062 176.870 -0.161 0.000 1.023 12 L CA -0.843 53.941 54.840 -0.094 0.000 0.811 12 L CB 1.464 43.538 42.059 0.024 0.000 1.249 12 L HN -0.103 nan 8.230 nan 0.000 0.431 13 R N 0.991 121.228 120.500 -0.439 0.000 2.855 13 R HA 0.880 5.222 4.340 0.003 0.000 0.266 13 R C -0.705 175.105 176.300 -0.817 0.000 1.034 13 R CA -0.968 54.833 56.100 -0.499 0.000 0.944 13 R CB 2.205 32.266 30.300 -0.397 0.000 1.219 13 R HN 0.827 nan 8.270 nan 0.000 0.474 14 G N 0.580 109.122 108.800 -0.431 0.000 2.387 14 G HA2 0.254 4.215 3.960 0.003 0.000 0.294 14 G HA3 0.254 4.215 3.960 0.003 0.000 0.294 14 G C -1.536 173.323 174.900 -0.068 0.000 1.509 14 G CA -0.799 44.200 45.100 -0.167 0.000 0.806 14 G HN 0.208 nan 8.290 nan 0.000 0.546 15 K N 0.469 120.905 120.400 0.059 0.000 2.144 15 K HA 0.492 4.814 4.320 0.003 0.000 0.270 15 K C 0.674 177.243 176.600 -0.051 0.000 1.005 15 K CA -0.329 55.957 56.287 -0.002 0.000 0.932 15 K CB 1.547 34.058 32.500 0.018 0.000 1.021 15 K HN 0.540 nan 8.250 nan 0.000 0.462 16 S N 1.340 117.008 115.700 -0.052 0.000 2.509 16 S HA 0.150 4.622 4.470 0.003 0.000 0.287 16 S C 1.022 175.618 174.600 -0.006 0.000 1.248 16 S CA 0.819 58.992 58.200 -0.045 0.000 1.089 16 S CB -0.458 62.734 63.200 -0.013 0.000 0.900 16 S HN 0.864 nan 8.310 nan 0.000 0.496 17 G N 4.064 112.869 108.800 0.008 0.000 2.159 17 G HA2 -0.216 3.746 3.960 0.003 0.000 0.256 17 G HA3 -0.216 3.746 3.960 0.003 0.000 0.256 17 G C 0.283 175.221 174.900 0.062 0.000 0.977 17 G CA 0.514 45.641 45.100 0.045 0.000 0.652 17 G HN 0.786 nan 8.290 nan 0.000 0.531 18 Q N -0.145 119.700 119.800 0.075 0.000 2.135 18 Q HA 0.473 4.815 4.340 0.003 0.000 0.231 18 Q C 1.017 177.177 176.000 0.265 0.000 0.817 18 Q CA -0.059 55.848 55.803 0.173 0.000 1.073 18 Q CB 1.409 30.237 28.738 0.149 0.000 1.176 18 Q HN 1.713 nan 8.270 nan 0.000 0.478 19 G N 1.204 110.078 108.800 0.124 0.000 2.757 19 G HA2 -0.279 3.683 3.960 0.003 0.000 0.686 19 G HA3 -0.279 3.683 3.960 0.003 0.000 0.686 19 G C -0.941 174.005 174.900 0.076 0.000 1.452 19 G CA -0.813 44.365 45.100 0.130 0.000 0.922 19 G HN 0.202 nan 8.290 nan 0.000 0.588 20 Y N 0.006 120.292 120.300 -0.025 0.000 2.304 20 Y HA 0.601 5.153 4.550 0.003 0.000 0.327 20 Y C 0.948 176.790 175.900 -0.097 0.000 1.209 20 Y CA 0.164 58.203 58.100 -0.102 0.000 1.299 20 Y CB 0.960 39.349 38.460 -0.119 0.000 1.249 20 Y HN 0.752 nan 8.280 nan 0.000 0.519 21 Y N -0.958 119.384 120.300 0.070 0.000 2.545 21 Y HA 0.772 5.324 4.550 0.003 0.000 0.348 21 Y C -1.411 174.500 175.900 0.019 0.000 1.002 21 Y CA -1.670 56.427 58.100 -0.004 0.000 1.039 21 Y CB 0.757 39.242 38.460 0.041 0.000 1.271 21 Y HN 0.434 nan 8.280 nan 0.000 0.467 22 V N 1.893 121.883 119.914 0.126 0.000 2.769 22 V HA 0.384 4.506 4.120 0.003 0.000 0.312 22 V C -0.575 175.599 176.094 0.133 0.000 1.058 22 V CA -0.810 61.530 62.300 0.066 0.000 0.952 22 V CB 1.773 33.589 31.823 -0.013 0.000 1.019 22 V HN 0.970 nan 8.190 nan 0.000 0.445 23 E N 5.040 125.305 120.200 0.108 0.000 2.313 23 E HA 0.544 4.896 4.350 0.003 0.000 0.276 23 E C -0.843 175.799 176.600 0.069 0.000 1.031 23 E CA -0.300 56.167 56.400 0.111 0.000 0.857 23 E CB 0.958 30.724 29.700 0.110 0.000 1.040 23 E HN 0.667 nan 8.360 nan 0.000 0.408 24 M N 1.945 121.580 119.600 0.059 0.000 2.618 24 M HA 0.360 4.842 4.480 0.003 0.000 0.281 24 M C -0.766 175.561 176.300 0.046 0.000 1.267 24 M CA -1.004 54.314 55.300 0.029 0.000 0.845 24 M CB 2.456 35.042 32.600 -0.023 0.000 1.732 24 M HN 0.588 nan 8.290 nan 0.000 0.461 25 T N -1.074 113.505 114.554 0.041 0.000 2.893 25 T HA 0.826 5.178 4.350 0.003 0.000 0.291 25 T C -1.168 173.552 174.700 0.034 0.000 1.028 25 T CA -0.773 61.350 62.100 0.038 0.000 0.995 25 T CB 1.816 70.711 68.868 0.046 0.000 1.051 25 T HN 0.445 nan 8.240 nan 0.000 0.470 26 V N 2.160 122.075 119.914 0.002 0.000 2.577 26 V HA 0.798 4.920 4.120 0.003 0.000 0.303 26 V C 0.845 176.966 176.094 0.044 0.000 1.042 26 V CA 0.617 62.892 62.300 -0.042 0.000 0.872 26 V CB 0.879 32.518 31.823 -0.306 0.000 0.998 26 V HN 1.684 nan 8.190 nan 0.000 0.423 27 G N 4.898 113.766 108.800 0.112 0.000 2.796 27 G HA2 -0.058 3.903 3.960 0.003 0.000 0.226 27 G HA3 -0.058 3.903 3.960 0.003 0.000 0.226 27 G C -0.363 174.610 174.900 0.121 0.000 1.381 27 G CA -0.192 45.013 45.100 0.175 0.000 0.867 27 G HN 1.154 nan 8.290 nan 0.000 0.552 28 S N 1.829 117.599 115.700 0.116 0.000 2.677 28 S HA 0.676 5.148 4.470 0.003 0.000 0.283 28 S C -2.503 172.140 174.600 0.072 0.000 1.159 28 S CA -0.615 57.634 58.200 0.082 0.000 1.001 28 S CB 2.840 66.084 63.200 0.073 0.000 1.032 28 S HN 0.838 nan 8.310 nan 0.000 0.487 29 P HA 0.251 nan 4.420 nan 0.000 0.268 29 P C -2.919 174.414 177.300 0.056 0.000 1.205 29 P CA -1.313 61.815 63.100 0.047 0.000 0.771 29 P CB -0.681 31.038 31.700 0.033 0.000 0.858 30 P HA 0.258 nan 4.420 nan 0.000 0.282 30 P C -0.557 176.771 177.300 0.046 0.000 1.274 30 P CA 0.010 63.143 63.100 0.055 0.000 0.770 30 P CB 0.391 32.121 31.700 0.050 0.000 0.867 31 Q N 1.271 121.101 119.800 0.051 0.000 2.267 31 Q HA 0.288 4.630 4.340 0.003 0.000 0.255 31 Q C -0.028 175.988 176.000 0.026 0.000 0.923 31 Q CA -0.061 55.764 55.803 0.037 0.000 0.925 31 Q CB 0.483 29.256 28.738 0.058 0.000 1.195 31 Q HN 0.342 nan 8.270 nan 0.000 0.417 32 T N 4.088 118.657 114.554 0.026 0.000 2.737 32 T HA 0.359 4.711 4.350 0.003 0.000 0.296 32 T C -0.301 174.419 174.700 0.033 0.000 0.922 32 T CA -0.088 62.032 62.100 0.034 0.000 1.079 32 T CB -0.012 68.878 68.868 0.037 0.000 0.892 32 T HN 0.307 nan 8.240 nan 0.000 0.514 33 L N 3.589 124.838 121.223 0.043 0.000 2.354 33 L HA 0.538 4.880 4.340 0.003 0.000 0.264 33 L C -0.117 176.801 176.870 0.080 0.000 1.008 33 L CA -1.286 53.587 54.840 0.054 0.000 0.819 33 L CB 1.878 43.963 42.059 0.044 0.000 1.339 33 L HN 0.384 nan 8.230 nan 0.000 0.420 34 N N 2.335 121.083 118.700 0.080 0.000 2.426 34 N HA 0.456 5.198 4.740 0.003 0.000 0.257 34 N C -1.022 174.582 175.510 0.156 0.000 1.002 34 N CA -0.306 52.806 53.050 0.104 0.000 0.942 34 N CB 1.139 39.571 38.487 -0.092 0.000 1.112 34 N HN 0.258 nan 8.380 nan 0.000 0.499 35 I N 2.398 123.066 120.570 0.163 0.000 2.378 35 I HA 0.327 4.499 4.170 0.003 0.000 0.291 35 I C 0.305 176.424 176.117 0.004 0.000 0.992 35 I CA -0.866 60.495 61.300 0.103 0.000 1.154 35 I CB 1.336 39.394 38.000 0.097 0.000 1.315 35 I HN 0.322 nan 8.210 nan 0.000 0.448 36 L N 6.800 127.883 121.223 -0.233 0.000 2.371 36 L HA 0.444 4.786 4.340 0.003 0.000 0.272 36 L C -0.600 176.115 176.870 -0.259 0.000 1.124 36 L CA -0.422 54.160 54.840 -0.430 0.000 0.816 36 L CB 1.359 42.703 42.059 -1.192 0.000 1.129 36 L HN 0.285 nan 8.230 nan 0.000 0.448 37 V N 4.149 123.956 119.914 -0.178 0.000 2.320 37 V HA 0.191 4.313 4.120 0.003 0.000 0.265 37 V C -0.545 175.457 176.094 -0.153 0.000 1.048 37 V CA -0.254 61.950 62.300 -0.160 0.000 0.865 37 V CB 0.846 32.584 31.823 -0.142 0.000 1.043 37 V HN 0.680 nan 8.190 nan 0.000 0.474 38 D N 3.182 123.496 120.400 -0.144 0.000 2.461 38 D HA 0.260 4.902 4.640 0.003 0.000 0.240 38 D C 1.239 177.504 176.300 -0.059 0.000 1.094 38 D CA -0.200 53.753 54.000 -0.079 0.000 0.868 38 D CB 1.710 42.490 40.800 -0.033 0.000 1.062 38 D HN 0.579 nan 8.370 nan 0.000 0.530 39 T N -0.106 114.413 114.554 -0.058 0.000 3.148 39 T HA 0.129 4.481 4.350 0.003 0.000 0.253 39 T C 1.427 176.237 174.700 0.183 0.000 1.134 39 T CA 0.161 62.271 62.100 0.016 0.000 1.051 39 T CB 0.201 69.006 68.868 -0.105 0.000 0.959 39 T HN 0.293 nan 8.240 nan 0.000 0.525 40 G N 0.639 109.528 108.800 0.149 0.000 3.502 40 G HA2 0.467 4.429 3.960 0.003 0.000 0.267 40 G HA3 0.467 4.429 3.960 0.003 0.000 0.267 40 G C 0.106 175.179 174.900 0.289 0.000 1.090 40 G CA 0.096 45.330 45.100 0.222 0.000 0.795 40 G HN 0.773 nan 8.290 nan 0.000 0.535 41 S N -1.567 114.252 115.700 0.198 0.000 2.643 41 S HA 0.606 5.078 4.470 0.003 0.000 0.270 41 S C -0.107 174.542 174.600 0.083 0.000 1.166 41 S CA 0.103 58.404 58.200 0.169 0.000 0.815 41 S CB 1.469 64.863 63.200 0.323 0.000 1.139 41 S HN 0.077 nan 8.310 nan 0.000 0.472 42 S N 0.552 116.295 115.700 0.072 0.000 2.960 42 S HA 0.373 4.845 4.470 0.003 0.000 0.256 42 S C -0.572 174.111 174.600 0.138 0.000 1.017 42 S CA -0.496 57.745 58.200 0.069 0.000 1.144 42 S CB -0.299 62.907 63.200 0.011 0.000 1.109 42 S HN 0.675 nan 8.310 nan 0.000 0.638 43 N N 1.506 120.329 118.700 0.205 0.000 2.430 43 N HA 0.427 5.169 4.740 0.003 0.000 0.292 43 N C -1.140 174.574 175.510 0.341 0.000 1.051 43 N CA -0.427 52.790 53.050 0.277 0.000 0.917 43 N CB 0.802 39.503 38.487 0.357 0.000 1.164 43 N HN 0.318 nan 8.380 nan 0.000 0.484 44 F N 2.120 122.145 119.950 0.125 0.000 2.472 44 F HA 0.498 5.026 4.527 0.003 0.000 0.364 44 F C -0.075 175.730 175.800 0.009 0.000 1.090 44 F CA -0.646 57.380 58.000 0.043 0.000 1.188 44 F CB 0.318 39.334 39.000 0.026 0.000 1.105 44 F HN 0.421 nan 8.300 nan 0.000 0.536 45 A N 6.170 128.901 122.820 -0.148 0.000 2.449 45 A HA 0.711 5.033 4.320 0.003 0.000 0.302 45 A C -1.354 175.918 177.584 -0.520 0.000 1.048 45 A CA -0.519 51.208 52.037 -0.516 0.000 0.708 45 A CB 1.700 20.179 19.000 -0.868 0.000 1.274 45 A HN 0.896 nan 8.150 nan 0.000 0.410 46 V N -0.221 119.390 119.914 -0.505 0.000 2.789 46 V HA 0.917 5.039 4.120 0.003 0.000 0.311 46 V C 0.416 176.468 176.094 -0.070 0.000 1.073 46 V CA -0.225 61.923 62.300 -0.254 0.000 0.921 46 V CB 1.197 32.808 31.823 -0.353 0.000 1.009 46 V HN 1.742 nan 8.190 nan 0.000 0.426 47 G N 1.911 110.787 108.800 0.127 0.000 2.321 47 G HA2 0.496 4.458 3.960 0.003 0.000 0.237 47 G HA3 0.496 4.458 3.960 0.003 0.000 0.237 47 G C 0.542 175.524 174.900 0.136 0.000 1.282 47 G CA 0.227 45.421 45.100 0.157 0.000 0.886 47 G HN 2.098 nan 8.290 nan 0.000 0.528 48 A N 0.999 123.855 122.820 0.060 0.000 2.630 48 A HA 0.783 5.105 4.320 0.003 0.000 0.287 48 A C 0.520 178.014 177.584 -0.151 0.000 1.040 48 A CA 0.881 52.958 52.037 0.066 0.000 0.971 48 A CB 0.083 19.104 19.000 0.036 0.000 1.241 48 A HN 2.170 nan 8.150 nan 0.000 0.558 49 A N 0.286 122.820 122.820 -0.478 0.000 2.599 49 A HA 0.712 5.034 4.320 0.003 0.000 0.294 49 A C -3.334 173.711 177.584 -0.898 0.000 1.055 49 A CA -1.072 50.497 52.037 -0.779 0.000 0.683 49 A CB 0.617 19.427 19.000 -0.316 0.000 1.278 49 A HN 0.028 nan 8.150 nan 0.000 0.412 50 P HA 0.281 nan 4.420 nan 0.000 0.269 50 P C -0.886 176.292 177.300 -0.203 0.000 1.217 50 P CA 0.504 63.340 63.100 -0.440 0.000 0.783 50 P CB 0.385 31.959 31.700 -0.209 0.000 0.898 51 H N 1.136 120.050 119.070 -0.261 0.000 3.086 51 H HA 0.169 4.727 4.556 0.003 0.000 0.353 51 H C -2.139 173.040 175.328 -0.249 0.000 1.134 51 H CA -1.354 54.537 56.048 -0.261 0.000 1.248 51 H CB 1.843 31.398 29.762 -0.345 0.000 1.878 51 H HN 0.063 nan 8.280 nan 0.000 0.527 52 P HA -0.148 nan 4.420 nan 0.000 0.217 52 P C 1.158 178.447 177.300 -0.018 0.000 1.158 52 P CA 1.701 64.588 63.100 -0.355 0.000 0.887 52 P CB -0.068 31.265 31.700 -0.611 0.000 0.792 53 F N -2.295 117.715 119.950 0.099 0.000 2.789 53 F HA 0.112 4.641 4.527 0.003 0.000 0.300 53 F C 1.167 176.751 175.800 -0.360 0.000 1.132 53 F CA -0.703 57.242 58.000 -0.092 0.000 1.404 53 F CB -0.054 38.928 39.000 -0.029 0.000 1.114 53 F HN -0.167 nan 8.300 nan 0.000 0.584 54 L N 1.037 122.156 121.223 -0.174 0.000 2.331 54 L HA 0.105 4.447 4.340 0.003 0.000 0.278 54 L C 1.277 178.012 176.870 -0.226 0.000 1.106 54 L CA -0.329 54.306 54.840 -0.342 0.000 0.824 54 L CB 0.688 42.522 42.059 -0.374 0.000 1.142 54 L HN 0.136 nan 8.230 nan 0.000 0.443 55 H N 3.904 122.932 119.070 -0.070 0.000 2.544 55 H HA 0.133 4.691 4.556 0.003 0.000 0.269 55 H C 0.121 175.440 175.328 -0.016 0.000 0.970 55 H CA 0.331 56.356 56.048 -0.038 0.000 1.219 55 H CB 0.348 30.074 29.762 -0.060 0.000 1.421 55 H HN 0.563 nan 8.280 nan 0.000 0.555 56 R N -1.111 119.447 120.500 0.096 0.000 2.828 56 R HA 0.305 4.646 4.340 0.003 0.000 0.280 56 R C -2.021 174.339 176.300 0.100 0.000 1.020 56 R CA -0.983 55.139 56.100 0.036 0.000 0.855 56 R CB 1.162 31.460 30.300 -0.002 0.000 1.278 56 R HN 0.013 nan 8.270 nan 0.000 0.495 57 Y N -1.788 118.508 120.300 -0.006 0.000 2.641 57 Y HA 0.484 5.036 4.550 0.003 0.000 0.333 57 Y C -1.735 174.212 175.900 0.078 0.000 1.174 57 Y CA -1.631 56.473 58.100 0.008 0.000 1.057 57 Y CB 0.547 38.987 38.460 -0.033 0.000 1.322 57 Y HN 0.610 nan 8.280 nan 0.000 0.457 58 Y N 3.583 123.973 120.300 0.151 0.000 2.632 58 Y HA 0.234 4.786 4.550 0.003 0.000 0.329 58 Y C -0.474 175.490 175.900 0.106 0.000 1.174 58 Y CA -0.383 57.749 58.100 0.053 0.000 1.469 58 Y CB 0.645 39.110 38.460 0.007 0.000 1.242 58 Y HN 0.695 nan 8.280 nan 0.000 0.540 59 Q N 7.259 127.057 119.800 -0.004 0.000 2.456 59 Q HA 0.293 4.635 4.340 0.003 0.000 0.252 59 Q C 0.784 176.571 176.000 -0.355 0.000 1.042 59 Q CA -0.518 55.196 55.803 -0.148 0.000 0.766 59 Q CB 1.215 29.880 28.738 -0.122 0.000 1.196 59 Q HN 0.762 nan 8.270 nan 0.000 0.504 60 R N 1.106 121.195 120.500 -0.684 0.000 2.152 60 R HA -0.185 4.157 4.340 0.003 0.000 0.232 60 R C 2.233 178.215 176.300 -0.530 0.000 1.117 60 R CA 1.449 56.987 56.100 -0.936 0.000 0.981 60 R CB 0.194 29.633 30.300 -1.436 0.000 0.870 60 R HN 0.596 nan 8.270 nan 0.000 0.451 61 Q N 1.032 120.639 119.800 -0.321 0.000 2.119 61 Q HA -0.152 4.190 4.340 0.003 0.000 0.201 61 Q C 1.566 177.516 176.000 -0.085 0.000 0.972 61 Q CA 1.444 57.152 55.803 -0.158 0.000 0.847 61 Q CB -0.369 28.306 28.738 -0.104 0.000 0.903 61 Q HN 0.421 nan 8.270 nan 0.000 0.433 62 L N 1.424 122.597 121.223 -0.083 0.000 2.675 62 L HA 0.211 4.553 4.340 0.003 0.000 0.239 62 L C 0.878 177.755 176.870 0.012 0.000 1.151 62 L CA -0.034 54.788 54.840 -0.029 0.000 0.905 62 L CB -0.177 41.864 42.059 -0.030 0.000 1.057 62 L HN -0.000 nan 8.230 nan 0.000 0.435 63 S N -0.528 115.188 115.700 0.026 0.000 2.552 63 S HA 0.290 4.762 4.470 0.003 0.000 0.314 63 S C 1.011 175.683 174.600 0.120 0.000 1.099 63 S CA -0.588 57.671 58.200 0.097 0.000 1.070 63 S CB 1.511 64.816 63.200 0.174 0.000 0.998 63 S HN 0.277 nan 8.310 nan 0.000 0.474 64 S N 2.877 118.637 115.700 0.101 0.000 2.561 64 S HA 0.007 4.479 4.470 0.003 0.000 0.225 64 S C 1.263 175.926 174.600 0.105 0.000 0.977 64 S CA 0.809 59.064 58.200 0.091 0.000 0.926 64 S CB -0.078 63.160 63.200 0.063 0.000 0.769 64 S HN 0.732 nan 8.310 nan 0.000 0.533 65 T N 0.100 114.736 114.554 0.136 0.000 3.043 65 T HA 0.246 4.598 4.350 0.003 0.000 0.272 65 T C 0.114 174.913 174.700 0.165 0.000 0.990 65 T CA -0.794 61.380 62.100 0.123 0.000 0.897 65 T CB -0.399 68.531 68.868 0.103 0.000 1.111 65 T HN 0.396 nan 8.240 nan 0.000 0.529 66 Y N 2.828 123.180 120.300 0.086 0.000 2.554 66 Y HA 0.406 4.958 4.550 0.003 0.000 0.353 66 Y C 0.230 176.171 175.900 0.069 0.000 1.269 66 Y CA -0.029 58.127 58.100 0.094 0.000 1.494 66 Y CB 0.400 38.894 38.460 0.056 0.000 1.365 66 Y HN 0.177 nan 8.280 nan 0.000 0.664 67 R N 2.677 122.496 120.500 -1.134 0.000 2.560 67 R HA 0.137 4.479 4.340 0.003 0.000 0.267 67 R C -2.115 173.468 176.300 -1.194 0.000 1.150 67 R CA -0.872 54.701 56.100 -0.879 0.000 0.997 67 R CB 1.054 31.154 30.300 -0.333 0.000 1.250 67 R HN 0.638 nan 8.270 nan 0.000 0.433 68 D N 2.830 122.798 120.400 -0.720 0.000 2.264 68 D HA 0.163 4.804 4.640 0.003 0.000 0.250 68 D C 0.338 176.561 176.300 -0.129 0.000 1.113 68 D CA -0.215 53.633 54.000 -0.254 0.000 0.871 68 D CB 1.408 42.230 40.800 0.036 0.000 1.167 68 D HN 0.479 nan 8.370 nan 0.000 0.447 69 L N 3.714 124.909 121.223 -0.047 0.000 2.628 69 L HA 0.138 4.480 4.340 0.003 0.000 0.229 69 L C 0.649 177.530 176.870 0.018 0.000 1.137 69 L CA -0.196 54.638 54.840 -0.011 0.000 0.909 69 L CB -0.202 41.864 42.059 0.012 0.000 1.137 69 L HN 0.534 nan 8.230 nan 0.000 0.470 70 R N 0.281 120.800 120.500 0.031 0.000 2.955 70 R HA -0.248 4.094 4.340 0.003 0.000 0.239 70 R C -0.496 175.830 176.300 0.043 0.000 0.848 70 R CA 0.660 56.786 56.100 0.042 0.000 0.586 70 R CB -2.007 28.312 30.300 0.031 0.000 1.098 70 R HN 0.269 nan 8.270 nan 0.000 0.499 71 K N 0.147 120.582 120.400 0.058 0.000 2.523 71 K HA 0.517 4.838 4.320 0.003 0.000 0.257 71 K C -0.297 176.350 176.600 0.079 0.000 0.932 71 K CA -0.114 56.209 56.287 0.059 0.000 0.812 71 K CB 2.276 34.809 32.500 0.056 0.000 1.326 71 K HN 0.377 nan 8.250 nan 0.000 0.433 72 G N 0.928 109.771 108.800 0.072 0.000 2.462 72 G HA2 0.697 4.659 3.960 0.003 0.000 0.319 72 G HA3 0.697 4.659 3.960 0.003 0.000 0.319 72 G C -1.341 173.617 174.900 0.097 0.000 1.171 72 G CA -0.461 44.691 45.100 0.088 0.000 0.920 72 G HN 0.411 nan 8.290 nan 0.000 0.499 73 V N -0.009 119.980 119.914 0.126 0.000 3.225 73 V HA 0.738 4.860 4.120 0.003 0.000 0.293 73 V C -2.238 173.907 176.094 0.086 0.000 1.405 73 V CA -0.892 61.471 62.300 0.105 0.000 1.038 73 V CB 2.107 34.009 31.823 0.132 0.000 1.123 73 V HN 1.010 nan 8.190 nan 0.000 0.447 74 Y N 3.709 123.856 120.300 -0.254 0.000 2.441 74 Y HA 0.787 5.339 4.550 0.003 0.000 0.334 74 Y C -1.765 173.737 175.900 -0.662 0.000 1.061 74 Y CA -0.561 57.283 58.100 -0.427 0.000 1.032 74 Y CB 2.180 40.493 38.460 -0.244 0.000 1.266 74 Y HN 0.503 nan 8.280 nan 0.000 0.441 75 V N 8.176 127.029 119.914 -1.768 0.000 2.569 75 V HA 0.533 4.655 4.120 0.003 0.000 0.301 75 V C -2.594 172.501 176.094 -1.664 0.000 1.044 75 V CA -1.627 59.699 62.300 -1.622 0.000 0.874 75 V CB 2.219 33.179 31.823 -1.439 0.000 1.002 75 V HN 0.637 nan 8.190 nan 0.000 0.424 76 P HA 0.555 nan 4.420 nan 0.000 0.301 76 P C -1.536 175.346 177.300 -0.696 0.000 1.337 76 P CA -0.430 62.204 63.100 -0.776 0.000 0.889 76 P CB 1.645 33.078 31.700 -0.446 0.000 1.050 77 Y N -0.395 119.834 120.300 -0.118 0.000 2.862 77 Y HA 0.313 4.864 4.550 0.003 0.000 0.347 77 Y C 2.575 178.476 175.900 0.002 0.000 1.234 77 Y CA -0.160 57.930 58.100 -0.017 0.000 1.204 77 Y CB -0.385 38.123 38.460 0.080 0.000 1.464 77 Y HN 0.322 nan 8.280 nan 0.000 0.710 78 T N -1.811 112.869 114.554 0.210 0.000 2.904 78 T HA -0.100 4.252 4.350 0.003 0.000 0.267 78 T C 1.196 175.955 174.700 0.099 0.000 1.059 78 T CA 2.202 64.362 62.100 0.100 0.000 1.137 78 T CB 0.052 68.956 68.868 0.059 0.000 0.879 78 T HN 0.647 nan 8.240 nan 0.000 0.467 79 Q N -0.026 119.860 119.800 0.144 0.000 2.497 79 Q HA 0.486 4.827 4.340 0.003 0.000 0.180 79 Q C 1.326 177.432 176.000 0.177 0.000 0.778 79 Q CA 0.355 56.239 55.803 0.134 0.000 0.803 79 Q CB -0.080 28.728 28.738 0.116 0.000 1.129 79 Q HN 0.533 nan 8.270 nan 0.000 0.597 80 G N 0.921 109.863 108.800 0.238 0.000 2.699 80 G HA2 0.342 4.304 3.960 0.003 0.000 0.246 80 G HA3 0.342 4.304 3.960 0.003 0.000 0.246 80 G C -1.011 174.088 174.900 0.332 0.000 1.219 80 G CA -0.052 45.228 45.100 0.299 0.000 0.866 80 G HN 0.397 nan 8.290 nan 0.000 0.572 81 K N -0.858 119.697 120.400 0.258 0.000 2.555 81 K HA 0.586 4.908 4.320 0.003 0.000 0.279 81 K C -1.302 175.314 176.600 0.027 0.000 0.986 81 K CA -1.142 55.167 56.287 0.037 0.000 0.880 81 K CB 2.163 34.676 32.500 0.022 0.000 1.474 81 K HN 0.827 nan 8.250 nan 0.000 0.433 82 W N 0.572 121.754 121.300 -0.196 0.000 3.167 82 W HA 0.495 5.157 4.660 0.003 0.000 0.324 82 W C -1.495 175.001 176.519 -0.038 0.000 1.230 82 W CA -0.690 56.546 57.345 -0.183 0.000 1.184 82 W CB 1.138 30.299 29.460 -0.499 0.000 1.414 82 W HN 0.871 nan 8.180 nan 0.000 0.551 83 E N 1.640 122.098 120.200 0.429 0.000 2.312 83 E HA 0.885 5.237 4.350 0.003 0.000 0.267 83 E C -0.445 176.449 176.600 0.491 0.000 0.894 83 E CA -0.952 55.702 56.400 0.423 0.000 0.773 83 E CB 2.824 32.678 29.700 0.256 0.000 1.241 83 E HN 0.744 nan 8.360 nan 0.000 0.432 84 G N 0.742 109.813 108.800 0.452 0.000 2.619 84 G HA2 0.396 4.358 3.960 0.003 0.000 0.305 84 G HA3 0.396 4.358 3.960 0.003 0.000 0.305 84 G C -1.526 173.506 174.900 0.220 0.000 1.330 84 G CA -0.868 44.397 45.100 0.275 0.000 0.789 84 G HN 0.493 nan 8.290 nan 0.000 0.487 85 E N 0.006 120.299 120.200 0.155 0.000 2.171 85 E HA 0.528 4.880 4.350 0.003 0.000 0.271 85 E C 0.205 176.900 176.600 0.157 0.000 0.916 85 E CA -0.509 55.976 56.400 0.141 0.000 0.774 85 E CB 2.411 32.179 29.700 0.114 0.000 1.128 85 E HN 0.333 nan 8.360 nan 0.000 0.403 86 L N 1.449 122.761 121.223 0.148 0.000 2.506 86 L HA 0.579 4.921 4.340 0.003 0.000 0.199 86 L C 0.767 177.723 176.870 0.142 0.000 1.178 86 L CA 0.109 55.034 54.840 0.143 0.000 0.868 86 L CB 0.126 42.256 42.059 0.117 0.000 1.451 86 L HN 0.783 nan 8.230 nan 0.000 0.526 87 G N -0.738 108.121 108.800 0.099 0.000 2.465 87 G HA2 0.110 4.072 3.960 0.003 0.000 0.681 87 G HA3 0.110 4.072 3.960 0.003 0.000 0.681 87 G C -0.667 174.274 174.900 0.067 0.000 1.340 87 G CA -0.372 44.742 45.100 0.023 0.000 0.884 87 G HN 0.793 nan 8.290 nan 0.000 0.650 88 T N -1.217 113.332 114.554 -0.007 0.000 2.897 88 T HA 0.850 5.202 4.350 0.003 0.000 0.278 88 T C -0.270 174.495 174.700 0.109 0.000 0.981 88 T CA 0.291 62.431 62.100 0.066 0.000 0.973 88 T CB 2.729 71.619 68.868 0.037 0.000 1.092 88 T HN 0.969 nan 8.240 nan 0.000 0.543 89 D N -1.128 119.368 120.400 0.161 0.000 2.865 89 D HA 0.325 4.967 4.640 0.003 0.000 0.343 89 D C -1.523 174.873 176.300 0.160 0.000 1.372 89 D CA -0.621 53.496 54.000 0.196 0.000 0.862 89 D CB 1.150 42.144 40.800 0.323 0.000 1.425 89 D HN 0.642 nan 8.370 nan 0.000 0.501 90 L N 1.311 122.625 121.223 0.152 0.000 2.287 90 L HA 0.592 4.934 4.340 0.003 0.000 0.287 90 L C -0.304 176.645 176.870 0.131 0.000 1.022 90 L CA -0.835 54.081 54.840 0.126 0.000 0.814 90 L CB 1.669 43.787 42.059 0.098 0.000 1.217 90 L HN 0.065 nan 8.230 nan 0.000 0.420 91 V N 2.163 122.171 119.914 0.156 0.000 2.581 91 V HA 0.616 4.738 4.120 0.003 0.000 0.303 91 V C -0.089 176.088 176.094 0.139 0.000 1.041 91 V CA -0.291 62.107 62.300 0.162 0.000 0.907 91 V CB 2.081 34.053 31.823 0.249 0.000 0.994 91 V HN 0.807 nan 8.190 nan 0.000 0.442 92 S N 2.864 118.618 115.700 0.091 0.000 2.607 92 S HA 0.759 5.231 4.470 0.003 0.000 0.273 92 S C -1.189 173.442 174.600 0.053 0.000 1.148 92 S CA -0.517 57.732 58.200 0.082 0.000 0.833 92 S CB 1.613 64.854 63.200 0.069 0.000 1.130 92 S HN 0.539 nan 8.310 nan 0.000 0.470 93 I N 3.024 123.634 120.570 0.066 0.000 2.521 93 I HA 0.291 4.463 4.170 0.003 0.000 0.277 93 I C -2.078 174.092 176.117 0.088 0.000 1.054 93 I CA -1.998 59.341 61.300 0.065 0.000 1.117 93 I CB 1.733 39.773 38.000 0.068 0.000 1.217 93 I HN 0.385 nan 8.210 nan 0.000 0.469 94 P HA -0.221 nan 4.420 nan 0.000 0.216 94 P C 0.803 178.126 177.300 0.038 0.000 1.167 94 P CA 1.760 64.913 63.100 0.087 0.000 0.933 94 P CB 0.027 31.846 31.700 0.199 0.000 0.793 95 H N -1.268 117.831 119.070 0.049 0.000 2.605 95 H HA 0.381 4.939 4.556 0.003 0.000 0.308 95 H C 1.026 176.394 175.328 0.066 0.000 1.080 95 H CA -0.107 55.973 56.048 0.055 0.000 1.119 95 H CB -0.198 29.594 29.762 0.050 0.000 1.479 95 H HN 0.151 nan 8.280 nan 0.000 0.537 96 G N 1.236 110.123 108.800 0.145 0.000 3.175 96 G HA2 0.305 4.267 3.960 0.003 0.000 0.255 96 G HA3 0.305 4.267 3.960 0.003 0.000 0.255 96 G C -2.528 172.443 174.900 0.119 0.000 1.352 96 G CA -1.377 43.804 45.100 0.135 0.000 1.037 96 G HN -0.077 nan 8.290 nan 0.000 0.556 97 P HA 0.048 nan 4.420 nan 0.000 0.268 97 P C -0.674 176.671 177.300 0.075 0.000 1.208 97 P CA -0.160 63.007 63.100 0.112 0.000 0.777 97 P CB 0.668 32.435 31.700 0.113 0.000 0.875 98 N N 1.754 120.488 118.700 0.057 0.000 2.968 98 N HA 0.294 5.036 4.740 0.003 0.000 0.271 98 N C -0.707 174.826 175.510 0.038 0.000 1.174 98 N CA -0.363 52.710 53.050 0.039 0.000 1.096 98 N CB -0.796 37.705 38.487 0.023 0.000 1.403 98 N HN 0.257 nan 8.380 nan 0.000 0.522 99 V N -1.002 118.936 119.914 0.040 0.000 3.216 99 V HA 0.725 4.847 4.120 0.003 0.000 0.302 99 V C -0.618 175.498 176.094 0.036 0.000 1.286 99 V CA -0.880 61.440 62.300 0.032 0.000 1.048 99 V CB 1.792 33.626 31.823 0.018 0.000 1.081 99 V HN 0.214 nan 8.190 nan 0.000 0.442 100 T N 2.003 116.574 114.554 0.029 0.000 3.050 100 T HA 0.664 5.016 4.350 0.003 0.000 0.310 100 T C -0.420 174.297 174.700 0.029 0.000 0.978 100 T CA -0.211 61.914 62.100 0.043 0.000 1.013 100 T CB 1.135 70.031 68.868 0.047 0.000 1.000 100 T HN 1.539 nan 8.240 nan 0.000 0.447 101 V N 1.377 121.312 119.914 0.036 0.000 2.994 101 V HA 0.770 4.892 4.120 0.003 0.000 0.318 101 V C -0.077 176.051 176.094 0.058 0.000 1.085 101 V CA -1.493 60.810 62.300 0.005 0.000 0.998 101 V CB 1.826 33.593 31.823 -0.093 0.000 1.063 101 V HN 0.819 nan 8.190 nan 0.000 0.447 102 R N 1.588 122.109 120.500 0.036 0.000 2.294 102 R HA 0.801 5.142 4.340 0.003 0.000 0.319 102 R C -0.569 175.780 176.300 0.080 0.000 0.984 102 R CA 0.139 56.281 56.100 0.070 0.000 0.861 102 R CB 1.176 31.503 30.300 0.046 0.000 1.104 102 R HN 1.282 nan 8.270 nan 0.000 0.451 103 A N 3.921 126.834 122.820 0.154 0.000 2.515 103 A HA 0.346 4.668 4.320 0.003 0.000 0.298 103 A C -1.187 176.534 177.584 0.228 0.000 1.059 103 A CA -1.074 51.087 52.037 0.207 0.000 0.698 103 A CB 1.329 20.554 19.000 0.375 0.000 1.289 103 A HN 0.947 nan 8.150 nan 0.000 0.404 104 N N 0.411 119.236 118.700 0.209 0.000 2.411 104 N HA 0.319 5.061 4.740 0.003 0.000 0.261 104 N C -0.895 174.762 175.510 0.244 0.000 1.248 104 N CA 0.763 53.932 53.050 0.197 0.000 0.885 104 N CB 0.323 38.909 38.487 0.165 0.000 1.062 104 N HN 0.512 nan 8.380 nan 0.000 0.471 105 I N 1.667 122.336 120.570 0.164 0.000 2.439 105 I HA 0.299 4.471 4.170 0.003 0.000 0.285 105 I C -0.261 175.887 176.117 0.051 0.000 1.021 105 I CA -0.907 60.411 61.300 0.030 0.000 1.091 105 I CB 1.611 39.603 38.000 -0.013 0.000 1.242 105 I HN 0.513 nan 8.210 nan 0.000 0.439 106 A N 5.620 128.421 122.820 -0.031 0.000 2.410 106 A HA 0.618 4.940 4.320 0.003 0.000 0.292 106 A C 0.546 178.052 177.584 -0.131 0.000 1.232 106 A CA -0.320 51.710 52.037 -0.011 0.000 0.893 106 A CB 0.105 19.131 19.000 0.043 0.000 1.131 106 A HN 0.803 nan 8.150 nan 0.000 0.530 107 A N 4.378 127.214 122.820 0.026 0.000 2.539 107 A HA 0.483 4.805 4.320 0.003 0.000 0.306 107 A C 0.262 177.829 177.584 -0.027 0.000 1.392 107 A CA -0.334 51.725 52.037 0.037 0.000 1.060 107 A CB -0.684 18.365 19.000 0.083 0.000 1.134 107 A HN 0.777 nan 8.150 nan 0.000 0.542 108 I N 2.844 123.326 120.570 -0.146 0.000 2.741 108 I HA -0.039 4.133 4.170 0.003 0.000 0.288 108 I C 1.749 177.888 176.117 0.037 0.000 1.192 108 I CA 0.812 62.059 61.300 -0.088 0.000 1.426 108 I CB 0.869 38.749 38.000 -0.201 0.000 1.367 108 I HN 0.817 nan 8.210 nan 0.000 0.563 109 T N 1.463 116.071 114.554 0.090 0.000 3.018 109 T HA 0.194 4.546 4.350 0.003 0.000 0.246 109 T C 0.276 175.028 174.700 0.087 0.000 1.026 109 T CA -0.176 61.958 62.100 0.056 0.000 1.081 109 T CB 0.096 68.994 68.868 0.050 0.000 0.970 109 T HN 0.715 nan 8.240 nan 0.000 0.475 110 E N 0.840 121.132 120.200 0.153 0.000 2.413 110 E HA 0.637 4.988 4.350 0.003 0.000 0.277 110 E C -1.376 175.371 176.600 0.245 0.000 0.958 110 E CA -1.163 55.345 56.400 0.179 0.000 0.779 110 E CB 1.950 31.724 29.700 0.124 0.000 1.278 110 E HN 0.239 nan 8.360 nan 0.000 0.456 111 S N 0.575 116.437 115.700 0.270 0.000 2.565 111 S HA 0.552 5.024 4.470 0.003 0.000 0.269 111 S C -1.771 172.990 174.600 0.268 0.000 1.153 111 S CA -0.977 57.393 58.200 0.284 0.000 0.835 111 S CB 1.910 65.299 63.200 0.315 0.000 1.122 111 S HN 0.566 nan 8.310 nan 0.000 0.462 112 D N 0.628 121.177 120.400 0.248 0.000 2.620 112 D HA 0.400 5.042 4.640 0.003 0.000 0.252 112 D C -0.681 175.765 176.300 0.243 0.000 1.207 112 D CA -0.385 53.746 54.000 0.217 0.000 0.884 112 D CB 0.883 41.783 40.800 0.167 0.000 1.262 112 D HN 0.728 nan 8.370 nan 0.000 0.552 113 K N 2.089 122.636 120.400 0.245 0.000 3.016 113 K HA -0.268 4.053 4.320 0.003 0.000 0.262 113 K C 0.312 177.067 176.600 0.258 0.000 1.043 113 K CA 0.538 56.968 56.287 0.238 0.000 0.761 113 K CB -1.501 31.111 32.500 0.187 0.000 1.230 113 K HN 0.405 nan 8.250 nan 0.000 0.485 114 F N 0.554 120.541 119.950 0.062 0.000 2.287 114 F HA 0.225 4.754 4.527 0.003 0.000 0.276 114 F C 0.791 176.506 175.800 -0.143 0.000 1.047 114 F CA 0.040 57.992 58.000 -0.079 0.000 1.194 114 F CB 0.171 39.042 39.000 -0.215 0.000 1.118 114 F HN -0.046 nan 8.300 nan 0.000 0.556 115 F N 2.449 122.348 119.950 -0.086 0.000 2.572 115 F HA 0.158 4.687 4.527 0.003 0.000 0.370 115 F C 0.173 175.894 175.800 -0.133 0.000 1.103 115 F CA 0.066 57.863 58.000 -0.338 0.000 1.286 115 F CB -0.061 38.715 39.000 -0.373 0.000 1.105 115 F HN -0.192 nan 8.300 nan 0.000 0.583 116 I N 2.841 123.239 120.570 -0.288 0.000 2.377 116 I HA 0.146 4.318 4.170 0.003 0.000 0.293 116 I C 0.082 175.902 176.117 -0.496 0.000 0.987 116 I CA -1.086 60.048 61.300 -0.276 0.000 1.185 116 I CB 1.127 38.964 38.000 -0.271 0.000 1.341 116 I HN 0.494 nan 8.210 nan 0.000 0.455 117 N N 4.827 122.972 118.700 -0.926 0.000 2.386 117 N HA -0.038 4.704 4.740 0.003 0.000 0.273 117 N C 0.984 176.154 175.510 -0.566 0.000 1.331 117 N CA 1.384 53.700 53.050 -1.223 0.000 0.891 117 N CB 0.365 38.006 38.487 -1.410 0.000 1.139 117 N HN 0.932 nan 8.380 nan 0.000 0.487 118 G N 2.530 111.075 108.800 -0.426 0.000 2.249 118 G HA2 -0.332 3.630 3.960 0.003 0.000 0.273 118 G HA3 -0.332 3.630 3.960 0.003 0.000 0.273 118 G C 1.114 175.866 174.900 -0.248 0.000 1.036 118 G CA 0.990 45.951 45.100 -0.232 0.000 0.824 118 G HN 0.861 nan 8.290 nan 0.000 0.504 119 S N -0.358 115.088 115.700 -0.423 0.000 2.382 119 S HA -0.125 4.347 4.470 0.003 0.000 0.228 119 S C 1.638 176.030 174.600 -0.347 0.000 1.027 119 S CA 1.549 59.462 58.200 -0.478 0.000 0.991 119 S CB -0.191 62.349 63.200 -1.099 0.000 0.823 119 S HN 1.700 nan 8.310 nan 0.000 0.469 120 N N -0.146 118.342 118.700 -0.353 0.000 2.994 120 N HA -0.115 4.627 4.740 0.003 0.000 0.221 120 N C -0.385 174.879 175.510 -0.411 0.000 0.900 120 N CA 1.507 54.410 53.050 -0.245 0.000 1.008 120 N CB -1.846 36.562 38.487 -0.131 0.000 1.053 120 N HN 0.886 nan 8.380 nan 0.000 0.580 121 W N 0.148 121.189 121.300 -0.432 0.000 2.578 121 W HA 0.726 5.388 4.660 0.003 0.000 0.346 121 W C -0.079 176.366 176.519 -0.123 0.000 1.075 121 W CA -0.519 56.595 57.345 -0.384 0.000 1.233 121 W CB 0.552 29.790 29.460 -0.369 0.000 1.358 121 W HN -0.064 nan 8.180 nan 0.000 0.574 122 E N 1.460 121.895 120.200 0.392 0.000 2.759 122 E HA 0.369 4.721 4.350 0.003 0.000 0.220 122 E C 0.322 177.207 176.600 0.475 0.000 0.974 122 E CA -0.100 56.498 56.400 0.329 0.000 1.148 122 E CB 1.348 31.109 29.700 0.101 0.000 1.059 122 E HN 0.673 nan 8.360 nan 0.000 0.493 123 G N 0.081 109.181 108.800 0.500 0.000 2.559 123 G HA2 0.597 4.559 3.960 0.003 0.000 0.291 123 G HA3 0.597 4.559 3.960 0.003 0.000 0.291 123 G C -1.832 173.111 174.900 0.072 0.000 1.424 123 G CA -0.688 44.567 45.100 0.258 0.000 0.786 123 G HN 0.062 nan 8.290 nan 0.000 0.485 124 I N -0.511 120.101 120.570 0.070 0.000 2.730 124 I HA 0.801 4.972 4.170 0.003 0.000 0.298 124 I C -1.718 174.495 176.117 0.160 0.000 1.089 124 I CA -1.370 59.929 61.300 -0.002 0.000 1.041 124 I CB 2.328 40.376 38.000 0.079 0.000 1.235 124 I HN 0.617 nan 8.210 nan 0.000 0.423 125 L N 6.708 127.959 121.223 0.048 0.000 2.404 125 L HA 0.785 5.127 4.340 0.003 0.000 0.272 125 L C -0.770 176.088 176.870 -0.020 0.000 0.980 125 L CA -0.006 54.846 54.840 0.020 0.000 0.836 125 L CB 1.672 43.579 42.059 -0.253 0.000 1.238 125 L HN 0.582 nan 8.230 nan 0.000 0.408 126 G N 5.056 113.896 108.800 0.067 0.000 2.350 126 G HA2 0.458 4.419 3.960 0.003 0.000 0.306 126 G HA3 0.458 4.419 3.960 0.003 0.000 0.306 126 G C 0.293 175.195 174.900 0.004 0.000 1.094 126 G CA -0.461 44.678 45.100 0.065 0.000 0.953 126 G HN 0.759 nan 8.290 nan 0.000 0.420 127 L N 1.945 123.125 121.223 -0.071 0.000 2.607 127 L HA 0.228 4.570 4.340 0.003 0.000 0.228 127 L C 1.955 178.803 176.870 -0.036 0.000 1.123 127 L CA -0.111 54.634 54.840 -0.157 0.000 0.890 127 L CB -0.093 41.684 42.059 -0.471 0.000 1.103 127 L HN 0.576 nan 8.230 nan 0.000 0.468 128 A N -0.592 122.196 122.820 -0.053 0.000 2.256 128 A HA 0.297 4.619 4.320 0.003 0.000 0.276 128 A C -0.467 176.913 177.584 -0.339 0.000 1.259 128 A CA 0.010 51.867 52.037 -0.300 0.000 0.813 128 A CB 0.005 18.893 19.000 -0.188 0.000 1.200 128 A HN 0.091 nan 8.150 nan 0.000 0.506 129 Y N -2.022 118.151 120.300 -0.211 0.000 2.408 129 Y HA 0.438 4.990 4.550 0.003 0.000 0.324 129 Y C 1.736 177.611 175.900 -0.042 0.000 1.302 129 Y CA 0.224 58.269 58.100 -0.091 0.000 1.384 129 Y CB 0.776 39.184 38.460 -0.087 0.000 1.367 129 Y HN 0.674 nan 8.280 nan 0.000 0.525 130 A N 0.020 122.956 122.820 0.193 0.000 1.883 130 A HA -0.233 4.089 4.320 0.003 0.000 0.217 130 A C 2.012 179.641 177.584 0.075 0.000 1.186 130 A CA 2.053 54.155 52.037 0.109 0.000 0.624 130 A CB -0.825 18.235 19.000 0.100 0.000 0.822 130 A HN 0.944 nan 8.150 nan 0.000 0.444 131 E N -0.324 119.927 120.200 0.085 0.000 2.136 131 E HA -0.251 4.100 4.350 0.003 0.000 0.208 131 E C 1.516 178.140 176.600 0.040 0.000 1.035 131 E CA 1.967 58.402 56.400 0.057 0.000 0.838 131 E CB -0.293 29.449 29.700 0.071 0.000 0.748 131 E HN 0.856 nan 8.360 nan 0.000 0.459 132 I N -2.533 118.038 120.570 0.002 0.000 3.891 132 I HA 0.356 4.528 4.170 0.003 0.000 0.331 132 I C 0.380 176.455 176.117 -0.071 0.000 1.406 132 I CA -0.464 60.789 61.300 -0.078 0.000 1.139 132 I CB 0.600 38.406 38.000 -0.324 0.000 1.056 132 I HN -0.146 nan 8.210 nan 0.000 0.399 133 A N 2.018 124.827 122.820 -0.018 0.000 2.407 133 A HA 0.588 4.910 4.320 0.003 0.000 0.248 133 A C 0.182 177.761 177.584 -0.007 0.000 1.082 133 A CA -0.325 51.715 52.037 0.005 0.000 0.785 133 A CB 0.360 19.386 19.000 0.045 0.000 1.020 133 A HN 0.415 nan 8.150 nan 0.000 0.489 134 R N 2.526 123.016 120.500 -0.016 0.000 2.589 134 R HA 0.371 4.713 4.340 0.003 0.000 0.293 134 R C -2.284 174.025 176.300 0.014 0.000 0.963 134 R CA -1.971 54.108 56.100 -0.035 0.000 0.905 134 R CB 1.202 31.425 30.300 -0.128 0.000 1.144 134 R HN 0.559 nan 8.270 nan 0.000 0.459 135 P HA -0.047 nan 4.420 nan 0.000 0.230 135 P C -0.559 176.747 177.300 0.010 0.000 1.168 135 P CA 0.870 63.975 63.100 0.008 0.000 0.793 135 P CB 0.462 32.175 31.700 0.023 0.000 0.851 136 D N -1.661 118.750 120.400 0.019 0.000 2.626 136 D HA 0.083 4.725 4.640 0.003 0.000 0.278 136 D C -0.032 176.283 176.300 0.025 0.000 1.211 136 D CA -0.767 53.243 54.000 0.018 0.000 0.903 136 D CB -0.025 40.786 40.800 0.017 0.000 1.408 136 D HN -0.263 nan 8.370 nan 0.000 0.454 137 D N -0.509 119.905 120.400 0.023 0.000 2.332 137 D HA -0.050 4.591 4.640 0.003 0.000 0.244 137 D C 0.697 177.019 176.300 0.036 0.000 1.136 137 D CA 0.277 54.296 54.000 0.031 0.000 0.884 137 D CB -0.260 40.556 40.800 0.026 0.000 0.906 137 D HN 0.323 nan 8.370 nan 0.000 0.520 138 S N -0.597 115.124 115.700 0.035 0.000 2.526 138 S HA 0.065 4.537 4.470 0.003 0.000 0.220 138 S C 0.819 175.446 174.600 0.045 0.000 1.017 138 S CA -0.570 57.652 58.200 0.036 0.000 0.930 138 S CB -0.149 63.067 63.200 0.027 0.000 0.856 138 S HN 0.098 nan 8.310 nan 0.000 0.497 139 L N 3.765 125.020 121.223 0.053 0.000 2.505 139 L HA 0.292 4.634 4.340 0.003 0.000 0.279 139 L C 0.395 177.313 176.870 0.081 0.000 1.211 139 L CA 0.150 55.032 54.840 0.071 0.000 1.059 139 L CB -0.502 41.606 42.059 0.083 0.000 1.340 139 L HN 0.322 nan 8.230 nan 0.000 0.447 140 E N 5.884 126.129 120.200 0.075 0.000 2.585 140 E HA 0.027 4.378 4.350 0.003 0.000 0.252 140 E C -2.150 174.513 176.600 0.104 0.000 0.981 140 E CA -1.289 55.156 56.400 0.075 0.000 0.943 140 E CB 0.516 30.247 29.700 0.051 0.000 0.923 140 E HN 0.373 nan 8.360 nan 0.000 0.486 141 P HA 0.007 nan 4.420 nan 0.000 0.277 141 P C 0.092 177.493 177.300 0.169 0.000 1.240 141 P CA -0.344 62.852 63.100 0.159 0.000 0.798 141 P CB 0.461 32.241 31.700 0.133 0.000 0.979 142 F N 2.703 122.683 119.950 0.050 0.000 2.053 142 F HA -0.351 4.177 4.527 0.003 0.000 0.295 142 F C 1.954 177.728 175.800 -0.044 0.000 1.102 142 F CA 1.851 59.828 58.000 -0.038 0.000 1.225 142 F CB -1.044 37.834 39.000 -0.203 0.000 0.961 142 F HN 0.243 nan 8.300 nan 0.000 0.495 143 F N 1.503 121.401 119.950 -0.088 0.000 2.065 143 F HA -0.268 4.261 4.527 0.003 0.000 0.298 143 F C 2.154 177.804 175.800 -0.251 0.000 1.112 143 F CA 2.426 60.278 58.000 -0.246 0.000 1.212 143 F CB -0.851 38.092 39.000 -0.096 0.000 0.975 143 F HN 0.093 nan 8.300 nan 0.000 0.476 144 D N -0.640 119.772 120.400 0.020 0.000 2.123 144 D HA -0.185 4.457 4.640 0.003 0.000 0.196 144 D C 2.409 178.616 176.300 -0.155 0.000 0.992 144 D CA 1.693 55.687 54.000 -0.010 0.000 0.833 144 D CB -0.528 40.311 40.800 0.066 0.000 0.954 144 D HN 0.212 nan 8.370 nan 0.000 0.455 145 S N 0.327 115.902 115.700 -0.209 0.000 2.351 145 S HA -0.159 4.313 4.470 0.003 0.000 0.220 145 S C 1.850 176.231 174.600 -0.366 0.000 1.035 145 S CA 0.589 58.650 58.200 -0.233 0.000 1.031 145 S CB -0.521 62.559 63.200 -0.201 0.000 0.928 145 S HN 0.201 nan 8.310 nan 0.000 0.433 146 L N 1.781 122.612 121.223 -0.653 0.000 2.129 146 L HA -0.094 4.248 4.340 0.003 0.000 0.212 146 L C 2.075 178.644 176.870 -0.501 0.000 1.087 146 L CA 1.511 55.930 54.840 -0.701 0.000 0.757 146 L CB -0.453 40.944 42.059 -1.103 0.000 0.896 146 L HN 0.148 nan 8.230 nan 0.000 0.434 147 V N -1.084 118.554 119.914 -0.459 0.000 2.446 147 V HA -0.187 3.935 4.120 0.003 0.000 0.244 147 V C 2.547 178.528 176.094 -0.189 0.000 1.039 147 V CA 1.671 63.799 62.300 -0.286 0.000 1.045 147 V CB -0.327 31.395 31.823 -0.168 0.000 0.681 147 V HN 0.410 nan 8.190 nan 0.000 0.459 148 K N -0.067 120.233 120.400 -0.167 0.000 2.026 148 K HA -0.209 4.112 4.320 0.003 0.000 0.208 148 K C 2.268 178.781 176.600 -0.144 0.000 1.048 148 K CA 1.689 57.902 56.287 -0.123 0.000 0.929 148 K CB -0.111 32.336 32.500 -0.088 0.000 0.713 148 K HN 0.453 nan 8.250 nan 0.000 0.439 149 Q N -0.333 119.370 119.800 -0.161 0.000 2.123 149 Q HA -0.059 4.283 4.340 0.003 0.000 0.199 149 Q C 0.921 176.813 176.000 -0.180 0.000 0.966 149 Q CA 1.540 57.255 55.803 -0.147 0.000 0.845 149 Q CB 0.148 28.811 28.738 -0.124 0.000 0.907 149 Q HN 0.470 nan 8.270 nan 0.000 0.439 150 T N -3.367 111.065 114.554 -0.204 0.000 2.855 150 T HA 0.216 4.568 4.350 0.003 0.000 0.275 150 T C 0.301 174.828 174.700 -0.288 0.000 1.022 150 T CA -0.512 61.472 62.100 -0.193 0.000 0.977 150 T CB 0.390 69.198 68.868 -0.100 0.000 1.559 150 T HN 0.076 nan 8.240 nan 0.000 0.600 151 H N -1.576 117.473 119.070 -0.035 0.000 2.740 151 H HA 0.445 5.003 4.556 0.003 0.000 0.265 151 H C 0.292 175.623 175.328 0.005 0.000 0.978 151 H CA -0.201 55.841 56.048 -0.010 0.000 1.198 151 H CB 0.229 29.992 29.762 0.002 0.000 1.467 151 H HN 0.218 nan 8.280 nan 0.000 0.511 152 V N 4.129 124.083 119.914 0.068 0.000 2.583 152 V HA -0.073 4.049 4.120 0.003 0.000 0.302 152 V C -1.826 174.307 176.094 0.066 0.000 1.033 152 V CA -0.765 61.571 62.300 0.061 0.000 1.194 152 V CB 0.109 31.912 31.823 -0.033 0.000 0.879 152 V HN 0.201 nan 8.190 nan 0.000 0.482 153 P HA 0.070 nan 4.420 nan 0.000 0.270 153 P C -0.045 177.367 177.300 0.187 0.000 1.223 153 P CA -0.371 62.813 63.100 0.140 0.000 0.785 153 P CB 0.328 32.122 31.700 0.156 0.000 0.923 154 N N 1.509 120.322 118.700 0.189 0.000 2.971 154 N HA 0.241 4.983 4.740 0.003 0.000 0.294 154 N C -1.254 174.428 175.510 0.286 0.000 1.210 154 N CA 0.333 53.562 53.050 0.300 0.000 1.157 154 N CB -1.171 37.456 38.487 0.234 0.000 1.450 154 N HN 0.186 nan 8.380 nan 0.000 0.527 155 L N 2.656 124.088 121.223 0.349 0.000 2.592 155 L HA 0.583 4.925 4.340 0.003 0.000 0.258 155 L C -1.774 175.238 176.870 0.238 0.000 0.926 155 L CA -0.810 54.119 54.840 0.148 0.000 0.885 155 L CB 1.058 43.170 42.059 0.088 0.000 1.380 155 L HN 0.197 nan 8.230 nan 0.000 0.415 156 F N 1.425 121.341 119.950 -0.057 0.000 2.645 156 F HA 0.941 5.470 4.527 0.003 0.000 0.310 156 F C -1.062 174.692 175.800 -0.076 0.000 1.102 156 F CA -0.595 57.358 58.000 -0.079 0.000 0.952 156 F CB 1.805 40.710 39.000 -0.159 0.000 1.326 156 F HN 0.472 nan 8.300 nan 0.000 0.456 157 S N 2.029 117.749 115.700 0.032 0.000 2.549 157 S HA 0.852 5.324 4.470 0.003 0.000 0.280 157 S C -1.506 173.172 174.600 0.130 0.000 1.109 157 S CA -0.850 57.291 58.200 -0.099 0.000 0.905 157 S CB 1.949 64.937 63.200 -0.353 0.000 1.081 157 S HN 0.845 nan 8.310 nan 0.000 0.477 158 L N 1.918 123.201 121.223 0.100 0.000 2.362 158 L HA 0.581 4.922 4.340 0.003 0.000 0.275 158 L C -0.362 176.629 176.870 0.202 0.000 0.998 158 L CA -0.395 54.538 54.840 0.154 0.000 0.820 158 L CB 1.982 44.121 42.059 0.135 0.000 1.270 158 L HN 0.752 nan 8.230 nan 0.000 0.415 159 Q N 5.042 124.967 119.800 0.208 0.000 2.363 159 Q HA 0.503 4.845 4.340 0.003 0.000 0.265 159 Q C -1.812 174.189 176.000 0.000 0.000 1.032 159 Q CA -0.560 55.346 55.803 0.171 0.000 0.746 159 Q CB 1.399 30.190 28.738 0.090 0.000 1.237 159 Q HN 0.632 nan 8.270 nan 0.000 0.475 160 L N 3.899 125.085 121.223 -0.062 0.000 2.280 160 L HA 0.531 4.873 4.340 0.003 0.000 0.287 160 L C -0.451 176.422 176.870 0.004 0.000 1.023 160 L CA -0.821 53.890 54.840 -0.215 0.000 0.819 160 L CB 1.259 43.006 42.059 -0.520 0.000 1.212 160 L HN 0.657 nan 8.230 nan 0.000 0.420 161 c N 1.845 120.520 118.600 0.125 0.000 2.335 161 c HA 0.664 5.236 4.570 0.003 0.000 0.363 161 c C 1.369 175.550 174.090 0.151 0.000 1.198 161 c CA -0.610 55.787 56.329 0.113 0.000 2.279 161 c CB 1.202 43.759 42.510 0.078 0.000 2.334 161 c HN 0.943 nan 8.230 nan 0.000 0.559 175 S N 0.050 115.737 115.700 -0.021 0.000 2.603 175 S HA 0.678 5.150 4.470 0.003 0.000 0.268 175 S C 0.454 175.019 174.600 -0.058 0.000 1.317 175 S CA 0.163 58.341 58.200 -0.037 0.000 1.012 175 S CB 1.131 64.319 63.200 -0.021 0.000 0.926 175 S HN 1.805 nan 8.310 nan 0.000 0.539 176 V N -0.841 119.004 119.914 -0.114 0.000 3.102 176 V HA 1.067 5.188 4.120 0.003 0.000 0.312 176 V C 0.141 176.185 176.094 -0.084 0.000 1.135 176 V CA -0.775 61.463 62.300 -0.103 0.000 1.022 176 V CB 1.524 33.212 31.823 -0.227 0.000 1.056 176 V HN 0.920 nan 8.190 nan 0.000 0.436 177 G N -0.920 107.901 108.800 0.035 0.000 2.733 177 G HA2 0.953 4.915 3.960 0.003 0.000 0.288 177 G HA3 0.953 4.915 3.960 0.003 0.000 0.288 177 G C -0.475 174.524 174.900 0.165 0.000 1.373 177 G CA -0.398 44.737 45.100 0.059 0.000 0.895 177 G HN 1.668 nan 8.290 nan 0.000 0.479 178 G N -1.325 107.534 108.800 0.099 0.000 2.488 178 G HA2 0.597 4.559 3.960 0.003 0.000 0.301 178 G HA3 0.597 4.559 3.960 0.003 0.000 0.301 178 G C -1.292 173.624 174.900 0.026 0.000 1.339 178 G CA -0.178 44.961 45.100 0.066 0.000 0.803 178 G HN 1.177 nan 8.290 nan 0.000 0.482 179 S N -0.308 115.404 115.700 0.020 0.000 2.521 179 S HA 0.641 5.113 4.470 0.003 0.000 0.295 179 S C -0.437 174.201 174.600 0.063 0.000 1.098 179 S CA -0.545 57.678 58.200 0.037 0.000 0.999 179 S CB 1.771 64.990 63.200 0.032 0.000 1.034 179 S HN 0.802 nan 8.310 nan 0.000 0.483 180 M N 4.586 124.223 119.600 0.062 0.000 2.023 180 M HA 0.438 4.919 4.480 0.003 0.000 0.325 180 M C -1.679 174.686 176.300 0.108 0.000 0.963 180 M CA -0.756 54.595 55.300 0.085 0.000 0.928 180 M CB 0.073 32.690 32.600 0.028 0.000 1.429 180 M HN 0.455 nan 8.290 nan 0.000 0.404 181 I N 6.171 126.812 120.570 0.118 0.000 2.337 181 I HA 0.246 4.418 4.170 0.003 0.000 0.291 181 I C -0.109 176.062 176.117 0.089 0.000 1.046 181 I CA -0.427 60.902 61.300 0.049 0.000 1.324 181 I CB 0.248 38.192 38.000 -0.094 0.000 1.409 181 I HN 0.697 nan 8.210 nan 0.000 0.494 182 I N 5.152 125.802 120.570 0.133 0.000 2.342 182 I HA 0.448 4.620 4.170 0.003 0.000 0.291 182 I C 1.130 177.359 176.117 0.187 0.000 1.010 182 I CA 0.258 61.701 61.300 0.238 0.000 1.308 182 I CB 1.227 39.377 38.000 0.250 0.000 1.400 182 I HN 0.858 nan 8.210 nan 0.000 0.488 183 G N 3.624 112.558 108.800 0.225 0.000 2.175 183 G HA2 -0.023 3.939 3.960 0.003 0.000 0.244 183 G HA3 -0.023 3.939 3.960 0.003 0.000 0.244 183 G C 0.245 175.198 174.900 0.088 0.000 0.982 183 G CA -0.205 45.016 45.100 0.202 0.000 0.641 183 G HN 1.252 nan 8.290 nan 0.000 0.527 184 G N -1.155 107.516 108.800 -0.216 0.000 2.364 184 G HA2 0.566 4.528 3.960 0.003 0.000 0.286 184 G HA3 0.566 4.528 3.960 0.003 0.000 0.286 184 G C -1.595 173.021 174.900 -0.473 0.000 1.241 184 G CA -0.237 44.648 45.100 -0.359 0.000 0.887 184 G HN 0.853 nan 8.290 nan 0.000 0.484 185 I N 1.262 121.615 120.570 -0.362 0.000 2.447 185 I HA 0.322 4.494 4.170 0.003 0.000 0.287 185 I C -1.389 174.723 176.117 -0.008 0.000 1.023 185 I CA -0.658 60.559 61.300 -0.138 0.000 1.083 185 I CB 2.192 40.130 38.000 -0.105 0.000 1.245 185 I HN 0.376 nan 8.210 nan 0.000 0.434 186 D N 5.626 126.075 120.400 0.082 0.000 2.359 186 D HA 0.145 4.787 4.640 0.003 0.000 0.230 186 D C 0.913 177.259 176.300 0.075 0.000 1.118 186 D CA -0.130 53.972 54.000 0.170 0.000 0.844 186 D CB 0.814 41.685 40.800 0.118 0.000 1.059 186 D HN 0.537 nan 8.370 nan 0.000 0.493 187 H N 1.776 120.907 119.070 0.102 0.000 2.561 187 H HA -0.065 4.493 4.556 0.003 0.000 0.278 187 H C 1.571 176.680 175.328 -0.364 0.000 1.014 187 H CA 0.812 56.782 56.048 -0.129 0.000 1.211 187 H CB 0.489 30.204 29.762 -0.078 0.000 1.365 187 H HN 0.376 nan 8.280 nan 0.000 0.594 188 S N 0.150 115.772 115.700 -0.130 0.000 2.558 188 S HA 0.051 4.522 4.470 0.003 0.000 0.217 188 S C 1.791 176.259 174.600 -0.221 0.000 0.975 188 S CA -0.081 58.022 58.200 -0.161 0.000 0.912 188 S CB -0.229 62.929 63.200 -0.071 0.000 0.776 188 S HN 0.249 nan 8.310 nan 0.000 0.526 189 L N 0.382 121.418 121.223 -0.311 0.000 2.567 189 L HA 0.341 4.683 4.340 0.003 0.000 0.225 189 L C 0.363 177.061 176.870 -0.286 0.000 1.119 189 L CA -0.186 54.411 54.840 -0.404 0.000 0.871 189 L CB -0.331 41.264 42.059 -0.772 0.000 1.036 189 L HN 0.550 nan 8.230 nan 0.000 0.459 190 Y N -2.483 117.659 120.300 -0.263 0.000 2.655 190 Y HA 0.732 5.284 4.550 0.003 0.000 0.336 190 Y C -0.324 175.547 175.900 -0.049 0.000 1.154 190 Y CA -1.440 56.602 58.100 -0.097 0.000 1.055 190 Y CB 0.993 39.496 38.460 0.072 0.000 1.295 190 Y HN -0.113 nan 8.280 nan 0.000 0.465 191 T N -1.497 113.116 114.554 0.098 0.000 2.887 191 T HA 0.772 5.124 4.350 0.003 0.000 0.292 191 T C 0.390 175.207 174.700 0.194 0.000 1.087 191 T CA -0.287 61.819 62.100 0.010 0.000 1.009 191 T CB 1.087 69.916 68.868 -0.066 0.000 1.203 191 T HN 2.344 nan 8.240 nan 0.000 0.518 192 G N 1.122 110.000 108.800 0.131 0.000 2.601 192 G HA2 -0.083 3.879 3.960 0.003 0.000 0.261 192 G HA3 -0.083 3.879 3.960 0.003 0.000 0.261 192 G C -0.091 174.959 174.900 0.250 0.000 1.289 192 G CA -0.105 45.098 45.100 0.172 0.000 0.920 192 G HN 1.236 nan 8.290 nan 0.000 0.571 193 S N -0.704 115.116 115.700 0.200 0.000 2.565 193 S HA 0.635 5.107 4.470 0.003 0.000 0.290 193 S C 0.458 175.028 174.600 -0.050 0.000 1.150 193 S CA -0.533 57.707 58.200 0.067 0.000 1.058 193 S CB 1.251 64.408 63.200 -0.072 0.000 1.032 193 S HN 0.633 nan 8.310 nan 0.000 0.510 194 L N 2.633 123.686 121.223 -0.284 0.000 2.360 194 L HA 0.295 4.637 4.340 0.003 0.000 0.276 194 L C -0.936 175.526 176.870 -0.680 0.000 1.121 194 L CA -0.009 54.514 54.840 -0.528 0.000 0.845 194 L CB 0.346 41.987 42.059 -0.696 0.000 1.143 194 L HN 0.619 nan 8.230 nan 0.000 0.452 195 W N 2.925 123.765 121.300 -0.766 0.000 2.520 195 W HA 0.465 5.127 4.660 0.003 0.000 0.323 195 W C -0.621 175.359 176.519 -0.899 0.000 1.062 195 W CA -0.254 56.526 57.345 -0.941 0.000 1.215 195 W CB 0.861 29.332 29.460 -1.650 0.000 1.340 195 W HN 0.211 nan 8.180 nan 0.000 0.516 196 Y N 1.402 121.670 120.300 -0.053 0.000 2.387 196 Y HA 0.545 5.097 4.550 0.003 0.000 0.336 196 Y C 0.561 176.724 175.900 0.439 0.000 1.067 196 Y CA -0.728 57.451 58.100 0.131 0.000 1.114 196 Y CB 2.239 40.706 38.460 0.011 0.000 1.208 196 Y HN 0.209 nan 8.280 nan 0.000 0.458 197 T N 4.280 119.171 114.554 0.562 0.000 2.876 197 T HA 0.525 4.877 4.350 0.003 0.000 0.289 197 T C -3.024 171.836 174.700 0.266 0.000 1.014 197 T CA -2.747 59.596 62.100 0.404 0.000 0.986 197 T CB 1.351 70.412 68.868 0.321 0.000 1.021 197 T HN 0.214 nan 8.240 nan 0.000 0.458 198 P HA 0.322 nan 4.420 nan 0.000 0.271 198 P C -0.408 176.988 177.300 0.159 0.000 1.216 198 P CA -0.299 62.892 63.100 0.152 0.000 0.776 198 P CB 0.249 32.021 31.700 0.120 0.000 0.881 199 I N 3.573 124.241 120.570 0.163 0.000 2.505 199 I HA 0.048 4.220 4.170 0.003 0.000 0.287 199 I C 2.059 178.267 176.117 0.152 0.000 1.104 199 I CA 0.194 61.611 61.300 0.195 0.000 1.387 199 I CB 0.311 38.452 38.000 0.235 0.000 1.404 199 I HN 0.427 nan 8.210 nan 0.000 0.528 200 R N 6.275 126.879 120.500 0.174 0.000 2.070 200 R HA -0.057 4.285 4.340 0.003 0.000 0.233 200 R C 0.584 176.953 176.300 0.115 0.000 1.137 200 R CA 1.368 57.556 56.100 0.146 0.000 0.945 200 R CB 0.248 30.655 30.300 0.178 0.000 0.845 200 R HN 0.728 nan 8.270 nan 0.000 0.430 201 R N -0.560 120.041 120.500 0.169 0.000 2.680 201 R HA 0.191 4.533 4.340 0.003 0.000 0.269 201 R C -1.605 174.768 176.300 0.122 0.000 1.026 201 R CA -0.675 55.462 56.100 0.062 0.000 0.889 201 R CB 1.130 31.389 30.300 -0.068 0.000 1.241 201 R HN -0.084 nan 8.270 nan 0.000 0.463 202 E N 3.273 123.368 120.200 -0.175 0.000 1.802 202 E HA 0.069 4.421 4.350 0.003 0.000 0.265 202 E C -0.433 175.994 176.600 -0.289 0.000 1.168 202 E CA -0.112 55.875 56.400 -0.688 0.000 1.033 202 E CB 0.116 29.120 29.700 -1.160 0.000 1.095 202 E HN 0.555 nan 8.360 nan 0.000 0.436 203 W N 1.604 122.756 121.300 -0.246 0.000 4.485 203 W HA 0.208 4.870 4.660 0.003 0.000 0.171 203 W C -0.078 176.394 176.519 -0.079 0.000 3.441 203 W CA -0.397 56.877 57.345 -0.118 0.000 1.218 203 W CB -0.832 28.546 29.460 -0.136 0.000 2.098 203 W HN 0.040 nan 8.180 nan 0.000 0.366 204 Y N 0.887 120.890 120.300 -0.495 0.000 2.335 204 Y HA 0.105 4.657 4.550 0.003 0.000 0.348 204 Y C 0.124 175.866 175.900 -0.262 0.000 1.280 204 Y CA 0.053 57.859 58.100 -0.491 0.000 1.504 204 Y CB -0.165 37.822 38.460 -0.788 0.000 1.366 204 Y HN -0.071 nan 8.280 nan 0.000 0.621 205 Y N 0.864 121.307 120.300 0.237 0.000 2.570 205 Y HA 0.099 4.651 4.550 0.003 0.000 0.336 205 Y C 0.454 176.473 175.900 0.199 0.000 1.284 205 Y CA -0.428 57.845 58.100 0.289 0.000 1.761 205 Y CB -0.425 38.244 38.460 0.349 0.000 1.724 205 Y HN 0.443 nan 8.280 nan 0.000 0.455 206 E N 2.279 122.640 120.200 0.268 0.000 2.313 206 E HA 0.469 4.821 4.350 0.003 0.000 0.276 206 E C -0.754 175.988 176.600 0.236 0.000 1.031 206 E CA -0.637 55.901 56.400 0.230 0.000 0.857 206 E CB 0.894 30.812 29.700 0.364 0.000 1.040 206 E HN 0.325 nan 8.360 nan 0.000 0.408 207 V N 1.611 121.632 119.914 0.180 0.000 3.167 207 V HA 0.617 4.739 4.120 0.003 0.000 0.310 207 V C -0.710 175.449 176.094 0.108 0.000 1.207 207 V CA -1.058 61.331 62.300 0.147 0.000 1.059 207 V CB 1.649 33.553 31.823 0.134 0.000 1.079 207 V HN 0.712 nan 8.190 nan 0.000 0.446 208 I N 2.056 122.671 120.570 0.075 0.000 2.411 208 I HA 0.459 4.631 4.170 0.003 0.000 0.284 208 I C -0.445 175.675 176.117 0.006 0.000 1.012 208 I CA -0.423 60.915 61.300 0.063 0.000 1.119 208 I CB 1.639 39.687 38.000 0.081 0.000 1.261 208 I HN 0.520 nan 8.210 nan 0.000 0.448 209 I N 6.465 127.041 120.570 0.010 0.000 2.529 209 I HA 0.037 4.209 4.170 0.003 0.000 0.284 209 I C 1.206 177.351 176.117 0.046 0.000 1.082 209 I CA 0.086 61.361 61.300 -0.042 0.000 1.406 209 I CB 1.358 39.317 38.000 -0.069 0.000 1.405 209 I HN 0.523 nan 8.210 nan 0.000 0.548 210 V N 2.673 122.584 119.914 -0.005 0.000 3.562 210 V HA 0.409 4.531 4.120 0.003 0.000 0.270 210 V C 0.253 176.372 176.094 0.040 0.000 1.418 210 V CA -0.121 62.208 62.300 0.048 0.000 1.033 210 V CB 0.044 31.862 31.823 -0.008 0.000 0.820 210 V HN 0.906 nan 8.190 nan 0.000 0.441 211 R N -0.292 120.170 120.500 -0.064 0.000 2.687 211 R HA 0.701 5.043 4.340 0.003 0.000 0.265 211 R C -2.583 173.593 176.300 -0.207 0.000 1.048 211 R CA -0.308 55.714 56.100 -0.130 0.000 0.884 211 R CB 2.349 32.406 30.300 -0.404 0.000 1.258 211 R HN -0.025 nan 8.270 nan 0.000 0.469 212 V N 2.476 122.236 119.914 -0.255 0.000 2.567 212 V HA 0.411 4.533 4.120 0.003 0.000 0.298 212 V C -0.888 175.155 176.094 -0.084 0.000 1.047 212 V CA -0.686 61.458 62.300 -0.260 0.000 0.880 212 V CB 1.688 33.139 31.823 -0.620 0.000 1.009 212 V HN 0.802 nan 8.190 nan 0.000 0.429 213 E N 4.640 124.838 120.200 -0.002 0.000 2.244 213 E HA 0.733 5.085 4.350 0.003 0.000 0.266 213 E C -1.245 175.351 176.600 -0.008 0.000 0.914 213 E CA -0.875 55.533 56.400 0.014 0.000 0.794 213 E CB 3.209 32.952 29.700 0.073 0.000 1.210 213 E HN 0.509 nan 8.360 nan 0.000 0.414 214 I N 2.293 122.865 120.570 0.004 0.000 2.478 214 I HA 0.165 4.337 4.170 0.003 0.000 0.287 214 I C -0.268 175.873 176.117 0.040 0.000 1.042 214 I CA -0.698 60.609 61.300 0.012 0.000 1.067 214 I CB 1.507 39.506 38.000 -0.002 0.000 1.233 214 I HN 0.496 nan 8.210 nan 0.000 0.431 215 N N 4.603 123.341 118.700 0.063 0.000 2.686 215 N HA -0.221 4.521 4.740 0.003 0.000 0.249 215 N C 0.889 176.431 175.510 0.054 0.000 1.082 215 N CA 1.596 54.688 53.050 0.071 0.000 0.725 215 N CB -0.640 37.895 38.487 0.081 0.000 1.009 215 N HN 1.147 nan 8.380 nan 0.000 0.545 216 G N -1.651 107.178 108.800 0.048 0.000 2.157 216 G HA2 -0.313 3.649 3.960 0.003 0.000 0.248 216 G HA3 -0.313 3.649 3.960 0.003 0.000 0.248 216 G C -0.314 174.608 174.900 0.037 0.000 0.979 216 G CA 0.528 45.658 45.100 0.049 0.000 0.650 216 G HN 0.783 nan 8.290 nan 0.000 0.529 217 Q N 0.849 120.665 119.800 0.027 0.000 2.316 217 Q HA 0.496 4.838 4.340 0.003 0.000 0.264 217 Q C -1.089 174.915 176.000 0.007 0.000 0.987 217 Q CA -0.872 54.940 55.803 0.015 0.000 0.852 217 Q CB 1.907 30.653 28.738 0.014 0.000 1.287 217 Q HN 0.140 nan 8.270 nan 0.000 0.448 218 D N 3.806 124.202 120.400 -0.006 0.000 2.472 218 D HA -0.042 4.600 4.640 0.003 0.000 0.248 218 D C 1.122 177.431 176.300 0.014 0.000 1.174 218 D CA 0.172 54.164 54.000 -0.012 0.000 0.883 218 D CB 0.649 41.429 40.800 -0.033 0.000 1.149 218 D HN 0.719 nan 8.370 nan 0.000 0.488 219 L N 3.566 124.813 121.223 0.040 0.000 2.351 219 L HA -0.273 4.069 4.340 0.003 0.000 0.220 219 L C 1.796 178.703 176.870 0.061 0.000 1.127 219 L CA 1.567 56.446 54.840 0.064 0.000 0.786 219 L CB -0.918 41.218 42.059 0.129 0.000 0.914 219 L HN 0.791 nan 8.230 nan 0.000 0.443 220 K N -0.300 120.134 120.400 0.056 0.000 3.071 220 K HA -0.242 4.080 4.320 0.003 0.000 0.265 220 K C 0.060 176.655 176.600 -0.009 0.000 1.060 220 K CA 1.841 58.138 56.287 0.017 0.000 0.767 220 K CB -2.802 29.697 32.500 -0.002 0.000 1.241 220 K HN 0.435 nan 8.250 nan 0.000 0.486 221 M N 0.732 120.324 119.600 -0.014 0.000 2.537 221 M HA 0.313 4.795 4.480 0.003 0.000 0.324 221 M C 0.159 176.302 176.300 -0.261 0.000 1.187 221 M CA -0.878 54.335 55.300 -0.145 0.000 0.993 221 M CB 1.577 34.054 32.600 -0.204 0.000 1.666 221 M HN 0.370 nan 8.290 nan 0.000 0.461 222 D N 1.443 121.697 120.400 -0.243 0.000 2.520 222 D HA -0.051 4.590 4.640 0.003 0.000 0.243 222 D C 1.057 177.112 176.300 -0.408 0.000 1.160 222 D CA 0.052 53.912 54.000 -0.233 0.000 0.877 222 D CB 0.857 41.557 40.800 -0.167 0.000 1.150 222 D HN 0.853 nan 8.370 nan 0.000 0.494 223 c N 4.082 122.505 118.600 -0.295 0.000 2.466 223 c HA 0.080 4.652 4.570 0.003 0.000 0.283 223 c C 1.785 175.782 174.090 -0.156 0.000 1.472 223 c CA -0.259 55.898 56.329 -0.287 0.000 1.765 223 c CB -0.491 42.025 42.510 0.011 0.000 1.724 223 c HN 0.532 nan 8.230 nan 0.000 0.560 224 K N 0.805 121.137 120.400 -0.114 0.000 2.296 224 K HA -0.015 4.307 4.320 0.003 0.000 0.200 224 K C 1.828 178.443 176.600 0.025 0.000 1.048 224 K CA 0.796 57.096 56.287 0.022 0.000 0.966 224 K CB -0.147 32.388 32.500 0.058 0.000 0.754 224 K HN 0.557 nan 8.250 nan 0.000 0.466 225 E N 0.288 120.398 120.200 -0.151 0.000 2.274 225 E HA -0.120 4.232 4.350 0.003 0.000 0.194 225 E C 1.639 178.258 176.600 0.032 0.000 0.996 225 E CA 0.957 57.293 56.400 -0.107 0.000 0.840 225 E CB -0.143 29.427 29.700 -0.218 0.000 0.772 225 E HN 0.518 nan 8.360 nan 0.000 0.491 226 Y N 0.880 121.215 120.300 0.059 0.000 2.439 226 Y HA -0.010 4.542 4.550 0.003 0.000 0.292 226 Y C 1.257 177.184 175.900 0.046 0.000 1.130 226 Y CA 0.339 58.463 58.100 0.039 0.000 1.254 226 Y CB 0.265 38.731 38.460 0.010 0.000 1.000 226 Y HN 0.043 nan 8.280 nan 0.000 0.554 227 N N -1.044 117.781 118.700 0.209 0.000 2.351 227 N HA -0.018 4.724 4.740 0.003 0.000 0.254 227 N C -1.049 174.510 175.510 0.082 0.000 1.241 227 N CA -0.151 52.984 53.050 0.142 0.000 0.883 227 N CB 0.168 38.750 38.487 0.158 0.000 1.202 227 N HN 0.187 nan 8.380 nan 0.000 0.512 228 Y N 2.974 123.215 120.300 -0.098 0.000 2.486 228 Y HA 0.108 4.659 4.550 0.003 0.000 0.348 228 Y C 0.679 176.404 175.900 -0.291 0.000 1.000 228 Y CA -0.841 57.054 58.100 -0.341 0.000 1.253 228 Y CB 0.371 38.709 38.460 -0.205 0.000 1.140 228 Y HN 0.081 nan 8.280 nan 0.000 0.526 229 D N 2.735 122.657 120.400 -0.797 0.000 2.350 229 D HA 0.099 4.741 4.640 0.003 0.000 0.213 229 D C -0.404 175.774 176.300 -0.203 0.000 1.031 229 D CA 0.111 53.662 54.000 -0.748 0.000 0.861 229 D CB 0.123 40.583 40.800 -0.566 0.000 0.926 229 D HN 0.532 nan 8.370 nan 0.000 0.520 230 K N -2.197 118.136 120.400 -0.110 0.000 2.578 230 K HA 0.647 4.969 4.320 0.003 0.000 0.287 230 K C -1.516 175.079 176.600 -0.008 0.000 1.010 230 K CA -1.008 55.299 56.287 0.033 0.000 0.889 230 K CB 1.600 34.146 32.500 0.076 0.000 1.514 230 K HN -0.185 nan 8.250 nan 0.000 0.424 231 S N 0.658 116.377 115.700 0.033 0.000 2.594 231 S HA 0.627 5.098 4.470 0.003 0.000 0.296 231 S C -0.789 173.822 174.600 0.018 0.000 1.124 231 S CA -0.827 57.381 58.200 0.012 0.000 1.011 231 S CB 0.539 63.762 63.200 0.039 0.000 1.016 231 S HN 0.588 nan 8.310 nan 0.000 0.485 232 I N -0.218 120.341 120.570 -0.018 0.000 3.108 232 I HA 0.839 5.011 4.170 0.003 0.000 0.312 232 I C -1.201 174.970 176.117 0.090 0.000 1.095 232 I CA -1.207 60.107 61.300 0.023 0.000 1.000 232 I CB 1.817 39.752 38.000 -0.107 0.000 1.229 232 I HN 0.263 nan 8.210 nan 0.000 0.454 233 V N 2.383 122.415 119.914 0.196 0.000 2.357 233 V HA 0.451 4.572 4.120 0.003 0.000 0.284 233 V C -1.128 175.110 176.094 0.240 0.000 1.018 233 V CA 0.018 62.454 62.300 0.227 0.000 0.841 233 V CB 0.853 32.837 31.823 0.268 0.000 0.991 233 V HN 0.780 nan 8.190 nan 0.000 0.437 234 D N 2.937 123.427 120.400 0.150 0.000 2.402 234 D HA 0.236 4.878 4.640 0.003 0.000 0.252 234 D C 1.027 177.372 176.300 0.075 0.000 1.294 234 D CA -0.060 54.003 54.000 0.105 0.000 0.948 234 D CB 1.961 42.790 40.800 0.049 0.000 1.202 234 D HN 0.446 nan 8.370 nan 0.000 0.561 235 S N 1.379 117.109 115.700 0.049 0.000 2.515 235 S HA 0.028 4.500 4.470 0.003 0.000 0.231 235 S C 1.859 176.470 174.600 0.018 0.000 0.987 235 S CA 0.597 58.804 58.200 0.012 0.000 0.936 235 S CB 0.088 63.254 63.200 -0.056 0.000 0.766 235 S HN 0.409 nan 8.310 nan 0.000 0.528 236 G N 0.425 109.236 108.800 0.017 0.000 2.813 236 G HA2 0.225 4.187 3.960 0.003 0.000 0.209 236 G HA3 0.225 4.187 3.960 0.003 0.000 0.209 236 G C 0.262 175.177 174.900 0.025 0.000 1.150 236 G CA 0.221 45.321 45.100 0.001 0.000 0.785 236 G HN 0.490 nan 8.290 nan 0.000 0.535 237 T N -0.072 114.507 114.554 0.042 0.000 2.823 237 T HA 0.408 4.760 4.350 0.003 0.000 0.279 237 T C 1.184 175.919 174.700 0.059 0.000 0.998 237 T CA -0.386 61.739 62.100 0.042 0.000 0.994 237 T CB 2.026 70.908 68.868 0.023 0.000 0.960 237 T HN -0.047 nan 8.240 nan 0.000 0.448 238 T N 2.843 117.432 114.554 0.060 0.000 2.770 238 T HA 0.025 4.376 4.350 0.003 0.000 0.258 238 T C 1.133 175.868 174.700 0.057 0.000 1.039 238 T CA 0.720 62.864 62.100 0.074 0.000 1.143 238 T CB -0.075 68.833 68.868 0.068 0.000 0.866 238 T HN 0.380 nan 8.240 nan 0.000 0.428 239 N N 1.040 119.757 118.700 0.029 0.000 2.347 239 N HA 0.362 5.104 4.740 0.003 0.000 0.253 239 N C -0.706 174.804 175.510 0.000 0.000 1.274 239 N CA -0.648 52.404 53.050 0.003 0.000 0.941 239 N CB 0.186 38.658 38.487 -0.025 0.000 1.200 239 N HN 0.104 nan 8.380 nan 0.000 0.514 240 L N 0.802 122.011 121.223 -0.023 0.000 2.265 240 L HA 0.354 4.696 4.340 0.003 0.000 0.288 240 L C -0.400 176.454 176.870 -0.026 0.000 1.058 240 L CA -0.010 54.816 54.840 -0.022 0.000 0.809 240 L CB 0.194 42.231 42.059 -0.036 0.000 1.179 240 L HN 0.353 nan 8.230 nan 0.000 0.429 241 R N 6.255 126.743 120.500 -0.020 0.000 2.393 241 R HA 0.607 4.949 4.340 0.003 0.000 0.315 241 R C -1.262 175.036 176.300 -0.003 0.000 0.952 241 R CA -0.679 55.407 56.100 -0.023 0.000 0.842 241 R CB 1.303 31.572 30.300 -0.050 0.000 1.163 241 R HN 0.620 nan 8.270 nan 0.000 0.450 242 L N 4.050 125.303 121.223 0.050 0.000 2.334 242 L HA 0.536 4.878 4.340 0.003 0.000 0.273 242 L C -2.233 174.690 176.870 0.089 0.000 1.013 242 L CA -2.647 52.249 54.840 0.094 0.000 0.816 242 L CB 1.931 44.101 42.059 0.185 0.000 1.278 242 L HN 0.245 nan 8.230 nan 0.000 0.431 243 P HA 0.003 nan 4.420 nan 0.000 0.268 243 P C 0.227 177.622 177.300 0.158 0.000 1.205 243 P CA -0.169 63.000 63.100 0.115 0.000 0.771 243 P CB 0.661 32.472 31.700 0.185 0.000 0.858 244 K N 3.677 124.150 120.400 0.122 0.000 2.097 244 K HA -0.292 4.030 4.320 0.003 0.000 0.214 244 K C 1.409 178.125 176.600 0.193 0.000 1.052 244 K CA 2.016 58.378 56.287 0.125 0.000 0.932 244 K CB -0.092 32.459 32.500 0.084 0.000 0.716 244 K HN 0.290 nan 8.250 nan 0.000 0.455 245 K N -0.079 120.407 120.400 0.143 0.000 2.001 245 K HA -0.087 4.235 4.320 0.003 0.000 0.208 245 K C 2.086 178.758 176.600 0.119 0.000 1.048 245 K CA 1.516 57.864 56.287 0.103 0.000 0.932 245 K CB -0.076 32.445 32.500 0.034 0.000 0.715 245 K HN 0.020 nan 8.250 nan 0.000 0.437 246 V N 1.511 121.514 119.914 0.147 0.000 2.324 246 V HA -0.277 3.845 4.120 0.003 0.000 0.250 246 V C 2.035 178.215 176.094 0.144 0.000 1.060 246 V CA 1.856 64.259 62.300 0.171 0.000 1.042 246 V CB -0.694 31.277 31.823 0.247 0.000 0.650 246 V HN 0.241 nan 8.190 nan 0.000 0.450 247 F N 1.363 121.340 119.950 0.045 0.000 2.065 247 F HA -0.236 4.293 4.527 0.003 0.000 0.298 247 F C 2.428 178.238 175.800 0.017 0.000 1.112 247 F CA 2.388 60.406 58.000 0.030 0.000 1.212 247 F CB -0.313 38.707 39.000 0.035 0.000 0.975 247 F HN 0.159 nan 8.300 nan 0.000 0.476 248 E N 0.160 120.428 120.200 0.113 0.000 2.058 248 E HA -0.246 4.106 4.350 0.003 0.000 0.194 248 E C 2.333 178.843 176.600 -0.151 0.000 0.997 248 E CA 1.278 57.658 56.400 -0.033 0.000 0.801 248 E CB -0.476 29.274 29.700 0.083 0.000 0.746 248 E HN 0.538 nan 8.360 nan 0.000 0.450 249 A N 0.977 123.752 122.820 -0.075 0.000 1.930 249 A HA -0.081 4.241 4.320 0.003 0.000 0.217 249 A C 2.304 179.816 177.584 -0.119 0.000 1.175 249 A CA 1.628 53.623 52.037 -0.071 0.000 0.627 249 A CB -0.533 18.463 19.000 -0.007 0.000 0.815 249 A HN 0.309 nan 8.150 nan 0.000 0.443 250 A N -0.616 122.114 122.820 -0.151 0.000 1.872 250 A HA 0.067 4.389 4.320 0.003 0.000 0.214 250 A C 2.207 179.640 177.584 -0.252 0.000 1.187 250 A CA 1.521 53.457 52.037 -0.168 0.000 0.614 250 A CB -0.975 17.931 19.000 -0.157 0.000 0.826 250 A HN 0.338 nan 8.150 nan 0.000 0.442 251 V N 0.612 120.271 119.914 -0.425 0.000 2.252 251 V HA -0.350 3.771 4.120 0.003 0.000 0.249 251 V C 2.612 178.405 176.094 -0.501 0.000 1.056 251 V CA 2.623 64.581 62.300 -0.571 0.000 1.022 251 V CB -0.660 30.692 31.823 -0.784 0.000 0.641 251 V HN 0.730 nan 8.190 nan 0.000 0.445 252 K N -0.532 119.659 120.400 -0.349 0.000 2.063 252 K HA -0.212 4.109 4.320 0.003 0.000 0.208 252 K C 2.459 178.960 176.600 -0.165 0.000 1.048 252 K CA 1.907 58.046 56.287 -0.246 0.000 0.928 252 K CB -0.322 32.083 32.500 -0.159 0.000 0.713 252 K HN 0.391 nan 8.250 nan 0.000 0.442 253 S N 0.560 116.184 115.700 -0.127 0.000 2.368 253 S HA -0.054 4.418 4.470 0.003 0.000 0.225 253 S C 1.839 176.424 174.600 -0.024 0.000 1.030 253 S CA 1.148 59.312 58.200 -0.059 0.000 0.999 253 S CB -0.206 62.969 63.200 -0.043 0.000 0.844 253 S HN 0.329 nan 8.310 nan 0.000 0.459 254 I N 0.813 121.351 120.570 -0.054 0.000 2.315 254 I HA -0.170 4.001 4.170 0.003 0.000 0.248 254 I C 2.528 178.715 176.117 0.116 0.000 1.117 254 I CA 1.097 62.441 61.300 0.074 0.000 1.404 254 I CB -0.364 37.689 38.000 0.089 0.000 1.071 254 I HN 0.245 nan 8.210 nan 0.000 0.419 255 K N 1.134 121.456 120.400 -0.129 0.000 2.026 255 K HA -0.162 4.160 4.320 0.003 0.000 0.208 255 K C 2.313 178.975 176.600 0.103 0.000 1.048 255 K CA 1.638 57.904 56.287 -0.035 0.000 0.929 255 K CB -0.212 32.133 32.500 -0.259 0.000 0.713 255 K HN 0.305 nan 8.250 nan 0.000 0.439 256 A N 1.101 123.943 122.820 0.037 0.000 1.933 256 A HA -0.115 4.207 4.320 0.003 0.000 0.218 256 A C 2.273 179.913 177.584 0.093 0.000 1.175 256 A CA 1.834 53.903 52.037 0.055 0.000 0.628 256 A CB -0.632 18.380 19.000 0.021 0.000 0.814 256 A HN 0.375 nan 8.150 nan 0.000 0.444 257 A N -0.128 122.767 122.820 0.124 0.000 2.019 257 A HA 0.004 4.326 4.320 0.003 0.000 0.219 257 A C 2.099 179.780 177.584 0.162 0.000 1.164 257 A CA 2.062 54.185 52.037 0.145 0.000 0.644 257 A CB -0.489 18.623 19.000 0.186 0.000 0.805 257 A HN 1.099 nan 8.150 nan 0.000 0.449 258 S N -1.179 114.665 115.700 0.241 0.000 2.730 258 S HA 0.087 4.559 4.470 0.003 0.000 0.244 258 S C 1.258 176.006 174.600 0.247 0.000 1.022 258 S CA 0.612 58.966 58.200 0.256 0.000 1.014 258 S CB -0.381 63.145 63.200 0.543 0.000 0.963 258 S HN 0.721 nan 8.310 nan 0.000 0.540 259 S N 2.028 117.838 115.700 0.183 0.000 2.537 259 S HA -0.157 4.315 4.470 0.003 0.000 0.240 259 S C 1.929 176.560 174.600 0.052 0.000 0.981 259 S CA 1.263 59.546 58.200 0.138 0.000 0.948 259 S CB -1.461 61.798 63.200 0.099 0.000 0.759 259 S HN 0.759 nan 8.310 nan 0.000 0.531 260 T N 0.123 114.691 114.554 0.023 0.000 2.803 260 T HA -0.092 4.260 4.350 0.003 0.000 0.269 260 T C 0.487 175.150 174.700 -0.063 0.000 1.052 260 T CA 0.996 63.082 62.100 -0.023 0.000 1.136 260 T CB -0.558 68.286 68.868 -0.039 0.000 0.864 260 T HN 0.669 nan 8.240 nan 0.000 0.467 261 E N 0.810 120.947 120.200 -0.104 0.000 2.187 261 E HA 0.531 4.883 4.350 0.003 0.000 0.268 261 E C -1.091 175.187 176.600 -0.537 0.000 0.896 261 E CA -0.822 55.420 56.400 -0.263 0.000 0.766 261 E CB 2.093 31.675 29.700 -0.198 0.000 1.142 261 E HN 0.262 nan 8.360 nan 0.000 0.408 262 K N 1.620 121.726 120.400 -0.489 0.000 2.087 262 K HA 0.527 4.849 4.320 0.003 0.000 0.255 262 K C -0.931 175.266 176.600 -0.671 0.000 0.988 262 K CA -0.326 55.715 56.287 -0.410 0.000 0.915 262 K CB 0.896 33.319 32.500 -0.127 0.000 1.043 262 K HN 0.316 nan 8.250 nan 0.000 0.457 263 F N 1.616 121.586 119.950 0.033 0.000 2.556 263 F HA 0.286 4.815 4.527 0.003 0.000 0.314 263 F C -1.811 173.975 175.800 -0.024 0.000 1.106 263 F CA -2.370 55.550 58.000 -0.133 0.000 0.911 263 F CB 1.709 40.506 39.000 -0.337 0.000 1.190 263 F HN 0.352 nan 8.300 nan 0.000 0.448 264 P HA -0.059 nan 4.420 nan 0.000 0.250 264 P C 0.303 177.729 177.300 0.209 0.000 1.198 264 P CA 0.555 63.727 63.100 0.119 0.000 1.118 264 P CB 0.332 32.069 31.700 0.061 0.000 1.208 265 D N 4.131 124.684 120.400 0.255 0.000 2.382 265 D HA -0.227 4.415 4.640 0.003 0.000 0.194 265 D C 2.122 178.619 176.300 0.329 0.000 1.026 265 D CA 2.304 56.518 54.000 0.357 0.000 0.913 265 D CB -0.500 40.458 40.800 0.264 0.000 0.894 265 D HN 0.461 nan 8.370 nan 0.000 0.453 266 G N -1.001 107.931 108.800 0.219 0.000 2.471 266 G HA2 -0.244 3.718 3.960 0.003 0.000 0.219 266 G HA3 -0.244 3.718 3.960 0.003 0.000 0.219 266 G C 1.405 176.399 174.900 0.155 0.000 1.125 266 G CA 0.558 45.765 45.100 0.177 0.000 0.775 266 G HN 0.452 nan 8.290 nan 0.000 0.548 267 F N 0.430 120.362 119.950 -0.031 0.000 2.154 267 F HA -0.138 4.391 4.527 0.003 0.000 0.301 267 F C 2.049 177.751 175.800 -0.165 0.000 1.087 267 F CA 1.251 59.146 58.000 -0.175 0.000 1.274 267 F CB -0.314 38.457 39.000 -0.383 0.000 1.009 267 F HN 0.238 nan 8.300 nan 0.000 0.485 268 W N 0.511 121.587 121.300 -0.374 0.000 2.525 268 W HA 0.026 4.688 4.660 0.003 0.000 0.259 268 W C 1.591 178.108 176.519 -0.002 0.000 1.253 268 W CA 0.307 57.360 57.345 -0.487 0.000 1.262 268 W CB -0.222 29.094 29.460 -0.240 0.000 1.122 268 W HN 0.024 nan 8.180 nan 0.000 0.607 269 L N 0.101 121.460 121.223 0.227 0.000 2.607 269 L HA 0.335 4.677 4.340 0.003 0.000 0.228 269 L C 1.778 178.734 176.870 0.144 0.000 1.123 269 L CA 0.553 55.526 54.840 0.222 0.000 0.890 269 L CB -0.651 41.506 42.059 0.162 0.000 1.103 269 L HN 0.195 nan 8.230 nan 0.000 0.468 270 G N 0.348 109.207 108.800 0.099 0.000 2.148 270 G HA2 -0.288 3.674 3.960 0.003 0.000 0.254 270 G HA3 -0.288 3.674 3.960 0.003 0.000 0.254 270 G C 0.700 175.641 174.900 0.068 0.000 0.981 270 G CA 0.639 45.783 45.100 0.073 0.000 0.670 270 G HN 0.468 nan 8.290 nan 0.000 0.528 271 E N -0.412 119.832 120.200 0.073 0.000 2.042 271 E HA 0.102 4.454 4.350 0.003 0.000 0.189 271 E C 1.409 178.055 176.600 0.077 0.000 0.974 271 E CA 0.699 57.142 56.400 0.071 0.000 0.806 271 E CB 0.088 29.832 29.700 0.074 0.000 0.769 271 E HN 0.644 nan 8.360 nan 0.000 0.451 272 Q N 0.359 120.220 119.800 0.102 0.000 2.205 272 Q HA 0.440 4.782 4.340 0.003 0.000 0.249 272 Q C -0.746 175.349 176.000 0.159 0.000 0.948 272 Q CA -0.343 55.525 55.803 0.107 0.000 0.895 272 Q CB 1.473 30.276 28.738 0.109 0.000 1.249 272 Q HN 0.070 nan 8.270 nan 0.000 0.458 273 L N 0.430 121.714 121.223 0.100 0.000 2.334 273 L HA 0.811 5.153 4.340 0.003 0.000 0.270 273 L C -0.349 176.501 176.870 -0.033 0.000 1.018 273 L CA -1.307 53.594 54.840 0.101 0.000 0.811 273 L CB 0.993 43.078 42.059 0.043 0.000 1.271 273 L HN 0.374 nan 8.230 nan 0.000 0.443 274 V N -2.184 117.647 119.914 -0.138 0.000 3.019 274 V HA 0.803 4.925 4.120 0.003 0.000 0.317 274 V C -0.623 175.250 176.094 -0.369 0.000 1.094 274 V CA -0.666 61.405 62.300 -0.382 0.000 1.000 274 V CB 1.815 33.227 31.823 -0.685 0.000 1.060 274 V HN 0.933 nan 8.190 nan 0.000 0.443 275 c N 1.686 119.905 118.600 -0.636 0.000 2.880 275 c HA 0.807 5.379 4.570 0.003 0.000 0.320 275 c C -0.854 172.857 174.090 -0.632 0.000 1.176 275 c CA -0.473 55.594 56.329 -0.437 0.000 1.390 275 c CB 1.225 43.570 42.510 -0.276 0.000 1.846 275 c HN 1.004 nan 8.230 nan 0.000 0.478 276 W N 0.506 121.811 121.300 0.008 0.000 3.165 276 W HA 0.360 5.023 4.660 0.004 0.000 0.351 276 W C 0.738 177.244 176.519 -0.021 0.000 1.164 276 W CA -0.421 56.916 57.345 -0.013 0.000 1.074 276 W CB 0.874 30.320 29.460 -0.023 0.000 1.499 276 W HN 0.737 nan 8.180 nan 0.000 0.600 277 Q N 0.630 120.567 119.800 0.228 0.000 1.809 277 Q HA -0.034 4.307 4.340 0.003 0.000 0.269 277 Q C 1.530 177.582 176.000 0.087 0.000 0.984 277 Q CA 3.580 59.449 55.803 0.110 0.000 0.885 277 Q CB -0.141 28.648 28.738 0.084 0.000 0.933 277 Q HN 0.523 nan 8.270 nan 0.000 0.422 278 A N -2.105 120.764 122.820 0.082 0.000 1.704 278 A HA 0.384 4.706 4.320 0.003 0.000 0.205 278 A C 0.713 178.346 177.584 0.080 0.000 1.837 278 A CA 0.487 52.567 52.037 0.071 0.000 1.364 278 A CB -0.057 18.972 19.000 0.048 0.000 1.377 278 A HN 0.506 nan 8.150 nan 0.000 0.390 279 G N -1.068 107.768 108.800 0.059 0.000 2.940 279 G HA2 0.484 4.446 3.960 0.003 0.000 0.164 279 G HA3 0.484 4.446 3.960 0.003 0.000 0.164 279 G C 0.963 175.863 174.900 -0.000 0.000 1.326 279 G CA 1.216 46.341 45.100 0.042 0.000 1.020 279 G HN 1.469 nan 8.290 nan 0.000 0.586 280 T N -3.054 111.465 114.554 -0.057 0.000 8.985 280 T HA -0.329 4.023 4.350 0.003 0.000 0.339 280 T C 0.823 175.299 174.700 -0.374 0.000 1.929 280 T CA 2.023 64.042 62.100 -0.135 0.000 2.929 280 T CB -2.883 65.963 68.868 -0.038 0.000 2.454 280 T HN 1.767 nan 8.240 nan 0.000 1.140 281 T N 2.958 117.263 114.554 -0.414 0.000 2.778 281 T HA 0.413 4.765 4.350 0.003 0.000 0.282 281 T C -1.837 172.220 174.700 -1.072 0.000 0.983 281 T CA -0.276 61.280 62.100 -0.907 0.000 1.193 281 T CB 0.752 69.077 68.868 -0.905 0.000 0.938 281 T HN 0.453 nan 8.240 nan 0.000 0.523 282 P HA 0.157 nan 4.420 nan 0.000 0.214 282 P C 0.502 177.481 177.300 -0.536 0.000 1.807 282 P CA -0.645 62.000 63.100 -0.758 0.000 0.921 282 P CB -0.373 30.840 31.700 -0.811 0.000 1.835 283 W N 2.126 123.255 121.300 -0.285 0.000 2.257 283 W HA -0.332 4.330 4.660 0.003 0.000 0.325 283 W C 1.852 178.321 176.519 -0.084 0.000 1.296 283 W CA 1.669 58.940 57.345 -0.124 0.000 1.297 283 W CB -1.434 27.971 29.460 -0.093 0.000 1.131 283 W HN 0.298 nan 8.180 nan 0.000 0.492 284 N N 0.968 119.761 118.700 0.155 0.000 2.573 284 N HA -0.121 4.621 4.740 0.003 0.000 0.187 284 N C 1.152 176.664 175.510 0.004 0.000 1.107 284 N CA 1.648 54.762 53.050 0.108 0.000 0.918 284 N CB -0.990 37.563 38.487 0.109 0.000 0.966 284 N HN 0.411 nan 8.380 nan 0.000 0.448 285 I N -4.501 115.971 120.570 -0.163 0.000 3.427 285 I HA 0.267 4.438 4.170 0.003 0.000 0.288 285 I C -0.413 175.632 176.117 -0.120 0.000 1.249 285 I CA -0.222 60.950 61.300 -0.213 0.000 1.421 285 I CB -0.177 37.609 38.000 -0.358 0.000 1.086 285 I HN -0.201 nan 8.210 nan 0.000 0.448 286 F N 4.256 124.319 119.950 0.188 0.000 2.410 286 F HA 0.505 5.034 4.527 0.003 0.000 0.348 286 F C -2.012 173.960 175.800 0.285 0.000 1.106 286 F CA -3.288 54.884 58.000 0.286 0.000 1.163 286 F CB -0.040 39.144 39.000 0.307 0.000 1.129 286 F HN -0.132 nan 8.300 nan 0.000 0.516 287 P HA 0.260 nan 4.420 nan 0.000 0.276 287 P C -0.821 176.690 177.300 0.352 0.000 1.261 287 P CA -0.372 62.924 63.100 0.327 0.000 0.800 287 P CB 1.312 33.154 31.700 0.237 0.000 1.066 288 V N -1.520 118.531 119.914 0.229 0.000 2.567 288 V HA 0.496 4.618 4.120 0.003 0.000 0.289 288 V C 0.080 176.246 176.094 0.121 0.000 1.049 288 V CA -0.655 61.769 62.300 0.205 0.000 0.969 288 V CB 0.434 32.341 31.823 0.139 0.000 0.995 288 V HN 0.251 nan 8.190 nan 0.000 0.471 289 I N 3.457 124.084 120.570 0.095 0.000 2.330 289 I HA 0.391 4.563 4.170 0.003 0.000 0.289 289 I C 0.345 176.427 176.117 -0.058 0.000 1.001 289 I CA 0.079 61.370 61.300 -0.017 0.000 1.193 289 I CB 1.583 39.526 38.000 -0.095 0.000 1.345 289 I HN 0.656 nan 8.210 nan 0.000 0.461 290 S N 7.113 122.750 115.700 -0.105 0.000 2.457 290 S HA 0.584 5.056 4.470 0.003 0.000 0.289 290 S C -0.308 174.116 174.600 -0.293 0.000 1.163 290 S CA -0.539 57.525 58.200 -0.226 0.000 1.078 290 S CB 0.767 63.832 63.200 -0.225 0.000 0.987 290 S HN 0.368 nan 8.310 nan 0.000 0.482 291 L N 4.265 125.237 121.223 -0.417 0.000 2.319 291 L HA 0.446 4.787 4.340 0.003 0.000 0.281 291 L C -1.333 175.191 176.870 -0.577 0.000 1.005 291 L CA -0.681 53.910 54.840 -0.415 0.000 0.828 291 L CB 0.915 42.748 42.059 -0.377 0.000 1.227 291 L HN 0.644 nan 8.230 nan 0.000 0.415 292 Y N 4.159 124.185 120.300 -0.456 0.000 2.350 292 Y HA 0.422 4.974 4.550 0.003 0.000 0.340 292 Y C 0.202 175.796 175.900 -0.511 0.000 1.006 292 Y CA -0.188 57.608 58.100 -0.508 0.000 1.166 292 Y CB 1.083 39.282 38.460 -0.435 0.000 1.168 292 Y HN 0.361 nan 8.280 nan 0.000 0.502 293 L N 4.648 125.494 121.223 -0.628 0.000 2.334 293 L HA 0.508 4.850 4.340 0.003 0.000 0.273 293 L C -0.096 176.461 176.870 -0.521 0.000 1.013 293 L CA -1.075 53.384 54.840 -0.636 0.000 0.816 293 L CB 1.907 43.365 42.059 -1.003 0.000 1.278 293 L HN 0.611 nan 8.230 nan 0.000 0.431 294 M N 1.561 121.025 119.600 -0.227 0.000 2.180 294 M HA 0.408 4.890 4.480 0.003 0.000 0.358 294 M C 0.173 176.499 176.300 0.043 0.000 1.233 294 M CA -0.146 55.120 55.300 -0.058 0.000 1.114 294 M CB 1.260 33.865 32.600 0.009 0.000 1.594 294 M HN 0.634 nan 8.290 nan 0.000 0.467 295 G N 3.314 112.199 108.800 0.143 0.000 2.562 295 G HA2 0.234 4.196 3.960 0.003 0.000 0.275 295 G HA3 0.234 4.196 3.960 0.003 0.000 0.275 295 G C 0.198 175.232 174.900 0.222 0.000 1.196 295 G CA -0.460 44.817 45.100 0.294 0.000 0.908 295 G HN 0.930 nan 8.290 nan 0.000 0.524 296 E N -0.583 119.760 120.200 0.238 0.000 2.007 296 E HA -0.191 4.161 4.350 0.003 0.000 0.194 296 E C 2.754 179.429 176.600 0.125 0.000 0.999 296 E CA 1.852 58.346 56.400 0.157 0.000 0.811 296 E CB -0.488 29.290 29.700 0.130 0.000 0.762 296 E HN 0.380 nan 8.360 nan 0.000 0.450 297 V N -1.366 118.626 119.914 0.131 0.000 2.358 297 V HA -0.148 3.974 4.120 0.003 0.000 0.246 297 V C 1.849 178.006 176.094 0.104 0.000 1.047 297 V CA 1.966 64.328 62.300 0.104 0.000 1.035 297 V CB -0.687 31.193 31.823 0.095 0.000 0.658 297 V HN 0.564 nan 8.190 nan 0.000 0.452 298 T N -1.088 113.546 114.554 0.133 0.000 5.707 298 T HA -0.302 4.050 4.350 0.003 0.000 0.271 298 T C 0.891 175.663 174.700 0.121 0.000 2.204 298 T CA 1.370 63.540 62.100 0.117 0.000 3.764 298 T CB -2.668 66.249 68.868 0.081 0.000 0.583 298 T HN 0.651 nan 8.240 nan 0.000 0.832 299 N N 0.144 118.919 118.700 0.125 0.000 2.571 299 N HA 0.139 4.881 4.740 0.003 0.000 0.189 299 N C 1.109 176.726 175.510 0.178 0.000 1.154 299 N CA 0.793 53.919 53.050 0.126 0.000 0.907 299 N CB 0.018 38.569 38.487 0.108 0.000 0.977 299 N HN 0.587 nan 8.380 nan 0.000 0.449 300 Q N -0.560 119.385 119.800 0.241 0.000 2.013 300 Q HA 0.194 4.535 4.340 0.003 0.000 0.233 300 Q C -0.858 175.426 176.000 0.475 0.000 0.834 300 Q CA -0.291 55.739 55.803 0.378 0.000 1.040 300 Q CB 1.244 30.213 28.738 0.386 0.000 1.248 300 Q HN 0.058 nan 8.270 nan 0.000 0.425 301 S N 1.056 116.958 115.700 0.337 0.000 2.572 301 S HA 0.316 4.788 4.470 0.003 0.000 0.267 301 S C -0.241 174.577 174.600 0.363 0.000 1.361 301 S CA 0.237 58.594 58.200 0.262 0.000 1.009 301 S CB 0.191 63.478 63.200 0.145 0.000 0.888 301 S HN 0.357 nan 8.310 nan 0.000 0.553 302 F N -1.348 118.625 119.950 0.038 0.000 2.668 302 F HA 0.724 5.253 4.527 0.003 0.000 0.309 302 F C -0.817 174.720 175.800 -0.439 0.000 1.117 302 F CA -1.507 56.378 58.000 -0.192 0.000 0.951 302 F CB 1.227 39.916 39.000 -0.518 0.000 1.323 302 F HN 0.533 nan 8.300 nan 0.000 0.451 303 R N 2.725 122.952 120.500 -0.455 0.000 2.664 303 R HA 0.846 5.188 4.340 0.003 0.000 0.286 303 R C -1.075 174.955 176.300 -0.450 0.000 0.967 303 R CA -0.943 54.641 56.100 -0.859 0.000 0.933 303 R CB 2.393 31.814 30.300 -1.466 0.000 1.146 303 R HN 0.959 nan 8.270 nan 0.000 0.468 304 I N -0.619 119.635 120.570 -0.526 0.000 2.378 304 I HA 0.431 4.603 4.170 0.003 0.000 0.291 304 I C -1.058 174.898 176.117 -0.268 0.000 0.992 304 I CA -0.674 60.356 61.300 -0.449 0.000 1.154 304 I CB 2.289 39.754 38.000 -0.892 0.000 1.315 304 I HN 0.504 nan 8.210 nan 0.000 0.448 305 T N 7.323 121.864 114.554 -0.022 0.000 2.767 305 T HA 0.521 4.873 4.350 0.003 0.000 0.284 305 T C -0.008 174.803 174.700 0.185 0.000 0.973 305 T CA -0.348 61.770 62.100 0.031 0.000 0.996 305 T CB 1.363 70.240 68.868 0.015 0.000 0.927 305 T HN 0.337 nan 8.240 nan 0.000 0.456 306 I N 4.175 124.832 120.570 0.144 0.000 2.336 306 I HA 0.364 4.536 4.170 0.003 0.000 0.292 306 I C 0.321 176.567 176.117 0.214 0.000 0.991 306 I CA -1.076 60.344 61.300 0.200 0.000 1.227 306 I CB 0.974 39.098 38.000 0.206 0.000 1.366 306 I HN 0.502 nan 8.210 nan 0.000 0.466 307 L N 7.775 129.075 121.223 0.129 0.000 2.439 307 L HA 0.321 4.663 4.340 0.003 0.000 0.259 307 L C -1.235 175.598 176.870 -0.063 0.000 1.129 307 L CA -1.501 53.377 54.840 0.063 0.000 0.803 307 L CB 0.268 42.284 42.059 -0.073 0.000 1.161 307 L HN 0.292 nan 8.230 nan 0.000 0.462 308 P HA -0.210 nan 4.420 nan 0.000 0.214 308 P C 1.083 178.068 177.300 -0.525 0.000 1.163 308 P CA 1.179 63.846 63.100 -0.723 0.000 0.889 308 P CB 0.119 31.844 31.700 0.041 0.000 0.790 309 Q N -0.797 118.674 119.800 -0.549 0.000 2.468 309 Q HA -0.227 4.115 4.340 0.003 0.000 0.216 309 Q C 1.990 177.835 176.000 -0.259 0.000 0.991 309 Q CA 1.577 56.997 55.803 -0.639 0.000 0.900 309 Q CB -0.728 27.540 28.738 -0.785 0.000 0.930 309 Q HN 0.532 nan 8.270 nan 0.000 0.473 310 Q N -1.988 117.692 119.800 -0.200 0.000 2.387 310 Q HA 0.005 4.347 4.340 0.003 0.000 0.212 310 Q C 1.257 177.276 176.000 0.031 0.000 0.925 310 Q CA 0.792 56.571 55.803 -0.041 0.000 0.901 310 Q CB 0.139 28.893 28.738 0.027 0.000 1.020 310 Q HN 0.710 nan 8.270 nan 0.000 0.545 311 Y N -0.949 119.363 120.300 0.021 0.000 2.466 311 Y HA 0.379 4.931 4.550 0.003 0.000 0.272 311 Y C 0.428 176.329 175.900 0.001 0.000 1.169 311 Y CA -0.146 57.939 58.100 -0.024 0.000 1.285 311 Y CB 0.111 38.538 38.460 -0.054 0.000 1.078 311 Y HN -0.150 nan 8.280 nan 0.000 0.523 312 L N 3.325 124.484 121.223 -0.106 0.000 2.321 312 L HA 0.402 4.744 4.340 0.003 0.000 0.272 312 L C -0.089 176.907 176.870 0.211 0.000 1.050 312 L CA -0.281 54.589 54.840 0.050 0.000 0.893 312 L CB 0.591 42.594 42.059 -0.093 0.000 1.272 312 L HN 0.138 nan 8.230 nan 0.000 0.435 313 R N 3.886 124.530 120.500 0.240 0.000 2.390 313 R HA 0.313 4.655 4.340 0.003 0.000 0.291 313 R C -2.327 174.182 176.300 0.348 0.000 1.070 313 R CA -1.463 54.785 56.100 0.247 0.000 1.014 313 R CB 1.080 31.471 30.300 0.151 0.000 1.007 313 R HN 0.229 nan 8.270 nan 0.000 0.466 314 P HA 0.208 nan 4.420 nan 0.000 0.288 314 P C -0.933 176.391 177.300 0.041 0.000 1.267 314 P CA -0.388 62.813 63.100 0.168 0.000 0.815 314 P CB 1.503 33.314 31.700 0.185 0.000 0.989 315 V N 2.243 122.127 119.914 -0.050 0.000 2.709 315 V HA 0.257 4.379 4.120 0.003 0.000 0.308 315 V C 0.073 176.126 176.094 -0.067 0.000 1.062 315 V CA -0.813 61.468 62.300 -0.032 0.000 0.901 315 V CB 2.067 33.888 31.823 -0.003 0.000 1.003 315 V HN 0.467 nan 8.190 nan 0.000 0.425 316 E N 2.718 122.892 120.200 -0.043 0.000 2.384 316 E HA 0.169 4.521 4.350 0.003 0.000 0.266 316 E C -0.532 176.040 176.600 -0.047 0.000 1.012 316 E CA 0.370 56.742 56.400 -0.045 0.000 0.901 316 E CB 0.723 30.405 29.700 -0.030 0.000 0.967 316 E HN 0.677 nan 8.360 nan 0.000 0.435 317 D N 1.014 121.384 120.400 -0.051 0.000 2.451 317 D HA 0.269 4.911 4.640 0.003 0.000 0.259 317 D C -0.552 175.727 176.300 -0.034 0.000 1.201 317 D CA -0.492 53.480 54.000 -0.047 0.000 1.028 317 D CB 0.964 41.730 40.800 -0.055 0.000 1.095 317 D HN 0.233 nan 8.370 nan 0.000 0.539 322 Q N 2.357 122.146 119.800 -0.018 0.000 2.928 322 Q HA 0.512 4.854 4.340 0.003 0.000 0.353 322 Q C -1.405 174.588 176.000 -0.012 0.000 0.870 322 Q CA -0.394 55.400 55.803 -0.014 0.000 0.963 322 Q CB 0.241 28.974 28.738 -0.007 0.000 1.419 322 Q HN 0.293 nan 8.270 nan 0.000 0.396 323 D N 1.205 121.589 120.400 -0.025 0.000 2.588 323 D HA 0.479 5.120 4.640 0.003 0.000 0.268 323 D C -1.011 175.263 176.300 -0.044 0.000 1.176 323 D CA -0.049 53.936 54.000 -0.025 0.000 1.080 323 D CB 1.149 41.925 40.800 -0.040 0.000 1.186 323 D HN 0.375 nan 8.370 nan 0.000 0.619 324 D N -0.955 119.415 120.400 -0.049 0.000 2.505 324 D HA 0.550 5.192 4.640 0.003 0.000 0.249 324 D C -0.910 175.201 176.300 -0.314 0.000 1.082 324 D CA -0.530 53.361 54.000 -0.182 0.000 0.839 324 D CB 1.036 41.765 40.800 -0.119 0.000 1.317 324 D HN 0.140 nan 8.370 nan 0.000 0.497 325 c N 1.312 119.590 118.600 -0.537 0.000 2.971 325 c HA 0.707 5.279 4.570 0.003 0.000 0.310 325 c C -1.354 172.336 174.090 -0.667 0.000 1.285 325 c CA -0.763 55.295 56.329 -0.451 0.000 1.593 325 c CB 0.771 43.155 42.510 -0.209 0.000 2.076 325 c HN 0.672 nan 8.230 nan 0.000 0.472 326 Y N 0.035 120.370 120.300 0.059 0.000 2.470 326 Y HA 0.496 5.048 4.550 0.003 0.000 0.341 326 Y C -0.057 175.936 175.900 0.156 0.000 1.021 326 Y CA -0.692 57.482 58.100 0.122 0.000 1.025 326 Y CB 1.290 39.855 38.460 0.175 0.000 1.266 326 Y HN 0.494 nan 8.280 nan 0.000 0.448 327 K N 2.155 122.733 120.400 0.297 0.000 2.172 327 K HA 0.342 4.664 4.320 0.003 0.000 0.276 327 K C -1.120 175.646 176.600 0.276 0.000 1.013 327 K CA -0.643 55.788 56.287 0.241 0.000 0.913 327 K CB 0.651 33.238 32.500 0.144 0.000 1.055 327 K HN 0.592 nan 8.250 nan 0.000 0.461 328 F N 3.460 123.396 119.950 -0.023 0.000 2.466 328 F HA 0.239 4.767 4.527 0.003 0.000 0.363 328 F C 0.259 176.057 175.800 -0.004 0.000 1.109 328 F CA -0.521 57.397 58.000 -0.137 0.000 1.161 328 F CB 0.504 39.113 39.000 -0.652 0.000 1.117 328 F HN 0.598 nan 8.300 nan 0.000 0.539 329 A N 7.668 130.321 122.820 -0.277 0.000 2.684 329 A HA 0.401 4.723 4.320 0.003 0.000 0.288 329 A C 0.056 177.430 177.584 -0.351 0.000 1.337 329 A CA -0.233 51.675 52.037 -0.215 0.000 0.946 329 A CB -1.054 17.924 19.000 -0.037 0.000 1.093 329 A HN 0.629 nan 8.150 nan 0.000 0.543 330 I N 1.416 121.504 120.570 -0.803 0.000 2.362 330 I HA 0.356 4.528 4.170 0.003 0.000 0.289 330 I C 0.168 176.224 176.117 -0.103 0.000 0.994 330 I CA -0.222 60.791 61.300 -0.479 0.000 1.158 330 I CB 2.086 39.752 38.000 -0.557 0.000 1.315 330 I HN 0.318 nan 8.210 nan 0.000 0.451 331 S N 4.373 120.093 115.700 0.034 0.000 2.632 331 S HA 0.524 4.995 4.470 0.003 0.000 0.289 331 S C -0.677 173.761 174.600 -0.270 0.000 1.115 331 S CA -0.929 57.252 58.200 -0.031 0.000 0.889 331 S CB 1.758 64.908 63.200 -0.083 0.000 1.116 331 S HN 0.601 nan 8.310 nan 0.000 0.486 332 Q N 0.473 119.788 119.800 -0.808 0.000 2.479 332 Q HA 0.431 4.773 4.340 0.003 0.000 0.267 332 Q C -0.411 175.426 176.000 -0.270 0.000 1.071 332 Q CA 0.390 55.792 55.803 -0.669 0.000 0.935 332 Q CB 0.541 28.869 28.738 -0.683 0.000 1.295 332 Q HN 0.832 nan 8.270 nan 0.000 0.476 333 S N -0.180 115.418 115.700 -0.170 0.000 2.533 333 S HA 0.427 4.899 4.470 0.003 0.000 0.271 333 S C -0.858 173.685 174.600 -0.095 0.000 1.143 333 S CA -0.182 57.950 58.200 -0.114 0.000 0.891 333 S CB 1.342 64.489 63.200 -0.090 0.000 1.105 333 S HN 0.638 nan 8.310 nan 0.000 0.468 334 S N 1.199 116.837 115.700 -0.104 0.000 2.846 334 S HA 0.202 4.673 4.470 0.003 0.000 0.249 334 S C 0.314 174.805 174.600 -0.181 0.000 1.028 334 S CA 0.057 58.188 58.200 -0.116 0.000 1.043 334 S CB -0.018 63.141 63.200 -0.069 0.000 0.990 334 S HN 0.825 nan 8.310 nan 0.000 0.564 335 T N 0.117 114.564 114.554 -0.179 0.000 3.308 335 T HA 0.654 5.006 4.350 0.003 0.000 0.270 335 T C 0.816 175.375 174.700 -0.235 0.000 0.992 335 T CA -0.127 61.844 62.100 -0.216 0.000 0.931 335 T CB 0.099 68.855 68.868 -0.186 0.000 1.142 335 T HN 1.055 nan 8.240 nan 0.000 0.525 336 G N 1.263 109.923 108.800 -0.233 0.000 2.710 336 G HA2 -0.113 3.849 3.960 0.003 0.000 0.668 336 G HA3 -0.113 3.849 3.960 0.003 0.000 0.668 336 G C -0.367 174.472 174.900 -0.102 0.000 1.320 336 G CA -0.862 44.130 45.100 -0.180 0.000 0.860 336 G HN 0.408 nan 8.290 nan 0.000 0.538 337 T N 0.503 115.026 114.554 -0.051 0.000 2.853 337 T HA 0.431 4.783 4.350 0.003 0.000 0.298 337 T C 0.592 175.258 174.700 -0.057 0.000 0.978 337 T CA 0.277 62.359 62.100 -0.029 0.000 1.152 337 T CB 0.910 69.777 68.868 -0.001 0.000 0.914 337 T HN 1.089 nan 8.240 nan 0.000 0.539 338 V N 5.770 125.653 119.914 -0.053 0.000 2.357 338 V HA 0.334 4.456 4.120 0.003 0.000 0.284 338 V C 0.155 176.240 176.094 -0.016 0.000 1.018 338 V CA -0.754 61.516 62.300 -0.050 0.000 0.841 338 V CB 1.303 33.087 31.823 -0.064 0.000 0.991 338 V HN 0.890 nan 8.190 nan 0.000 0.437 339 M N 4.727 124.332 119.600 0.008 0.000 2.435 339 M HA 0.413 4.895 4.480 0.003 0.000 0.344 339 M C 0.912 177.251 176.300 0.066 0.000 1.329 339 M CA 0.220 55.542 55.300 0.036 0.000 1.320 339 M CB 0.568 33.200 32.600 0.052 0.000 1.309 339 M HN 0.835 nan 8.290 nan 0.000 0.451 340 G N 0.889 109.723 108.800 0.055 0.000 2.543 340 G HA2 0.522 4.484 3.960 0.003 0.000 0.267 340 G HA3 0.522 4.484 3.960 0.003 0.000 0.267 340 G C 0.795 175.749 174.900 0.089 0.000 1.406 340 G CA -0.120 45.019 45.100 0.065 0.000 1.048 340 G HN 0.702 nan 8.290 nan 0.000 0.548 341 A N -1.479 121.399 122.820 0.096 0.000 2.121 341 A HA 0.116 4.438 4.320 0.003 0.000 0.218 341 A C 2.396 180.056 177.584 0.126 0.000 1.154 341 A CA 1.432 53.538 52.037 0.115 0.000 0.679 341 A CB -0.442 18.667 19.000 0.182 0.000 0.795 341 A HN 0.392 nan 8.150 nan 0.000 0.458 342 V N 0.480 120.461 119.914 0.112 0.000 2.261 342 V HA -0.234 3.888 4.120 0.003 0.000 0.246 342 V C 2.404 178.583 176.094 0.140 0.000 1.047 342 V CA 1.913 64.280 62.300 0.111 0.000 1.015 342 V CB -0.453 31.420 31.823 0.085 0.000 0.642 342 V HN 0.556 nan 8.190 nan 0.000 0.446 343 I N -0.726 119.932 120.570 0.146 0.000 2.315 343 I HA -0.217 3.955 4.170 0.003 0.000 0.248 343 I C 2.368 178.688 176.117 0.339 0.000 1.117 343 I CA 1.804 63.229 61.300 0.208 0.000 1.404 343 I CB -0.915 37.157 38.000 0.119 0.000 1.071 343 I HN 0.335 nan 8.210 nan 0.000 0.419 344 M N 0.001 119.753 119.600 0.253 0.000 2.254 344 M HA -0.137 4.345 4.480 0.003 0.000 0.265 344 M C 2.075 178.514 176.300 0.232 0.000 1.066 344 M CA 1.257 56.721 55.300 0.272 0.000 1.123 344 M CB -0.375 32.310 32.600 0.142 0.000 1.388 344 M HN 0.172 nan 8.290 nan 0.000 0.425 345 E N 0.561 120.846 120.200 0.141 0.000 2.070 345 E HA -0.194 4.158 4.350 0.003 0.000 0.197 345 E C 2.068 178.655 176.600 -0.023 0.000 1.004 345 E CA 1.356 57.797 56.400 0.068 0.000 0.805 345 E CB -0.405 29.341 29.700 0.078 0.000 0.744 345 E HN 0.634 nan 8.360 nan 0.000 0.451 346 G N 0.032 108.735 108.800 -0.162 0.000 2.485 346 G HA2 -0.197 3.765 3.960 0.003 0.000 0.221 346 G HA3 -0.197 3.765 3.960 0.003 0.000 0.221 346 G C 0.324 174.818 174.900 -0.676 0.000 1.115 346 G CA 0.810 45.524 45.100 -0.644 0.000 0.751 346 G HN 0.053 nan 8.290 nan 0.000 0.567 347 F N -3.257 116.761 119.950 0.113 0.000 2.620 347 F HA 0.544 5.073 4.527 0.003 0.000 0.320 347 F C -0.777 175.107 175.800 0.139 0.000 1.069 347 F CA -1.706 56.375 58.000 0.134 0.000 0.953 347 F CB 1.411 40.530 39.000 0.199 0.000 1.322 347 F HN -0.116 nan 8.300 nan 0.000 0.479 348 Y N 1.996 122.383 120.300 0.145 0.000 2.353 348 Y HA 0.661 5.213 4.550 0.003 0.000 0.340 348 Y C -1.073 174.682 175.900 -0.240 0.000 0.972 348 Y CA -1.511 56.566 58.100 -0.038 0.000 1.157 348 Y CB 0.821 39.263 38.460 -0.030 0.000 1.157 348 Y HN 0.292 nan 8.280 nan 0.000 0.495 349 V N 7.452 127.026 119.914 -0.567 0.000 2.384 349 V HA 0.408 4.530 4.120 0.003 0.000 0.287 349 V C -0.689 174.775 176.094 -1.050 0.000 1.020 349 V CA -0.941 60.814 62.300 -0.909 0.000 0.850 349 V CB 1.477 32.861 31.823 -0.732 0.000 0.987 349 V HN 0.545 nan 8.190 nan 0.000 0.436 350 V N 5.671 124.871 119.914 -1.189 0.000 2.370 350 V HA 0.448 4.570 4.120 0.003 0.000 0.283 350 V C -0.546 174.945 176.094 -1.004 0.000 1.023 350 V CA -0.354 61.381 62.300 -0.941 0.000 0.857 350 V CB 1.373 32.769 31.823 -0.711 0.000 0.985 350 V HN 0.720 nan 8.190 nan 0.000 0.443 351 F N 2.703 122.141 119.950 -0.854 0.000 2.359 351 F HA 0.309 4.838 4.527 0.003 0.000 0.355 351 F C 0.825 176.265 175.800 -0.600 0.000 1.132 351 F CA -0.535 56.898 58.000 -0.944 0.000 1.246 351 F CB 0.543 38.422 39.000 -1.868 0.000 1.569 351 F HN 0.425 nan 8.300 nan 0.000 0.561 352 D N 2.656 122.931 120.400 -0.208 0.000 2.688 352 D HA 0.082 4.724 4.640 0.003 0.000 0.228 352 D C 1.598 177.915 176.300 0.028 0.000 1.116 352 D CA 0.181 54.133 54.000 -0.080 0.000 1.023 352 D CB 0.119 40.874 40.800 -0.074 0.000 1.100 352 D HN 0.430 nan 8.370 nan 0.000 0.487 353 R N 0.958 121.507 120.500 0.081 0.000 2.096 353 R HA -0.219 4.123 4.340 0.003 0.000 0.240 353 R C 2.134 178.540 176.300 0.178 0.000 1.139 353 R CA 1.705 57.942 56.100 0.229 0.000 0.952 353 R CB -0.181 30.275 30.300 0.260 0.000 0.854 353 R HN 0.337 nan 8.270 nan 0.000 0.436 354 A N 1.048 123.941 122.820 0.122 0.000 1.927 354 A HA -0.202 4.120 4.320 0.003 0.000 0.220 354 A C 1.794 179.410 177.584 0.053 0.000 1.185 354 A CA 1.611 53.701 52.037 0.088 0.000 0.639 354 A CB -0.288 18.750 19.000 0.064 0.000 0.820 354 A HN 0.270 nan 8.150 nan 0.000 0.451 355 R N -1.778 118.734 120.500 0.019 0.000 2.586 355 R HA 0.239 4.581 4.340 0.003 0.000 0.336 355 R C -0.212 176.088 176.300 -0.000 0.000 1.060 355 R CA -0.059 56.028 56.100 -0.022 0.000 1.079 355 R CB 0.151 30.386 30.300 -0.107 0.000 1.317 355 R HN 0.449 nan 8.270 nan 0.000 0.568 356 K N 1.480 121.916 120.400 0.060 0.000 2.975 356 K HA -0.244 4.078 4.320 0.003 0.000 0.257 356 K C -0.477 176.181 176.600 0.097 0.000 1.005 356 K CA 1.162 57.504 56.287 0.093 0.000 0.738 356 K CB -0.835 31.701 32.500 0.060 0.000 1.236 356 K HN 0.423 nan 8.250 nan 0.000 0.483 357 R N -0.503 120.041 120.500 0.073 0.000 2.837 357 R HA 0.560 4.902 4.340 0.003 0.000 0.271 357 R C -0.733 175.619 176.300 0.086 0.000 0.993 357 R CA -1.103 55.061 56.100 0.106 0.000 0.931 357 R CB 1.248 31.589 30.300 0.069 0.000 1.206 357 R HN -0.103 nan 8.270 nan 0.000 0.474 358 I N 1.372 121.988 120.570 0.077 0.000 2.378 358 I HA 0.408 4.580 4.170 0.003 0.000 0.291 358 I C 0.473 176.460 176.117 -0.216 0.000 0.992 358 I CA -0.470 60.688 61.300 -0.237 0.000 1.154 358 I CB 1.233 39.038 38.000 -0.325 0.000 1.315 358 I HN 0.896 nan 8.210 nan 0.000 0.448 359 G N 5.298 113.727 108.800 -0.618 0.000 2.389 359 G HA2 0.674 4.635 3.960 0.003 0.000 0.328 359 G HA3 0.674 4.635 3.960 0.003 0.000 0.328 359 G C -1.426 172.893 174.900 -0.967 0.000 1.133 359 G CA -0.231 44.272 45.100 -0.995 0.000 0.891 359 G HN 0.295 nan 8.290 nan 0.000 0.485 360 F N 0.360 119.956 119.950 -0.591 0.000 2.540 360 F HA 0.721 5.250 4.527 0.003 0.000 0.317 360 F C 0.431 176.022 175.800 -0.349 0.000 1.104 360 F CA -0.443 57.308 58.000 -0.416 0.000 0.913 360 F CB 2.726 41.545 39.000 -0.301 0.000 1.170 360 F HN 0.721 nan 8.300 nan 0.000 0.450 361 A N 1.615 124.428 122.820 -0.012 0.000 2.566 361 A HA 0.782 5.104 4.320 0.003 0.000 0.292 361 A C -1.520 176.267 177.584 0.338 0.000 1.112 361 A CA -0.822 51.262 52.037 0.078 0.000 0.707 361 A CB 1.202 20.081 19.000 -0.202 0.000 1.302 361 A HN 0.439 nan 8.150 nan 0.000 0.409 362 V N 1.507 121.607 119.914 0.310 0.000 2.572 362 V HA 0.301 4.423 4.120 0.003 0.000 0.291 362 V C 1.126 177.303 176.094 0.139 0.000 1.039 362 V CA 0.214 62.642 62.300 0.214 0.000 1.055 362 V CB 1.247 33.114 31.823 0.074 0.000 0.969 362 V HN 0.905 nan 8.190 nan 0.000 0.482 363 S N 3.782 119.510 115.700 0.047 0.000 2.580 363 S HA 0.422 4.894 4.470 0.003 0.000 0.274 363 S C 1.367 175.940 174.600 -0.045 0.000 1.329 363 S CA -0.029 58.196 58.200 0.042 0.000 1.036 363 S CB 1.380 64.597 63.200 0.029 0.000 0.919 363 S HN 0.953 nan 8.310 nan 0.000 0.515 364 A N 2.865 125.655 122.820 -0.050 0.000 1.883 364 A HA -0.120 4.202 4.320 0.003 0.000 0.217 364 A C 1.772 179.403 177.584 0.077 0.000 1.186 364 A CA 1.675 53.682 52.037 -0.050 0.000 0.624 364 A CB -1.395 17.559 19.000 -0.075 0.000 0.822 364 A HN 1.289 nan 8.150 nan 0.000 0.444 365 c N 1.346 119.980 118.600 0.057 0.000 2.861 365 c HA 0.558 5.130 4.570 0.003 0.000 0.542 365 c C 0.449 174.592 174.090 0.089 0.000 1.074 365 c CA -1.002 55.370 56.329 0.073 0.000 1.232 365 c CB -2.449 40.073 42.510 0.021 0.000 1.433 365 c HN 0.572 nan 8.230 nan 0.000 0.606 366 H N -0.068 118.941 119.070 -0.101 0.000 2.482 366 H HA 0.628 5.185 4.556 0.003 0.000 0.344 366 H C -0.267 175.000 175.328 -0.103 0.000 1.151 366 H CA -1.089 54.879 56.048 -0.133 0.000 1.300 366 H CB 1.042 30.709 29.762 -0.159 0.000 1.494 366 H HN 0.354 nan 8.280 nan 0.000 0.542 367 V N 1.833 121.650 119.914 -0.162 0.000 2.785 367 V HA 0.189 4.311 4.120 0.003 0.000 0.300 367 V C -0.797 175.175 176.094 -0.203 0.000 1.062 367 V CA -0.261 61.907 62.300 -0.220 0.000 1.029 367 V CB 0.679 32.391 31.823 -0.186 0.000 1.024 367 V HN 0.955 nan 8.190 nan 0.000 0.477 368 H N 3.484 122.344 119.070 -0.350 0.000 3.078 368 H HA 0.446 5.003 4.556 0.003 0.000 0.319 368 H C -0.237 174.922 175.328 -0.283 0.000 0.995 368 H CA -0.692 55.176 56.048 -0.300 0.000 1.417 368 H CB 0.982 30.542 29.762 -0.336 0.000 1.598 368 H HN 0.836 nan 8.280 nan 0.000 0.515 369 D N 1.863 122.023 120.400 -0.400 0.000 2.273 369 D HA -0.010 4.632 4.640 0.003 0.000 0.247 369 D C 1.250 177.092 176.300 -0.763 0.000 1.313 369 D CA 0.245 53.950 54.000 -0.491 0.000 0.974 369 D CB 0.978 41.596 40.800 -0.304 0.000 1.157 369 D HN 0.742 nan 8.370 nan 0.000 0.533 370 E N -1.109 118.646 120.200 -0.743 0.000 2.065 370 E HA 0.008 4.360 4.350 0.003 0.000 0.191 370 E C 2.029 178.292 176.600 -0.562 0.000 0.960 370 E CA 0.231 56.114 56.400 -0.861 0.000 0.824 370 E CB -0.069 28.870 29.700 -1.268 0.000 0.793 370 E HN 0.429 nan 8.360 nan 0.000 0.459 371 F N 0.751 120.639 119.950 -0.104 0.000 2.661 371 F HA 0.134 4.663 4.527 0.002 0.000 0.298 371 F C 1.059 176.852 175.800 -0.011 0.000 1.137 371 F CA 0.261 58.239 58.000 -0.037 0.000 1.454 371 F CB 0.259 39.247 39.000 -0.020 0.000 1.103 371 F HN -0.327 nan 8.300 nan 0.000 0.577 372 R N -0.813 119.731 120.500 0.072 0.000 2.771 372 R HA 0.564 4.906 4.340 0.003 0.000 0.274 372 R C -1.027 175.318 176.300 0.074 0.000 0.987 372 R CA -0.642 55.508 56.100 0.084 0.000 0.908 372 R CB 2.250 32.603 30.300 0.087 0.000 1.213 372 R HN -0.256 nan 8.270 nan 0.000 0.468 373 T N 0.657 115.271 114.554 0.101 0.000 2.971 373 T HA 0.476 4.828 4.350 0.003 0.000 0.304 373 T C -0.724 174.030 174.700 0.090 0.000 1.038 373 T CA -0.393 61.782 62.100 0.125 0.000 1.007 373 T CB 1.391 70.354 68.868 0.158 0.000 1.055 373 T HN 0.720 nan 8.240 nan 0.000 0.451 374 A N 2.823 125.681 122.820 0.063 0.000 2.586 374 A HA 0.586 4.908 4.320 0.003 0.000 0.231 374 A C 0.500 178.152 177.584 0.112 0.000 1.055 374 A CA 0.432 52.497 52.037 0.047 0.000 0.756 374 A CB -0.241 18.672 19.000 -0.145 0.000 0.988 374 A HN 1.374 nan 8.150 nan 0.000 0.509 375 A N 1.126 124.083 122.820 0.229 0.000 2.574 375 A HA 0.606 4.928 4.320 0.003 0.000 0.297 375 A C -1.052 176.667 177.584 0.225 0.000 1.062 375 A CA -0.419 51.733 52.037 0.192 0.000 0.686 375 A CB 1.399 20.455 19.000 0.094 0.000 1.285 375 A HN 1.357 nan 8.150 nan 0.000 0.403 376 V N 2.046 122.050 119.914 0.151 0.000 2.334 376 V HA 0.473 4.594 4.120 0.003 0.000 0.281 376 V C -0.192 175.828 176.094 -0.124 0.000 1.016 376 V CA -0.122 62.172 62.300 -0.010 0.000 0.832 376 V CB 0.828 32.670 31.823 0.032 0.000 0.999 376 V HN 0.913 nan 8.190 nan 0.000 0.439 377 E N 2.559 122.640 120.200 -0.199 0.000 2.266 377 E HA 0.838 5.189 4.350 0.003 0.000 0.268 377 E C 0.046 176.496 176.600 -0.251 0.000 0.879 377 E CA -0.496 55.816 56.400 -0.148 0.000 0.762 377 E CB 2.646 32.378 29.700 0.052 0.000 1.199 377 E HN 0.867 nan 8.360 nan 0.000 0.422 378 G N 1.929 110.446 108.800 -0.471 0.000 2.441 378 G HA2 0.376 4.338 3.960 0.003 0.000 0.294 378 G HA3 0.376 4.338 3.960 0.003 0.000 0.294 378 G C -2.895 171.782 174.900 -0.372 0.000 1.393 378 G CA -0.800 43.867 45.100 -0.722 0.000 0.796 378 G HN 0.391 nan 8.290 nan 0.000 0.494 379 P HA 0.791 nan 4.420 nan 0.000 0.280 379 P C -1.536 175.509 177.300 -0.425 0.000 1.272 379 P CA -0.508 62.516 63.100 -0.127 0.000 0.819 379 P CB 1.238 33.053 31.700 0.192 0.000 1.122 380 F N -1.162 118.822 119.950 0.057 0.000 2.578 380 F HA 0.287 4.816 4.527 0.003 0.000 0.311 380 F C -0.019 175.817 175.800 0.060 0.000 1.094 380 F CA -0.973 57.063 58.000 0.060 0.000 0.923 380 F CB 2.018 41.074 39.000 0.093 0.000 1.230 380 F HN 0.020 nan 8.300 nan 0.000 0.450 381 V N 0.461 120.499 119.914 0.206 0.000 2.432 381 V HA 0.821 4.943 4.120 0.003 0.000 0.275 381 V C -0.184 175.968 176.094 0.095 0.000 1.043 381 V CA -0.392 61.985 62.300 0.127 0.000 0.925 381 V CB 0.401 32.271 31.823 0.080 0.000 0.985 381 V HN 0.873 nan 8.190 nan 0.000 0.466 382 T N 1.556 116.150 114.554 0.068 0.000 2.841 382 T HA 0.585 4.937 4.350 0.003 0.000 0.296 382 T C -0.550 174.158 174.700 0.013 0.000 1.166 382 T CA -0.863 61.244 62.100 0.011 0.000 1.007 382 T CB 1.573 70.425 68.868 -0.026 0.000 1.253 382 T HN 0.467 nan 8.240 nan 0.000 0.511 383 L N 2.594 123.813 121.223 -0.007 0.000 2.400 383 L HA 0.313 4.655 4.340 0.003 0.000 0.262 383 L C 1.354 178.232 176.870 0.014 0.000 1.309 383 L CA 1.351 56.192 54.840 0.002 0.000 1.186 383 L CB -1.491 40.563 42.059 -0.008 0.000 1.375 383 L HN 1.061 nan 8.230 nan 0.000 0.433 384 D N 3.407 123.823 120.400 0.026 0.000 2.119 384 D HA -0.228 4.414 4.640 0.003 0.000 0.199 384 D C 1.420 177.740 176.300 0.033 0.000 0.987 384 D CA 2.062 56.083 54.000 0.035 0.000 0.858 384 D CB -0.315 40.511 40.800 0.044 0.000 1.008 384 D HN 0.517 nan 8.370 nan 0.000 0.450 385 M N -0.425 119.192 119.600 0.028 0.000 2.696 385 M HA 0.293 4.775 4.480 0.003 0.000 0.220 385 M C 0.748 177.069 176.300 0.035 0.000 1.133 385 M CA 0.770 56.088 55.300 0.029 0.000 1.016 385 M CB -0.775 31.838 32.600 0.021 0.000 1.740 385 M HN 0.628 nan 8.290 nan 0.000 0.502 386 E N 0.215 120.439 120.200 0.041 0.000 4.217 386 E HA -0.165 4.187 4.350 0.003 0.000 0.365 386 E C -0.850 175.775 176.600 0.042 0.000 0.647 386 E CA 0.819 57.247 56.400 0.047 0.000 1.399 386 E CB -0.825 28.903 29.700 0.047 0.000 1.766 386 E HN 0.533 nan 8.360 nan 0.000 0.394 387 D N -0.247 120.171 120.400 0.030 0.000 3.060 387 D HA 0.164 4.806 4.640 0.003 0.000 0.245 387 D C 0.394 176.711 176.300 0.027 0.000 1.274 387 D CA 0.025 54.038 54.000 0.022 0.000 0.864 387 D CB -0.198 40.606 40.800 0.007 0.000 1.073 387 D HN 0.167 nan 8.370 nan 0.000 0.473 388 c N -0.372 118.257 118.600 0.049 0.000 3.364 388 c HA 0.318 4.890 4.570 0.003 0.000 0.340 388 c C 1.583 175.736 174.090 0.105 0.000 1.336 388 c CA -0.457 55.911 56.329 0.066 0.000 1.778 388 c CB -0.203 42.356 42.510 0.081 0.000 2.398 388 c HN 0.409 nan 8.230 nan 0.000 0.667 389 G N -0.225 108.635 108.800 0.100 0.000 2.491 389 G HA2 0.315 4.277 3.960 0.003 0.000 0.238 389 G HA3 0.315 4.277 3.960 0.003 0.000 0.238 389 G C -1.065 173.931 174.900 0.161 0.000 1.277 389 G CA 0.301 45.482 45.100 0.135 0.000 0.851 389 G HN 0.495 nan 8.290 nan 0.000 0.573 390 Y N 2.409 122.757 120.300 0.080 0.000 2.352 390 Y HA 0.442 4.994 4.550 0.003 0.000 0.339 390 Y C 0.109 176.051 175.900 0.071 0.000 0.992 390 Y CA -1.045 57.108 58.100 0.088 0.000 1.100 390 Y CB 1.169 39.713 38.460 0.139 0.000 1.192 390 Y HN 0.524 nan 8.280 nan 0.000 0.458 391 N N 0.000 118.451 118.700 -0.415 0.000 1.763 391 N HA 0.000 4.742 4.740 0.003 0.000 0.220 391 N CA 0.000 52.917 53.050 -0.222 0.000 0.885 391 N CB 0.000 38.396 38.487 -0.152 0.000 1.341 391 N HN 0.000 nan 8.380 nan 0.000 0.667