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 2w3r_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEIAFLLNGE TRRVRIEDPT QSLLEWLRAE GLTGTKEGCN EGDCGACTVM DATA SEQUENCE IRDAAGSRAV NACLMMLPQI AGKALRTIEG IAAPDGRLHP VQQAMIDHHG DATA SEQUENCE SQCGFCTPGF IVSMAAAHDR DRKDYDDLLA GNLCRCTGYA PILRAAEAAA DATA SEQUENCE GEPPADWLQA DAAFTLXXXX XXXXXXXXPA FLPETSDALA DWYLAHPEAT DATA SEQUENCE LIAGGTDVSL WVTKALRDLP EVAFLSHCKD LAQIRETPDG YGIGAGVTIA DATA SEQUENCE ALRAFAEGPH PALAGLLRRF ASEQVRQVAT IGGNIANGSP IGDGPPALIA DATA SEQUENCE MGASLTLRRG QERRRMPLED FFLEYRKQDR RPGEFVESVT LPKSAPGLRC DATA SEQUENCE YKLSKRFDQD ISAVCGCLNL TLKGSKIETA RIAFGGMAGV PKRAAAFEAA DATA SEQUENCE LIGQDFREDT IAAALPLLAQ DFTPLSDMRA SAAYRMNAAQ AMALRYVREL DATA SEQUENCE SGEAVAVLEV MP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 E N 5.830 126.025 120.200 -0.009 0.000 2.218 2 E HA 0.691 5.041 4.350 0.000 0.000 0.263 2 E C -1.399 175.185 176.600 -0.026 0.000 0.879 2 E CA -0.727 55.667 56.400 -0.010 0.000 0.762 2 E CB 1.652 31.350 29.700 -0.004 0.000 1.166 2 E HN 0.691 nan 8.360 nan 0.000 0.415 3 I N 0.611 121.169 120.570 -0.021 0.000 3.076 3 I HA 0.939 5.109 4.170 0.000 0.000 0.313 3 I C -0.780 175.342 176.117 0.008 0.000 1.053 3 I CA -0.953 60.340 61.300 -0.012 0.000 1.048 3 I CB 2.086 40.078 38.000 -0.014 0.000 1.264 3 I HN 0.471 nan 8.210 nan 0.000 0.498 4 A N 2.508 125.358 122.820 0.050 0.000 2.486 4 A HA 0.865 5.186 4.320 0.000 0.000 0.300 4 A C -1.109 176.588 177.584 0.188 0.000 1.048 4 A CA -0.471 51.575 52.037 0.014 0.000 0.696 4 A CB 1.144 20.162 19.000 0.032 0.000 1.278 4 A HN 0.893 nan 8.150 nan 0.000 0.405 5 F N -0.310 119.650 119.950 0.017 0.000 2.662 5 F HA 0.737 5.263 4.527 -0.001 0.000 0.312 5 F C -1.357 174.252 175.800 -0.319 0.000 1.113 5 F CA -1.323 56.617 58.000 -0.100 0.000 0.951 5 F CB 1.422 40.326 39.000 -0.161 0.000 1.344 5 F HN 0.394 nan 8.300 nan 0.000 0.462 6 L N 3.289 124.200 121.223 -0.520 0.000 2.282 6 L HA 0.513 4.853 4.340 0.000 0.000 0.287 6 L C -0.975 175.820 176.870 -0.124 0.000 1.075 6 L CA -0.595 53.907 54.840 -0.564 0.000 0.839 6 L CB 0.622 42.074 42.059 -1.012 0.000 1.219 6 L HN 0.692 nan 8.230 nan 0.000 0.434 7 L N 5.826 127.043 121.223 -0.010 0.000 2.260 7 L HA 0.409 4.749 4.340 0.000 0.000 0.289 7 L C 0.384 177.290 176.870 0.059 0.000 1.057 7 L CA 0.271 55.192 54.840 0.135 0.000 0.811 7 L CB 0.057 42.284 42.059 0.280 0.000 1.184 7 L HN 0.709 nan 8.230 nan 0.000 0.429 8 N N 4.544 123.279 118.700 0.058 0.000 2.716 8 N HA -0.228 4.512 4.740 0.000 0.000 0.250 8 N C 0.943 176.479 175.510 0.043 0.000 1.033 8 N CA 1.214 54.298 53.050 0.058 0.000 0.727 8 N CB -1.219 37.307 38.487 0.064 0.000 0.950 8 N HN 1.184 nan 8.380 nan 0.000 0.541 9 G N -1.173 107.635 108.800 0.013 0.000 2.176 9 G HA2 -0.288 3.672 3.960 0.000 0.000 0.253 9 G HA3 -0.288 3.672 3.960 0.000 0.000 0.253 9 G C -0.281 174.611 174.900 -0.013 0.000 0.979 9 G CA 0.488 45.595 45.100 0.011 0.000 0.641 9 G HN 0.527 nan 8.290 nan 0.000 0.530 10 E N 1.083 121.260 120.200 -0.037 0.000 2.210 10 E HA 0.465 4.815 4.350 0.000 0.000 0.266 10 E C 0.356 176.897 176.600 -0.099 0.000 0.883 10 E CA -0.189 56.187 56.400 -0.040 0.000 0.761 10 E CB 1.498 31.187 29.700 -0.017 0.000 1.156 10 E HN 0.358 nan 8.360 nan 0.000 0.412 11 T N 0.955 115.469 114.554 -0.067 0.000 2.916 11 T HA 0.365 4.715 4.350 0.000 0.000 0.303 11 T C 0.078 174.682 174.700 -0.159 0.000 1.025 11 T CA -0.473 61.579 62.100 -0.080 0.000 1.142 11 T CB 0.907 69.812 68.868 0.062 0.000 0.947 11 T HN 0.337 nan 8.240 nan 0.000 0.544 12 R N 1.281 121.586 120.500 -0.325 0.000 2.522 12 R HA 0.428 4.768 4.340 0.000 0.000 0.283 12 R C -1.127 174.850 176.300 -0.539 0.000 1.074 12 R CA -0.554 55.270 56.100 -0.461 0.000 0.925 12 R CB 1.457 31.326 30.300 -0.719 0.000 1.205 12 R HN 0.762 nan 8.270 nan 0.000 0.436 13 R N 3.137 123.475 120.500 -0.270 0.000 2.393 13 R HA 0.555 4.895 4.340 0.000 0.000 0.315 13 R C -0.995 175.263 176.300 -0.071 0.000 0.952 13 R CA -0.930 55.071 56.100 -0.166 0.000 0.842 13 R CB 2.032 32.286 30.300 -0.077 0.000 1.163 13 R HN 0.262 nan 8.270 nan 0.000 0.450 14 V N 3.308 123.203 119.914 -0.032 0.000 2.495 14 V HA 0.400 4.520 4.120 0.000 0.000 0.298 14 V C 0.226 176.355 176.094 0.059 0.000 1.031 14 V CA -0.919 61.427 62.300 0.077 0.000 0.871 14 V CB 2.007 33.897 31.823 0.110 0.000 0.988 14 V HN 0.621 nan 8.190 nan 0.000 0.432 15 R N 4.067 124.617 120.500 0.083 0.000 2.235 15 R HA 0.475 4.815 4.340 0.000 0.000 0.338 15 R C -0.642 175.699 176.300 0.069 0.000 1.087 15 R CA -0.336 55.800 56.100 0.060 0.000 0.948 15 R CB 0.262 30.596 30.300 0.057 0.000 1.099 15 R HN 0.661 nan 8.270 nan 0.000 0.483 16 I N 4.015 124.610 120.570 0.042 0.000 2.452 16 I HA -0.014 4.156 4.170 0.000 0.000 0.287 16 I C 0.961 177.108 176.117 0.051 0.000 1.079 16 I CA 0.523 61.847 61.300 0.040 0.000 1.387 16 I CB 1.191 39.191 38.000 -0.001 0.000 1.404 16 I HN 0.667 nan 8.210 nan 0.000 0.522 17 E N 2.580 122.820 120.200 0.066 0.000 2.364 17 E HA 0.013 4.363 4.350 0.000 0.000 0.203 17 E C -0.225 176.419 176.600 0.073 0.000 0.888 17 E CA 0.102 56.542 56.400 0.066 0.000 0.989 17 E CB 0.588 30.327 29.700 0.066 0.000 0.985 17 E HN 0.490 nan 8.360 nan 0.000 0.499 18 D N 1.165 121.613 120.400 0.080 0.000 2.454 18 D HA 0.092 4.732 4.640 0.000 0.000 0.225 18 D C -1.759 174.593 176.300 0.087 0.000 1.081 18 D CA -2.343 51.709 54.000 0.086 0.000 0.864 18 D CB 1.421 42.275 40.800 0.090 0.000 1.040 18 D HN -0.092 nan 8.370 nan 0.000 0.517 19 P HA -0.035 nan 4.420 nan 0.000 0.231 19 P C 1.213 178.627 177.300 0.190 0.000 1.168 19 P CA 0.444 63.630 63.100 0.143 0.000 0.779 19 P CB 0.461 32.295 31.700 0.223 0.000 0.844 20 T N -1.265 113.383 114.554 0.157 0.000 3.067 20 T HA -0.019 4.331 4.350 0.000 0.000 0.261 20 T C 0.973 175.737 174.700 0.107 0.000 1.110 20 T CA 0.123 62.313 62.100 0.149 0.000 1.113 20 T CB -0.421 68.517 68.868 0.118 0.000 0.917 20 T HN 0.113 nan 8.240 nan 0.000 0.499 21 Q N 2.129 121.983 119.800 0.089 0.000 2.361 21 Q HA 0.147 4.488 4.340 0.000 0.000 0.276 21 Q C -0.032 176.000 176.000 0.052 0.000 1.022 21 Q CA -0.162 55.690 55.803 0.081 0.000 0.898 21 Q CB 0.600 29.400 28.738 0.104 0.000 1.246 21 Q HN 0.484 nan 8.270 nan 0.000 0.410 22 S N 2.667 118.402 115.700 0.058 0.000 2.646 22 S HA 0.127 4.597 4.470 0.000 0.000 0.276 22 S C 0.811 175.438 174.600 0.045 0.000 1.222 22 S CA -0.845 57.372 58.200 0.029 0.000 1.014 22 S CB 1.140 64.358 63.200 0.030 0.000 0.991 22 S HN 0.724 nan 8.310 nan 0.000 0.533 23 L N 1.876 123.091 121.223 -0.014 0.000 2.079 23 L HA 0.009 4.349 4.340 0.000 0.000 0.210 23 L C 2.077 179.006 176.870 0.098 0.000 1.081 23 L CA 1.660 56.495 54.840 -0.007 0.000 0.752 23 L CB -1.262 40.734 42.059 -0.105 0.000 0.896 23 L HN 0.880 nan 8.230 nan 0.000 0.433 24 L N -0.435 120.825 121.223 0.062 0.000 2.017 24 L HA -0.181 4.159 4.340 0.000 0.000 0.208 24 L C 2.479 179.403 176.870 0.090 0.000 1.073 24 L CA 1.780 56.659 54.840 0.065 0.000 0.745 24 L CB -0.862 41.221 42.059 0.040 0.000 0.894 24 L HN 0.342 nan 8.230 nan 0.000 0.432 25 E N -1.025 119.235 120.200 0.100 0.000 2.058 25 E HA -0.303 4.047 4.350 0.000 0.000 0.194 25 E C 1.967 178.639 176.600 0.120 0.000 0.997 25 E CA 1.837 58.294 56.400 0.097 0.000 0.801 25 E CB -0.926 28.834 29.700 0.099 0.000 0.746 25 E HN 0.725 nan 8.360 nan 0.000 0.450 26 W N 1.867 123.165 121.300 -0.003 0.000 2.353 26 W HA -0.147 4.517 4.660 0.006 0.000 0.319 26 W C 2.237 178.763 176.519 0.012 0.000 1.207 26 W CA 1.532 58.881 57.345 0.006 0.000 1.291 26 W CB -0.482 28.975 29.460 -0.004 0.000 1.159 26 W HN -0.048 nan 8.180 nan 0.000 0.478 27 L N 0.365 121.757 121.223 0.282 0.000 2.012 27 L HA -0.257 4.083 4.340 0.000 0.000 0.210 27 L C 2.717 179.542 176.870 -0.076 0.000 1.073 27 L CA 1.776 56.683 54.840 0.111 0.000 0.748 27 L CB -0.920 41.256 42.059 0.195 0.000 0.891 27 L HN -0.021 nan 8.230 nan 0.000 0.431 28 R N -0.300 120.180 120.500 -0.033 0.000 2.115 28 R HA -0.077 4.264 4.340 0.000 0.000 0.230 28 R C 2.338 178.579 176.300 -0.098 0.000 1.111 28 R CA 1.171 57.242 56.100 -0.048 0.000 0.976 28 R CB -0.393 29.902 30.300 -0.007 0.000 0.870 28 R HN 0.353 nan 8.270 nan 0.000 0.445 29 A N 1.048 123.782 122.820 -0.143 0.000 2.066 29 A HA -0.098 4.222 4.320 0.000 0.000 0.218 29 A C 1.706 179.124 177.584 -0.278 0.000 1.157 29 A CA 0.978 52.906 52.037 -0.181 0.000 0.670 29 A CB -0.035 18.861 19.000 -0.173 0.000 0.804 29 A HN 0.107 nan 8.150 nan 0.000 0.453 30 E N -1.257 118.692 120.200 -0.418 0.000 2.358 30 E HA 0.078 4.429 4.350 0.000 0.000 0.195 30 E C 1.430 177.889 176.600 -0.234 0.000 1.010 30 E CA 0.834 56.965 56.400 -0.448 0.000 0.856 30 E CB -0.051 29.213 29.700 -0.727 0.000 0.795 30 E HN 0.776 nan 8.360 nan 0.000 0.504 31 G N 0.869 109.570 108.800 -0.165 0.000 2.179 31 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 31 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 31 G C 0.395 175.253 174.900 -0.070 0.000 0.990 31 G CA 0.091 45.133 45.100 -0.097 0.000 0.646 31 G HN 0.242 nan 8.290 nan 0.000 0.517 32 L N 2.274 123.452 121.223 -0.076 0.000 2.382 32 L HA 0.298 4.638 4.340 0.000 0.000 0.259 32 L C 1.727 178.582 176.870 -0.025 0.000 1.291 32 L CA 0.560 55.380 54.840 -0.033 0.000 1.176 32 L CB 0.442 42.501 42.059 -0.000 0.000 1.373 32 L HN 0.200 nan 8.230 nan 0.000 0.426 33 T N 0.108 114.645 114.554 -0.028 0.000 3.219 33 T HA 0.060 4.410 4.350 0.000 0.000 0.249 33 T C 1.681 176.358 174.700 -0.038 0.000 1.099 33 T CA 0.750 62.834 62.100 -0.027 0.000 0.988 33 T CB 0.113 68.970 68.868 -0.019 0.000 0.999 33 T HN 0.714 nan 8.240 nan 0.000 0.550 34 G N 0.614 109.391 108.800 -0.039 0.000 2.464 34 G HA2 -0.010 3.950 3.960 0.000 0.000 0.217 34 G HA3 -0.010 3.950 3.960 0.000 0.000 0.217 34 G C 0.738 175.584 174.900 -0.090 0.000 1.138 34 G CA 0.287 45.352 45.100 -0.057 0.000 0.793 34 G HN 0.473 nan 8.290 nan 0.000 0.539 35 T N 2.558 117.073 114.554 -0.065 0.000 2.761 35 T HA 0.387 4.737 4.350 0.000 0.000 0.296 35 T C -0.005 174.633 174.700 -0.103 0.000 0.934 35 T CA -0.209 61.848 62.100 -0.072 0.000 1.091 35 T CB 1.418 70.271 68.868 -0.024 0.000 0.896 35 T HN -0.045 nan 8.240 nan 0.000 0.515 36 K N 2.597 122.892 120.400 -0.174 0.000 2.095 36 K HA 0.385 4.705 4.320 0.000 0.000 0.252 36 K C 0.098 176.682 176.600 -0.028 0.000 0.977 36 K CA -0.659 55.488 56.287 -0.234 0.000 0.900 36 K CB 1.539 33.599 32.500 -0.734 0.000 1.060 36 K HN 0.650 nan 8.250 nan 0.000 0.449 37 E N 0.299 120.568 120.200 0.114 0.000 2.129 37 E HA 0.364 4.714 4.350 0.000 0.000 0.268 37 E C 0.005 176.764 176.600 0.264 0.000 0.900 37 E CA -0.431 56.061 56.400 0.154 0.000 0.755 37 E CB 0.947 30.718 29.700 0.119 0.000 1.117 37 E HN 0.760 nan 8.360 nan 0.000 0.410 38 G N 2.350 111.275 108.800 0.209 0.000 2.748 38 G HA2 -0.029 3.931 3.960 0.000 0.000 0.204 38 G HA3 -0.029 3.931 3.960 0.000 0.000 0.204 38 G C 0.950 175.916 174.900 0.110 0.000 1.095 38 G CA 0.755 45.979 45.100 0.208 0.000 0.775 38 G HN 0.701 nan 8.290 nan 0.000 0.531 39 C N -3.421 115.932 119.300 0.088 0.000 4.263 39 C HA 0.420 4.880 4.460 0.000 0.000 0.563 39 C C 1.093 176.115 174.990 0.054 0.000 1.346 39 C CA 0.409 59.464 59.018 0.062 0.000 2.528 39 C CB -0.435 27.337 27.740 0.054 0.000 3.692 39 C HN 0.380 nan 8.230 nan 0.000 0.515 40 N N 1.528 120.261 118.700 0.054 0.000 2.741 40 N HA -0.213 4.527 4.740 0.000 0.000 0.250 40 N C 0.320 175.851 175.510 0.036 0.000 1.115 40 N CA 1.226 54.303 53.050 0.045 0.000 0.724 40 N CB -0.670 37.847 38.487 0.049 0.000 1.090 40 N HN 0.849 nan 8.380 nan 0.000 0.558 41 E N -1.212 119.008 120.200 0.033 0.000 2.641 41 E HA 0.178 4.528 4.350 0.000 0.000 0.224 41 E C 1.140 177.750 176.600 0.017 0.000 0.951 41 E CA 0.569 56.986 56.400 0.027 0.000 1.102 41 E CB 0.557 30.277 29.700 0.033 0.000 1.091 41 E HN 0.480 nan 8.360 nan 0.000 0.507 42 G N 1.815 110.623 108.800 0.015 0.000 2.176 42 G HA2 -0.305 3.655 3.960 0.000 0.000 0.253 42 G HA3 -0.305 3.655 3.960 0.000 0.000 0.253 42 G C 0.503 175.407 174.900 0.007 0.000 0.979 42 G CA 0.719 45.822 45.100 0.006 0.000 0.641 42 G HN 0.306 nan 8.290 nan 0.000 0.530 43 D N -0.950 119.459 120.400 0.015 0.000 2.240 43 D HA 0.114 4.755 4.640 0.000 0.000 0.206 43 D C 2.567 178.880 176.300 0.021 0.000 0.963 43 D CA 1.469 55.479 54.000 0.016 0.000 0.863 43 D CB -0.069 40.744 40.800 0.022 0.000 0.973 43 D HN 0.721 nan 8.370 nan 0.000 0.501 44 C N -2.011 117.307 119.300 0.030 0.000 2.558 44 C HA 0.604 5.064 4.460 0.000 0.000 0.288 44 C C 2.091 177.088 174.990 0.013 0.000 1.338 44 C CA 0.407 59.453 59.018 0.046 0.000 1.760 44 C CB -0.171 27.617 27.740 0.081 0.000 2.159 44 C HN 0.375 nan 8.230 nan 0.000 0.518 45 G N 0.613 109.407 108.800 -0.010 0.000 2.175 45 G HA2 -0.107 3.853 3.960 0.000 0.000 0.244 45 G HA3 -0.107 3.853 3.960 0.000 0.000 0.244 45 G C 1.178 176.048 174.900 -0.049 0.000 0.982 45 G CA 0.643 45.707 45.100 -0.060 0.000 0.641 45 G HN 1.440 nan 8.290 nan 0.000 0.527 46 A N -0.083 122.742 122.820 0.008 0.000 2.125 46 A HA 0.144 4.464 4.320 0.000 0.000 0.219 46 A C 2.360 179.917 177.584 -0.044 0.000 1.156 46 A CA 2.433 54.474 52.037 0.006 0.000 0.671 46 A CB -0.848 18.207 19.000 0.092 0.000 0.794 46 A HN 1.876 nan 8.150 nan 0.000 0.459 47 C N -2.223 117.060 119.300 -0.027 0.000 2.881 47 C HA 0.393 4.853 4.460 0.000 0.000 0.290 47 C C 0.680 175.648 174.990 -0.037 0.000 1.362 47 C CA -0.475 58.524 59.018 -0.031 0.000 1.757 47 C CB -1.953 25.782 27.740 -0.009 0.000 2.265 47 C HN 0.293 nan 8.230 nan 0.000 0.600 48 T N 3.191 117.716 114.554 -0.049 0.000 2.831 48 T HA 0.366 4.717 4.350 0.000 0.000 0.291 48 T C 0.411 175.084 174.700 -0.045 0.000 0.981 48 T CA 0.749 62.816 62.100 -0.054 0.000 1.174 48 T CB 0.323 69.147 68.868 -0.074 0.000 0.929 48 T HN 0.859 nan 8.240 nan 0.000 0.532 49 V N 1.764 121.651 119.914 -0.045 0.000 2.960 49 V HA 0.726 4.846 4.120 0.000 0.000 0.315 49 V C -0.354 175.712 176.094 -0.046 0.000 1.087 49 V CA -1.463 60.812 62.300 -0.041 0.000 0.982 49 V CB 2.205 34.001 31.823 -0.045 0.000 1.039 49 V HN 0.855 nan 8.190 nan 0.000 0.437 50 M N 4.166 123.742 119.600 -0.040 0.000 2.149 50 M HA 0.665 5.145 4.480 0.000 0.000 0.342 50 M C -0.948 175.324 176.300 -0.047 0.000 1.068 50 M CA -0.753 54.523 55.300 -0.040 0.000 0.991 50 M CB 1.081 33.663 32.600 -0.030 0.000 1.596 50 M HN 0.880 nan 8.290 nan 0.000 0.439 51 I N 1.915 122.452 120.570 -0.055 0.000 2.493 51 I HA 0.690 4.860 4.170 0.000 0.000 0.298 51 I C -0.919 175.172 176.117 -0.042 0.000 0.998 51 I CA -0.818 60.445 61.300 -0.061 0.000 1.137 51 I CB 1.832 39.781 38.000 -0.085 0.000 1.310 51 I HN 0.764 nan 8.210 nan 0.000 0.445 52 R N 3.109 123.592 120.500 -0.029 0.000 2.686 52 R HA 0.551 4.891 4.340 0.000 0.000 0.283 52 R C -1.710 174.601 176.300 0.019 0.000 0.978 52 R CA -0.299 55.796 56.100 -0.008 0.000 0.897 52 R CB 1.948 32.248 30.300 0.001 0.000 1.192 52 R HN 1.028 nan 8.270 nan 0.000 0.457 53 D N 2.139 122.553 120.400 0.022 0.000 3.344 53 D HA 0.257 4.897 4.640 0.000 0.000 0.308 53 D C 0.447 176.766 176.300 0.032 0.000 1.356 53 D CA -0.246 53.782 54.000 0.046 0.000 0.998 53 D CB -0.084 40.732 40.800 0.027 0.000 1.370 53 D HN 0.342 nan 8.370 nan 0.000 0.610 54 A N -0.160 122.674 122.820 0.023 0.000 1.933 54 A HA 0.188 4.508 4.320 0.000 0.000 0.218 54 A C 2.121 179.703 177.584 -0.004 0.000 1.175 54 A CA 2.564 54.607 52.037 0.009 0.000 0.628 54 A CB -1.430 17.572 19.000 0.002 0.000 0.814 54 A HN 0.703 nan 8.150 nan 0.000 0.444 55 A N -1.774 121.038 122.820 -0.013 0.000 2.119 55 A HA 0.434 4.754 4.320 0.000 0.000 0.217 55 A C 1.484 179.056 177.584 -0.020 0.000 1.153 55 A CA 1.721 53.745 52.037 -0.022 0.000 0.692 55 A CB -0.760 18.220 19.000 -0.033 0.000 0.799 55 A HN 2.003 nan 8.150 nan 0.000 0.458 56 G N -1.579 107.213 108.800 -0.015 0.000 2.280 56 G HA2 0.329 4.289 3.960 0.000 0.000 0.277 56 G HA3 0.329 4.289 3.960 0.000 0.000 0.277 56 G C -0.227 174.662 174.900 -0.017 0.000 1.288 56 G CA -0.025 45.065 45.100 -0.016 0.000 1.075 56 G HN 1.442 nan 8.290 nan 0.000 0.480 57 S N -0.515 115.172 115.700 -0.021 0.000 2.568 57 S HA 0.922 5.392 4.470 0.000 0.000 0.302 57 S C -0.220 174.363 174.600 -0.029 0.000 1.082 57 S CA 0.139 58.325 58.200 -0.023 0.000 1.009 57 S CB 2.307 65.495 63.200 -0.019 0.000 1.069 57 S HN 1.589 nan 8.310 nan 0.000 0.500 58 R N -0.040 120.439 120.500 -0.034 0.000 2.710 58 R HA 0.764 5.105 4.340 0.000 0.000 0.270 58 R C -1.585 174.692 176.300 -0.039 0.000 1.021 58 R CA -1.186 54.892 56.100 -0.037 0.000 0.889 58 R CB 1.288 31.562 30.300 -0.043 0.000 1.243 58 R HN 0.795 nan 8.270 nan 0.000 0.464 59 A N 1.624 124.422 122.820 -0.037 0.000 2.276 59 A HA 0.617 4.938 4.320 0.000 0.000 0.316 59 A C 0.009 177.565 177.584 -0.047 0.000 1.229 59 A CA -0.531 51.481 52.037 -0.042 0.000 0.851 59 A CB 0.893 19.870 19.000 -0.038 0.000 1.165 59 A HN 0.751 nan 8.150 nan 0.000 0.513 60 V N 0.505 120.387 119.914 -0.052 0.000 3.040 60 V HA 0.553 4.674 4.120 0.000 0.000 0.312 60 V C -0.571 175.493 176.094 -0.051 0.000 1.115 60 V CA -1.469 60.800 62.300 -0.053 0.000 0.998 60 V CB 2.020 33.806 31.823 -0.063 0.000 1.042 60 V HN 0.731 nan 8.190 nan 0.000 0.433 61 N N 1.753 120.427 118.700 -0.044 0.000 2.442 61 N HA 0.333 5.073 4.740 0.000 0.000 0.265 61 N C 1.098 176.584 175.510 -0.041 0.000 1.138 61 N CA 0.476 53.504 53.050 -0.038 0.000 0.956 61 N CB 1.935 40.406 38.487 -0.026 0.000 1.067 61 N HN 1.015 nan 8.380 nan 0.000 0.474 62 A N 2.016 124.814 122.820 -0.037 0.000 1.969 62 A HA -0.165 4.155 4.320 0.000 0.000 0.218 62 A C 2.345 179.915 177.584 -0.023 0.000 1.169 62 A CA 1.210 53.225 52.037 -0.037 0.000 0.635 62 A CB -0.623 18.364 19.000 -0.022 0.000 0.810 62 A HN 0.903 nan 8.150 nan 0.000 0.445 63 C N -1.211 118.083 119.300 -0.010 0.000 2.440 63 C HA 0.099 4.559 4.460 0.000 0.000 0.278 63 C C 2.285 177.270 174.990 -0.008 0.000 1.295 63 C CA 0.851 59.871 59.018 0.003 0.000 1.738 63 C CB -1.636 26.112 27.740 0.014 0.000 1.987 63 C HN 0.456 nan 8.230 nan 0.000 0.492 64 L N -0.159 121.052 121.223 -0.020 0.000 2.492 64 L HA 0.191 4.532 4.340 0.000 0.000 0.223 64 L C 1.349 178.196 176.870 -0.039 0.000 1.132 64 L CA 0.329 55.150 54.840 -0.031 0.000 0.850 64 L CB -0.342 41.698 42.059 -0.032 0.000 0.966 64 L HN 0.435 nan 8.230 nan 0.000 0.454 65 M N 0.678 120.250 119.600 -0.048 0.000 2.209 65 M HA 0.400 4.880 4.480 0.000 0.000 0.355 65 M C -0.541 175.711 176.300 -0.080 0.000 1.171 65 M CA 0.002 55.258 55.300 -0.073 0.000 1.069 65 M CB 1.394 33.931 32.600 -0.105 0.000 1.622 65 M HN -0.081 nan 8.290 nan 0.000 0.459 66 M N 3.748 123.292 119.600 -0.092 0.000 2.528 66 M HA 0.307 4.788 4.480 0.000 0.000 0.318 66 M C 0.711 176.844 176.300 -0.277 0.000 1.195 66 M CA -0.579 54.650 55.300 -0.120 0.000 1.000 66 M CB 1.459 34.062 32.600 0.005 0.000 1.615 66 M HN 0.775 nan 8.290 nan 0.000 0.469 67 L N 1.484 122.534 121.223 -0.288 0.000 2.042 67 L HA -0.131 4.209 4.340 0.000 0.000 0.210 67 L C -0.641 175.975 176.870 -0.423 0.000 1.076 67 L CA 1.763 56.370 54.840 -0.389 0.000 0.749 67 L CB -1.430 40.415 42.059 -0.356 0.000 0.893 67 L HN 0.563 nan 8.230 nan 0.000 0.432 68 P HA -0.191 nan 4.420 nan 0.000 0.221 68 P C 1.244 178.292 177.300 -0.419 0.000 1.145 68 P CA 1.194 63.971 63.100 -0.537 0.000 0.795 68 P CB -0.028 31.144 31.700 -0.881 0.000 0.775 69 Q N -0.688 118.843 119.800 -0.449 0.000 2.311 69 Q HA -0.004 4.336 4.340 0.000 0.000 0.203 69 Q C 1.835 177.754 176.000 -0.134 0.000 0.954 69 Q CA 0.787 56.453 55.803 -0.228 0.000 0.885 69 Q CB -0.383 28.189 28.738 -0.277 0.000 0.963 69 Q HN 0.437 nan 8.270 nan 0.000 0.471 70 I N -2.889 117.546 120.570 -0.226 0.000 3.812 70 I HA 0.340 4.511 4.170 0.000 0.000 0.320 70 I C 0.511 176.572 176.117 -0.092 0.000 1.276 70 I CA -0.634 60.525 61.300 -0.234 0.000 1.164 70 I CB 0.082 37.791 38.000 -0.486 0.000 1.009 70 I HN -0.216 nan 8.210 nan 0.000 0.431 71 A N 1.804 124.612 122.820 -0.020 0.000 2.524 71 A HA 0.435 4.755 4.320 0.000 0.000 0.250 71 A C 1.545 179.199 177.584 0.116 0.000 1.078 71 A CA 0.616 52.672 52.037 0.032 0.000 0.761 71 A CB -0.657 18.262 19.000 -0.135 0.000 1.012 71 A HN 1.122 nan 8.150 nan 0.000 0.500 72 G N 1.955 110.873 108.800 0.197 0.000 2.162 72 G HA2 -0.233 3.728 3.960 0.000 0.000 0.260 72 G HA3 -0.233 3.728 3.960 0.000 0.000 0.260 72 G C 0.254 175.369 174.900 0.357 0.000 0.976 72 G CA 0.947 46.195 45.100 0.245 0.000 0.655 72 G HN 0.858 nan 8.290 nan 0.000 0.533 73 K N -0.366 120.207 120.400 0.289 0.000 2.280 73 K HA 0.802 5.122 4.320 0.000 0.000 0.234 73 K C -0.107 176.519 176.600 0.044 0.000 1.028 73 K CA -0.289 56.101 56.287 0.171 0.000 0.882 73 K CB 1.814 34.340 32.500 0.043 0.000 1.194 73 K HN 0.543 nan 8.250 nan 0.000 0.458 74 A N 1.734 124.536 122.820 -0.030 0.000 2.277 74 A HA 0.362 4.682 4.320 0.000 0.000 0.318 74 A C -1.158 176.382 177.584 -0.074 0.000 1.339 74 A CA -0.542 51.412 52.037 -0.138 0.000 0.875 74 A CB 0.113 19.045 19.000 -0.113 0.000 1.158 74 A HN 0.490 nan 8.150 nan 0.000 0.514 75 L N 2.707 123.898 121.223 -0.053 0.000 2.265 75 L HA 0.739 5.079 4.340 0.000 0.000 0.288 75 L C -0.064 176.805 176.870 -0.000 0.000 1.058 75 L CA -0.111 54.701 54.840 -0.047 0.000 0.809 75 L CB 0.864 42.864 42.059 -0.098 0.000 1.179 75 L HN 0.618 nan 8.230 nan 0.000 0.429 76 R N 2.858 123.355 120.500 -0.005 0.000 2.451 76 R HA 0.596 4.936 4.340 0.000 0.000 0.307 76 R C -0.476 175.834 176.300 0.017 0.000 0.965 76 R CA -0.067 56.046 56.100 0.022 0.000 0.865 76 R CB 1.038 31.352 30.300 0.024 0.000 1.174 76 R HN 0.865 nan 8.270 nan 0.000 0.455 77 T N 0.412 114.986 114.554 0.033 0.000 2.893 77 T HA 0.261 4.611 4.350 0.000 0.000 0.279 77 T C 1.239 175.954 174.700 0.024 0.000 0.991 77 T CA -0.615 61.499 62.100 0.023 0.000 0.950 77 T CB 0.582 69.470 68.868 0.033 0.000 1.223 77 T HN 0.380 nan 8.240 nan 0.000 0.585 78 I N 1.531 122.106 120.570 0.010 0.000 2.208 78 I HA -0.139 4.032 4.170 0.000 0.000 0.245 78 I C 2.309 178.439 176.117 0.022 0.000 1.097 78 I CA 1.714 63.019 61.300 0.009 0.000 1.363 78 I CB -0.703 37.291 38.000 -0.009 0.000 1.051 78 I HN 0.807 nan 8.210 nan 0.000 0.413 79 E N -0.235 119.977 120.200 0.019 0.000 2.515 79 E HA -0.043 4.307 4.350 0.000 0.000 0.201 79 E C 1.714 178.334 176.600 0.033 0.000 1.071 79 E CA 0.938 57.349 56.400 0.019 0.000 0.880 79 E CB -0.645 29.061 29.700 0.010 0.000 0.828 79 E HN 0.604 nan 8.360 nan 0.000 0.540 80 G N 0.691 109.525 108.800 0.057 0.000 3.192 80 G HA2 0.122 4.082 3.960 0.000 0.000 0.239 80 G HA3 0.122 4.082 3.960 0.000 0.000 0.239 80 G C 1.302 176.306 174.900 0.174 0.000 1.084 80 G CA -0.325 44.830 45.100 0.092 0.000 0.784 80 G HN 0.066 nan 8.290 nan 0.000 0.540 81 I N 1.648 122.311 120.570 0.155 0.000 2.617 81 I HA 0.124 4.294 4.170 0.000 0.000 0.256 81 I C 1.779 178.150 176.117 0.423 0.000 1.167 81 I CA 0.171 61.610 61.300 0.233 0.000 1.469 81 I CB -0.866 37.176 38.000 0.070 0.000 1.098 81 I HN 0.134 nan 8.210 nan 0.000 0.436 82 A N 1.111 124.055 122.820 0.206 0.000 2.316 82 A HA 0.655 4.975 4.320 0.000 0.000 0.284 82 A C 0.610 177.996 177.584 -0.330 0.000 1.115 82 A CA -0.182 51.885 52.037 0.051 0.000 0.812 82 A CB 0.353 19.338 19.000 -0.024 0.000 1.064 82 A HN 0.273 nan 8.150 nan 0.000 0.489 83 A N 2.770 124.996 122.820 -0.989 0.000 2.492 83 A HA 0.450 4.770 4.320 0.000 0.000 0.236 83 A C -1.349 175.828 177.584 -0.678 0.000 1.078 83 A CA -0.553 50.519 52.037 -1.607 0.000 0.773 83 A CB -0.480 17.453 19.000 -1.779 0.000 1.023 83 A HN 0.611 nan 8.150 nan 0.000 0.504 84 P HA -0.100 nan 4.420 nan 0.000 0.221 84 P C 0.553 177.737 177.300 -0.194 0.000 1.150 84 P CA 1.425 64.383 63.100 -0.237 0.000 0.800 84 P CB 0.003 31.617 31.700 -0.143 0.000 0.787 85 D N -1.810 118.453 120.400 -0.228 0.000 2.319 85 D HA 0.054 4.694 4.640 0.000 0.000 0.230 85 D C 1.298 177.502 176.300 -0.161 0.000 1.094 85 D CA 0.671 54.574 54.000 -0.160 0.000 0.856 85 D CB -0.361 40.357 40.800 -0.135 0.000 0.915 85 D HN 0.227 nan 8.370 nan 0.000 0.517 86 G N 1.679 110.359 108.800 -0.200 0.000 2.284 86 G HA2 -0.330 3.630 3.960 0.000 0.000 0.230 86 G HA3 -0.330 3.630 3.960 0.000 0.000 0.230 86 G C 0.468 175.268 174.900 -0.166 0.000 1.021 86 G CA -0.011 44.996 45.100 -0.154 0.000 0.619 86 G HN 0.514 nan 8.290 nan 0.000 0.510 87 R N 1.290 121.662 120.500 -0.214 0.000 2.504 87 R HA 0.350 4.690 4.340 0.000 0.000 0.291 87 R C 0.841 177.047 176.300 -0.156 0.000 0.974 87 R CA -0.118 55.878 56.100 -0.173 0.000 1.077 87 R CB -0.074 30.117 30.300 -0.182 0.000 0.926 87 R HN 0.371 nan 8.270 nan 0.000 0.407 88 L N 3.810 125.014 121.223 -0.031 0.000 2.452 88 L HA 0.087 4.427 4.340 0.000 0.000 0.267 88 L C 1.120 178.107 176.870 0.195 0.000 1.188 88 L CA -0.226 54.652 54.840 0.063 0.000 0.821 88 L CB 0.400 42.492 42.059 0.055 0.000 1.102 88 L HN 0.592 nan 8.230 nan 0.000 0.470 89 H N 3.864 123.060 119.070 0.211 0.000 2.815 89 H HA 0.052 4.608 4.556 0.000 0.000 0.350 89 H C -1.767 173.600 175.328 0.065 0.000 1.080 89 H CA -1.406 54.792 56.048 0.250 0.000 1.433 89 H CB 1.677 31.557 29.762 0.197 0.000 1.432 89 H HN 0.321 nan 8.280 nan 0.000 0.592 90 P HA -0.215 nan 4.420 nan 0.000 0.218 90 P C 1.663 178.981 177.300 0.030 0.000 1.150 90 P CA 0.944 63.985 63.100 -0.098 0.000 0.841 90 P CB 0.286 31.800 31.700 -0.310 0.000 0.784 91 V N -0.709 119.332 119.914 0.211 0.000 2.323 91 V HA -0.252 3.868 4.120 0.000 0.000 0.244 91 V C 2.560 178.699 176.094 0.075 0.000 1.041 91 V CA 1.801 64.165 62.300 0.107 0.000 1.025 91 V CB -1.178 30.670 31.823 0.041 0.000 0.656 91 V HN 0.154 nan 8.190 nan 0.000 0.451 92 Q N -0.535 119.331 119.800 0.110 0.000 2.061 92 Q HA -0.310 4.030 4.340 0.000 0.000 0.204 92 Q C 2.352 178.380 176.000 0.047 0.000 0.984 92 Q CA 2.079 57.924 55.803 0.071 0.000 0.846 92 Q CB -0.242 28.552 28.738 0.092 0.000 0.902 92 Q HN 0.565 nan 8.270 nan 0.000 0.421 93 Q N 0.558 120.390 119.800 0.054 0.000 2.084 93 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 93 Q C 1.828 177.844 176.000 0.026 0.000 0.978 93 Q CA 1.837 57.657 55.803 0.029 0.000 0.844 93 Q CB -0.405 28.350 28.738 0.030 0.000 0.898 93 Q HN 0.371 nan 8.270 nan 0.000 0.426 94 A N -0.064 122.782 122.820 0.044 0.000 1.933 94 A HA -0.147 4.173 4.320 0.000 0.000 0.218 94 A C 2.032 179.665 177.584 0.082 0.000 1.175 94 A CA 1.642 53.726 52.037 0.078 0.000 0.628 94 A CB -0.484 18.536 19.000 0.032 0.000 0.814 94 A HN 0.440 nan 8.150 nan 0.000 0.444 95 M N -0.617 118.997 119.600 0.023 0.000 2.229 95 M HA -0.029 4.451 4.480 0.000 0.000 0.264 95 M C 2.048 178.327 176.300 -0.035 0.000 1.063 95 M CA 1.202 56.500 55.300 -0.004 0.000 1.114 95 M CB -0.916 31.676 32.600 -0.013 0.000 1.387 95 M HN 0.452 nan 8.290 nan 0.000 0.420 96 I N 0.018 120.560 120.570 -0.046 0.000 2.252 96 I HA -0.272 3.898 4.170 0.000 0.000 0.245 96 I C 1.798 177.771 176.117 -0.239 0.000 1.102 96 I CA 0.993 62.233 61.300 -0.100 0.000 1.385 96 I CB -0.550 37.414 38.000 -0.060 0.000 1.064 96 I HN 0.184 nan 8.210 nan 0.000 0.414 97 D N 0.058 120.347 120.400 -0.185 0.000 2.144 97 D HA -0.159 4.481 4.640 0.000 0.000 0.200 97 D C 1.521 177.481 176.300 -0.567 0.000 0.978 97 D CA 1.559 55.368 54.000 -0.317 0.000 0.833 97 D CB -0.257 40.438 40.800 -0.174 0.000 0.961 97 D HN 0.472 nan 8.370 nan 0.000 0.470 98 H N -0.650 118.255 119.070 -0.275 0.000 2.505 98 H HA 0.162 4.718 4.556 0.000 0.000 0.286 98 H C -0.385 174.894 175.328 -0.082 0.000 1.072 98 H CA -0.216 55.737 56.048 -0.158 0.000 1.141 98 H CB -0.215 29.505 29.762 -0.070 0.000 1.550 98 H HN 0.134 nan 8.280 nan 0.000 0.547 99 H N -0.762 118.323 119.070 0.025 0.000 2.672 99 H HA -0.132 4.423 4.556 -0.000 0.000 0.325 99 H C 1.366 176.679 175.328 -0.024 0.000 1.158 99 H CA 0.713 56.756 56.048 -0.008 0.000 1.134 99 H CB -1.479 28.271 29.762 -0.020 0.000 1.553 99 H HN 0.719 nan 8.280 nan 0.000 0.419 100 G N 0.284 109.093 108.800 0.016 0.000 2.985 100 G HA2 0.140 4.101 3.960 0.000 0.000 0.209 100 G HA3 0.140 4.101 3.960 0.000 0.000 0.209 100 G C 0.648 175.484 174.900 -0.106 0.000 1.165 100 G CA 0.619 45.680 45.100 -0.066 0.000 0.776 100 G HN 0.579 nan 8.290 nan 0.000 0.541 101 S N -1.384 114.292 115.700 -0.040 0.000 2.538 101 S HA 0.578 5.048 4.470 0.000 0.000 0.288 101 S C 0.040 174.638 174.600 -0.004 0.000 1.108 101 S CA -0.687 57.493 58.200 -0.034 0.000 0.971 101 S CB 2.588 65.781 63.200 -0.010 0.000 1.041 101 S HN 0.169 nan 8.310 nan 0.000 0.483 102 Q N 1.033 120.827 119.800 -0.011 0.000 2.596 102 Q HA 0.107 4.447 4.340 0.000 0.000 0.190 102 Q C 2.274 178.285 176.000 0.017 0.000 0.905 102 Q CA 0.840 56.642 55.803 -0.001 0.000 0.846 102 Q CB -0.448 28.277 28.738 -0.021 0.000 1.117 102 Q HN 1.006 nan 8.270 nan 0.000 0.630 103 C N -0.155 119.162 119.300 0.027 0.000 2.468 103 C HA 0.374 4.834 4.460 0.000 0.000 0.277 103 C C 1.722 176.772 174.990 0.100 0.000 1.400 103 C CA 0.429 59.480 59.018 0.056 0.000 1.770 103 C CB -0.980 26.792 27.740 0.053 0.000 1.905 103 C HN 0.840 nan 8.230 nan 0.000 0.519 104 G N -0.461 108.395 108.800 0.093 0.000 2.162 104 G HA2 -0.358 3.602 3.960 0.000 0.000 0.260 104 G HA3 -0.358 3.602 3.960 0.000 0.000 0.260 104 G C 0.336 175.317 174.900 0.135 0.000 0.976 104 G CA 0.529 45.684 45.100 0.092 0.000 0.655 104 G HN 0.625 nan 8.290 nan 0.000 0.533 105 F N 0.947 120.921 119.950 0.040 0.000 2.335 105 F HA 0.061 4.585 4.527 -0.004 0.000 0.296 105 F C 2.794 178.645 175.800 0.084 0.000 1.091 105 F CA 2.090 60.121 58.000 0.051 0.000 1.399 105 F CB -0.170 38.854 39.000 0.041 0.000 1.067 105 F HN 0.547 nan 8.300 nan 0.000 0.520 106 C N -1.361 118.096 119.300 0.261 0.000 2.539 106 C HA 0.070 4.531 4.460 0.000 0.000 0.268 106 C C 2.416 177.586 174.990 0.299 0.000 1.395 106 C CA 0.720 59.907 59.018 0.282 0.000 1.757 106 C CB -1.662 26.326 27.740 0.414 0.000 1.851 106 C HN 0.387 nan 8.230 nan 0.000 0.545 107 T N 2.936 117.592 114.554 0.170 0.000 2.708 107 T HA -0.062 4.289 4.350 0.000 0.000 0.266 107 T C -0.295 174.474 174.700 0.115 0.000 1.037 107 T CA 2.436 64.620 62.100 0.138 0.000 1.146 107 T CB -1.292 67.607 68.868 0.052 0.000 0.865 107 T HN 0.440 nan 8.240 nan 0.000 0.435 108 P HA -0.054 nan 4.420 nan 0.000 0.215 108 P C 1.782 179.092 177.300 0.016 0.000 1.153 108 P CA 1.241 64.340 63.100 -0.002 0.000 0.853 108 P CB -0.521 31.137 31.700 -0.070 0.000 0.788 109 G N -1.489 107.318 108.800 0.011 0.000 2.440 109 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 109 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 109 G C 1.376 176.265 174.900 -0.018 0.000 1.154 109 G CA 0.414 45.501 45.100 -0.021 0.000 0.767 109 G HN 0.169 nan 8.290 nan 0.000 0.552 110 F N 0.577 120.532 119.950 0.008 0.000 2.102 110 F HA -0.021 4.506 4.527 -0.001 0.000 0.298 110 F C 2.662 178.461 175.800 -0.002 0.000 1.105 110 F CA 0.676 58.689 58.000 0.022 0.000 1.239 110 F CB 0.012 39.035 39.000 0.038 0.000 0.991 110 F HN 0.004 nan 8.300 nan 0.000 0.474 111 I N -0.467 120.211 120.570 0.180 0.000 2.163 111 I HA -0.253 3.917 4.170 0.000 0.000 0.243 111 I C 2.450 178.565 176.117 -0.003 0.000 1.085 111 I CA 1.249 62.588 61.300 0.065 0.000 1.347 111 I CB -1.358 36.661 38.000 0.032 0.000 1.044 111 I HN -0.038 nan 8.210 nan 0.000 0.408 112 V N 0.413 120.323 119.914 -0.007 0.000 2.332 112 V HA -0.262 3.858 4.120 0.000 0.000 0.248 112 V C 2.631 178.706 176.094 -0.032 0.000 1.055 112 V CA 1.944 64.223 62.300 -0.035 0.000 1.038 112 V CB -0.695 31.110 31.823 -0.030 0.000 0.651 112 V HN 0.364 nan 8.190 nan 0.000 0.450 113 S N -0.763 114.924 115.700 -0.022 0.000 2.382 113 S HA -0.158 4.312 4.470 0.000 0.000 0.228 113 S C 1.922 176.544 174.600 0.036 0.000 1.027 113 S CA 1.762 59.953 58.200 -0.016 0.000 0.991 113 S CB -0.281 62.879 63.200 -0.066 0.000 0.823 113 S HN 0.481 nan 8.310 nan 0.000 0.469 114 M N 0.587 120.224 119.600 0.060 0.000 2.156 114 M HA -0.003 4.477 4.480 0.000 0.000 0.264 114 M C 2.437 178.770 176.300 0.055 0.000 1.067 114 M CA 1.190 56.548 55.300 0.095 0.000 1.131 114 M CB -0.403 32.251 32.600 0.090 0.000 1.368 114 M HN 0.379 nan 8.290 nan 0.000 0.416 115 A N 0.312 123.082 122.820 -0.082 0.000 1.930 115 A HA -0.010 4.310 4.320 0.000 0.000 0.217 115 A C 2.305 179.871 177.584 -0.030 0.000 1.175 115 A CA 1.765 53.664 52.037 -0.230 0.000 0.627 115 A CB -0.774 17.934 19.000 -0.487 0.000 0.815 115 A HN 0.483 nan 8.150 nan 0.000 0.443 116 A N -0.131 122.682 122.820 -0.013 0.000 1.898 116 A HA 0.226 4.546 4.320 0.000 0.000 0.216 116 A C 2.478 180.085 177.584 0.040 0.000 1.181 116 A CA 1.829 53.870 52.037 0.007 0.000 0.620 116 A CB -0.926 18.068 19.000 -0.011 0.000 0.819 116 A HN 0.986 nan 8.150 nan 0.000 0.442 117 A N -1.359 121.504 122.820 0.073 0.000 1.902 117 A HA -0.218 4.102 4.320 0.000 0.000 0.217 117 A C 2.146 179.799 177.584 0.115 0.000 1.181 117 A CA 1.698 53.789 52.037 0.090 0.000 0.623 117 A CB -0.929 18.165 19.000 0.157 0.000 0.818 117 A HN 0.726 nan 8.150 nan 0.000 0.443 118 H N -0.485 118.632 119.070 0.077 0.000 2.389 118 H HA -0.152 4.404 4.556 0.001 0.000 0.299 118 H C 1.881 177.237 175.328 0.048 0.000 1.081 118 H CA 1.975 58.079 56.048 0.094 0.000 1.345 118 H CB -0.130 29.735 29.762 0.171 0.000 1.393 118 H HN 0.564 nan 8.280 nan 0.000 0.520 119 D N 0.185 120.662 120.400 0.129 0.000 2.123 119 D HA -0.131 4.509 4.640 0.000 0.000 0.196 119 D C 1.736 178.017 176.300 -0.032 0.000 0.992 119 D CA 1.181 55.206 54.000 0.041 0.000 0.833 119 D CB 0.030 40.847 40.800 0.028 0.000 0.954 119 D HN 0.251 nan 8.370 nan 0.000 0.455 120 R N -0.285 120.196 120.500 -0.031 0.000 2.427 120 R HA 0.095 4.435 4.340 0.000 0.000 0.262 120 R C -0.234 176.023 176.300 -0.072 0.000 0.943 120 R CA 0.318 56.389 56.100 -0.050 0.000 1.081 120 R CB 0.268 30.546 30.300 -0.038 0.000 1.166 120 R HN 0.070 nan 8.270 nan 0.000 0.534 121 D N 1.726 122.065 120.400 -0.102 0.000 2.697 121 D HA -0.170 4.470 4.640 0.000 0.000 0.235 121 D C -0.859 175.382 176.300 -0.099 0.000 1.167 121 D CA 0.665 54.590 54.000 -0.126 0.000 0.656 121 D CB -0.125 40.593 40.800 -0.136 0.000 1.025 121 D HN 0.028 nan 8.370 nan 0.000 0.419 122 R N 0.733 121.181 120.500 -0.087 0.000 2.428 122 R HA 0.434 4.774 4.340 0.000 0.000 0.294 122 R C 1.073 177.205 176.300 -0.281 0.000 1.000 122 R CA -0.456 55.560 56.100 -0.140 0.000 0.960 122 R CB 1.136 31.373 30.300 -0.105 0.000 1.076 122 R HN 0.229 nan 8.270 nan 0.000 0.475 123 K N 0.562 120.708 120.400 -0.422 0.000 2.477 123 K HA 0.034 4.354 4.320 0.000 0.000 0.208 123 K C -0.289 175.773 176.600 -0.898 0.000 1.117 123 K CA 0.003 55.785 56.287 -0.841 0.000 1.039 123 K CB 0.791 33.057 32.500 -0.389 0.000 0.937 123 K HN 0.530 nan 8.250 nan 0.000 0.570 124 D N 0.986 121.085 120.400 -0.501 0.000 2.688 124 D HA -0.045 4.596 4.640 0.000 0.000 0.228 124 D C 0.375 176.556 176.300 -0.199 0.000 1.116 124 D CA -0.195 53.637 54.000 -0.280 0.000 1.023 124 D CB -0.312 40.397 40.800 -0.152 0.000 1.100 124 D HN 0.199 nan 8.370 nan 0.000 0.487 125 Y N 0.564 120.868 120.300 0.007 0.000 2.224 125 Y HA -0.194 4.357 4.550 0.001 0.000 0.289 125 Y C 1.998 177.904 175.900 0.010 0.000 1.146 125 Y CA 0.823 58.935 58.100 0.020 0.000 1.182 125 Y CB -0.038 38.444 38.460 0.036 0.000 0.983 125 Y HN 0.159 nan 8.280 nan 0.000 0.524 126 D N 0.173 120.653 120.400 0.134 0.000 2.133 126 D HA -0.178 4.462 4.640 0.000 0.000 0.195 126 D C 1.463 177.776 176.300 0.020 0.000 0.997 126 D CA 1.609 55.642 54.000 0.054 0.000 0.840 126 D CB -0.241 40.575 40.800 0.027 0.000 0.947 126 D HN 0.457 nan 8.370 nan 0.000 0.452 127 D N -0.451 119.956 120.400 0.011 0.000 2.216 127 D HA -0.038 4.602 4.640 0.000 0.000 0.208 127 D C 2.209 178.509 176.300 0.000 0.000 0.960 127 D CA -0.011 53.988 54.000 -0.001 0.000 0.861 127 D CB 0.117 40.908 40.800 -0.014 0.000 0.985 127 D HN 0.075 nan 8.370 nan 0.000 0.493 128 L N 0.615 121.844 121.223 0.010 0.000 2.017 128 L HA -0.083 4.257 4.340 0.000 0.000 0.208 128 L C 2.189 179.065 176.870 0.010 0.000 1.073 128 L CA 1.414 56.264 54.840 0.018 0.000 0.745 128 L CB -0.737 41.354 42.059 0.053 0.000 0.894 128 L HN 0.022 nan 8.230 nan 0.000 0.432 129 L N -1.582 119.662 121.223 0.035 0.000 2.628 129 L HA 0.192 4.532 4.340 0.000 0.000 0.229 129 L C 2.257 179.079 176.870 -0.080 0.000 1.137 129 L CA 0.242 55.070 54.840 -0.020 0.000 0.909 129 L CB -0.494 41.642 42.059 0.128 0.000 1.137 129 L HN 0.111 nan 8.230 nan 0.000 0.470 130 A N 0.814 123.601 122.820 -0.054 0.000 1.917 130 A HA -0.162 4.159 4.320 0.000 0.000 0.219 130 A C 2.194 179.738 177.584 -0.068 0.000 1.182 130 A CA 1.872 53.871 52.037 -0.063 0.000 0.633 130 A CB -0.966 18.020 19.000 -0.023 0.000 0.819 130 A HN 0.428 nan 8.150 nan 0.000 0.448 131 G N -0.986 107.772 108.800 -0.071 0.000 3.061 131 G HA2 0.149 4.109 3.960 0.000 0.000 0.208 131 G HA3 0.149 4.109 3.960 0.000 0.000 0.208 131 G C 0.086 174.910 174.900 -0.127 0.000 1.175 131 G CA -0.059 44.999 45.100 -0.069 0.000 0.812 131 G HN 0.547 nan 8.290 nan 0.000 0.523 132 N N 0.265 118.831 118.700 -0.222 0.000 2.511 132 N HA 0.450 5.190 4.740 0.000 0.000 0.249 132 N C -0.614 174.850 175.510 -0.076 0.000 0.971 132 N CA -0.389 52.412 53.050 -0.415 0.000 0.938 132 N CB 1.813 39.565 38.487 -1.225 0.000 1.131 132 N HN -0.012 nan 8.380 nan 0.000 0.505 133 L N 1.683 122.974 121.223 0.113 0.000 2.326 133 L HA 0.487 4.827 4.340 0.000 0.000 0.278 133 L C -0.270 176.885 176.870 0.475 0.000 1.092 133 L CA -0.612 54.430 54.840 0.337 0.000 0.810 133 L CB 0.969 43.154 42.059 0.210 0.000 1.153 133 L HN 0.522 nan 8.230 nan 0.000 0.439 134 C N 3.488 123.078 119.300 0.484 0.000 2.482 134 C HA 0.477 4.937 4.460 0.000 0.000 0.317 134 C C 0.995 175.934 174.990 -0.086 0.000 1.197 134 C CA -0.635 58.469 59.018 0.144 0.000 1.432 134 C CB 1.628 29.319 27.740 -0.082 0.000 2.062 134 C HN 0.972 nan 8.230 nan 0.000 0.471 135 R N 2.292 122.773 120.500 -0.031 0.000 2.237 135 R HA 0.241 4.581 4.340 0.000 0.000 0.195 135 R C 1.496 177.742 176.300 -0.091 0.000 0.956 135 R CA 1.567 57.640 56.100 -0.045 0.000 1.029 135 R CB -0.595 29.706 30.300 0.001 0.000 0.972 135 R HN 0.882 nan 8.270 nan 0.000 0.493 136 C N -1.427 117.808 119.300 -0.108 0.000 2.568 136 C HA 0.131 4.591 4.460 0.000 0.000 0.284 136 C C 2.456 177.367 174.990 -0.133 0.000 1.338 136 C CA 0.870 59.831 59.018 -0.095 0.000 1.724 136 C CB -0.402 27.301 27.740 -0.062 0.000 2.131 136 C HN 0.633 nan 8.230 nan 0.000 0.513 137 T N -1.748 112.687 114.554 -0.200 0.000 3.014 137 T HA 0.273 4.623 4.350 0.000 0.000 0.263 137 T C 1.626 176.217 174.700 -0.181 0.000 1.078 137 T CA 1.641 63.632 62.100 -0.182 0.000 1.135 137 T CB -0.398 68.345 68.868 -0.208 0.000 0.895 137 T HN 1.119 nan 8.240 nan 0.000 0.480 138 G N 0.311 108.934 108.800 -0.295 0.000 2.143 138 G HA2 -0.312 3.649 3.960 0.000 0.000 0.249 138 G HA3 -0.312 3.649 3.960 0.000 0.000 0.249 138 G C 0.572 175.440 174.900 -0.053 0.000 0.981 138 G CA 0.363 45.357 45.100 -0.176 0.000 0.665 138 G HN 0.656 nan 8.290 nan 0.000 0.528 139 Y N -2.671 117.621 120.300 -0.012 0.000 3.035 139 Y HA -0.411 4.139 4.550 0.001 0.000 0.474 139 Y C 2.867 178.749 175.900 -0.030 0.000 1.222 139 Y CA 2.743 60.832 58.100 -0.018 0.000 2.575 139 Y CB -1.889 36.606 38.460 0.059 0.000 0.874 139 Y HN 1.238 nan 8.280 nan 0.000 0.516 140 A N 0.453 123.349 122.820 0.127 0.000 1.915 140 A HA -0.245 4.075 4.320 0.000 0.000 0.220 140 A C 0.011 177.613 177.584 0.031 0.000 1.198 140 A CA 2.535 54.615 52.037 0.073 0.000 0.647 140 A CB -1.802 17.235 19.000 0.060 0.000 0.825 140 A HN 0.536 nan 8.150 nan 0.000 0.456 141 P HA -0.104 nan 4.420 nan 0.000 0.218 141 P C 1.448 178.727 177.300 -0.034 0.000 1.149 141 P CA 1.059 64.173 63.100 0.023 0.000 0.817 141 P CB -0.169 31.551 31.700 0.032 0.000 0.785 142 I N -0.544 119.980 120.570 -0.078 0.000 2.286 142 I HA -0.164 4.006 4.170 0.000 0.000 0.245 142 I C 2.692 178.734 176.117 -0.126 0.000 1.104 142 I CA 0.852 62.074 61.300 -0.129 0.000 1.397 142 I CB -0.608 37.258 38.000 -0.224 0.000 1.072 142 I HN -0.131 nan 8.210 nan 0.000 0.417 143 L N 0.842 122.016 121.223 -0.081 0.000 2.042 143 L HA -0.238 4.103 4.340 0.000 0.000 0.210 143 L C 2.799 179.541 176.870 -0.214 0.000 1.076 143 L CA 1.735 56.493 54.840 -0.136 0.000 0.749 143 L CB -0.344 41.700 42.059 -0.024 0.000 0.893 143 L HN 0.258 nan 8.230 nan 0.000 0.432 144 R N -0.520 119.871 120.500 -0.182 0.000 2.081 144 R HA -0.143 4.198 4.340 0.000 0.000 0.235 144 R C 2.288 178.252 176.300 -0.559 0.000 1.131 144 R CA 1.355 57.273 56.100 -0.304 0.000 0.960 144 R CB -0.409 29.770 30.300 -0.202 0.000 0.856 144 R HN 0.432 nan 8.270 nan 0.000 0.436 145 A N 1.226 123.784 122.820 -0.436 0.000 1.930 145 A HA -0.066 4.254 4.320 0.000 0.000 0.217 145 A C 2.362 179.790 177.584 -0.260 0.000 1.175 145 A CA 1.543 53.373 52.037 -0.345 0.000 0.627 145 A CB -0.543 18.378 19.000 -0.133 0.000 0.815 145 A HN 0.389 nan 8.150 nan 0.000 0.443 146 A N -0.108 122.525 122.820 -0.311 0.000 1.902 146 A HA -0.173 4.147 4.320 0.000 0.000 0.217 146 A C 1.914 179.284 177.584 -0.358 0.000 1.181 146 A CA 1.684 53.467 52.037 -0.423 0.000 0.623 146 A CB -0.503 17.967 19.000 -0.883 0.000 0.818 146 A HN 0.627 nan 8.150 nan 0.000 0.443 147 E N -0.386 119.616 120.200 -0.330 0.000 2.106 147 E HA -0.036 4.314 4.350 0.000 0.000 0.192 147 E C 2.251 178.815 176.600 -0.060 0.000 0.984 147 E CA 0.797 57.127 56.400 -0.116 0.000 0.806 147 E CB -0.233 29.414 29.700 -0.088 0.000 0.750 147 E HN 0.623 nan 8.360 nan 0.000 0.458 148 A N 1.257 123.995 122.820 -0.137 0.000 1.930 148 A HA -0.014 4.307 4.320 0.000 0.000 0.217 148 A C 2.308 179.902 177.584 0.015 0.000 1.175 148 A CA 1.441 53.441 52.037 -0.061 0.000 0.627 148 A CB -0.377 18.562 19.000 -0.102 0.000 0.815 148 A HN 0.272 nan 8.150 nan 0.000 0.443 149 A N -0.492 122.337 122.820 0.016 0.000 2.119 149 A HA 0.388 4.708 4.320 0.000 0.000 0.216 149 A C 2.244 179.963 177.584 0.225 0.000 1.152 149 A CA 1.286 53.369 52.037 0.077 0.000 0.708 149 A CB -0.641 18.375 19.000 0.026 0.000 0.805 149 A HN 0.930 nan 8.150 nan 0.000 0.460 150 A N -0.420 122.517 122.820 0.196 0.000 2.067 150 A HA 0.182 4.502 4.320 0.000 0.000 0.219 150 A C 1.958 179.618 177.584 0.127 0.000 1.158 150 A CA 1.395 53.557 52.037 0.208 0.000 0.661 150 A CB -0.730 18.394 19.000 0.207 0.000 0.801 150 A HN 0.718 nan 8.150 nan 0.000 0.452 151 G N -0.798 108.069 108.800 0.111 0.000 3.314 151 G HA2 0.302 4.262 3.960 0.000 0.000 0.238 151 G HA3 0.302 4.262 3.960 0.000 0.000 0.238 151 G C 0.091 175.041 174.900 0.083 0.000 1.184 151 G CA -0.218 44.927 45.100 0.074 0.000 0.806 151 G HN 0.338 nan 8.290 nan 0.000 0.536 152 E N 1.224 121.514 120.200 0.150 0.000 2.195 152 E HA 0.313 4.663 4.350 0.000 0.000 0.271 152 E C -2.480 174.213 176.600 0.156 0.000 0.923 152 E CA -2.051 54.434 56.400 0.141 0.000 0.790 152 E CB 2.206 31.978 29.700 0.120 0.000 1.155 152 E HN 0.011 nan 8.360 nan 0.000 0.402 153 P HA 0.182 nan 4.420 nan 0.000 0.268 153 P C -2.483 174.865 177.300 0.079 0.000 1.204 153 P CA -1.163 61.960 63.100 0.039 0.000 0.768 153 P CB -0.430 31.277 31.700 0.012 0.000 0.842 154 P HA 0.044 nan 4.420 nan 0.000 0.267 154 P C -0.239 176.977 177.300 -0.140 0.000 1.200 154 P CA 0.189 63.309 63.100 0.033 0.000 0.772 154 P CB 0.214 31.876 31.700 -0.064 0.000 0.855 155 A N 2.313 124.935 122.820 -0.329 0.000 2.451 155 A HA 0.119 4.439 4.320 0.000 0.000 0.266 155 A C 1.068 178.261 177.584 -0.652 0.000 1.119 155 A CA -0.113 51.416 52.037 -0.847 0.000 0.786 155 A CB -0.369 17.756 19.000 -1.460 0.000 1.061 155 A HN 0.677 nan 8.150 nan 0.000 0.503 156 D N 1.822 121.968 120.400 -0.422 0.000 2.144 156 D HA -0.237 4.403 4.640 0.000 0.000 0.200 156 D C 1.334 177.598 176.300 -0.060 0.000 0.978 156 D CA 1.553 55.474 54.000 -0.132 0.000 0.833 156 D CB -0.505 40.314 40.800 0.032 0.000 0.961 156 D HN 0.824 nan 8.370 nan 0.000 0.470 157 W N 1.020 122.341 121.300 0.034 0.000 2.425 157 W HA 0.115 4.775 4.660 0.001 0.000 0.277 157 W C 1.454 178.000 176.519 0.045 0.000 1.231 157 W CA 0.199 57.566 57.345 0.036 0.000 1.248 157 W CB -0.574 28.905 29.460 0.032 0.000 1.117 157 W HN -0.043 nan 8.180 nan 0.000 0.568 158 L N 0.626 121.631 121.223 -0.364 0.000 2.131 158 L HA -0.064 4.277 4.340 0.000 0.000 0.206 158 L C 2.807 179.632 176.870 -0.076 0.000 1.087 158 L CA 1.266 56.005 54.840 -0.169 0.000 0.767 158 L CB -0.849 41.058 42.059 -0.255 0.000 0.917 158 L HN 0.066 nan 8.230 nan 0.000 0.441 159 Q N -0.043 119.695 119.800 -0.104 0.000 2.291 159 Q HA -0.090 4.250 4.340 0.000 0.000 0.205 159 Q C 2.239 178.241 176.000 0.003 0.000 0.970 159 Q CA 1.041 56.818 55.803 -0.044 0.000 0.876 159 Q CB -0.106 28.598 28.738 -0.056 0.000 0.935 159 Q HN 0.506 nan 8.270 nan 0.000 0.455 160 A N 0.995 123.831 122.820 0.027 0.000 2.178 160 A HA -0.181 4.139 4.320 0.000 0.000 0.218 160 A C 1.051 178.677 177.584 0.070 0.000 1.157 160 A CA 1.363 53.438 52.037 0.062 0.000 0.689 160 A CB -0.126 18.934 19.000 0.099 0.000 0.787 160 A HN 0.203 nan 8.150 nan 0.000 0.465 161 D N -0.233 120.202 120.400 0.057 0.000 2.289 161 D HA 0.134 4.774 4.640 0.000 0.000 0.207 161 D C 2.083 178.438 176.300 0.092 0.000 0.966 161 D CA 0.970 55.006 54.000 0.059 0.000 0.868 161 D CB -0.201 40.613 40.800 0.023 0.000 0.943 161 D HN 0.407 nan 8.370 nan 0.000 0.514 162 A N 0.910 123.771 122.820 0.069 0.000 2.024 162 A HA -0.062 4.258 4.320 0.000 0.000 0.220 162 A C 1.938 179.578 177.584 0.093 0.000 1.164 162 A CA 1.542 53.621 52.037 0.069 0.000 0.643 162 A CB -0.483 18.539 19.000 0.036 0.000 0.806 162 A HN 0.196 nan 8.150 nan 0.000 0.451 163 A N -1.328 121.553 122.820 0.100 0.000 2.543 163 A HA 0.470 4.790 4.320 0.000 0.000 0.258 163 A C 0.028 177.703 177.584 0.153 0.000 1.391 163 A CA -0.320 51.773 52.037 0.094 0.000 1.066 163 A CB -0.885 18.158 19.000 0.072 0.000 0.972 163 A HN 0.406 nan 8.150 nan 0.000 0.560 164 F N -0.635 119.320 119.950 0.009 0.000 2.421 164 F HA 0.432 4.960 4.527 0.001 0.000 0.337 164 F C 1.437 177.238 175.800 0.003 0.000 1.105 164 F CA 0.328 58.333 58.000 0.009 0.000 1.049 164 F CB 1.360 40.370 39.000 0.017 0.000 1.139 164 F HN 0.221 nan 8.300 nan 0.000 0.479 165 T N 3.575 117.622 114.554 -0.845 0.000 8.545 165 T HA -0.268 4.082 4.350 0.000 0.000 0.372 165 T C 0.595 175.136 174.700 -0.265 0.000 1.696 165 T CA 1.478 63.200 62.100 -0.630 0.000 2.567 165 T CB -1.416 67.014 68.868 -0.729 0.000 2.873 165 T HN 0.501 nan 8.240 nan 0.000 1.271 180 A N 0.305 123.190 122.820 0.109 0.000 2.513 180 A HA 0.587 4.908 4.320 0.000 0.000 0.296 180 A C -1.649 175.978 177.584 0.072 0.000 1.052 180 A CA -0.483 51.631 52.037 0.128 0.000 0.714 180 A CB 0.764 19.932 19.000 0.279 0.000 1.279 180 A HN 0.033 nan 8.150 nan 0.000 0.397 181 F N 2.370 122.168 119.950 -0.254 0.000 2.443 181 F HA 0.643 5.170 4.527 0.000 0.000 0.353 181 F C -0.727 174.886 175.800 -0.311 0.000 1.101 181 F CA -0.706 57.017 58.000 -0.462 0.000 1.226 181 F CB 0.839 39.119 39.000 -1.201 0.000 1.140 181 F HN 0.328 nan 8.300 nan 0.000 0.557 182 L N 8.638 129.257 121.223 -1.007 0.000 2.417 182 L HA 0.398 4.738 4.340 0.000 0.000 0.259 182 L C -2.214 174.020 176.870 -1.059 0.000 1.023 182 L CA -1.631 52.735 54.840 -0.790 0.000 0.901 182 L CB 1.077 42.885 42.059 -0.418 0.000 1.227 182 L HN 0.464 nan 8.230 nan 0.000 0.454 183 P HA 0.137 nan 4.420 nan 0.000 0.271 183 P C -0.160 176.965 177.300 -0.291 0.000 1.216 183 P CA -0.172 62.524 63.100 -0.673 0.000 0.776 183 P CB 1.507 32.998 31.700 -0.347 0.000 0.881 184 E N 0.657 120.762 120.200 -0.158 0.000 2.166 184 E HA 0.033 4.383 4.350 0.000 0.000 0.192 184 E C 0.896 177.474 176.600 -0.038 0.000 0.967 184 E CA 1.145 57.495 56.400 -0.083 0.000 0.840 184 E CB 0.028 29.695 29.700 -0.056 0.000 0.795 184 E HN 0.640 nan 8.360 nan 0.000 0.470 185 T N -2.898 111.650 114.554 -0.010 0.000 2.864 185 T HA 0.368 4.718 4.350 0.000 0.000 0.289 185 T C 1.004 175.725 174.700 0.036 0.000 1.082 185 T CA -0.572 61.537 62.100 0.015 0.000 1.009 185 T CB 1.683 70.572 68.868 0.034 0.000 1.234 185 T HN -0.268 nan 8.240 nan 0.000 0.526 186 S N 0.396 116.129 115.700 0.055 0.000 2.419 186 S HA -0.097 4.374 4.470 0.000 0.000 0.233 186 S C 1.296 175.994 174.600 0.164 0.000 1.016 186 S CA 1.422 59.684 58.200 0.105 0.000 0.974 186 S CB -0.558 62.725 63.200 0.139 0.000 0.786 186 S HN 0.755 nan 8.310 nan 0.000 0.492 187 D N 1.971 122.453 120.400 0.136 0.000 2.091 187 D HA 0.057 4.697 4.640 0.000 0.000 0.199 187 D C 2.214 178.624 176.300 0.183 0.000 0.980 187 D CA 1.254 55.345 54.000 0.151 0.000 0.831 187 D CB -0.627 40.238 40.800 0.109 0.000 0.987 187 D HN 0.358 nan 8.370 nan 0.000 0.460 188 A N 0.556 123.485 122.820 0.180 0.000 1.940 188 A HA -0.151 4.169 4.320 0.000 0.000 0.219 188 A C 2.113 179.928 177.584 0.386 0.000 1.176 188 A CA 1.203 53.401 52.037 0.268 0.000 0.631 188 A CB -0.699 18.460 19.000 0.264 0.000 0.814 188 A HN 0.261 nan 8.150 nan 0.000 0.446 189 L N -0.433 120.970 121.223 0.300 0.000 2.023 189 L HA 0.056 4.397 4.340 0.000 0.000 0.205 189 L C 2.650 179.723 176.870 0.338 0.000 1.073 189 L CA 2.248 57.265 54.840 0.295 0.000 0.745 189 L CB -0.885 41.141 42.059 -0.054 0.000 0.900 189 L HN 0.295 nan 8.230 nan 0.000 0.435 190 A N -0.649 122.381 122.820 0.350 0.000 1.940 190 A HA -0.243 4.077 4.320 0.000 0.000 0.219 190 A C 1.908 179.710 177.584 0.363 0.000 1.176 190 A CA 2.088 54.446 52.037 0.536 0.000 0.631 190 A CB -0.933 18.355 19.000 0.481 0.000 0.814 190 A HN 0.579 nan 8.150 nan 0.000 0.446 191 D N -1.933 118.632 120.400 0.275 0.000 2.123 191 D HA -0.115 4.525 4.640 0.000 0.000 0.200 191 D C 1.520 177.923 176.300 0.172 0.000 0.976 191 D CA 1.066 55.175 54.000 0.182 0.000 0.831 191 D CB -0.358 40.532 40.800 0.150 0.000 0.974 191 D HN 0.745 nan 8.370 nan 0.000 0.469 192 W N -0.007 121.316 121.300 0.037 0.000 2.407 192 W HA -0.195 4.466 4.660 0.000 0.000 0.305 192 W C 2.028 178.630 176.519 0.139 0.000 1.196 192 W CA 0.836 58.155 57.345 -0.044 0.000 1.311 192 W CB -0.411 28.791 29.460 -0.429 0.000 1.135 192 W HN -0.037 nan 8.180 nan 0.000 0.514 193 Y N 0.365 120.834 120.300 0.282 0.000 2.373 193 Y HA -0.126 4.424 4.550 0.000 0.000 0.293 193 Y C 2.117 178.024 175.900 0.010 0.000 1.129 193 Y CA 1.470 59.662 58.100 0.153 0.000 1.226 193 Y CB -0.854 37.816 38.460 0.350 0.000 1.000 193 Y HN 0.004 nan 8.280 nan 0.000 0.549 194 L N 0.273 121.496 121.223 0.000 0.000 2.046 194 L HA -0.107 4.233 4.340 0.000 0.000 0.208 194 L C 2.432 179.141 176.870 -0.267 0.000 1.077 194 L CA 2.181 56.944 54.840 -0.129 0.000 0.747 194 L CB -1.115 40.930 42.059 -0.024 0.000 0.896 194 L HN 0.209 nan 8.230 nan 0.000 0.432 195 A N -2.303 120.309 122.820 -0.346 0.000 2.014 195 A HA -0.075 4.245 4.320 0.000 0.000 0.218 195 A C 0.622 177.681 177.584 -0.874 0.000 1.163 195 A CA 0.832 52.522 52.037 -0.578 0.000 0.652 195 A CB -0.467 18.148 19.000 -0.642 0.000 0.808 195 A HN 0.580 nan 8.150 nan 0.000 0.449 196 H N -0.829 117.899 119.070 -0.570 0.000 2.541 196 H HA 0.213 4.770 4.556 0.001 0.000 0.246 196 H C -2.217 172.847 175.328 -0.440 0.000 1.341 196 H CA -1.520 54.190 56.048 -0.563 0.000 1.469 196 H CB 0.948 30.142 29.762 -0.946 0.000 1.472 196 H HN 0.328 nan 8.280 nan 0.000 0.503 197 P HA -0.091 nan 4.420 nan 0.000 0.231 197 P C 1.129 178.365 177.300 -0.108 0.000 1.168 197 P CA 0.760 63.603 63.100 -0.428 0.000 0.779 197 P CB 0.503 32.010 31.700 -0.321 0.000 0.844 198 E N 0.342 120.531 120.200 -0.017 0.000 2.403 198 E HA 0.143 4.493 4.350 0.000 0.000 0.187 198 E C 0.168 176.858 176.600 0.150 0.000 1.073 198 E CA -0.375 56.063 56.400 0.063 0.000 0.888 198 E CB -0.634 29.084 29.700 0.030 0.000 1.035 198 E HN 0.023 nan 8.360 nan 0.000 0.471 199 A N 0.855 123.832 122.820 0.262 0.000 2.363 199 A HA 0.376 4.696 4.320 0.000 0.000 0.270 199 A C 0.061 177.837 177.584 0.320 0.000 1.121 199 A CA -0.421 51.818 52.037 0.337 0.000 0.800 199 A CB 0.309 19.608 19.000 0.497 0.000 1.052 199 A HN 0.141 nan 8.150 nan 0.000 0.493 200 T N 4.233 118.920 114.554 0.222 0.000 2.738 200 T HA 0.356 4.707 4.350 0.000 0.000 0.294 200 T C 0.198 174.920 174.700 0.037 0.000 0.914 200 T CA 0.195 62.389 62.100 0.156 0.000 1.052 200 T CB -0.558 68.399 68.868 0.148 0.000 0.897 200 T HN 0.414 nan 8.240 nan 0.000 0.522 201 L N 4.179 125.397 121.223 -0.009 0.000 2.397 201 L HA 0.511 4.851 4.340 0.000 0.000 0.271 201 L C 0.183 176.937 176.870 -0.193 0.000 1.148 201 L CA -0.471 54.280 54.840 -0.148 0.000 0.825 201 L CB 0.557 42.488 42.059 -0.214 0.000 1.117 201 L HN 0.517 nan 8.230 nan 0.000 0.456 202 I N 1.865 122.252 120.570 -0.305 0.000 2.468 202 I HA 0.339 4.509 4.170 0.000 0.000 0.285 202 I C 0.418 176.447 176.117 -0.146 0.000 1.039 202 I CA -0.192 60.940 61.300 -0.280 0.000 1.074 202 I CB 1.903 39.610 38.000 -0.487 0.000 1.228 202 I HN 0.791 nan 8.210 nan 0.000 0.436 203 A N 4.871 127.635 122.820 -0.094 0.000 2.901 203 A HA 0.393 4.713 4.320 0.000 0.000 0.212 203 A C 1.877 179.441 177.584 -0.034 0.000 2.026 203 A CA 1.023 53.024 52.037 -0.061 0.000 0.806 203 A CB -1.155 17.809 19.000 -0.061 0.000 1.353 203 A HN 0.725 nan 8.150 nan 0.000 0.496 204 G N -1.783 106.990 108.800 -0.045 0.000 2.464 204 G HA2 0.336 4.296 3.960 0.000 0.000 0.217 204 G HA3 0.336 4.296 3.960 0.000 0.000 0.217 204 G C 1.232 176.108 174.900 -0.039 0.000 1.138 204 G CA 0.886 45.961 45.100 -0.042 0.000 0.793 204 G HN 1.968 nan 8.290 nan 0.000 0.539 205 G N -0.161 108.599 108.800 -0.067 0.000 2.176 205 G HA2 -0.284 3.676 3.960 0.000 0.000 0.252 205 G HA3 -0.284 3.676 3.960 0.000 0.000 0.252 205 G C 1.083 175.907 174.900 -0.127 0.000 1.024 205 G CA 1.513 46.545 45.100 -0.113 0.000 0.755 205 G HN 1.243 nan 8.290 nan 0.000 0.507 206 T N -4.050 110.450 114.554 -0.091 0.000 3.129 206 T HA 0.255 4.605 4.350 0.000 0.000 0.251 206 T C 1.278 175.923 174.700 -0.091 0.000 1.117 206 T CA 1.298 63.359 62.100 -0.065 0.000 1.034 206 T CB 0.423 69.290 68.868 -0.002 0.000 0.968 206 T HN 0.166 nan 8.240 nan 0.000 0.526 207 D N 0.630 120.928 120.400 -0.169 0.000 2.597 207 D HA 0.177 4.817 4.640 0.000 0.000 0.261 207 D C 2.217 178.106 176.300 -0.684 0.000 1.023 207 D CA 0.370 54.236 54.000 -0.224 0.000 0.927 207 D CB 0.373 41.126 40.800 -0.078 0.000 1.168 207 D HN 0.237 nan 8.370 nan 0.000 0.491 208 V N 1.955 121.344 119.914 -0.875 0.000 2.343 208 V HA -0.197 3.923 4.120 0.000 0.000 0.247 208 V C 2.477 178.049 176.094 -0.871 0.000 1.051 208 V CA 2.103 63.535 62.300 -1.446 0.000 1.036 208 V CB -0.761 30.568 31.823 -0.822 0.000 0.654 208 V HN 0.219 nan 8.190 nan 0.000 0.451 209 S N -0.148 115.301 115.700 -0.418 0.000 2.515 209 S HA 0.020 4.491 4.470 0.000 0.000 0.231 209 S C 1.739 176.275 174.600 -0.105 0.000 0.987 209 S CA 0.916 59.008 58.200 -0.179 0.000 0.936 209 S CB -0.542 62.601 63.200 -0.095 0.000 0.766 209 S HN 0.548 nan 8.310 nan 0.000 0.528 210 L N -0.650 120.479 121.223 -0.157 0.000 2.395 210 L HA 0.121 4.461 4.340 0.000 0.000 0.218 210 L C 2.137 179.116 176.870 0.181 0.000 1.130 210 L CA 0.283 55.129 54.840 0.008 0.000 0.826 210 L CB -0.417 41.660 42.059 0.030 0.000 0.941 210 L HN 0.397 nan 8.230 nan 0.000 0.451 211 W N -1.224 120.097 121.300 0.035 0.000 2.453 211 W HA 0.022 4.682 4.660 0.000 0.000 0.289 211 W C 2.343 178.883 176.519 0.036 0.000 1.215 211 W CA 0.114 57.480 57.345 0.034 0.000 1.297 211 W CB -1.085 28.393 29.460 0.032 0.000 1.113 211 W HN -0.075 nan 8.180 nan 0.000 0.551 212 V N 1.133 121.181 119.914 0.224 0.000 2.488 212 V HA -0.198 3.922 4.120 0.000 0.000 0.246 212 V C 2.405 178.565 176.094 0.110 0.000 1.046 212 V CA 2.860 65.249 62.300 0.149 0.000 1.053 212 V CB -0.522 31.365 31.823 0.107 0.000 0.679 212 V HN 0.262 nan 8.190 nan 0.000 0.458 213 T N -3.036 111.573 114.554 0.093 0.000 2.901 213 T HA -0.020 4.330 4.350 0.000 0.000 0.252 213 T C 1.952 176.700 174.700 0.080 0.000 1.035 213 T CA 0.557 62.702 62.100 0.075 0.000 1.142 213 T CB -0.173 68.729 68.868 0.056 0.000 0.869 213 T HN 0.270 nan 8.240 nan 0.000 0.442 214 K N 1.679 122.137 120.400 0.096 0.000 2.078 214 K HA 0.425 4.745 4.320 0.000 0.000 0.203 214 K C 2.551 179.208 176.600 0.095 0.000 1.043 214 K CA 1.140 57.481 56.287 0.090 0.000 0.960 214 K CB -0.823 31.733 32.500 0.094 0.000 0.761 214 K HN 0.431 nan 8.250 nan 0.000 0.448 215 A N 1.164 124.059 122.820 0.126 0.000 2.235 215 A HA 0.093 4.413 4.320 0.000 0.000 0.208 215 A C 0.899 178.538 177.584 0.092 0.000 1.172 215 A CA 0.170 52.271 52.037 0.106 0.000 0.786 215 A CB -0.567 18.505 19.000 0.121 0.000 0.804 215 A HN 0.396 nan 8.150 nan 0.000 0.479 216 L N -1.242 120.040 121.223 0.098 0.000 3.839 216 L HA -0.267 4.073 4.340 0.000 0.000 0.416 216 L C 0.511 177.432 176.870 0.086 0.000 1.195 216 L CA 0.244 55.134 54.840 0.084 0.000 0.946 216 L CB -1.461 40.636 42.059 0.063 0.000 1.891 216 L HN 0.523 nan 8.230 nan 0.000 0.963 217 R N 0.007 120.575 120.500 0.112 0.000 2.546 217 R HA 0.430 4.770 4.340 0.000 0.000 0.266 217 R C 0.060 176.429 176.300 0.115 0.000 1.086 217 R CA -0.751 55.412 56.100 0.106 0.000 1.160 217 R CB 0.982 31.352 30.300 0.117 0.000 1.138 217 R HN 0.026 nan 8.270 nan 0.000 0.567 218 D N 1.092 121.551 120.400 0.100 0.000 2.498 218 D HA 0.306 4.946 4.640 0.000 0.000 0.247 218 D C -1.217 175.148 176.300 0.108 0.000 1.070 218 D CA -0.520 53.539 54.000 0.098 0.000 0.842 218 D CB 1.516 42.362 40.800 0.076 0.000 1.361 218 D HN 0.235 nan 8.370 nan 0.000 0.484 219 L N 4.894 126.188 121.223 0.118 0.000 2.324 219 L HA 0.385 4.725 4.340 0.000 0.000 0.274 219 L C -2.183 174.748 176.870 0.101 0.000 1.012 219 L CA -1.500 53.414 54.840 0.124 0.000 0.859 219 L CB 1.598 43.749 42.059 0.153 0.000 1.224 219 L HN 0.133 nan 8.230 nan 0.000 0.429 220 P HA 0.255 nan 4.420 nan 0.000 0.279 220 P C -0.669 176.693 177.300 0.104 0.000 1.252 220 P CA -0.523 62.630 63.100 0.089 0.000 0.811 220 P CB 0.728 32.473 31.700 0.074 0.000 1.035 221 E N -0.529 119.739 120.200 0.113 0.000 3.783 221 E HA -0.083 4.267 4.350 0.000 0.000 0.154 221 E C -1.639 175.087 176.600 0.211 0.000 1.748 221 E CA 0.292 56.790 56.400 0.164 0.000 0.854 221 E CB -1.222 28.557 29.700 0.130 0.000 1.075 221 E HN 0.112 nan 8.360 nan 0.000 0.360 222 V N 1.791 121.804 119.914 0.165 0.000 2.604 222 V HA 0.927 5.048 4.120 0.000 0.000 0.305 222 V C 0.194 176.218 176.094 -0.117 0.000 1.043 222 V CA -0.161 62.136 62.300 -0.005 0.000 0.888 222 V CB 1.974 33.730 31.823 -0.113 0.000 0.995 222 V HN 0.680 nan 8.190 nan 0.000 0.429 223 A N 3.896 126.552 122.820 -0.273 0.000 2.374 223 A HA 0.879 5.199 4.320 0.000 0.000 0.305 223 A C -1.299 175.997 177.584 -0.480 0.000 1.053 223 A CA -0.376 51.443 52.037 -0.364 0.000 0.726 223 A CB 0.956 19.769 19.000 -0.312 0.000 1.229 223 A HN 0.632 nan 8.150 nan 0.000 0.431 224 F N 2.740 122.556 119.950 -0.224 0.000 2.361 224 F HA 0.330 4.857 4.527 0.000 0.000 0.364 224 F C 1.060 176.745 175.800 -0.192 0.000 1.120 224 F CA -0.292 57.606 58.000 -0.169 0.000 1.102 224 F CB 1.472 40.406 39.000 -0.112 0.000 1.183 224 F HN 0.532 nan 8.300 nan 0.000 0.476 225 L N 1.451 122.645 121.223 -0.047 0.000 2.492 225 L HA -0.042 4.298 4.340 0.000 0.000 0.223 225 L C 2.180 178.999 176.870 -0.084 0.000 1.132 225 L CA 0.483 55.257 54.840 -0.109 0.000 0.850 225 L CB -0.559 41.409 42.059 -0.152 0.000 0.966 225 L HN 0.661 nan 8.230 nan 0.000 0.454 226 S N -1.398 114.261 115.700 -0.068 0.000 2.493 226 S HA -0.184 4.286 4.470 0.000 0.000 0.243 226 S C 1.467 175.879 174.600 -0.313 0.000 0.991 226 S CA 0.871 58.956 58.200 -0.191 0.000 0.957 226 S CB -0.566 62.490 63.200 -0.240 0.000 0.756 226 S HN 0.508 nan 8.310 nan 0.000 0.521 227 H N -0.563 118.444 119.070 -0.104 0.000 2.520 227 H HA 0.342 4.898 4.556 0.000 0.000 0.284 227 H C -0.443 174.817 175.328 -0.114 0.000 1.037 227 H CA -0.455 55.523 56.048 -0.116 0.000 1.168 227 H CB -0.108 29.569 29.762 -0.143 0.000 1.497 227 H HN 0.382 nan 8.280 nan 0.000 0.547 228 C N 2.168 121.445 119.300 -0.039 0.000 2.225 228 C HA 0.148 4.608 4.460 0.000 0.000 0.328 228 C C 1.833 176.796 174.990 -0.044 0.000 1.187 228 C CA -0.649 58.341 59.018 -0.046 0.000 1.665 228 C CB 0.393 28.094 27.740 -0.065 0.000 2.253 228 C HN 0.485 nan 8.230 nan 0.000 0.497 229 K N 1.719 122.100 120.400 -0.031 0.000 2.097 229 K HA -0.129 4.192 4.320 0.000 0.000 0.205 229 K C 1.461 178.044 176.600 -0.029 0.000 1.050 229 K CA 1.523 57.791 56.287 -0.032 0.000 0.938 229 K CB 0.051 32.538 32.500 -0.023 0.000 0.718 229 K HN 0.782 nan 8.250 nan 0.000 0.442 230 D N 0.575 120.964 120.400 -0.018 0.000 2.355 230 D HA -0.109 4.531 4.640 0.000 0.000 0.218 230 D C 1.558 177.856 176.300 -0.005 0.000 1.004 230 D CA 0.415 54.410 54.000 -0.008 0.000 0.880 230 D CB -0.080 40.724 40.800 0.006 0.000 0.911 230 D HN 0.156 nan 8.370 nan 0.000 0.528 231 L N -0.310 120.904 121.223 -0.015 0.000 2.513 231 L HA 0.298 4.638 4.340 0.000 0.000 0.222 231 L C 0.938 177.789 176.870 -0.032 0.000 1.096 231 L CA 0.229 55.062 54.840 -0.011 0.000 0.857 231 L CB 0.221 42.265 42.059 -0.025 0.000 1.026 231 L HN 0.011 nan 8.230 nan 0.000 0.469 232 A N 0.251 123.043 122.820 -0.047 0.000 3.232 232 A HA 0.380 4.701 4.320 0.000 0.000 0.312 232 A C -0.414 177.129 177.584 -0.068 0.000 1.185 232 A CA -0.401 51.598 52.037 -0.063 0.000 1.011 232 A CB -0.062 18.895 19.000 -0.072 0.000 1.096 232 A HN 0.175 nan 8.150 nan 0.000 0.543 233 Q N 0.334 120.093 119.800 -0.069 0.000 2.342 233 Q HA 0.537 4.878 4.340 0.000 0.000 0.267 233 Q C -1.132 174.797 176.000 -0.120 0.000 1.038 233 Q CA -0.289 55.468 55.803 -0.078 0.000 0.832 233 Q CB 2.598 31.305 28.738 -0.051 0.000 1.323 233 Q HN 0.581 nan 8.270 nan 0.000 0.448 234 I N 2.566 123.039 120.570 -0.161 0.000 2.354 234 I HA 0.413 4.583 4.170 0.000 0.000 0.286 234 I C -0.033 175.986 176.117 -0.164 0.000 1.007 234 I CA -0.286 60.853 61.300 -0.269 0.000 1.167 234 I CB 0.993 38.679 38.000 -0.524 0.000 1.320 234 I HN 0.232 nan 8.210 nan 0.000 0.458 235 R N 4.068 124.516 120.500 -0.087 0.000 2.807 235 R HA 0.480 4.820 4.340 0.000 0.000 0.276 235 R C -0.866 175.480 176.300 0.077 0.000 0.979 235 R CA -0.952 55.147 56.100 -0.002 0.000 0.928 235 R CB 2.594 32.887 30.300 -0.010 0.000 1.191 235 R HN 0.480 nan 8.270 nan 0.000 0.471 236 E N 0.840 121.088 120.200 0.080 0.000 2.200 236 E HA 0.162 4.512 4.350 0.000 0.000 0.283 236 E C -1.000 175.585 176.600 -0.024 0.000 1.015 236 E CA -0.088 56.340 56.400 0.047 0.000 0.819 236 E CB 1.566 31.305 29.700 0.065 0.000 1.081 236 E HN 0.346 nan 8.360 nan 0.000 0.397 237 T N 3.346 117.854 114.554 -0.077 0.000 2.924 237 T HA 0.354 4.705 4.350 0.000 0.000 0.291 237 T C -1.853 172.792 174.700 -0.092 0.000 1.045 237 T CA -2.394 59.667 62.100 -0.064 0.000 1.015 237 T CB 1.087 69.929 68.868 -0.043 0.000 1.103 237 T HN 0.247 nan 8.240 nan 0.000 0.496 238 P HA -0.179 nan 4.420 nan 0.000 0.217 238 P C 0.812 178.069 177.300 -0.073 0.000 1.158 238 P CA 1.975 65.039 63.100 -0.060 0.000 0.887 238 P CB -0.075 31.602 31.700 -0.038 0.000 0.792 239 D N -1.611 118.750 120.400 -0.065 0.000 2.137 239 D HA 0.089 4.730 4.640 0.000 0.000 0.202 239 D C 1.474 177.722 176.300 -0.086 0.000 0.970 239 D CA 1.370 55.336 54.000 -0.057 0.000 0.837 239 D CB -0.470 40.311 40.800 -0.031 0.000 0.981 239 D HN 0.289 nan 8.370 nan 0.000 0.475 240 G N -1.579 107.142 108.800 -0.131 0.000 2.929 240 G HA2 0.361 4.321 3.960 0.000 0.000 0.123 240 G HA3 0.361 4.321 3.960 0.000 0.000 0.123 240 G C -1.650 173.035 174.900 -0.359 0.000 1.212 240 G CA -0.860 44.106 45.100 -0.222 0.000 1.238 240 G HN 0.125 nan 8.290 nan 0.000 0.617 241 Y N 0.939 121.296 120.300 0.095 0.000 2.331 241 Y HA 0.571 5.122 4.550 0.001 0.000 0.334 241 Y C 0.692 176.584 175.900 -0.013 0.000 0.960 241 Y CA -0.430 57.701 58.100 0.051 0.000 1.130 241 Y CB 2.277 40.812 38.460 0.126 0.000 1.164 241 Y HN 0.625 nan 8.280 nan 0.000 0.458 242 G N 4.689 113.539 108.800 0.084 0.000 2.356 242 G HA2 0.522 4.482 3.960 0.000 0.000 0.300 242 G HA3 0.522 4.482 3.960 0.000 0.000 0.300 242 G C -0.637 174.246 174.900 -0.029 0.000 1.107 242 G CA -0.347 44.764 45.100 0.019 0.000 0.960 242 G HN 0.629 nan 8.290 nan 0.000 0.418 243 I N 2.726 123.269 120.570 -0.045 0.000 2.362 243 I HA 0.323 4.493 4.170 0.000 0.000 0.289 243 I C 1.126 177.201 176.117 -0.069 0.000 0.994 243 I CA -0.741 60.499 61.300 -0.099 0.000 1.158 243 I CB 1.812 39.739 38.000 -0.123 0.000 1.315 243 I HN 0.515 nan 8.210 nan 0.000 0.451 244 G N 3.460 112.217 108.800 -0.071 0.000 2.594 244 G HA2 0.324 4.284 3.960 0.000 0.000 0.243 244 G HA3 0.324 4.284 3.960 0.000 0.000 0.243 244 G C 0.931 175.806 174.900 -0.042 0.000 1.229 244 G CA 0.081 45.154 45.100 -0.043 0.000 0.843 244 G HN 0.812 nan 8.290 nan 0.000 0.578 245 A N 0.626 123.436 122.820 -0.017 0.000 2.015 245 A HA 0.141 4.462 4.320 0.000 0.000 0.219 245 A C 2.380 179.943 177.584 -0.034 0.000 1.163 245 A CA 1.872 53.899 52.037 -0.016 0.000 0.646 245 A CB -0.362 18.651 19.000 0.022 0.000 0.806 245 A HN 1.024 nan 8.150 nan 0.000 0.448 246 G N -0.791 107.983 108.800 -0.043 0.000 2.920 246 G HA2 0.312 4.272 3.960 0.000 0.000 0.208 246 G HA3 0.312 4.272 3.960 0.000 0.000 0.208 246 G C 0.393 175.248 174.900 -0.074 0.000 1.159 246 G CA 0.202 45.264 45.100 -0.062 0.000 0.784 246 G HN 0.224 nan 8.290 nan 0.000 0.535 247 V N 2.549 122.417 119.914 -0.076 0.000 2.529 247 V HA 0.192 4.312 4.120 0.000 0.000 0.292 247 V C 1.219 177.255 176.094 -0.097 0.000 1.028 247 V CA 0.041 62.287 62.300 -0.090 0.000 1.074 247 V CB 0.335 32.096 31.823 -0.103 0.000 0.958 247 V HN 0.419 nan 8.190 nan 0.000 0.481 248 T N 3.492 117.986 114.554 -0.100 0.000 2.868 248 T HA 0.278 4.629 4.350 0.000 0.000 0.292 248 T C 1.246 175.858 174.700 -0.145 0.000 1.028 248 T CA -0.727 61.306 62.100 -0.113 0.000 1.059 248 T CB 0.769 69.579 68.868 -0.097 0.000 0.991 248 T HN 0.296 nan 8.240 nan 0.000 0.531 249 I N 1.251 121.693 120.570 -0.213 0.000 2.361 249 I HA -0.095 4.075 4.170 0.000 0.000 0.251 249 I C 2.828 178.824 176.117 -0.202 0.000 1.133 249 I CA 1.469 62.575 61.300 -0.324 0.000 1.413 249 I CB -2.178 35.414 38.000 -0.680 0.000 1.073 249 I HN 0.893 nan 8.210 nan 0.000 0.424 250 A N 0.944 123.684 122.820 -0.133 0.000 1.898 250 A HA -0.021 4.299 4.320 0.000 0.000 0.216 250 A C 2.584 180.131 177.584 -0.062 0.000 1.181 250 A CA 1.689 53.678 52.037 -0.081 0.000 0.620 250 A CB -0.609 18.354 19.000 -0.061 0.000 0.819 250 A HN 0.392 nan 8.150 nan 0.000 0.442 251 A N -0.527 122.254 122.820 -0.066 0.000 1.898 251 A HA 0.041 4.361 4.320 0.000 0.000 0.216 251 A C 2.104 179.681 177.584 -0.011 0.000 1.181 251 A CA 1.602 53.614 52.037 -0.043 0.000 0.620 251 A CB -0.563 18.400 19.000 -0.061 0.000 0.819 251 A HN 0.678 nan 8.150 nan 0.000 0.442 252 L N -0.054 121.147 121.223 -0.037 0.000 2.056 252 L HA -0.082 4.259 4.340 0.000 0.000 0.207 252 L C 2.390 179.294 176.870 0.058 0.000 1.078 252 L CA 2.314 57.161 54.840 0.012 0.000 0.749 252 L CB -0.607 41.420 42.059 -0.053 0.000 0.901 252 L HN 0.457 nan 8.230 nan 0.000 0.433 253 R N -0.525 119.968 120.500 -0.013 0.000 2.066 253 R HA -0.136 4.204 4.340 0.000 0.000 0.232 253 R C 2.168 178.460 176.300 -0.012 0.000 1.131 253 R CA 1.363 57.452 56.100 -0.018 0.000 0.955 253 R CB -0.415 29.862 30.300 -0.040 0.000 0.851 253 R HN 0.498 nan 8.270 nan 0.000 0.432 254 A N 0.768 123.586 122.820 -0.004 0.000 1.883 254 A HA -0.227 4.094 4.320 0.000 0.000 0.217 254 A C 2.005 179.588 177.584 -0.000 0.000 1.186 254 A CA 1.543 53.574 52.037 -0.009 0.000 0.624 254 A CB -0.894 18.104 19.000 -0.003 0.000 0.822 254 A HN 0.570 nan 8.150 nan 0.000 0.444 255 F N 1.114 121.007 119.950 -0.096 0.000 2.134 255 F HA -0.041 4.486 4.527 0.000 0.000 0.299 255 F C 2.353 178.072 175.800 -0.135 0.000 1.097 255 F CA 1.349 59.274 58.000 -0.125 0.000 1.264 255 F CB -0.452 38.461 39.000 -0.145 0.000 1.001 255 F HN 0.216 nan 8.300 nan 0.000 0.479 256 A N -0.283 122.389 122.820 -0.247 0.000 2.121 256 A HA -0.145 4.175 4.320 0.000 0.000 0.218 256 A C 1.939 179.359 177.584 -0.274 0.000 1.154 256 A CA 1.338 53.199 52.037 -0.294 0.000 0.679 256 A CB -0.919 18.071 19.000 -0.017 0.000 0.795 256 A HN 0.512 nan 8.150 nan 0.000 0.458 257 E N -0.175 119.891 120.200 -0.224 0.000 2.219 257 E HA -0.133 4.218 4.350 0.000 0.000 0.198 257 E C 1.833 178.310 176.600 -0.206 0.000 0.998 257 E CA 1.473 57.771 56.400 -0.170 0.000 0.818 257 E CB -0.288 29.333 29.700 -0.132 0.000 0.741 257 E HN 0.580 nan 8.360 nan 0.000 0.477 258 G N 0.025 108.634 108.800 -0.318 0.000 2.664 258 G HA2 -0.039 3.921 3.960 0.000 0.000 0.216 258 G HA3 -0.039 3.921 3.960 0.000 0.000 0.216 258 G C -0.837 173.864 174.900 -0.331 0.000 1.243 258 G CA 0.336 45.255 45.100 -0.302 0.000 0.859 258 G HN 0.246 nan 8.290 nan 0.000 0.574 259 P HA 0.055 nan 4.420 nan 0.000 0.217 259 P C 0.045 176.950 177.300 -0.658 0.000 1.154 259 P CA 0.880 63.639 63.100 -0.568 0.000 0.841 259 P CB 0.185 31.456 31.700 -0.715 0.000 0.788 260 H N -1.818 117.138 119.070 -0.189 0.000 2.423 260 H HA 0.275 4.831 4.556 0.000 0.000 0.237 260 H C -2.032 173.232 175.328 -0.106 0.000 1.391 260 H CA -1.772 54.214 56.048 -0.104 0.000 1.453 260 H CB 0.980 30.706 29.762 -0.059 0.000 1.484 260 H HN 0.081 nan 8.280 nan 0.000 0.505 261 P HA -0.101 nan 4.420 nan 0.000 0.220 261 P C 1.586 178.878 177.300 -0.014 0.000 1.148 261 P CA 1.141 64.219 63.100 -0.038 0.000 0.803 261 P CB 0.411 32.081 31.700 -0.049 0.000 0.782 262 A N -0.549 122.274 122.820 0.005 0.000 1.898 262 A HA -0.146 4.174 4.320 0.000 0.000 0.216 262 A C 2.098 179.674 177.584 -0.014 0.000 1.181 262 A CA 1.281 53.310 52.037 -0.013 0.000 0.620 262 A CB -1.575 17.415 19.000 -0.018 0.000 0.819 262 A HN 0.175 nan 8.150 nan 0.000 0.442 263 L N -0.236 120.992 121.223 0.009 0.000 2.056 263 L HA -0.013 4.327 4.340 0.000 0.000 0.207 263 L C 2.649 179.521 176.870 0.003 0.000 1.078 263 L CA 2.118 56.958 54.840 0.001 0.000 0.749 263 L CB -0.702 41.358 42.059 0.003 0.000 0.901 263 L HN 0.324 nan 8.230 nan 0.000 0.433 264 A N -0.358 122.461 122.820 -0.002 0.000 1.883 264 A HA -0.124 4.196 4.320 0.000 0.000 0.217 264 A C 2.343 179.922 177.584 -0.008 0.000 1.186 264 A CA 1.720 53.747 52.037 -0.016 0.000 0.624 264 A CB -1.679 17.296 19.000 -0.041 0.000 0.822 264 A HN 0.541 nan 8.150 nan 0.000 0.444 265 G N -0.423 108.372 108.800 -0.009 0.000 2.422 265 G HA2 -0.116 3.844 3.960 0.000 0.000 0.218 265 G HA3 -0.116 3.844 3.960 0.000 0.000 0.218 265 G C 1.495 176.406 174.900 0.018 0.000 1.146 265 G CA 1.227 46.325 45.100 -0.002 0.000 0.769 265 G HN 0.516 nan 8.290 nan 0.000 0.547 266 L N 0.448 121.683 121.223 0.021 0.000 2.027 266 L HA 0.186 4.526 4.340 0.000 0.000 0.206 266 L C 2.519 179.447 176.870 0.096 0.000 1.074 266 L CA 1.330 56.200 54.840 0.049 0.000 0.745 266 L CB -0.461 41.617 42.059 0.031 0.000 0.898 266 L HN 0.175 nan 8.230 nan 0.000 0.433 267 L N -0.370 120.902 121.223 0.081 0.000 2.549 267 L HA -0.119 4.221 4.340 0.000 0.000 0.229 267 L C 2.626 179.561 176.870 0.108 0.000 1.158 267 L CA 0.660 55.563 54.840 0.106 0.000 0.842 267 L CB -0.610 41.441 42.059 -0.013 0.000 0.952 267 L HN 0.355 nan 8.230 nan 0.000 0.452 268 R N 0.913 121.456 120.500 0.072 0.000 2.092 268 R HA -0.095 4.246 4.340 0.000 0.000 0.231 268 R C 1.638 177.991 176.300 0.089 0.000 1.119 268 R CA 1.142 57.276 56.100 0.057 0.000 0.970 268 R CB 0.104 30.419 30.300 0.025 0.000 0.864 268 R HN 0.301 nan 8.270 nan 0.000 0.440 269 R N -0.556 120.011 120.500 0.112 0.000 2.426 269 R HA 0.073 4.413 4.340 0.000 0.000 0.263 269 R C -0.571 175.808 176.300 0.133 0.000 0.961 269 R CA -0.332 55.836 56.100 0.114 0.000 1.086 269 R CB 0.180 30.549 30.300 0.114 0.000 1.186 269 R HN 0.054 nan 8.270 nan 0.000 0.537 270 F N 1.759 121.722 119.950 0.022 0.000 2.413 270 F HA 0.295 4.822 4.527 0.000 0.000 0.359 270 F C 0.967 176.775 175.800 0.013 0.000 1.122 270 F CA -0.028 57.983 58.000 0.018 0.000 1.160 270 F CB 0.251 39.258 39.000 0.012 0.000 1.146 270 F HN 0.266 nan 8.300 nan 0.000 0.514 271 A N 3.301 126.084 122.820 -0.062 0.000 5.578 271 A HA -0.259 4.061 4.320 0.000 0.000 0.312 271 A C 0.412 178.040 177.584 0.073 0.000 1.861 271 A CA 1.307 53.349 52.037 0.009 0.000 0.719 271 A CB -2.081 16.975 19.000 0.094 0.000 1.323 271 A HN 1.481 nan 8.150 nan 0.000 0.387 272 S N -1.601 114.147 115.700 0.080 0.000 2.715 272 S HA 0.638 5.108 4.470 0.000 0.000 0.307 272 S C 0.455 175.086 174.600 0.051 0.000 1.119 272 S CA 0.622 58.850 58.200 0.047 0.000 0.937 272 S CB 1.791 64.996 63.200 0.009 0.000 1.150 272 S HN 1.188 nan 8.310 nan 0.000 0.521 273 E N 0.666 120.876 120.200 0.017 0.000 2.058 273 E HA -0.191 4.159 4.350 0.000 0.000 0.194 273 E C 1.874 178.471 176.600 -0.004 0.000 0.997 273 E CA 1.997 58.399 56.400 0.003 0.000 0.801 273 E CB -0.514 29.179 29.700 -0.012 0.000 0.746 273 E HN 0.709 nan 8.360 nan 0.000 0.450 274 Q N -0.728 119.064 119.800 -0.014 0.000 2.124 274 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 274 Q C 2.221 178.216 176.000 -0.009 0.000 0.977 274 Q CA 1.507 57.297 55.803 -0.022 0.000 0.850 274 Q CB -0.067 28.650 28.738 -0.036 0.000 0.901 274 Q HN 0.188 nan 8.270 nan 0.000 0.429 275 V N 0.283 120.208 119.914 0.017 0.000 2.407 275 V HA -0.169 3.951 4.120 0.000 0.000 0.245 275 V C 2.101 178.230 176.094 0.058 0.000 1.041 275 V CA 1.525 63.851 62.300 0.044 0.000 1.040 275 V CB -0.396 31.473 31.823 0.076 0.000 0.671 275 V HN 0.256 nan 8.190 nan 0.000 0.455 276 R N -0.176 120.365 120.500 0.068 0.000 2.127 276 R HA -0.168 4.172 4.340 0.000 0.000 0.238 276 R C 2.321 178.597 176.300 -0.039 0.000 1.134 276 R CA 1.121 57.228 56.100 0.013 0.000 0.975 276 R CB -0.224 30.083 30.300 0.012 0.000 0.865 276 R HN 0.481 nan 8.270 nan 0.000 0.447 277 Q N -0.211 119.571 119.800 -0.031 0.000 2.364 277 Q HA -0.083 4.257 4.340 0.000 0.000 0.207 277 Q C 1.875 177.839 176.000 -0.059 0.000 0.970 277 Q CA 1.336 57.110 55.803 -0.048 0.000 0.888 277 Q CB 0.447 29.158 28.738 -0.045 0.000 0.951 277 Q HN 0.416 nan 8.270 nan 0.000 0.469 278 V N -4.952 114.932 119.914 -0.051 0.000 3.431 278 V HA 0.466 4.587 4.120 0.000 0.000 0.255 278 V C 0.856 176.919 176.094 -0.051 0.000 1.403 278 V CA 0.160 62.424 62.300 -0.060 0.000 1.101 278 V CB -0.286 31.501 31.823 -0.060 0.000 0.891 278 V HN -0.000 nan 8.190 nan 0.000 0.446 279 A N 2.568 125.371 122.820 -0.028 0.000 2.477 279 A HA 0.592 4.913 4.320 0.000 0.000 0.246 279 A C 0.620 178.166 177.584 -0.063 0.000 1.078 279 A CA 0.815 52.847 52.037 -0.008 0.000 0.770 279 A CB -0.220 18.831 19.000 0.085 0.000 1.011 279 A HN 0.877 nan 8.150 nan 0.000 0.494 280 T N -0.228 114.299 114.554 -0.045 0.000 2.940 280 T HA 0.570 4.920 4.350 0.000 0.000 0.288 280 T C 0.953 175.624 174.700 -0.049 0.000 1.033 280 T CA -0.427 61.635 62.100 -0.064 0.000 1.033 280 T CB 0.837 69.675 68.868 -0.050 0.000 1.079 280 T HN 0.395 nan 8.240 nan 0.000 0.496 281 I N 0.902 121.433 120.570 -0.064 0.000 2.353 281 I HA 0.139 4.309 4.170 0.000 0.000 0.248 281 I C 2.792 178.918 176.117 0.016 0.000 1.119 281 I CA 1.005 62.287 61.300 -0.031 0.000 1.417 281 I CB -0.958 37.015 38.000 -0.046 0.000 1.078 281 I HN 0.848 nan 8.210 nan 0.000 0.421 282 G N 1.304 110.104 108.800 -0.000 0.000 2.446 282 G HA2 -0.208 3.753 3.960 0.000 0.000 0.217 282 G HA3 -0.208 3.753 3.960 0.000 0.000 0.217 282 G C 1.765 176.695 174.900 0.050 0.000 1.168 282 G CA 0.973 46.081 45.100 0.013 0.000 0.771 282 G HN 0.500 nan 8.290 nan 0.000 0.551 283 G N 0.274 109.101 108.800 0.046 0.000 2.408 283 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 283 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 283 G C 1.627 176.607 174.900 0.133 0.000 1.150 283 G CA 1.038 46.182 45.100 0.073 0.000 0.776 283 G HN 0.526 nan 8.290 nan 0.000 0.542 284 N N 0.234 119.021 118.700 0.145 0.000 2.166 284 N HA -0.066 4.674 4.740 0.000 0.000 0.186 284 N C 2.218 177.886 175.510 0.264 0.000 1.019 284 N CA 0.911 54.090 53.050 0.214 0.000 0.856 284 N CB -0.097 38.530 38.487 0.233 0.000 0.993 284 N HN 0.368 nan 8.380 nan 0.000 0.426 285 I N 0.835 121.559 120.570 0.256 0.000 2.277 285 I HA -0.106 4.064 4.170 0.000 0.000 0.243 285 I C 2.388 178.772 176.117 0.445 0.000 1.094 285 I CA 0.771 62.303 61.300 0.386 0.000 1.393 285 I CB -0.239 37.877 38.000 0.195 0.000 1.078 285 I HN 0.088 nan 8.210 nan 0.000 0.417 286 A N 0.445 123.438 122.820 0.289 0.000 2.121 286 A HA -0.189 4.131 4.320 0.000 0.000 0.218 286 A C 1.933 179.696 177.584 0.298 0.000 1.154 286 A CA 1.683 53.915 52.037 0.324 0.000 0.679 286 A CB -0.793 18.334 19.000 0.212 0.000 0.795 286 A HN 0.450 nan 8.150 nan 0.000 0.458 287 N N -0.159 118.709 118.700 0.279 0.000 2.188 287 N HA 0.034 4.774 4.740 0.000 0.000 0.184 287 N C 1.195 176.853 175.510 0.248 0.000 1.018 287 N CA 1.628 54.829 53.050 0.252 0.000 0.858 287 N CB -0.263 38.358 38.487 0.223 0.000 0.989 287 N HN 0.594 nan 8.380 nan 0.000 0.426 288 G N -0.289 108.732 108.800 0.369 0.000 2.221 288 G HA2 -0.279 3.681 3.960 0.000 0.000 0.265 288 G HA3 -0.279 3.681 3.960 0.000 0.000 0.265 288 G C -0.079 174.942 174.900 0.202 0.000 1.041 288 G CA 0.716 46.081 45.100 0.442 0.000 0.807 288 G HN 0.579 nan 8.290 nan 0.000 0.502 289 S N 0.474 116.263 115.700 0.150 0.000 2.548 289 S HA 0.536 5.006 4.470 0.000 0.000 0.277 289 S C 0.105 174.733 174.600 0.046 0.000 1.315 289 S CA -0.626 57.633 58.200 0.098 0.000 1.050 289 S CB 1.204 64.466 63.200 0.104 0.000 0.918 289 S HN 0.183 nan 8.310 nan 0.000 0.497 290 P HA 0.032 nan 4.420 nan 0.000 0.233 290 P C 0.778 178.088 177.300 0.017 0.000 1.167 290 P CA 0.825 63.951 63.100 0.043 0.000 0.770 290 P CB -0.080 31.698 31.700 0.130 0.000 0.837 291 I N -1.364 119.227 120.570 0.036 0.000 3.728 291 I HA 0.155 4.326 4.170 0.000 0.000 0.307 291 I C 1.426 177.537 176.117 -0.010 0.000 1.276 291 I CA -0.204 61.103 61.300 0.011 0.000 1.285 291 I CB -0.666 37.346 38.000 0.021 0.000 1.038 291 I HN -0.167 nan 8.210 nan 0.000 0.445 292 G N 1.256 110.058 108.800 0.003 0.000 2.353 292 G HA2 -0.030 3.930 3.960 0.000 0.000 0.239 292 G HA3 -0.030 3.930 3.960 0.000 0.000 0.239 292 G C 0.231 175.147 174.900 0.027 0.000 1.295 292 G CA -0.118 44.996 45.100 0.023 0.000 0.884 292 G HN 0.176 nan 8.290 nan 0.000 0.537 293 D N 1.829 122.272 120.400 0.071 0.000 2.346 293 D HA -0.008 4.633 4.640 0.000 0.000 0.206 293 D C 2.340 178.741 176.300 0.169 0.000 1.001 293 D CA 0.854 54.917 54.000 0.105 0.000 0.871 293 D CB 0.336 41.194 40.800 0.096 0.000 0.943 293 D HN 0.507 nan 8.370 nan 0.000 0.518 294 G N 2.256 111.195 108.800 0.232 0.000 2.434 294 G HA2 -0.163 3.798 3.960 0.000 0.000 0.214 294 G HA3 -0.163 3.798 3.960 0.000 0.000 0.214 294 G C -0.722 174.235 174.900 0.095 0.000 1.202 294 G CA 0.392 45.588 45.100 0.160 0.000 0.788 294 G HN 0.223 nan 8.290 nan 0.000 0.539 295 P HA -0.092 nan 4.420 nan 0.000 0.215 295 P C -1.304 176.005 177.300 0.015 0.000 1.163 295 P CA 2.058 65.197 63.100 0.064 0.000 0.894 295 P CB -0.848 30.787 31.700 -0.110 0.000 0.791 296 P HA -0.171 nan 4.420 nan 0.000 0.216 296 P C 1.433 178.705 177.300 -0.046 0.000 1.150 296 P CA 2.093 65.167 63.100 -0.044 0.000 0.837 296 P CB -0.641 31.019 31.700 -0.067 0.000 0.786 297 A N -0.477 122.327 122.820 -0.027 0.000 1.855 297 A HA -0.153 4.167 4.320 0.000 0.000 0.215 297 A C 2.208 179.771 177.584 -0.036 0.000 1.191 297 A CA 1.486 53.499 52.037 -0.039 0.000 0.613 297 A CB -1.614 17.374 19.000 -0.019 0.000 0.829 297 A HN 0.100 nan 8.150 nan 0.000 0.442 298 L N -0.713 120.505 121.223 -0.008 0.000 2.093 298 L HA -0.137 4.203 4.340 0.000 0.000 0.208 298 L C 2.482 179.359 176.870 0.011 0.000 1.085 298 L CA 1.076 55.912 54.840 -0.006 0.000 0.755 298 L CB -0.642 41.433 42.059 0.027 0.000 0.904 298 L HN 0.342 nan 8.230 nan 0.000 0.435 299 I N 0.418 121.010 120.570 0.036 0.000 2.226 299 I HA -0.281 3.890 4.170 0.000 0.000 0.245 299 I C 2.831 178.958 176.117 0.017 0.000 1.100 299 I CA 1.258 62.588 61.300 0.050 0.000 1.374 299 I CB -0.419 37.626 38.000 0.075 0.000 1.057 299 I HN 0.194 nan 8.210 nan 0.000 0.413 300 A N 1.231 124.040 122.820 -0.017 0.000 1.972 300 A HA -0.204 4.116 4.320 0.000 0.000 0.219 300 A C 2.281 179.848 177.584 -0.029 0.000 1.169 300 A CA 1.924 53.937 52.037 -0.040 0.000 0.635 300 A CB -0.641 18.307 19.000 -0.086 0.000 0.810 300 A HN 0.614 nan 8.150 nan 0.000 0.446 301 M N -2.804 116.777 119.600 -0.032 0.000 2.495 301 M HA 0.451 4.931 4.480 0.000 0.000 0.237 301 M C 0.992 177.287 176.300 -0.008 0.000 1.131 301 M CA 0.755 56.039 55.300 -0.026 0.000 1.032 301 M CB 0.078 32.633 32.600 -0.074 0.000 1.513 301 M HN 0.667 nan 8.290 nan 0.000 0.488 302 G N 1.531 110.332 108.800 0.003 0.000 2.291 302 G HA2 -0.080 3.880 3.960 0.000 0.000 0.271 302 G HA3 -0.080 3.880 3.960 0.000 0.000 0.271 302 G C 0.040 174.952 174.900 0.020 0.000 1.099 302 G CA 0.010 45.122 45.100 0.019 0.000 0.919 302 G HN 0.998 nan 8.290 nan 0.000 0.496 303 A N -0.104 122.726 122.820 0.016 0.000 2.386 303 A HA 0.825 5.145 4.320 0.000 0.000 0.248 303 A C 0.963 178.562 177.584 0.026 0.000 1.082 303 A CA 0.751 52.798 52.037 0.017 0.000 0.789 303 A CB 0.589 19.593 19.000 0.008 0.000 1.025 303 A HN 2.072 nan 8.150 nan 0.000 0.490 304 S N 0.843 116.552 115.700 0.015 0.000 2.549 304 S HA 0.663 5.133 4.470 0.000 0.000 0.297 304 S C -0.625 173.964 174.600 -0.019 0.000 1.115 304 S CA -0.670 57.533 58.200 0.005 0.000 1.059 304 S CB 1.200 64.401 63.200 0.001 0.000 1.046 304 S HN 1.068 nan 8.310 nan 0.000 0.506 305 L N 1.872 123.068 121.223 -0.045 0.000 2.317 305 L HA 0.672 5.012 4.340 0.000 0.000 0.281 305 L C -0.526 176.274 176.870 -0.116 0.000 1.024 305 L CA 0.132 54.907 54.840 -0.110 0.000 0.810 305 L CB 1.996 43.935 42.059 -0.201 0.000 1.240 305 L HN 0.874 nan 8.230 nan 0.000 0.427 306 T N 6.023 120.501 114.554 -0.127 0.000 2.770 306 T HA 0.563 4.914 4.350 0.000 0.000 0.283 306 T C -0.413 174.189 174.700 -0.164 0.000 0.988 306 T CA -0.290 61.740 62.100 -0.117 0.000 0.957 306 T CB 0.626 69.447 68.868 -0.079 0.000 0.930 306 T HN 0.409 nan 8.240 nan 0.000 0.443 307 L N 3.167 124.285 121.223 -0.175 0.000 2.331 307 L HA 0.692 5.032 4.340 0.000 0.000 0.275 307 L C 0.280 176.989 176.870 -0.268 0.000 1.022 307 L CA -1.010 53.697 54.840 -0.221 0.000 0.812 307 L CB 1.759 43.721 42.059 -0.163 0.000 1.257 307 L HN 0.397 nan 8.230 nan 0.000 0.435 308 R N 2.451 122.655 120.500 -0.492 0.000 2.502 308 R HA 0.359 4.699 4.340 0.000 0.000 0.300 308 R C -0.846 175.093 176.300 -0.602 0.000 0.984 308 R CA -0.692 55.082 56.100 -0.543 0.000 0.882 308 R CB 1.345 31.289 30.300 -0.593 0.000 1.180 308 R HN 0.560 nan 8.270 nan 0.000 0.444 309 R N 3.857 124.204 120.500 -0.256 0.000 2.790 309 R HA 0.241 4.581 4.340 0.000 0.000 0.274 309 R C 0.100 176.382 176.300 -0.030 0.000 1.334 309 R CA 0.835 56.868 56.100 -0.112 0.000 1.543 309 R CB 0.596 30.853 30.300 -0.072 0.000 1.154 309 R HN 1.042 nan 8.270 nan 0.000 0.601 310 G N 2.356 111.190 108.800 0.057 0.000 2.950 310 G HA2 -0.430 3.530 3.960 0.000 0.000 0.299 310 G HA3 -0.430 3.530 3.960 0.000 0.000 0.299 310 G C 0.551 175.490 174.900 0.065 0.000 1.310 310 G CA 0.502 45.665 45.100 0.105 0.000 0.994 310 G HN 0.506 nan 8.290 nan 0.000 0.575 311 Q N 1.456 121.273 119.800 0.028 0.000 2.391 311 Q HA 0.280 4.620 4.340 0.000 0.000 0.211 311 Q C 1.169 177.161 176.000 -0.012 0.000 0.908 311 Q CA 0.898 56.711 55.803 0.017 0.000 0.920 311 Q CB 0.020 28.768 28.738 0.016 0.000 1.056 311 Q HN 0.714 nan 8.270 nan 0.000 0.523 312 E N 0.876 121.058 120.200 -0.029 0.000 2.415 312 E HA 0.029 4.379 4.350 0.000 0.000 0.262 312 E C -0.446 176.110 176.600 -0.073 0.000 1.038 312 E CA 0.317 56.690 56.400 -0.046 0.000 0.921 312 E CB 0.683 30.353 29.700 -0.050 0.000 0.950 312 E HN 0.037 nan 8.360 nan 0.000 0.438 313 R N 2.289 122.750 120.500 -0.064 0.000 2.575 313 R HA 0.205 4.546 4.340 0.000 0.000 0.292 313 R C -0.670 175.592 176.300 -0.064 0.000 1.246 313 R CA -0.374 55.679 56.100 -0.078 0.000 0.973 313 R CB 0.891 31.155 30.300 -0.059 0.000 1.187 313 R HN 0.411 nan 8.270 nan 0.000 0.478 314 R N 1.915 122.369 120.500 -0.076 0.000 2.528 314 R HA 0.475 4.816 4.340 0.000 0.000 0.271 314 R C -0.357 175.908 176.300 -0.058 0.000 1.056 314 R CA -0.612 55.455 56.100 -0.055 0.000 1.117 314 R CB 1.378 31.649 30.300 -0.048 0.000 1.085 314 R HN 0.370 nan 8.270 nan 0.000 0.530 315 R N 2.561 123.038 120.500 -0.039 0.000 2.522 315 R HA 0.355 4.695 4.340 0.000 0.000 0.283 315 R C -1.329 174.960 176.300 -0.018 0.000 1.074 315 R CA -0.473 55.605 56.100 -0.036 0.000 0.925 315 R CB 1.509 31.791 30.300 -0.030 0.000 1.205 315 R HN 0.693 nan 8.270 nan 0.000 0.436 316 M N 2.298 121.889 119.600 -0.015 0.000 2.644 316 M HA 0.585 5.065 4.480 0.000 0.000 0.273 316 M C -3.042 173.269 176.300 0.018 0.000 1.253 316 M CA -2.210 53.096 55.300 0.010 0.000 0.852 316 M CB 2.345 34.963 32.600 0.029 0.000 1.708 316 M HN 0.191 nan 8.290 nan 0.000 0.471 317 P HA 0.128 nan 4.420 nan 0.000 0.268 317 P C 0.748 178.101 177.300 0.089 0.000 1.204 317 P CA -0.348 62.785 63.100 0.055 0.000 0.768 317 P CB 0.471 32.206 31.700 0.059 0.000 0.842 318 L N 4.282 125.566 121.223 0.103 0.000 2.089 318 L HA -0.243 4.098 4.340 0.000 0.000 0.213 318 L C 2.026 179.086 176.870 0.316 0.000 1.079 318 L CA 1.952 56.895 54.840 0.172 0.000 0.758 318 L CB -1.044 41.130 42.059 0.192 0.000 0.891 318 L HN 0.461 nan 8.230 nan 0.000 0.433 319 E N -1.549 118.816 120.200 0.276 0.000 2.333 319 E HA -0.233 4.118 4.350 0.000 0.000 0.198 319 E C 0.985 177.757 176.600 0.287 0.000 1.007 319 E CA 1.378 57.971 56.400 0.321 0.000 0.845 319 E CB -0.580 29.241 29.700 0.203 0.000 0.766 319 E HN 0.552 nan 8.360 nan 0.000 0.507 320 D N 0.017 120.539 120.400 0.204 0.000 2.355 320 D HA -0.012 4.628 4.640 0.000 0.000 0.218 320 D C 1.274 177.654 176.300 0.135 0.000 1.004 320 D CA 0.199 54.286 54.000 0.145 0.000 0.880 320 D CB -0.353 40.507 40.800 0.100 0.000 0.911 320 D HN 0.193 nan 8.370 nan 0.000 0.528 321 F N 0.699 120.609 119.950 -0.067 0.000 2.234 321 F HA 0.096 4.623 4.527 0.000 0.000 0.296 321 F C 0.206 175.812 175.800 -0.323 0.000 1.089 321 F CA 0.231 58.064 58.000 -0.279 0.000 1.343 321 F CB -0.070 38.615 39.000 -0.525 0.000 1.040 321 F HN -0.298 nan 8.300 nan 0.000 0.498 322 F N 1.577 121.501 119.950 -0.044 0.000 2.390 322 F HA 0.279 4.806 4.527 0.000 0.000 0.361 322 F C 0.735 176.495 175.800 -0.066 0.000 1.124 322 F CA -0.441 57.482 58.000 -0.129 0.000 1.149 322 F CB 0.565 39.576 39.000 0.018 0.000 1.160 322 F HN -0.157 nan 8.300 nan 0.000 0.501 323 L N 1.061 122.295 121.223 0.019 0.000 2.276 323 L HA 0.273 4.613 4.340 0.000 0.000 0.194 323 L C 0.652 177.561 176.870 0.065 0.000 1.099 323 L CA 0.581 55.437 54.840 0.027 0.000 0.800 323 L CB -0.046 41.995 42.059 -0.031 0.000 0.994 323 L HN 0.461 nan 8.230 nan 0.000 0.475 324 E N -1.628 118.605 120.200 0.055 0.000 2.423 324 E HA 0.219 4.569 4.350 0.000 0.000 0.269 324 E C -1.641 175.033 176.600 0.123 0.000 0.948 324 E CA -0.980 55.476 56.400 0.093 0.000 0.802 324 E CB 1.996 31.738 29.700 0.071 0.000 1.339 324 E HN -0.045 nan 8.360 nan 0.000 0.445 325 Y N 1.920 122.243 120.300 0.039 0.000 2.721 325 Y HA -0.083 4.467 4.550 0.000 0.000 0.329 325 Y C 0.662 176.579 175.900 0.028 0.000 1.211 325 Y CA 0.766 58.889 58.100 0.039 0.000 1.512 325 Y CB 0.192 38.670 38.460 0.030 0.000 1.249 325 Y HN 0.529 nan 8.280 nan 0.000 0.549 326 R N 2.099 122.291 120.500 -0.513 0.000 3.878 326 R HA -0.235 4.105 4.340 0.000 0.000 0.330 326 R C -0.888 175.318 176.300 -0.157 0.000 1.186 326 R CA 1.192 57.066 56.100 -0.375 0.000 0.885 326 R CB -1.462 28.625 30.300 -0.356 0.000 1.377 326 R HN 0.643 nan 8.270 nan 0.000 0.523 327 K N 0.946 121.280 120.400 -0.109 0.000 2.615 327 K HA 0.328 4.648 4.320 0.000 0.000 0.249 327 K C -1.182 175.325 176.600 -0.155 0.000 0.977 327 K CA -0.448 55.782 56.287 -0.095 0.000 0.833 327 K CB 1.466 33.938 32.500 -0.047 0.000 1.208 327 K HN -0.050 nan 8.250 nan 0.000 0.443 328 Q N 1.362 121.007 119.800 -0.257 0.000 2.399 328 Q HA 0.307 4.648 4.340 0.000 0.000 0.276 328 Q C -1.282 174.456 176.000 -0.436 0.000 1.098 328 Q CA -0.820 54.641 55.803 -0.571 0.000 0.827 328 Q CB 1.756 29.895 28.738 -0.999 0.000 1.386 328 Q HN 0.540 nan 8.270 nan 0.000 0.443 329 D N 1.339 121.428 120.400 -0.519 0.000 2.600 329 D HA 0.085 4.726 4.640 0.000 0.000 0.226 329 D C -0.956 175.367 176.300 0.037 0.000 1.119 329 D CA 0.126 54.034 54.000 -0.154 0.000 1.051 329 D CB -0.041 40.735 40.800 -0.040 0.000 1.106 329 D HN 0.261 nan 8.370 nan 0.000 0.491 330 R N 2.208 122.723 120.500 0.026 0.000 2.514 330 R HA 0.324 4.664 4.340 0.000 0.000 0.296 330 R C -0.277 176.068 176.300 0.074 0.000 1.012 330 R CA -0.826 55.359 56.100 0.142 0.000 0.897 330 R CB 0.976 31.402 30.300 0.210 0.000 1.184 330 R HN 0.072 nan 8.270 nan 0.000 0.440 331 R N 3.565 124.103 120.500 0.064 0.000 2.615 331 R HA 0.270 4.611 4.340 0.000 0.000 0.270 331 R C -2.308 174.001 176.300 0.016 0.000 1.081 331 R CA -2.009 54.103 56.100 0.021 0.000 1.154 331 R CB 0.181 30.481 30.300 -0.001 0.000 1.063 331 R HN 0.448 nan 8.270 nan 0.000 0.519 332 P HA 0.045 nan 4.420 nan 0.000 0.267 332 P C 0.563 177.762 177.300 -0.168 0.000 1.205 332 P CA 0.718 63.767 63.100 -0.086 0.000 0.765 332 P CB 0.455 32.100 31.700 -0.091 0.000 0.828 333 G N 1.600 110.177 108.800 -0.373 0.000 2.159 333 G HA2 -0.261 3.699 3.960 0.000 0.000 0.256 333 G HA3 -0.261 3.699 3.960 0.000 0.000 0.256 333 G C 0.055 174.910 174.900 -0.075 0.000 0.977 333 G CA -0.077 44.700 45.100 -0.538 0.000 0.652 333 G HN 0.617 nan 8.290 nan 0.000 0.531 334 E N -0.055 120.217 120.200 0.119 0.000 2.179 334 E HA 0.677 5.027 4.350 0.000 0.000 0.275 334 E C 0.028 176.876 176.600 0.413 0.000 0.945 334 E CA -1.218 55.284 56.400 0.169 0.000 0.792 334 E CB 0.719 30.445 29.700 0.044 0.000 1.125 334 E HN 0.469 nan 8.360 nan 0.000 0.397 335 F N 1.078 121.180 119.950 0.253 0.000 2.611 335 F HA 0.595 5.123 4.527 0.001 0.000 0.324 335 F C -1.034 174.783 175.800 0.029 0.000 1.061 335 F CA -1.383 56.701 58.000 0.141 0.000 0.954 335 F CB 0.444 39.476 39.000 0.054 0.000 1.301 335 F HN 0.044 nan 8.300 nan 0.000 0.482 336 V N 1.693 121.726 119.914 0.200 0.000 2.508 336 V HA 0.112 4.232 4.120 0.000 0.000 0.281 336 V C 0.646 176.841 176.094 0.169 0.000 1.041 336 V CA 0.185 62.495 62.300 0.017 0.000 1.016 336 V CB 0.814 32.594 31.823 -0.072 0.000 0.984 336 V HN 1.051 nan 8.190 nan 0.000 0.478 337 E N 3.032 123.255 120.200 0.039 0.000 2.228 337 E HA 0.131 4.481 4.350 0.000 0.000 0.197 337 E C 0.555 177.180 176.600 0.042 0.000 0.909 337 E CA 0.804 57.272 56.400 0.114 0.000 0.911 337 E CB 0.804 30.519 29.700 0.024 0.000 0.887 337 E HN 0.855 nan 8.360 nan 0.000 0.481 338 S N -0.654 115.033 115.700 -0.022 0.000 2.595 338 S HA 0.469 4.940 4.470 0.000 0.000 0.270 338 S C -0.821 173.747 174.600 -0.053 0.000 1.145 338 S CA -0.642 57.539 58.200 -0.032 0.000 0.825 338 S CB 1.552 64.739 63.200 -0.021 0.000 1.107 338 S HN 0.138 nan 8.310 nan 0.000 0.461 339 V N -1.175 118.714 119.914 -0.042 0.000 2.815 339 V HA 0.925 5.045 4.120 0.000 0.000 0.314 339 V C -0.538 175.550 176.094 -0.010 0.000 1.064 339 V CA -0.616 61.665 62.300 -0.032 0.000 0.952 339 V CB 1.459 33.268 31.823 -0.024 0.000 1.020 339 V HN 1.003 nan 8.190 nan 0.000 0.439 340 T N 5.070 119.626 114.554 0.003 0.000 2.791 340 T HA 0.654 5.005 4.350 0.000 0.000 0.288 340 T C -0.319 174.412 174.700 0.051 0.000 0.999 340 T CA -0.297 61.820 62.100 0.029 0.000 0.952 340 T CB 0.866 69.743 68.868 0.015 0.000 0.938 340 T HN 0.628 nan 8.240 nan 0.000 0.444 341 L N 5.072 126.360 121.223 0.109 0.000 2.343 341 L HA 0.520 4.861 4.340 0.000 0.000 0.275 341 L C -1.947 175.039 176.870 0.193 0.000 1.056 341 L CA -2.568 52.349 54.840 0.128 0.000 0.804 341 L CB 0.792 42.946 42.059 0.158 0.000 1.203 341 L HN 0.305 nan 8.230 nan 0.000 0.440 342 P HA 0.065 nan 4.420 nan 0.000 0.272 342 P C -0.171 177.308 177.300 0.298 0.000 1.240 342 P CA -0.422 62.776 63.100 0.164 0.000 0.791 342 P CB 0.950 32.730 31.700 0.133 0.000 0.978 343 K N -0.470 119.997 120.400 0.112 0.000 2.148 343 K HA 0.018 4.338 4.320 0.000 0.000 0.204 343 K C 1.045 177.724 176.600 0.131 0.000 1.050 343 K CA 1.243 57.568 56.287 0.064 0.000 0.942 343 K CB -0.162 32.285 32.500 -0.089 0.000 0.724 343 K HN 0.385 nan 8.250 nan 0.000 0.446 344 S N -1.394 114.389 115.700 0.138 0.000 2.540 344 S HA 0.624 5.095 4.470 0.000 0.000 0.275 344 S C -1.828 172.878 174.600 0.176 0.000 1.123 344 S CA -0.595 57.659 58.200 0.089 0.000 0.907 344 S CB 1.894 65.109 63.200 0.025 0.000 1.081 344 S HN 0.156 nan 8.310 nan 0.000 0.476 345 A N 4.700 127.632 122.820 0.186 0.000 3.307 345 A HA 0.541 4.862 4.320 0.000 0.000 0.289 345 A C -2.479 175.169 177.584 0.106 0.000 1.138 345 A CA -0.843 51.287 52.037 0.155 0.000 0.860 345 A CB 0.628 19.737 19.000 0.182 0.000 1.318 345 A HN 0.584 nan 8.150 nan 0.000 0.551 346 P HA 0.125 nan 4.420 nan 0.000 0.253 346 P C 1.076 178.391 177.300 0.026 0.000 1.260 346 P CA 1.126 64.242 63.100 0.027 0.000 0.800 346 P CB 0.359 32.060 31.700 0.002 0.000 1.162 347 G N -0.286 108.544 108.800 0.050 0.000 3.044 347 G HA2 0.125 4.086 3.960 0.000 0.000 0.223 347 G HA3 0.125 4.086 3.960 0.000 0.000 0.223 347 G C 0.139 175.142 174.900 0.171 0.000 1.123 347 G CA -0.040 45.112 45.100 0.087 0.000 0.765 347 G HN 0.229 nan 8.290 nan 0.000 0.546 348 L N 2.079 123.363 121.223 0.102 0.000 2.410 348 L HA 0.515 4.855 4.340 0.000 0.000 0.273 348 L C -0.402 176.506 176.870 0.063 0.000 1.144 348 L CA -0.349 54.534 54.840 0.072 0.000 0.863 348 L CB 0.402 42.478 42.059 0.029 0.000 1.140 348 L HN -0.094 nan 8.230 nan 0.000 0.463 349 R N 4.054 124.580 120.500 0.043 0.000 2.750 349 R HA 0.584 4.924 4.340 0.000 0.000 0.281 349 R C -1.465 174.590 176.300 -0.408 0.000 0.972 349 R CA -0.527 55.485 56.100 -0.147 0.000 0.912 349 R CB 1.587 31.861 30.300 -0.043 0.000 1.187 349 R HN 0.659 nan 8.270 nan 0.000 0.464 350 C N 2.534 121.521 119.300 -0.521 0.000 2.364 350 C HA 0.543 5.004 4.460 0.000 0.000 0.324 350 C C -0.938 173.789 174.990 -0.440 0.000 1.234 350 C CA -0.956 57.809 59.018 -0.420 0.000 1.417 350 C CB -0.124 27.513 27.740 -0.172 0.000 2.101 350 C HN 0.703 nan 8.230 nan 0.000 0.466 351 Y N 1.730 122.040 120.300 0.017 0.000 2.328 351 Y HA 0.497 5.047 4.550 0.000 0.000 0.333 351 Y C 0.299 176.220 175.900 0.035 0.000 0.958 351 Y CA -0.575 57.550 58.100 0.040 0.000 1.167 351 Y CB 1.056 39.546 38.460 0.049 0.000 1.151 351 Y HN 0.563 nan 8.280 nan 0.000 0.470 352 K N 3.587 124.107 120.400 0.199 0.000 2.138 352 K HA 0.681 5.001 4.320 0.000 0.000 0.263 352 K C -1.795 174.896 176.600 0.153 0.000 0.965 352 K CA -0.869 55.503 56.287 0.141 0.000 0.868 352 K CB 1.192 33.763 32.500 0.118 0.000 1.083 352 K HN 0.680 nan 8.250 nan 0.000 0.443 353 L N 3.126 124.409 121.223 0.100 0.000 2.439 353 L HA 0.464 4.805 4.340 0.000 0.000 0.270 353 L C -1.440 175.461 176.870 0.051 0.000 0.972 353 L CA 0.164 55.051 54.840 0.078 0.000 0.836 353 L CB 1.819 43.909 42.059 0.051 0.000 1.255 353 L HN 0.858 nan 8.230 nan 0.000 0.404 354 S N 2.680 118.387 115.700 0.012 0.000 2.776 354 S HA 0.531 5.002 4.470 0.000 0.000 0.292 354 S C 0.390 174.941 174.600 -0.081 0.000 1.187 354 S CA -0.968 57.224 58.200 -0.014 0.000 0.834 354 S CB 1.521 64.709 63.200 -0.021 0.000 1.199 354 S HN 0.541 nan 8.310 nan 0.000 0.514 355 K N -0.081 120.270 120.400 -0.081 0.000 2.097 355 K HA 0.065 4.385 4.320 0.000 0.000 0.205 355 K C 0.816 177.305 176.600 -0.186 0.000 1.050 355 K CA 0.961 57.177 56.287 -0.119 0.000 0.938 355 K CB -0.007 32.444 32.500 -0.081 0.000 0.718 355 K HN 0.434 nan 8.250 nan 0.000 0.442 356 R N -0.575 119.828 120.500 -0.162 0.000 2.740 356 R HA 0.195 4.535 4.340 0.000 0.000 0.282 356 R C 0.373 176.589 176.300 -0.139 0.000 0.969 356 R CA -0.388 55.619 56.100 -0.155 0.000 0.918 356 R CB 0.899 31.174 30.300 -0.041 0.000 1.175 356 R HN -0.118 nan 8.270 nan 0.000 0.464 357 F N 0.408 120.372 119.950 0.024 0.000 2.113 357 F HA -0.067 4.460 4.527 0.000 0.000 0.297 357 F C 0.567 176.377 175.800 0.016 0.000 1.103 357 F CA 0.842 58.856 58.000 0.025 0.000 1.248 357 F CB 0.250 39.265 39.000 0.026 0.000 0.999 357 F HN 0.428 nan 8.300 nan 0.000 0.475 358 D N -0.403 120.112 120.400 0.191 0.000 2.181 358 D HA 0.206 4.846 4.640 0.000 0.000 0.248 358 D C 0.097 176.429 176.300 0.054 0.000 1.020 358 D CA -0.376 53.686 54.000 0.103 0.000 0.891 358 D CB 1.173 42.016 40.800 0.070 0.000 1.187 358 D HN -0.070 nan 8.370 nan 0.000 0.443 359 Q N 0.636 120.456 119.800 0.033 0.000 2.435 359 Q HA -0.249 4.091 4.340 0.000 0.000 0.286 359 Q C -1.496 174.501 176.000 -0.004 0.000 1.229 359 Q CA 0.870 56.678 55.803 0.009 0.000 0.884 359 Q CB -1.017 27.726 28.738 0.009 0.000 1.245 359 Q HN 0.417 nan 8.270 nan 0.000 0.488 360 D N -0.531 119.864 120.400 -0.008 0.000 2.879 360 D HA 0.442 5.082 4.640 0.000 0.000 0.236 360 D C -0.061 176.216 176.300 -0.038 0.000 1.171 360 D CA -0.404 53.585 54.000 -0.019 0.000 0.868 360 D CB 0.898 41.690 40.800 -0.012 0.000 1.598 360 D HN 0.400 nan 8.370 nan 0.000 0.497 361 I N -0.216 120.325 120.570 -0.048 0.000 2.764 361 I HA 0.506 4.676 4.170 0.000 0.000 0.294 361 I C 0.063 176.161 176.117 -0.032 0.000 1.045 361 I CA -0.479 60.782 61.300 -0.064 0.000 1.340 361 I CB 1.194 39.153 38.000 -0.069 0.000 1.436 361 I HN 0.087 nan 8.210 nan 0.000 0.567 362 S N 2.910 118.593 115.700 -0.030 0.000 2.576 362 S HA 0.392 4.862 4.470 0.000 0.000 0.276 362 S C 0.870 175.474 174.600 0.006 0.000 1.339 362 S CA -0.095 58.103 58.200 -0.002 0.000 1.039 362 S CB 1.579 64.779 63.200 0.001 0.000 0.902 362 S HN 0.819 nan 8.310 nan 0.000 0.516 363 A N 3.089 125.923 122.820 0.023 0.000 1.887 363 A HA 0.389 4.709 4.320 0.000 0.000 0.210 363 A C 0.419 178.002 177.584 -0.001 0.000 1.221 363 A CA 0.447 52.500 52.037 0.027 0.000 0.635 363 A CB 0.096 19.146 19.000 0.084 0.000 0.881 363 A HN 0.581 nan 8.150 nan 0.000 0.456 364 V N -0.649 119.264 119.914 -0.001 0.000 2.540 364 V HA 0.437 4.558 4.120 0.000 0.000 0.302 364 V C -0.955 175.173 176.094 0.057 0.000 1.035 364 V CA -0.826 61.476 62.300 0.003 0.000 0.873 364 V CB 1.033 32.828 31.823 -0.047 0.000 0.992 364 V HN 0.407 nan 8.190 nan 0.000 0.428 365 C N 4.314 123.662 119.300 0.079 0.000 2.316 365 C HA 0.859 5.319 4.460 0.000 0.000 0.324 365 C C 0.558 175.541 174.990 -0.011 0.000 1.226 365 C CA -0.137 58.911 59.018 0.049 0.000 1.450 365 C CB -0.339 27.410 27.740 0.014 0.000 2.123 365 C HN 1.119 nan 8.230 nan 0.000 0.454 366 G N 4.794 113.555 108.800 -0.064 0.000 2.487 366 G HA2 0.604 4.564 3.960 0.000 0.000 0.314 366 G HA3 0.604 4.564 3.960 0.000 0.000 0.314 366 G C -0.884 173.820 174.900 -0.327 0.000 1.267 366 G CA -0.194 44.637 45.100 -0.449 0.000 0.937 366 G HN 0.885 nan 8.290 nan 0.000 0.481 367 C N 2.676 121.705 119.300 -0.451 0.000 2.345 367 C HA 0.706 5.166 4.460 0.000 0.000 0.323 367 C C -0.330 174.473 174.990 -0.312 0.000 1.276 367 C CA -0.691 58.141 59.018 -0.311 0.000 1.543 367 C CB 0.066 27.677 27.740 -0.216 0.000 2.211 367 C HN 0.607 nan 8.230 nan 0.000 0.493 368 L N 3.943 124.992 121.223 -0.289 0.000 2.365 368 L HA 0.610 4.950 4.340 0.000 0.000 0.273 368 L C -0.250 176.412 176.870 -0.347 0.000 1.000 368 L CA -0.021 54.572 54.840 -0.412 0.000 0.819 368 L CB 1.183 42.801 42.059 -0.736 0.000 1.284 368 L HN 0.583 nan 8.230 nan 0.000 0.418 369 N N 3.408 121.962 118.700 -0.244 0.000 2.558 369 N HA 0.533 5.274 4.740 0.000 0.000 0.285 369 N C -1.858 173.630 175.510 -0.036 0.000 1.112 369 N CA -0.260 52.756 53.050 -0.056 0.000 0.857 369 N CB 1.037 39.510 38.487 -0.024 0.000 1.376 369 N HN 0.504 nan 8.380 nan 0.000 0.526 370 L N 1.982 123.240 121.223 0.057 0.000 2.346 370 L HA 0.577 4.917 4.340 0.000 0.000 0.276 370 L C 0.020 176.879 176.870 -0.019 0.000 1.006 370 L CA -0.799 54.053 54.840 0.019 0.000 0.817 370 L CB 2.076 44.166 42.059 0.053 0.000 1.272 370 L HN 0.341 nan 8.230 nan 0.000 0.421 371 T N 3.827 118.360 114.554 -0.034 0.000 2.829 371 T HA 0.608 4.959 4.350 0.000 0.000 0.282 371 T C -0.164 174.496 174.700 -0.068 0.000 0.990 371 T CA -0.443 61.630 62.100 -0.045 0.000 1.028 371 T CB 1.484 70.340 68.868 -0.021 0.000 0.951 371 T HN 0.289 nan 8.240 nan 0.000 0.460 372 L N 2.831 124.004 121.223 -0.082 0.000 2.333 372 L HA 0.517 4.857 4.340 0.000 0.000 0.280 372 L C 0.152 176.999 176.870 -0.038 0.000 1.004 372 L CA -1.049 53.745 54.840 -0.077 0.000 0.820 372 L CB 1.777 43.758 42.059 -0.130 0.000 1.247 372 L HN 0.432 nan 8.230 nan 0.000 0.416 373 K N 2.674 123.063 120.400 -0.018 0.000 2.363 373 K HA 0.364 4.684 4.320 0.000 0.000 0.240 373 K C 0.376 176.977 176.600 0.002 0.000 1.169 373 K CA -0.065 56.218 56.287 -0.007 0.000 1.131 373 K CB 0.072 32.571 32.500 -0.001 0.000 1.771 373 K HN 0.714 nan 8.250 nan 0.000 0.380 374 G N 2.362 111.162 108.800 -0.001 0.000 2.342 374 G HA2 -0.274 3.686 3.960 0.000 0.000 0.267 374 G HA3 -0.274 3.686 3.960 0.000 0.000 0.267 374 G C 0.358 175.274 174.900 0.026 0.000 0.922 374 G CA 0.709 45.815 45.100 0.010 0.000 1.342 374 G HN 1.004 nan 8.290 nan 0.000 0.430 375 S N -1.402 114.323 115.700 0.040 0.000 2.769 375 S HA -0.230 4.240 4.470 0.000 0.000 0.264 375 S C 0.944 175.599 174.600 0.091 0.000 1.288 375 S CA 2.421 60.671 58.200 0.082 0.000 1.378 375 S CB -0.776 62.467 63.200 0.072 0.000 1.702 375 S HN 1.107 nan 8.310 nan 0.000 0.656 376 K N 1.238 121.670 120.400 0.055 0.000 2.182 376 K HA 0.528 4.848 4.320 0.000 0.000 0.262 376 K C -0.043 176.579 176.600 0.036 0.000 0.957 376 K CA -0.557 55.761 56.287 0.051 0.000 0.842 376 K CB 1.180 33.699 32.500 0.031 0.000 1.099 376 K HN 0.465 nan 8.250 nan 0.000 0.438 377 I N 3.547 124.148 120.570 0.051 0.000 2.421 377 I HA -0.045 4.125 4.170 0.000 0.000 0.291 377 I C 1.705 177.827 176.117 0.008 0.000 1.089 377 I CA 0.134 61.451 61.300 0.029 0.000 1.354 377 I CB 0.412 38.448 38.000 0.060 0.000 1.413 377 I HN 0.478 nan 8.210 nan 0.000 0.513 378 E N 3.877 124.073 120.200 -0.006 0.000 2.005 378 E HA -0.017 4.333 4.350 0.000 0.000 0.191 378 E C 0.314 176.910 176.600 -0.006 0.000 0.987 378 E CA 1.195 57.591 56.400 -0.006 0.000 0.814 378 E CB 0.261 29.955 29.700 -0.010 0.000 0.772 378 E HN 0.586 nan 8.360 nan 0.000 0.453 379 T N -0.118 114.430 114.554 -0.009 0.000 2.912 379 T HA 0.644 4.994 4.350 0.000 0.000 0.288 379 T C -0.773 173.921 174.700 -0.010 0.000 1.030 379 T CA -0.712 61.383 62.100 -0.007 0.000 1.020 379 T CB 2.000 70.867 68.868 -0.003 0.000 1.056 379 T HN 0.156 nan 8.240 nan 0.000 0.480 380 A N 2.300 125.114 122.820 -0.010 0.000 2.457 380 A HA 0.651 4.971 4.320 0.000 0.000 0.283 380 A C -0.374 177.208 177.584 -0.003 0.000 1.166 380 A CA -0.779 51.248 52.037 -0.016 0.000 0.740 380 A CB 0.779 19.759 19.000 -0.033 0.000 1.181 380 A HN 0.706 nan 8.150 nan 0.000 0.446 381 R N 2.486 122.978 120.500 -0.014 0.000 2.272 381 R HA 0.515 4.855 4.340 0.000 0.000 0.323 381 R C -1.389 174.894 176.300 -0.028 0.000 1.002 381 R CA -0.165 55.932 56.100 -0.004 0.000 0.900 381 R CB 0.935 31.232 30.300 -0.006 0.000 1.151 381 R HN 0.681 nan 8.270 nan 0.000 0.507 382 I N 2.527 123.113 120.570 0.026 0.000 2.420 382 I HA 0.387 4.557 4.170 0.000 0.000 0.282 382 I C -0.286 175.866 176.117 0.057 0.000 1.019 382 I CA -0.453 60.860 61.300 0.021 0.000 1.130 382 I CB 1.893 40.010 38.000 0.196 0.000 1.262 382 I HN 0.486 nan 8.210 nan 0.000 0.454 383 A N 6.236 128.988 122.820 -0.113 0.000 2.355 383 A HA 0.901 5.221 4.320 0.000 0.000 0.324 383 A C -1.290 176.118 177.584 -0.293 0.000 1.117 383 A CA -0.345 51.668 52.037 -0.040 0.000 0.785 383 A CB 0.954 19.945 19.000 -0.015 0.000 1.254 383 A HN 0.511 nan 8.150 nan 0.000 0.453 384 F N 0.517 120.470 119.950 0.005 0.000 2.540 384 F HA 0.610 5.137 4.527 0.000 0.000 0.317 384 F C 0.805 176.521 175.800 -0.140 0.000 1.104 384 F CA -0.205 57.703 58.000 -0.154 0.000 0.913 384 F CB 2.763 41.470 39.000 -0.489 0.000 1.170 384 F HN 0.764 nan 8.300 nan 0.000 0.450 385 G N 0.185 109.016 108.800 0.051 0.000 2.417 385 G HA2 0.475 4.435 3.960 0.000 0.000 0.334 385 G HA3 0.475 4.435 3.960 0.000 0.000 0.334 385 G C 0.586 175.483 174.900 -0.005 0.000 1.150 385 G CA -0.308 44.794 45.100 0.003 0.000 0.923 385 G HN 1.251 nan 8.290 nan 0.000 0.485 386 G N 0.500 109.289 108.800 -0.018 0.000 2.184 386 G HA2 -0.290 3.670 3.960 0.000 0.000 0.264 386 G HA3 -0.290 3.670 3.960 0.000 0.000 0.264 386 G C 1.181 176.034 174.900 -0.078 0.000 0.975 386 G CA 0.982 46.065 45.100 -0.030 0.000 0.642 386 G HN 0.488 nan 8.290 nan 0.000 0.536 387 M N -0.264 119.251 119.600 -0.142 0.000 2.534 387 M HA 0.524 5.004 4.480 0.000 0.000 0.263 387 M C 1.330 177.598 176.300 -0.053 0.000 1.152 387 M CA 1.389 56.529 55.300 -0.266 0.000 1.145 387 M CB -0.050 32.051 32.600 -0.832 0.000 1.333 387 M HN 0.766 nan 8.290 nan 0.000 0.477 388 A N -1.149 121.699 122.820 0.046 0.000 2.504 388 A HA 0.722 5.042 4.320 0.000 0.000 0.285 388 A C 0.928 178.558 177.584 0.076 0.000 1.261 388 A CA -0.063 52.049 52.037 0.124 0.000 0.741 388 A CB -0.044 19.110 19.000 0.256 0.000 1.327 388 A HN 0.280 nan 8.150 nan 0.000 0.441 389 G N -1.262 107.587 108.800 0.082 0.000 2.776 389 G HA2 0.383 4.344 3.960 0.000 0.000 0.209 389 G HA3 0.383 4.344 3.960 0.000 0.000 0.209 389 G C 0.093 175.133 174.900 0.234 0.000 1.145 389 G CA 1.225 46.402 45.100 0.129 0.000 0.791 389 G HN 1.278 nan 8.290 nan 0.000 0.530 390 V N -0.166 119.838 119.914 0.150 0.000 2.969 390 V HA 0.508 4.628 4.120 0.000 0.000 0.304 390 V C -2.613 173.509 176.094 0.046 0.000 1.192 390 V CA -2.013 60.351 62.300 0.106 0.000 0.962 390 V CB 3.035 34.947 31.823 0.149 0.000 1.045 390 V HN -0.068 nan 8.190 nan 0.000 0.428 391 P HA 0.395 nan 4.420 nan 0.000 0.271 391 P C -1.596 175.732 177.300 0.047 0.000 1.226 391 P CA 0.019 63.056 63.100 -0.105 0.000 0.765 391 P CB 0.156 31.621 31.700 -0.392 0.000 0.835 392 K N 1.512 122.017 120.400 0.175 0.000 2.556 392 K HA 0.555 4.875 4.320 0.000 0.000 0.274 392 K C -0.745 176.042 176.600 0.311 0.000 0.966 392 K CA -1.199 55.226 56.287 0.229 0.000 0.865 392 K CB 1.808 34.442 32.500 0.223 0.000 1.444 392 K HN 0.070 nan 8.250 nan 0.000 0.433 393 R N 0.518 121.157 120.500 0.231 0.000 2.539 393 R HA 0.319 4.659 4.340 0.000 0.000 0.275 393 R C -0.227 176.233 176.300 0.267 0.000 1.077 393 R CA -0.390 55.856 56.100 0.243 0.000 1.097 393 R CB 1.194 31.582 30.300 0.147 0.000 1.018 393 R HN 0.770 nan 8.270 nan 0.000 0.483 394 A N 2.414 125.463 122.820 0.381 0.000 2.797 394 A HA 0.289 4.610 4.320 0.000 0.000 0.296 394 A C 1.266 178.946 177.584 0.160 0.000 1.580 394 A CA 0.181 52.388 52.037 0.284 0.000 1.277 394 A CB -0.079 19.271 19.000 0.582 0.000 1.101 394 A HN 0.934 nan 8.150 nan 0.000 0.562 395 A N 2.993 125.828 122.820 0.025 0.000 1.851 395 A HA 0.039 4.360 4.320 0.000 0.000 0.216 395 A C 2.441 180.052 177.584 0.045 0.000 1.195 395 A CA 2.228 54.281 52.037 0.026 0.000 0.622 395 A CB -0.977 18.011 19.000 -0.019 0.000 0.831 395 A HN 1.502 nan 8.150 nan 0.000 0.444 396 A N -1.935 120.905 122.820 0.033 0.000 1.933 396 A HA -0.005 4.315 4.320 0.000 0.000 0.218 396 A C 2.055 179.715 177.584 0.126 0.000 1.175 396 A CA 1.664 53.735 52.037 0.057 0.000 0.628 396 A CB -0.640 18.381 19.000 0.035 0.000 0.814 396 A HN 0.642 nan 8.150 nan 0.000 0.444 397 F N 0.772 120.738 119.950 0.026 0.000 2.163 397 F HA -0.046 4.481 4.527 0.000 0.000 0.297 397 F C 2.169 178.011 175.800 0.069 0.000 1.094 397 F CA 1.774 59.812 58.000 0.064 0.000 1.290 397 F CB -0.264 38.806 39.000 0.115 0.000 1.017 397 F HN 0.350 nan 8.300 nan 0.000 0.483 398 E N 0.135 120.371 120.200 0.060 0.000 2.031 398 E HA -0.221 4.129 4.350 0.000 0.000 0.193 398 E C 2.401 178.958 176.600 -0.071 0.000 0.994 398 E CA 1.159 57.539 56.400 -0.034 0.000 0.800 398 E CB -0.512 29.217 29.700 0.048 0.000 0.752 398 E HN 0.439 nan 8.360 nan 0.000 0.447 399 A N 1.466 124.272 122.820 -0.023 0.000 1.892 399 A HA -0.142 4.178 4.320 0.000 0.000 0.218 399 A C 2.224 179.782 177.584 -0.043 0.000 1.188 399 A CA 1.812 53.836 52.037 -0.022 0.000 0.631 399 A CB -0.560 18.439 19.000 -0.002 0.000 0.822 399 A HN 0.280 nan 8.150 nan 0.000 0.447 400 A N -2.069 120.715 122.820 -0.060 0.000 2.291 400 A HA 0.464 4.784 4.320 0.000 0.000 0.220 400 A C 1.382 178.899 177.584 -0.113 0.000 1.262 400 A CA 0.594 52.595 52.037 -0.061 0.000 0.867 400 A CB -0.283 18.703 19.000 -0.024 0.000 0.888 400 A HN 0.449 nan 8.150 nan 0.000 0.487 401 L N -1.119 120.015 121.223 -0.149 0.000 2.840 401 L HA 0.452 4.792 4.340 0.000 0.000 0.249 401 L C 0.272 177.101 176.870 -0.068 0.000 1.119 401 L CA 0.351 55.093 54.840 -0.163 0.000 0.930 401 L CB 0.180 42.048 42.059 -0.317 0.000 1.295 401 L HN 0.313 nan 8.230 nan 0.000 0.534 402 I N 0.105 120.645 120.570 -0.051 0.000 2.556 402 I HA 0.335 4.505 4.170 0.000 0.000 0.284 402 I C 1.585 177.699 176.117 -0.006 0.000 1.114 402 I CA 0.809 62.097 61.300 -0.020 0.000 1.418 402 I CB 0.289 38.279 38.000 -0.017 0.000 1.394 402 I HN 0.354 nan 8.210 nan 0.000 0.552 403 G N 3.470 112.274 108.800 0.006 0.000 2.225 403 G HA2 -0.207 3.754 3.960 0.000 0.000 0.254 403 G HA3 -0.207 3.754 3.960 0.000 0.000 0.254 403 G C 0.352 175.265 174.900 0.022 0.000 0.988 403 G CA -0.388 44.720 45.100 0.012 0.000 0.625 403 G HN 0.556 nan 8.290 nan 0.000 0.527 404 Q N 1.135 120.951 119.800 0.026 0.000 2.382 404 Q HA 0.331 4.671 4.340 0.000 0.000 0.229 404 Q C -0.161 175.880 176.000 0.068 0.000 1.006 404 Q CA -0.205 55.619 55.803 0.036 0.000 0.916 404 Q CB 0.541 29.293 28.738 0.024 0.000 1.235 404 Q HN 0.439 nan 8.270 nan 0.000 0.512 405 D N 1.134 121.574 120.400 0.066 0.000 2.351 405 D HA 0.042 4.682 4.640 0.000 0.000 0.251 405 D C -0.428 175.954 176.300 0.138 0.000 1.137 405 D CA -0.015 54.041 54.000 0.094 0.000 0.879 405 D CB 0.383 41.218 40.800 0.058 0.000 1.181 405 D HN 0.309 nan 8.370 nan 0.000 0.448 406 F N 4.377 124.344 119.950 0.029 0.000 2.651 406 F HA 0.128 4.655 4.527 0.000 0.000 0.347 406 F C 0.240 176.065 175.800 0.043 0.000 1.284 406 F CA 0.007 58.034 58.000 0.045 0.000 1.175 406 F CB -0.281 38.751 39.000 0.053 0.000 1.542 406 F HN 0.083 nan 8.300 nan 0.000 0.661 407 R N 2.661 123.032 120.500 -0.216 0.000 2.836 407 R HA 0.178 4.519 4.340 0.000 0.000 0.269 407 R C 0.982 177.148 176.300 -0.223 0.000 1.010 407 R CA -0.815 55.148 56.100 -0.227 0.000 0.930 407 R CB 1.573 31.825 30.300 -0.081 0.000 1.218 407 R HN 0.480 nan 8.270 nan 0.000 0.473 408 E N 1.148 121.243 120.200 -0.176 0.000 2.051 408 E HA -0.234 4.117 4.350 0.000 0.000 0.192 408 E C 0.827 177.398 176.600 -0.048 0.000 0.991 408 E CA 2.151 58.484 56.400 -0.111 0.000 0.799 408 E CB 0.137 29.790 29.700 -0.078 0.000 0.748 408 E HN 0.631 nan 8.360 nan 0.000 0.449 409 D N -0.176 120.203 120.400 -0.036 0.000 2.218 409 D HA -0.181 4.459 4.640 0.000 0.000 0.204 409 D C 1.970 178.271 176.300 0.003 0.000 0.976 409 D CA 1.743 55.738 54.000 -0.009 0.000 0.853 409 D CB -0.721 40.075 40.800 -0.008 0.000 0.939 409 D HN 0.352 nan 8.370 nan 0.000 0.481 410 T N -0.627 113.923 114.554 -0.006 0.000 2.857 410 T HA -0.041 4.309 4.350 0.000 0.000 0.266 410 T C 2.188 176.906 174.700 0.029 0.000 1.048 410 T CA 0.269 62.374 62.100 0.008 0.000 1.139 410 T CB -0.258 68.612 68.868 0.004 0.000 0.874 410 T HN 0.030 nan 8.240 nan 0.000 0.455 411 I N 2.441 123.030 120.570 0.032 0.000 2.315 411 I HA 0.006 4.176 4.170 0.000 0.000 0.248 411 I C 3.147 179.363 176.117 0.166 0.000 1.117 411 I CA 1.223 62.590 61.300 0.113 0.000 1.404 411 I CB -1.714 36.355 38.000 0.114 0.000 1.071 411 I HN 0.362 nan 8.210 nan 0.000 0.419 412 A N 1.095 123.970 122.820 0.092 0.000 1.933 412 A HA -0.104 4.216 4.320 0.000 0.000 0.218 412 A C 2.566 180.201 177.584 0.084 0.000 1.175 412 A CA 1.891 53.975 52.037 0.078 0.000 0.628 412 A CB -0.643 18.380 19.000 0.038 0.000 0.814 412 A HN 0.417 nan 8.150 nan 0.000 0.444 413 A N -0.403 122.462 122.820 0.075 0.000 1.969 413 A HA 0.250 4.570 4.320 0.000 0.000 0.218 413 A C 2.343 179.989 177.584 0.103 0.000 1.169 413 A CA 1.745 53.823 52.037 0.068 0.000 0.635 413 A CB -0.717 18.310 19.000 0.046 0.000 0.810 413 A HN 1.037 nan 8.150 nan 0.000 0.445 414 A N -0.588 122.327 122.820 0.158 0.000 2.169 414 A HA 0.245 4.566 4.320 0.000 0.000 0.212 414 A C 1.952 179.785 177.584 0.416 0.000 1.153 414 A CA 0.604 52.785 52.037 0.239 0.000 0.756 414 A CB -0.479 18.602 19.000 0.134 0.000 0.813 414 A HN 0.450 nan 8.150 nan 0.000 0.471 415 L N -0.251 121.157 121.223 0.308 0.000 2.013 415 L HA -0.174 4.166 4.340 0.000 0.000 0.212 415 L C -0.486 176.401 176.870 0.027 0.000 1.073 415 L CA 1.708 56.617 54.840 0.114 0.000 0.753 415 L CB -1.478 40.603 42.059 0.037 0.000 0.890 415 L HN 0.230 nan 8.230 nan 0.000 0.432 416 P HA -0.187 nan 4.420 nan 0.000 0.218 416 P C 1.770 179.091 177.300 0.035 0.000 1.146 416 P CA 1.303 64.420 63.100 0.027 0.000 0.813 416 P CB 0.021 31.742 31.700 0.035 0.000 0.778 417 L N -1.904 119.379 121.223 0.100 0.000 2.275 417 L HA -0.127 4.213 4.340 0.000 0.000 0.215 417 L C 2.256 179.167 176.870 0.068 0.000 1.119 417 L CA 0.866 55.773 54.840 0.112 0.000 0.790 417 L CB -0.733 41.447 42.059 0.203 0.000 0.919 417 L HN -0.025 nan 8.230 nan 0.000 0.443 418 L N -0.680 120.542 121.223 -0.001 0.000 2.131 418 L HA -0.183 4.157 4.340 0.000 0.000 0.210 418 L C 2.726 179.591 176.870 -0.008 0.000 1.092 418 L CA 1.058 55.866 54.840 -0.055 0.000 0.759 418 L CB -0.544 41.362 42.059 -0.256 0.000 0.903 418 L HN 0.259 nan 8.230 nan 0.000 0.435 419 A N -0.888 121.915 122.820 -0.029 0.000 2.015 419 A HA -0.188 4.132 4.320 0.000 0.000 0.219 419 A C 2.166 179.735 177.584 -0.025 0.000 1.163 419 A CA 1.147 53.172 52.037 -0.020 0.000 0.646 419 A CB -0.251 18.735 19.000 -0.024 0.000 0.806 419 A HN 0.498 nan 8.150 nan 0.000 0.448 420 Q N -0.743 119.036 119.800 -0.034 0.000 2.331 420 Q HA -0.078 4.262 4.340 0.000 0.000 0.203 420 Q C 0.883 176.811 176.000 -0.120 0.000 0.944 420 Q CA 0.936 56.709 55.803 -0.051 0.000 0.892 420 Q CB 0.015 28.738 28.738 -0.026 0.000 0.983 420 Q HN 0.563 nan 8.270 nan 0.000 0.482 421 D N -0.261 120.022 120.400 -0.195 0.000 2.162 421 D HA 0.018 4.659 4.640 0.000 0.000 0.205 421 D C -0.177 175.672 176.300 -0.751 0.000 0.964 421 D CA 0.942 54.636 54.000 -0.510 0.000 0.847 421 D CB 0.362 40.774 40.800 -0.645 0.000 0.988 421 D HN 0.016 nan 8.370 nan 0.000 0.480 422 F N -0.457 119.442 119.950 -0.085 0.000 2.565 422 F HA 0.345 4.872 4.527 0.001 0.000 0.313 422 F C -0.023 175.721 175.800 -0.093 0.000 1.091 422 F CA -0.871 57.070 58.000 -0.099 0.000 0.915 422 F CB 2.172 41.071 39.000 -0.168 0.000 1.208 422 F HN -0.493 nan 8.300 nan 0.000 0.453 423 T N 2.883 117.501 114.554 0.107 0.000 3.154 423 T HA 0.378 4.728 4.350 0.000 0.000 0.381 423 T C -2.505 172.213 174.700 0.029 0.000 1.368 423 T CA -1.323 60.802 62.100 0.040 0.000 1.155 423 T CB 0.321 69.196 68.868 0.012 0.000 1.120 423 T HN 0.144 nan 8.240 nan 0.000 0.570 424 P HA 0.350 nan 4.420 nan 0.000 0.271 424 P C -0.436 176.847 177.300 -0.027 0.000 1.233 424 P CA -0.766 62.316 63.100 -0.029 0.000 0.789 424 P CB 0.595 32.252 31.700 -0.072 0.000 0.951 425 L N 0.398 121.600 121.223 -0.035 0.000 2.331 425 L HA 0.494 4.834 4.340 0.000 0.000 0.268 425 L C 0.097 176.952 176.870 -0.025 0.000 1.015 425 L CA -0.072 54.746 54.840 -0.035 0.000 0.807 425 L CB 1.512 43.539 42.059 -0.054 0.000 1.293 425 L HN 0.281 nan 8.230 nan 0.000 0.451 426 S N 0.346 116.033 115.700 -0.022 0.000 2.503 426 S HA 0.732 5.203 4.470 0.000 0.000 0.301 426 S C -1.255 173.335 174.600 -0.017 0.000 1.087 426 S CA -0.668 57.525 58.200 -0.013 0.000 1.042 426 S CB 1.526 64.720 63.200 -0.010 0.000 1.043 426 S HN 0.682 nan 8.310 nan 0.000 0.489 427 D N 0.976 121.369 120.400 -0.011 0.000 2.921 427 D HA 0.179 4.819 4.640 0.000 0.000 0.329 427 D C 1.103 177.397 176.300 -0.011 0.000 1.293 427 D CA -0.735 53.258 54.000 -0.012 0.000 0.964 427 D CB -0.340 40.453 40.800 -0.011 0.000 1.435 427 D HN 0.399 nan 8.370 nan 0.000 0.548 428 M N -0.366 119.228 119.600 -0.011 0.000 2.374 428 M HA 0.068 4.548 4.480 0.000 0.000 0.264 428 M C 1.106 177.394 176.300 -0.019 0.000 1.067 428 M CA 1.267 56.557 55.300 -0.015 0.000 1.103 428 M CB -0.899 31.694 32.600 -0.011 0.000 1.402 428 M HN 0.360 nan 8.290 nan 0.000 0.444 429 R N 1.250 121.744 120.500 -0.010 0.000 2.093 429 R HA 0.408 4.749 4.340 0.000 0.000 0.224 429 R C 0.629 176.929 176.300 -0.000 0.000 1.101 429 R CA 1.037 57.134 56.100 -0.006 0.000 0.979 429 R CB -0.010 30.294 30.300 0.007 0.000 0.877 429 R HN 0.544 nan 8.270 nan 0.000 0.441 430 A N 0.292 123.122 122.820 0.017 0.000 2.590 430 A HA 0.352 4.672 4.320 0.000 0.000 0.294 430 A C -0.676 176.937 177.584 0.048 0.000 1.046 430 A CA -0.768 51.299 52.037 0.051 0.000 0.684 430 A CB 1.015 20.156 19.000 0.236 0.000 1.279 430 A HN 0.157 nan 8.150 nan 0.000 0.415 431 S N 0.665 116.397 115.700 0.053 0.000 2.614 431 S HA 0.571 5.042 4.470 0.000 0.000 0.265 431 S C 1.336 175.975 174.600 0.065 0.000 1.303 431 S CA 0.159 58.385 58.200 0.043 0.000 1.000 431 S CB 1.365 64.581 63.200 0.027 0.000 0.935 431 S HN 2.153 nan 8.310 nan 0.000 0.551 432 A N 1.685 124.519 122.820 0.025 0.000 1.933 432 A HA 0.173 4.493 4.320 0.000 0.000 0.218 432 A C 2.372 179.957 177.584 0.002 0.000 1.175 432 A CA 1.643 53.682 52.037 0.003 0.000 0.628 432 A CB -1.645 17.349 19.000 -0.010 0.000 0.814 432 A HN 1.336 nan 8.150 nan 0.000 0.444 433 A N -1.471 121.363 122.820 0.023 0.000 1.902 433 A HA -0.131 4.189 4.320 0.000 0.000 0.217 433 A C 2.146 179.757 177.584 0.045 0.000 1.181 433 A CA 1.709 53.759 52.037 0.023 0.000 0.623 433 A CB -0.772 18.246 19.000 0.030 0.000 0.818 433 A HN 0.728 nan 8.150 nan 0.000 0.443 434 Y N 0.426 120.697 120.300 -0.049 0.000 2.242 434 Y HA -0.122 4.428 4.550 0.000 0.000 0.291 434 Y C 2.437 178.298 175.900 -0.064 0.000 1.137 434 Y CA 1.764 59.834 58.100 -0.050 0.000 1.181 434 Y CB -0.298 38.136 38.460 -0.044 0.000 0.989 434 Y HN 0.260 nan 8.280 nan 0.000 0.527 435 R N -1.007 119.430 120.500 -0.105 0.000 2.096 435 R HA -0.190 4.150 4.340 0.000 0.000 0.235 435 R C 2.202 178.344 176.300 -0.263 0.000 1.127 435 R CA 1.790 57.764 56.100 -0.210 0.000 0.968 435 R CB -0.370 29.861 30.300 -0.116 0.000 0.861 435 R HN 0.357 nan 8.270 nan 0.000 0.440 436 M N 0.877 120.361 119.600 -0.193 0.000 2.156 436 M HA -0.119 4.361 4.480 0.000 0.000 0.264 436 M C 1.793 177.968 176.300 -0.208 0.000 1.067 436 M CA 1.587 56.767 55.300 -0.199 0.000 1.131 436 M CB -0.389 32.140 32.600 -0.119 0.000 1.368 436 M HN 0.060 nan 8.290 nan 0.000 0.416 437 N N -0.223 118.370 118.700 -0.178 0.000 2.166 437 N HA -0.116 4.624 4.740 0.000 0.000 0.186 437 N C 1.478 176.860 175.510 -0.214 0.000 1.019 437 N CA 1.531 54.486 53.050 -0.159 0.000 0.856 437 N CB 0.055 38.485 38.487 -0.094 0.000 0.993 437 N HN 0.462 nan 8.380 nan 0.000 0.426 438 A N 0.622 123.240 122.820 -0.337 0.000 1.970 438 A HA 0.186 4.506 4.320 0.000 0.000 0.216 438 A C 2.323 179.791 177.584 -0.193 0.000 1.170 438 A CA 1.232 53.069 52.037 -0.332 0.000 0.645 438 A CB -0.540 18.123 19.000 -0.562 0.000 0.816 438 A HN 0.407 nan 8.150 nan 0.000 0.447 439 A N -0.381 122.293 122.820 -0.243 0.000 1.902 439 A HA -0.203 4.117 4.320 0.000 0.000 0.217 439 A C 2.098 179.586 177.584 -0.159 0.000 1.181 439 A CA 1.630 53.514 52.037 -0.254 0.000 0.623 439 A CB -0.512 18.022 19.000 -0.778 0.000 0.818 439 A HN 0.629 nan 8.150 nan 0.000 0.443 440 Q N -0.824 118.850 119.800 -0.210 0.000 2.172 440 Q HA -0.001 4.340 4.340 0.000 0.000 0.200 440 Q C 2.323 178.273 176.000 -0.083 0.000 0.964 440 Q CA 1.059 56.760 55.803 -0.170 0.000 0.855 440 Q CB -0.309 28.334 28.738 -0.158 0.000 0.918 440 Q HN 0.684 nan 8.270 nan 0.000 0.444 441 A N 0.541 123.309 122.820 -0.085 0.000 1.969 441 A HA -0.128 4.192 4.320 0.000 0.000 0.218 441 A C 1.965 179.511 177.584 -0.062 0.000 1.169 441 A CA 1.013 53.009 52.037 -0.069 0.000 0.635 441 A CB -0.338 18.606 19.000 -0.093 0.000 0.810 441 A HN 0.277 nan 8.150 nan 0.000 0.445 442 M N -0.677 118.905 119.600 -0.029 0.000 2.254 442 M HA -0.074 4.406 4.480 0.000 0.000 0.265 442 M C 2.442 178.804 176.300 0.104 0.000 1.066 442 M CA 1.109 56.393 55.300 -0.027 0.000 1.123 442 M CB -0.269 32.421 32.600 0.151 0.000 1.388 442 M HN 0.479 nan 8.290 nan 0.000 0.425 443 A N 0.536 123.443 122.820 0.145 0.000 1.902 443 A HA -0.106 4.215 4.320 0.000 0.000 0.217 443 A C 2.039 179.757 177.584 0.222 0.000 1.181 443 A CA 1.333 53.513 52.037 0.237 0.000 0.623 443 A CB -0.813 18.307 19.000 0.200 0.000 0.818 443 A HN 0.461 nan 8.150 nan 0.000 0.443 444 L N -1.401 119.886 121.223 0.106 0.000 2.217 444 L HA -0.054 4.286 4.340 0.000 0.000 0.211 444 L C 2.693 179.586 176.870 0.039 0.000 1.107 444 L CA 1.108 55.985 54.840 0.062 0.000 0.783 444 L CB -0.382 41.687 42.059 0.017 0.000 0.919 444 L HN 0.413 nan 8.230 nan 0.000 0.442 445 R N -0.657 119.840 120.500 -0.006 0.000 2.092 445 R HA -0.219 4.121 4.340 0.000 0.000 0.231 445 R C 2.382 178.721 176.300 0.066 0.000 1.119 445 R CA 1.448 57.488 56.100 -0.100 0.000 0.970 445 R CB -0.243 29.793 30.300 -0.441 0.000 0.864 445 R HN 0.259 nan 8.270 nan 0.000 0.440 446 Y N 0.244 120.613 120.300 0.115 0.000 2.200 446 Y HA -0.167 4.384 4.550 0.000 0.000 0.290 446 Y C 1.947 178.015 175.900 0.281 0.000 1.137 446 Y CA 1.447 59.732 58.100 0.307 0.000 1.163 446 Y CB -0.143 38.543 38.460 0.378 0.000 0.988 446 Y HN -0.174 nan 8.280 nan 0.000 0.518 447 V N 0.852 120.895 119.914 0.215 0.000 2.261 447 V HA -0.310 3.811 4.120 0.000 0.000 0.246 447 V C 2.376 178.444 176.094 -0.044 0.000 1.047 447 V CA 2.328 64.589 62.300 -0.065 0.000 1.015 447 V CB -0.567 31.077 31.823 -0.299 0.000 0.642 447 V HN 0.341 nan 8.190 nan 0.000 0.446 448 R N -0.307 120.182 120.500 -0.017 0.000 2.105 448 R HA -0.221 4.119 4.340 0.000 0.000 0.239 448 R C 2.341 178.644 176.300 0.006 0.000 1.135 448 R CA 1.794 57.886 56.100 -0.013 0.000 0.967 448 R CB -0.303 29.990 30.300 -0.011 0.000 0.861 448 R HN 0.639 nan 8.270 nan 0.000 0.442 449 E N 0.964 121.176 120.200 0.020 0.000 2.047 449 E HA -0.121 4.229 4.350 0.000 0.000 0.191 449 E C 1.820 178.419 176.600 -0.001 0.000 0.987 449 E CA 0.752 57.167 56.400 0.025 0.000 0.799 449 E CB 0.102 29.849 29.700 0.078 0.000 0.752 449 E HN 0.265 nan 8.360 nan 0.000 0.449 450 L N 0.824 122.034 121.223 -0.022 0.000 2.465 450 L HA -0.027 4.313 4.340 0.000 0.000 0.224 450 L C 1.775 178.690 176.870 0.075 0.000 1.145 450 L CA 0.809 55.649 54.840 -0.001 0.000 0.834 450 L CB -0.085 41.965 42.059 -0.015 0.000 0.944 450 L HN 0.160 nan 8.230 nan 0.000 0.451 451 S N -1.087 114.651 115.700 0.065 0.000 2.561 451 S HA 0.293 4.763 4.470 0.000 0.000 0.245 451 S C 1.138 175.752 174.600 0.024 0.000 1.001 451 S CA 0.101 58.331 58.200 0.052 0.000 1.002 451 S CB 0.398 63.617 63.200 0.031 0.000 0.805 451 S HN 0.427 nan 8.310 nan 0.000 0.458 452 G N 1.174 109.985 108.800 0.018 0.000 2.333 452 G HA2 -0.255 3.706 3.960 0.000 0.000 0.296 452 G HA3 -0.255 3.706 3.960 0.000 0.000 0.296 452 G C -0.368 174.537 174.900 0.009 0.000 1.059 452 G CA 0.392 45.499 45.100 0.011 0.000 1.050 452 G HN 0.770 nan 8.290 nan 0.000 0.508 453 E N -0.210 119.995 120.200 0.009 0.000 2.238 453 E HA 0.699 5.049 4.350 0.000 0.000 0.267 453 E C 0.470 177.075 176.600 0.009 0.000 0.887 453 E CA -0.556 55.847 56.400 0.006 0.000 0.769 453 E CB 1.393 31.094 29.700 0.002 0.000 1.187 453 E HN 0.859 nan 8.360 nan 0.000 0.416 454 A N 3.174 125.998 122.820 0.008 0.000 2.491 454 A HA 0.282 4.602 4.320 0.000 0.000 0.261 454 A C 0.243 177.833 177.584 0.009 0.000 1.101 454 A CA -0.080 51.962 52.037 0.009 0.000 0.772 454 A CB 0.329 19.334 19.000 0.008 0.000 1.043 454 A HN 0.473 nan 8.150 nan 0.000 0.501 455 V N 2.097 122.019 119.914 0.014 0.000 3.305 455 V HA 0.213 4.333 4.120 0.000 0.000 0.247 455 V C 1.231 177.335 176.094 0.018 0.000 1.426 455 V CA 0.685 62.990 62.300 0.009 0.000 1.162 455 V CB -0.575 31.248 31.823 0.000 0.000 0.961 455 V HN 0.998 nan 8.190 nan 0.000 0.449 456 A N 0.575 123.412 122.820 0.027 0.000 2.409 456 A HA 0.479 4.799 4.320 0.000 0.000 0.262 456 A C 1.068 178.656 177.584 0.006 0.000 1.113 456 A CA 0.095 52.148 52.037 0.027 0.000 0.790 456 A CB 0.942 19.958 19.000 0.026 0.000 1.046 456 A HN 0.126 nan 8.150 nan 0.000 0.496 457 V N 3.192 123.110 119.914 0.007 0.000 2.719 457 V HA -0.129 3.991 4.120 0.000 0.000 0.252 457 V C 1.825 177.863 176.094 -0.094 0.000 1.065 457 V CA 1.436 63.735 62.300 -0.001 0.000 1.086 457 V CB -0.750 31.131 31.823 0.097 0.000 0.700 457 V HN 0.822 nan 8.190 nan 0.000 0.467 458 L N -0.317 120.798 121.223 -0.178 0.000 2.591 458 L HA 0.134 4.474 4.340 0.000 0.000 0.228 458 L C 1.767 178.564 176.870 -0.121 0.000 1.133 458 L CA 0.717 55.414 54.840 -0.240 0.000 0.880 458 L CB -0.217 41.630 42.059 -0.355 0.000 1.033 458 L HN 0.353 nan 8.230 nan 0.000 0.450 459 E N -0.493 119.665 120.200 -0.070 0.000 2.501 459 E HA 0.123 4.473 4.350 0.000 0.000 0.201 459 E C -0.143 176.441 176.600 -0.026 0.000 1.016 459 E CA -0.199 56.177 56.400 -0.040 0.000 0.920 459 E CB 1.008 30.695 29.700 -0.022 0.000 1.023 459 E HN 0.113 nan 8.360 nan 0.000 0.474 460 V N 2.493 122.391 119.914 -0.027 0.000 2.461 460 V HA 0.083 4.203 4.120 0.000 0.000 0.275 460 V C 0.616 176.704 176.094 -0.009 0.000 1.047 460 V CA -0.211 62.082 62.300 -0.012 0.000 0.955 460 V CB 1.098 32.920 31.823 -0.003 0.000 0.988 460 V HN 0.313 nan 8.190 nan 0.000 0.471 461 M N 5.746 125.344 119.600 -0.004 0.000 2.248 461 M HA 0.130 4.610 4.480 0.000 0.000 0.343 461 M C -1.568 174.735 176.300 0.005 0.000 1.243 461 M CA -0.664 54.636 55.300 0.000 0.000 1.025 461 M CB 0.246 32.848 32.600 0.002 0.000 1.759 461 M HN 0.536 nan 8.290 nan 0.000 0.452 462 P HA 0.000 nan 4.420 nan 0.000 0.216 462 P CA 0.000 63.108 63.100 0.013 0.000 0.800 462 P CB 0.000 31.709 31.700 0.016 0.000 0.726