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 1jrp_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEIAFLLNGE TRRVRIEDPT QSLLELLRAE 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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 E N 5.531 125.744 120.200 0.021 0.000 2.171 2 E HA 0.757 5.111 4.350 0.006 0.000 0.271 2 E C -1.298 175.320 176.600 0.029 0.000 0.916 2 E CA -0.685 55.732 56.400 0.027 0.000 0.774 2 E CB 1.702 31.414 29.700 0.021 0.000 1.128 2 E HN 0.676 nan 8.360 nan 0.000 0.403 3 I N -0.016 120.589 120.570 0.060 0.000 3.206 3 I HA 0.917 5.090 4.170 0.006 0.000 0.313 3 I C -1.217 174.989 176.117 0.149 0.000 1.103 3 I CA -1.020 60.328 61.300 0.082 0.000 0.985 3 I CB 2.259 40.308 38.000 0.081 0.000 1.240 3 I HN 0.472 nan 8.210 nan 0.000 0.464 4 A N 2.478 125.420 122.820 0.203 0.000 2.449 4 A HA 0.918 5.241 4.320 0.006 0.000 0.302 4 A C -1.131 176.713 177.584 0.433 0.000 1.048 4 A CA -0.502 51.669 52.037 0.223 0.000 0.708 4 A CB 1.241 20.337 19.000 0.160 0.000 1.274 4 A HN 0.952 nan 8.150 nan 0.000 0.410 5 F N -0.414 119.587 119.950 0.085 0.000 2.713 5 F HA 0.719 5.249 4.527 0.005 0.000 0.311 5 F C -1.451 174.156 175.800 -0.321 0.000 1.141 5 F CA -1.259 56.716 58.000 -0.043 0.000 0.939 5 F CB 1.181 40.150 39.000 -0.052 0.000 1.325 5 F HN 0.473 nan 8.300 nan 0.000 0.453 6 L N 2.824 123.699 121.223 -0.581 0.000 2.276 6 L HA 0.617 4.961 4.340 0.006 0.000 0.286 6 L C -1.113 175.654 176.870 -0.171 0.000 1.061 6 L CA -0.607 53.857 54.840 -0.628 0.000 0.807 6 L CB 1.172 42.639 42.059 -0.987 0.000 1.177 6 L HN 0.693 nan 8.230 nan 0.000 0.429 7 L N 6.096 127.223 121.223 -0.161 0.000 2.294 7 L HA 0.478 4.822 4.340 0.006 0.000 0.283 7 L C -0.091 176.757 176.870 -0.036 0.000 1.015 7 L CA 0.010 54.839 54.840 -0.018 0.000 0.831 7 L CB 0.439 42.481 42.059 -0.029 0.000 1.217 7 L HN 0.735 nan 8.230 nan 0.000 0.420 8 N N 4.734 123.433 118.700 -0.002 0.000 2.699 8 N HA -0.238 4.505 4.740 0.006 0.000 0.256 8 N C 0.997 176.506 175.510 -0.001 0.000 0.993 8 N CA 1.195 54.253 53.050 0.014 0.000 0.759 8 N CB -0.953 37.543 38.487 0.015 0.000 0.906 8 N HN 1.191 nan 8.380 nan 0.000 0.541 9 G N -0.970 107.816 108.800 -0.024 0.000 2.175 9 G HA2 -0.317 3.646 3.960 0.006 0.000 0.244 9 G HA3 -0.317 3.646 3.960 0.006 0.000 0.244 9 G C -0.161 174.702 174.900 -0.061 0.000 0.982 9 G CA 0.660 45.745 45.100 -0.025 0.000 0.641 9 G HN 0.642 nan 8.290 nan 0.000 0.527 10 E N 0.584 120.724 120.200 -0.100 0.000 2.277 10 E HA 0.623 4.976 4.350 0.006 0.000 0.266 10 E C -0.006 176.489 176.600 -0.174 0.000 0.901 10 E CA -0.133 56.206 56.400 -0.102 0.000 0.782 10 E CB 1.279 30.929 29.700 -0.084 0.000 1.228 10 E HN 0.208 nan 8.360 nan 0.000 0.424 11 T N 1.421 115.890 114.554 -0.141 0.000 2.882 11 T HA 0.607 4.960 4.350 0.006 0.000 0.287 11 T C -0.183 174.382 174.700 -0.225 0.000 0.992 11 T CA -0.803 61.197 62.100 -0.166 0.000 1.076 11 T CB 1.319 70.177 68.868 -0.017 0.000 0.961 11 T HN 0.323 nan 8.240 nan 0.000 0.490 12 R N 0.829 121.105 120.500 -0.373 0.000 2.604 12 R HA 0.470 4.813 4.340 0.006 0.000 0.281 12 R C -1.237 174.805 176.300 -0.430 0.000 1.020 12 R CA -0.661 55.166 56.100 -0.454 0.000 0.899 12 R CB 1.398 31.270 30.300 -0.713 0.000 1.205 12 R HN 0.643 nan 8.270 nan 0.000 0.450 13 R N 2.951 123.315 120.500 -0.226 0.000 2.439 13 R HA 0.581 4.925 4.340 0.006 0.000 0.310 13 R C -1.057 175.212 176.300 -0.052 0.000 0.955 13 R CA -0.942 55.097 56.100 -0.102 0.000 0.853 13 R CB 2.078 32.349 30.300 -0.047 0.000 1.171 13 R HN 0.280 nan 8.270 nan 0.000 0.449 14 V N 2.924 122.853 119.914 0.024 0.000 2.680 14 V HA 0.427 4.550 4.120 0.006 0.000 0.309 14 V C 0.169 176.298 176.094 0.059 0.000 1.052 14 V CA -0.976 61.360 62.300 0.060 0.000 0.908 14 V CB 2.437 34.353 31.823 0.155 0.000 1.001 14 V HN 0.599 nan 8.190 nan 0.000 0.431 15 R N 3.222 123.749 120.500 0.044 0.000 2.205 15 R HA 0.494 4.838 4.340 0.006 0.000 0.342 15 R C -0.828 175.498 176.300 0.043 0.000 1.058 15 R CA -0.341 55.782 56.100 0.038 0.000 0.904 15 R CB 0.401 30.718 30.300 0.029 0.000 1.089 15 R HN 0.616 nan 8.270 nan 0.000 0.471 16 I N 4.095 124.691 120.570 0.044 0.000 2.379 16 I HA 0.011 4.184 4.170 0.006 0.000 0.290 16 I C 1.173 177.317 176.117 0.045 0.000 1.063 16 I CA 0.363 61.689 61.300 0.044 0.000 1.351 16 I CB 1.170 39.194 38.000 0.040 0.000 1.410 16 I HN 0.593 nan 8.210 nan 0.000 0.505 17 E N 3.076 123.303 120.200 0.045 0.000 2.372 17 E HA 0.028 4.381 4.350 0.006 0.000 0.201 17 E C -0.262 176.369 176.600 0.052 0.000 0.938 17 E CA 0.256 56.683 56.400 0.045 0.000 0.944 17 E CB 0.605 30.328 29.700 0.039 0.000 0.937 17 E HN 0.508 nan 8.360 nan 0.000 0.495 18 D N 0.957 121.389 120.400 0.054 0.000 2.462 18 D HA 0.131 4.774 4.640 0.006 0.000 0.245 18 D C -2.156 174.189 176.300 0.075 0.000 1.122 18 D CA -2.326 51.711 54.000 0.062 0.000 0.864 18 D CB 1.713 42.546 40.800 0.055 0.000 1.098 18 D HN -0.199 nan 8.370 nan 0.000 0.541 19 P HA 0.102 nan 4.420 nan 0.000 0.249 19 P C 0.922 178.334 177.300 0.187 0.000 1.229 19 P CA 0.202 63.392 63.100 0.151 0.000 0.788 19 P CB 0.630 32.468 31.700 0.229 0.000 1.072 20 T N -1.548 113.087 114.554 0.134 0.000 3.044 20 T HA 0.046 4.400 4.350 0.006 0.000 0.250 20 T C 0.819 175.568 174.700 0.082 0.000 1.081 20 T CA -0.041 62.137 62.100 0.130 0.000 1.040 20 T CB -0.215 68.715 68.868 0.103 0.000 0.962 20 T HN 0.115 nan 8.240 nan 0.000 0.506 21 Q N 2.078 121.913 119.800 0.058 0.000 2.428 21 Q HA 0.127 4.470 4.340 0.006 0.000 0.276 21 Q C -0.053 175.954 176.000 0.011 0.000 1.059 21 Q CA -0.108 55.715 55.803 0.034 0.000 0.923 21 Q CB 0.529 29.284 28.738 0.028 0.000 1.283 21 Q HN 0.447 nan 8.270 nan 0.000 0.447 22 S N 2.651 118.353 115.700 0.004 0.000 2.654 22 S HA 0.168 4.641 4.470 0.006 0.000 0.283 22 S C 0.704 175.283 174.600 -0.035 0.000 1.180 22 S CA -0.907 57.283 58.200 -0.018 0.000 1.021 22 S CB 1.245 64.438 63.200 -0.010 0.000 1.018 22 S HN 0.744 nan 8.310 nan 0.000 0.532 23 L N 1.579 122.764 121.223 -0.064 0.000 2.042 23 L HA 0.005 4.349 4.340 0.006 0.000 0.210 23 L C 2.098 178.940 176.870 -0.046 0.000 1.076 23 L CA 1.733 56.524 54.840 -0.081 0.000 0.749 23 L CB -1.396 40.593 42.059 -0.117 0.000 0.893 23 L HN 0.872 nan 8.230 nan 0.000 0.432 24 L N -0.025 121.176 121.223 -0.035 0.000 2.012 24 L HA -0.213 4.131 4.340 0.006 0.000 0.210 24 L C 2.504 179.370 176.870 -0.007 0.000 1.073 24 L CA 2.008 56.836 54.840 -0.021 0.000 0.748 24 L CB -0.887 41.164 42.059 -0.014 0.000 0.891 24 L HN 0.471 nan 8.230 nan 0.000 0.431 25 E N -0.272 119.927 120.200 -0.001 0.000 2.047 25 E HA -0.266 4.088 4.350 0.006 0.000 0.191 25 E C 2.303 178.910 176.600 0.011 0.000 0.987 25 E CA 1.519 57.925 56.400 0.009 0.000 0.799 25 E CB -0.954 28.756 29.700 0.016 0.000 0.752 25 E HN 0.559 nan 8.360 nan 0.000 0.449 26 L N 1.245 122.473 121.223 0.008 0.000 2.013 26 L HA -0.193 4.151 4.340 0.006 0.000 0.212 26 L C 2.494 179.379 176.870 0.025 0.000 1.073 26 L CA 1.357 56.210 54.840 0.022 0.000 0.753 26 L CB -0.349 41.729 42.059 0.032 0.000 0.890 26 L HN 0.063 nan 8.230 nan 0.000 0.432 27 L N -0.815 120.415 121.223 0.013 0.000 2.042 27 L HA -0.257 4.087 4.340 0.006 0.000 0.210 27 L C 2.851 179.729 176.870 0.014 0.000 1.076 27 L CA 1.706 56.555 54.840 0.015 0.000 0.749 27 L CB -0.506 41.552 42.059 -0.001 0.000 0.893 27 L HN 0.326 nan 8.230 nan 0.000 0.432 28 R N -0.441 120.066 120.500 0.012 0.000 2.062 28 R HA -0.041 4.303 4.340 0.006 0.000 0.229 28 R C 2.327 178.638 176.300 0.017 0.000 1.128 28 R CA 1.131 57.239 56.100 0.013 0.000 0.960 28 R CB -0.415 29.895 30.300 0.016 0.000 0.855 28 R HN 0.294 nan 8.270 nan 0.000 0.432 29 A N 1.262 124.094 122.820 0.020 0.000 2.125 29 A HA -0.132 4.192 4.320 0.006 0.000 0.219 29 A C 1.627 179.223 177.584 0.020 0.000 1.156 29 A CA 1.167 53.217 52.037 0.020 0.000 0.671 29 A CB -0.140 18.873 19.000 0.022 0.000 0.794 29 A HN 0.150 nan 8.150 nan 0.000 0.459 30 E N -1.308 118.905 120.200 0.021 0.000 2.481 30 E HA 0.111 4.465 4.350 0.006 0.000 0.195 30 E C 1.323 177.931 176.600 0.014 0.000 1.047 30 E CA 0.732 57.143 56.400 0.020 0.000 0.867 30 E CB -0.113 29.603 29.700 0.026 0.000 0.858 30 E HN 0.787 nan 8.360 nan 0.000 0.513 31 G N 1.232 110.040 108.800 0.014 0.000 2.141 31 G HA2 -0.266 3.697 3.960 0.006 0.000 0.242 31 G HA3 -0.266 3.697 3.960 0.006 0.000 0.242 31 G C 0.409 175.313 174.900 0.007 0.000 0.982 31 G CA 0.132 45.238 45.100 0.010 0.000 0.662 31 G HN 0.273 nan 8.290 nan 0.000 0.527 32 L N 1.790 123.018 121.223 0.007 0.000 2.583 32 L HA 0.246 4.590 4.340 0.006 0.000 0.239 32 L C 1.955 178.822 176.870 -0.004 0.000 1.347 32 L CA 0.367 55.209 54.840 0.003 0.000 1.246 32 L CB 0.255 42.318 42.059 0.007 0.000 1.496 32 L HN 0.211 nan 8.230 nan 0.000 0.413 33 T N 0.040 114.592 114.554 -0.003 0.000 3.228 33 T HA -0.048 4.306 4.350 0.006 0.000 0.261 33 T C 1.670 176.356 174.700 -0.022 0.000 1.171 33 T CA 1.119 63.216 62.100 -0.004 0.000 1.056 33 T CB -0.053 68.820 68.868 0.007 0.000 0.938 33 T HN 0.715 nan 8.240 nan 0.000 0.539 34 G N 0.089 108.870 108.800 -0.032 0.000 2.623 34 G HA2 0.030 3.993 3.960 0.006 0.000 0.214 34 G HA3 0.030 3.993 3.960 0.006 0.000 0.214 34 G C 0.655 175.502 174.900 -0.088 0.000 1.138 34 G CA 0.055 45.123 45.100 -0.053 0.000 0.794 34 G HN 0.456 nan 8.290 nan 0.000 0.535 35 T N 2.830 117.341 114.554 -0.072 0.000 2.729 35 T HA 0.344 4.697 4.350 0.006 0.000 0.296 35 T C 0.121 174.753 174.700 -0.114 0.000 0.928 35 T CA -0.318 61.729 62.100 -0.089 0.000 1.045 35 T CB 1.268 70.103 68.868 -0.055 0.000 0.902 35 T HN 0.060 nan 8.240 nan 0.000 0.500 36 K N 2.743 123.022 120.400 -0.202 0.000 2.090 36 K HA 0.327 4.651 4.320 0.006 0.000 0.250 36 K C 0.262 176.816 176.600 -0.077 0.000 1.004 36 K CA -0.612 55.526 56.287 -0.249 0.000 0.919 36 K CB 1.321 33.358 32.500 -0.772 0.000 1.045 36 K HN 0.676 nan 8.250 nan 0.000 0.471 37 E N -0.082 120.150 120.200 0.054 0.000 2.165 37 E HA 0.354 4.707 4.350 0.006 0.000 0.266 37 E C -0.153 176.565 176.600 0.197 0.000 0.889 37 E CA -0.619 55.839 56.400 0.096 0.000 0.756 37 E CB 1.080 30.833 29.700 0.088 0.000 1.131 37 E HN 0.738 nan 8.360 nan 0.000 0.411 38 G N 2.407 111.304 108.800 0.162 0.000 2.958 38 G HA2 0.040 4.004 3.960 0.006 0.000 0.225 38 G HA3 0.040 4.004 3.960 0.006 0.000 0.225 38 G C 0.728 175.693 174.900 0.109 0.000 1.036 38 G CA 0.635 45.852 45.100 0.195 0.000 0.880 38 G HN 0.729 nan 8.290 nan 0.000 0.557 39 C N -3.301 116.045 119.300 0.077 0.000 4.673 39 C HA 0.415 4.879 4.460 0.006 0.000 0.528 39 C C 1.060 176.077 174.990 0.046 0.000 1.406 39 C CA 0.265 59.317 59.018 0.056 0.000 2.438 39 C CB -0.566 27.202 27.740 0.048 0.000 3.494 39 C HN 0.361 nan 8.230 nan 0.000 0.537 40 N N 1.414 120.139 118.700 0.042 0.000 2.741 40 N HA -0.230 4.513 4.740 0.006 0.000 0.251 40 N C 0.420 175.946 175.510 0.027 0.000 1.112 40 N CA 1.194 54.263 53.050 0.032 0.000 0.750 40 N CB -0.543 37.967 38.487 0.038 0.000 1.119 40 N HN 0.856 nan 8.380 nan 0.000 0.561 41 E N -1.551 118.664 120.200 0.024 0.000 2.676 41 E HA 0.159 4.512 4.350 0.006 0.000 0.225 41 E C 1.183 177.790 176.600 0.012 0.000 0.944 41 E CA 0.633 57.047 56.400 0.022 0.000 1.156 41 E CB 0.562 30.279 29.700 0.030 0.000 1.117 41 E HN 0.492 nan 8.360 nan 0.000 0.523 42 G N 1.752 110.557 108.800 0.007 0.000 2.258 42 G HA2 -0.306 3.658 3.960 0.006 0.000 0.233 42 G HA3 -0.306 3.658 3.960 0.006 0.000 0.233 42 G C 0.695 175.596 174.900 0.001 0.000 1.006 42 G CA 0.549 45.648 45.100 -0.001 0.000 0.620 42 G HN 0.309 nan 8.290 nan 0.000 0.511 43 D N -0.174 120.232 120.400 0.010 0.000 2.317 43 D HA 0.096 4.739 4.640 0.006 0.000 0.211 43 D C 2.504 178.815 176.300 0.018 0.000 0.966 43 D CA 1.595 55.603 54.000 0.014 0.000 0.876 43 D CB -0.158 40.654 40.800 0.021 0.000 0.927 43 D HN 0.816 nan 8.370 nan 0.000 0.519 44 C N -2.279 117.035 119.300 0.022 0.000 2.611 44 C HA 0.598 5.062 4.460 0.006 0.000 0.282 44 C C 2.166 177.154 174.990 -0.005 0.000 1.321 44 C CA 0.346 59.384 59.018 0.033 0.000 1.747 44 C CB -0.242 27.538 27.740 0.067 0.000 2.124 44 C HN 0.371 nan 8.230 nan 0.000 0.531 45 G N 0.700 109.480 108.800 -0.034 0.000 2.199 45 G HA2 -0.137 3.827 3.960 0.006 0.000 0.254 45 G HA3 -0.137 3.827 3.960 0.006 0.000 0.254 45 G C 1.181 176.027 174.900 -0.090 0.000 0.982 45 G CA 0.624 45.670 45.100 -0.089 0.000 0.632 45 G HN 1.473 nan 8.290 nan 0.000 0.529 46 A N -0.067 122.729 122.820 -0.040 0.000 2.172 46 A HA 0.228 4.551 4.320 0.006 0.000 0.216 46 A C 2.212 179.743 177.584 -0.087 0.000 1.154 46 A CA 2.300 54.306 52.037 -0.051 0.000 0.701 46 A CB -0.845 18.164 19.000 0.015 0.000 0.789 46 A HN 1.790 nan 8.150 nan 0.000 0.465 47 C N -2.457 116.805 119.300 -0.064 0.000 2.760 47 C HA 0.408 4.872 4.460 0.006 0.000 0.293 47 C C 0.658 175.610 174.990 -0.064 0.000 1.383 47 C CA -0.653 58.328 59.018 -0.062 0.000 1.771 47 C CB -1.866 25.851 27.740 -0.038 0.000 2.353 47 C HN 0.257 nan 8.230 nan 0.000 0.578 48 T N 2.899 117.407 114.554 -0.076 0.000 2.888 48 T HA 0.432 4.785 4.350 0.006 0.000 0.301 48 T C 0.366 175.027 174.700 -0.065 0.000 1.001 48 T CA 0.616 62.671 62.100 -0.075 0.000 1.147 48 T CB 0.819 69.630 68.868 -0.096 0.000 0.931 48 T HN 0.884 nan 8.240 nan 0.000 0.541 49 V N 1.468 121.347 119.914 -0.059 0.000 3.141 49 V HA 0.732 4.856 4.120 0.006 0.000 0.312 49 V C -0.612 175.453 176.094 -0.048 0.000 1.157 49 V CA -1.439 60.831 62.300 -0.051 0.000 1.041 49 V CB 2.314 34.105 31.823 -0.052 0.000 1.071 49 V HN 0.850 nan 8.190 nan 0.000 0.441 50 M N 3.564 123.142 119.600 -0.037 0.000 2.149 50 M HA 0.669 5.152 4.480 0.006 0.000 0.342 50 M C -0.805 175.476 176.300 -0.031 0.000 1.068 50 M CA -0.728 54.554 55.300 -0.031 0.000 0.991 50 M CB 1.034 33.622 32.600 -0.019 0.000 1.596 50 M HN 0.891 nan 8.290 nan 0.000 0.439 51 I N 1.680 122.228 120.570 -0.037 0.000 2.863 51 I HA 0.758 4.932 4.170 0.006 0.000 0.311 51 I C -1.072 175.033 176.117 -0.020 0.000 1.026 51 I CA -0.955 60.323 61.300 -0.036 0.000 1.077 51 I CB 2.064 40.028 38.000 -0.059 0.000 1.262 51 I HN 0.801 nan 8.210 nan 0.000 0.461 52 R N 2.100 122.597 120.500 -0.004 0.000 2.626 52 R HA 0.470 4.813 4.340 0.006 0.000 0.274 52 R C -2.089 174.235 176.300 0.040 0.000 1.031 52 R CA -0.237 55.871 56.100 0.013 0.000 0.898 52 R CB 2.138 32.451 30.300 0.021 0.000 1.222 52 R HN 1.040 nan 8.270 nan 0.000 0.455 53 D N 2.398 122.819 120.400 0.034 0.000 3.236 53 D HA 0.236 4.879 4.640 0.006 0.000 0.325 53 D C 0.209 176.529 176.300 0.033 0.000 1.352 53 D CA -0.105 53.927 54.000 0.053 0.000 0.979 53 D CB 0.043 40.865 40.800 0.037 0.000 1.410 53 D HN 0.364 nan 8.370 nan 0.000 0.588 54 A N -0.423 122.411 122.820 0.023 0.000 2.119 54 A HA 0.364 4.688 4.320 0.006 0.000 0.217 54 A C 1.968 179.552 177.584 0.001 0.000 1.153 54 A CA 1.747 53.791 52.037 0.012 0.000 0.692 54 A CB -1.134 17.870 19.000 0.007 0.000 0.799 54 A HN 0.693 nan 8.150 nan 0.000 0.458 55 A N -1.379 121.437 122.820 -0.007 0.000 2.168 55 A HA 0.440 4.764 4.320 0.006 0.000 0.215 55 A C 1.458 179.034 177.584 -0.012 0.000 1.152 55 A CA 1.598 53.626 52.037 -0.014 0.000 0.716 55 A CB -0.701 18.285 19.000 -0.024 0.000 0.794 55 A HN 1.897 nan 8.150 nan 0.000 0.465 56 G N -1.456 107.340 108.800 -0.007 0.000 2.265 56 G HA2 0.315 4.278 3.960 0.006 0.000 0.246 56 G HA3 0.315 4.278 3.960 0.006 0.000 0.246 56 G C -0.199 174.697 174.900 -0.007 0.000 1.299 56 G CA 0.063 45.159 45.100 -0.007 0.000 1.117 56 G HN 1.548 nan 8.290 nan 0.000 0.485 57 S N -0.332 115.362 115.700 -0.010 0.000 2.513 57 S HA 0.896 5.370 4.470 0.006 0.000 0.299 57 S C -0.247 174.343 174.600 -0.017 0.000 1.087 57 S CA 0.064 58.258 58.200 -0.011 0.000 1.012 57 S CB 2.127 65.324 63.200 -0.006 0.000 1.044 57 S HN 1.406 nan 8.310 nan 0.000 0.485 58 R N 0.818 121.304 120.500 -0.022 0.000 2.774 58 R HA 0.826 5.170 4.340 0.006 0.000 0.272 58 R C -1.209 175.073 176.300 -0.030 0.000 1.000 58 R CA -1.244 54.841 56.100 -0.026 0.000 0.906 58 R CB 1.458 31.738 30.300 -0.033 0.000 1.227 58 R HN 0.742 nan 8.270 nan 0.000 0.468 59 A N 1.284 124.086 122.820 -0.030 0.000 2.305 59 A HA 0.669 4.993 4.320 0.006 0.000 0.322 59 A C 0.031 177.588 177.584 -0.044 0.000 1.187 59 A CA -0.560 51.455 52.037 -0.038 0.000 0.825 59 A CB 1.075 20.052 19.000 -0.038 0.000 1.164 59 A HN 0.753 nan 8.150 nan 0.000 0.498 60 V N 0.206 120.089 119.914 -0.051 0.000 3.159 60 V HA 0.551 4.675 4.120 0.006 0.000 0.308 60 V C -0.766 175.294 176.094 -0.056 0.000 1.190 60 V CA -1.410 60.858 62.300 -0.052 0.000 1.037 60 V CB 2.016 33.804 31.823 -0.058 0.000 1.060 60 V HN 0.807 nan 8.190 nan 0.000 0.437 61 N N 1.576 120.245 118.700 -0.051 0.000 2.430 61 N HA 0.385 5.129 4.740 0.006 0.000 0.265 61 N C 0.874 176.353 175.510 -0.053 0.000 1.100 61 N CA 0.252 53.272 53.050 -0.050 0.000 0.961 61 N CB 2.000 40.464 38.487 -0.038 0.000 1.075 61 N HN 1.033 nan 8.380 nan 0.000 0.478 62 A N 1.493 124.280 122.820 -0.055 0.000 2.168 62 A HA -0.103 4.221 4.320 0.006 0.000 0.215 62 A C 2.201 179.757 177.584 -0.047 0.000 1.152 62 A CA 0.452 52.454 52.037 -0.059 0.000 0.716 62 A CB -0.555 18.409 19.000 -0.060 0.000 0.794 62 A HN 0.917 nan 8.150 nan 0.000 0.465 63 C N -1.853 117.427 119.300 -0.034 0.000 2.464 63 C HA 0.210 4.674 4.460 0.006 0.000 0.278 63 C C 2.092 177.068 174.990 -0.023 0.000 1.375 63 C CA 0.448 59.454 59.018 -0.020 0.000 1.761 63 C CB -1.511 26.226 27.740 -0.007 0.000 1.944 63 C HN 0.459 nan 8.230 nan 0.000 0.509 64 L N -0.039 121.164 121.223 -0.032 0.000 2.492 64 L HA 0.235 4.578 4.340 0.006 0.000 0.223 64 L C 1.195 178.036 176.870 -0.048 0.000 1.132 64 L CA 0.354 55.171 54.840 -0.038 0.000 0.850 64 L CB -0.330 41.706 42.059 -0.039 0.000 0.966 64 L HN 0.441 nan 8.230 nan 0.000 0.454 65 M N 0.965 120.529 119.600 -0.060 0.000 2.205 65 M HA 0.413 4.896 4.480 0.006 0.000 0.344 65 M C -0.578 175.663 176.300 -0.099 0.000 1.085 65 M CA -0.221 55.027 55.300 -0.086 0.000 1.001 65 M CB 1.545 34.080 32.600 -0.108 0.000 1.626 65 M HN -0.071 nan 8.290 nan 0.000 0.442 66 M N 3.577 123.110 119.600 -0.110 0.000 2.368 66 M HA 0.279 4.762 4.480 0.006 0.000 0.311 66 M C 0.822 176.976 176.300 -0.243 0.000 1.168 66 M CA -0.504 54.724 55.300 -0.121 0.000 1.044 66 M CB 1.114 33.699 32.600 -0.025 0.000 1.506 66 M HN 0.793 nan 8.290 nan 0.000 0.475 67 L N 1.331 122.427 121.223 -0.210 0.000 1.994 67 L HA -0.127 4.217 4.340 0.006 0.000 0.208 67 L C -0.586 176.096 176.870 -0.313 0.000 1.071 67 L CA 1.921 56.615 54.840 -0.243 0.000 0.745 67 L CB -1.432 40.542 42.059 -0.142 0.000 0.892 67 L HN 0.554 nan 8.230 nan 0.000 0.431 68 P HA -0.226 nan 4.420 nan 0.000 0.218 68 P C 1.317 178.369 177.300 -0.413 0.000 1.146 68 P CA 1.310 64.160 63.100 -0.417 0.000 0.820 68 P CB 0.001 31.319 31.700 -0.637 0.000 0.778 69 Q N -0.776 118.700 119.800 -0.540 0.000 2.291 69 Q HA -0.098 4.245 4.340 0.006 0.000 0.206 69 Q C 1.647 177.530 176.000 -0.195 0.000 0.976 69 Q CA 0.853 56.452 55.803 -0.341 0.000 0.875 69 Q CB -0.477 28.044 28.738 -0.361 0.000 0.927 69 Q HN 0.407 nan 8.270 nan 0.000 0.450 70 I N -3.405 117.024 120.570 -0.235 0.000 3.861 70 I HA 0.361 4.535 4.170 0.006 0.000 0.329 70 I C 0.301 176.363 176.117 -0.092 0.000 1.321 70 I CA -0.690 60.481 61.300 -0.215 0.000 1.126 70 I CB 0.086 37.839 38.000 -0.411 0.000 1.018 70 I HN -0.192 nan 8.210 nan 0.000 0.407 71 A N 1.817 124.636 122.820 -0.002 0.000 2.548 71 A HA 0.420 4.744 4.320 0.006 0.000 0.247 71 A C 1.585 179.264 177.584 0.158 0.000 1.067 71 A CA 0.705 52.785 52.037 0.072 0.000 0.757 71 A CB -0.683 18.290 19.000 -0.045 0.000 0.996 71 A HN 1.134 nan 8.150 nan 0.000 0.504 72 G N 1.939 110.890 108.800 0.252 0.000 2.179 72 G HA2 -0.224 3.740 3.960 0.006 0.000 0.260 72 G HA3 -0.224 3.740 3.960 0.006 0.000 0.260 72 G C 0.363 175.491 174.900 0.381 0.000 0.977 72 G CA 0.765 46.032 45.100 0.278 0.000 0.641 72 G HN 0.806 nan 8.290 nan 0.000 0.533 73 K N 0.091 120.672 120.400 0.300 0.000 2.148 73 K HA 0.749 5.073 4.320 0.006 0.000 0.239 73 K C 0.052 176.752 176.600 0.167 0.000 1.018 73 K CA 0.007 56.416 56.287 0.204 0.000 0.923 73 K CB 1.615 34.148 32.500 0.055 0.000 1.117 73 K HN 0.598 nan 8.250 nan 0.000 0.477 74 A N 1.724 124.590 122.820 0.076 0.000 2.291 74 A HA 0.374 4.697 4.320 0.006 0.000 0.311 74 A C -1.181 176.396 177.584 -0.010 0.000 1.224 74 A CA -0.623 51.395 52.037 -0.030 0.000 0.821 74 A CB 0.394 19.387 19.000 -0.012 0.000 1.172 74 A HN 0.427 nan 8.150 nan 0.000 0.494 75 L N 2.537 123.763 121.223 0.006 0.000 2.264 75 L HA 0.686 5.030 4.340 0.006 0.000 0.289 75 L C -0.017 176.864 176.870 0.018 0.000 1.044 75 L CA -0.229 54.617 54.840 0.010 0.000 0.807 75 L CB 0.999 43.090 42.059 0.053 0.000 1.192 75 L HN 0.693 nan 8.230 nan 0.000 0.425 76 R N 2.313 122.818 120.500 0.008 0.000 2.360 76 R HA 0.633 4.976 4.340 0.006 0.000 0.318 76 R C -0.371 175.935 176.300 0.011 0.000 0.950 76 R CA -0.191 55.922 56.100 0.022 0.000 0.837 76 R CB 1.200 31.520 30.300 0.033 0.000 1.165 76 R HN 0.841 nan 8.270 nan 0.000 0.458 77 T N 0.291 114.854 114.554 0.015 0.000 2.910 77 T HA 0.235 4.589 4.350 0.006 0.000 0.279 77 T C 1.227 175.930 174.700 0.005 0.000 0.989 77 T CA -0.778 61.322 62.100 0.000 0.000 0.968 77 T CB 0.806 69.673 68.868 -0.002 0.000 1.135 77 T HN 0.425 nan 8.240 nan 0.000 0.562 78 I N 1.516 122.080 120.570 -0.010 0.000 2.208 78 I HA -0.176 3.997 4.170 0.006 0.000 0.245 78 I C 2.439 178.561 176.117 0.009 0.000 1.097 78 I CA 1.769 63.066 61.300 -0.005 0.000 1.363 78 I CB -0.646 37.342 38.000 -0.021 0.000 1.051 78 I HN 0.832 nan 8.210 nan 0.000 0.413 79 E N -0.024 120.177 120.200 0.002 0.000 2.455 79 E HA -0.118 4.236 4.350 0.006 0.000 0.202 79 E C 1.563 178.173 176.600 0.017 0.000 1.045 79 E CA 1.070 57.472 56.400 0.005 0.000 0.872 79 E CB -0.812 28.886 29.700 -0.003 0.000 0.792 79 E HN 0.612 nan 8.360 nan 0.000 0.542 80 G N 0.811 109.633 108.800 0.037 0.000 3.805 80 G HA2 0.242 4.205 3.960 0.006 0.000 0.290 80 G HA3 0.242 4.205 3.960 0.006 0.000 0.290 80 G C 0.991 175.975 174.900 0.140 0.000 1.077 80 G CA -0.405 44.733 45.100 0.064 0.000 0.852 80 G HN 0.056 nan 8.290 nan 0.000 0.531 81 I N 0.909 121.563 120.570 0.140 0.000 3.035 81 I HA 0.190 4.364 4.170 0.006 0.000 0.271 81 I C 1.720 178.085 176.117 0.413 0.000 1.190 81 I CA 0.295 61.741 61.300 0.245 0.000 1.472 81 I CB -0.226 37.840 38.000 0.109 0.000 1.116 81 I HN 0.181 nan 8.210 nan 0.000 0.443 82 A N 1.045 123.978 122.820 0.187 0.000 2.302 82 A HA 0.670 4.993 4.320 0.006 0.000 0.285 82 A C 0.549 177.918 177.584 -0.358 0.000 1.105 82 A CA -0.154 51.907 52.037 0.040 0.000 0.816 82 A CB 0.415 19.393 19.000 -0.038 0.000 1.067 82 A HN 0.253 nan 8.150 nan 0.000 0.489 83 A N 2.148 124.331 122.820 -1.062 0.000 2.386 83 A HA 0.508 4.832 4.320 0.006 0.000 0.246 83 A C -1.327 175.856 177.584 -0.668 0.000 1.089 83 A CA -0.726 50.337 52.037 -1.622 0.000 0.790 83 A CB -0.476 17.287 19.000 -2.063 0.000 1.042 83 A HN 0.598 nan 8.150 nan 0.000 0.497 84 P HA -0.106 nan 4.420 nan 0.000 0.219 84 P C 0.327 177.508 177.300 -0.199 0.000 1.150 84 P CA 1.624 64.579 63.100 -0.242 0.000 0.814 84 P CB -0.254 31.353 31.700 -0.155 0.000 0.787 85 D N -1.911 118.356 120.400 -0.222 0.000 2.338 85 D HA 0.172 4.815 4.640 0.006 0.000 0.239 85 D C 1.398 177.603 176.300 -0.160 0.000 1.095 85 D CA 0.556 54.462 54.000 -0.157 0.000 0.888 85 D CB -0.835 39.888 40.800 -0.129 0.000 0.899 85 D HN 0.228 nan 8.370 nan 0.000 0.525 86 G N 0.281 108.963 108.800 -0.197 0.000 2.268 86 G HA2 -0.376 3.587 3.960 0.006 0.000 0.240 86 G HA3 -0.376 3.587 3.960 0.006 0.000 0.240 86 G C 0.515 175.320 174.900 -0.159 0.000 1.010 86 G CA -0.205 44.804 45.100 -0.152 0.000 0.618 86 G HN 0.453 nan 8.290 nan 0.000 0.516 87 R N 0.849 121.229 120.500 -0.201 0.000 2.494 87 R HA 0.297 4.640 4.340 0.006 0.000 0.291 87 R C 1.063 177.284 176.300 -0.132 0.000 0.953 87 R CA 0.175 56.177 56.100 -0.164 0.000 1.098 87 R CB -0.006 30.166 30.300 -0.213 0.000 0.911 87 R HN 0.405 nan 8.270 nan 0.000 0.407 88 L N 3.573 124.780 121.223 -0.025 0.000 2.439 88 L HA 0.071 4.414 4.340 0.006 0.000 0.269 88 L C 1.029 178.000 176.870 0.169 0.000 1.179 88 L CA -0.226 54.647 54.840 0.055 0.000 0.828 88 L CB 0.409 42.498 42.059 0.049 0.000 1.106 88 L HN 0.573 nan 8.230 nan 0.000 0.467 89 H N 4.524 123.706 119.070 0.187 0.000 2.732 89 H HA 0.066 4.626 4.556 0.006 0.000 0.351 89 H C -1.879 173.482 175.328 0.055 0.000 1.090 89 H CA -1.707 54.486 56.048 0.242 0.000 1.431 89 H CB 1.589 31.475 29.762 0.207 0.000 1.447 89 H HN 0.315 nan 8.280 nan 0.000 0.582 90 P HA -0.224 nan 4.420 nan 0.000 0.218 90 P C 1.694 179.059 177.300 0.108 0.000 1.152 90 P CA 1.088 64.195 63.100 0.012 0.000 0.857 90 P CB 0.292 31.886 31.700 -0.176 0.000 0.787 91 V N -1.003 119.074 119.914 0.273 0.000 2.427 91 V HA -0.262 3.862 4.120 0.006 0.000 0.248 91 V C 2.487 178.604 176.094 0.039 0.000 1.051 91 V CA 1.782 64.114 62.300 0.054 0.000 1.048 91 V CB -0.987 30.770 31.823 -0.112 0.000 0.666 91 V HN 0.173 nan 8.190 nan 0.000 0.456 92 Q N -0.794 119.052 119.800 0.077 0.000 2.002 92 Q HA -0.309 4.034 4.340 0.006 0.000 0.204 92 Q C 2.374 178.397 176.000 0.038 0.000 0.988 92 Q CA 2.139 57.973 55.803 0.052 0.000 0.843 92 Q CB -0.284 28.502 28.738 0.079 0.000 0.908 92 Q HN 0.492 nan 8.270 nan 0.000 0.420 93 Q N 0.494 120.324 119.800 0.051 0.000 2.096 93 Q HA -0.183 4.161 4.340 0.006 0.000 0.204 93 Q C 1.847 177.865 176.000 0.030 0.000 0.982 93 Q CA 2.008 57.828 55.803 0.029 0.000 0.850 93 Q CB -0.545 28.215 28.738 0.036 0.000 0.901 93 Q HN 0.401 nan 8.270 nan 0.000 0.422 94 A N 0.069 122.919 122.820 0.050 0.000 1.865 94 A HA -0.216 4.108 4.320 0.006 0.000 0.217 94 A C 2.056 179.682 177.584 0.071 0.000 1.191 94 A CA 2.061 54.150 52.037 0.087 0.000 0.623 94 A CB -0.626 18.398 19.000 0.040 0.000 0.826 94 A HN 0.450 nan 8.150 nan 0.000 0.444 95 M N -0.679 118.929 119.600 0.014 0.000 2.106 95 M HA -0.163 4.321 4.480 0.006 0.000 0.259 95 M C 2.220 178.496 176.300 -0.040 0.000 1.068 95 M CA 1.535 56.828 55.300 -0.012 0.000 1.100 95 M CB -1.257 31.330 32.600 -0.021 0.000 1.351 95 M HN 0.429 nan 8.290 nan 0.000 0.404 96 I N 0.471 121.013 120.570 -0.047 0.000 2.179 96 I HA -0.310 3.863 4.170 0.006 0.000 0.242 96 I C 1.982 177.970 176.117 -0.215 0.000 1.088 96 I CA 1.374 62.613 61.300 -0.102 0.000 1.357 96 I CB -0.584 37.375 38.000 -0.068 0.000 1.051 96 I HN 0.236 nan 8.210 nan 0.000 0.409 97 D N -0.364 119.941 120.400 -0.158 0.000 2.178 97 D HA -0.166 4.478 4.640 0.006 0.000 0.201 97 D C 1.583 177.589 176.300 -0.489 0.000 0.980 97 D CA 1.374 55.204 54.000 -0.283 0.000 0.842 97 D CB -0.254 40.435 40.800 -0.186 0.000 0.948 97 D HN 0.490 nan 8.370 nan 0.000 0.472 98 H N -0.189 118.725 119.070 -0.259 0.000 2.487 98 H HA 0.067 4.627 4.556 0.005 0.000 0.290 98 H C -0.198 175.056 175.328 -0.125 0.000 1.081 98 H CA -0.192 55.756 56.048 -0.167 0.000 1.116 98 H CB 0.141 29.864 29.762 -0.065 0.000 1.560 98 H HN 0.236 nan 8.280 nan 0.000 0.548 99 H N -0.156 118.937 119.070 0.038 0.000 2.672 99 H HA -0.117 4.442 4.556 0.005 0.000 0.325 99 H C 1.210 176.532 175.328 -0.011 0.000 1.158 99 H CA 0.792 56.843 56.048 0.005 0.000 1.134 99 H CB -1.798 27.962 29.762 -0.004 0.000 1.553 99 H HN 0.623 nan 8.280 nan 0.000 0.419 100 G N 0.260 109.070 108.800 0.015 0.000 3.605 100 G HA2 0.347 4.310 3.960 0.006 0.000 0.277 100 G HA3 0.347 4.310 3.960 0.006 0.000 0.277 100 G C 0.210 175.059 174.900 -0.085 0.000 1.093 100 G CA 0.534 45.602 45.100 -0.054 0.000 0.821 100 G HN 0.589 nan 8.290 nan 0.000 0.532 101 S N -1.650 114.034 115.700 -0.026 0.000 2.533 101 S HA 0.571 5.045 4.470 0.006 0.000 0.271 101 S C -0.307 174.298 174.600 0.007 0.000 1.143 101 S CA -0.701 57.486 58.200 -0.023 0.000 0.891 101 S CB 2.402 65.599 63.200 -0.006 0.000 1.105 101 S HN 0.101 nan 8.310 nan 0.000 0.468 102 Q N 0.457 120.258 119.800 0.002 0.000 2.380 102 Q HA 0.135 4.479 4.340 0.006 0.000 0.181 102 Q C 2.197 178.211 176.000 0.023 0.000 0.657 102 Q CA 0.695 56.503 55.803 0.008 0.000 0.819 102 Q CB -0.309 28.422 28.738 -0.012 0.000 1.184 102 Q HN 0.994 nan 8.270 nan 0.000 0.535 103 C N -0.234 119.083 119.300 0.028 0.000 2.446 103 C HA 0.375 4.839 4.460 0.006 0.000 0.279 103 C C 1.794 176.839 174.990 0.093 0.000 1.366 103 C CA 0.602 59.651 59.018 0.051 0.000 1.763 103 C CB -0.906 26.862 27.740 0.046 0.000 1.929 103 C HN 0.843 nan 8.230 nan 0.000 0.509 104 G N -0.321 108.537 108.800 0.096 0.000 2.299 104 G HA2 -0.356 3.607 3.960 0.006 0.000 0.237 104 G HA3 -0.356 3.607 3.960 0.006 0.000 0.237 104 G C 0.542 175.543 174.900 0.168 0.000 1.027 104 G CA 0.552 45.718 45.100 0.111 0.000 0.619 104 G HN 0.550 nan 8.290 nan 0.000 0.513 105 F N 1.914 121.886 119.950 0.036 0.000 2.259 105 F HA 0.079 4.607 4.527 0.002 0.000 0.298 105 F C 2.736 178.578 175.800 0.070 0.000 1.088 105 F CA 2.128 60.155 58.000 0.045 0.000 1.358 105 F CB -0.115 38.907 39.000 0.036 0.000 1.040 105 F HN 0.622 nan 8.300 nan 0.000 0.505 106 C N -1.230 118.208 119.300 0.229 0.000 2.578 106 C HA 0.219 4.682 4.460 0.006 0.000 0.285 106 C C 2.162 177.299 174.990 0.244 0.000 1.297 106 C CA 0.419 59.570 59.018 0.221 0.000 1.690 106 C CB -1.913 26.033 27.740 0.343 0.000 1.773 106 C HN 0.345 nan 8.230 nan 0.000 0.594 107 T N 2.728 117.358 114.554 0.126 0.000 2.809 107 T HA 0.026 4.380 4.350 0.006 0.000 0.260 107 T C -0.422 174.332 174.700 0.090 0.000 1.039 107 T CA 1.958 64.133 62.100 0.126 0.000 1.141 107 T CB -0.913 67.993 68.868 0.064 0.000 0.869 107 T HN 0.409 nan 8.240 nan 0.000 0.437 108 P HA -0.027 nan 4.420 nan 0.000 0.216 108 P C 1.651 178.942 177.300 -0.014 0.000 1.150 108 P CA 0.999 64.087 63.100 -0.020 0.000 0.837 108 P CB -0.413 31.242 31.700 -0.075 0.000 0.786 109 G N -1.511 107.274 108.800 -0.024 0.000 2.402 109 G HA2 -0.235 3.729 3.960 0.006 0.000 0.216 109 G HA3 -0.235 3.729 3.960 0.006 0.000 0.216 109 G C 1.308 176.172 174.900 -0.060 0.000 1.162 109 G CA 0.279 45.339 45.100 -0.066 0.000 0.777 109 G HN 0.165 nan 8.290 nan 0.000 0.539 110 F N 0.775 120.718 119.950 -0.012 0.000 2.146 110 F HA 0.016 4.546 4.527 0.005 0.000 0.298 110 F C 2.653 178.436 175.800 -0.030 0.000 1.096 110 F CA 0.602 58.601 58.000 -0.002 0.000 1.275 110 F CB 0.023 39.032 39.000 0.016 0.000 1.008 110 F HN 0.002 nan 8.300 nan 0.000 0.480 111 I N -0.550 120.100 120.570 0.133 0.000 2.163 111 I HA -0.264 3.910 4.170 0.006 0.000 0.243 111 I C 2.411 178.507 176.117 -0.035 0.000 1.085 111 I CA 1.234 62.548 61.300 0.024 0.000 1.347 111 I CB -1.327 36.675 38.000 0.003 0.000 1.044 111 I HN -0.019 nan 8.210 nan 0.000 0.408 112 V N 0.297 120.193 119.914 -0.031 0.000 2.261 112 V HA -0.268 3.856 4.120 0.006 0.000 0.246 112 V C 2.662 178.728 176.094 -0.047 0.000 1.047 112 V CA 2.036 64.306 62.300 -0.050 0.000 1.015 112 V CB -0.712 31.083 31.823 -0.047 0.000 0.642 112 V HN 0.356 nan 8.190 nan 0.000 0.446 113 S N -0.726 114.946 115.700 -0.046 0.000 2.374 113 S HA -0.235 4.239 4.470 0.006 0.000 0.227 113 S C 1.948 176.560 174.600 0.020 0.000 1.037 113 S CA 2.000 60.182 58.200 -0.029 0.000 1.024 113 S CB -0.340 62.818 63.200 -0.070 0.000 0.861 113 S HN 0.461 nan 8.310 nan 0.000 0.456 114 M N 0.421 120.040 119.600 0.031 0.000 2.175 114 M HA -0.075 4.408 4.480 0.006 0.000 0.264 114 M C 2.408 178.713 176.300 0.008 0.000 1.063 114 M CA 1.358 56.690 55.300 0.053 0.000 1.119 114 M CB -0.449 32.169 32.600 0.031 0.000 1.377 114 M HN 0.396 nan 8.290 nan 0.000 0.415 115 A N 0.184 122.938 122.820 -0.109 0.000 1.929 115 A HA 0.058 4.382 4.320 0.006 0.000 0.216 115 A C 2.311 179.887 177.584 -0.014 0.000 1.176 115 A CA 1.605 53.509 52.037 -0.221 0.000 0.628 115 A CB -0.730 18.033 19.000 -0.395 0.000 0.816 115 A HN 0.474 nan 8.150 nan 0.000 0.444 116 A N -0.238 122.578 122.820 -0.007 0.000 2.015 116 A HA 0.262 4.585 4.320 0.006 0.000 0.219 116 A C 2.379 179.994 177.584 0.052 0.000 1.163 116 A CA 1.683 53.730 52.037 0.016 0.000 0.646 116 A CB -0.722 18.277 19.000 -0.002 0.000 0.806 116 A HN 0.930 nan 8.150 nan 0.000 0.448 117 A N -1.511 121.360 122.820 0.085 0.000 1.968 117 A HA -0.152 4.171 4.320 0.006 0.000 0.217 117 A C 2.082 179.749 177.584 0.137 0.000 1.169 117 A CA 1.469 53.570 52.037 0.106 0.000 0.638 117 A CB -0.847 18.255 19.000 0.170 0.000 0.812 117 A HN 0.716 nan 8.150 nan 0.000 0.446 118 H N -0.403 118.710 119.070 0.070 0.000 2.389 118 H HA -0.153 4.407 4.556 0.006 0.000 0.299 118 H C 1.782 177.139 175.328 0.048 0.000 1.081 118 H CA 1.875 57.975 56.048 0.088 0.000 1.345 118 H CB -0.107 29.740 29.762 0.142 0.000 1.393 118 H HN 0.510 nan 8.280 nan 0.000 0.520 119 D N 0.243 120.734 120.400 0.152 0.000 2.172 119 D HA -0.149 4.495 4.640 0.006 0.000 0.196 119 D C 1.511 177.798 176.300 -0.021 0.000 0.999 119 D CA 1.220 55.253 54.000 0.056 0.000 0.856 119 D CB 0.031 40.853 40.800 0.037 0.000 0.934 119 D HN 0.259 nan 8.370 nan 0.000 0.453 120 R N -0.360 120.126 120.500 -0.025 0.000 2.586 120 R HA 0.072 4.415 4.340 0.006 0.000 0.336 120 R C -0.199 176.061 176.300 -0.068 0.000 1.060 120 R CA 0.057 56.130 56.100 -0.045 0.000 1.079 120 R CB 0.543 30.824 30.300 -0.031 0.000 1.317 120 R HN 0.019 nan 8.270 nan 0.000 0.568 121 D N 1.609 121.947 120.400 -0.103 0.000 2.811 121 D HA -0.191 4.452 4.640 0.006 0.000 0.231 121 D C -0.614 175.633 176.300 -0.088 0.000 1.157 121 D CA 0.860 54.788 54.000 -0.120 0.000 0.716 121 D CB -0.131 40.597 40.800 -0.119 0.000 1.077 121 D HN 0.127 nan 8.370 nan 0.000 0.428 122 R N 0.141 120.599 120.500 -0.070 0.000 2.441 122 R HA 0.287 4.630 4.340 0.006 0.000 0.284 122 R C 1.369 177.548 176.300 -0.203 0.000 1.070 122 R CA -0.076 55.959 56.100 -0.107 0.000 1.047 122 R CB 0.803 31.057 30.300 -0.078 0.000 1.016 122 R HN 0.189 nan 8.270 nan 0.000 0.477 123 K N 0.724 120.920 120.400 -0.339 0.000 2.520 123 K HA 0.048 4.372 4.320 0.006 0.000 0.206 123 K C -0.494 175.578 176.600 -0.879 0.000 1.122 123 K CA -0.048 55.818 56.287 -0.702 0.000 1.045 123 K CB 0.834 33.114 32.500 -0.368 0.000 0.932 123 K HN 0.520 nan 8.250 nan 0.000 0.571 124 D N 0.888 120.982 120.400 -0.510 0.000 2.517 124 D HA -0.004 4.640 4.640 0.006 0.000 0.220 124 D C 0.393 176.544 176.300 -0.249 0.000 1.158 124 D CA -0.282 53.527 54.000 -0.318 0.000 0.992 124 D CB -0.095 40.608 40.800 -0.163 0.000 1.058 124 D HN 0.153 nan 8.370 nan 0.000 0.516 125 Y N 0.744 121.047 120.300 0.005 0.000 2.200 125 Y HA -0.162 4.392 4.550 0.006 0.000 0.290 125 Y C 1.911 177.814 175.900 0.005 0.000 1.137 125 Y CA 0.599 58.709 58.100 0.016 0.000 1.163 125 Y CB 0.058 38.534 38.460 0.028 0.000 0.988 125 Y HN 0.197 nan 8.280 nan 0.000 0.518 126 D N 0.261 120.748 120.400 0.144 0.000 2.133 126 D HA -0.184 4.460 4.640 0.006 0.000 0.195 126 D C 1.475 177.795 176.300 0.034 0.000 0.997 126 D CA 1.608 55.645 54.000 0.061 0.000 0.840 126 D CB -0.315 40.500 40.800 0.024 0.000 0.947 126 D HN 0.435 nan 8.370 nan 0.000 0.452 127 D N -0.249 120.163 120.400 0.020 0.000 2.183 127 D HA -0.059 4.584 4.640 0.006 0.000 0.205 127 D C 2.177 178.487 176.300 0.017 0.000 0.962 127 D CA 0.026 54.031 54.000 0.009 0.000 0.849 127 D CB 0.093 40.889 40.800 -0.006 0.000 0.978 127 D HN 0.082 nan 8.370 nan 0.000 0.488 128 L N 0.674 121.917 121.223 0.034 0.000 2.131 128 L HA -0.072 4.272 4.340 0.006 0.000 0.210 128 L C 2.186 179.079 176.870 0.039 0.000 1.092 128 L CA 1.255 56.121 54.840 0.045 0.000 0.759 128 L CB -0.819 41.297 42.059 0.096 0.000 0.903 128 L HN 0.067 nan 8.230 nan 0.000 0.435 129 L N -1.784 119.476 121.223 0.062 0.000 2.607 129 L HA 0.178 4.521 4.340 0.006 0.000 0.228 129 L C 2.343 179.185 176.870 -0.047 0.000 1.123 129 L CA 0.279 55.128 54.840 0.015 0.000 0.890 129 L CB -0.512 41.639 42.059 0.153 0.000 1.103 129 L HN 0.077 nan 8.230 nan 0.000 0.468 130 A N 0.940 123.741 122.820 -0.033 0.000 2.042 130 A HA -0.170 4.154 4.320 0.006 0.000 0.222 130 A C 2.110 179.664 177.584 -0.050 0.000 1.167 130 A CA 1.869 53.878 52.037 -0.046 0.000 0.649 130 A CB -0.795 18.199 19.000 -0.011 0.000 0.809 130 A HN 0.451 nan 8.150 nan 0.000 0.457 131 G N -1.203 107.558 108.800 -0.065 0.000 3.233 131 G HA2 0.246 4.209 3.960 0.006 0.000 0.227 131 G HA3 0.246 4.209 3.960 0.006 0.000 0.227 131 G C -0.023 174.802 174.900 -0.125 0.000 1.175 131 G CA -0.254 44.805 45.100 -0.067 0.000 0.781 131 G HN 0.511 nan 8.290 nan 0.000 0.542 132 N N 0.518 119.086 118.700 -0.219 0.000 2.511 132 N HA 0.445 5.188 4.740 0.006 0.000 0.249 132 N C -0.466 175.034 175.510 -0.016 0.000 0.971 132 N CA -0.384 52.428 53.050 -0.397 0.000 0.938 132 N CB 1.862 39.598 38.487 -1.252 0.000 1.131 132 N HN 0.004 nan 8.380 nan 0.000 0.505 133 L N 1.357 122.665 121.223 0.142 0.000 2.395 133 L HA 0.485 4.828 4.340 0.006 0.000 0.269 133 L C 0.007 177.170 176.870 0.487 0.000 1.133 133 L CA -0.628 54.424 54.840 0.353 0.000 0.812 133 L CB 0.856 43.050 42.059 0.224 0.000 1.125 133 L HN 0.541 nan 8.230 nan 0.000 0.452 134 C N 3.084 122.680 119.300 0.493 0.000 2.547 134 C HA 0.514 4.978 4.460 0.006 0.000 0.313 134 C C 0.880 175.807 174.990 -0.105 0.000 1.191 134 C CA -0.710 58.392 59.018 0.141 0.000 1.474 134 C CB 1.788 29.553 27.740 0.042 0.000 2.081 134 C HN 0.986 nan 8.230 nan 0.000 0.476 135 R N 2.430 122.906 120.500 -0.039 0.000 2.290 135 R HA 0.273 4.616 4.340 0.006 0.000 0.197 135 R C 1.351 177.590 176.300 -0.103 0.000 0.913 135 R CA 1.572 57.638 56.100 -0.058 0.000 1.040 135 R CB -0.723 29.575 30.300 -0.002 0.000 0.992 135 R HN 0.896 nan 8.270 nan 0.000 0.500 136 C N -1.622 117.607 119.300 -0.117 0.000 2.524 136 C HA 0.192 4.655 4.460 0.006 0.000 0.284 136 C C 2.164 177.072 174.990 -0.136 0.000 1.346 136 C CA 0.751 59.708 59.018 -0.101 0.000 1.739 136 C CB -0.094 27.610 27.740 -0.061 0.000 2.119 136 C HN 0.629 nan 8.230 nan 0.000 0.501 137 T N -3.009 111.419 114.554 -0.209 0.000 2.990 137 T HA 0.411 4.764 4.350 0.006 0.000 0.250 137 T C 1.549 176.133 174.700 -0.193 0.000 1.041 137 T CA 1.266 63.259 62.100 -0.177 0.000 1.010 137 T CB 0.172 68.923 68.868 -0.195 0.000 1.003 137 T HN 0.956 nan 8.240 nan 0.000 0.499 138 G N 0.446 109.054 108.800 -0.320 0.000 2.175 138 G HA2 -0.313 3.650 3.960 0.006 0.000 0.244 138 G HA3 -0.313 3.650 3.960 0.006 0.000 0.244 138 G C 0.576 175.459 174.900 -0.027 0.000 0.982 138 G CA 0.282 45.282 45.100 -0.166 0.000 0.641 138 G HN 0.587 nan 8.290 nan 0.000 0.527 139 Y N -2.158 118.118 120.300 -0.039 0.000 2.884 139 Y HA -0.406 4.148 4.550 0.006 0.000 0.483 139 Y C 2.891 178.758 175.900 -0.055 0.000 1.209 139 Y CA 2.597 60.666 58.100 -0.052 0.000 2.681 139 Y CB -1.880 36.591 38.460 0.018 0.000 0.894 139 Y HN 1.234 nan 8.280 nan 0.000 0.529 140 A N 0.426 123.316 122.820 0.117 0.000 1.940 140 A HA -0.252 4.071 4.320 0.006 0.000 0.221 140 A C -0.186 177.408 177.584 0.016 0.000 1.190 140 A CA 2.567 54.640 52.037 0.060 0.000 0.647 140 A CB -1.759 17.271 19.000 0.049 0.000 0.821 140 A HN 0.534 nan 8.150 nan 0.000 0.457 141 P HA -0.082 nan 4.420 nan 0.000 0.219 141 P C 1.511 178.777 177.300 -0.057 0.000 1.150 141 P CA 0.958 64.061 63.100 0.006 0.000 0.814 141 P CB -0.200 31.514 31.700 0.023 0.000 0.787 142 I N -0.609 119.905 120.570 -0.094 0.000 2.233 142 I HA -0.175 3.998 4.170 0.006 0.000 0.243 142 I C 2.670 178.688 176.117 -0.165 0.000 1.093 142 I CA 0.951 62.157 61.300 -0.158 0.000 1.380 142 I CB -0.759 37.087 38.000 -0.257 0.000 1.067 142 I HN -0.118 nan 8.210 nan 0.000 0.413 143 L N 1.067 122.222 121.223 -0.114 0.000 2.043 143 L HA -0.265 4.078 4.340 0.006 0.000 0.212 143 L C 2.916 179.660 176.870 -0.210 0.000 1.075 143 L CA 1.674 56.416 54.840 -0.163 0.000 0.752 143 L CB -0.309 41.723 42.059 -0.044 0.000 0.891 143 L HN 0.240 nan 8.230 nan 0.000 0.432 144 R N -0.534 119.856 120.500 -0.184 0.000 2.091 144 R HA -0.177 4.167 4.340 0.006 0.000 0.238 144 R C 2.290 178.290 176.300 -0.500 0.000 1.136 144 R CA 1.417 57.332 56.100 -0.309 0.000 0.959 144 R CB -0.491 29.645 30.300 -0.274 0.000 0.856 144 R HN 0.468 nan 8.270 nan 0.000 0.437 145 A N 1.174 123.757 122.820 -0.395 0.000 1.933 145 A HA -0.085 4.238 4.320 0.006 0.000 0.218 145 A C 2.358 179.785 177.584 -0.261 0.000 1.175 145 A CA 1.582 53.422 52.037 -0.329 0.000 0.628 145 A CB -0.542 18.369 19.000 -0.148 0.000 0.814 145 A HN 0.403 nan 8.150 nan 0.000 0.444 146 A N -0.309 122.314 122.820 -0.328 0.000 1.933 146 A HA -0.167 4.157 4.320 0.006 0.000 0.218 146 A C 1.944 179.370 177.584 -0.264 0.000 1.175 146 A CA 1.663 53.441 52.037 -0.431 0.000 0.628 146 A CB -0.451 17.896 19.000 -1.089 0.000 0.814 146 A HN 0.628 nan 8.150 nan 0.000 0.444 147 E N -0.571 119.488 120.200 -0.235 0.000 2.107 147 E HA -0.021 4.332 4.350 0.006 0.000 0.191 147 E C 2.110 178.696 176.600 -0.022 0.000 0.982 147 E CA 0.779 57.150 56.400 -0.048 0.000 0.809 147 E CB -0.181 29.495 29.700 -0.040 0.000 0.756 147 E HN 0.601 nan 8.360 nan 0.000 0.459 148 A N 0.624 123.385 122.820 -0.098 0.000 2.167 148 A HA 0.140 4.463 4.320 0.006 0.000 0.214 148 A C 2.045 179.652 177.584 0.037 0.000 1.151 148 A CA 1.057 53.079 52.037 -0.025 0.000 0.735 148 A CB -0.021 18.955 19.000 -0.041 0.000 0.802 148 A HN 0.241 nan 8.150 nan 0.000 0.467 149 A N -0.935 121.911 122.820 0.043 0.000 2.220 149 A HA 0.547 4.870 4.320 0.006 0.000 0.211 149 A C 2.090 179.812 177.584 0.231 0.000 1.176 149 A CA 0.980 53.078 52.037 0.103 0.000 0.834 149 A CB -0.373 18.661 19.000 0.056 0.000 0.868 149 A HN 0.759 nan 8.150 nan 0.000 0.488 150 A N -0.111 122.835 122.820 0.209 0.000 2.014 150 A HA 0.273 4.597 4.320 0.006 0.000 0.218 150 A C 1.840 179.508 177.584 0.140 0.000 1.163 150 A CA 1.112 53.283 52.037 0.222 0.000 0.652 150 A CB -0.784 18.330 19.000 0.191 0.000 0.808 150 A HN 0.730 nan 8.150 nan 0.000 0.449 151 G N 0.212 109.081 108.800 0.116 0.000 3.397 151 G HA2 0.388 4.352 3.960 0.006 0.000 0.248 151 G HA3 0.388 4.352 3.960 0.006 0.000 0.248 151 G C -0.181 174.774 174.900 0.091 0.000 1.284 151 G CA -0.107 45.041 45.100 0.080 0.000 1.570 151 G HN 0.328 nan 8.290 nan 0.000 0.587 152 E N 0.750 121.033 120.200 0.138 0.000 2.304 152 E HA 0.210 4.564 4.350 0.006 0.000 0.277 152 E C -2.773 173.914 176.600 0.144 0.000 0.898 152 E CA -1.569 54.909 56.400 0.131 0.000 0.764 152 E CB 2.842 32.625 29.700 0.137 0.000 1.216 152 E HN 0.022 nan 8.360 nan 0.000 0.419 153 P HA 0.085 nan 4.420 nan 0.000 0.264 153 P C -2.442 174.891 177.300 0.056 0.000 1.183 153 P CA -0.863 62.254 63.100 0.028 0.000 0.763 153 P CB -0.452 31.254 31.700 0.009 0.000 0.807 154 P HA 0.033 nan 4.420 nan 0.000 0.268 154 P C -0.223 176.965 177.300 -0.187 0.000 1.208 154 P CA 0.176 63.287 63.100 0.017 0.000 0.777 154 P CB 0.233 31.891 31.700 -0.071 0.000 0.875 155 A N 2.066 124.640 122.820 -0.411 0.000 2.451 155 A HA 0.123 4.446 4.320 0.006 0.000 0.266 155 A C 1.118 178.291 177.584 -0.686 0.000 1.119 155 A CA -0.132 51.341 52.037 -0.940 0.000 0.786 155 A CB -0.456 17.498 19.000 -1.744 0.000 1.061 155 A HN 0.688 nan 8.150 nan 0.000 0.503 156 D N 1.990 122.160 120.400 -0.383 0.000 2.123 156 D HA -0.291 4.353 4.640 0.006 0.000 0.196 156 D C 1.331 177.576 176.300 -0.091 0.000 0.992 156 D CA 1.824 55.745 54.000 -0.132 0.000 0.833 156 D CB -0.554 40.266 40.800 0.034 0.000 0.954 156 D HN 0.834 nan 8.370 nan 0.000 0.455 157 W N 0.966 122.275 121.300 0.015 0.000 2.374 157 W HA 0.078 4.742 4.660 0.007 0.000 0.288 157 W C 1.548 178.087 176.519 0.033 0.000 1.218 157 W CA 0.242 57.599 57.345 0.020 0.000 1.245 157 W CB -0.648 28.821 29.460 0.015 0.000 1.126 157 W HN -0.028 nan 8.180 nan 0.000 0.545 158 L N 0.674 121.646 121.223 -0.418 0.000 2.179 158 L HA -0.088 4.255 4.340 0.006 0.000 0.208 158 L C 2.848 179.672 176.870 -0.077 0.000 1.096 158 L CA 1.275 56.018 54.840 -0.162 0.000 0.779 158 L CB -0.768 41.158 42.059 -0.221 0.000 0.922 158 L HN 0.103 nan 8.230 nan 0.000 0.443 159 Q N 0.010 119.746 119.800 -0.107 0.000 2.119 159 Q HA -0.154 4.190 4.340 0.006 0.000 0.201 159 Q C 2.364 178.367 176.000 0.005 0.000 0.972 159 Q CA 1.426 57.203 55.803 -0.044 0.000 0.847 159 Q CB -0.264 28.440 28.738 -0.055 0.000 0.903 159 Q HN 0.525 nan 8.270 nan 0.000 0.433 160 A N 1.272 124.108 122.820 0.027 0.000 2.204 160 A HA -0.240 4.083 4.320 0.006 0.000 0.220 160 A C 1.164 178.789 177.584 0.067 0.000 1.165 160 A CA 1.699 53.770 52.037 0.057 0.000 0.671 160 A CB -0.379 18.671 19.000 0.083 0.000 0.792 160 A HN 0.255 nan 8.150 nan 0.000 0.473 161 D N -0.328 120.108 120.400 0.059 0.000 2.317 161 D HA 0.111 4.755 4.640 0.006 0.000 0.211 161 D C 2.116 178.477 176.300 0.102 0.000 0.966 161 D CA 0.956 54.998 54.000 0.071 0.000 0.876 161 D CB -0.268 40.558 40.800 0.043 0.000 0.927 161 D HN 0.448 nan 8.370 nan 0.000 0.519 162 A N 1.201 124.066 122.820 0.075 0.000 1.948 162 A HA -0.166 4.158 4.320 0.006 0.000 0.220 162 A C 2.126 179.767 177.584 0.096 0.000 1.177 162 A CA 1.776 53.857 52.037 0.074 0.000 0.636 162 A CB -0.684 18.341 19.000 0.042 0.000 0.815 162 A HN 0.222 nan 8.150 nan 0.000 0.449 163 A N -1.804 121.075 122.820 0.098 0.000 2.253 163 A HA 0.289 4.612 4.320 0.006 0.000 0.203 163 A C 0.462 178.135 177.584 0.149 0.000 1.272 163 A CA 0.129 52.224 52.037 0.096 0.000 0.847 163 A CB -0.885 18.164 19.000 0.082 0.000 0.772 163 A HN 0.512 nan 8.150 nan 0.000 0.494 164 F N -1.141 118.819 119.950 0.017 0.000 2.397 164 F HA 0.428 4.959 4.527 0.007 0.000 0.331 164 F C 1.340 177.150 175.800 0.016 0.000 1.090 164 F CA 0.386 58.398 58.000 0.019 0.000 1.065 164 F CB 1.112 40.129 39.000 0.028 0.000 1.184 164 F HN 0.074 nan 8.300 nan 0.000 0.499 165 T N 3.902 117.700 114.554 -1.260 0.000 4.093 165 T HA -0.195 4.158 4.350 0.006 0.000 0.334 165 T C -0.496 173.988 174.700 -0.360 0.000 0.773 165 T CA 1.459 63.015 62.100 -0.906 0.000 1.900 165 T CB -1.492 66.853 68.868 -0.871 0.000 1.911 165 T HN 0.484 nan 8.240 nan 0.000 0.844 180 A N -0.041 122.829 122.820 0.083 0.000 1.207 180 A HA 0.385 4.709 4.320 0.006 0.000 0.215 180 A C -1.643 175.971 177.584 0.051 0.000 0.827 180 A CA -0.720 51.364 52.037 0.079 0.000 0.534 180 A CB -0.934 18.151 19.000 0.143 0.000 0.644 180 A HN 0.221 nan 8.150 nan 0.000 0.325 181 F N 2.969 122.746 119.950 -0.288 0.000 2.412 181 F HA 0.716 5.247 4.527 0.006 0.000 0.348 181 F C -0.263 175.331 175.800 -0.343 0.000 1.102 181 F CA -0.926 56.781 58.000 -0.487 0.000 1.196 181 F CB 1.123 39.388 39.000 -1.226 0.000 1.144 181 F HN 0.390 nan 8.300 nan 0.000 0.541 182 L N 8.479 129.124 121.223 -0.963 0.000 2.495 182 L HA 0.356 4.699 4.340 0.006 0.000 0.248 182 L C -2.189 174.147 176.870 -0.891 0.000 1.229 182 L CA -1.597 52.793 54.840 -0.750 0.000 0.942 182 L CB 0.676 42.518 42.059 -0.362 0.000 1.242 182 L HN 0.438 nan 8.230 nan 0.000 0.484 183 P HA 0.048 nan 4.420 nan 0.000 0.264 183 P C -0.133 176.999 177.300 -0.279 0.000 1.193 183 P CA 0.101 62.797 63.100 -0.674 0.000 0.763 183 P CB 1.118 32.520 31.700 -0.497 0.000 0.810 184 E N 0.832 120.941 120.200 -0.150 0.000 2.452 184 E HA 0.050 4.403 4.350 0.006 0.000 0.197 184 E C 0.600 177.183 176.600 -0.027 0.000 1.022 184 E CA 0.608 56.966 56.400 -0.070 0.000 0.890 184 E CB 0.391 30.059 29.700 -0.054 0.000 0.918 184 E HN 0.596 nan 8.360 nan 0.000 0.496 185 T N -2.777 111.772 114.554 -0.009 0.000 2.903 185 T HA 0.300 4.653 4.350 0.006 0.000 0.299 185 T C 0.837 175.567 174.700 0.051 0.000 1.093 185 T CA -0.685 61.431 62.100 0.026 0.000 1.002 185 T CB 1.880 70.776 68.868 0.045 0.000 1.127 185 T HN -0.271 nan 8.240 nan 0.000 0.488 186 S N 1.019 116.762 115.700 0.071 0.000 2.419 186 S HA -0.126 4.348 4.470 0.006 0.000 0.235 186 S C 1.377 176.084 174.600 0.179 0.000 1.019 186 S CA 1.525 59.801 58.200 0.126 0.000 0.982 186 S CB -0.502 62.796 63.200 0.163 0.000 0.789 186 S HN 0.800 nan 8.310 nan 0.000 0.490 187 D N 1.914 122.402 120.400 0.146 0.000 2.078 187 D HA 0.009 4.652 4.640 0.006 0.000 0.193 187 D C 2.255 178.671 176.300 0.193 0.000 0.990 187 D CA 1.372 55.467 54.000 0.159 0.000 0.827 187 D CB -0.679 40.191 40.800 0.116 0.000 0.975 187 D HN 0.353 nan 8.370 nan 0.000 0.451 188 A N 0.549 123.478 122.820 0.182 0.000 1.948 188 A HA -0.186 4.138 4.320 0.006 0.000 0.220 188 A C 2.123 179.924 177.584 0.362 0.000 1.177 188 A CA 1.355 53.548 52.037 0.259 0.000 0.636 188 A CB -0.798 18.351 19.000 0.248 0.000 0.815 188 A HN 0.265 nan 8.150 nan 0.000 0.449 189 L N -0.273 121.112 121.223 0.270 0.000 1.961 189 L HA -0.059 4.285 4.340 0.006 0.000 0.210 189 L C 2.733 179.819 176.870 0.360 0.000 1.072 189 L CA 2.510 57.510 54.840 0.265 0.000 0.749 189 L CB -1.056 40.979 42.059 -0.040 0.000 0.889 189 L HN 0.334 nan 8.230 nan 0.000 0.432 190 A N -0.635 122.406 122.820 0.369 0.000 1.917 190 A HA -0.279 4.045 4.320 0.006 0.000 0.219 190 A C 1.961 179.762 177.584 0.362 0.000 1.182 190 A CA 2.129 54.472 52.037 0.510 0.000 0.633 190 A CB -1.092 18.186 19.000 0.463 0.000 0.819 190 A HN 0.628 nan 8.150 nan 0.000 0.448 191 D N -1.431 119.144 120.400 0.291 0.000 2.095 191 D HA -0.205 4.438 4.640 0.006 0.000 0.192 191 D C 1.587 178.035 176.300 0.246 0.000 0.990 191 D CA 1.576 55.707 54.000 0.219 0.000 0.836 191 D CB -0.720 40.193 40.800 0.189 0.000 0.979 191 D HN 0.752 nan 8.370 nan 0.000 0.447 192 W N 0.373 121.743 121.300 0.116 0.000 2.342 192 W HA -0.301 4.362 4.660 0.006 0.000 0.297 192 W C 2.280 178.963 176.519 0.273 0.000 1.213 192 W CA 1.310 58.697 57.345 0.071 0.000 1.251 192 W CB -0.426 28.855 29.460 -0.298 0.000 1.136 192 W HN 0.002 nan 8.180 nan 0.000 0.526 193 Y N 0.624 121.107 120.300 0.304 0.000 2.114 193 Y HA -0.234 4.319 4.550 0.006 0.000 0.284 193 Y C 2.333 178.206 175.900 -0.044 0.000 1.143 193 Y CA 1.859 60.033 58.100 0.123 0.000 1.135 193 Y CB -1.395 37.234 38.460 0.282 0.000 0.980 193 Y HN 0.020 nan 8.280 nan 0.000 0.499 194 L N 0.830 122.075 121.223 0.035 0.000 2.064 194 L HA -0.247 4.096 4.340 0.006 0.000 0.216 194 L C 2.265 178.991 176.870 -0.239 0.000 1.077 194 L CA 2.469 57.236 54.840 -0.123 0.000 0.766 194 L CB -1.440 40.605 42.059 -0.024 0.000 0.890 194 L HN 0.291 nan 8.230 nan 0.000 0.435 195 A N -2.419 120.211 122.820 -0.317 0.000 2.072 195 A HA -0.031 4.293 4.320 0.006 0.000 0.216 195 A C 0.778 177.860 177.584 -0.837 0.000 1.156 195 A CA 0.629 52.326 52.037 -0.566 0.000 0.701 195 A CB -0.473 18.117 19.000 -0.685 0.000 0.816 195 A HN 0.690 nan 8.150 nan 0.000 0.458 196 H N -0.561 118.195 119.070 -0.524 0.000 2.336 196 H HA 0.173 4.733 4.556 0.006 0.000 0.230 196 H C -2.098 173.070 175.328 -0.268 0.000 1.426 196 H CA -1.467 54.287 56.048 -0.489 0.000 1.359 196 H CB 0.536 29.785 29.762 -0.854 0.000 1.555 196 H HN 0.352 nan 8.280 nan 0.000 0.512 197 P HA -0.168 nan 4.420 nan 0.000 0.219 197 P C 1.153 178.460 177.300 0.013 0.000 1.146 197 P CA 1.133 64.064 63.100 -0.283 0.000 0.808 197 P CB 0.647 32.206 31.700 -0.235 0.000 0.779 198 E N -0.276 119.950 120.200 0.044 0.000 2.489 198 E HA 0.230 4.584 4.350 0.006 0.000 0.193 198 E C 0.709 177.408 176.600 0.166 0.000 1.057 198 E CA -0.266 56.191 56.400 0.095 0.000 0.866 198 E CB -0.616 29.109 29.700 0.042 0.000 0.916 198 E HN 0.176 nan 8.360 nan 0.000 0.500 199 A N -0.171 122.788 122.820 0.232 0.000 2.448 199 A HA 0.197 4.521 4.320 0.006 0.000 0.239 199 A C 0.261 177.983 177.584 0.230 0.000 1.080 199 A CA 0.134 52.318 52.037 0.244 0.000 0.779 199 A CB 0.299 19.483 19.000 0.306 0.000 1.026 199 A HN 0.125 nan 8.150 nan 0.000 0.499 200 T N 2.962 117.618 114.554 0.169 0.000 2.762 200 T HA 0.426 4.780 4.350 0.006 0.000 0.303 200 T C 0.043 174.743 174.700 -0.001 0.000 0.977 200 T CA -0.002 62.169 62.100 0.118 0.000 0.961 200 T CB -0.206 68.740 68.868 0.131 0.000 0.944 200 T HN 0.407 nan 8.240 nan 0.000 0.481 201 L N 4.577 125.773 121.223 -0.045 0.000 2.380 201 L HA 0.483 4.827 4.340 0.006 0.000 0.273 201 L C 0.002 176.771 176.870 -0.168 0.000 1.138 201 L CA -0.324 54.420 54.840 -0.159 0.000 0.832 201 L CB 0.555 42.486 42.059 -0.213 0.000 1.124 201 L HN 0.519 nan 8.230 nan 0.000 0.454 202 I N 2.287 122.708 120.570 -0.248 0.000 2.439 202 I HA 0.323 4.497 4.170 0.006 0.000 0.285 202 I C 0.491 176.565 176.117 -0.072 0.000 1.021 202 I CA -0.086 61.105 61.300 -0.183 0.000 1.091 202 I CB 1.946 39.793 38.000 -0.255 0.000 1.242 202 I HN 0.794 nan 8.210 nan 0.000 0.439 203 A N 4.859 127.647 122.820 -0.053 0.000 2.536 203 A HA 0.386 4.709 4.320 0.006 0.000 0.219 203 A C 1.861 179.436 177.584 -0.016 0.000 1.926 203 A CA 1.007 53.024 52.037 -0.033 0.000 0.710 203 A CB -1.133 17.843 19.000 -0.040 0.000 1.364 203 A HN 0.709 nan 8.150 nan 0.000 0.522 204 G N -1.937 106.843 108.800 -0.032 0.000 2.426 204 G HA2 0.341 4.305 3.960 0.006 0.000 0.214 204 G HA3 0.341 4.305 3.960 0.006 0.000 0.214 204 G C 1.249 176.127 174.900 -0.036 0.000 1.156 204 G CA 0.913 45.991 45.100 -0.036 0.000 0.802 204 G HN 1.950 nan 8.290 nan 0.000 0.534 205 G N -0.290 108.478 108.800 -0.055 0.000 2.143 205 G HA2 -0.295 3.669 3.960 0.006 0.000 0.248 205 G HA3 -0.295 3.669 3.960 0.006 0.000 0.248 205 G C 1.169 176.005 174.900 -0.107 0.000 0.991 205 G CA 1.529 46.574 45.100 -0.092 0.000 0.689 205 G HN 1.271 nan 8.290 nan 0.000 0.522 206 T N -3.790 110.719 114.554 -0.074 0.000 3.113 206 T HA 0.207 4.561 4.350 0.006 0.000 0.256 206 T C 1.322 175.972 174.700 -0.084 0.000 1.131 206 T CA 1.465 63.531 62.100 -0.056 0.000 1.074 206 T CB 0.324 69.190 68.868 -0.004 0.000 0.944 206 T HN 0.183 nan 8.240 nan 0.000 0.516 207 D N 0.341 120.651 120.400 -0.149 0.000 2.470 207 D HA 0.189 4.833 4.640 0.006 0.000 0.238 207 D C 2.050 178.047 176.300 -0.504 0.000 1.054 207 D CA 0.324 54.213 54.000 -0.185 0.000 0.896 207 D CB 0.654 41.397 40.800 -0.095 0.000 1.118 207 D HN 0.266 nan 8.370 nan 0.000 0.497 208 V N 1.499 121.023 119.914 -0.650 0.000 2.591 208 V HA -0.135 3.988 4.120 0.006 0.000 0.249 208 V C 2.330 178.007 176.094 -0.694 0.000 1.053 208 V CA 1.456 63.043 62.300 -1.189 0.000 1.068 208 V CB -0.331 30.995 31.823 -0.827 0.000 0.689 208 V HN 0.128 nan 8.190 nan 0.000 0.462 209 S N 1.257 116.761 115.700 -0.327 0.000 2.399 209 S HA -0.116 4.357 4.470 0.006 0.000 0.231 209 S C 1.857 176.418 174.600 -0.065 0.000 1.022 209 S CA 1.301 59.419 58.200 -0.136 0.000 0.983 209 S CB -0.519 62.639 63.200 -0.071 0.000 0.803 209 S HN 0.550 nan 8.310 nan 0.000 0.480 210 L N -0.593 120.583 121.223 -0.078 0.000 2.362 210 L HA -0.039 4.304 4.340 0.006 0.000 0.219 210 L C 2.227 179.240 176.870 0.237 0.000 1.134 210 L CA 0.718 55.597 54.840 0.066 0.000 0.807 210 L CB -0.801 41.310 42.059 0.086 0.000 0.927 210 L HN 0.391 nan 8.230 nan 0.000 0.447 211 W N 0.128 121.447 121.300 0.031 0.000 2.418 211 W HA -0.068 4.595 4.660 0.005 0.000 0.292 211 W C 2.587 179.123 176.519 0.029 0.000 1.213 211 W CA 0.986 58.349 57.345 0.029 0.000 1.283 211 W CB -1.221 28.256 29.460 0.029 0.000 1.119 211 W HN 0.102 nan 8.180 nan 0.000 0.542 212 V N 0.385 120.445 119.914 0.244 0.000 2.407 212 V HA -0.152 3.972 4.120 0.006 0.000 0.245 212 V C 2.136 178.295 176.094 0.109 0.000 1.041 212 V CA 2.825 65.217 62.300 0.152 0.000 1.040 212 V CB -0.896 30.992 31.823 0.110 0.000 0.671 212 V HN 0.182 nan 8.190 nan 0.000 0.455 213 T N -2.341 112.267 114.554 0.090 0.000 2.896 213 T HA 0.010 4.364 4.350 0.006 0.000 0.263 213 T C 1.892 176.636 174.700 0.074 0.000 1.050 213 T CA 1.221 63.362 62.100 0.069 0.000 1.140 213 T CB -0.196 68.701 68.868 0.050 0.000 0.877 213 T HN 0.508 nan 8.240 nan 0.000 0.457 214 K N 0.863 121.319 120.400 0.093 0.000 2.306 214 K HA 0.458 4.781 4.320 0.006 0.000 0.200 214 K C 2.575 179.226 176.600 0.086 0.000 1.083 214 K CA 0.809 57.146 56.287 0.083 0.000 0.959 214 K CB -0.209 32.340 32.500 0.082 0.000 0.994 214 K HN 0.369 nan 8.250 nan 0.000 0.492 215 A N 1.522 124.412 122.820 0.116 0.000 2.167 215 A HA 0.083 4.407 4.320 0.006 0.000 0.214 215 A C 1.182 178.812 177.584 0.077 0.000 1.151 215 A CA 0.399 52.489 52.037 0.089 0.000 0.735 215 A CB -0.453 18.601 19.000 0.091 0.000 0.802 215 A HN 0.377 nan 8.150 nan 0.000 0.467 216 L N -2.159 119.117 121.223 0.090 0.000 4.291 216 L HA -0.233 4.110 4.340 0.006 0.000 0.413 216 L C 0.856 177.771 176.870 0.076 0.000 1.162 216 L CA 0.230 55.115 54.840 0.074 0.000 0.961 216 L CB -1.486 40.605 42.059 0.053 0.000 2.095 216 L HN 0.552 nan 8.230 nan 0.000 0.838 217 R N 0.671 121.232 120.500 0.103 0.000 2.738 217 R HA 0.264 4.607 4.340 0.006 0.000 0.275 217 R C 0.117 176.481 176.300 0.106 0.000 1.121 217 R CA -0.068 56.089 56.100 0.095 0.000 1.207 217 R CB 0.630 30.993 30.300 0.106 0.000 1.141 217 R HN 0.079 nan 8.270 nan 0.000 0.571 218 D N 1.611 122.067 120.400 0.092 0.000 2.788 218 D HA 0.236 4.880 4.640 0.006 0.000 0.247 218 D C -1.402 174.956 176.300 0.097 0.000 1.236 218 D CA -0.455 53.598 54.000 0.089 0.000 0.898 218 D CB 1.090 41.929 40.800 0.065 0.000 1.401 218 D HN 0.307 nan 8.370 nan 0.000 0.549 219 L N 4.584 125.873 121.223 0.111 0.000 2.298 219 L HA 0.553 4.897 4.340 0.006 0.000 0.284 219 L C -2.194 174.729 176.870 0.087 0.000 1.013 219 L CA -1.591 53.317 54.840 0.113 0.000 0.824 219 L CB 1.532 43.677 42.059 0.142 0.000 1.221 219 L HN 0.185 nan 8.230 nan 0.000 0.418 220 P HA 0.404 nan 4.420 nan 0.000 0.289 220 P C -1.072 176.282 177.300 0.090 0.000 1.293 220 P CA -0.828 62.319 63.100 0.077 0.000 0.897 220 P CB 1.249 32.989 31.700 0.067 0.000 1.166 221 E N -0.761 119.499 120.200 0.101 0.000 4.220 221 E HA -0.041 4.313 4.350 0.006 0.000 0.160 221 E C -1.738 174.961 176.600 0.165 0.000 1.630 221 E CA 0.233 56.721 56.400 0.146 0.000 0.960 221 E CB -1.207 28.570 29.700 0.129 0.000 1.061 221 E HN 0.159 nan 8.360 nan 0.000 0.360 222 V N 1.689 121.679 119.914 0.127 0.000 2.841 222 V HA 0.952 5.076 4.120 0.006 0.000 0.310 222 V C -0.160 175.832 176.094 -0.169 0.000 1.090 222 V CA -0.128 62.146 62.300 -0.043 0.000 0.930 222 V CB 2.074 33.796 31.823 -0.167 0.000 1.014 222 V HN 0.700 nan 8.190 nan 0.000 0.425 223 A N 3.477 126.096 122.820 -0.334 0.000 2.449 223 A HA 0.905 5.229 4.320 0.006 0.000 0.302 223 A C -1.457 175.776 177.584 -0.584 0.000 1.048 223 A CA -0.392 51.364 52.037 -0.467 0.000 0.708 223 A CB 1.208 19.953 19.000 -0.426 0.000 1.274 223 A HN 0.614 nan 8.150 nan 0.000 0.410 224 F N 2.145 121.947 119.950 -0.248 0.000 2.404 224 F HA 0.357 4.887 4.527 0.006 0.000 0.354 224 F C 1.121 176.792 175.800 -0.216 0.000 1.122 224 F CA -0.367 57.523 58.000 -0.184 0.000 1.080 224 F CB 1.659 40.590 39.000 -0.115 0.000 1.131 224 F HN 0.502 nan 8.300 nan 0.000 0.471 225 L N 1.511 122.703 121.223 -0.052 0.000 2.492 225 L HA -0.032 4.311 4.340 0.006 0.000 0.223 225 L C 1.908 178.724 176.870 -0.089 0.000 1.132 225 L CA 0.386 55.163 54.840 -0.106 0.000 0.850 225 L CB -0.526 41.453 42.059 -0.133 0.000 0.966 225 L HN 0.645 nan 8.230 nan 0.000 0.454 226 S N -1.924 113.715 115.700 -0.101 0.000 2.595 226 S HA -0.088 4.386 4.470 0.006 0.000 0.235 226 S C 1.281 175.688 174.600 -0.322 0.000 0.974 226 S CA 0.429 58.498 58.200 -0.219 0.000 0.942 226 S CB -0.545 62.482 63.200 -0.288 0.000 0.766 226 S HN 0.487 nan 8.310 nan 0.000 0.536 227 H N -0.231 118.778 119.070 -0.102 0.000 2.520 227 H HA 0.295 4.855 4.556 0.006 0.000 0.284 227 H C -0.395 174.872 175.328 -0.101 0.000 1.037 227 H CA -0.447 55.538 56.048 -0.106 0.000 1.168 227 H CB -0.063 29.623 29.762 -0.127 0.000 1.497 227 H HN 0.397 nan 8.280 nan 0.000 0.547 228 C N 2.760 122.045 119.300 -0.024 0.000 2.138 228 C HA 0.137 4.601 4.460 0.006 0.000 0.398 228 C C 1.841 176.817 174.990 -0.023 0.000 1.029 228 C CA -0.799 58.202 59.018 -0.027 0.000 1.426 228 C CB -0.457 27.259 27.740 -0.040 0.000 1.652 228 C HN 0.466 nan 8.230 nan 0.000 0.486 229 K N 1.805 122.197 120.400 -0.014 0.000 2.144 229 K HA -0.227 4.096 4.320 0.006 0.000 0.209 229 K C 1.551 178.143 176.600 -0.013 0.000 1.047 229 K CA 2.090 58.367 56.287 -0.017 0.000 0.927 229 K CB -0.060 32.435 32.500 -0.009 0.000 0.716 229 K HN 0.778 nan 8.250 nan 0.000 0.454 230 D N 0.646 121.044 120.400 -0.002 0.000 2.363 230 D HA -0.135 4.509 4.640 0.006 0.000 0.220 230 D C 1.518 177.826 176.300 0.012 0.000 0.994 230 D CA 0.519 54.523 54.000 0.007 0.000 0.890 230 D CB -0.168 40.643 40.800 0.019 0.000 0.906 230 D HN 0.186 nan 8.370 nan 0.000 0.530 231 L N -0.526 120.700 121.223 0.006 0.000 2.607 231 L HA 0.349 4.693 4.340 0.006 0.000 0.228 231 L C 1.021 177.886 176.870 -0.009 0.000 1.123 231 L CA 0.297 55.147 54.840 0.015 0.000 0.890 231 L CB 0.138 42.204 42.059 0.012 0.000 1.103 231 L HN 0.083 nan 8.230 nan 0.000 0.468 232 A N -0.582 122.222 122.820 -0.026 0.000 2.793 232 A HA 0.322 4.645 4.320 0.006 0.000 0.301 232 A C -0.081 177.472 177.584 -0.051 0.000 1.172 232 A CA -0.392 51.618 52.037 -0.044 0.000 0.973 232 A CB 0.026 18.994 19.000 -0.053 0.000 1.164 232 A HN 0.189 nan 8.150 nan 0.000 0.542 233 Q N -0.160 119.612 119.800 -0.047 0.000 2.226 233 Q HA 0.557 4.900 4.340 0.006 0.000 0.256 233 Q C -0.792 175.156 176.000 -0.087 0.000 0.962 233 Q CA -0.220 55.551 55.803 -0.053 0.000 0.887 233 Q CB 1.979 30.699 28.738 -0.031 0.000 1.282 233 Q HN 0.497 nan 8.270 nan 0.000 0.449 234 I N 2.196 122.702 120.570 -0.107 0.000 2.382 234 I HA 0.367 4.541 4.170 0.006 0.000 0.285 234 I C -0.046 176.023 176.117 -0.080 0.000 1.007 234 I CA -0.409 60.785 61.300 -0.177 0.000 1.142 234 I CB 1.093 38.899 38.000 -0.324 0.000 1.289 234 I HN 0.203 nan 8.210 nan 0.000 0.453 235 R N 4.406 124.886 120.500 -0.033 0.000 2.514 235 R HA 0.356 4.699 4.340 0.006 0.000 0.301 235 R C -0.471 175.889 176.300 0.099 0.000 0.962 235 R CA -0.753 55.364 56.100 0.028 0.000 0.882 235 R CB 2.273 32.579 30.300 0.011 0.000 1.143 235 R HN 0.514 nan 8.270 nan 0.000 0.452 236 E N 1.413 121.686 120.200 0.121 0.000 2.289 236 E HA 0.114 4.468 4.350 0.006 0.000 0.278 236 E C -0.796 175.804 176.600 0.001 0.000 1.032 236 E CA 0.073 56.543 56.400 0.116 0.000 0.854 236 E CB 1.168 30.951 29.700 0.137 0.000 1.046 236 E HN 0.326 nan 8.360 nan 0.000 0.409 237 T N 4.016 118.523 114.554 -0.078 0.000 2.940 237 T HA 0.332 4.686 4.350 0.006 0.000 0.288 237 T C -1.852 172.787 174.700 -0.103 0.000 1.045 237 T CA -1.851 60.206 62.100 -0.072 0.000 1.018 237 T CB 1.296 70.129 68.868 -0.057 0.000 1.151 237 T HN 0.443 nan 8.240 nan 0.000 0.529 238 P HA -0.050 nan 4.420 nan 0.000 0.215 238 P C -0.158 177.093 177.300 -0.082 0.000 1.153 238 P CA 1.397 64.459 63.100 -0.064 0.000 0.853 238 P CB -0.034 31.641 31.700 -0.042 0.000 0.788 239 D N -1.429 118.923 120.400 -0.080 0.000 2.749 239 D HA 0.520 5.163 4.640 0.006 0.000 0.338 239 D C 0.610 176.861 176.300 -0.080 0.000 1.236 239 D CA -0.647 53.310 54.000 -0.071 0.000 0.845 239 D CB 0.534 41.310 40.800 -0.040 0.000 1.080 239 D HN 0.292 nan 8.370 nan 0.000 0.497 240 G N -0.348 108.354 108.800 -0.162 0.000 2.318 240 G HA2 0.072 4.036 3.960 0.006 0.000 0.367 240 G HA3 0.072 4.036 3.960 0.006 0.000 0.367 240 G C -1.734 172.986 174.900 -0.300 0.000 1.260 240 G CA -1.228 43.767 45.100 -0.175 0.000 1.055 240 G HN 0.171 nan 8.290 nan 0.000 0.484 241 Y N -0.028 120.314 120.300 0.070 0.000 2.442 241 Y HA 0.579 5.133 4.550 0.006 0.000 0.344 241 Y C 0.771 176.653 175.900 -0.031 0.000 0.976 241 Y CA -0.082 58.037 58.100 0.033 0.000 1.040 241 Y CB 2.708 41.227 38.460 0.098 0.000 1.228 241 Y HN 0.950 nan 8.280 nan 0.000 0.451 242 G N 4.485 113.338 108.800 0.088 0.000 2.468 242 G HA2 0.569 4.533 3.960 0.006 0.000 0.320 242 G HA3 0.569 4.533 3.960 0.006 0.000 0.320 242 G C -0.869 174.006 174.900 -0.041 0.000 1.137 242 G CA -0.471 44.637 45.100 0.013 0.000 0.984 242 G HN 0.550 nan 8.290 nan 0.000 0.462 243 I N 2.885 123.418 120.570 -0.062 0.000 2.315 243 I HA 0.295 4.469 4.170 0.006 0.000 0.291 243 I C 1.225 177.301 176.117 -0.068 0.000 1.006 243 I CA -0.682 60.555 61.300 -0.105 0.000 1.265 243 I CB 1.547 39.474 38.000 -0.121 0.000 1.387 243 I HN 0.476 nan 8.210 nan 0.000 0.475 244 G N 3.669 112.431 108.800 -0.064 0.000 2.594 244 G HA2 0.292 4.255 3.960 0.006 0.000 0.243 244 G HA3 0.292 4.255 3.960 0.006 0.000 0.243 244 G C 0.919 175.804 174.900 -0.026 0.000 1.229 244 G CA 0.112 45.193 45.100 -0.032 0.000 0.843 244 G HN 0.826 nan 8.290 nan 0.000 0.578 245 A N 1.074 123.897 122.820 0.006 0.000 1.930 245 A HA 0.126 4.450 4.320 0.006 0.000 0.217 245 A C 2.433 180.011 177.584 -0.010 0.000 1.175 245 A CA 1.885 53.928 52.037 0.010 0.000 0.627 245 A CB -0.595 18.443 19.000 0.062 0.000 0.815 245 A HN 1.109 nan 8.150 nan 0.000 0.443 246 G N -0.630 108.160 108.800 -0.017 0.000 2.882 246 G HA2 0.298 4.262 3.960 0.006 0.000 0.206 246 G HA3 0.298 4.262 3.960 0.006 0.000 0.206 246 G C 0.337 175.203 174.900 -0.055 0.000 1.155 246 G CA 0.168 45.244 45.100 -0.040 0.000 0.800 246 G HN 0.237 nan 8.290 nan 0.000 0.524 247 V N 2.189 122.067 119.914 -0.059 0.000 2.521 247 V HA 0.206 4.330 4.120 0.006 0.000 0.286 247 V C 1.154 177.199 176.094 -0.082 0.000 1.034 247 V CA -0.074 62.180 62.300 -0.076 0.000 1.045 247 V CB 0.618 32.384 31.823 -0.095 0.000 0.974 247 V HN 0.420 nan 8.190 nan 0.000 0.480 248 T N 3.804 118.308 114.554 -0.083 0.000 2.913 248 T HA 0.286 4.640 4.350 0.006 0.000 0.297 248 T C 1.376 176.005 174.700 -0.118 0.000 1.029 248 T CA -0.703 61.342 62.100 -0.091 0.000 1.104 248 T CB 0.744 69.565 68.868 -0.078 0.000 0.964 248 T HN 0.335 nan 8.240 nan 0.000 0.532 249 I N 1.731 122.198 120.570 -0.172 0.000 2.248 249 I HA -0.231 3.942 4.170 0.006 0.000 0.248 249 I C 2.896 178.912 176.117 -0.169 0.000 1.107 249 I CA 1.875 63.015 61.300 -0.266 0.000 1.373 249 I CB -2.013 35.699 38.000 -0.480 0.000 1.055 249 I HN 0.898 nan 8.210 nan 0.000 0.418 250 A N 1.170 123.924 122.820 -0.110 0.000 1.883 250 A HA -0.150 4.173 4.320 0.006 0.000 0.217 250 A C 2.643 180.194 177.584 -0.055 0.000 1.186 250 A CA 2.240 54.236 52.037 -0.068 0.000 0.624 250 A CB -0.838 18.132 19.000 -0.050 0.000 0.822 250 A HN 0.436 nan 8.150 nan 0.000 0.444 251 A N -0.646 122.140 122.820 -0.057 0.000 1.908 251 A HA -0.069 4.254 4.320 0.006 0.000 0.218 251 A C 2.126 179.701 177.584 -0.015 0.000 1.181 251 A CA 1.849 53.863 52.037 -0.038 0.000 0.627 251 A CB -0.641 18.328 19.000 -0.053 0.000 0.818 251 A HN 0.728 nan 8.150 nan 0.000 0.445 252 L N -0.111 121.086 121.223 -0.044 0.000 2.083 252 L HA -0.080 4.264 4.340 0.006 0.000 0.209 252 L C 2.347 179.243 176.870 0.043 0.000 1.083 252 L CA 2.226 57.059 54.840 -0.012 0.000 0.752 252 L CB -0.804 41.211 42.059 -0.073 0.000 0.899 252 L HN 0.485 nan 8.230 nan 0.000 0.433 253 R N -0.715 119.777 120.500 -0.014 0.000 2.075 253 R HA -0.114 4.229 4.340 0.006 0.000 0.232 253 R C 2.135 178.441 176.300 0.010 0.000 1.126 253 R CA 1.325 57.419 56.100 -0.009 0.000 0.963 253 R CB -0.273 30.008 30.300 -0.033 0.000 0.858 253 R HN 0.477 nan 8.270 nan 0.000 0.435 254 A N 0.431 123.260 122.820 0.014 0.000 1.898 254 A HA -0.178 4.145 4.320 0.006 0.000 0.216 254 A C 1.960 179.553 177.584 0.014 0.000 1.181 254 A CA 1.196 53.235 52.037 0.004 0.000 0.620 254 A CB -0.752 18.249 19.000 0.001 0.000 0.819 254 A HN 0.552 nan 8.150 nan 0.000 0.442 255 F N 1.162 121.062 119.950 -0.084 0.000 2.134 255 F HA -0.047 4.483 4.527 0.006 0.000 0.299 255 F C 2.264 177.996 175.800 -0.114 0.000 1.097 255 F CA 1.431 59.363 58.000 -0.112 0.000 1.264 255 F CB -0.269 38.651 39.000 -0.134 0.000 1.001 255 F HN 0.208 nan 8.300 nan 0.000 0.479 256 A N -0.336 122.435 122.820 -0.081 0.000 2.168 256 A HA -0.092 4.231 4.320 0.006 0.000 0.215 256 A C 1.958 179.437 177.584 -0.174 0.000 1.152 256 A CA 1.137 53.081 52.037 -0.154 0.000 0.716 256 A CB -0.897 18.158 19.000 0.092 0.000 0.794 256 A HN 0.544 nan 8.150 nan 0.000 0.465 257 E N -0.057 120.052 120.200 -0.152 0.000 2.171 257 E HA -0.143 4.210 4.350 0.006 0.000 0.197 257 E C 1.894 178.399 176.600 -0.159 0.000 0.997 257 E CA 1.460 57.789 56.400 -0.119 0.000 0.810 257 E CB -0.296 29.346 29.700 -0.097 0.000 0.738 257 E HN 0.564 nan 8.360 nan 0.000 0.467 258 G N 0.485 109.130 108.800 -0.258 0.000 2.499 258 G HA2 -0.098 3.866 3.960 0.006 0.000 0.213 258 G HA3 -0.098 3.866 3.960 0.006 0.000 0.213 258 G C -0.790 173.948 174.900 -0.270 0.000 1.230 258 G CA 0.511 45.458 45.100 -0.255 0.000 0.813 258 G HN 0.306 nan 8.290 nan 0.000 0.542 259 P HA 0.111 nan 4.420 nan 0.000 0.240 259 P C -0.208 176.717 177.300 -0.625 0.000 1.190 259 P CA 0.844 63.654 63.100 -0.484 0.000 0.781 259 P CB 0.356 31.701 31.700 -0.592 0.000 0.931 260 H N -1.435 117.552 119.070 -0.140 0.000 2.823 260 H HA 0.225 4.785 4.556 0.006 0.000 0.222 260 H C -1.964 173.327 175.328 -0.061 0.000 1.414 260 H CA -1.457 54.552 56.048 -0.066 0.000 1.289 260 H CB 0.869 30.612 29.762 -0.031 0.000 1.970 260 H HN 0.021 nan 8.280 nan 0.000 0.517 261 P HA -0.170 nan 4.420 nan 0.000 0.216 261 P C 1.626 178.941 177.300 0.024 0.000 1.150 261 P CA 1.757 64.857 63.100 0.000 0.000 0.843 261 P CB 0.366 32.056 31.700 -0.017 0.000 0.787 262 A N -0.361 122.483 122.820 0.040 0.000 1.858 262 A HA -0.192 4.131 4.320 0.006 0.000 0.216 262 A C 2.194 179.794 177.584 0.026 0.000 1.190 262 A CA 1.739 53.794 52.037 0.029 0.000 0.617 262 A CB -1.729 17.284 19.000 0.022 0.000 0.827 262 A HN 0.183 nan 8.150 nan 0.000 0.443 263 L N -0.108 121.135 121.223 0.033 0.000 2.043 263 L HA -0.151 4.193 4.340 0.006 0.000 0.212 263 L C 2.649 179.533 176.870 0.023 0.000 1.075 263 L CA 2.302 57.150 54.840 0.013 0.000 0.752 263 L CB -0.825 41.228 42.059 -0.009 0.000 0.891 263 L HN 0.376 nan 8.230 nan 0.000 0.432 264 A N -0.508 122.329 122.820 0.028 0.000 1.877 264 A HA -0.101 4.222 4.320 0.006 0.000 0.216 264 A C 2.400 179.995 177.584 0.018 0.000 1.186 264 A CA 1.660 53.705 52.037 0.013 0.000 0.620 264 A CB -1.686 17.311 19.000 -0.005 0.000 0.822 264 A HN 0.532 nan 8.150 nan 0.000 0.443 265 G N -0.199 108.614 108.800 0.021 0.000 2.469 265 G HA2 -0.229 3.734 3.960 0.006 0.000 0.220 265 G HA3 -0.229 3.734 3.960 0.006 0.000 0.220 265 G C 1.499 176.429 174.900 0.051 0.000 1.136 265 G CA 1.445 46.562 45.100 0.030 0.000 0.759 265 G HN 0.532 nan 8.290 nan 0.000 0.562 266 L N 0.526 121.783 121.223 0.057 0.000 2.007 266 L HA 0.155 4.499 4.340 0.006 0.000 0.205 266 L C 2.667 179.603 176.870 0.110 0.000 1.073 266 L CA 1.363 56.254 54.840 0.084 0.000 0.744 266 L CB -0.649 41.452 42.059 0.071 0.000 0.898 266 L HN 0.212 nan 8.230 nan 0.000 0.435 267 L N -0.205 121.066 121.223 0.080 0.000 2.351 267 L HA -0.217 4.127 4.340 0.006 0.000 0.220 267 L C 2.689 179.622 176.870 0.104 0.000 1.127 267 L CA 1.208 56.099 54.840 0.084 0.000 0.786 267 L CB -0.780 41.256 42.059 -0.038 0.000 0.914 267 L HN 0.389 nan 8.230 nan 0.000 0.443 268 R N 1.201 121.745 120.500 0.074 0.000 2.120 268 R HA -0.115 4.228 4.340 0.006 0.000 0.234 268 R C 1.234 177.591 176.300 0.095 0.000 1.123 268 R CA 1.155 57.293 56.100 0.062 0.000 0.975 268 R CB 0.086 30.406 30.300 0.032 0.000 0.866 268 R HN 0.333 nan 8.270 nan 0.000 0.446 269 R N -0.223 120.351 120.500 0.125 0.000 2.831 269 R HA 0.109 4.453 4.340 0.006 0.000 0.337 269 R C -1.018 175.382 176.300 0.166 0.000 1.200 269 R CA -0.305 55.874 56.100 0.131 0.000 1.088 269 R CB 0.233 30.610 30.300 0.128 0.000 1.397 269 R HN 0.057 nan 8.270 nan 0.000 0.581 270 F N 1.353 121.322 119.950 0.033 0.000 2.332 270 F HA 0.463 4.993 4.527 0.006 0.000 0.368 270 F C 0.670 176.484 175.800 0.022 0.000 1.110 270 F CA -0.326 57.692 58.000 0.030 0.000 1.087 270 F CB 0.450 39.465 39.000 0.024 0.000 1.235 270 F HN 0.360 nan 8.300 nan 0.000 0.470 271 A N 3.187 125.985 122.820 -0.038 0.000 5.813 271 A HA -0.178 4.146 4.320 0.006 0.000 0.291 271 A C 0.202 177.838 177.584 0.087 0.000 1.970 271 A CA 1.017 53.070 52.037 0.027 0.000 0.717 271 A CB -2.066 16.986 19.000 0.088 0.000 1.222 271 A HN 1.643 nan 8.150 nan 0.000 0.377 272 S N -1.538 114.208 115.700 0.078 0.000 2.677 272 S HA 0.633 5.106 4.470 0.006 0.000 0.304 272 S C 0.485 175.113 174.600 0.047 0.000 1.108 272 S CA 0.643 58.873 58.200 0.050 0.000 0.944 272 S CB 1.832 65.040 63.200 0.014 0.000 1.127 272 S HN 1.292 nan 8.310 nan 0.000 0.511 273 E N 0.849 121.062 120.200 0.022 0.000 2.070 273 E HA -0.240 4.114 4.350 0.006 0.000 0.197 273 E C 1.852 178.452 176.600 0.000 0.000 1.004 273 E CA 2.100 58.506 56.400 0.009 0.000 0.805 273 E CB -0.558 29.140 29.700 -0.003 0.000 0.744 273 E HN 0.734 nan 8.360 nan 0.000 0.451 274 Q N -0.836 118.956 119.800 -0.013 0.000 2.197 274 Q HA -0.142 4.201 4.340 0.006 0.000 0.207 274 Q C 2.083 178.079 176.000 -0.007 0.000 0.984 274 Q CA 1.723 57.513 55.803 -0.021 0.000 0.869 274 Q CB -0.005 28.711 28.738 -0.038 0.000 0.906 274 Q HN 0.222 nan 8.270 nan 0.000 0.426 275 V N -0.591 119.335 119.914 0.020 0.000 2.575 275 V HA -0.060 4.063 4.120 0.006 0.000 0.242 275 V C 1.956 178.085 176.094 0.058 0.000 1.045 275 V CA 0.903 63.228 62.300 0.042 0.000 1.065 275 V CB -0.254 31.611 31.823 0.071 0.000 0.717 275 V HN 0.203 nan 8.190 nan 0.000 0.467 276 R N 0.112 120.656 120.500 0.072 0.000 2.170 276 R HA -0.169 4.174 4.340 0.006 0.000 0.242 276 R C 2.085 178.374 176.300 -0.019 0.000 1.145 276 R CA 1.171 57.291 56.100 0.034 0.000 0.984 276 R CB -0.108 30.211 30.300 0.032 0.000 0.869 276 R HN 0.517 nan 8.270 nan 0.000 0.455 277 Q N -0.280 119.509 119.800 -0.018 0.000 2.444 277 Q HA -0.029 4.315 4.340 0.006 0.000 0.206 277 Q C 1.529 177.501 176.000 -0.046 0.000 0.948 277 Q CA 0.919 56.700 55.803 -0.037 0.000 0.946 277 Q CB 1.021 29.737 28.738 -0.036 0.000 1.027 277 Q HN 0.369 nan 8.270 nan 0.000 0.513 278 V N -5.419 114.472 119.914 -0.038 0.000 3.380 278 V HA 0.473 4.596 4.120 0.006 0.000 0.277 278 V C 0.613 176.684 176.094 -0.038 0.000 1.590 278 V CA 0.075 62.344 62.300 -0.050 0.000 1.019 278 V CB 0.166 31.953 31.823 -0.059 0.000 0.828 278 V HN -0.003 nan 8.190 nan 0.000 0.427 279 A N 2.336 125.149 122.820 -0.011 0.000 2.440 279 A HA 0.638 4.962 4.320 0.006 0.000 0.251 279 A C 0.600 178.169 177.584 -0.025 0.000 1.089 279 A CA 0.761 52.807 52.037 0.015 0.000 0.779 279 A CB -0.027 19.038 19.000 0.109 0.000 1.022 279 A HN 1.023 nan 8.150 nan 0.000 0.492 280 T N 0.048 114.593 114.554 -0.014 0.000 2.918 280 T HA 0.461 4.815 4.350 0.006 0.000 0.286 280 T C 0.947 175.632 174.700 -0.026 0.000 1.026 280 T CA -0.352 61.725 62.100 -0.038 0.000 1.031 280 T CB 0.981 69.830 68.868 -0.031 0.000 1.046 280 T HN 0.552 nan 8.240 nan 0.000 0.479 281 I N 1.917 122.455 120.570 -0.054 0.000 2.454 281 I HA 0.103 4.276 4.170 0.006 0.000 0.254 281 I C 2.229 178.357 176.117 0.018 0.000 1.156 281 I CA 1.774 63.055 61.300 -0.033 0.000 1.433 281 I CB -0.606 37.359 38.000 -0.058 0.000 1.082 281 I HN 0.931 nan 8.210 nan 0.000 0.432 282 G N -0.020 108.788 108.800 0.013 0.000 2.433 282 G HA2 -0.216 3.747 3.960 0.006 0.000 0.216 282 G HA3 -0.216 3.747 3.960 0.006 0.000 0.216 282 G C 1.642 176.585 174.900 0.071 0.000 1.186 282 G CA 0.628 45.748 45.100 0.033 0.000 0.779 282 G HN 0.512 nan 8.290 nan 0.000 0.543 283 G N 0.454 109.292 108.800 0.064 0.000 2.418 283 G HA2 -0.280 3.684 3.960 0.006 0.000 0.217 283 G HA3 -0.280 3.684 3.960 0.006 0.000 0.217 283 G C 1.638 176.622 174.900 0.140 0.000 1.158 283 G CA 1.083 46.236 45.100 0.088 0.000 0.771 283 G HN 0.513 nan 8.290 nan 0.000 0.545 284 N N 0.166 118.955 118.700 0.149 0.000 2.137 284 N HA -0.109 4.634 4.740 0.006 0.000 0.190 284 N C 2.213 177.869 175.510 0.243 0.000 1.017 284 N CA 1.121 54.301 53.050 0.216 0.000 0.859 284 N CB -0.124 38.507 38.487 0.240 0.000 1.002 284 N HN 0.389 nan 8.380 nan 0.000 0.428 285 I N 0.701 121.410 120.570 0.231 0.000 2.235 285 I HA -0.129 4.044 4.170 0.006 0.000 0.241 285 I C 2.503 178.852 176.117 0.388 0.000 1.085 285 I CA 0.729 62.226 61.300 0.328 0.000 1.378 285 I CB -0.299 37.821 38.000 0.199 0.000 1.076 285 I HN 0.096 nan 8.210 nan 0.000 0.415 286 A N 0.779 123.768 122.820 0.282 0.000 1.940 286 A HA -0.275 4.048 4.320 0.006 0.000 0.219 286 A C 2.009 179.767 177.584 0.291 0.000 1.176 286 A CA 2.150 54.377 52.037 0.316 0.000 0.631 286 A CB -0.876 18.262 19.000 0.230 0.000 0.814 286 A HN 0.455 nan 8.150 nan 0.000 0.446 287 N N -0.056 118.795 118.700 0.252 0.000 2.258 287 N HA -0.098 4.645 4.740 0.006 0.000 0.187 287 N C 1.213 176.875 175.510 0.254 0.000 1.012 287 N CA 1.610 54.804 53.050 0.240 0.000 0.870 287 N CB -0.582 38.028 38.487 0.206 0.000 0.977 287 N HN 0.742 nan 8.380 nan 0.000 0.434 288 G N -0.486 108.517 108.800 0.337 0.000 2.283 288 G HA2 -0.290 3.673 3.960 0.006 0.000 0.280 288 G HA3 -0.290 3.673 3.960 0.006 0.000 0.280 288 G C -0.005 175.055 174.900 0.268 0.000 1.029 288 G CA 0.874 46.213 45.100 0.398 0.000 0.840 288 G HN 0.639 nan 8.290 nan 0.000 0.505 289 S N 0.203 116.028 115.700 0.208 0.000 2.584 289 S HA 0.615 5.089 4.470 0.006 0.000 0.273 289 S C -0.369 174.287 174.600 0.093 0.000 1.311 289 S CA -0.751 57.547 58.200 0.164 0.000 1.034 289 S CB 1.403 64.686 63.200 0.140 0.000 0.939 289 S HN 0.126 nan 8.310 nan 0.000 0.513 290 P HA 0.171 nan 4.420 nan 0.000 0.249 290 P C 0.467 177.770 177.300 0.006 0.000 1.241 290 P CA 0.429 63.543 63.100 0.023 0.000 0.781 290 P CB -0.229 31.501 31.700 0.049 0.000 1.088 291 I N -2.738 117.846 120.570 0.025 0.000 4.240 291 I HA 0.238 4.411 4.170 0.006 0.000 0.331 291 I C 1.113 177.231 176.117 0.003 0.000 1.381 291 I CA -0.387 60.917 61.300 0.005 0.000 1.136 291 I CB -0.147 37.855 38.000 0.003 0.000 1.137 291 I HN -0.177 nan 8.210 nan 0.000 0.411 292 G N 1.826 110.642 108.800 0.027 0.000 2.368 292 G HA2 -0.065 3.899 3.960 0.006 0.000 0.233 292 G HA3 -0.065 3.899 3.960 0.006 0.000 0.233 292 G C 0.338 175.278 174.900 0.067 0.000 1.267 292 G CA 0.038 45.172 45.100 0.056 0.000 0.873 292 G HN 0.232 nan 8.290 nan 0.000 0.539 293 D N 1.840 122.309 120.400 0.115 0.000 2.333 293 D HA -0.031 4.612 4.640 0.006 0.000 0.208 293 D C 2.334 178.759 176.300 0.208 0.000 0.984 293 D CA 0.915 55.012 54.000 0.160 0.000 0.873 293 D CB 0.252 41.165 40.800 0.188 0.000 0.935 293 D HN 0.510 nan 8.370 nan 0.000 0.521 294 G N 2.336 111.292 108.800 0.259 0.000 2.464 294 G HA2 -0.182 3.782 3.960 0.006 0.000 0.214 294 G HA3 -0.182 3.782 3.960 0.006 0.000 0.214 294 G C -0.717 174.244 174.900 0.101 0.000 1.218 294 G CA 0.416 45.612 45.100 0.160 0.000 0.794 294 G HN 0.221 nan 8.290 nan 0.000 0.542 295 P HA -0.102 nan 4.420 nan 0.000 0.216 295 P C -1.325 176.000 177.300 0.040 0.000 1.157 295 P CA 2.185 65.342 63.100 0.095 0.000 0.880 295 P CB -0.691 31.018 31.700 0.014 0.000 0.791 296 P HA -0.181 nan 4.420 nan 0.000 0.214 296 P C 1.484 178.770 177.300 -0.025 0.000 1.163 296 P CA 2.123 65.211 63.100 -0.019 0.000 0.883 296 P CB -0.682 31.000 31.700 -0.031 0.000 0.788 297 A N -0.495 122.316 122.820 -0.014 0.000 1.883 297 A HA -0.189 4.135 4.320 0.006 0.000 0.217 297 A C 2.261 179.828 177.584 -0.029 0.000 1.186 297 A CA 1.639 53.657 52.037 -0.033 0.000 0.624 297 A CB -1.747 17.239 19.000 -0.023 0.000 0.822 297 A HN 0.079 nan 8.150 nan 0.000 0.444 298 L N -0.622 120.598 121.223 -0.004 0.000 2.012 298 L HA -0.219 4.125 4.340 0.006 0.000 0.210 298 L C 2.566 179.444 176.870 0.012 0.000 1.073 298 L CA 1.499 56.336 54.840 -0.005 0.000 0.748 298 L CB -0.719 41.354 42.059 0.022 0.000 0.891 298 L HN 0.381 nan 8.230 nan 0.000 0.431 299 I N 0.262 120.857 120.570 0.043 0.000 2.113 299 I HA -0.386 3.787 4.170 0.006 0.000 0.242 299 I C 2.825 178.951 176.117 0.014 0.000 1.064 299 I CA 1.571 62.901 61.300 0.050 0.000 1.320 299 I CB -0.453 37.587 38.000 0.066 0.000 1.028 299 I HN 0.272 nan 8.210 nan 0.000 0.406 300 A N 0.795 123.605 122.820 -0.018 0.000 1.933 300 A HA -0.243 4.080 4.320 0.006 0.000 0.218 300 A C 2.326 179.895 177.584 -0.024 0.000 1.175 300 A CA 2.013 54.028 52.037 -0.038 0.000 0.628 300 A CB -0.669 18.283 19.000 -0.079 0.000 0.814 300 A HN 0.649 nan 8.150 nan 0.000 0.444 301 M N -1.646 117.938 119.600 -0.027 0.000 2.561 301 M HA 0.363 4.846 4.480 0.006 0.000 0.238 301 M C 0.913 177.212 176.300 -0.002 0.000 1.131 301 M CA 0.928 56.216 55.300 -0.021 0.000 1.046 301 M CB -0.071 32.487 32.600 -0.069 0.000 1.532 301 M HN 0.773 nan 8.290 nan 0.000 0.497 302 G N 1.919 110.722 108.800 0.005 0.000 2.473 302 G HA2 -0.014 3.950 3.960 0.006 0.000 0.289 302 G HA3 -0.014 3.950 3.960 0.006 0.000 0.289 302 G C -0.217 174.696 174.900 0.022 0.000 1.084 302 G CA 0.110 45.222 45.100 0.020 0.000 1.215 302 G HN 0.980 nan 8.290 nan 0.000 0.527 303 A N 0.184 123.017 122.820 0.022 0.000 2.282 303 A HA 1.025 5.348 4.320 0.006 0.000 0.324 303 A C 0.643 178.241 177.584 0.022 0.000 1.119 303 A CA 0.441 52.489 52.037 0.019 0.000 0.880 303 A CB 1.505 20.510 19.000 0.009 0.000 1.294 303 A HN 2.187 nan 8.150 nan 0.000 0.493 304 S N -0.876 114.830 115.700 0.011 0.000 2.634 304 S HA 0.749 5.223 4.470 0.006 0.000 0.296 304 S C -1.040 173.544 174.600 -0.027 0.000 1.104 304 S CA -0.591 57.608 58.200 -0.001 0.000 0.920 304 S CB 1.325 64.523 63.200 -0.004 0.000 1.111 304 S HN 1.535 nan 8.310 nan 0.000 0.493 305 L N 1.036 122.224 121.223 -0.058 0.000 2.365 305 L HA 0.727 5.070 4.340 0.006 0.000 0.273 305 L C -0.780 176.011 176.870 -0.132 0.000 1.000 305 L CA 0.066 54.834 54.840 -0.120 0.000 0.819 305 L CB 2.180 44.111 42.059 -0.213 0.000 1.284 305 L HN 0.862 nan 8.230 nan 0.000 0.418 306 T N 5.875 120.349 114.554 -0.134 0.000 2.758 306 T HA 0.562 4.916 4.350 0.006 0.000 0.285 306 T C -0.001 174.591 174.700 -0.180 0.000 0.981 306 T CA -0.314 61.708 62.100 -0.130 0.000 0.965 306 T CB 0.585 69.394 68.868 -0.097 0.000 0.927 306 T HN 0.445 nan 8.240 nan 0.000 0.448 307 L N 2.830 123.941 121.223 -0.188 0.000 2.416 307 L HA 0.774 5.118 4.340 0.006 0.000 0.263 307 L C 0.333 177.038 176.870 -0.275 0.000 1.065 307 L CA -1.197 53.506 54.840 -0.230 0.000 0.798 307 L CB 1.101 43.066 42.059 -0.157 0.000 1.267 307 L HN 0.510 nan 8.230 nan 0.000 0.467 308 R N 0.974 121.216 120.500 -0.431 0.000 2.522 308 R HA 0.395 4.738 4.340 0.006 0.000 0.273 308 R C -1.532 174.518 176.300 -0.416 0.000 1.133 308 R CA -0.692 55.135 56.100 -0.455 0.000 0.969 308 R CB 1.593 31.552 30.300 -0.568 0.000 1.235 308 R HN 0.618 nan 8.270 nan 0.000 0.433 309 R N 3.455 123.858 120.500 -0.162 0.000 2.483 309 R HA 0.385 4.729 4.340 0.006 0.000 0.303 309 R C 0.153 176.458 176.300 0.009 0.000 0.987 309 R CA 0.581 56.657 56.100 -0.040 0.000 0.881 309 R CB 1.552 31.825 30.300 -0.045 0.000 1.177 309 R HN 0.933 nan 8.270 nan 0.000 0.451 310 G N 3.320 112.172 108.800 0.085 0.000 2.646 310 G HA2 -0.415 3.549 3.960 0.006 0.000 0.324 310 G HA3 -0.415 3.549 3.960 0.006 0.000 0.324 310 G C 0.497 175.439 174.900 0.070 0.000 1.195 310 G CA 0.762 45.914 45.100 0.085 0.000 0.976 310 G HN 0.628 nan 8.290 nan 0.000 0.546 311 Q N 0.256 120.077 119.800 0.035 0.000 2.317 311 Q HA 0.183 4.526 4.340 0.006 0.000 0.220 311 Q C 0.576 176.575 176.000 -0.002 0.000 0.873 311 Q CA -0.227 55.591 55.803 0.025 0.000 0.936 311 Q CB 0.326 29.079 28.738 0.025 0.000 1.105 311 Q HN 0.552 nan 8.270 nan 0.000 0.520 312 E N 1.057 121.248 120.200 -0.015 0.000 2.410 312 E HA 0.153 4.506 4.350 0.006 0.000 0.255 312 E C -0.405 176.162 176.600 -0.055 0.000 1.194 312 E CA 0.367 56.748 56.400 -0.031 0.000 0.955 312 E CB 0.577 30.258 29.700 -0.033 0.000 0.988 312 E HN 0.016 nan 8.360 nan 0.000 0.461 313 R N 0.992 121.458 120.500 -0.056 0.000 2.659 313 R HA 0.215 4.558 4.340 0.006 0.000 0.290 313 R C -0.292 175.970 176.300 -0.063 0.000 1.253 313 R CA -0.297 55.758 56.100 -0.076 0.000 1.010 313 R CB 1.003 31.265 30.300 -0.062 0.000 1.236 313 R HN 0.382 nan 8.270 nan 0.000 0.413 314 R N 1.148 121.605 120.500 -0.071 0.000 2.527 314 R HA 0.487 4.831 4.340 0.006 0.000 0.236 314 R C -0.120 176.146 176.300 -0.057 0.000 1.257 314 R CA -0.613 55.456 56.100 -0.052 0.000 1.088 314 R CB 0.633 30.907 30.300 -0.043 0.000 1.396 314 R HN 0.380 nan 8.270 nan 0.000 0.571 315 R N 1.073 121.547 120.500 -0.045 0.000 2.660 315 R HA 0.059 4.403 4.340 0.006 0.000 0.249 315 R C -1.192 175.091 176.300 -0.028 0.000 1.018 315 R CA -0.111 55.961 56.100 -0.047 0.000 0.824 315 R CB 0.184 30.459 30.300 -0.042 0.000 1.444 315 R HN 0.630 nan 8.270 nan 0.000 0.327 316 M N 0.926 120.511 119.600 -0.025 0.000 2.649 316 M HA 0.719 5.202 4.480 0.006 0.000 0.294 316 M C -2.556 173.746 176.300 0.003 0.000 1.206 316 M CA -2.186 53.115 55.300 0.001 0.000 0.928 316 M CB 0.914 33.530 32.600 0.027 0.000 1.571 316 M HN -0.004 nan 8.290 nan 0.000 0.501 317 P HA 0.158 nan 4.420 nan 0.000 0.275 317 P C 0.634 177.975 177.300 0.069 0.000 1.227 317 P CA -0.385 62.739 63.100 0.040 0.000 0.781 317 P CB 0.583 32.312 31.700 0.048 0.000 0.906 318 L N 3.637 124.909 121.223 0.081 0.000 1.990 318 L HA -0.252 4.091 4.340 0.006 0.000 0.213 318 L C 2.228 179.266 176.870 0.280 0.000 1.072 318 L CA 2.004 56.931 54.840 0.145 0.000 0.755 318 L CB -1.100 41.054 42.059 0.158 0.000 0.889 318 L HN 0.471 nan 8.230 nan 0.000 0.432 319 E N -0.842 119.516 120.200 0.262 0.000 2.233 319 E HA -0.319 4.035 4.350 0.006 0.000 0.199 319 E C 1.387 178.190 176.600 0.339 0.000 1.004 319 E CA 2.060 58.660 56.400 0.333 0.000 0.819 319 E CB -1.010 28.813 29.700 0.205 0.000 0.738 319 E HN 0.626 nan 8.360 nan 0.000 0.478 320 D N -0.373 120.158 120.400 0.217 0.000 2.378 320 D HA -0.024 4.620 4.640 0.006 0.000 0.227 320 D C 0.957 177.346 176.300 0.148 0.000 1.012 320 D CA 0.275 54.371 54.000 0.159 0.000 0.905 320 D CB -0.300 40.564 40.800 0.107 0.000 0.895 320 D HN 0.179 nan 8.370 nan 0.000 0.532 321 F N 0.029 119.925 119.950 -0.089 0.000 2.615 321 F HA 0.220 4.750 4.527 0.006 0.000 0.297 321 F C -0.268 175.266 175.800 -0.443 0.000 1.124 321 F CA -0.049 57.740 58.000 -0.353 0.000 1.451 321 F CB 0.052 38.674 39.000 -0.631 0.000 1.103 321 F HN -0.254 nan 8.300 nan 0.000 0.569 322 F N 1.281 121.231 119.950 0.001 0.000 2.361 322 F HA 0.315 4.846 4.527 0.006 0.000 0.364 322 F C 0.692 176.471 175.800 -0.035 0.000 1.117 322 F CA -0.594 57.361 58.000 -0.076 0.000 1.071 322 F CB 0.985 40.013 39.000 0.047 0.000 1.188 322 F HN -0.215 nan 8.300 nan 0.000 0.464 323 L N 1.096 122.350 121.223 0.052 0.000 2.194 323 L HA 0.281 4.624 4.340 0.006 0.000 0.197 323 L C 0.397 177.316 176.870 0.081 0.000 1.106 323 L CA 0.628 55.496 54.840 0.047 0.000 0.785 323 L CB 0.030 42.079 42.059 -0.016 0.000 0.960 323 L HN 0.470 nan 8.230 nan 0.000 0.465 324 E N -1.294 118.948 120.200 0.072 0.000 2.393 324 E HA 0.207 4.561 4.350 0.006 0.000 0.273 324 E C -1.559 175.128 176.600 0.145 0.000 0.918 324 E CA -0.970 55.494 56.400 0.106 0.000 0.773 324 E CB 2.172 31.916 29.700 0.074 0.000 1.275 324 E HN -0.033 nan 8.360 nan 0.000 0.451 325 Y N 2.821 123.149 120.300 0.046 0.000 2.996 325 Y HA -0.230 4.323 4.550 0.006 0.000 0.347 325 Y C 0.678 176.601 175.900 0.038 0.000 1.276 325 Y CA 0.801 58.928 58.100 0.045 0.000 1.601 325 Y CB 0.033 38.513 38.460 0.033 0.000 1.193 325 Y HN 0.605 nan 8.280 nan 0.000 0.582 326 R N 1.827 122.098 120.500 -0.382 0.000 3.776 326 R HA -0.224 4.119 4.340 0.006 0.000 0.312 326 R C -0.822 175.363 176.300 -0.191 0.000 1.181 326 R CA 1.139 56.977 56.100 -0.435 0.000 0.836 326 R CB -1.437 28.441 30.300 -0.703 0.000 1.324 326 R HN 0.654 nan 8.270 nan 0.000 0.501 327 K N 0.702 121.042 120.400 -0.101 0.000 2.587 327 K HA 0.304 4.627 4.320 0.006 0.000 0.256 327 K C -1.353 175.165 176.600 -0.137 0.000 0.974 327 K CA -0.396 55.835 56.287 -0.094 0.000 0.855 327 K CB 1.403 33.865 32.500 -0.063 0.000 1.292 327 K HN 0.008 nan 8.250 nan 0.000 0.444 328 Q N 1.068 120.729 119.800 -0.232 0.000 2.445 328 Q HA 0.354 4.698 4.340 0.006 0.000 0.281 328 Q C -1.235 174.525 176.000 -0.400 0.000 1.101 328 Q CA -0.856 54.639 55.803 -0.514 0.000 0.833 328 Q CB 1.589 29.765 28.738 -0.937 0.000 1.416 328 Q HN 0.535 nan 8.270 nan 0.000 0.451 329 D N 1.165 121.266 120.400 -0.499 0.000 2.671 329 D HA 0.088 4.731 4.640 0.006 0.000 0.228 329 D C -0.957 175.368 176.300 0.042 0.000 1.102 329 D CA 0.096 54.019 54.000 -0.128 0.000 1.044 329 D CB -0.070 40.735 40.800 0.008 0.000 1.113 329 D HN 0.256 nan 8.370 nan 0.000 0.480 330 R N 1.679 122.186 120.500 0.012 0.000 2.513 330 R HA 0.374 4.718 4.340 0.006 0.000 0.301 330 R C -0.417 175.919 176.300 0.059 0.000 0.968 330 R CA -0.815 55.356 56.100 0.119 0.000 0.872 330 R CB 1.068 31.472 30.300 0.172 0.000 1.177 330 R HN 0.019 nan 8.270 nan 0.000 0.444 331 R N 4.257 124.788 120.500 0.051 0.000 2.457 331 R HA 0.333 4.676 4.340 0.006 0.000 0.284 331 R C -2.378 173.913 176.300 -0.015 0.000 1.024 331 R CA -2.307 53.797 56.100 0.007 0.000 1.025 331 R CB 0.686 30.981 30.300 -0.009 0.000 1.063 331 R HN 0.489 nan 8.270 nan 0.000 0.493 332 P HA -0.156 nan 4.420 nan 0.000 0.257 332 P C 0.786 177.964 177.300 -0.202 0.000 1.144 332 P CA 1.578 64.614 63.100 -0.108 0.000 0.761 332 P CB 0.023 31.664 31.700 -0.097 0.000 0.734 333 G N 1.973 110.516 108.800 -0.427 0.000 2.184 333 G HA2 -0.297 3.667 3.960 0.006 0.000 0.264 333 G HA3 -0.297 3.667 3.960 0.006 0.000 0.264 333 G C 0.146 174.860 174.900 -0.310 0.000 0.975 333 G CA 0.084 44.749 45.100 -0.725 0.000 0.642 333 G HN 0.608 nan 8.290 nan 0.000 0.536 334 E N 0.017 120.187 120.200 -0.049 0.000 2.266 334 E HA 0.633 4.987 4.350 0.006 0.000 0.277 334 E C 0.115 176.954 176.600 0.399 0.000 1.018 334 E CA -1.011 55.455 56.400 0.110 0.000 0.840 334 E CB 0.421 30.148 29.700 0.046 0.000 1.082 334 E HN 0.530 nan 8.360 nan 0.000 0.395 335 F N 1.189 121.300 119.950 0.268 0.000 2.620 335 F HA 0.575 5.106 4.527 0.006 0.000 0.320 335 F C -1.300 174.557 175.800 0.094 0.000 1.069 335 F CA -1.307 56.840 58.000 0.244 0.000 0.953 335 F CB 0.522 39.684 39.000 0.271 0.000 1.322 335 F HN 0.074 nan 8.300 nan 0.000 0.479 336 V N 1.835 121.917 119.914 0.280 0.000 2.488 336 V HA 0.153 4.277 4.120 0.006 0.000 0.277 336 V C 0.644 176.817 176.094 0.132 0.000 1.046 336 V CA 0.369 62.692 62.300 0.040 0.000 0.986 336 V CB 0.894 32.718 31.823 0.001 0.000 0.989 336 V HN 1.029 nan 8.190 nan 0.000 0.475 337 E N 4.012 124.193 120.200 -0.031 0.000 2.399 337 E HA 0.184 4.538 4.350 0.006 0.000 0.205 337 E C 0.505 177.120 176.600 0.025 0.000 0.906 337 E CA 0.653 57.086 56.400 0.054 0.000 0.998 337 E CB 0.776 30.445 29.700 -0.051 0.000 1.002 337 E HN 0.790 nan 8.360 nan 0.000 0.501 338 S N -0.933 114.747 115.700 -0.034 0.000 2.645 338 S HA 0.451 4.924 4.470 0.006 0.000 0.268 338 S C -1.030 173.534 174.600 -0.059 0.000 1.110 338 S CA -0.468 57.710 58.200 -0.036 0.000 0.823 338 S CB 1.110 64.294 63.200 -0.027 0.000 1.091 338 S HN 0.408 nan 8.310 nan 0.000 0.466 339 V N -1.168 118.718 119.914 -0.048 0.000 3.001 339 V HA 0.947 5.071 4.120 0.006 0.000 0.314 339 V C -0.532 175.549 176.094 -0.022 0.000 1.099 339 V CA -0.669 61.605 62.300 -0.043 0.000 0.989 339 V CB 1.457 33.259 31.823 -0.035 0.000 1.040 339 V HN 1.050 nan 8.190 nan 0.000 0.434 340 T N 3.983 118.533 114.554 -0.007 0.000 2.812 340 T HA 0.732 5.085 4.350 0.006 0.000 0.282 340 T C -0.490 174.238 174.700 0.047 0.000 0.990 340 T CA -0.330 61.781 62.100 0.020 0.000 0.960 340 T CB 1.129 70.002 68.868 0.009 0.000 0.948 340 T HN 0.654 nan 8.240 nan 0.000 0.438 341 L N 4.623 125.910 121.223 0.107 0.000 2.331 341 L HA 0.577 4.921 4.340 0.006 0.000 0.275 341 L C -2.070 174.919 176.870 0.199 0.000 1.022 341 L CA -2.704 52.221 54.840 0.142 0.000 0.812 341 L CB 1.299 43.470 42.059 0.186 0.000 1.257 341 L HN 0.325 nan 8.230 nan 0.000 0.435 342 P HA 0.022 nan 4.420 nan 0.000 0.271 342 P C -0.296 177.159 177.300 0.259 0.000 1.238 342 P CA -0.295 62.897 63.100 0.154 0.000 0.794 342 P CB 0.978 32.761 31.700 0.138 0.000 0.959 343 K N -0.662 119.799 120.400 0.102 0.000 2.296 343 K HA 0.057 4.380 4.320 0.006 0.000 0.200 343 K C 1.139 177.808 176.600 0.115 0.000 1.048 343 K CA 0.897 57.225 56.287 0.069 0.000 0.966 343 K CB 0.084 32.530 32.500 -0.090 0.000 0.754 343 K HN 0.581 nan 8.250 nan 0.000 0.466 344 S N -1.505 114.270 115.700 0.125 0.000 2.587 344 S HA 0.628 5.101 4.470 0.006 0.000 0.269 344 S C -1.903 172.791 174.600 0.158 0.000 1.154 344 S CA -0.290 57.957 58.200 0.078 0.000 0.824 344 S CB 2.043 65.242 63.200 -0.002 0.000 1.118 344 S HN 0.048 nan 8.310 nan 0.000 0.462 345 A N 2.358 125.265 122.820 0.144 0.000 2.881 345 A HA 0.569 4.893 4.320 0.006 0.000 0.265 345 A C -2.719 174.922 177.584 0.095 0.000 1.297 345 A CA -0.608 51.505 52.037 0.127 0.000 0.989 345 A CB 0.142 19.241 19.000 0.164 0.000 1.421 345 A HN 0.539 nan 8.150 nan 0.000 0.688 346 P HA -0.015 nan 4.420 nan 0.000 0.228 346 P C 1.537 178.852 177.300 0.026 0.000 1.151 346 P CA 1.838 64.953 63.100 0.025 0.000 0.770 346 P CB 0.303 32.004 31.700 0.001 0.000 0.786 347 G N -0.971 107.855 108.800 0.043 0.000 2.683 347 G HA2 0.005 3.969 3.960 0.006 0.000 0.213 347 G HA3 0.005 3.969 3.960 0.006 0.000 0.213 347 G C 0.412 175.389 174.900 0.128 0.000 1.142 347 G CA -0.090 45.051 45.100 0.069 0.000 0.793 347 G HN 0.187 nan 8.290 nan 0.000 0.534 348 L N 0.705 121.982 121.223 0.091 0.000 2.506 348 L HA 0.491 4.835 4.340 0.006 0.000 0.281 348 L C 0.148 177.055 176.870 0.061 0.000 1.228 348 L CA 0.120 55.006 54.840 0.076 0.000 0.850 348 L CB 0.549 42.633 42.059 0.042 0.000 1.110 348 L HN 0.144 nan 8.230 nan 0.000 0.496 349 R N 2.503 123.023 120.500 0.033 0.000 2.584 349 R HA 0.569 4.912 4.340 0.006 0.000 0.276 349 R C -1.765 174.326 176.300 -0.350 0.000 1.046 349 R CA -0.288 55.747 56.100 -0.108 0.000 0.906 349 R CB 1.354 31.631 30.300 -0.038 0.000 1.215 349 R HN 0.738 nan 8.270 nan 0.000 0.449 350 C N 3.794 122.870 119.300 -0.373 0.000 2.408 350 C HA 0.562 5.025 4.460 0.006 0.000 0.321 350 C C -1.127 173.747 174.990 -0.194 0.000 1.245 350 C CA -0.755 58.070 59.018 -0.321 0.000 1.523 350 C CB 0.563 28.248 27.740 -0.092 0.000 2.178 350 C HN 0.760 nan 8.230 nan 0.000 0.488 351 Y N 1.553 121.883 120.300 0.050 0.000 2.341 351 Y HA 0.484 5.038 4.550 0.006 0.000 0.338 351 Y C 0.252 176.191 175.900 0.065 0.000 0.965 351 Y CA -0.748 57.392 58.100 0.066 0.000 1.108 351 Y CB 1.332 39.836 38.460 0.075 0.000 1.180 351 Y HN 0.547 nan 8.280 nan 0.000 0.458 352 K N 3.734 124.283 120.400 0.248 0.000 2.182 352 K HA 0.613 4.936 4.320 0.006 0.000 0.262 352 K C -1.842 174.856 176.600 0.163 0.000 0.957 352 K CA -0.874 55.514 56.287 0.170 0.000 0.842 352 K CB 1.405 33.995 32.500 0.150 0.000 1.099 352 K HN 0.635 nan 8.250 nan 0.000 0.438 353 L N 3.271 124.562 121.223 0.114 0.000 2.404 353 L HA 0.463 4.806 4.340 0.006 0.000 0.272 353 L C -1.266 175.641 176.870 0.062 0.000 0.980 353 L CA 0.156 55.049 54.840 0.089 0.000 0.836 353 L CB 1.735 43.827 42.059 0.056 0.000 1.238 353 L HN 0.840 nan 8.230 nan 0.000 0.408 354 S N 2.782 118.499 115.700 0.029 0.000 2.903 354 S HA 0.512 4.986 4.470 0.006 0.000 0.314 354 S C 0.462 175.026 174.600 -0.060 0.000 1.177 354 S CA -0.899 57.301 58.200 0.000 0.000 0.859 354 S CB 1.426 64.624 63.200 -0.005 0.000 1.265 354 S HN 0.526 nan 8.310 nan 0.000 0.584 355 K N -0.086 120.274 120.400 -0.067 0.000 2.116 355 K HA 0.140 4.464 4.320 0.006 0.000 0.203 355 K C 0.796 177.295 176.600 -0.168 0.000 1.052 355 K CA 0.679 56.905 56.287 -0.102 0.000 0.952 355 K CB 0.118 32.575 32.500 -0.073 0.000 0.729 355 K HN 0.458 nan 8.250 nan 0.000 0.446 356 R N -0.726 119.682 120.500 -0.153 0.000 2.750 356 R HA 0.162 4.505 4.340 0.006 0.000 0.281 356 R C 0.265 176.463 176.300 -0.171 0.000 0.972 356 R CA -0.415 55.573 56.100 -0.188 0.000 0.912 356 R CB 0.767 31.029 30.300 -0.063 0.000 1.187 356 R HN -0.139 nan 8.270 nan 0.000 0.464 357 F N 0.537 120.501 119.950 0.024 0.000 2.051 357 F HA -0.131 4.399 4.527 0.006 0.000 0.296 357 F C 0.758 176.570 175.800 0.020 0.000 1.122 357 F CA 1.027 59.042 58.000 0.024 0.000 1.201 357 F CB 0.077 39.090 39.000 0.022 0.000 0.978 357 F HN 0.428 nan 8.300 nan 0.000 0.472 358 D N 0.046 120.569 120.400 0.206 0.000 2.253 358 D HA 0.114 4.757 4.640 0.006 0.000 0.249 358 D C -0.129 176.210 176.300 0.065 0.000 1.049 358 D CA -0.372 53.698 54.000 0.117 0.000 0.929 358 D CB 0.843 41.692 40.800 0.081 0.000 1.176 358 D HN 0.048 nan 8.370 nan 0.000 0.437 359 Q N 0.808 120.637 119.800 0.049 0.000 2.423 359 Q HA -0.254 4.090 4.340 0.006 0.000 0.368 359 Q C -1.428 174.577 176.000 0.008 0.000 1.371 359 Q CA 0.800 56.616 55.803 0.021 0.000 1.106 359 Q CB -0.617 28.131 28.738 0.017 0.000 1.263 359 Q HN 0.398 nan 8.270 nan 0.000 0.325 360 D N 0.790 121.189 120.400 -0.002 0.000 2.570 360 D HA 0.550 5.193 4.640 0.006 0.000 0.244 360 D C -0.720 175.560 176.300 -0.033 0.000 1.178 360 D CA -0.589 53.404 54.000 -0.012 0.000 0.881 360 D CB 1.235 42.034 40.800 -0.002 0.000 1.453 360 D HN 0.344 nan 8.370 nan 0.000 0.447 361 I N 0.922 121.473 120.570 -0.032 0.000 2.566 361 I HA 0.240 4.413 4.170 0.006 0.000 0.303 361 I C 0.287 176.391 176.117 -0.021 0.000 0.983 361 I CA -0.449 60.825 61.300 -0.044 0.000 1.235 361 I CB 1.520 39.499 38.000 -0.035 0.000 1.386 361 I HN 0.198 nan 8.210 nan 0.000 0.494 362 S N 4.015 119.704 115.700 -0.019 0.000 2.565 362 S HA 0.248 4.722 4.470 0.006 0.000 0.276 362 S C 0.872 175.476 174.600 0.008 0.000 1.326 362 S CA -0.488 57.715 58.200 0.006 0.000 1.045 362 S CB 1.680 64.889 63.200 0.014 0.000 0.918 362 S HN 0.757 nan 8.310 nan 0.000 0.505 363 A N 3.066 125.900 122.820 0.023 0.000 1.930 363 A HA 0.372 4.695 4.320 0.006 0.000 0.215 363 A C 0.510 178.085 177.584 -0.015 0.000 1.176 363 A CA 0.621 52.672 52.037 0.022 0.000 0.632 363 A CB 0.121 19.171 19.000 0.083 0.000 0.819 363 A HN 0.610 nan 8.150 nan 0.000 0.445 364 V N -1.425 118.485 119.914 -0.006 0.000 2.891 364 V HA 0.364 4.487 4.120 0.006 0.000 0.304 364 V C -1.278 174.852 176.094 0.060 0.000 1.171 364 V CA -0.841 61.453 62.300 -0.011 0.000 0.943 364 V CB 1.188 32.975 31.823 -0.060 0.000 1.037 364 V HN 0.328 nan 8.190 nan 0.000 0.427 365 C N 3.748 123.106 119.300 0.097 0.000 2.340 365 C HA 0.908 5.371 4.460 0.006 0.000 0.323 365 C C 0.516 175.576 174.990 0.116 0.000 1.260 365 C CA 0.152 59.232 59.018 0.103 0.000 1.464 365 C CB -0.030 27.746 27.740 0.060 0.000 2.156 365 C HN 1.206 nan 8.230 nan 0.000 0.476 366 G N 4.660 113.512 108.800 0.086 0.000 2.544 366 G HA2 0.612 4.575 3.960 0.006 0.000 0.313 366 G HA3 0.612 4.575 3.960 0.006 0.000 0.313 366 G C -0.979 173.745 174.900 -0.294 0.000 1.316 366 G CA -0.221 44.758 45.100 -0.202 0.000 0.944 366 G HN 0.930 nan 8.290 nan 0.000 0.489 367 C N 2.518 121.557 119.300 -0.434 0.000 2.345 367 C HA 0.735 5.198 4.460 0.006 0.000 0.323 367 C C -0.466 174.327 174.990 -0.328 0.000 1.276 367 C CA -0.635 58.185 59.018 -0.329 0.000 1.543 367 C CB 0.001 27.614 27.740 -0.212 0.000 2.211 367 C HN 0.592 nan 8.230 nan 0.000 0.493 368 L N 4.105 125.169 121.223 -0.266 0.000 2.386 368 L HA 0.621 4.964 4.340 0.006 0.000 0.271 368 L C -0.310 176.494 176.870 -0.110 0.000 0.993 368 L CA -0.110 54.557 54.840 -0.289 0.000 0.819 368 L CB 1.230 42.935 42.059 -0.589 0.000 1.294 368 L HN 0.554 nan 8.230 nan 0.000 0.414 369 N N 3.012 121.632 118.700 -0.133 0.000 2.519 369 N HA 0.612 5.356 4.740 0.006 0.000 0.286 369 N C -1.861 173.631 175.510 -0.031 0.000 1.079 369 N CA -0.251 52.802 53.050 0.006 0.000 0.878 369 N CB 1.376 39.858 38.487 -0.008 0.000 1.375 369 N HN 0.516 nan 8.380 nan 0.000 0.514 370 L N 1.978 123.227 121.223 0.044 0.000 2.365 370 L HA 0.587 4.931 4.340 0.006 0.000 0.273 370 L C -0.124 176.714 176.870 -0.053 0.000 1.000 370 L CA -0.737 54.082 54.840 -0.035 0.000 0.819 370 L CB 2.251 44.275 42.059 -0.058 0.000 1.284 370 L HN 0.393 nan 8.230 nan 0.000 0.418 371 T N 3.247 117.756 114.554 -0.074 0.000 2.888 371 T HA 0.689 5.042 4.350 0.006 0.000 0.284 371 T C -0.263 174.372 174.700 -0.108 0.000 1.017 371 T CA -0.558 61.497 62.100 -0.076 0.000 1.022 371 T CB 1.979 70.822 68.868 -0.043 0.000 1.013 371 T HN 0.281 nan 8.240 nan 0.000 0.465 372 L N 2.082 123.239 121.223 -0.110 0.000 2.362 372 L HA 0.596 4.939 4.340 0.006 0.000 0.271 372 L C -0.043 176.792 176.870 -0.058 0.000 1.002 372 L CA -1.179 53.595 54.840 -0.110 0.000 0.818 372 L CB 1.927 43.890 42.059 -0.160 0.000 1.298 372 L HN 0.388 nan 8.230 nan 0.000 0.420 373 K N 2.180 122.557 120.400 -0.038 0.000 2.457 373 K HA 0.382 4.706 4.320 0.006 0.000 0.226 373 K C 0.065 176.660 176.600 -0.009 0.000 1.114 373 K CA -0.278 55.997 56.287 -0.019 0.000 1.089 373 K CB 0.169 32.662 32.500 -0.012 0.000 1.739 373 K HN 0.699 nan 8.250 nan 0.000 0.473 374 G N 2.050 110.844 108.800 -0.010 0.000 2.612 374 G HA2 -0.280 3.683 3.960 0.006 0.000 0.196 374 G HA3 -0.280 3.683 3.960 0.006 0.000 0.196 374 G C 0.473 175.385 174.900 0.021 0.000 0.125 374 G CA 0.906 46.008 45.100 0.004 0.000 1.132 374 G HN 1.246 nan 8.290 nan 0.000 0.536 375 S N 0.378 116.104 115.700 0.043 0.000 2.879 375 S HA -0.301 4.172 4.470 0.006 0.000 0.280 375 S C 0.910 175.563 174.600 0.088 0.000 1.317 375 S CA 2.797 61.049 58.200 0.086 0.000 1.310 375 S CB -0.815 62.427 63.200 0.071 0.000 1.616 375 S HN 1.226 nan 8.310 nan 0.000 0.717 376 K N 0.528 120.954 120.400 0.044 0.000 2.207 376 K HA 0.564 4.888 4.320 0.006 0.000 0.255 376 K C -0.295 176.312 176.600 0.011 0.000 0.941 376 K CA -0.706 55.604 56.287 0.038 0.000 0.825 376 K CB 1.136 33.648 32.500 0.021 0.000 1.119 376 K HN 0.404 nan 8.250 nan 0.000 0.430 377 I N 4.377 124.961 120.570 0.023 0.000 2.311 377 I HA -0.036 4.138 4.170 0.006 0.000 0.297 377 I C 1.554 177.657 176.117 -0.023 0.000 1.131 377 I CA -0.026 61.269 61.300 -0.009 0.000 1.289 377 I CB 0.574 38.589 38.000 0.026 0.000 1.446 377 I HN 0.587 nan 8.210 nan 0.000 0.524 378 E N 3.851 124.028 120.200 -0.037 0.000 1.999 378 E HA -0.050 4.304 4.350 0.006 0.000 0.194 378 E C 0.540 177.121 176.600 -0.031 0.000 0.995 378 E CA 1.266 57.648 56.400 -0.030 0.000 0.825 378 E CB 0.207 29.888 29.700 -0.032 0.000 0.777 378 E HN 0.580 nan 8.360 nan 0.000 0.459 379 T N -1.104 113.428 114.554 -0.038 0.000 2.924 379 T HA 0.746 5.100 4.350 0.006 0.000 0.291 379 T C -0.652 174.020 174.700 -0.047 0.000 1.045 379 T CA -0.800 61.279 62.100 -0.035 0.000 1.015 379 T CB 2.189 71.042 68.868 -0.025 0.000 1.103 379 T HN 0.195 nan 8.240 nan 0.000 0.496 380 A N 2.124 124.916 122.820 -0.047 0.000 2.611 380 A HA 0.595 4.918 4.320 0.006 0.000 0.282 380 A C -0.409 177.148 177.584 -0.045 0.000 1.114 380 A CA -0.903 51.097 52.037 -0.063 0.000 0.800 380 A CB 0.834 19.781 19.000 -0.089 0.000 1.325 380 A HN 0.694 nan 8.150 nan 0.000 0.411 381 R N 2.111 122.586 120.500 -0.043 0.000 2.229 381 R HA 0.631 4.974 4.340 0.006 0.000 0.332 381 R C -1.195 175.075 176.300 -0.050 0.000 0.989 381 R CA -0.162 55.922 56.100 -0.026 0.000 0.842 381 R CB 1.224 31.513 30.300 -0.018 0.000 1.119 381 R HN 0.643 nan 8.270 nan 0.000 0.456 382 I N 2.258 122.820 120.570 -0.014 0.000 2.500 382 I HA 0.400 4.574 4.170 0.006 0.000 0.286 382 I C -0.669 175.432 176.117 -0.027 0.000 1.063 382 I CA -0.550 60.724 61.300 -0.043 0.000 1.062 382 I CB 2.027 40.081 38.000 0.089 0.000 1.223 382 I HN 0.625 nan 8.210 nan 0.000 0.435 383 A N 6.312 129.011 122.820 -0.202 0.000 2.435 383 A HA 0.926 5.249 4.320 0.006 0.000 0.304 383 A C -1.551 175.811 177.584 -0.371 0.000 1.064 383 A CA -0.357 51.613 52.037 -0.112 0.000 0.727 383 A CB 1.323 20.296 19.000 -0.046 0.000 1.284 383 A HN 0.529 nan 8.150 nan 0.000 0.415 384 F N 0.267 120.241 119.950 0.039 0.000 2.569 384 F HA 0.614 5.144 4.527 0.006 0.000 0.312 384 F C 0.756 176.496 175.800 -0.100 0.000 1.109 384 F CA -0.262 57.682 58.000 -0.094 0.000 0.919 384 F CB 2.825 41.623 39.000 -0.337 0.000 1.211 384 F HN 0.811 nan 8.300 nan 0.000 0.446 385 G N 0.047 108.910 108.800 0.104 0.000 2.417 385 G HA2 0.484 4.447 3.960 0.006 0.000 0.334 385 G HA3 0.484 4.447 3.960 0.006 0.000 0.334 385 G C 0.576 175.474 174.900 -0.004 0.000 1.150 385 G CA -0.298 44.817 45.100 0.026 0.000 0.923 385 G HN 1.309 nan 8.290 nan 0.000 0.485 386 G N 0.318 109.099 108.800 -0.033 0.000 2.179 386 G HA2 -0.265 3.699 3.960 0.006 0.000 0.260 386 G HA3 -0.265 3.699 3.960 0.006 0.000 0.260 386 G C 0.977 175.806 174.900 -0.120 0.000 0.977 386 G CA 0.795 45.859 45.100 -0.060 0.000 0.641 386 G HN 0.582 nan 8.290 nan 0.000 0.533 387 M N 0.054 119.544 119.600 -0.184 0.000 2.405 387 M HA 0.618 5.102 4.480 0.006 0.000 0.292 387 M C 0.668 176.931 176.300 -0.063 0.000 1.111 387 M CA 0.941 56.075 55.300 -0.277 0.000 0.979 387 M CB 0.369 32.499 32.600 -0.783 0.000 1.426 387 M HN 1.065 nan 8.290 nan 0.000 0.509 388 A N -0.817 122.005 122.820 0.003 0.000 2.540 388 A HA 0.651 4.974 4.320 0.006 0.000 0.291 388 A C 0.697 178.290 177.584 0.015 0.000 1.083 388 A CA -0.115 51.963 52.037 0.068 0.000 0.650 388 A CB -0.309 18.817 19.000 0.209 0.000 1.292 388 A HN 0.267 nan 8.150 nan 0.000 0.435 389 G N -1.070 107.739 108.800 0.016 0.000 2.708 389 G HA2 0.387 4.350 3.960 0.006 0.000 0.210 389 G HA3 0.387 4.350 3.960 0.006 0.000 0.210 389 G C 0.459 175.445 174.900 0.144 0.000 1.141 389 G CA 1.491 46.603 45.100 0.020 0.000 0.788 389 G HN 1.834 nan 8.290 nan 0.000 0.531 390 V N -0.873 119.100 119.914 0.099 0.000 3.204 390 V HA 0.584 4.707 4.120 0.006 0.000 0.298 390 V C -2.705 173.396 176.094 0.012 0.000 1.328 390 V CA -2.079 60.260 62.300 0.066 0.000 1.035 390 V CB 2.798 34.696 31.823 0.125 0.000 1.095 390 V HN -0.059 nan 8.190 nan 0.000 0.442 391 P HA 0.454 nan 4.420 nan 0.000 0.276 391 P C -1.737 175.588 177.300 0.041 0.000 1.230 391 P CA -0.078 62.964 63.100 -0.097 0.000 0.776 391 P CB 0.423 31.924 31.700 -0.331 0.000 0.888 392 K N 1.489 122.004 120.400 0.190 0.000 2.556 392 K HA 0.541 4.864 4.320 0.006 0.000 0.274 392 K C -0.689 176.079 176.600 0.279 0.000 0.966 392 K CA -1.135 55.282 56.287 0.217 0.000 0.865 392 K CB 1.786 34.403 32.500 0.196 0.000 1.444 392 K HN 0.133 nan 8.250 nan 0.000 0.433 393 R N 0.425 121.037 120.500 0.187 0.000 2.583 393 R HA 0.416 4.759 4.340 0.006 0.000 0.268 393 R C -0.204 176.216 176.300 0.200 0.000 1.101 393 R CA -0.393 55.821 56.100 0.190 0.000 1.180 393 R CB 1.069 31.436 30.300 0.111 0.000 1.128 393 R HN 0.738 nan 8.270 nan 0.000 0.568 394 A N 1.159 124.132 122.820 0.254 0.000 3.173 394 A HA 0.384 4.707 4.320 0.006 0.000 0.304 394 A C 1.140 178.810 177.584 0.143 0.000 1.318 394 A CA -0.043 52.120 52.037 0.210 0.000 1.069 394 A CB -0.053 19.263 19.000 0.526 0.000 1.147 394 A HN 0.861 nan 8.150 nan 0.000 0.547 395 A N 1.506 124.350 122.820 0.040 0.000 1.881 395 A HA -0.059 4.265 4.320 0.006 0.000 0.219 395 A C 2.488 180.100 177.584 0.047 0.000 1.215 395 A CA 2.514 54.571 52.037 0.034 0.000 0.648 395 A CB -1.050 17.951 19.000 0.001 0.000 0.832 395 A HN 1.545 nan 8.150 nan 0.000 0.455 396 A N -1.786 121.057 122.820 0.038 0.000 1.917 396 A HA -0.107 4.216 4.320 0.006 0.000 0.219 396 A C 2.089 179.751 177.584 0.130 0.000 1.182 396 A CA 1.967 54.040 52.037 0.061 0.000 0.633 396 A CB -0.713 18.315 19.000 0.046 0.000 0.819 396 A HN 0.776 nan 8.150 nan 0.000 0.448 397 F N 0.653 120.616 119.950 0.021 0.000 2.128 397 F HA -0.059 4.472 4.527 0.006 0.000 0.295 397 F C 2.164 177.992 175.800 0.046 0.000 1.100 397 F CA 1.841 59.873 58.000 0.052 0.000 1.260 397 F CB -0.510 38.552 39.000 0.103 0.000 1.009 397 F HN 0.367 nan 8.300 nan 0.000 0.476 398 E N 0.365 120.568 120.200 0.004 0.000 2.033 398 E HA -0.297 4.056 4.350 0.006 0.000 0.199 398 E C 2.379 178.909 176.600 -0.117 0.000 1.011 398 E CA 1.412 57.753 56.400 -0.099 0.000 0.815 398 E CB -0.627 29.072 29.700 -0.002 0.000 0.755 398 E HN 0.474 nan 8.360 nan 0.000 0.451 399 A N 1.548 124.339 122.820 -0.049 0.000 1.869 399 A HA -0.232 4.092 4.320 0.006 0.000 0.218 399 A C 2.375 179.922 177.584 -0.062 0.000 1.203 399 A CA 2.206 54.219 52.037 -0.040 0.000 0.638 399 A CB -0.971 18.021 19.000 -0.013 0.000 0.831 399 A HN 0.337 nan 8.150 nan 0.000 0.450 400 A N -1.944 120.835 122.820 -0.068 0.000 2.259 400 A HA 0.178 4.502 4.320 0.006 0.000 0.212 400 A C 1.814 179.334 177.584 -0.108 0.000 1.178 400 A CA 1.397 53.397 52.037 -0.061 0.000 0.734 400 A CB -0.354 18.630 19.000 -0.027 0.000 0.774 400 A HN 0.465 nan 8.150 nan 0.000 0.481 401 L N -0.715 120.408 121.223 -0.165 0.000 2.357 401 L HA 0.368 4.711 4.340 0.006 0.000 0.211 401 L C 0.747 177.565 176.870 -0.085 0.000 1.075 401 L CA 0.425 55.156 54.840 -0.182 0.000 0.830 401 L CB -0.212 41.636 42.059 -0.351 0.000 0.996 401 L HN 0.330 nan 8.230 nan 0.000 0.467 402 I N -0.159 120.370 120.570 -0.070 0.000 2.752 402 I HA 0.233 4.407 4.170 0.006 0.000 0.287 402 I C 1.657 177.762 176.117 -0.019 0.000 1.188 402 I CA 0.940 62.218 61.300 -0.037 0.000 1.427 402 I CB -0.048 37.932 38.000 -0.033 0.000 1.365 402 I HN 0.421 nan 8.210 nan 0.000 0.585 403 G N 3.411 112.207 108.800 -0.007 0.000 2.320 403 G HA2 -0.217 3.747 3.960 0.006 0.000 0.242 403 G HA3 -0.217 3.747 3.960 0.006 0.000 0.242 403 G C 0.388 175.296 174.900 0.013 0.000 1.033 403 G CA -0.339 44.762 45.100 0.002 0.000 0.620 403 G HN 0.597 nan 8.290 nan 0.000 0.517 404 Q N 0.960 120.769 119.800 0.016 0.000 2.396 404 Q HA 0.364 4.708 4.340 0.006 0.000 0.221 404 Q C -0.514 175.522 176.000 0.059 0.000 1.025 404 Q CA -0.275 55.545 55.803 0.029 0.000 0.946 404 Q CB 0.562 29.313 28.738 0.020 0.000 1.224 404 Q HN 0.365 nan 8.270 nan 0.000 0.539 405 D N 0.701 121.140 120.400 0.065 0.000 2.302 405 D HA 0.096 4.740 4.640 0.006 0.000 0.248 405 D C -0.744 175.648 176.300 0.153 0.000 1.094 405 D CA -0.106 53.953 54.000 0.098 0.000 0.897 405 D CB 0.403 41.244 40.800 0.068 0.000 1.200 405 D HN 0.285 nan 8.370 nan 0.000 0.429 406 F N 3.795 123.761 119.950 0.026 0.000 2.652 406 F HA 0.191 4.721 4.527 0.006 0.000 0.352 406 F C 0.414 176.245 175.800 0.050 0.000 1.259 406 F CA -0.080 57.947 58.000 0.045 0.000 1.249 406 F CB -0.276 38.757 39.000 0.055 0.000 1.628 406 F HN 0.038 nan 8.300 nan 0.000 0.654 407 R N 2.271 122.677 120.500 -0.156 0.000 2.888 407 R HA 0.186 4.530 4.340 0.006 0.000 0.266 407 R C 1.166 177.350 176.300 -0.193 0.000 1.020 407 R CA -0.650 55.353 56.100 -0.162 0.000 0.963 407 R CB 1.720 31.992 30.300 -0.046 0.000 1.197 407 R HN 0.547 nan 8.270 nan 0.000 0.481 408 E N 0.830 120.944 120.200 -0.144 0.000 2.051 408 E HA -0.243 4.110 4.350 0.006 0.000 0.192 408 E C 0.833 177.411 176.600 -0.037 0.000 0.991 408 E CA 2.328 58.673 56.400 -0.091 0.000 0.799 408 E CB 0.019 29.685 29.700 -0.058 0.000 0.748 408 E HN 0.654 nan 8.360 nan 0.000 0.449 409 D N 0.092 120.478 120.400 -0.023 0.000 2.221 409 D HA -0.217 4.426 4.640 0.006 0.000 0.204 409 D C 2.026 178.333 176.300 0.012 0.000 0.982 409 D CA 2.016 56.016 54.000 0.000 0.000 0.857 409 D CB -1.168 39.633 40.800 0.003 0.000 0.934 409 D HN 0.412 nan 8.370 nan 0.000 0.475 410 T N -1.463 113.093 114.554 0.003 0.000 2.904 410 T HA -0.020 4.333 4.350 0.006 0.000 0.267 410 T C 2.092 176.816 174.700 0.040 0.000 1.059 410 T CA 0.487 62.598 62.100 0.019 0.000 1.137 410 T CB -0.385 68.494 68.868 0.017 0.000 0.879 410 T HN 0.131 nan 8.240 nan 0.000 0.467 411 I N 2.207 122.801 120.570 0.039 0.000 2.252 411 I HA -0.023 4.150 4.170 0.006 0.000 0.245 411 I C 3.234 179.441 176.117 0.150 0.000 1.102 411 I CA 1.257 62.625 61.300 0.113 0.000 1.385 411 I CB -1.576 36.485 38.000 0.101 0.000 1.064 411 I HN 0.364 nan 8.210 nan 0.000 0.414 412 A N 1.261 124.133 122.820 0.086 0.000 1.917 412 A HA -0.201 4.123 4.320 0.006 0.000 0.219 412 A C 2.438 180.072 177.584 0.084 0.000 1.182 412 A CA 2.243 54.324 52.037 0.073 0.000 0.633 412 A CB -0.714 18.311 19.000 0.041 0.000 0.819 412 A HN 0.459 nan 8.150 nan 0.000 0.448 413 A N -1.344 121.523 122.820 0.079 0.000 2.167 413 A HA 0.465 4.789 4.320 0.006 0.000 0.214 413 A C 1.993 179.638 177.584 0.102 0.000 1.151 413 A CA 1.318 53.398 52.037 0.071 0.000 0.735 413 A CB -0.436 18.594 19.000 0.050 0.000 0.802 413 A HN 1.039 nan 8.150 nan 0.000 0.467 414 A N -0.803 122.117 122.820 0.167 0.000 2.303 414 A HA 0.404 4.728 4.320 0.006 0.000 0.217 414 A C 1.725 179.514 177.584 0.340 0.000 1.205 414 A CA 0.004 52.186 52.037 0.242 0.000 0.875 414 A CB -0.317 18.818 19.000 0.225 0.000 0.910 414 A HN 0.382 nan 8.150 nan 0.000 0.501 415 L N 0.003 121.363 121.223 0.228 0.000 2.021 415 L HA -0.176 4.168 4.340 0.006 0.000 0.215 415 L C -0.571 176.308 176.870 0.015 0.000 1.074 415 L CA 1.814 56.694 54.840 0.066 0.000 0.760 415 L CB -1.514 40.558 42.059 0.021 0.000 0.889 415 L HN 0.223 nan 8.230 nan 0.000 0.433 416 P HA -0.163 nan 4.420 nan 0.000 0.221 416 P C 1.764 179.087 177.300 0.038 0.000 1.145 416 P CA 1.163 64.278 63.100 0.025 0.000 0.795 416 P CB 0.016 31.735 31.700 0.033 0.000 0.775 417 L N -1.686 119.597 121.223 0.101 0.000 2.191 417 L HA -0.161 4.183 4.340 0.006 0.000 0.212 417 L C 2.290 179.202 176.870 0.071 0.000 1.103 417 L CA 1.061 55.975 54.840 0.123 0.000 0.769 417 L CB -0.885 41.311 42.059 0.228 0.000 0.908 417 L HN -0.006 nan 8.230 nan 0.000 0.438 418 L N -0.356 120.859 121.223 -0.014 0.000 2.131 418 L HA -0.201 4.142 4.340 0.006 0.000 0.210 418 L C 2.762 179.641 176.870 0.015 0.000 1.092 418 L CA 1.055 55.868 54.840 -0.044 0.000 0.759 418 L CB -0.634 41.291 42.059 -0.223 0.000 0.903 418 L HN 0.271 nan 8.230 nan 0.000 0.435 419 A N -1.040 121.772 122.820 -0.012 0.000 2.121 419 A HA -0.202 4.122 4.320 0.006 0.000 0.218 419 A C 2.180 179.761 177.584 -0.005 0.000 1.154 419 A CA 1.316 53.350 52.037 -0.004 0.000 0.679 419 A CB -0.228 18.764 19.000 -0.013 0.000 0.795 419 A HN 0.502 nan 8.150 nan 0.000 0.458 420 Q N -1.106 118.685 119.800 -0.015 0.000 2.324 420 Q HA -0.054 4.289 4.340 0.006 0.000 0.207 420 Q C 1.106 177.050 176.000 -0.093 0.000 0.928 420 Q CA 0.636 56.419 55.803 -0.033 0.000 0.890 420 Q CB 0.116 28.846 28.738 -0.014 0.000 1.001 420 Q HN 0.531 nan 8.270 nan 0.000 0.517 421 D N -0.176 120.138 120.400 -0.143 0.000 2.117 421 D HA -0.078 4.565 4.640 0.006 0.000 0.197 421 D C -0.180 175.712 176.300 -0.681 0.000 0.987 421 D CA 1.268 55.017 54.000 -0.418 0.000 0.829 421 D CB 0.241 40.761 40.800 -0.467 0.000 0.961 421 D HN 0.030 nan 8.370 nan 0.000 0.460 422 F N -1.211 118.696 119.950 -0.072 0.000 2.588 422 F HA 0.339 4.870 4.527 0.006 0.000 0.310 422 F C 0.078 175.822 175.800 -0.092 0.000 1.082 422 F CA -0.828 57.117 58.000 -0.092 0.000 0.929 422 F CB 2.304 41.207 39.000 -0.162 0.000 1.254 422 F HN -0.534 nan 8.300 nan 0.000 0.455 423 T N 2.960 117.592 114.554 0.129 0.000 3.150 423 T HA 0.392 4.745 4.350 0.006 0.000 0.383 423 T C -2.615 172.097 174.700 0.021 0.000 1.313 423 T CA -1.238 60.888 62.100 0.044 0.000 1.235 423 T CB 0.580 69.460 68.868 0.020 0.000 1.088 423 T HN 0.141 nan 8.240 nan 0.000 0.556 424 P HA 0.405 nan 4.420 nan 0.000 0.274 424 P C -0.398 176.875 177.300 -0.044 0.000 1.237 424 P CA -0.811 62.258 63.100 -0.051 0.000 0.793 424 P CB 0.649 32.288 31.700 -0.102 0.000 0.977 425 L N 0.383 121.575 121.223 -0.053 0.000 2.472 425 L HA 0.462 4.806 4.340 0.006 0.000 0.256 425 L C 0.590 177.439 176.870 -0.035 0.000 1.111 425 L CA -0.054 54.758 54.840 -0.047 0.000 0.800 425 L CB 0.394 42.414 42.059 -0.064 0.000 1.286 425 L HN 0.313 nan 8.230 nan 0.000 0.479 426 S N -0.279 115.404 115.700 -0.029 0.000 2.482 426 S HA 0.702 5.176 4.470 0.006 0.000 0.303 426 S C -1.211 173.378 174.600 -0.019 0.000 1.091 426 S CA -0.600 57.590 58.200 -0.018 0.000 1.057 426 S CB 1.774 64.966 63.200 -0.013 0.000 1.031 426 S HN 0.694 nan 8.310 nan 0.000 0.485 427 D N 1.012 121.404 120.400 -0.013 0.000 2.838 427 D HA 0.136 4.779 4.640 0.006 0.000 0.334 427 D C 1.105 177.397 176.300 -0.013 0.000 1.315 427 D CA -0.751 53.240 54.000 -0.014 0.000 0.917 427 D CB -0.297 40.493 40.800 -0.017 0.000 1.435 427 D HN 0.391 nan 8.370 nan 0.000 0.517 428 M N -0.176 119.417 119.600 -0.012 0.000 2.267 428 M HA -0.031 4.453 4.480 0.006 0.000 0.263 428 M C 1.206 177.494 176.300 -0.020 0.000 1.063 428 M CA 1.582 56.872 55.300 -0.016 0.000 1.090 428 M CB -0.921 31.673 32.600 -0.011 0.000 1.392 428 M HN 0.489 nan 8.290 nan 0.000 0.422 429 R N 0.896 121.389 120.500 -0.011 0.000 2.161 429 R HA 0.382 4.725 4.340 0.006 0.000 0.213 429 R C 0.318 176.617 176.300 -0.001 0.000 1.055 429 R CA 0.917 57.012 56.100 -0.007 0.000 0.996 429 R CB 0.238 30.541 30.300 0.003 0.000 0.901 429 R HN 0.611 nan 8.270 nan 0.000 0.456 430 A N -0.516 122.310 122.820 0.009 0.000 2.586 430 A HA 0.304 4.627 4.320 0.006 0.000 0.296 430 A C -0.863 176.746 177.584 0.042 0.000 1.040 430 A CA -0.753 51.309 52.037 0.041 0.000 0.701 430 A CB 0.642 19.756 19.000 0.189 0.000 1.277 430 A HN 0.137 nan 8.150 nan 0.000 0.413 431 S N 1.193 116.918 115.700 0.041 0.000 2.592 431 S HA 0.569 5.043 4.470 0.006 0.000 0.271 431 S C 1.432 176.069 174.600 0.062 0.000 1.326 431 S CA 0.270 58.492 58.200 0.037 0.000 1.024 431 S CB 1.406 64.618 63.200 0.022 0.000 0.921 431 S HN 2.238 nan 8.310 nan 0.000 0.527 432 A N 3.101 125.932 122.820 0.019 0.000 1.892 432 A HA 0.003 4.327 4.320 0.006 0.000 0.218 432 A C 2.461 180.045 177.584 0.001 0.000 1.188 432 A CA 2.261 54.296 52.037 -0.004 0.000 0.631 432 A CB -1.790 17.201 19.000 -0.015 0.000 0.822 432 A HN 1.484 nan 8.150 nan 0.000 0.447 433 A N -1.672 121.161 122.820 0.020 0.000 1.883 433 A HA -0.148 4.176 4.320 0.006 0.000 0.217 433 A C 2.177 179.790 177.584 0.048 0.000 1.186 433 A CA 1.850 53.898 52.037 0.019 0.000 0.624 433 A CB -0.893 18.122 19.000 0.025 0.000 0.822 433 A HN 0.798 nan 8.150 nan 0.000 0.444 434 Y N 0.516 120.785 120.300 -0.053 0.000 2.145 434 Y HA -0.216 4.338 4.550 0.006 0.000 0.286 434 Y C 2.496 178.352 175.900 -0.073 0.000 1.145 434 Y CA 2.065 60.132 58.100 -0.055 0.000 1.148 434 Y CB -0.386 38.045 38.460 -0.049 0.000 0.981 434 Y HN 0.254 nan 8.280 nan 0.000 0.507 435 R N -0.791 119.652 120.500 -0.094 0.000 2.117 435 R HA -0.255 4.089 4.340 0.006 0.000 0.243 435 R C 2.253 178.382 176.300 -0.286 0.000 1.143 435 R CA 2.022 57.980 56.100 -0.238 0.000 0.968 435 R CB -0.435 29.777 30.300 -0.146 0.000 0.863 435 R HN 0.443 nan 8.270 nan 0.000 0.444 436 M N 0.783 120.263 119.600 -0.199 0.000 2.098 436 M HA -0.119 4.364 4.480 0.006 0.000 0.262 436 M C 1.854 178.024 176.300 -0.217 0.000 1.072 436 M CA 1.624 56.799 55.300 -0.208 0.000 1.133 436 M CB -0.425 32.099 32.600 -0.127 0.000 1.344 436 M HN -0.005 nan 8.290 nan 0.000 0.414 437 N N 0.224 118.821 118.700 -0.171 0.000 2.205 437 N HA -0.159 4.585 4.740 0.006 0.000 0.186 437 N C 1.498 176.883 175.510 -0.208 0.000 1.015 437 N CA 1.657 54.618 53.050 -0.148 0.000 0.862 437 N CB -0.041 38.398 38.487 -0.082 0.000 0.986 437 N HN 0.515 nan 8.380 nan 0.000 0.429 438 A N 0.861 123.478 122.820 -0.337 0.000 1.873 438 A HA 0.094 4.417 4.320 0.006 0.000 0.215 438 A C 2.471 179.933 177.584 -0.203 0.000 1.186 438 A CA 1.628 53.464 52.037 -0.335 0.000 0.616 438 A CB -0.978 17.712 19.000 -0.517 0.000 0.823 438 A HN 0.415 nan 8.150 nan 0.000 0.442 439 A N -0.404 122.256 122.820 -0.266 0.000 1.869 439 A HA -0.328 3.996 4.320 0.006 0.000 0.218 439 A C 2.113 179.623 177.584 -0.122 0.000 1.203 439 A CA 2.069 53.946 52.037 -0.267 0.000 0.638 439 A CB -0.945 17.638 19.000 -0.695 0.000 0.831 439 A HN 0.641 nan 8.150 nan 0.000 0.450 440 Q N -0.986 118.701 119.800 -0.188 0.000 2.096 440 Q HA -0.243 4.100 4.340 0.006 0.000 0.208 440 Q C 2.418 178.390 176.000 -0.047 0.000 0.993 440 Q CA 1.810 57.530 55.803 -0.138 0.000 0.862 440 Q CB -0.474 28.188 28.738 -0.127 0.000 0.915 440 Q HN 0.729 nan 8.270 nan 0.000 0.416 441 A N 0.447 123.236 122.820 -0.051 0.000 1.933 441 A HA -0.205 4.119 4.320 0.006 0.000 0.218 441 A C 2.015 179.618 177.584 0.030 0.000 1.175 441 A CA 1.503 53.529 52.037 -0.018 0.000 0.628 441 A CB -0.502 18.468 19.000 -0.050 0.000 0.814 441 A HN 0.330 nan 8.150 nan 0.000 0.444 442 M N -0.590 119.058 119.600 0.081 0.000 2.149 442 M HA -0.176 4.308 4.480 0.006 0.000 0.261 442 M C 2.503 178.975 176.300 0.288 0.000 1.064 442 M CA 1.436 56.857 55.300 0.203 0.000 1.102 442 M CB -0.375 32.452 32.600 0.378 0.000 1.369 442 M HN 0.499 nan 8.290 nan 0.000 0.408 443 A N 0.422 123.381 122.820 0.231 0.000 1.877 443 A HA -0.151 4.173 4.320 0.006 0.000 0.216 443 A C 2.073 179.813 177.584 0.260 0.000 1.186 443 A CA 1.460 53.662 52.037 0.276 0.000 0.620 443 A CB -1.010 18.145 19.000 0.257 0.000 0.822 443 A HN 0.462 nan 8.150 nan 0.000 0.443 444 L N -0.769 120.549 121.223 0.160 0.000 2.127 444 L HA -0.221 4.122 4.340 0.006 0.000 0.211 444 L C 2.799 179.740 176.870 0.118 0.000 1.089 444 L CA 1.770 56.678 54.840 0.114 0.000 0.757 444 L CB -0.490 41.604 42.059 0.058 0.000 0.899 444 L HN 0.555 nan 8.230 nan 0.000 0.434 445 R N -0.467 120.102 120.500 0.116 0.000 2.073 445 R HA -0.258 4.086 4.340 0.006 0.000 0.234 445 R C 2.448 178.862 176.300 0.190 0.000 1.134 445 R CA 1.794 57.928 56.100 0.056 0.000 0.952 445 R CB -0.676 29.530 30.300 -0.156 0.000 0.850 445 R HN 0.232 nan 8.270 nan 0.000 0.433 446 Y N 1.405 121.855 120.300 0.250 0.000 2.069 446 Y HA -0.335 4.218 4.550 0.006 0.000 0.278 446 Y C 2.194 178.222 175.900 0.215 0.000 1.175 446 Y CA 2.473 60.759 58.100 0.310 0.000 1.134 446 Y CB -0.332 38.324 38.460 0.325 0.000 0.965 446 Y HN -0.046 nan 8.280 nan 0.000 0.498 447 V N 0.459 120.564 119.914 0.318 0.000 2.220 447 V HA -0.369 3.755 4.120 0.006 0.000 0.246 447 V C 2.317 178.414 176.094 0.004 0.000 1.049 447 V CA 2.336 64.650 62.300 0.023 0.000 1.003 447 V CB -1.057 30.658 31.823 -0.179 0.000 0.634 447 V HN 0.332 nan 8.190 nan 0.000 0.444 448 R N -0.105 120.405 120.500 0.016 0.000 2.140 448 R HA -0.280 4.063 4.340 0.006 0.000 0.250 448 R C 2.431 178.736 176.300 0.010 0.000 1.150 448 R CA 2.270 58.373 56.100 0.005 0.000 0.966 448 R CB -0.455 29.850 30.300 0.008 0.000 0.869 448 R HN 0.742 nan 8.270 nan 0.000 0.445 449 E N 0.911 121.122 120.200 0.020 0.000 2.001 449 E HA -0.171 4.183 4.350 0.006 0.000 0.195 449 E C 2.044 178.636 176.600 -0.015 0.000 1.002 449 E CA 1.015 57.417 56.400 0.003 0.000 0.819 449 E CB -0.073 29.643 29.700 0.026 0.000 0.769 449 E HN 0.245 nan 8.360 nan 0.000 0.454 450 L N 0.886 122.080 121.223 -0.049 0.000 2.263 450 L HA -0.172 4.172 4.340 0.006 0.000 0.216 450 L C 2.488 179.397 176.870 0.065 0.000 1.111 450 L CA 1.175 56.010 54.840 -0.009 0.000 0.773 450 L CB -0.393 41.683 42.059 0.029 0.000 0.906 450 L HN 0.187 nan 8.230 nan 0.000 0.439 451 S N -0.341 115.394 115.700 0.058 0.000 2.671 451 S HA 0.147 4.621 4.470 0.006 0.000 0.220 451 S C 1.408 176.023 174.600 0.025 0.000 0.951 451 S CA 0.443 58.673 58.200 0.050 0.000 0.932 451 S CB -0.172 63.040 63.200 0.020 0.000 0.777 451 S HN 0.627 nan 8.310 nan 0.000 0.508 452 G N 1.010 109.820 108.800 0.016 0.000 2.162 452 G HA2 -0.278 3.685 3.960 0.006 0.000 0.260 452 G HA3 -0.278 3.685 3.960 0.006 0.000 0.260 452 G C -0.168 174.734 174.900 0.004 0.000 0.976 452 G CA 0.446 45.551 45.100 0.008 0.000 0.655 452 G HN 0.766 nan 8.290 nan 0.000 0.533 453 E N 0.452 120.653 120.200 0.003 0.000 2.283 453 E HA 0.692 5.045 4.350 0.006 0.000 0.267 453 E C 0.586 177.184 176.600 -0.003 0.000 1.045 453 E CA -0.266 56.134 56.400 -0.000 0.000 0.884 453 E CB 1.090 30.789 29.700 -0.001 0.000 1.106 453 E HN 0.777 nan 8.360 nan 0.000 0.408 454 A N 2.671 125.488 122.820 -0.004 0.000 2.366 454 A HA 0.379 4.703 4.320 0.006 0.000 0.272 454 A C 0.098 177.676 177.584 -0.010 0.000 1.135 454 A CA -0.450 51.583 52.037 -0.006 0.000 0.804 454 A CB 1.113 20.110 19.000 -0.005 0.000 1.064 454 A HN 0.484 nan 8.150 nan 0.000 0.499 455 V N 1.426 121.330 119.914 -0.016 0.000 3.406 455 V HA 0.291 4.414 4.120 0.006 0.000 0.266 455 V C 0.734 176.805 176.094 -0.039 0.000 1.697 455 V CA 0.817 63.101 62.300 -0.027 0.000 1.046 455 V CB 0.088 31.892 31.823 -0.032 0.000 0.879 455 V HN 1.137 nan 8.190 nan 0.000 0.399 456 A N -0.191 122.610 122.820 -0.031 0.000 2.304 456 A HA 0.630 4.953 4.320 0.006 0.000 0.323 456 A C 0.799 178.365 177.584 -0.029 0.000 1.195 456 A CA 0.014 52.030 52.037 -0.035 0.000 0.826 456 A CB 1.794 20.775 19.000 -0.032 0.000 1.184 456 A HN 0.002 nan 8.150 nan 0.000 0.496 457 V N 2.784 122.690 119.914 -0.014 0.000 2.548 457 V HA -0.150 3.974 4.120 0.006 0.000 0.249 457 V C 2.019 178.066 176.094 -0.078 0.000 1.055 457 V CA 1.912 64.209 62.300 -0.005 0.000 1.065 457 V CB -0.556 31.315 31.823 0.080 0.000 0.681 457 V HN 0.823 nan 8.190 nan 0.000 0.462 458 L N -0.280 120.836 121.223 -0.178 0.000 2.633 458 L HA -0.042 4.302 4.340 0.006 0.000 0.235 458 L C 1.693 178.484 176.870 -0.133 0.000 1.163 458 L CA 1.037 55.729 54.840 -0.246 0.000 0.859 458 L CB -0.405 41.417 42.059 -0.394 0.000 0.973 458 L HN 0.385 nan 8.230 nan 0.000 0.451 459 E N -0.951 119.200 120.200 -0.081 0.000 2.538 459 E HA 0.136 4.490 4.350 0.006 0.000 0.207 459 E C -0.201 176.377 176.600 -0.035 0.000 1.002 459 E CA -0.212 56.156 56.400 -0.052 0.000 0.952 459 E CB 0.943 30.621 29.700 -0.037 0.000 1.031 459 E HN 0.135 nan 8.360 nan 0.000 0.476 460 V N 2.820 122.714 119.914 -0.033 0.000 2.498 460 V HA 0.173 4.297 4.120 0.006 0.000 0.279 460 V C 0.260 176.345 176.094 -0.015 0.000 1.048 460 V CA -0.089 62.200 62.300 -0.017 0.000 0.967 460 V CB 0.963 32.781 31.823 -0.008 0.000 0.988 460 V HN 0.204 nan 8.190 nan 0.000 0.473 461 M N 4.809 124.404 119.600 -0.009 0.000 2.363 461 M HA 0.512 4.995 4.480 0.006 0.000 0.343 461 M C -1.749 174.552 176.300 0.002 0.000 1.165 461 M CA -1.796 53.501 55.300 -0.005 0.000 1.046 461 M CB 0.412 33.009 32.600 -0.005 0.000 1.648 461 M HN 0.456 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 63.106 63.100 0.010 0.000 0.800 462 P CB 0.000 31.708 31.700 0.014 0.000 0.726