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 1jro_1_G 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 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.618 32.600 0.029 0.000 1.302 2 E N 5.953 126.163 120.200 0.017 0.000 2.191 2 E HA 0.726 5.076 4.350 -0.000 0.000 0.278 2 E C -1.228 175.386 176.600 0.024 0.000 0.972 2 E CA -0.643 55.770 56.400 0.023 0.000 0.804 2 E CB 1.463 31.174 29.700 0.017 0.000 1.110 2 E HN 0.724 nan 8.360 nan 0.000 0.394 3 I N 0.064 120.667 120.570 0.055 0.000 3.067 3 I HA 0.897 5.066 4.170 -0.000 0.000 0.312 3 I C -1.030 175.174 176.117 0.145 0.000 1.073 3 I CA -0.999 60.351 61.300 0.084 0.000 1.016 3 I CB 2.199 40.251 38.000 0.087 0.000 1.227 3 I HN 0.494 nan 8.210 nan 0.000 0.456 4 A N 2.724 125.662 122.820 0.196 0.000 2.498 4 A HA 0.953 5.273 4.320 -0.000 0.000 0.298 4 A C -1.096 176.717 177.584 0.381 0.000 1.075 4 A CA -0.517 51.627 52.037 0.179 0.000 0.714 4 A CB 1.392 20.469 19.000 0.128 0.000 1.299 4 A HN 1.044 nan 8.150 nan 0.000 0.407 5 F N -0.942 119.062 119.950 0.090 0.000 2.807 5 F HA 0.675 5.202 4.527 -0.000 0.000 0.316 5 F C -1.802 173.814 175.800 -0.307 0.000 1.162 5 F CA -1.168 56.806 58.000 -0.042 0.000 0.910 5 F CB 0.939 39.899 39.000 -0.068 0.000 1.314 5 F HN 0.480 nan 8.300 nan 0.000 0.454 6 L N 2.822 123.695 121.223 -0.584 0.000 2.265 6 L HA 0.652 4.992 4.340 -0.000 0.000 0.288 6 L C -1.090 175.675 176.870 -0.174 0.000 1.058 6 L CA -0.658 53.791 54.840 -0.652 0.000 0.809 6 L CB 1.149 42.593 42.059 -1.027 0.000 1.179 6 L HN 0.700 nan 8.230 nan 0.000 0.429 7 L N 5.902 127.037 121.223 -0.146 0.000 2.298 7 L HA 0.494 4.834 4.340 -0.000 0.000 0.284 7 L C -0.019 176.840 176.870 -0.019 0.000 1.013 7 L CA 0.060 54.907 54.840 0.012 0.000 0.824 7 L CB 0.570 42.658 42.059 0.050 0.000 1.221 7 L HN 0.706 nan 8.230 nan 0.000 0.418 8 N N 4.628 123.332 118.700 0.006 0.000 2.707 8 N HA -0.231 4.509 4.740 -0.000 0.000 0.253 8 N C 1.026 176.540 175.510 0.006 0.000 0.998 8 N CA 1.272 54.333 53.050 0.018 0.000 0.751 8 N CB -1.074 37.425 38.487 0.019 0.000 0.920 8 N HN 1.221 nan 8.380 nan 0.000 0.539 9 G N -1.092 107.698 108.800 -0.016 0.000 2.205 9 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.261 9 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.261 9 G C -0.137 174.741 174.900 -0.038 0.000 0.980 9 G CA 0.670 45.764 45.100 -0.009 0.000 0.632 9 G HN 0.591 nan 8.290 nan 0.000 0.533 10 E N 1.261 121.419 120.200 -0.070 0.000 2.195 10 E HA 0.531 4.881 4.350 -0.000 0.000 0.271 10 E C 0.345 176.859 176.600 -0.143 0.000 0.923 10 E CA -0.039 56.314 56.400 -0.078 0.000 0.790 10 E CB 0.977 30.637 29.700 -0.067 0.000 1.155 10 E HN 0.282 nan 8.360 nan 0.000 0.402 11 T N 1.678 116.170 114.554 -0.103 0.000 2.832 11 T HA 0.482 4.832 4.350 -0.000 0.000 0.296 11 T C -0.010 174.561 174.700 -0.215 0.000 0.968 11 T CA -0.746 61.282 62.100 -0.121 0.000 1.107 11 T CB 1.095 69.975 68.868 0.020 0.000 0.916 11 T HN 0.221 nan 8.240 nan 0.000 0.517 12 R N 1.365 121.624 120.500 -0.403 0.000 2.628 12 R HA 0.486 4.826 4.340 -0.000 0.000 0.288 12 R C -0.817 175.207 176.300 -0.460 0.000 0.980 12 R CA -0.781 55.011 56.100 -0.513 0.000 0.891 12 R CB 1.373 31.141 30.300 -0.886 0.000 1.188 12 R HN 0.678 nan 8.270 nan 0.000 0.450 13 R N 2.784 123.142 120.500 -0.236 0.000 2.439 13 R HA 0.582 4.922 4.340 -0.000 0.000 0.310 13 R C -1.006 175.265 176.300 -0.049 0.000 0.955 13 R CA -0.954 55.082 56.100 -0.108 0.000 0.853 13 R CB 1.994 32.262 30.300 -0.053 0.000 1.171 13 R HN 0.261 nan 8.270 nan 0.000 0.449 14 V N 2.910 122.843 119.914 0.031 0.000 2.656 14 V HA 0.425 4.544 4.120 -0.000 0.000 0.307 14 V C 0.293 176.424 176.094 0.062 0.000 1.051 14 V CA -1.026 61.318 62.300 0.073 0.000 0.893 14 V CB 2.415 34.345 31.823 0.178 0.000 0.999 14 V HN 0.605 nan 8.190 nan 0.000 0.426 15 R N 3.417 123.944 120.500 0.046 0.000 2.248 15 R HA 0.453 4.792 4.340 -0.000 0.000 0.337 15 R C -0.632 175.694 176.300 0.042 0.000 1.106 15 R CA -0.268 55.855 56.100 0.038 0.000 0.959 15 R CB 0.442 30.759 30.300 0.029 0.000 1.075 15 R HN 0.611 nan 8.270 nan 0.000 0.480 16 I N 3.561 124.156 120.570 0.042 0.000 2.436 16 I HA -0.052 4.118 4.170 -0.000 0.000 0.289 16 I C 1.272 177.414 176.117 0.043 0.000 1.083 16 I CA 0.616 61.940 61.300 0.040 0.000 1.372 16 I CB 0.802 38.821 38.000 0.031 0.000 1.408 16 I HN 0.585 nan 8.210 nan 0.000 0.516 17 E N 3.085 123.311 120.200 0.044 0.000 2.364 17 E HA 0.013 4.363 4.350 -0.000 0.000 0.203 17 E C -0.192 176.440 176.600 0.053 0.000 0.888 17 E CA 0.214 56.641 56.400 0.046 0.000 0.989 17 E CB 0.559 30.283 29.700 0.040 0.000 0.985 17 E HN 0.512 nan 8.360 nan 0.000 0.499 18 D N 1.159 121.591 120.400 0.054 0.000 2.462 18 D HA 0.097 4.737 4.640 -0.000 0.000 0.245 18 D C -1.945 174.400 176.300 0.075 0.000 1.122 18 D CA -2.370 51.668 54.000 0.064 0.000 0.864 18 D CB 1.675 42.509 40.800 0.057 0.000 1.098 18 D HN -0.155 nan 8.370 nan 0.000 0.541 19 P HA 0.015 nan 4.420 nan 0.000 0.245 19 P C 0.899 178.316 177.300 0.195 0.000 1.212 19 P CA 0.289 63.483 63.100 0.157 0.000 0.774 19 P CB 0.554 32.399 31.700 0.242 0.000 0.999 20 T N -1.182 113.455 114.554 0.137 0.000 3.060 20 T HA 0.030 4.380 4.350 -0.000 0.000 0.249 20 T C 0.841 175.590 174.700 0.081 0.000 1.079 20 T CA -0.085 62.092 62.100 0.128 0.000 1.013 20 T CB -0.309 68.619 68.868 0.101 0.000 0.975 20 T HN 0.141 nan 8.240 nan 0.000 0.518 21 Q N 2.454 122.289 119.800 0.059 0.000 2.286 21 Q HA 0.128 4.468 4.340 -0.000 0.000 0.290 21 Q C 0.121 176.129 176.000 0.013 0.000 1.049 21 Q CA -0.221 55.602 55.803 0.034 0.000 0.923 21 Q CB 0.536 29.290 28.738 0.026 0.000 1.183 21 Q HN 0.473 nan 8.270 nan 0.000 0.383 22 S N 3.183 118.886 115.700 0.005 0.000 2.632 22 S HA 0.084 4.554 4.470 -0.000 0.000 0.267 22 S C 0.862 175.440 174.600 -0.037 0.000 1.276 22 S CA -0.859 57.331 58.200 -0.017 0.000 0.998 22 S CB 1.033 64.227 63.200 -0.010 0.000 0.953 22 S HN 0.756 nan 8.310 nan 0.000 0.547 23 L N 1.681 122.865 121.223 -0.066 0.000 1.994 23 L HA 0.012 4.351 4.340 -0.000 0.000 0.208 23 L C 2.263 179.100 176.870 -0.055 0.000 1.071 23 L CA 1.898 56.684 54.840 -0.089 0.000 0.745 23 L CB -1.498 40.492 42.059 -0.115 0.000 0.892 23 L HN 0.881 nan 8.230 nan 0.000 0.431 24 L N -0.012 121.185 121.223 -0.044 0.000 2.034 24 L HA -0.264 4.076 4.340 -0.000 0.000 0.217 24 L C 2.458 179.320 176.870 -0.013 0.000 1.077 24 L CA 2.155 56.978 54.840 -0.028 0.000 0.769 24 L CB -0.952 41.095 42.059 -0.020 0.000 0.890 24 L HN 0.464 nan 8.230 nan 0.000 0.435 25 E N -0.228 119.968 120.200 -0.006 0.000 2.031 25 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 25 E C 2.286 178.889 176.600 0.005 0.000 0.994 25 E CA 1.578 57.981 56.400 0.005 0.000 0.800 25 E CB -0.910 28.798 29.700 0.012 0.000 0.752 25 E HN 0.597 nan 8.360 nan 0.000 0.447 26 L N 1.169 122.392 121.223 0.001 0.000 2.051 26 L HA -0.231 4.109 4.340 -0.000 0.000 0.214 26 L C 2.395 179.276 176.870 0.019 0.000 1.076 26 L CA 1.458 56.306 54.840 0.013 0.000 0.758 26 L CB -0.317 41.750 42.059 0.013 0.000 0.890 26 L HN 0.069 nan 8.230 nan 0.000 0.433 27 L N -0.852 120.376 121.223 0.007 0.000 2.005 27 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 27 L C 2.831 179.707 176.870 0.010 0.000 1.072 27 L CA 1.533 56.380 54.840 0.011 0.000 0.744 27 L CB -0.454 41.602 42.059 -0.005 0.000 0.895 27 L HN 0.219 nan 8.230 nan 0.000 0.433 28 R N -0.287 120.216 120.500 0.005 0.000 2.148 28 R HA -0.087 4.253 4.340 -0.000 0.000 0.227 28 R C 2.114 178.422 176.300 0.013 0.000 1.103 28 R CA 1.110 57.214 56.100 0.007 0.000 0.983 28 R CB -0.318 29.987 30.300 0.009 0.000 0.874 28 R HN 0.335 nan 8.270 nan 0.000 0.451 29 A N 0.676 123.505 122.820 0.016 0.000 2.169 29 A HA -0.035 4.285 4.320 -0.000 0.000 0.212 29 A C 1.510 179.105 177.584 0.019 0.000 1.153 29 A CA 0.691 52.739 52.037 0.018 0.000 0.756 29 A CB 0.140 19.152 19.000 0.021 0.000 0.813 29 A HN 0.058 nan 8.150 nan 0.000 0.471 30 E N -1.221 118.991 120.200 0.020 0.000 2.474 30 E HA 0.168 4.518 4.350 -0.000 0.000 0.194 30 E C 1.348 177.956 176.600 0.014 0.000 1.041 30 E CA 0.710 57.123 56.400 0.021 0.000 0.874 30 E CB 0.260 29.978 29.700 0.031 0.000 0.914 30 E HN 0.711 nan 8.360 nan 0.000 0.498 31 G N 0.969 109.776 108.800 0.012 0.000 2.213 31 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.226 31 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.226 31 G C 0.556 175.459 174.900 0.005 0.000 0.992 31 G CA 0.076 45.181 45.100 0.008 0.000 0.632 31 G HN 0.262 nan 8.290 nan 0.000 0.511 32 L N 2.445 123.671 121.223 0.005 0.000 2.544 32 L HA 0.185 4.525 4.340 -0.000 0.000 0.240 32 L C 2.035 178.900 176.870 -0.008 0.000 1.421 32 L CA 0.389 55.229 54.840 -0.000 0.000 1.206 32 L CB -0.286 41.776 42.059 0.005 0.000 1.463 32 L HN 0.176 nan 8.230 nan 0.000 0.437 33 T N 0.713 115.262 114.554 -0.007 0.000 3.052 33 T HA -0.118 4.232 4.350 -0.000 0.000 0.270 33 T C 1.803 176.484 174.700 -0.032 0.000 1.147 33 T CA 1.380 63.473 62.100 -0.012 0.000 1.089 33 T CB 0.023 68.890 68.868 -0.002 0.000 0.875 33 T HN 0.776 nan 8.240 nan 0.000 0.541 34 G N 0.443 109.221 108.800 -0.037 0.000 2.511 34 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.217 34 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.217 34 G C 0.704 175.548 174.900 -0.092 0.000 1.133 34 G CA 0.225 45.290 45.100 -0.060 0.000 0.792 34 G HN 0.425 nan 8.290 nan 0.000 0.539 35 T N 2.907 117.417 114.554 -0.074 0.000 2.738 35 T HA 0.336 4.686 4.350 -0.000 0.000 0.293 35 T C 0.038 174.672 174.700 -0.110 0.000 0.913 35 T CA -0.197 61.851 62.100 -0.088 0.000 1.103 35 T CB 1.093 69.926 68.868 -0.058 0.000 0.880 35 T HN 0.048 nan 8.240 nan 0.000 0.526 36 K N 2.792 123.080 120.400 -0.186 0.000 2.098 36 K HA 0.319 4.638 4.320 -0.000 0.000 0.261 36 K C 0.169 176.713 176.600 -0.094 0.000 0.987 36 K CA -0.647 55.498 56.287 -0.236 0.000 0.916 36 K CB 1.496 33.584 32.500 -0.687 0.000 1.039 36 K HN 0.625 nan 8.250 nan 0.000 0.455 37 E N 0.902 121.118 120.200 0.026 0.000 2.035 37 E HA 0.241 4.591 4.350 -0.000 0.000 0.271 37 E C 0.155 176.878 176.600 0.205 0.000 0.953 37 E CA -0.388 56.066 56.400 0.089 0.000 0.777 37 E CB 0.447 30.196 29.700 0.081 0.000 1.104 37 E HN 0.798 nan 8.360 nan 0.000 0.408 38 G N 2.451 111.363 108.800 0.187 0.000 2.921 38 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.213 38 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.213 38 G C 0.920 175.889 174.900 0.115 0.000 1.143 38 G CA 0.697 45.932 45.100 0.226 0.000 0.764 38 G HN 0.710 nan 8.290 nan 0.000 0.542 39 C N -4.017 115.330 119.300 0.079 0.000 4.638 39 C HA 0.395 4.854 4.460 -0.000 0.000 0.525 39 C C 1.003 176.019 174.990 0.043 0.000 1.131 39 C CA 0.441 59.491 59.018 0.054 0.000 2.519 39 C CB -0.395 27.372 27.740 0.045 0.000 3.429 39 C HN 0.351 nan 8.230 nan 0.000 0.430 40 N N 1.402 120.125 118.700 0.038 0.000 2.829 40 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 40 N C 0.206 175.730 175.510 0.025 0.000 1.090 40 N CA 1.225 54.293 53.050 0.030 0.000 0.781 40 N CB -0.772 37.737 38.487 0.036 0.000 1.124 40 N HN 0.885 nan 8.380 nan 0.000 0.559 41 E N -1.231 118.982 120.200 0.022 0.000 2.743 41 E HA 0.191 4.541 4.350 -0.000 0.000 0.222 41 E C 1.075 177.680 176.600 0.009 0.000 0.959 41 E CA 0.588 57.000 56.400 0.019 0.000 1.198 41 E CB 0.421 30.136 29.700 0.025 0.000 1.100 41 E HN 0.485 nan 8.360 nan 0.000 0.518 42 G N 1.727 110.529 108.800 0.004 0.000 2.253 42 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.251 42 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.251 42 G C 0.623 175.522 174.900 -0.001 0.000 0.998 42 G CA 0.717 45.815 45.100 -0.003 0.000 0.621 42 G HN 0.334 nan 8.290 nan 0.000 0.524 43 D N -0.429 119.976 120.400 0.007 0.000 2.355 43 D HA 0.186 4.826 4.640 -0.000 0.000 0.218 43 D C 2.325 178.636 176.300 0.018 0.000 1.004 43 D CA 1.324 55.331 54.000 0.011 0.000 0.880 43 D CB -0.123 40.688 40.800 0.019 0.000 0.911 43 D HN 0.798 nan 8.370 nan 0.000 0.528 44 C N -3.265 116.045 119.300 0.016 0.000 2.964 44 C HA 0.661 5.121 4.460 -0.000 0.000 0.358 44 C C 2.053 177.030 174.990 -0.023 0.000 1.289 44 C CA 0.332 59.365 59.018 0.025 0.000 1.856 44 C CB 0.024 27.801 27.740 0.061 0.000 2.488 44 C HN 0.325 nan 8.230 nan 0.000 0.604 45 G N 0.764 109.536 108.800 -0.046 0.000 2.194 45 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.236 45 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.236 45 G C 1.167 176.005 174.900 -0.104 0.000 0.987 45 G CA 0.652 45.688 45.100 -0.106 0.000 0.635 45 G HN 1.388 nan 8.290 nan 0.000 0.520 46 A N 0.130 122.919 122.820 -0.051 0.000 2.067 46 A HA 0.194 4.514 4.320 -0.000 0.000 0.219 46 A C 2.388 179.918 177.584 -0.091 0.000 1.158 46 A CA 2.363 54.362 52.037 -0.062 0.000 0.661 46 A CB -0.872 18.121 19.000 -0.012 0.000 0.801 46 A HN 1.760 nan 8.150 nan 0.000 0.452 47 C N -1.207 118.054 119.300 -0.065 0.000 2.559 47 C HA 0.347 4.807 4.460 -0.000 0.000 0.300 47 C C 0.793 175.741 174.990 -0.069 0.000 1.288 47 C CA -0.604 58.373 59.018 -0.067 0.000 1.699 47 C CB -2.412 25.301 27.740 -0.044 0.000 1.819 47 C HN 0.332 nan 8.230 nan 0.000 0.600 48 T N 2.918 117.424 114.554 -0.081 0.000 2.866 48 T HA 0.349 4.699 4.350 -0.000 0.000 0.293 48 T C 0.329 174.989 174.700 -0.067 0.000 1.005 48 T CA 0.947 63.000 62.100 -0.079 0.000 1.162 48 T CB 0.318 69.126 68.868 -0.100 0.000 0.968 48 T HN 0.950 nan 8.240 nan 0.000 0.530 49 V N 1.667 121.545 119.914 -0.061 0.000 3.102 49 V HA 0.768 4.888 4.120 -0.000 0.000 0.312 49 V C -0.510 175.554 176.094 -0.049 0.000 1.135 49 V CA -1.555 60.713 62.300 -0.054 0.000 1.022 49 V CB 2.299 34.089 31.823 -0.056 0.000 1.056 49 V HN 0.894 nan 8.190 nan 0.000 0.436 50 M N 4.476 124.052 119.600 -0.040 0.000 2.180 50 M HA 0.711 5.191 4.480 -0.000 0.000 0.350 50 M C -0.965 175.314 176.300 -0.035 0.000 1.125 50 M CA -0.592 54.688 55.300 -0.033 0.000 1.031 50 M CB 1.060 33.646 32.600 -0.022 0.000 1.623 50 M HN 0.861 nan 8.290 nan 0.000 0.451 51 I N 1.879 122.425 120.570 -0.039 0.000 2.648 51 I HA 0.735 4.905 4.170 -0.000 0.000 0.304 51 I C -0.865 175.238 176.117 -0.023 0.000 1.009 51 I CA -0.953 60.322 61.300 -0.041 0.000 1.114 51 I CB 1.900 39.864 38.000 -0.060 0.000 1.293 51 I HN 0.856 nan 8.210 nan 0.000 0.449 52 R N 2.497 122.991 120.500 -0.011 0.000 2.604 52 R HA 0.530 4.869 4.340 -0.000 0.000 0.281 52 R C -2.065 174.255 176.300 0.034 0.000 1.020 52 R CA -0.284 55.822 56.100 0.009 0.000 0.899 52 R CB 1.922 32.232 30.300 0.017 0.000 1.205 52 R HN 1.031 nan 8.270 nan 0.000 0.450 53 D N 2.493 122.913 120.400 0.033 0.000 2.946 53 D HA 0.226 4.866 4.640 -0.000 0.000 0.337 53 D C 0.416 176.735 176.300 0.033 0.000 1.332 53 D CA -0.134 53.897 54.000 0.051 0.000 0.935 53 D CB 0.186 41.006 40.800 0.033 0.000 1.440 53 D HN 0.389 nan 8.370 nan 0.000 0.540 54 A N 0.162 122.999 122.820 0.029 0.000 1.892 54 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 54 A C 2.168 179.755 177.584 0.005 0.000 1.188 54 A CA 3.397 55.443 52.037 0.016 0.000 0.631 54 A CB -1.542 17.465 19.000 0.011 0.000 0.822 54 A HN 0.951 nan 8.150 nan 0.000 0.447 55 A N -1.920 120.898 122.820 -0.004 0.000 2.125 55 A HA 0.382 4.702 4.320 -0.000 0.000 0.219 55 A C 1.691 179.270 177.584 -0.009 0.000 1.156 55 A CA 1.876 53.907 52.037 -0.011 0.000 0.671 55 A CB -0.960 18.027 19.000 -0.022 0.000 0.794 55 A HN 2.184 nan 8.150 nan 0.000 0.459 56 G N -1.680 107.118 108.800 -0.004 0.000 2.341 56 G HA2 0.281 4.241 3.960 -0.000 0.000 0.196 56 G HA3 0.281 4.241 3.960 -0.000 0.000 0.196 56 G C -0.121 174.776 174.900 -0.005 0.000 1.231 56 G CA 0.175 45.273 45.100 -0.003 0.000 1.155 56 G HN 1.667 nan 8.290 nan 0.000 0.529 57 S N -0.519 115.176 115.700 -0.008 0.000 2.513 57 S HA 0.938 5.408 4.470 -0.000 0.000 0.299 57 S C -0.300 174.293 174.600 -0.013 0.000 1.087 57 S CA -0.159 58.036 58.200 -0.009 0.000 1.012 57 S CB 2.473 65.671 63.200 -0.005 0.000 1.044 57 S HN 1.241 nan 8.310 nan 0.000 0.485 58 R N 0.845 121.335 120.500 -0.018 0.000 2.781 58 R HA 0.843 5.183 4.340 -0.000 0.000 0.269 58 R C -1.294 174.992 176.300 -0.023 0.000 1.025 58 R CA -1.117 54.972 56.100 -0.019 0.000 0.914 58 R CB 1.174 31.459 30.300 -0.025 0.000 1.236 58 R HN 0.805 nan 8.270 nan 0.000 0.465 59 A N 0.913 123.720 122.820 -0.022 0.000 2.260 59 A HA 0.668 4.987 4.320 -0.000 0.000 0.308 59 A C -0.218 177.344 177.584 -0.038 0.000 1.254 59 A CA -0.573 51.446 52.037 -0.031 0.000 0.874 59 A CB 0.574 19.557 19.000 -0.028 0.000 1.153 59 A HN 0.693 nan 8.150 nan 0.000 0.527 60 V N 0.834 120.720 119.914 -0.047 0.000 3.114 60 V HA 0.505 4.625 4.120 -0.000 0.000 0.308 60 V C -0.597 175.465 176.094 -0.054 0.000 1.168 60 V CA -1.395 60.877 62.300 -0.048 0.000 1.015 60 V CB 1.997 33.790 31.823 -0.051 0.000 1.050 60 V HN 0.775 nan 8.190 nan 0.000 0.433 61 N N 2.331 121.002 118.700 -0.049 0.000 2.427 61 N HA 0.194 4.934 4.740 -0.000 0.000 0.269 61 N C 1.216 176.695 175.510 -0.051 0.000 1.235 61 N CA 0.503 53.524 53.050 -0.048 0.000 0.934 61 N CB 1.860 40.325 38.487 -0.036 0.000 1.121 61 N HN 1.032 nan 8.380 nan 0.000 0.480 62 A N 2.010 124.797 122.820 -0.055 0.000 2.070 62 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 62 A C 2.295 179.851 177.584 -0.047 0.000 1.159 62 A CA 0.927 52.928 52.037 -0.060 0.000 0.656 62 A CB -0.554 18.410 19.000 -0.060 0.000 0.800 62 A HN 0.922 nan 8.150 nan 0.000 0.453 63 C N -1.901 117.379 119.300 -0.034 0.000 2.448 63 C HA 0.249 4.709 4.460 -0.000 0.000 0.280 63 C C 2.042 177.019 174.990 -0.023 0.000 1.398 63 C CA 0.388 59.393 59.018 -0.021 0.000 1.774 63 C CB -1.530 26.205 27.740 -0.008 0.000 1.888 63 C HN 0.453 nan 8.230 nan 0.000 0.519 64 L N -0.000 121.204 121.223 -0.031 0.000 2.591 64 L HA 0.288 4.628 4.340 -0.000 0.000 0.228 64 L C 0.970 177.816 176.870 -0.040 0.000 1.133 64 L CA 0.279 55.098 54.840 -0.035 0.000 0.880 64 L CB -0.249 41.790 42.059 -0.034 0.000 1.033 64 L HN 0.464 nan 8.230 nan 0.000 0.450 65 M N 1.208 120.778 119.600 -0.049 0.000 2.181 65 M HA 0.436 4.916 4.480 -0.000 0.000 0.323 65 M C -0.627 175.627 176.300 -0.078 0.000 1.004 65 M CA -0.305 54.954 55.300 -0.069 0.000 0.941 65 M CB 1.555 34.099 32.600 -0.093 0.000 1.579 65 M HN -0.077 nan 8.290 nan 0.000 0.427 66 M N 3.510 123.066 119.600 -0.074 0.000 2.371 66 M HA 0.306 4.786 4.480 -0.000 0.000 0.301 66 M C 0.696 176.878 176.300 -0.198 0.000 1.173 66 M CA -0.765 54.486 55.300 -0.082 0.000 1.020 66 M CB 0.803 33.423 32.600 0.032 0.000 1.490 66 M HN 0.767 nan 8.290 nan 0.000 0.485 67 L N 0.645 121.759 121.223 -0.182 0.000 1.976 67 L HA -0.122 4.217 4.340 -0.000 0.000 0.209 67 L C -0.448 176.229 176.870 -0.322 0.000 1.071 67 L CA 2.096 56.793 54.840 -0.238 0.000 0.746 67 L CB -1.863 40.105 42.059 -0.152 0.000 0.890 67 L HN 0.523 nan 8.230 nan 0.000 0.432 68 P HA -0.276 nan 4.420 nan 0.000 0.222 68 P C 1.375 178.412 177.300 -0.439 0.000 1.154 68 P CA 1.599 64.398 63.100 -0.502 0.000 0.874 68 P CB -0.033 31.067 31.700 -0.999 0.000 0.787 69 Q N -1.122 118.365 119.800 -0.522 0.000 2.368 69 Q HA -0.131 4.209 4.340 -0.000 0.000 0.210 69 Q C 1.618 177.514 176.000 -0.174 0.000 0.982 69 Q CA 0.941 56.559 55.803 -0.308 0.000 0.884 69 Q CB -0.517 28.046 28.738 -0.292 0.000 0.933 69 Q HN 0.435 nan 8.270 nan 0.000 0.460 70 I N -4.119 116.322 120.570 -0.215 0.000 3.941 70 I HA 0.405 4.575 4.170 -0.000 0.000 0.335 70 I C 0.278 176.348 176.117 -0.077 0.000 1.402 70 I CA -0.734 60.449 61.300 -0.195 0.000 1.112 70 I CB 0.196 37.962 38.000 -0.389 0.000 1.043 70 I HN -0.191 nan 8.210 nan 0.000 0.395 71 A N 1.834 124.646 122.820 -0.013 0.000 2.567 71 A HA 0.397 4.717 4.320 -0.000 0.000 0.240 71 A C 1.606 179.281 177.584 0.153 0.000 1.053 71 A CA 0.761 52.837 52.037 0.066 0.000 0.755 71 A CB -0.707 18.255 19.000 -0.063 0.000 0.978 71 A HN 1.217 nan 8.150 nan 0.000 0.507 72 G N 1.815 110.761 108.800 0.244 0.000 2.155 72 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 72 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 72 G C 0.207 175.322 174.900 0.357 0.000 0.983 72 G CA 0.934 46.214 45.100 0.301 0.000 0.676 72 G HN 0.877 nan 8.290 nan 0.000 0.528 73 K N -0.227 120.337 120.400 0.273 0.000 2.238 73 K HA 0.797 5.117 4.320 -0.000 0.000 0.239 73 K C 0.025 176.661 176.600 0.060 0.000 0.987 73 K CA -0.199 56.184 56.287 0.161 0.000 0.857 73 K CB 2.056 34.581 32.500 0.042 0.000 1.154 73 K HN 0.504 nan 8.250 nan 0.000 0.439 74 A N 1.492 124.310 122.820 -0.004 0.000 2.317 74 A HA 0.541 4.861 4.320 -0.000 0.000 0.327 74 A C -1.274 176.281 177.584 -0.048 0.000 1.178 74 A CA -0.623 51.338 52.037 -0.127 0.000 0.817 74 A CB 0.591 19.519 19.000 -0.120 0.000 1.189 74 A HN 0.497 nan 8.150 nan 0.000 0.489 75 L N 2.000 123.209 121.223 -0.023 0.000 2.349 75 L HA 0.785 5.125 4.340 -0.000 0.000 0.278 75 L C -0.438 176.435 176.870 0.005 0.000 0.996 75 L CA -0.394 54.441 54.840 -0.008 0.000 0.825 75 L CB 1.534 43.595 42.059 0.004 0.000 1.243 75 L HN 0.689 nan 8.230 nan 0.000 0.412 76 R N 2.210 122.708 120.500 -0.002 0.000 2.343 76 R HA 0.732 5.072 4.340 -0.000 0.000 0.320 76 R C -0.285 176.017 176.300 0.003 0.000 0.956 76 R CA -0.015 56.093 56.100 0.014 0.000 0.836 76 R CB 1.419 31.734 30.300 0.025 0.000 1.151 76 R HN 0.877 nan 8.270 nan 0.000 0.450 77 T N -0.045 114.513 114.554 0.007 0.000 2.889 77 T HA 0.252 4.602 4.350 -0.000 0.000 0.278 77 T C 1.111 175.810 174.700 -0.002 0.000 0.995 77 T CA -0.744 61.351 62.100 -0.008 0.000 0.966 77 T CB 0.679 69.541 68.868 -0.010 0.000 1.237 77 T HN 0.392 nan 8.240 nan 0.000 0.591 78 I N 1.389 121.949 120.570 -0.016 0.000 2.335 78 I HA -0.119 4.050 4.170 -0.000 0.000 0.251 78 I C 2.264 178.381 176.117 0.001 0.000 1.129 78 I CA 1.545 62.837 61.300 -0.013 0.000 1.402 78 I CB -0.667 37.316 38.000 -0.029 0.000 1.069 78 I HN 0.768 nan 8.210 nan 0.000 0.424 79 E N -0.277 119.923 120.200 -0.001 0.000 2.418 79 E HA -0.039 4.311 4.350 -0.000 0.000 0.197 79 E C 1.785 178.395 176.600 0.016 0.000 1.026 79 E CA 0.988 57.390 56.400 0.002 0.000 0.862 79 E CB -0.668 29.030 29.700 -0.004 0.000 0.799 79 E HN 0.577 nan 8.360 nan 0.000 0.518 80 G N 0.785 109.607 108.800 0.036 0.000 3.277 80 G HA2 0.150 4.110 3.960 -0.000 0.000 0.243 80 G HA3 0.150 4.110 3.960 -0.000 0.000 0.243 80 G C 1.141 176.128 174.900 0.144 0.000 1.107 80 G CA -0.358 44.783 45.100 0.068 0.000 0.771 80 G HN 0.051 nan 8.290 nan 0.000 0.544 81 I N 1.320 121.967 120.570 0.128 0.000 3.251 81 I HA 0.197 4.367 4.170 -0.000 0.000 0.277 81 I C 1.639 177.989 176.117 0.388 0.000 1.268 81 I CA -0.052 61.370 61.300 0.204 0.000 1.449 81 I CB -0.659 37.375 38.000 0.057 0.000 1.083 81 I HN 0.148 nan 8.210 nan 0.000 0.464 82 A N 0.670 123.625 122.820 0.224 0.000 2.256 82 A HA 0.770 5.090 4.320 -0.000 0.000 0.318 82 A C 0.324 177.737 177.584 -0.285 0.000 1.103 82 A CA -0.272 51.827 52.037 0.102 0.000 0.860 82 A CB 0.646 19.633 19.000 -0.021 0.000 1.182 82 A HN 0.213 nan 8.150 nan 0.000 0.501 83 A N 0.649 122.905 122.820 -0.940 0.000 2.322 83 A HA 0.588 4.908 4.320 -0.000 0.000 0.269 83 A C -1.609 175.575 177.584 -0.667 0.000 1.094 83 A CA -1.293 49.808 52.037 -1.560 0.000 0.807 83 A CB -0.341 17.405 19.000 -2.091 0.000 1.047 83 A HN 0.534 nan 8.150 nan 0.000 0.487 84 P HA -0.186 nan 4.420 nan 0.000 0.218 84 P C 0.655 177.829 177.300 -0.209 0.000 1.146 84 P CA 1.673 64.624 63.100 -0.248 0.000 0.813 84 P CB 0.012 31.614 31.700 -0.163 0.000 0.778 85 D N -2.195 118.057 120.400 -0.248 0.000 2.312 85 D HA -0.037 4.603 4.640 -0.000 0.000 0.211 85 D C 1.506 177.711 176.300 -0.160 0.000 0.964 85 D CA 1.236 55.133 54.000 -0.172 0.000 0.877 85 D CB -0.431 40.281 40.800 -0.146 0.000 0.924 85 D HN 0.279 nan 8.370 nan 0.000 0.515 86 G N 1.215 109.891 108.800 -0.207 0.000 2.213 86 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.226 86 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.226 86 G C 0.414 175.224 174.900 -0.151 0.000 0.992 86 G CA -0.056 44.952 45.100 -0.154 0.000 0.632 86 G HN 0.415 nan 8.290 nan 0.000 0.511 87 R N 0.609 120.992 120.500 -0.194 0.000 2.566 87 R HA 0.338 4.678 4.340 -0.000 0.000 0.273 87 R C 0.703 176.946 176.300 -0.095 0.000 0.981 87 R CA 0.307 56.322 56.100 -0.141 0.000 1.091 87 R CB 0.040 30.225 30.300 -0.192 0.000 0.924 87 R HN 0.337 nan 8.270 nan 0.000 0.411 88 L N 3.945 125.174 121.223 0.010 0.000 2.326 88 L HA 0.192 4.532 4.340 -0.000 0.000 0.278 88 L C 0.773 177.780 176.870 0.228 0.000 1.092 88 L CA -0.673 54.224 54.840 0.095 0.000 0.810 88 L CB 1.022 43.122 42.059 0.069 0.000 1.153 88 L HN 0.602 nan 8.230 nan 0.000 0.439 89 H N 5.017 124.219 119.070 0.221 0.000 2.897 89 H HA 0.021 4.577 4.556 -0.000 0.000 0.347 89 H C -1.899 173.457 175.328 0.046 0.000 1.068 89 H CA -1.263 54.919 56.048 0.223 0.000 1.426 89 H CB 1.515 31.395 29.762 0.196 0.000 1.410 89 H HN 0.343 nan 8.280 nan 0.000 0.597 90 P HA -0.204 nan 4.420 nan 0.000 0.218 90 P C 1.661 179.030 177.300 0.116 0.000 1.146 90 P CA 0.932 64.019 63.100 -0.020 0.000 0.820 90 P CB 0.312 31.866 31.700 -0.243 0.000 0.778 91 V N -0.838 119.321 119.914 0.409 0.000 2.307 91 V HA -0.285 3.834 4.120 -0.000 0.000 0.245 91 V C 2.478 178.607 176.094 0.058 0.000 1.045 91 V CA 1.841 64.214 62.300 0.122 0.000 1.024 91 V CB -1.045 30.715 31.823 -0.105 0.000 0.651 91 V HN 0.160 nan 8.190 nan 0.000 0.449 92 Q N -0.846 119.001 119.800 0.078 0.000 1.985 92 Q HA -0.289 4.051 4.340 -0.000 0.000 0.207 92 Q C 2.481 178.505 176.000 0.041 0.000 0.996 92 Q CA 1.986 57.819 55.803 0.051 0.000 0.851 92 Q CB -0.332 28.450 28.738 0.074 0.000 0.921 92 Q HN 0.483 nan 8.270 nan 0.000 0.418 93 Q N -0.261 119.572 119.800 0.054 0.000 2.112 93 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 93 Q C 2.001 178.013 176.000 0.019 0.000 0.987 93 Q CA 1.756 57.574 55.803 0.025 0.000 0.858 93 Q CB -0.381 28.373 28.738 0.026 0.000 0.905 93 Q HN 0.432 nan 8.270 nan 0.000 0.420 94 A N -0.147 122.701 122.820 0.046 0.000 1.969 94 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 94 A C 2.015 179.645 177.584 0.077 0.000 1.169 94 A CA 1.131 53.223 52.037 0.092 0.000 0.635 94 A CB -0.273 18.778 19.000 0.085 0.000 0.810 94 A HN 0.232 nan 8.150 nan 0.000 0.445 95 M N -0.366 119.248 119.600 0.023 0.000 2.132 95 M HA -0.025 4.455 4.480 -0.000 0.000 0.263 95 M C 2.105 178.385 176.300 -0.034 0.000 1.065 95 M CA 1.268 56.566 55.300 -0.002 0.000 1.122 95 M CB -1.110 31.484 32.600 -0.011 0.000 1.365 95 M HN 0.436 nan 8.290 nan 0.000 0.411 96 I N 0.399 120.941 120.570 -0.046 0.000 2.142 96 I HA -0.323 3.847 4.170 -0.000 0.000 0.240 96 I C 1.795 177.781 176.117 -0.219 0.000 1.078 96 I CA 1.297 62.539 61.300 -0.096 0.000 1.343 96 I CB -0.618 37.339 38.000 -0.072 0.000 1.046 96 I HN 0.279 nan 8.210 nan 0.000 0.405 97 D N -0.353 119.922 120.400 -0.208 0.000 2.263 97 D HA -0.186 4.454 4.640 -0.000 0.000 0.208 97 D C 1.671 177.593 176.300 -0.631 0.000 0.971 97 D CA 1.280 55.052 54.000 -0.380 0.000 0.867 97 D CB -0.335 40.283 40.800 -0.303 0.000 0.929 97 D HN 0.516 nan 8.370 nan 0.000 0.492 98 H N -0.364 118.539 119.070 -0.279 0.000 2.586 98 H HA 0.046 4.602 4.556 -0.000 0.000 0.273 98 H C 0.144 175.401 175.328 -0.118 0.000 0.997 98 H CA 0.218 56.153 56.048 -0.188 0.000 1.177 98 H CB 0.345 30.055 29.762 -0.087 0.000 1.471 98 H HN 0.266 nan 8.280 nan 0.000 0.538 99 H N -1.469 117.616 119.070 0.026 0.000 2.936 99 H HA -0.116 4.440 4.556 -0.000 0.000 0.276 99 H C 1.673 176.988 175.328 -0.022 0.000 1.216 99 H CA 0.670 56.715 56.048 -0.005 0.000 1.132 99 H CB -1.858 27.899 29.762 -0.008 0.000 1.303 99 H HN 0.523 nan 8.280 nan 0.000 0.370 100 G N 0.570 109.388 108.800 0.031 0.000 2.740 100 G HA2 0.089 4.049 3.960 -0.000 0.000 0.208 100 G HA3 0.089 4.049 3.960 -0.000 0.000 0.208 100 G C 0.709 175.557 174.900 -0.086 0.000 1.148 100 G CA 0.872 45.940 45.100 -0.053 0.000 0.795 100 G HN 0.661 nan 8.290 nan 0.000 0.526 101 S N -2.438 113.248 115.700 -0.023 0.000 2.556 101 S HA 0.643 5.113 4.470 -0.000 0.000 0.271 101 S C -0.229 174.372 174.600 0.002 0.000 1.135 101 S CA -0.741 57.443 58.200 -0.027 0.000 0.858 101 S CB 2.352 65.546 63.200 -0.010 0.000 1.114 101 S HN 0.161 nan 8.310 nan 0.000 0.468 102 Q N 0.123 119.920 119.800 -0.005 0.000 2.013 102 Q HA 0.149 4.489 4.340 -0.000 0.000 0.158 102 Q C 2.200 178.211 176.000 0.018 0.000 0.517 102 Q CA 0.515 56.319 55.803 0.002 0.000 0.753 102 Q CB -0.517 28.211 28.738 -0.018 0.000 1.005 102 Q HN 0.972 nan 8.270 nan 0.000 0.393 103 C N 0.131 119.446 119.300 0.024 0.000 2.432 103 C HA 0.358 4.818 4.460 -0.000 0.000 0.280 103 C C 1.801 176.844 174.990 0.089 0.000 1.353 103 C CA 0.681 59.728 59.018 0.048 0.000 1.766 103 C CB -1.009 26.756 27.740 0.043 0.000 1.924 103 C HN 0.903 nan 8.230 nan 0.000 0.509 104 G N -0.477 108.376 108.800 0.089 0.000 2.268 104 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.240 104 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.240 104 G C 0.568 175.548 174.900 0.134 0.000 1.010 104 G CA 0.513 45.669 45.100 0.094 0.000 0.618 104 G HN 0.495 nan 8.290 nan 0.000 0.516 105 F N 2.001 121.966 119.950 0.024 0.000 2.126 105 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 105 F C 2.915 178.749 175.800 0.058 0.000 1.096 105 F CA 2.548 60.569 58.000 0.033 0.000 1.255 105 F CB -0.323 38.692 39.000 0.026 0.000 0.997 105 F HN 0.642 nan 8.300 nan 0.000 0.479 106 C N -1.809 117.616 119.300 0.209 0.000 2.573 106 C HA 0.184 4.644 4.460 -0.000 0.000 0.273 106 C C 2.271 177.388 174.990 0.212 0.000 1.346 106 C CA 0.420 59.554 59.018 0.194 0.000 1.702 106 C CB -1.900 26.037 27.740 0.328 0.000 1.751 106 C HN 0.357 nan 8.230 nan 0.000 0.583 107 T N 2.658 117.278 114.554 0.110 0.000 2.851 107 T HA 0.009 4.359 4.350 -0.000 0.000 0.262 107 T C -0.375 174.374 174.700 0.081 0.000 1.043 107 T CA 1.879 64.047 62.100 0.113 0.000 1.140 107 T CB -0.880 68.020 68.868 0.054 0.000 0.872 107 T HN 0.415 nan 8.240 nan 0.000 0.446 108 P HA -0.072 nan 4.420 nan 0.000 0.215 108 P C 1.744 179.036 177.300 -0.014 0.000 1.157 108 P CA 1.201 64.287 63.100 -0.023 0.000 0.874 108 P CB -0.496 31.156 31.700 -0.079 0.000 0.790 109 G N -1.544 107.236 108.800 -0.033 0.000 2.440 109 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 109 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 109 G C 1.384 176.231 174.900 -0.090 0.000 1.154 109 G CA 0.479 45.529 45.100 -0.082 0.000 0.767 109 G HN 0.168 nan 8.290 nan 0.000 0.552 110 F N 0.578 120.518 119.950 -0.017 0.000 2.075 110 F HA -0.022 4.505 4.527 -0.000 0.000 0.297 110 F C 2.694 178.476 175.800 -0.029 0.000 1.113 110 F CA 0.644 58.642 58.000 -0.004 0.000 1.218 110 F CB -0.101 38.901 39.000 0.003 0.000 0.984 110 F HN -0.020 nan 8.300 nan 0.000 0.472 111 I N -0.062 120.592 120.570 0.140 0.000 2.113 111 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 111 I C 2.440 178.537 176.117 -0.032 0.000 1.064 111 I CA 1.404 62.721 61.300 0.028 0.000 1.320 111 I CB -1.507 36.492 38.000 -0.002 0.000 1.028 111 I HN -0.024 nan 8.210 nan 0.000 0.406 112 V N 0.341 120.234 119.914 -0.034 0.000 2.295 112 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 112 V C 2.594 178.664 176.094 -0.040 0.000 1.049 112 V CA 2.040 64.309 62.300 -0.052 0.000 1.024 112 V CB -0.885 30.909 31.823 -0.050 0.000 0.648 112 V HN 0.361 nan 8.190 nan 0.000 0.447 113 S N -0.556 115.123 115.700 -0.036 0.000 2.387 113 S HA -0.237 4.233 4.470 -0.000 0.000 0.230 113 S C 1.930 176.554 174.600 0.040 0.000 1.035 113 S CA 2.041 60.231 58.200 -0.016 0.000 1.014 113 S CB -0.361 62.804 63.200 -0.060 0.000 0.836 113 S HN 0.483 nan 8.310 nan 0.000 0.466 114 M N 0.455 120.087 119.600 0.054 0.000 2.236 114 M HA -0.005 4.475 4.480 -0.000 0.000 0.266 114 M C 2.407 178.738 176.300 0.051 0.000 1.070 114 M CA 1.085 56.436 55.300 0.085 0.000 1.137 114 M CB -0.377 32.260 32.600 0.063 0.000 1.378 114 M HN 0.395 nan 8.290 nan 0.000 0.426 115 A N 0.535 123.315 122.820 -0.067 0.000 1.858 115 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 115 A C 2.345 179.959 177.584 0.050 0.000 1.190 115 A CA 1.934 53.886 52.037 -0.141 0.000 0.617 115 A CB -1.129 17.666 19.000 -0.342 0.000 0.827 115 A HN 0.467 nan 8.150 nan 0.000 0.443 116 A N -0.008 122.825 122.820 0.022 0.000 1.903 116 A HA 0.006 4.325 4.320 -0.000 0.000 0.219 116 A C 2.552 180.182 177.584 0.077 0.000 1.191 116 A CA 2.777 54.838 52.037 0.039 0.000 0.638 116 A CB -1.259 17.749 19.000 0.014 0.000 0.823 116 A HN 1.234 nan 8.150 nan 0.000 0.451 117 A N -1.470 121.413 122.820 0.104 0.000 1.892 117 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 117 A C 2.136 179.807 177.584 0.146 0.000 1.188 117 A CA 1.926 54.037 52.037 0.123 0.000 0.631 117 A CB -1.109 18.007 19.000 0.192 0.000 0.822 117 A HN 0.777 nan 8.150 nan 0.000 0.447 118 H N -0.554 118.575 119.070 0.099 0.000 2.289 118 H HA -0.218 4.338 4.556 -0.000 0.000 0.296 118 H C 1.951 177.308 175.328 0.049 0.000 1.091 118 H CA 2.311 58.421 56.048 0.103 0.000 1.274 118 H CB -0.252 29.616 29.762 0.177 0.000 1.364 118 H HN 0.535 nan 8.280 nan 0.000 0.490 119 D N -0.156 120.321 120.400 0.128 0.000 2.203 119 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 119 D C 1.674 177.951 176.300 -0.039 0.000 0.997 119 D CA 1.189 55.205 54.000 0.026 0.000 0.863 119 D CB 0.013 40.832 40.800 0.032 0.000 0.928 119 D HN 0.266 nan 8.370 nan 0.000 0.458 120 R N -0.433 120.048 120.500 -0.032 0.000 2.543 120 R HA 0.063 4.403 4.340 -0.000 0.000 0.323 120 R C -0.254 176.008 176.300 -0.063 0.000 1.002 120 R CA 0.025 56.099 56.100 -0.043 0.000 1.106 120 R CB 0.597 30.882 30.300 -0.025 0.000 1.280 120 R HN 0.025 nan 8.270 nan 0.000 0.549 121 D N 1.896 122.239 120.400 -0.095 0.000 2.701 121 D HA -0.183 4.457 4.640 -0.000 0.000 0.235 121 D C -0.706 175.551 176.300 -0.072 0.000 1.155 121 D CA 0.851 54.786 54.000 -0.108 0.000 0.649 121 D CB -0.098 40.633 40.800 -0.115 0.000 1.050 121 D HN 0.144 nan 8.370 nan 0.000 0.425 122 R N 0.301 120.772 120.500 -0.049 0.000 2.410 122 R HA 0.294 4.634 4.340 -0.000 0.000 0.288 122 R C 1.342 177.543 176.300 -0.166 0.000 1.051 122 R CA -0.156 55.893 56.100 -0.086 0.000 1.021 122 R CB 0.885 31.150 30.300 -0.059 0.000 1.032 122 R HN 0.177 nan 8.270 nan 0.000 0.481 123 K N 0.721 120.932 120.400 -0.315 0.000 2.483 123 K HA 0.038 4.358 4.320 -0.000 0.000 0.206 123 K C -0.414 175.685 176.600 -0.834 0.000 1.086 123 K CA -0.047 55.825 56.287 -0.693 0.000 1.052 123 K CB 0.820 33.108 32.500 -0.353 0.000 0.904 123 K HN 0.537 nan 8.250 nan 0.000 0.557 124 D N 1.099 121.222 120.400 -0.461 0.000 2.551 124 D HA -0.025 4.615 4.640 -0.000 0.000 0.223 124 D C 0.460 176.623 176.300 -0.228 0.000 1.144 124 D CA -0.196 53.629 54.000 -0.292 0.000 1.025 124 D CB -0.211 40.502 40.800 -0.145 0.000 1.085 124 D HN 0.160 nan 8.370 nan 0.000 0.506 125 Y N 0.967 121.280 120.300 0.022 0.000 2.049 125 Y HA -0.244 4.306 4.550 -0.000 0.000 0.277 125 Y C 2.027 177.950 175.900 0.037 0.000 1.143 125 Y CA 1.015 59.140 58.100 0.041 0.000 1.115 125 Y CB -0.107 38.382 38.460 0.048 0.000 0.975 125 Y HN 0.194 nan 8.280 nan 0.000 0.487 126 D N 0.240 120.734 120.400 0.157 0.000 2.157 126 D HA -0.212 4.428 4.640 -0.000 0.000 0.191 126 D C 1.515 177.847 176.300 0.053 0.000 1.004 126 D CA 1.905 55.950 54.000 0.076 0.000 0.854 126 D CB -0.459 40.359 40.800 0.029 0.000 0.936 126 D HN 0.498 nan 8.370 nan 0.000 0.446 127 D N -0.422 119.998 120.400 0.033 0.000 2.213 127 D HA -0.058 4.581 4.640 -0.000 0.000 0.205 127 D C 2.115 178.439 176.300 0.041 0.000 0.961 127 D CA 0.108 54.123 54.000 0.025 0.000 0.853 127 D CB 0.100 40.903 40.800 0.005 0.000 0.967 127 D HN 0.113 nan 8.370 nan 0.000 0.496 128 L N 0.453 121.712 121.223 0.060 0.000 2.201 128 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 128 L C 2.061 178.978 176.870 0.079 0.000 1.105 128 L CA 1.171 56.056 54.840 0.075 0.000 0.775 128 L CB -0.397 41.735 42.059 0.122 0.000 0.913 128 L HN 0.028 nan 8.230 nan 0.000 0.440 129 L N -2.036 119.253 121.223 0.111 0.000 2.906 129 L HA 0.252 4.592 4.340 -0.000 0.000 0.255 129 L C 2.141 179.042 176.870 0.052 0.000 1.166 129 L CA 0.141 55.034 54.840 0.087 0.000 0.977 129 L CB -0.204 42.019 42.059 0.273 0.000 1.313 129 L HN 0.076 nan 8.230 nan 0.000 0.549 130 A N 0.787 123.631 122.820 0.041 0.000 1.927 130 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 130 A C 2.009 179.603 177.584 0.018 0.000 1.185 130 A CA 1.955 54.008 52.037 0.027 0.000 0.639 130 A CB -0.930 18.088 19.000 0.030 0.000 0.820 130 A HN 0.430 nan 8.150 nan 0.000 0.451 131 G N -0.725 108.068 108.800 -0.012 0.000 3.295 131 G HA2 0.288 4.247 3.960 -0.000 0.000 0.231 131 G HA3 0.288 4.247 3.960 -0.000 0.000 0.231 131 G C -0.156 174.680 174.900 -0.106 0.000 1.277 131 G CA -0.108 44.971 45.100 -0.035 0.000 1.013 131 G HN 0.518 nan 8.290 nan 0.000 0.509 132 N N -0.129 118.479 118.700 -0.153 0.000 2.504 132 N HA 0.450 5.190 4.740 -0.000 0.000 0.280 132 N C -0.698 174.816 175.510 0.007 0.000 1.052 132 N CA -0.462 52.352 53.050 -0.394 0.000 0.887 132 N CB 2.120 39.810 38.487 -1.329 0.000 1.323 132 N HN -0.030 nan 8.380 nan 0.000 0.509 133 L N 1.143 122.446 121.223 0.133 0.000 2.343 133 L HA 0.638 4.978 4.340 -0.000 0.000 0.275 133 L C -0.301 176.787 176.870 0.363 0.000 1.056 133 L CA -0.901 54.132 54.840 0.323 0.000 0.804 133 L CB 1.361 43.545 42.059 0.208 0.000 1.203 133 L HN 0.525 nan 8.230 nan 0.000 0.440 134 C N 2.732 122.166 119.300 0.225 0.000 2.431 134 C HA 0.456 4.916 4.460 -0.000 0.000 0.321 134 C C 1.037 175.947 174.990 -0.134 0.000 1.202 134 C CA -0.664 58.359 59.018 0.008 0.000 1.398 134 C CB 1.559 29.186 27.740 -0.188 0.000 2.047 134 C HN 0.977 nan 8.230 nan 0.000 0.465 135 R N 2.607 123.085 120.500 -0.037 0.000 2.246 135 R HA 0.153 4.493 4.340 -0.000 0.000 0.199 135 R C 1.566 177.820 176.300 -0.077 0.000 0.984 135 R CA 1.945 58.022 56.100 -0.038 0.000 1.015 135 R CB -0.695 29.607 30.300 0.002 0.000 0.930 135 R HN 0.916 nan 8.270 nan 0.000 0.475 136 C N -1.842 117.401 119.300 -0.096 0.000 2.538 136 C HA 0.145 4.605 4.460 -0.000 0.000 0.281 136 C C 2.341 177.261 174.990 -0.117 0.000 1.320 136 C CA 0.721 59.687 59.018 -0.086 0.000 1.714 136 C CB -0.636 27.071 27.740 -0.055 0.000 2.095 136 C HN 0.594 nan 8.230 nan 0.000 0.497 137 T N -2.316 112.125 114.554 -0.188 0.000 3.051 137 T HA 0.379 4.729 4.350 -0.000 0.000 0.255 137 T C 1.652 176.262 174.700 -0.150 0.000 1.085 137 T CA 1.347 63.348 62.100 -0.165 0.000 1.109 137 T CB -0.177 68.569 68.868 -0.203 0.000 0.921 137 T HN 1.138 nan 8.240 nan 0.000 0.488 138 G N 0.408 109.074 108.800 -0.223 0.000 2.157 138 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.248 138 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.248 138 G C 0.577 175.550 174.900 0.121 0.000 0.979 138 G CA 0.358 45.440 45.100 -0.030 0.000 0.650 138 G HN 0.615 nan 8.290 nan 0.000 0.529 139 Y N -2.524 117.749 120.300 -0.045 0.000 2.865 139 Y HA -0.373 4.177 4.550 -0.000 0.000 0.480 139 Y C 2.881 178.743 175.900 -0.064 0.000 1.252 139 Y CA 2.664 60.728 58.100 -0.060 0.000 2.596 139 Y CB -1.923 36.541 38.460 0.008 0.000 0.917 139 Y HN 1.252 nan 8.280 nan 0.000 0.522 140 A N 0.662 123.550 122.820 0.114 0.000 1.881 140 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 140 A C 0.005 177.593 177.584 0.006 0.000 1.215 140 A CA 2.760 54.830 52.037 0.054 0.000 0.648 140 A CB -1.905 17.123 19.000 0.046 0.000 0.832 140 A HN 0.525 nan 8.150 nan 0.000 0.455 141 P HA -0.084 nan 4.420 nan 0.000 0.221 141 P C 1.429 178.691 177.300 -0.062 0.000 1.150 141 P CA 1.059 64.161 63.100 0.003 0.000 0.800 141 P CB -0.169 31.550 31.700 0.032 0.000 0.787 142 I N -0.867 119.641 120.570 -0.103 0.000 2.546 142 I HA -0.152 4.017 4.170 -0.000 0.000 0.255 142 I C 2.648 178.674 176.117 -0.151 0.000 1.163 142 I CA 0.656 61.853 61.300 -0.172 0.000 1.457 142 I CB -0.410 37.399 38.000 -0.318 0.000 1.092 142 I HN -0.100 nan 8.210 nan 0.000 0.434 143 L N 0.694 121.857 121.223 -0.100 0.000 1.961 143 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 143 L C 2.860 179.607 176.870 -0.206 0.000 1.072 143 L CA 1.594 56.356 54.840 -0.130 0.000 0.749 143 L CB -0.315 41.721 42.059 -0.038 0.000 0.889 143 L HN 0.156 nan 8.230 nan 0.000 0.432 144 R N -0.316 120.067 120.500 -0.195 0.000 2.134 144 R HA -0.263 4.077 4.340 -0.000 0.000 0.248 144 R C 2.230 178.240 176.300 -0.484 0.000 1.143 144 R CA 1.727 57.618 56.100 -0.347 0.000 0.957 144 R CB -0.738 29.315 30.300 -0.411 0.000 0.867 144 R HN 0.508 nan 8.270 nan 0.000 0.441 145 A N 1.034 123.631 122.820 -0.372 0.000 1.940 145 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 145 A C 2.378 179.839 177.584 -0.205 0.000 1.176 145 A CA 1.749 53.638 52.037 -0.246 0.000 0.631 145 A CB -0.648 18.296 19.000 -0.094 0.000 0.814 145 A HN 0.446 nan 8.150 nan 0.000 0.446 146 A N -0.514 122.131 122.820 -0.293 0.000 1.930 146 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 146 A C 1.935 179.354 177.584 -0.275 0.000 1.175 146 A CA 1.623 53.415 52.037 -0.409 0.000 0.627 146 A CB -0.428 17.964 19.000 -1.014 0.000 0.815 146 A HN 0.624 nan 8.150 nan 0.000 0.443 147 E N -0.372 119.689 120.200 -0.231 0.000 2.047 147 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 147 E C 2.177 178.766 176.600 -0.018 0.000 0.987 147 E CA 0.944 57.312 56.400 -0.053 0.000 0.799 147 E CB -0.230 29.443 29.700 -0.045 0.000 0.752 147 E HN 0.587 nan 8.360 nan 0.000 0.449 148 A N 0.619 123.392 122.820 -0.078 0.000 2.168 148 A HA 0.059 4.379 4.320 -0.000 0.000 0.215 148 A C 2.081 179.689 177.584 0.040 0.000 1.152 148 A CA 1.245 53.279 52.037 -0.006 0.000 0.716 148 A CB -0.172 18.834 19.000 0.011 0.000 0.794 148 A HN 0.266 nan 8.150 nan 0.000 0.465 149 A N -0.798 122.044 122.820 0.038 0.000 2.195 149 A HA 0.507 4.826 4.320 -0.000 0.000 0.210 149 A C 2.216 179.913 177.584 0.188 0.000 1.165 149 A CA 1.082 53.165 52.037 0.077 0.000 0.806 149 A CB -0.534 18.486 19.000 0.034 0.000 0.847 149 A HN 0.797 nan 8.150 nan 0.000 0.482 150 A N 0.303 123.232 122.820 0.181 0.000 1.883 150 A HA 0.082 4.402 4.320 -0.000 0.000 0.217 150 A C 1.915 179.588 177.584 0.148 0.000 1.186 150 A CA 1.509 53.672 52.037 0.209 0.000 0.624 150 A CB -1.225 17.883 19.000 0.179 0.000 0.822 150 A HN 0.882 nan 8.150 nan 0.000 0.444 151 G N 0.479 109.344 108.800 0.109 0.000 3.284 151 G HA2 0.429 4.389 3.960 -0.000 0.000 0.251 151 G HA3 0.429 4.389 3.960 -0.000 0.000 0.251 151 G C -0.295 174.657 174.900 0.087 0.000 0.913 151 G CA -0.145 45.000 45.100 0.076 0.000 1.947 151 G HN 0.393 nan 8.290 nan 0.000 0.635 152 E N 0.794 121.075 120.200 0.135 0.000 2.335 152 E HA 0.203 4.553 4.350 -0.000 0.000 0.280 152 E C -2.847 173.834 176.600 0.135 0.000 0.918 152 E CA -1.698 54.774 56.400 0.121 0.000 0.765 152 E CB 2.583 32.343 29.700 0.100 0.000 1.218 152 E HN 0.016 nan 8.360 nan 0.000 0.425 153 P HA 0.056 nan 4.420 nan 0.000 0.261 153 P C -2.396 174.938 177.300 0.057 0.000 1.183 153 P CA -0.798 62.315 63.100 0.021 0.000 0.761 153 P CB -0.616 31.087 31.700 0.005 0.000 0.785 154 P HA -0.081 nan 4.420 nan 0.000 0.266 154 P C -0.015 177.176 177.300 -0.182 0.000 1.180 154 P CA 0.567 63.666 63.100 -0.001 0.000 0.765 154 P CB 0.217 31.857 31.700 -0.100 0.000 0.806 155 A N 2.547 125.125 122.820 -0.403 0.000 2.484 155 A HA 0.082 4.402 4.320 -0.000 0.000 0.268 155 A C 1.197 178.393 177.584 -0.646 0.000 1.114 155 A CA 0.033 51.519 52.037 -0.918 0.000 0.780 155 A CB -0.492 17.611 19.000 -1.494 0.000 1.061 155 A HN 0.689 nan 8.150 nan 0.000 0.505 156 D N 1.889 122.072 120.400 -0.362 0.000 2.117 156 D HA -0.273 4.366 4.640 -0.000 0.000 0.197 156 D C 1.324 177.594 176.300 -0.051 0.000 0.987 156 D CA 1.684 55.623 54.000 -0.102 0.000 0.829 156 D CB -0.479 40.360 40.800 0.066 0.000 0.961 156 D HN 0.838 nan 8.370 nan 0.000 0.460 157 W N 0.805 122.123 121.300 0.029 0.000 2.465 157 W HA 0.140 4.800 4.660 -0.000 0.000 0.268 157 W C 1.463 178.007 176.519 0.041 0.000 1.242 157 W CA 0.025 57.389 57.345 0.032 0.000 1.248 157 W CB -0.517 28.960 29.460 0.028 0.000 1.118 157 W HN -0.039 nan 8.180 nan 0.000 0.587 158 L N 0.937 121.937 121.223 -0.372 0.000 2.131 158 L HA -0.119 4.221 4.340 -0.000 0.000 0.206 158 L C 2.758 179.588 176.870 -0.067 0.000 1.087 158 L CA 1.429 56.164 54.840 -0.175 0.000 0.767 158 L CB -0.642 41.261 42.059 -0.260 0.000 0.917 158 L HN 0.133 nan 8.230 nan 0.000 0.441 159 Q N -0.147 119.603 119.800 -0.084 0.000 2.311 159 Q HA -0.042 4.298 4.340 -0.000 0.000 0.203 159 Q C 2.280 178.288 176.000 0.014 0.000 0.954 159 Q CA 1.014 56.799 55.803 -0.031 0.000 0.885 159 Q CB -0.252 28.460 28.738 -0.043 0.000 0.963 159 Q HN 0.460 nan 8.270 nan 0.000 0.471 160 A N 1.778 124.620 122.820 0.037 0.000 2.131 160 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 160 A C 1.328 178.958 177.584 0.077 0.000 1.158 160 A CA 1.533 53.609 52.037 0.065 0.000 0.665 160 A CB -0.301 18.756 19.000 0.093 0.000 0.795 160 A HN 0.202 nan 8.150 nan 0.000 0.460 161 D N 0.188 120.629 120.400 0.069 0.000 2.264 161 D HA -0.016 4.624 4.640 -0.000 0.000 0.208 161 D C 2.152 178.517 176.300 0.108 0.000 0.966 161 D CA 1.092 55.138 54.000 0.077 0.000 0.864 161 D CB -0.360 40.465 40.800 0.041 0.000 0.933 161 D HN 0.453 nan 8.370 nan 0.000 0.499 162 A N 1.363 124.229 122.820 0.077 0.000 1.927 162 A HA -0.197 4.122 4.320 -0.000 0.000 0.220 162 A C 2.070 179.713 177.584 0.099 0.000 1.185 162 A CA 1.991 54.073 52.037 0.075 0.000 0.639 162 A CB -0.752 18.274 19.000 0.043 0.000 0.820 162 A HN 0.243 nan 8.150 nan 0.000 0.451 163 A N -1.741 121.138 122.820 0.098 0.000 2.233 163 A HA 0.393 4.713 4.320 -0.000 0.000 0.230 163 A C 0.277 177.938 177.584 0.128 0.000 1.347 163 A CA -0.117 51.972 52.037 0.087 0.000 1.087 163 A CB -1.002 18.038 19.000 0.067 0.000 0.871 163 A HN 0.499 nan 8.150 nan 0.000 0.519 164 F N -0.879 119.080 119.950 0.016 0.000 2.425 164 F HA 0.444 4.971 4.527 -0.000 0.000 0.331 164 F C 1.300 177.109 175.800 0.016 0.000 1.085 164 F CA 0.407 58.417 58.000 0.018 0.000 1.028 164 F CB 1.283 40.300 39.000 0.027 0.000 1.177 164 F HN 0.126 nan 8.300 nan 0.000 0.487 165 T N 4.018 117.781 114.554 -1.319 0.000 4.210 165 T HA -0.192 4.158 4.350 -0.000 0.000 0.329 165 T C -0.638 173.849 174.700 -0.355 0.000 0.793 165 T CA 1.472 63.048 62.100 -0.873 0.000 1.935 165 T CB -1.550 66.921 68.868 -0.661 0.000 1.918 165 T HN 0.532 nan 8.240 nan 0.000 0.875 180 A N 1.840 124.719 122.820 0.099 0.000 2.435 180 A HA 0.193 4.513 4.320 -0.000 0.000 0.686 180 A C -0.997 176.643 177.584 0.093 0.000 0.138 180 A CA -0.687 51.414 52.037 0.107 0.000 0.025 180 A CB -1.344 17.771 19.000 0.192 0.000 3.974 180 A HN 0.462 nan 8.150 nan 0.000 0.548 181 F N 3.652 123.453 119.950 -0.248 0.000 2.396 181 F HA 0.698 5.224 4.527 -0.000 0.000 0.343 181 F C -0.083 175.538 175.800 -0.298 0.000 1.104 181 F CA -1.176 56.554 58.000 -0.450 0.000 1.161 181 F CB 1.188 39.494 39.000 -1.157 0.000 1.146 181 F HN 0.470 nan 8.300 nan 0.000 0.522 182 L N 8.654 129.426 121.223 -0.751 0.000 2.445 182 L HA 0.377 4.717 4.340 -0.000 0.000 0.252 182 L C -2.139 174.235 176.870 -0.826 0.000 1.105 182 L CA -1.671 52.793 54.840 -0.626 0.000 0.943 182 L CB 0.557 42.422 42.059 -0.322 0.000 1.277 182 L HN 0.446 nan 8.230 nan 0.000 0.465 183 P HA 0.091 nan 4.420 nan 0.000 0.269 183 P C -0.128 176.996 177.300 -0.294 0.000 1.209 183 P CA -0.041 62.634 63.100 -0.708 0.000 0.776 183 P CB 1.539 32.894 31.700 -0.575 0.000 0.876 184 E N 0.312 120.421 120.200 -0.152 0.000 2.340 184 E HA 0.044 4.394 4.350 -0.000 0.000 0.198 184 E C 0.687 177.268 176.600 -0.032 0.000 0.961 184 E CA 0.875 57.234 56.400 -0.069 0.000 0.905 184 E CB 0.341 30.015 29.700 -0.045 0.000 0.884 184 E HN 0.623 nan 8.360 nan 0.000 0.491 185 T N -2.218 112.328 114.554 -0.014 0.000 2.907 185 T HA 0.341 4.691 4.350 -0.000 0.000 0.292 185 T C 0.984 175.709 174.700 0.042 0.000 1.043 185 T CA -0.645 61.468 62.100 0.021 0.000 1.003 185 T CB 1.953 70.847 68.868 0.044 0.000 1.084 185 T HN -0.270 nan 8.240 nan 0.000 0.483 186 S N 1.053 116.795 115.700 0.069 0.000 2.400 186 S HA -0.128 4.342 4.470 -0.000 0.000 0.232 186 S C 1.366 176.076 174.600 0.184 0.000 1.025 186 S CA 1.398 59.677 58.200 0.132 0.000 0.993 186 S CB -0.491 62.815 63.200 0.176 0.000 0.808 186 S HN 0.790 nan 8.310 nan 0.000 0.478 187 D N 1.991 122.479 120.400 0.147 0.000 2.077 187 D HA 0.028 4.668 4.640 -0.000 0.000 0.196 187 D C 2.274 178.691 176.300 0.194 0.000 0.986 187 D CA 1.346 55.444 54.000 0.162 0.000 0.829 187 D CB -0.717 40.154 40.800 0.118 0.000 0.983 187 D HN 0.361 nan 8.370 nan 0.000 0.453 188 A N 0.705 123.631 122.820 0.176 0.000 1.948 188 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 188 A C 2.153 179.947 177.584 0.351 0.000 1.177 188 A CA 1.446 53.631 52.037 0.246 0.000 0.636 188 A CB -0.809 18.324 19.000 0.220 0.000 0.815 188 A HN 0.272 nan 8.150 nan 0.000 0.449 189 L N -0.330 121.039 121.223 0.244 0.000 1.976 189 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 189 L C 2.701 179.778 176.870 0.345 0.000 1.071 189 L CA 2.445 57.424 54.840 0.232 0.000 0.746 189 L CB -1.054 40.948 42.059 -0.095 0.000 0.890 189 L HN 0.339 nan 8.230 nan 0.000 0.432 190 A N -0.394 122.644 122.820 0.363 0.000 1.884 190 A HA -0.313 4.007 4.320 -0.000 0.000 0.219 190 A C 1.972 179.796 177.584 0.400 0.000 1.197 190 A CA 2.259 54.622 52.037 0.543 0.000 0.637 190 A CB -1.229 18.061 19.000 0.483 0.000 0.827 190 A HN 0.622 nan 8.150 nan 0.000 0.450 191 D N -1.526 119.065 120.400 0.319 0.000 2.120 191 D HA -0.222 4.418 4.640 -0.000 0.000 0.191 191 D C 1.561 178.030 176.300 0.281 0.000 0.994 191 D CA 1.650 55.800 54.000 0.249 0.000 0.838 191 D CB -0.752 40.180 40.800 0.219 0.000 0.976 191 D HN 0.742 nan 8.370 nan 0.000 0.447 192 W N 0.293 121.688 121.300 0.158 0.000 2.321 192 W HA -0.319 4.341 4.660 -0.000 0.000 0.306 192 W C 2.336 179.046 176.519 0.318 0.000 1.217 192 W CA 1.488 58.916 57.345 0.139 0.000 1.257 192 W CB -0.512 28.873 29.460 -0.124 0.000 1.145 192 W HN 0.027 nan 8.180 nan 0.000 0.509 193 Y N 0.492 121.009 120.300 0.363 0.000 2.145 193 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 193 Y C 2.321 178.212 175.900 -0.015 0.000 1.145 193 Y CA 1.858 60.047 58.100 0.149 0.000 1.148 193 Y CB -1.361 37.274 38.460 0.290 0.000 0.981 193 Y HN 0.017 nan 8.280 nan 0.000 0.507 194 L N 0.557 121.821 121.223 0.068 0.000 2.137 194 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 194 L C 2.224 178.971 176.870 -0.205 0.000 1.085 194 L CA 2.333 57.122 54.840 -0.085 0.000 0.760 194 L CB -1.303 40.763 42.059 0.011 0.000 0.893 194 L HN 0.279 nan 8.230 nan 0.000 0.434 195 A N -2.554 120.103 122.820 -0.272 0.000 2.081 195 A HA 0.015 4.335 4.320 -0.000 0.000 0.214 195 A C 0.696 177.790 177.584 -0.817 0.000 1.158 195 A CA 0.368 52.099 52.037 -0.511 0.000 0.724 195 A CB -0.386 18.275 19.000 -0.566 0.000 0.826 195 A HN 0.649 nan 8.150 nan 0.000 0.463 196 H N -0.342 118.401 119.070 -0.544 0.000 2.348 196 H HA 0.177 4.733 4.556 -0.000 0.000 0.232 196 H C -2.101 173.028 175.328 -0.331 0.000 1.419 196 H CA -1.550 54.187 56.048 -0.519 0.000 1.416 196 H CB 0.627 29.860 29.762 -0.882 0.000 1.510 196 H HN 0.326 nan 8.280 nan 0.000 0.507 197 P HA -0.177 nan 4.420 nan 0.000 0.218 197 P C 1.217 178.474 177.300 -0.070 0.000 1.148 197 P CA 1.153 64.062 63.100 -0.317 0.000 0.822 197 P CB 0.677 32.240 31.700 -0.228 0.000 0.784 198 E N -0.267 119.932 120.200 -0.001 0.000 2.442 198 E HA 0.210 4.560 4.350 -0.000 0.000 0.195 198 E C 0.863 177.556 176.600 0.156 0.000 1.030 198 E CA -0.160 56.282 56.400 0.071 0.000 0.869 198 E CB -0.663 29.056 29.700 0.032 0.000 0.857 198 E HN 0.159 nan 8.360 nan 0.000 0.505 199 A N -0.044 122.900 122.820 0.207 0.000 2.609 199 A HA 0.057 4.377 4.320 -0.000 0.000 0.235 199 A C 0.268 178.007 177.584 0.258 0.000 1.092 199 A CA 0.605 52.798 52.037 0.261 0.000 0.780 199 A CB 0.123 19.338 19.000 0.358 0.000 1.031 199 A HN 0.147 nan 8.150 nan 0.000 0.515 200 T N 2.243 116.914 114.554 0.195 0.000 2.756 200 T HA 0.501 4.851 4.350 -0.000 0.000 0.290 200 T C -0.260 174.451 174.700 0.017 0.000 0.985 200 T CA -0.162 62.021 62.100 0.138 0.000 0.955 200 T CB 0.352 69.308 68.868 0.146 0.000 0.930 200 T HN 0.417 nan 8.240 nan 0.000 0.451 201 L N 4.797 126.006 121.223 -0.024 0.000 2.264 201 L HA 0.560 4.900 4.340 -0.000 0.000 0.289 201 L C -0.334 176.435 176.870 -0.169 0.000 1.044 201 L CA -0.689 54.061 54.840 -0.151 0.000 0.807 201 L CB 0.943 42.878 42.059 -0.207 0.000 1.192 201 L HN 0.528 nan 8.230 nan 0.000 0.425 202 I N 2.552 122.964 120.570 -0.264 0.000 2.389 202 I HA 0.417 4.587 4.170 -0.000 0.000 0.288 202 I C 0.509 176.567 176.117 -0.098 0.000 0.999 202 I CA -0.071 61.096 61.300 -0.222 0.000 1.129 202 I CB 1.919 39.693 38.000 -0.377 0.000 1.288 202 I HN 0.756 nan 8.210 nan 0.000 0.444 203 A N 4.883 127.665 122.820 -0.063 0.000 2.579 203 A HA 0.468 4.788 4.320 -0.000 0.000 0.220 203 A C 1.857 179.431 177.584 -0.016 0.000 2.352 203 A CA 0.807 52.822 52.037 -0.037 0.000 1.183 203 A CB -1.205 17.768 19.000 -0.045 0.000 1.311 203 A HN 0.699 nan 8.150 nan 0.000 0.534 204 G N -1.653 107.129 108.800 -0.031 0.000 2.394 204 G HA2 0.305 4.265 3.960 -0.000 0.000 0.214 204 G HA3 0.305 4.265 3.960 -0.000 0.000 0.214 204 G C 1.311 176.193 174.900 -0.029 0.000 1.176 204 G CA 1.372 46.454 45.100 -0.030 0.000 0.786 204 G HN 2.030 nan 8.290 nan 0.000 0.533 205 G N -1.120 107.646 108.800 -0.057 0.000 2.176 205 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.232 205 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.232 205 G C 1.338 176.168 174.900 -0.117 0.000 0.986 205 G CA 1.326 46.372 45.100 -0.089 0.000 0.643 205 G HN 1.250 nan 8.290 nan 0.000 0.522 206 T N -2.688 111.819 114.554 -0.080 0.000 2.995 206 T HA 0.098 4.448 4.350 -0.000 0.000 0.269 206 T C 1.504 176.147 174.700 -0.096 0.000 1.091 206 T CA 1.750 63.813 62.100 -0.062 0.000 1.128 206 T CB 0.084 68.949 68.868 -0.006 0.000 0.891 206 T HN 0.249 nan 8.240 nan 0.000 0.492 207 D N 0.740 121.052 120.400 -0.147 0.000 2.262 207 D HA 0.106 4.746 4.640 -0.000 0.000 0.212 207 D C 2.244 178.209 176.300 -0.559 0.000 0.964 207 D CA 0.516 54.402 54.000 -0.191 0.000 0.875 207 D CB 0.296 41.056 40.800 -0.067 0.000 0.996 207 D HN 0.275 nan 8.370 nan 0.000 0.497 208 V N 1.938 121.410 119.914 -0.737 0.000 2.427 208 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 208 V C 2.576 178.272 176.094 -0.664 0.000 1.051 208 V CA 1.774 63.330 62.300 -1.239 0.000 1.048 208 V CB -0.532 30.787 31.823 -0.840 0.000 0.666 208 V HN 0.183 nan 8.190 nan 0.000 0.456 209 S N 1.032 116.539 115.700 -0.322 0.000 2.383 209 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 209 S C 1.892 176.454 174.600 -0.064 0.000 1.030 209 S CA 1.409 59.530 58.200 -0.131 0.000 1.002 209 S CB -0.699 62.460 63.200 -0.068 0.000 0.829 209 S HN 0.535 nan 8.310 nan 0.000 0.467 210 L N -0.739 120.435 121.223 -0.081 0.000 2.349 210 L HA -0.079 4.261 4.340 -0.000 0.000 0.220 210 L C 2.290 179.293 176.870 0.221 0.000 1.130 210 L CA 0.999 55.871 54.840 0.054 0.000 0.791 210 L CB -0.883 41.222 42.059 0.076 0.000 0.918 210 L HN 0.431 nan 8.230 nan 0.000 0.444 211 W N -0.292 121.028 121.300 0.032 0.000 2.518 211 W HA -0.014 4.646 4.660 -0.000 0.000 0.273 211 W C 2.457 178.994 176.519 0.030 0.000 1.247 211 W CA 0.855 58.218 57.345 0.031 0.000 1.288 211 W CB -1.013 28.466 29.460 0.032 0.000 1.107 211 W HN 0.093 nan 8.180 nan 0.000 0.586 212 V N 0.012 120.068 119.914 0.236 0.000 2.825 212 V HA -0.079 4.041 4.120 -0.000 0.000 0.246 212 V C 2.095 178.252 176.094 0.105 0.000 1.068 212 V CA 2.435 64.826 62.300 0.151 0.000 1.088 212 V CB -0.472 31.419 31.823 0.113 0.000 0.733 212 V HN 0.121 nan 8.190 nan 0.000 0.468 213 T N -2.363 112.243 114.554 0.088 0.000 2.937 213 T HA 0.041 4.391 4.350 -0.000 0.000 0.260 213 T C 1.889 176.631 174.700 0.071 0.000 1.051 213 T CA 1.089 63.228 62.100 0.066 0.000 1.141 213 T CB -0.153 68.744 68.868 0.048 0.000 0.879 213 T HN 0.473 nan 8.240 nan 0.000 0.459 214 K N 1.121 121.574 120.400 0.089 0.000 2.225 214 K HA 0.444 4.764 4.320 -0.000 0.000 0.204 214 K C 2.538 179.188 176.600 0.082 0.000 1.047 214 K CA 0.881 57.216 56.287 0.080 0.000 0.970 214 K CB -0.365 32.183 32.500 0.079 0.000 0.939 214 K HN 0.362 nan 8.250 nan 0.000 0.472 215 A N 1.495 124.380 122.820 0.109 0.000 2.235 215 A HA 0.119 4.439 4.320 -0.000 0.000 0.208 215 A C 0.932 178.561 177.584 0.074 0.000 1.172 215 A CA 0.190 52.277 52.037 0.083 0.000 0.786 215 A CB -0.558 18.490 19.000 0.081 0.000 0.804 215 A HN 0.399 nan 8.150 nan 0.000 0.479 216 L N -1.570 119.706 121.223 0.088 0.000 3.717 216 L HA -0.237 4.103 4.340 -0.000 0.000 0.414 216 L C 0.809 177.724 176.870 0.075 0.000 1.228 216 L CA 0.186 55.070 54.840 0.073 0.000 0.918 216 L CB -1.558 40.533 42.059 0.052 0.000 1.865 216 L HN 0.559 nan 8.230 nan 0.000 0.922 217 R N 0.364 120.925 120.500 0.102 0.000 2.574 217 R HA 0.409 4.749 4.340 -0.000 0.000 0.266 217 R C 0.021 176.383 176.300 0.103 0.000 1.157 217 R CA -0.444 55.712 56.100 0.095 0.000 1.187 217 R CB 0.809 31.176 30.300 0.112 0.000 1.179 217 R HN 0.118 nan 8.270 nan 0.000 0.600 218 D N 1.097 121.553 120.400 0.093 0.000 2.788 218 D HA 0.232 4.872 4.640 -0.000 0.000 0.247 218 D C -1.513 174.846 176.300 0.098 0.000 1.236 218 D CA -0.448 53.606 54.000 0.090 0.000 0.898 218 D CB 1.113 41.953 40.800 0.066 0.000 1.401 218 D HN 0.301 nan 8.370 nan 0.000 0.549 219 L N 4.711 126.001 121.223 0.111 0.000 2.294 219 L HA 0.523 4.863 4.340 -0.000 0.000 0.283 219 L C -2.128 174.797 176.870 0.092 0.000 1.015 219 L CA -1.570 53.340 54.840 0.117 0.000 0.831 219 L CB 1.433 43.580 42.059 0.146 0.000 1.217 219 L HN 0.183 nan 8.230 nan 0.000 0.420 220 P HA 0.319 nan 4.420 nan 0.000 0.283 220 P C -0.853 176.505 177.300 0.098 0.000 1.278 220 P CA -0.745 62.404 63.100 0.083 0.000 0.834 220 P CB 0.763 32.507 31.700 0.074 0.000 1.150 221 E N -1.205 119.061 120.200 0.110 0.000 3.439 221 E HA -0.070 4.280 4.350 -0.000 0.000 0.149 221 E C -1.650 175.049 176.600 0.165 0.000 1.846 221 E CA 0.299 56.793 56.400 0.157 0.000 0.770 221 E CB -1.164 28.622 29.700 0.143 0.000 1.082 221 E HN 0.145 nan 8.360 nan 0.000 0.357 222 V N 1.791 121.777 119.914 0.119 0.000 2.789 222 V HA 0.934 5.054 4.120 -0.000 0.000 0.311 222 V C -0.088 175.905 176.094 -0.169 0.000 1.073 222 V CA -0.072 62.199 62.300 -0.049 0.000 0.921 222 V CB 2.047 33.761 31.823 -0.181 0.000 1.009 222 V HN 0.671 nan 8.190 nan 0.000 0.426 223 A N 3.794 126.415 122.820 -0.332 0.000 2.422 223 A HA 0.891 5.211 4.320 -0.000 0.000 0.302 223 A C -1.413 175.829 177.584 -0.570 0.000 1.041 223 A CA -0.385 51.388 52.037 -0.440 0.000 0.708 223 A CB 1.126 19.895 19.000 -0.386 0.000 1.257 223 A HN 0.616 nan 8.150 nan 0.000 0.414 224 F N 2.484 122.285 119.950 -0.248 0.000 2.388 224 F HA 0.338 4.865 4.527 -0.000 0.000 0.358 224 F C 1.140 176.811 175.800 -0.215 0.000 1.122 224 F CA -0.375 57.515 58.000 -0.184 0.000 1.056 224 F CB 1.553 40.486 39.000 -0.111 0.000 1.155 224 F HN 0.520 nan 8.300 nan 0.000 0.461 225 L N 1.470 122.662 121.223 -0.052 0.000 2.395 225 L HA -0.083 4.256 4.340 -0.000 0.000 0.218 225 L C 2.140 178.956 176.870 -0.090 0.000 1.130 225 L CA 0.631 55.402 54.840 -0.115 0.000 0.826 225 L CB -0.585 41.388 42.059 -0.143 0.000 0.941 225 L HN 0.671 nan 8.230 nan 0.000 0.451 226 S N -1.624 114.027 115.700 -0.083 0.000 2.500 226 S HA -0.159 4.311 4.470 -0.000 0.000 0.239 226 S C 1.352 175.736 174.600 -0.360 0.000 0.989 226 S CA 0.723 58.792 58.200 -0.218 0.000 0.951 226 S CB -0.585 62.455 63.200 -0.267 0.000 0.759 226 S HN 0.510 nan 8.310 nan 0.000 0.523 227 H N -0.408 118.601 119.070 -0.101 0.000 2.537 227 H HA 0.317 4.873 4.556 -0.000 0.000 0.295 227 H C -0.484 174.781 175.328 -0.104 0.000 1.054 227 H CA -0.430 55.554 56.048 -0.106 0.000 1.156 227 H CB -0.207 29.479 29.762 -0.126 0.000 1.468 227 H HN 0.382 nan 8.280 nan 0.000 0.551 228 C N 2.627 121.906 119.300 -0.036 0.000 2.125 228 C HA 0.143 4.603 4.460 -0.000 0.000 0.355 228 C C 1.833 176.805 174.990 -0.030 0.000 1.047 228 C CA -0.851 58.146 59.018 -0.036 0.000 1.501 228 C CB -0.112 27.595 27.740 -0.055 0.000 1.783 228 C HN 0.490 nan 8.230 nan 0.000 0.455 229 K N 1.820 122.209 120.400 -0.019 0.000 2.089 229 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 229 K C 1.532 178.123 176.600 -0.015 0.000 1.048 229 K CA 2.098 58.373 56.287 -0.020 0.000 0.926 229 K CB -0.110 32.384 32.500 -0.010 0.000 0.714 229 K HN 0.787 nan 8.250 nan 0.000 0.448 230 D N 0.722 121.120 120.400 -0.003 0.000 2.378 230 D HA -0.150 4.490 4.640 -0.000 0.000 0.222 230 D C 1.523 177.831 176.300 0.013 0.000 0.980 230 D CA 0.647 54.651 54.000 0.008 0.000 0.907 230 D CB -0.237 40.575 40.800 0.020 0.000 0.899 230 D HN 0.198 nan 8.370 nan 0.000 0.527 231 L N -0.593 120.633 121.223 0.005 0.000 2.607 231 L HA 0.327 4.667 4.340 -0.000 0.000 0.228 231 L C 0.958 177.821 176.870 -0.012 0.000 1.123 231 L CA 0.235 55.084 54.840 0.015 0.000 0.890 231 L CB 0.188 42.254 42.059 0.012 0.000 1.103 231 L HN 0.074 nan 8.230 nan 0.000 0.468 232 A N -0.509 122.294 122.820 -0.028 0.000 2.985 232 A HA 0.370 4.690 4.320 -0.000 0.000 0.303 232 A C -0.303 177.250 177.584 -0.051 0.000 1.048 232 A CA -0.372 51.637 52.037 -0.047 0.000 1.016 232 A CB 0.039 19.005 19.000 -0.057 0.000 1.118 232 A HN 0.108 nan 8.150 nan 0.000 0.529 233 Q N -0.031 119.741 119.800 -0.047 0.000 2.306 233 Q HA 0.563 4.903 4.340 -0.000 0.000 0.265 233 Q C -0.830 175.122 176.000 -0.079 0.000 1.022 233 Q CA -0.297 55.477 55.803 -0.049 0.000 0.853 233 Q CB 2.115 30.837 28.738 -0.025 0.000 1.327 233 Q HN 0.543 nan 8.270 nan 0.000 0.449 234 I N 2.448 122.962 120.570 -0.093 0.000 2.354 234 I HA 0.370 4.539 4.170 -0.000 0.000 0.286 234 I C -0.049 176.043 176.117 -0.042 0.000 1.007 234 I CA -0.436 60.772 61.300 -0.153 0.000 1.167 234 I CB 0.980 38.812 38.000 -0.279 0.000 1.320 234 I HN 0.197 nan 8.210 nan 0.000 0.458 235 R N 4.574 125.071 120.500 -0.005 0.000 2.338 235 R HA 0.315 4.655 4.340 -0.000 0.000 0.317 235 R C -0.383 175.989 176.300 0.120 0.000 0.968 235 R CA -0.720 55.410 56.100 0.049 0.000 0.849 235 R CB 1.950 32.262 30.300 0.021 0.000 1.128 235 R HN 0.504 nan 8.270 nan 0.000 0.448 236 E N 1.645 121.931 120.200 0.144 0.000 2.344 236 E HA 0.052 4.402 4.350 -0.000 0.000 0.270 236 E C -0.685 175.903 176.600 -0.020 0.000 1.021 236 E CA 0.261 56.716 56.400 0.091 0.000 0.887 236 E CB 0.979 30.738 29.700 0.098 0.000 0.997 236 E HN 0.336 nan 8.360 nan 0.000 0.429 237 T N 3.847 118.339 114.554 -0.103 0.000 2.940 237 T HA 0.353 4.703 4.350 -0.000 0.000 0.288 237 T C -1.834 172.801 174.700 -0.108 0.000 1.045 237 T CA -1.914 60.139 62.100 -0.077 0.000 1.018 237 T CB 1.234 70.071 68.868 -0.052 0.000 1.151 237 T HN 0.449 nan 8.240 nan 0.000 0.529 238 P HA -0.014 nan 4.420 nan 0.000 0.217 238 P C -0.263 176.991 177.300 -0.076 0.000 1.150 238 P CA 1.220 64.281 63.100 -0.065 0.000 0.832 238 P CB -0.015 31.660 31.700 -0.041 0.000 0.787 239 D N -1.089 119.268 120.400 -0.072 0.000 2.749 239 D HA 0.514 5.154 4.640 -0.000 0.000 0.338 239 D C 0.647 176.908 176.300 -0.065 0.000 1.236 239 D CA -0.610 53.354 54.000 -0.060 0.000 0.845 239 D CB 0.465 41.246 40.800 -0.032 0.000 1.080 239 D HN 0.272 nan 8.370 nan 0.000 0.497 240 G N -0.281 108.436 108.800 -0.139 0.000 2.409 240 G HA2 0.022 3.982 3.960 -0.000 0.000 0.421 240 G HA3 0.022 3.982 3.960 -0.000 0.000 0.421 240 G C -1.607 173.149 174.900 -0.239 0.000 1.259 240 G CA -1.241 43.776 45.100 -0.140 0.000 1.011 240 G HN 0.161 nan 8.290 nan 0.000 0.497 241 Y N 0.051 120.405 120.300 0.090 0.000 2.409 241 Y HA 0.611 5.161 4.550 -0.000 0.000 0.343 241 Y C 0.926 176.813 175.900 -0.021 0.000 0.973 241 Y CA 0.034 58.167 58.100 0.055 0.000 1.064 241 Y CB 2.476 41.011 38.460 0.124 0.000 1.207 241 Y HN 0.948 nan 8.280 nan 0.000 0.452 242 G N 3.298 112.159 108.800 0.101 0.000 2.370 242 G HA2 0.636 4.596 3.960 -0.000 0.000 0.317 242 G HA3 0.636 4.596 3.960 -0.000 0.000 0.317 242 G C -1.112 173.759 174.900 -0.049 0.000 1.162 242 G CA -0.519 44.590 45.100 0.015 0.000 0.922 242 G HN 0.599 nan 8.290 nan 0.000 0.454 243 I N 2.644 123.171 120.570 -0.073 0.000 2.382 243 I HA 0.300 4.470 4.170 -0.000 0.000 0.285 243 I C 1.094 177.161 176.117 -0.083 0.000 1.007 243 I CA -0.694 60.531 61.300 -0.125 0.000 1.142 243 I CB 1.738 39.641 38.000 -0.162 0.000 1.289 243 I HN 0.564 nan 8.210 nan 0.000 0.453 244 G N 3.673 112.429 108.800 -0.075 0.000 2.484 244 G HA2 0.227 4.187 3.960 -0.000 0.000 0.235 244 G HA3 0.227 4.187 3.960 -0.000 0.000 0.235 244 G C 1.005 175.882 174.900 -0.038 0.000 1.282 244 G CA 0.215 45.290 45.100 -0.042 0.000 0.857 244 G HN 0.831 nan 8.290 nan 0.000 0.571 245 A N 1.492 124.309 122.820 -0.006 0.000 2.015 245 A HA 0.150 4.469 4.320 -0.000 0.000 0.219 245 A C 2.226 179.800 177.584 -0.016 0.000 1.163 245 A CA 1.736 53.773 52.037 0.000 0.000 0.646 245 A CB -0.171 18.861 19.000 0.053 0.000 0.806 245 A HN 1.164 nan 8.150 nan 0.000 0.448 246 G N -0.576 108.209 108.800 -0.025 0.000 3.440 246 G HA2 0.414 4.374 3.960 -0.000 0.000 0.263 246 G HA3 0.414 4.374 3.960 -0.000 0.000 0.263 246 G C -0.105 174.759 174.900 -0.060 0.000 1.236 246 G CA -0.078 44.995 45.100 -0.045 0.000 0.927 246 G HN 0.171 nan 8.290 nan 0.000 0.530 247 V N 2.108 121.982 119.914 -0.067 0.000 2.461 247 V HA 0.298 4.418 4.120 -0.000 0.000 0.275 247 V C 1.066 177.108 176.094 -0.088 0.000 1.047 247 V CA -0.509 61.740 62.300 -0.084 0.000 0.955 247 V CB 1.133 32.892 31.823 -0.108 0.000 0.988 247 V HN 0.470 nan 8.190 nan 0.000 0.471 248 T N 3.594 118.096 114.554 -0.086 0.000 2.900 248 T HA 0.209 4.558 4.350 -0.000 0.000 0.307 248 T C 1.353 175.982 174.700 -0.118 0.000 1.065 248 T CA -0.602 61.444 62.100 -0.090 0.000 1.105 248 T CB 0.627 69.451 68.868 -0.074 0.000 0.979 248 T HN 0.318 nan 8.240 nan 0.000 0.544 249 I N 1.380 121.854 120.570 -0.160 0.000 2.335 249 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 249 I C 2.856 178.877 176.117 -0.160 0.000 1.129 249 I CA 1.621 62.770 61.300 -0.251 0.000 1.402 249 I CB -2.139 35.595 38.000 -0.444 0.000 1.069 249 I HN 0.905 nan 8.210 nan 0.000 0.424 250 A N 1.085 123.844 122.820 -0.102 0.000 1.858 250 A HA -0.115 4.204 4.320 -0.000 0.000 0.216 250 A C 2.613 180.167 177.584 -0.051 0.000 1.190 250 A CA 2.055 54.055 52.037 -0.062 0.000 0.617 250 A CB -0.818 18.156 19.000 -0.043 0.000 0.827 250 A HN 0.402 nan 8.150 nan 0.000 0.443 251 A N -0.608 122.179 122.820 -0.054 0.000 1.902 251 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 251 A C 2.126 179.698 177.584 -0.021 0.000 1.181 251 A CA 1.768 53.783 52.037 -0.037 0.000 0.623 251 A CB -0.638 18.332 19.000 -0.051 0.000 0.818 251 A HN 0.727 nan 8.150 nan 0.000 0.443 252 L N 0.022 121.211 121.223 -0.057 0.000 2.046 252 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 252 L C 2.378 179.267 176.870 0.032 0.000 1.077 252 L CA 2.392 57.208 54.840 -0.039 0.000 0.747 252 L CB -0.742 41.258 42.059 -0.098 0.000 0.896 252 L HN 0.477 nan 8.230 nan 0.000 0.432 253 R N -0.684 119.805 120.500 -0.017 0.000 2.081 253 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 253 R C 2.142 178.453 176.300 0.018 0.000 1.131 253 R CA 1.384 57.481 56.100 -0.004 0.000 0.960 253 R CB -0.344 29.939 30.300 -0.028 0.000 0.856 253 R HN 0.528 nan 8.270 nan 0.000 0.436 254 A N 0.838 123.671 122.820 0.022 0.000 1.845 254 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 254 A C 1.985 179.586 177.584 0.028 0.000 1.195 254 A CA 1.496 53.542 52.037 0.014 0.000 0.616 254 A CB -1.032 17.975 19.000 0.013 0.000 0.832 254 A HN 0.528 nan 8.150 nan 0.000 0.443 255 F N 1.262 121.158 119.950 -0.090 0.000 2.045 255 F HA -0.267 4.260 4.527 -0.000 0.000 0.297 255 F C 2.398 178.122 175.800 -0.127 0.000 1.114 255 F CA 2.013 59.939 58.000 -0.123 0.000 1.207 255 F CB -0.574 38.338 39.000 -0.146 0.000 0.964 255 F HN 0.232 nan 8.300 nan 0.000 0.486 256 A N -0.689 122.164 122.820 0.055 0.000 2.186 256 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 256 A C 1.967 179.469 177.584 -0.136 0.000 1.159 256 A CA 1.547 53.554 52.037 -0.050 0.000 0.680 256 A CB -0.996 18.067 19.000 0.106 0.000 0.787 256 A HN 0.631 nan 8.150 nan 0.000 0.467 257 E N -0.260 119.854 120.200 -0.142 0.000 2.110 257 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 257 E C 1.959 178.468 176.600 -0.152 0.000 0.988 257 E CA 1.202 57.535 56.400 -0.113 0.000 0.804 257 E CB -0.323 29.323 29.700 -0.091 0.000 0.745 257 E HN 0.543 nan 8.360 nan 0.000 0.458 258 G N 0.757 109.411 108.800 -0.243 0.000 2.662 258 G HA2 -0.122 3.837 3.960 -0.000 0.000 0.215 258 G HA3 -0.122 3.837 3.960 -0.000 0.000 0.215 258 G C -0.832 173.906 174.900 -0.271 0.000 1.310 258 G CA 0.630 45.581 45.100 -0.249 0.000 0.849 258 G HN 0.262 nan 8.290 nan 0.000 0.568 259 P HA 0.011 nan 4.420 nan 0.000 0.221 259 P C 0.183 177.144 177.300 -0.566 0.000 1.150 259 P CA 1.046 63.848 63.100 -0.498 0.000 0.800 259 P CB 0.180 31.477 31.700 -0.671 0.000 0.787 260 H N -2.219 116.766 119.070 -0.141 0.000 2.616 260 H HA 0.194 4.750 4.556 -0.000 0.000 0.229 260 H C -1.707 173.583 175.328 -0.063 0.000 1.418 260 H CA -1.658 54.350 56.048 -0.067 0.000 1.248 260 H CB 0.707 30.453 29.762 -0.026 0.000 1.822 260 H HN 0.100 nan 8.280 nan 0.000 0.522 261 P HA -0.192 nan 4.420 nan 0.000 0.216 261 P C 1.538 178.847 177.300 0.015 0.000 1.150 261 P CA 1.512 64.610 63.100 -0.003 0.000 0.843 261 P CB 0.401 32.087 31.700 -0.023 0.000 0.787 262 A N 0.189 123.026 122.820 0.028 0.000 1.858 262 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 262 A C 2.259 179.842 177.584 -0.001 0.000 1.190 262 A CA 1.824 53.862 52.037 0.000 0.000 0.617 262 A CB -1.708 17.285 19.000 -0.011 0.000 0.827 262 A HN 0.220 nan 8.150 nan 0.000 0.443 263 L N -0.419 120.812 121.223 0.012 0.000 2.191 263 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 263 L C 2.508 179.386 176.870 0.013 0.000 1.103 263 L CA 1.934 56.774 54.840 0.000 0.000 0.769 263 L CB -0.551 41.499 42.059 -0.014 0.000 0.908 263 L HN 0.348 nan 8.230 nan 0.000 0.438 264 A N -0.453 122.379 122.820 0.019 0.000 1.873 264 A HA 0.001 4.321 4.320 -0.000 0.000 0.215 264 A C 2.359 179.948 177.584 0.009 0.000 1.186 264 A CA 1.275 53.317 52.037 0.008 0.000 0.616 264 A CB -1.547 17.449 19.000 -0.006 0.000 0.823 264 A HN 0.483 nan 8.150 nan 0.000 0.442 265 G N -0.156 108.649 108.800 0.008 0.000 2.442 265 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.219 265 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.219 265 G C 1.496 176.418 174.900 0.036 0.000 1.141 265 G CA 1.320 46.428 45.100 0.015 0.000 0.763 265 G HN 0.496 nan 8.290 nan 0.000 0.554 266 L N 0.470 121.715 121.223 0.037 0.000 2.027 266 L HA 0.168 4.507 4.340 -0.000 0.000 0.206 266 L C 2.553 179.484 176.870 0.101 0.000 1.074 266 L CA 1.325 56.205 54.840 0.067 0.000 0.745 266 L CB -0.478 41.610 42.059 0.048 0.000 0.898 266 L HN 0.183 nan 8.230 nan 0.000 0.433 267 L N -0.468 120.794 121.223 0.065 0.000 2.450 267 L HA -0.141 4.199 4.340 -0.000 0.000 0.224 267 L C 2.666 179.597 176.870 0.101 0.000 1.149 267 L CA 0.515 55.396 54.840 0.067 0.000 0.816 267 L CB -0.675 41.353 42.059 -0.053 0.000 0.932 267 L HN 0.350 nan 8.230 nan 0.000 0.449 268 R N 1.144 121.689 120.500 0.076 0.000 2.083 268 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 268 R C 1.352 177.713 176.300 0.102 0.000 1.137 268 R CA 1.374 57.513 56.100 0.065 0.000 0.951 268 R CB -0.002 30.320 30.300 0.037 0.000 0.851 268 R HN 0.351 nan 8.270 nan 0.000 0.434 269 R N -0.419 120.157 120.500 0.127 0.000 2.752 269 R HA 0.067 4.407 4.340 -0.000 0.000 0.279 269 R C -0.546 175.857 176.300 0.173 0.000 1.212 269 R CA -0.240 55.942 56.100 0.136 0.000 1.169 269 R CB -0.108 30.274 30.300 0.136 0.000 1.286 269 R HN 0.051 nan 8.270 nan 0.000 0.564 270 F N 1.312 121.282 119.950 0.033 0.000 2.313 270 F HA 0.408 4.935 4.527 -0.000 0.000 0.369 270 F C 0.759 176.572 175.800 0.023 0.000 1.109 270 F CA -0.180 57.837 58.000 0.029 0.000 1.132 270 F CB 0.309 39.322 39.000 0.022 0.000 1.291 270 F HN 0.319 nan 8.300 nan 0.000 0.496 271 A N 3.100 125.882 122.820 -0.064 0.000 5.471 271 A HA -0.177 4.143 4.320 -0.000 0.000 0.292 271 A C 0.200 177.824 177.584 0.066 0.000 2.024 271 A CA 1.014 53.040 52.037 -0.018 0.000 0.716 271 A CB -2.071 16.960 19.000 0.052 0.000 1.221 271 A HN 1.762 nan 8.150 nan 0.000 0.364 272 S N -1.380 114.369 115.700 0.082 0.000 2.627 272 S HA 0.616 5.086 4.470 -0.000 0.000 0.283 272 S C 0.262 174.899 174.600 0.062 0.000 1.127 272 S CA 0.780 59.016 58.200 0.060 0.000 0.863 272 S CB 1.888 65.103 63.200 0.025 0.000 1.121 272 S HN 1.569 nan 8.310 nan 0.000 0.479 273 E N 1.078 121.301 120.200 0.039 0.000 2.097 273 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 273 E C 1.742 178.351 176.600 0.015 0.000 1.000 273 E CA 2.174 58.589 56.400 0.026 0.000 0.804 273 E CB -0.451 29.258 29.700 0.014 0.000 0.740 273 E HN 0.732 nan 8.360 nan 0.000 0.454 274 Q N -0.841 118.961 119.800 0.004 0.000 2.170 274 Q HA -0.080 4.260 4.340 -0.000 0.000 0.203 274 Q C 2.129 178.131 176.000 0.004 0.000 0.976 274 Q CA 1.523 57.321 55.803 -0.009 0.000 0.858 274 Q CB 0.049 28.770 28.738 -0.027 0.000 0.907 274 Q HN 0.207 nan 8.270 nan 0.000 0.433 275 V N -0.093 119.839 119.914 0.031 0.000 2.725 275 V HA -0.108 4.012 4.120 -0.000 0.000 0.247 275 V C 2.008 178.144 176.094 0.069 0.000 1.058 275 V CA 1.109 63.440 62.300 0.051 0.000 1.080 275 V CB -0.295 31.575 31.823 0.078 0.000 0.713 275 V HN 0.252 nan 8.190 nan 0.000 0.465 276 R N -0.052 120.496 120.500 0.080 0.000 2.096 276 R HA -0.192 4.148 4.340 -0.000 0.000 0.240 276 R C 2.315 178.612 176.300 -0.004 0.000 1.139 276 R CA 1.436 57.563 56.100 0.044 0.000 0.952 276 R CB -0.338 29.984 30.300 0.037 0.000 0.854 276 R HN 0.455 nan 8.270 nan 0.000 0.436 277 Q N 0.070 119.866 119.800 -0.006 0.000 2.443 277 Q HA -0.104 4.236 4.340 -0.000 0.000 0.213 277 Q C 1.757 177.735 176.000 -0.036 0.000 0.982 277 Q CA 1.507 57.295 55.803 -0.025 0.000 0.894 277 Q CB 0.323 29.046 28.738 -0.025 0.000 0.947 277 Q HN 0.430 nan 8.270 nan 0.000 0.480 278 V N -5.625 114.273 119.914 -0.027 0.000 3.392 278 V HA 0.486 4.606 4.120 -0.000 0.000 0.285 278 V C 0.658 176.734 176.094 -0.030 0.000 1.582 278 V CA 0.125 62.400 62.300 -0.040 0.000 1.034 278 V CB -0.038 31.756 31.823 -0.048 0.000 0.846 278 V HN 0.011 nan 8.190 nan 0.000 0.431 279 A N 2.140 124.958 122.820 -0.004 0.000 2.407 279 A HA 0.649 4.969 4.320 -0.000 0.000 0.248 279 A C 0.607 178.175 177.584 -0.026 0.000 1.082 279 A CA 0.771 52.818 52.037 0.018 0.000 0.785 279 A CB 0.083 19.146 19.000 0.104 0.000 1.020 279 A HN 0.977 nan 8.150 nan 0.000 0.489 280 T N -0.239 114.305 114.554 -0.016 0.000 2.912 280 T HA 0.494 4.844 4.350 -0.000 0.000 0.288 280 T C 0.978 175.660 174.700 -0.031 0.000 1.030 280 T CA -0.384 61.692 62.100 -0.041 0.000 1.020 280 T CB 1.068 69.916 68.868 -0.033 0.000 1.056 280 T HN 0.525 nan 8.240 nan 0.000 0.480 281 I N 1.765 122.299 120.570 -0.060 0.000 2.252 281 I HA 0.073 4.243 4.170 -0.000 0.000 0.245 281 I C 2.446 178.566 176.117 0.005 0.000 1.102 281 I CA 1.817 63.089 61.300 -0.047 0.000 1.385 281 I CB -0.694 37.261 38.000 -0.074 0.000 1.064 281 I HN 0.951 nan 8.210 nan 0.000 0.414 282 G N 0.113 108.912 108.800 -0.002 0.000 2.513 282 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 282 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 282 G C 1.599 176.536 174.900 0.060 0.000 1.160 282 G CA 0.847 45.960 45.100 0.021 0.000 0.767 282 G HN 0.540 nan 8.290 nan 0.000 0.571 283 G N 0.227 109.060 108.800 0.055 0.000 2.408 283 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 283 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 283 G C 1.621 176.600 174.900 0.131 0.000 1.150 283 G CA 1.035 46.183 45.100 0.079 0.000 0.776 283 G HN 0.544 nan 8.290 nan 0.000 0.542 284 N N 0.171 118.952 118.700 0.135 0.000 2.166 284 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 284 N C 2.229 177.879 175.510 0.233 0.000 1.019 284 N CA 0.879 54.049 53.050 0.201 0.000 0.856 284 N CB -0.110 38.507 38.487 0.217 0.000 0.993 284 N HN 0.365 nan 8.380 nan 0.000 0.426 285 I N 0.991 121.695 120.570 0.222 0.000 2.233 285 I HA -0.141 4.029 4.170 -0.000 0.000 0.243 285 I C 2.439 178.801 176.117 0.408 0.000 1.093 285 I CA 0.871 62.374 61.300 0.339 0.000 1.380 285 I CB -0.274 37.844 38.000 0.197 0.000 1.067 285 I HN 0.105 nan 8.210 nan 0.000 0.413 286 A N 0.494 123.480 122.820 0.276 0.000 2.125 286 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 286 A C 1.965 179.743 177.584 0.323 0.000 1.156 286 A CA 1.961 54.189 52.037 0.319 0.000 0.671 286 A CB -0.795 18.338 19.000 0.223 0.000 0.794 286 A HN 0.477 nan 8.150 nan 0.000 0.459 287 N N -0.482 118.393 118.700 0.292 0.000 2.354 287 N HA 0.069 4.808 4.740 -0.000 0.000 0.179 287 N C 1.191 176.873 175.510 0.287 0.000 1.021 287 N CA 1.395 54.607 53.050 0.271 0.000 0.887 287 N CB -0.232 38.389 38.487 0.224 0.000 0.974 287 N HN 0.561 nan 8.380 nan 0.000 0.437 288 G N -0.088 108.933 108.800 0.368 0.000 2.203 288 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.263 288 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.263 288 G C 0.020 175.057 174.900 0.228 0.000 1.012 288 G CA 0.817 46.171 45.100 0.424 0.000 0.749 288 G HN 0.641 nan 8.290 nan 0.000 0.512 289 S N 0.608 116.410 115.700 0.170 0.000 2.549 289 S HA 0.508 4.978 4.470 -0.000 0.000 0.279 289 S C 0.000 174.619 174.600 0.031 0.000 1.321 289 S CA -0.442 57.826 58.200 0.113 0.000 1.054 289 S CB 1.320 64.583 63.200 0.104 0.000 0.899 289 S HN 0.171 nan 8.310 nan 0.000 0.497 290 P HA 0.076 nan 4.420 nan 0.000 0.239 290 P C 0.671 177.957 177.300 -0.024 0.000 1.184 290 P CA 0.733 63.823 63.100 -0.018 0.000 0.760 290 P CB -0.057 31.661 31.700 0.030 0.000 0.884 291 I N -1.719 118.849 120.570 -0.004 0.000 4.082 291 I HA 0.170 4.339 4.170 -0.000 0.000 0.337 291 I C 1.354 177.467 176.117 -0.006 0.000 1.352 291 I CA -0.320 60.974 61.300 -0.010 0.000 1.097 291 I CB -0.077 37.916 38.000 -0.012 0.000 1.048 291 I HN -0.134 nan 8.210 nan 0.000 0.393 292 G N 1.268 110.075 108.800 0.012 0.000 2.707 292 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.231 292 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.231 292 G C 0.272 175.215 174.900 0.073 0.000 1.246 292 G CA 0.097 45.232 45.100 0.058 0.000 0.852 292 G HN 0.228 nan 8.290 nan 0.000 0.584 293 D N 0.954 121.459 120.400 0.175 0.000 2.422 293 D HA 0.007 4.647 4.640 -0.000 0.000 0.218 293 D C 2.448 178.867 176.300 0.197 0.000 1.047 293 D CA 0.810 54.925 54.000 0.192 0.000 0.885 293 D CB -0.005 40.950 40.800 0.257 0.000 1.035 293 D HN 0.498 nan 8.370 nan 0.000 0.502 294 G N 2.747 111.693 108.800 0.245 0.000 2.587 294 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 294 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 294 G C -0.785 174.166 174.900 0.084 0.000 1.240 294 G CA 0.880 46.053 45.100 0.122 0.000 0.794 294 G HN 0.226 nan 8.290 nan 0.000 0.580 295 P HA -0.138 nan 4.420 nan 0.000 0.216 295 P C -1.252 176.072 177.300 0.041 0.000 1.167 295 P CA 2.609 65.754 63.100 0.076 0.000 0.914 295 P CB -0.907 30.757 31.700 -0.059 0.000 0.793 296 P HA -0.201 nan 4.420 nan 0.000 0.215 296 P C 1.499 178.788 177.300 -0.019 0.000 1.157 296 P CA 2.315 65.409 63.100 -0.011 0.000 0.874 296 P CB -0.714 30.973 31.700 -0.020 0.000 0.790 297 A N -0.348 122.465 122.820 -0.011 0.000 1.851 297 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 297 A C 2.274 179.839 177.584 -0.031 0.000 1.195 297 A CA 1.811 53.830 52.037 -0.031 0.000 0.622 297 A CB -1.763 17.226 19.000 -0.018 0.000 0.831 297 A HN 0.085 nan 8.150 nan 0.000 0.444 298 L N -0.717 120.502 121.223 -0.007 0.000 2.042 298 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 298 L C 2.581 179.458 176.870 0.011 0.000 1.076 298 L CA 1.539 56.375 54.840 -0.006 0.000 0.749 298 L CB -0.725 41.350 42.059 0.026 0.000 0.893 298 L HN 0.416 nan 8.230 nan 0.000 0.432 299 I N 0.117 120.710 120.570 0.039 0.000 2.099 299 I HA -0.320 3.850 4.170 -0.000 0.000 0.239 299 I C 2.871 178.997 176.117 0.014 0.000 1.066 299 I CA 1.370 62.700 61.300 0.050 0.000 1.324 299 I CB -0.576 37.468 38.000 0.075 0.000 1.037 299 I HN 0.204 nan 8.210 nan 0.000 0.401 300 A N 1.189 124.000 122.820 -0.015 0.000 1.958 300 A HA -0.281 4.039 4.320 -0.000 0.000 0.221 300 A C 2.302 179.870 177.584 -0.026 0.000 1.178 300 A CA 2.472 54.487 52.037 -0.036 0.000 0.642 300 A CB -0.889 18.066 19.000 -0.075 0.000 0.816 300 A HN 0.673 nan 8.150 nan 0.000 0.453 301 M N -1.618 117.963 119.600 -0.033 0.000 2.505 301 M HA 0.415 4.895 4.480 -0.000 0.000 0.230 301 M C 0.898 177.192 176.300 -0.009 0.000 1.153 301 M CA 0.719 55.999 55.300 -0.035 0.000 0.997 301 M CB -0.356 32.184 32.600 -0.101 0.000 1.606 301 M HN 0.758 nan 8.290 nan 0.000 0.481 302 G N 1.920 110.724 108.800 0.005 0.000 2.359 302 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.298 302 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.298 302 G C 0.063 174.976 174.900 0.023 0.000 1.030 302 G CA 0.234 45.347 45.100 0.021 0.000 1.149 302 G HN 0.984 nan 8.290 nan 0.000 0.512 303 A N -0.165 122.668 122.820 0.021 0.000 2.274 303 A HA 0.987 5.307 4.320 -0.000 0.000 0.297 303 A C 0.824 178.423 177.584 0.024 0.000 1.191 303 A CA 0.539 52.588 52.037 0.021 0.000 0.889 303 A CB 1.058 20.064 19.000 0.011 0.000 1.294 303 A HN 2.163 nan 8.150 nan 0.000 0.506 304 S N -1.351 114.357 115.700 0.013 0.000 2.569 304 S HA 0.662 5.132 4.470 -0.000 0.000 0.280 304 S C -0.995 173.589 174.600 -0.027 0.000 1.111 304 S CA -0.600 57.600 58.200 0.000 0.000 0.887 304 S CB 1.189 64.388 63.200 -0.002 0.000 1.095 304 S HN 1.375 nan 8.310 nan 0.000 0.476 305 L N 1.161 122.350 121.223 -0.056 0.000 2.334 305 L HA 0.834 5.174 4.340 -0.000 0.000 0.272 305 L C -0.764 176.031 176.870 -0.126 0.000 1.020 305 L CA 0.115 54.883 54.840 -0.119 0.000 0.812 305 L CB 2.196 44.133 42.059 -0.203 0.000 1.264 305 L HN 0.897 nan 8.230 nan 0.000 0.439 306 T N 5.068 119.534 114.554 -0.147 0.000 2.892 306 T HA 0.495 4.845 4.350 -0.000 0.000 0.311 306 T C -0.009 174.580 174.700 -0.185 0.000 1.033 306 T CA -0.389 61.630 62.100 -0.135 0.000 0.991 306 T CB 0.437 69.246 68.868 -0.099 0.000 0.981 306 T HN 0.442 nan 8.240 nan 0.000 0.457 307 L N 2.469 123.576 121.223 -0.193 0.000 2.543 307 L HA 0.750 5.089 4.340 -0.000 0.000 0.231 307 L C 0.511 177.209 176.870 -0.287 0.000 1.194 307 L CA -1.082 53.619 54.840 -0.232 0.000 0.823 307 L CB 0.578 42.546 42.059 -0.152 0.000 1.374 307 L HN 0.537 nan 8.230 nan 0.000 0.507 308 R N 0.501 120.761 120.500 -0.401 0.000 2.633 308 R HA 0.367 4.707 4.340 -0.000 0.000 0.255 308 R C -1.546 174.539 176.300 -0.359 0.000 1.106 308 R CA -0.718 55.120 56.100 -0.435 0.000 0.959 308 R CB 1.277 31.218 30.300 -0.599 0.000 1.259 308 R HN 0.620 nan 8.270 nan 0.000 0.453 309 R N 3.247 123.666 120.500 -0.135 0.000 2.631 309 R HA 0.346 4.685 4.340 -0.000 0.000 0.289 309 R C 0.023 176.345 176.300 0.036 0.000 1.303 309 R CA 0.613 56.709 56.100 -0.006 0.000 0.989 309 R CB 1.224 31.512 30.300 -0.021 0.000 1.208 309 R HN 0.990 nan 8.270 nan 0.000 0.461 310 G N 3.143 112.015 108.800 0.120 0.000 3.274 310 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.313 310 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.313 310 G C 0.507 175.459 174.900 0.087 0.000 1.295 310 G CA 0.642 45.808 45.100 0.110 0.000 1.004 310 G HN 0.567 nan 8.290 nan 0.000 0.614 311 Q N 0.177 120.003 119.800 0.044 0.000 2.211 311 Q HA 0.201 4.541 4.340 -0.000 0.000 0.242 311 Q C 0.416 176.418 176.000 0.003 0.000 0.825 311 Q CA -0.268 55.553 55.803 0.030 0.000 0.951 311 Q CB 0.612 29.368 28.738 0.030 0.000 1.130 311 Q HN 0.575 nan 8.270 nan 0.000 0.496 312 E N 1.253 121.448 120.200 -0.008 0.000 2.428 312 E HA 0.132 4.482 4.350 -0.000 0.000 0.257 312 E C -0.324 176.246 176.600 -0.050 0.000 1.197 312 E CA 0.447 56.832 56.400 -0.025 0.000 0.974 312 E CB 0.560 30.245 29.700 -0.025 0.000 0.976 312 E HN 0.027 nan 8.360 nan 0.000 0.463 313 R N 0.978 121.447 120.500 -0.053 0.000 2.983 313 R HA 0.167 4.507 4.340 -0.000 0.000 0.290 313 R C -0.395 175.869 176.300 -0.060 0.000 1.327 313 R CA -0.239 55.817 56.100 -0.073 0.000 1.062 313 R CB 0.825 31.087 30.300 -0.062 0.000 1.307 313 R HN 0.392 nan 8.270 nan 0.000 0.389 314 R N 1.131 121.591 120.500 -0.067 0.000 2.584 314 R HA 0.450 4.790 4.340 -0.000 0.000 0.253 314 R C 0.069 176.336 176.300 -0.055 0.000 1.251 314 R CA -0.536 55.535 56.100 -0.049 0.000 1.129 314 R CB 0.612 30.889 30.300 -0.038 0.000 1.239 314 R HN 0.371 nan 8.270 nan 0.000 0.595 315 R N 1.184 121.659 120.500 -0.041 0.000 2.937 315 R HA 0.078 4.418 4.340 -0.000 0.000 0.195 315 R C -0.991 175.294 176.300 -0.025 0.000 1.522 315 R CA -0.121 55.954 56.100 -0.043 0.000 0.947 315 R CB 0.290 30.568 30.300 -0.037 0.000 1.503 315 R HN 0.621 nan 8.270 nan 0.000 0.491 316 M N 0.410 119.998 119.600 -0.021 0.000 2.513 316 M HA 0.692 5.171 4.480 -0.000 0.000 0.291 316 M C -2.523 173.781 176.300 0.008 0.000 1.190 316 M CA -1.948 53.354 55.300 0.004 0.000 0.960 316 M CB 0.851 33.468 32.600 0.028 0.000 1.517 316 M HN -0.051 nan 8.290 nan 0.000 0.499 317 P HA 0.126 nan 4.420 nan 0.000 0.276 317 P C 0.637 177.980 177.300 0.073 0.000 1.230 317 P CA -0.415 62.711 63.100 0.043 0.000 0.776 317 P CB 0.523 32.253 31.700 0.050 0.000 0.888 318 L N 4.518 125.790 121.223 0.083 0.000 1.976 318 L HA -0.283 4.057 4.340 -0.000 0.000 0.223 318 L C 2.221 179.248 176.870 0.261 0.000 1.081 318 L CA 2.175 57.100 54.840 0.142 0.000 0.784 318 L CB -1.251 40.906 42.059 0.162 0.000 0.896 318 L HN 0.529 nan 8.230 nan 0.000 0.438 319 E N -0.922 119.436 120.200 0.263 0.000 2.233 319 E HA -0.323 4.027 4.350 -0.000 0.000 0.199 319 E C 1.545 178.328 176.600 0.305 0.000 1.004 319 E CA 2.152 58.748 56.400 0.326 0.000 0.819 319 E CB -1.037 28.787 29.700 0.206 0.000 0.738 319 E HN 0.677 nan 8.360 nan 0.000 0.478 320 D N -0.348 120.168 120.400 0.194 0.000 2.348 320 D HA -0.028 4.612 4.640 -0.000 0.000 0.216 320 D C 1.163 177.528 176.300 0.109 0.000 0.970 320 D CA 0.396 54.476 54.000 0.134 0.000 0.889 320 D CB -0.307 40.547 40.800 0.090 0.000 0.912 320 D HN 0.190 nan 8.370 nan 0.000 0.524 321 F N 0.229 120.102 119.950 -0.129 0.000 2.558 321 F HA 0.154 4.681 4.527 -0.000 0.000 0.298 321 F C -0.218 175.285 175.800 -0.496 0.000 1.119 321 F CA 0.262 58.028 58.000 -0.391 0.000 1.451 321 F CB -0.028 38.574 39.000 -0.664 0.000 1.091 321 F HN -0.246 nan 8.300 nan 0.000 0.563 322 F N 1.169 121.092 119.950 -0.045 0.000 2.361 322 F HA 0.307 4.834 4.527 -0.000 0.000 0.364 322 F C 0.705 176.459 175.800 -0.077 0.000 1.117 322 F CA -0.658 57.262 58.000 -0.132 0.000 1.071 322 F CB 0.909 39.917 39.000 0.014 0.000 1.188 322 F HN -0.227 nan 8.300 nan 0.000 0.464 323 L N 1.107 122.332 121.223 0.003 0.000 2.187 323 L HA 0.272 4.612 4.340 -0.000 0.000 0.197 323 L C 0.318 177.216 176.870 0.047 0.000 1.090 323 L CA 0.678 55.525 54.840 0.012 0.000 0.781 323 L CB -0.091 41.940 42.059 -0.047 0.000 0.956 323 L HN 0.474 nan 8.230 nan 0.000 0.463 324 E N -0.987 119.224 120.200 0.018 0.000 2.416 324 E HA 0.210 4.560 4.350 -0.000 0.000 0.273 324 E C -1.562 175.042 176.600 0.007 0.000 0.935 324 E CA -0.951 55.471 56.400 0.037 0.000 0.784 324 E CB 1.751 31.452 29.700 0.002 0.000 1.301 324 E HN 0.073 nan 8.360 nan 0.000 0.454 325 Y N 2.337 122.662 120.300 0.042 0.000 2.770 325 Y HA 0.023 4.572 4.550 -0.000 0.000 0.342 325 Y C -0.022 175.899 175.900 0.035 0.000 1.221 325 Y CA -0.456 57.668 58.100 0.040 0.000 1.560 325 Y CB 0.280 38.758 38.460 0.030 0.000 1.213 325 Y HN 0.482 nan 8.280 nan 0.000 0.525 326 R N 2.610 122.882 120.500 -0.380 0.000 3.155 326 R HA -0.121 4.219 4.340 -0.000 0.000 0.267 326 R C -1.288 174.846 176.300 -0.276 0.000 1.078 326 R CA 0.299 56.157 56.100 -0.403 0.000 0.712 326 R CB -1.807 27.988 30.300 -0.842 0.000 1.287 326 R HN 0.779 nan 8.270 nan 0.000 0.395 327 K N 0.928 121.238 120.400 -0.150 0.000 2.594 327 K HA 0.258 4.578 4.320 -0.000 0.000 0.262 327 K C -0.903 175.593 176.600 -0.173 0.000 0.954 327 K CA -0.454 55.748 56.287 -0.142 0.000 0.917 327 K CB 1.506 33.923 32.500 -0.139 0.000 1.343 327 K HN 0.164 nan 8.250 nan 0.000 0.428 328 Q N 0.393 120.039 119.800 -0.257 0.000 2.458 328 Q HA 0.336 4.676 4.340 -0.000 0.000 0.282 328 Q C -0.812 174.913 176.000 -0.459 0.000 1.106 328 Q CA -0.792 54.663 55.803 -0.581 0.000 0.814 328 Q CB 1.451 29.559 28.738 -1.050 0.000 1.425 328 Q HN 0.322 nan 8.270 nan 0.000 0.437 329 D N 1.197 121.244 120.400 -0.590 0.000 2.767 329 D HA 0.057 4.697 4.640 -0.000 0.000 0.231 329 D C -0.889 175.439 176.300 0.046 0.000 1.105 329 D CA 0.123 54.020 54.000 -0.171 0.000 1.024 329 D CB -0.056 40.719 40.800 -0.043 0.000 1.123 329 D HN 0.257 nan 8.370 nan 0.000 0.470 330 R N 1.421 121.936 120.500 0.025 0.000 2.480 330 R HA 0.370 4.710 4.340 -0.000 0.000 0.306 330 R C -0.320 176.023 176.300 0.071 0.000 0.958 330 R CA -0.796 55.389 56.100 0.143 0.000 0.861 330 R CB 1.098 31.522 30.300 0.206 0.000 1.171 330 R HN 0.001 nan 8.270 nan 0.000 0.445 331 R N 4.225 124.763 120.500 0.063 0.000 2.486 331 R HA 0.338 4.678 4.340 -0.000 0.000 0.286 331 R C -2.384 173.912 176.300 -0.006 0.000 0.999 331 R CA -2.286 53.824 56.100 0.015 0.000 0.993 331 R CB 0.812 31.111 30.300 -0.003 0.000 1.084 331 R HN 0.483 nan 8.270 nan 0.000 0.487 332 P HA -0.120 nan 4.420 nan 0.000 0.257 332 P C 0.766 177.960 177.300 -0.177 0.000 1.162 332 P CA 1.399 64.438 63.100 -0.101 0.000 0.762 332 P CB 0.104 31.749 31.700 -0.091 0.000 0.753 333 G N 1.959 110.533 108.800 -0.378 0.000 2.176 333 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.253 333 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.253 333 G C 0.132 174.889 174.900 -0.239 0.000 0.979 333 G CA -0.016 44.760 45.100 -0.539 0.000 0.641 333 G HN 0.605 nan 8.290 nan 0.000 0.530 334 E N 0.107 120.288 120.200 -0.031 0.000 2.266 334 E HA 0.638 4.988 4.350 -0.000 0.000 0.277 334 E C 0.022 176.899 176.600 0.463 0.000 1.018 334 E CA -1.012 55.477 56.400 0.148 0.000 0.840 334 E CB 0.419 30.160 29.700 0.067 0.000 1.082 334 E HN 0.572 nan 8.360 nan 0.000 0.395 335 F N 1.258 121.380 119.950 0.286 0.000 2.629 335 F HA 0.564 5.091 4.527 -0.000 0.000 0.316 335 F C -1.270 174.578 175.800 0.080 0.000 1.081 335 F CA -1.331 56.808 58.000 0.232 0.000 0.954 335 F CB 0.465 39.592 39.000 0.213 0.000 1.337 335 F HN 0.078 nan 8.300 nan 0.000 0.474 336 V N 1.716 121.755 119.914 0.209 0.000 2.637 336 V HA 0.140 4.260 4.120 -0.000 0.000 0.296 336 V C 0.608 176.765 176.094 0.106 0.000 1.046 336 V CA 0.505 62.806 62.300 0.001 0.000 1.066 336 V CB 1.057 32.863 31.823 -0.028 0.000 0.968 336 V HN 1.045 nan 8.190 nan 0.000 0.483 337 E N 2.955 123.118 120.200 -0.062 0.000 2.421 337 E HA 0.204 4.554 4.350 -0.000 0.000 0.209 337 E C 0.435 177.039 176.600 0.006 0.000 0.871 337 E CA 0.686 57.101 56.400 0.025 0.000 1.064 337 E CB 0.877 30.523 29.700 -0.091 0.000 1.075 337 E HN 0.880 nan 8.360 nan 0.000 0.513 338 S N -1.215 114.456 115.700 -0.048 0.000 2.663 338 S HA 0.477 4.947 4.470 -0.000 0.000 0.264 338 S C -1.022 173.536 174.600 -0.069 0.000 1.112 338 S CA -0.501 57.671 58.200 -0.046 0.000 0.823 338 S CB 1.058 64.236 63.200 -0.036 0.000 1.111 338 S HN 0.472 nan 8.310 nan 0.000 0.476 339 V N -1.888 117.992 119.914 -0.056 0.000 3.078 339 V HA 0.962 5.081 4.120 -0.000 0.000 0.311 339 V C -0.768 175.310 176.094 -0.027 0.000 1.138 339 V CA -0.654 61.616 62.300 -0.050 0.000 1.007 339 V CB 1.396 33.193 31.823 -0.044 0.000 1.045 339 V HN 1.136 nan 8.190 nan 0.000 0.432 340 T N 3.715 118.264 114.554 -0.008 0.000 2.824 340 T HA 0.767 5.117 4.350 -0.000 0.000 0.282 340 T C -0.560 174.172 174.700 0.052 0.000 0.993 340 T CA -0.400 61.713 62.100 0.023 0.000 0.967 340 T CB 1.348 70.224 68.868 0.014 0.000 0.960 340 T HN 0.696 nan 8.240 nan 0.000 0.441 341 L N 4.034 125.328 121.223 0.117 0.000 2.342 341 L HA 0.585 4.925 4.340 -0.000 0.000 0.271 341 L C -2.211 174.798 176.870 0.232 0.000 1.008 341 L CA -2.742 52.193 54.840 0.159 0.000 0.818 341 L CB 1.778 43.962 42.059 0.208 0.000 1.296 341 L HN 0.335 nan 8.230 nan 0.000 0.427 342 P HA 0.080 nan 4.420 nan 0.000 0.272 342 P C -0.349 177.137 177.300 0.310 0.000 1.240 342 P CA -0.378 62.831 63.100 0.182 0.000 0.791 342 P CB 0.919 32.706 31.700 0.145 0.000 0.978 343 K N -0.523 119.963 120.400 0.143 0.000 2.283 343 K HA 0.038 4.358 4.320 -0.000 0.000 0.202 343 K C 1.120 177.807 176.600 0.145 0.000 1.048 343 K CA 1.022 57.385 56.287 0.126 0.000 0.948 343 K CB -0.004 32.450 32.500 -0.078 0.000 0.742 343 K HN 0.408 nan 8.250 nan 0.000 0.458 344 S N -1.435 114.357 115.700 0.154 0.000 2.596 344 S HA 0.615 5.085 4.470 -0.000 0.000 0.270 344 S C -1.948 172.779 174.600 0.212 0.000 1.155 344 S CA -0.348 57.918 58.200 0.111 0.000 0.827 344 S CB 2.084 65.296 63.200 0.019 0.000 1.130 344 S HN 0.128 nan 8.310 nan 0.000 0.467 345 A N 3.406 126.344 122.820 0.198 0.000 3.024 345 A HA 0.509 4.829 4.320 -0.000 0.000 0.251 345 A C -2.681 174.973 177.584 0.116 0.000 1.267 345 A CA -0.564 51.567 52.037 0.156 0.000 1.050 345 A CB 0.089 19.190 19.000 0.168 0.000 1.400 345 A HN 0.531 nan 8.150 nan 0.000 0.756 346 P HA -0.074 nan 4.420 nan 0.000 0.226 346 P C 1.520 178.847 177.300 0.044 0.000 1.146 346 P CA 2.015 65.138 63.100 0.039 0.000 0.773 346 P CB 0.301 32.007 31.700 0.010 0.000 0.772 347 G N -1.456 107.385 108.800 0.067 0.000 2.939 347 G HA2 0.040 4.000 3.960 -0.000 0.000 0.210 347 G HA3 0.040 4.000 3.960 -0.000 0.000 0.210 347 G C 0.316 175.320 174.900 0.173 0.000 1.160 347 G CA -0.081 45.087 45.100 0.112 0.000 0.770 347 G HN 0.177 nan 8.290 nan 0.000 0.543 348 L N 0.816 122.102 121.223 0.105 0.000 2.485 348 L HA 0.601 4.941 4.340 -0.000 0.000 0.275 348 L C -0.014 176.897 176.870 0.069 0.000 1.207 348 L CA -0.178 54.706 54.840 0.075 0.000 0.855 348 L CB 0.698 42.777 42.059 0.033 0.000 1.114 348 L HN 0.107 nan 8.230 nan 0.000 0.485 349 R N 3.006 123.526 120.500 0.035 0.000 2.508 349 R HA 0.461 4.801 4.340 -0.000 0.000 0.283 349 R C -1.638 174.450 176.300 -0.353 0.000 1.120 349 R CA -0.225 55.804 56.100 -0.119 0.000 0.958 349 R CB 0.939 31.235 30.300 -0.006 0.000 1.215 349 R HN 0.765 nan 8.270 nan 0.000 0.427 350 C N 4.123 123.196 119.300 -0.378 0.000 2.355 350 C HA 0.611 5.071 4.460 -0.000 0.000 0.332 350 C C -0.902 173.862 174.990 -0.378 0.000 1.255 350 C CA -0.616 58.201 59.018 -0.334 0.000 1.792 350 C CB 0.257 27.925 27.740 -0.120 0.000 2.300 350 C HN 0.757 nan 8.230 nan 0.000 0.515 351 Y N 1.151 121.485 120.300 0.057 0.000 2.406 351 Y HA 0.517 5.067 4.550 -0.000 0.000 0.340 351 Y C 0.061 176.007 175.900 0.075 0.000 0.975 351 Y CA -0.734 57.412 58.100 0.076 0.000 1.056 351 Y CB 1.387 39.899 38.460 0.087 0.000 1.210 351 Y HN 0.561 nan 8.280 nan 0.000 0.448 352 K N 3.449 124.006 120.400 0.262 0.000 2.270 352 K HA 0.714 5.033 4.320 -0.000 0.000 0.255 352 K C -2.098 174.605 176.600 0.172 0.000 0.936 352 K CA -0.886 55.509 56.287 0.180 0.000 0.809 352 K CB 1.606 34.201 32.500 0.159 0.000 1.131 352 K HN 0.645 nan 8.250 nan 0.000 0.427 353 L N 3.298 124.592 121.223 0.118 0.000 2.406 353 L HA 0.524 4.864 4.340 -0.000 0.000 0.272 353 L C -1.322 175.580 176.870 0.054 0.000 0.980 353 L CA 0.180 55.071 54.840 0.085 0.000 0.831 353 L CB 1.817 43.918 42.059 0.070 0.000 1.253 353 L HN 0.877 nan 8.230 nan 0.000 0.406 354 S N 2.918 118.621 115.700 0.004 0.000 2.819 354 S HA 0.559 5.028 4.470 -0.000 0.000 0.299 354 S C 0.299 174.840 174.600 -0.098 0.000 1.192 354 S CA -0.874 57.311 58.200 -0.026 0.000 0.847 354 S CB 1.458 64.644 63.200 -0.023 0.000 1.224 354 S HN 0.528 nan 8.310 nan 0.000 0.537 355 K N -0.182 120.157 120.400 -0.102 0.000 2.137 355 K HA 0.194 4.514 4.320 -0.000 0.000 0.202 355 K C 0.817 177.298 176.600 -0.197 0.000 1.052 355 K CA 0.548 56.753 56.287 -0.138 0.000 0.961 355 K CB 0.078 32.519 32.500 -0.098 0.000 0.741 355 K HN 0.454 nan 8.250 nan 0.000 0.452 356 R N -0.467 119.934 120.500 -0.166 0.000 2.803 356 R HA 0.213 4.553 4.340 -0.000 0.000 0.276 356 R C 0.407 176.616 176.300 -0.152 0.000 0.978 356 R CA -0.383 55.614 56.100 -0.172 0.000 0.939 356 R CB 0.915 31.183 30.300 -0.052 0.000 1.179 356 R HN -0.128 nan 8.270 nan 0.000 0.472 357 F N 0.399 120.355 119.950 0.010 0.000 2.084 357 F HA -0.095 4.432 4.527 -0.000 0.000 0.296 357 F C 0.605 176.413 175.800 0.013 0.000 1.111 357 F CA 0.887 58.897 58.000 0.016 0.000 1.224 357 F CB 0.194 39.202 39.000 0.014 0.000 0.991 357 F HN 0.436 nan 8.300 nan 0.000 0.471 358 D N 0.014 120.551 120.400 0.229 0.000 2.193 358 D HA 0.182 4.822 4.640 -0.000 0.000 0.249 358 D C -0.169 176.173 176.300 0.070 0.000 1.034 358 D CA -0.401 53.675 54.000 0.125 0.000 0.902 358 D CB 0.908 41.761 40.800 0.088 0.000 1.182 358 D HN -0.020 nan 8.370 nan 0.000 0.436 359 Q N 0.809 120.639 119.800 0.050 0.000 2.429 359 Q HA -0.243 4.097 4.340 -0.000 0.000 0.365 359 Q C -1.543 174.458 176.000 0.002 0.000 1.384 359 Q CA 0.789 56.603 55.803 0.018 0.000 1.089 359 Q CB -0.839 27.911 28.738 0.021 0.000 1.264 359 Q HN 0.425 nan 8.270 nan 0.000 0.342 360 D N 0.395 120.789 120.400 -0.011 0.000 2.570 360 D HA 0.576 5.216 4.640 -0.000 0.000 0.244 360 D C -0.742 175.530 176.300 -0.047 0.000 1.178 360 D CA -0.610 53.377 54.000 -0.022 0.000 0.881 360 D CB 1.126 41.919 40.800 -0.013 0.000 1.453 360 D HN 0.329 nan 8.370 nan 0.000 0.447 361 I N 1.243 121.785 120.570 -0.046 0.000 2.437 361 I HA 0.244 4.414 4.170 -0.000 0.000 0.298 361 I C 0.259 176.358 176.117 -0.031 0.000 0.984 361 I CA -0.511 60.755 61.300 -0.057 0.000 1.214 361 I CB 1.628 39.599 38.000 -0.049 0.000 1.365 361 I HN 0.228 nan 8.210 nan 0.000 0.469 362 S N 4.497 120.183 115.700 -0.024 0.000 2.565 362 S HA 0.283 4.753 4.470 -0.000 0.000 0.276 362 S C 0.889 175.492 174.600 0.005 0.000 1.326 362 S CA -0.570 57.633 58.200 0.005 0.000 1.045 362 S CB 1.666 64.879 63.200 0.022 0.000 0.918 362 S HN 0.768 nan 8.310 nan 0.000 0.505 363 A N 2.543 125.376 122.820 0.023 0.000 2.021 363 A HA 0.426 4.746 4.320 -0.000 0.000 0.216 363 A C 0.473 178.057 177.584 -0.001 0.000 1.163 363 A CA 0.412 52.464 52.037 0.024 0.000 0.676 363 A CB 0.082 19.133 19.000 0.083 0.000 0.818 363 A HN 0.652 nan 8.150 nan 0.000 0.453 364 V N -1.185 118.735 119.914 0.010 0.000 2.817 364 V HA 0.314 4.434 4.120 -0.000 0.000 0.303 364 V C -1.296 174.843 176.094 0.075 0.000 1.151 364 V CA -0.890 61.413 62.300 0.005 0.000 0.929 364 V CB 1.118 32.914 31.823 -0.045 0.000 1.030 364 V HN 0.237 nan 8.190 nan 0.000 0.427 365 C N 3.982 123.348 119.300 0.110 0.000 2.301 365 C HA 0.857 5.317 4.460 -0.000 0.000 0.323 365 C C 0.714 175.797 174.990 0.156 0.000 1.265 365 C CA -0.022 59.071 59.018 0.125 0.000 1.503 365 C CB -0.053 27.731 27.740 0.073 0.000 2.195 365 C HN 1.163 nan 8.230 nan 0.000 0.477 366 G N 4.912 113.792 108.800 0.132 0.000 2.437 366 G HA2 0.550 4.509 3.960 -0.000 0.000 0.315 366 G HA3 0.550 4.509 3.960 -0.000 0.000 0.315 366 G C -0.674 174.114 174.900 -0.188 0.000 1.210 366 G CA -0.132 44.892 45.100 -0.127 0.000 0.943 366 G HN 0.897 nan 8.290 nan 0.000 0.471 367 C N 3.226 122.321 119.300 -0.342 0.000 2.281 367 C HA 0.659 5.119 4.460 -0.000 0.000 0.325 367 C C -0.267 174.564 174.990 -0.266 0.000 1.282 367 C CA -0.622 58.250 59.018 -0.244 0.000 1.640 367 C CB -0.298 27.343 27.740 -0.165 0.000 2.288 367 C HN 0.583 nan 8.230 nan 0.000 0.507 368 L N 4.345 125.449 121.223 -0.198 0.000 2.385 368 L HA 0.572 4.911 4.340 -0.000 0.000 0.273 368 L C -0.225 176.542 176.870 -0.172 0.000 0.990 368 L CA 0.036 54.717 54.840 -0.265 0.000 0.821 368 L CB 1.248 43.023 42.059 -0.473 0.000 1.279 368 L HN 0.555 nan 8.230 nan 0.000 0.412 369 N N 3.517 122.106 118.700 -0.184 0.000 2.577 369 N HA 0.491 5.231 4.740 -0.000 0.000 0.275 369 N C -1.872 173.603 175.510 -0.058 0.000 1.091 369 N CA -0.218 52.806 53.050 -0.043 0.000 0.843 369 N CB 1.041 39.517 38.487 -0.018 0.000 1.295 369 N HN 0.489 nan 8.380 nan 0.000 0.530 370 L N 2.441 123.667 121.223 0.006 0.000 2.333 370 L HA 0.525 4.865 4.340 -0.000 0.000 0.280 370 L C -0.065 176.793 176.870 -0.020 0.000 1.004 370 L CA -0.666 54.168 54.840 -0.010 0.000 0.820 370 L CB 1.925 43.998 42.059 0.023 0.000 1.247 370 L HN 0.379 nan 8.230 nan 0.000 0.416 371 T N 4.090 118.622 114.554 -0.037 0.000 2.875 371 T HA 0.605 4.954 4.350 -0.000 0.000 0.284 371 T C -0.027 174.626 174.700 -0.078 0.000 0.995 371 T CA -0.482 61.590 62.100 -0.046 0.000 1.060 371 T CB 1.595 70.450 68.868 -0.023 0.000 0.967 371 T HN 0.291 nan 8.240 nan 0.000 0.476 372 L N 2.251 123.417 121.223 -0.094 0.000 2.342 372 L HA 0.621 4.961 4.340 -0.000 0.000 0.271 372 L C 0.047 176.886 176.870 -0.052 0.000 1.008 372 L CA -1.183 53.598 54.840 -0.099 0.000 0.818 372 L CB 1.866 43.828 42.059 -0.161 0.000 1.296 372 L HN 0.435 nan 8.230 nan 0.000 0.427 373 K N 1.791 122.171 120.400 -0.034 0.000 2.533 373 K HA 0.388 4.708 4.320 -0.000 0.000 0.207 373 K C -0.045 176.549 176.600 -0.009 0.000 1.052 373 K CA -0.298 55.979 56.287 -0.017 0.000 1.030 373 K CB 0.575 33.070 32.500 -0.008 0.000 1.522 373 K HN 0.686 nan 8.250 nan 0.000 0.543 374 G N 2.477 111.269 108.800 -0.014 0.000 2.561 374 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.214 374 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.214 374 G C 0.512 175.422 174.900 0.017 0.000 0.124 374 G CA 1.103 46.202 45.100 -0.001 0.000 1.129 374 G HN 1.354 nan 8.290 nan 0.000 0.532 375 S N 0.410 116.130 115.700 0.033 0.000 2.524 375 S HA -0.284 4.186 4.470 -0.000 0.000 0.249 375 S C 0.958 175.613 174.600 0.092 0.000 1.261 375 S CA 2.674 60.922 58.200 0.079 0.000 1.551 375 S CB -1.025 62.214 63.200 0.065 0.000 1.976 375 S HN 1.257 nan 8.310 nan 0.000 0.639 376 K N 0.724 121.154 120.400 0.051 0.000 2.164 376 K HA 0.603 4.923 4.320 -0.000 0.000 0.258 376 K C -0.322 176.297 176.600 0.033 0.000 0.951 376 K CA -0.685 55.632 56.287 0.050 0.000 0.844 376 K CB 1.004 33.521 32.500 0.029 0.000 1.099 376 K HN 0.429 nan 8.250 nan 0.000 0.435 377 I N 4.441 125.042 120.570 0.051 0.000 2.281 377 I HA -0.006 4.164 4.170 -0.000 0.000 0.293 377 I C 1.418 177.538 176.117 0.006 0.000 1.085 377 I CA -0.173 61.147 61.300 0.034 0.000 1.257 377 I CB 0.776 38.826 38.000 0.083 0.000 1.430 377 I HN 0.606 nan 8.210 nan 0.000 0.489 378 E N 3.809 124.002 120.200 -0.011 0.000 1.999 378 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 378 E C 0.472 177.065 176.600 -0.011 0.000 0.995 378 E CA 1.245 57.638 56.400 -0.011 0.000 0.825 378 E CB 0.198 29.890 29.700 -0.015 0.000 0.777 378 E HN 0.502 nan 8.360 nan 0.000 0.459 379 T N -0.147 114.399 114.554 -0.014 0.000 2.932 379 T HA 0.692 5.042 4.350 -0.000 0.000 0.289 379 T C -0.666 174.024 174.700 -0.015 0.000 1.039 379 T CA -0.633 61.460 62.100 -0.011 0.000 1.024 379 T CB 1.993 70.857 68.868 -0.007 0.000 1.090 379 T HN 0.203 nan 8.240 nan 0.000 0.496 380 A N 2.190 125.001 122.820 -0.015 0.000 2.446 380 A HA 0.655 4.975 4.320 -0.000 0.000 0.282 380 A C -0.519 177.060 177.584 -0.010 0.000 1.102 380 A CA -0.827 51.197 52.037 -0.021 0.000 0.737 380 A CB 0.976 19.956 19.000 -0.033 0.000 1.212 380 A HN 0.652 nan 8.150 nan 0.000 0.434 381 R N 2.542 123.030 120.500 -0.020 0.000 2.288 381 R HA 0.559 4.898 4.340 -0.000 0.000 0.326 381 R C -1.398 174.883 176.300 -0.031 0.000 0.959 381 R CA -0.215 55.879 56.100 -0.010 0.000 0.834 381 R CB 1.196 31.489 30.300 -0.011 0.000 1.157 381 R HN 0.685 nan 8.270 nan 0.000 0.470 382 I N 2.483 123.060 120.570 0.011 0.000 2.468 382 I HA 0.375 4.545 4.170 -0.000 0.000 0.284 382 I C -0.336 175.775 176.117 -0.010 0.000 1.038 382 I CA -0.559 60.730 61.300 -0.019 0.000 1.083 382 I CB 1.955 40.025 38.000 0.116 0.000 1.223 382 I HN 0.549 nan 8.210 nan 0.000 0.443 383 A N 6.364 129.087 122.820 -0.162 0.000 2.354 383 A HA 0.946 5.266 4.320 -0.000 0.000 0.321 383 A C -1.322 176.034 177.584 -0.379 0.000 1.125 383 A CA -0.339 51.636 52.037 -0.103 0.000 0.799 383 A CB 1.143 20.124 19.000 -0.031 0.000 1.293 383 A HN 0.545 nan 8.150 nan 0.000 0.452 384 F N -0.465 119.505 119.950 0.033 0.000 2.601 384 F HA 0.599 5.126 4.527 -0.000 0.000 0.309 384 F C 0.679 176.415 175.800 -0.106 0.000 1.089 384 F CA -0.289 57.655 58.000 -0.094 0.000 0.940 384 F CB 2.688 41.493 39.000 -0.326 0.000 1.273 384 F HN 0.809 nan 8.300 nan 0.000 0.450 385 G N -0.169 108.694 108.800 0.105 0.000 2.417 385 G HA2 0.469 4.429 3.960 -0.000 0.000 0.334 385 G HA3 0.469 4.429 3.960 -0.000 0.000 0.334 385 G C 0.585 175.475 174.900 -0.017 0.000 1.150 385 G CA -0.338 44.775 45.100 0.021 0.000 0.923 385 G HN 1.350 nan 8.290 nan 0.000 0.485 386 G N 0.568 109.342 108.800 -0.043 0.000 2.180 386 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.263 386 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.263 386 G C 1.059 175.880 174.900 -0.132 0.000 0.989 386 G CA 0.932 45.992 45.100 -0.067 0.000 0.692 386 G HN 0.485 nan 8.290 nan 0.000 0.526 387 M N -0.381 119.088 119.600 -0.218 0.000 2.428 387 M HA 0.616 5.096 4.480 -0.000 0.000 0.239 387 M C 1.098 177.301 176.300 -0.163 0.000 1.121 387 M CA 0.744 55.811 55.300 -0.388 0.000 1.019 387 M CB -0.369 31.581 32.600 -1.083 0.000 1.485 387 M HN 1.099 nan 8.290 nan 0.000 0.484 388 A N -1.867 120.924 122.820 -0.049 0.000 2.467 388 A HA 0.644 4.964 4.320 -0.000 0.000 0.301 388 A C 0.723 178.329 177.584 0.036 0.000 1.126 388 A CA -0.141 51.924 52.037 0.048 0.000 0.632 388 A CB -0.602 18.511 19.000 0.189 0.000 1.331 388 A HN 0.169 nan 8.150 nan 0.000 0.482 389 G N -1.075 107.765 108.800 0.067 0.000 2.708 389 G HA2 0.407 4.367 3.960 -0.000 0.000 0.210 389 G HA3 0.407 4.367 3.960 -0.000 0.000 0.210 389 G C 0.175 175.178 174.900 0.171 0.000 1.141 389 G CA 1.287 46.462 45.100 0.124 0.000 0.788 389 G HN 1.608 nan 8.290 nan 0.000 0.531 390 V N -0.258 119.722 119.914 0.110 0.000 3.000 390 V HA 0.466 4.586 4.120 -0.000 0.000 0.300 390 V C -2.580 173.530 176.094 0.026 0.000 1.251 390 V CA -1.939 60.403 62.300 0.071 0.000 0.972 390 V CB 2.992 34.893 31.823 0.130 0.000 1.065 390 V HN -0.065 nan 8.190 nan 0.000 0.431 391 P HA 0.347 nan 4.420 nan 0.000 0.267 391 P C -1.484 175.857 177.300 0.067 0.000 1.209 391 P CA 0.150 63.204 63.100 -0.076 0.000 0.763 391 P CB 0.119 31.646 31.700 -0.289 0.000 0.816 392 K N 1.558 122.073 120.400 0.192 0.000 2.575 392 K HA 0.510 4.830 4.320 -0.000 0.000 0.279 392 K C -0.775 176.009 176.600 0.307 0.000 0.969 392 K CA -1.171 55.259 56.287 0.239 0.000 0.868 392 K CB 1.643 34.290 32.500 0.245 0.000 1.457 392 K HN 0.063 nan 8.250 nan 0.000 0.426 393 R N 0.291 120.918 120.500 0.212 0.000 2.582 393 R HA 0.301 4.641 4.340 -0.000 0.000 0.271 393 R C -0.249 176.170 176.300 0.199 0.000 1.078 393 R CA -0.085 56.134 56.100 0.198 0.000 1.127 393 R CB 1.250 31.622 30.300 0.120 0.000 1.038 393 R HN 0.756 nan 8.270 nan 0.000 0.500 394 A N 2.240 125.212 122.820 0.253 0.000 3.095 394 A HA 0.344 4.664 4.320 -0.000 0.000 0.301 394 A C 1.206 178.857 177.584 0.112 0.000 1.432 394 A CA 0.050 52.167 52.037 0.134 0.000 1.140 394 A CB 0.022 19.272 19.000 0.417 0.000 1.174 394 A HN 0.910 nan 8.150 nan 0.000 0.546 395 A N 1.796 124.632 122.820 0.026 0.000 1.873 395 A HA -0.105 4.214 4.320 -0.000 0.000 0.219 395 A C 2.492 180.100 177.584 0.040 0.000 1.269 395 A CA 2.624 54.679 52.037 0.029 0.000 0.671 395 A CB -1.161 17.839 19.000 -0.001 0.000 0.842 395 A HN 1.616 nan 8.150 nan 0.000 0.460 396 A N -2.191 120.643 122.820 0.023 0.000 1.986 396 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 396 A C 2.060 179.706 177.584 0.104 0.000 1.171 396 A CA 1.950 54.011 52.037 0.040 0.000 0.640 396 A CB -0.665 18.346 19.000 0.019 0.000 0.811 396 A HN 0.732 nan 8.150 nan 0.000 0.451 397 F N 0.461 120.408 119.950 -0.005 0.000 2.128 397 F HA -0.034 4.493 4.527 -0.000 0.000 0.295 397 F C 2.214 178.036 175.800 0.037 0.000 1.100 397 F CA 1.775 59.795 58.000 0.033 0.000 1.260 397 F CB -0.421 38.629 39.000 0.083 0.000 1.009 397 F HN 0.344 nan 8.300 nan 0.000 0.476 398 E N 0.222 120.464 120.200 0.070 0.000 2.049 398 E HA -0.292 4.058 4.350 -0.000 0.000 0.198 398 E C 2.351 178.898 176.600 -0.089 0.000 1.007 398 E CA 1.296 57.680 56.400 -0.027 0.000 0.809 398 E CB -0.553 29.172 29.700 0.042 0.000 0.749 398 E HN 0.463 nan 8.360 nan 0.000 0.450 399 A N 1.634 124.428 122.820 -0.044 0.000 1.859 399 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 399 A C 2.386 179.925 177.584 -0.076 0.000 1.209 399 A CA 2.200 54.210 52.037 -0.044 0.000 0.639 399 A CB -1.032 17.956 19.000 -0.020 0.000 0.835 399 A HN 0.338 nan 8.150 nan 0.000 0.450 400 A N -2.021 120.741 122.820 -0.096 0.000 2.272 400 A HA 0.139 4.459 4.320 -0.000 0.000 0.213 400 A C 1.813 179.303 177.584 -0.157 0.000 1.183 400 A CA 1.496 53.470 52.037 -0.106 0.000 0.719 400 A CB -0.394 18.550 19.000 -0.093 0.000 0.771 400 A HN 0.458 nan 8.150 nan 0.000 0.484 401 L N -0.845 120.261 121.223 -0.195 0.000 2.425 401 L HA 0.362 4.702 4.340 -0.000 0.000 0.215 401 L C 0.830 177.651 176.870 -0.082 0.000 1.065 401 L CA 0.315 55.041 54.840 -0.191 0.000 0.842 401 L CB -0.061 41.816 42.059 -0.302 0.000 1.033 401 L HN 0.314 nan 8.230 nan 0.000 0.474 402 I N 0.246 120.777 120.570 -0.065 0.000 2.845 402 I HA 0.033 4.203 4.170 -0.000 0.000 0.296 402 I C 1.680 177.787 176.117 -0.016 0.000 1.216 402 I CA 1.195 62.477 61.300 -0.030 0.000 1.438 402 I CB -0.207 37.777 38.000 -0.026 0.000 1.342 402 I HN 0.516 nan 8.210 nan 0.000 0.577 403 G N 4.038 112.838 108.800 -0.001 0.000 2.377 403 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.250 403 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.250 403 G C 0.485 175.394 174.900 0.014 0.000 1.039 403 G CA -0.254 44.849 45.100 0.005 0.000 0.625 403 G HN 0.575 nan 8.290 nan 0.000 0.526 404 Q N 1.182 120.989 119.800 0.011 0.000 2.492 404 Q HA 0.328 4.668 4.340 -0.000 0.000 0.238 404 Q C -0.164 175.870 176.000 0.055 0.000 1.045 404 Q CA -0.062 55.752 55.803 0.020 0.000 0.934 404 Q CB 0.369 29.106 28.738 -0.001 0.000 1.276 404 Q HN 0.405 nan 8.270 nan 0.000 0.521 405 D N 0.581 121.016 120.400 0.057 0.000 2.345 405 D HA 0.067 4.707 4.640 -0.000 0.000 0.247 405 D C -0.679 175.705 176.300 0.141 0.000 1.108 405 D CA -0.101 53.954 54.000 0.093 0.000 0.894 405 D CB 0.270 41.107 40.800 0.062 0.000 1.203 405 D HN 0.279 nan 8.370 nan 0.000 0.430 406 F N 3.833 123.799 119.950 0.028 0.000 2.626 406 F HA 0.216 4.743 4.527 -0.000 0.000 0.353 406 F C 0.389 176.221 175.800 0.053 0.000 1.230 406 F CA -0.125 57.904 58.000 0.048 0.000 1.298 406 F CB -0.299 38.738 39.000 0.061 0.000 1.670 406 F HN 0.043 nan 8.300 nan 0.000 0.633 407 R N 1.621 122.027 120.500 -0.157 0.000 2.888 407 R HA 0.194 4.534 4.340 -0.000 0.000 0.266 407 R C 1.181 177.361 176.300 -0.199 0.000 1.020 407 R CA -0.663 55.349 56.100 -0.146 0.000 0.963 407 R CB 1.664 31.940 30.300 -0.039 0.000 1.197 407 R HN 0.484 nan 8.270 nan 0.000 0.481 408 E N 1.013 121.126 120.200 -0.144 0.000 2.038 408 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 408 E C 0.778 177.346 176.600 -0.053 0.000 1.000 408 E CA 2.427 58.765 56.400 -0.102 0.000 0.803 408 E CB 0.028 29.693 29.700 -0.059 0.000 0.750 408 E HN 0.657 nan 8.360 nan 0.000 0.448 409 D N 0.256 120.635 120.400 -0.034 0.000 2.158 409 D HA -0.256 4.384 4.640 -0.000 0.000 0.197 409 D C 2.075 178.371 176.300 -0.006 0.000 0.995 409 D CA 2.267 56.260 54.000 -0.012 0.000 0.846 409 D CB -1.430 39.366 40.800 -0.006 0.000 0.941 409 D HN 0.467 nan 8.370 nan 0.000 0.456 410 T N -0.200 114.342 114.554 -0.020 0.000 2.652 410 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 410 T C 2.130 176.830 174.700 0.001 0.000 1.039 410 T CA 1.249 63.341 62.100 -0.012 0.000 1.153 410 T CB -0.544 68.313 68.868 -0.018 0.000 0.863 410 T HN 0.114 nan 8.240 nan 0.000 0.428 411 I N 2.863 123.431 120.570 -0.003 0.000 2.163 411 I HA -0.113 4.057 4.170 -0.000 0.000 0.243 411 I C 3.259 179.453 176.117 0.128 0.000 1.085 411 I CA 1.407 62.753 61.300 0.078 0.000 1.347 411 I CB -1.948 36.104 38.000 0.086 0.000 1.044 411 I HN 0.378 nan 8.210 nan 0.000 0.408 412 A N 1.254 124.115 122.820 0.068 0.000 1.927 412 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 412 A C 2.479 180.108 177.584 0.075 0.000 1.185 412 A CA 2.502 54.577 52.037 0.064 0.000 0.639 412 A CB -0.810 18.209 19.000 0.031 0.000 0.820 412 A HN 0.479 nan 8.150 nan 0.000 0.451 413 A N -1.264 121.594 122.820 0.063 0.000 2.119 413 A HA 0.434 4.754 4.320 -0.000 0.000 0.216 413 A C 2.151 179.789 177.584 0.090 0.000 1.152 413 A CA 1.408 53.480 52.037 0.058 0.000 0.708 413 A CB -0.493 18.527 19.000 0.033 0.000 0.805 413 A HN 1.028 nan 8.150 nan 0.000 0.460 414 A N -0.453 122.454 122.820 0.145 0.000 2.147 414 A HA 0.306 4.626 4.320 -0.000 0.000 0.211 414 A C 1.845 179.684 177.584 0.426 0.000 1.160 414 A CA 0.366 52.534 52.037 0.219 0.000 0.781 414 A CB -0.417 18.629 19.000 0.076 0.000 0.842 414 A HN 0.411 nan 8.150 nan 0.000 0.475 415 L N -0.096 121.332 121.223 0.341 0.000 2.034 415 L HA -0.215 4.125 4.340 -0.000 0.000 0.217 415 L C -0.502 176.406 176.870 0.064 0.000 1.077 415 L CA 1.956 56.884 54.840 0.147 0.000 0.769 415 L CB -1.799 40.289 42.059 0.048 0.000 0.890 415 L HN 0.217 nan 8.230 nan 0.000 0.435 416 P HA -0.189 nan 4.420 nan 0.000 0.218 416 P C 1.864 179.198 177.300 0.056 0.000 1.146 416 P CA 1.296 64.422 63.100 0.043 0.000 0.813 416 P CB -0.026 31.700 31.700 0.043 0.000 0.778 417 L N -1.703 119.596 121.223 0.126 0.000 2.187 417 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 417 L C 2.348 179.263 176.870 0.075 0.000 1.100 417 L CA 1.098 56.017 54.840 0.133 0.000 0.765 417 L CB -0.823 41.385 42.059 0.248 0.000 0.904 417 L HN 0.015 nan 8.230 nan 0.000 0.437 418 L N -0.537 120.698 121.223 0.020 0.000 2.083 418 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 418 L C 2.746 179.613 176.870 -0.005 0.000 1.083 418 L CA 1.118 55.931 54.840 -0.045 0.000 0.752 418 L CB -0.600 41.353 42.059 -0.176 0.000 0.899 418 L HN 0.269 nan 8.230 nan 0.000 0.433 419 A N -0.981 121.831 122.820 -0.013 0.000 2.178 419 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 419 A C 2.130 179.707 177.584 -0.011 0.000 1.157 419 A CA 1.317 53.350 52.037 -0.006 0.000 0.689 419 A CB -0.254 18.740 19.000 -0.011 0.000 0.787 419 A HN 0.534 nan 8.150 nan 0.000 0.465 420 Q N -1.116 118.668 119.800 -0.027 0.000 2.324 420 Q HA -0.043 4.296 4.340 -0.000 0.000 0.207 420 Q C 1.044 176.975 176.000 -0.115 0.000 0.928 420 Q CA 0.714 56.490 55.803 -0.045 0.000 0.890 420 Q CB 0.080 28.805 28.738 -0.023 0.000 1.001 420 Q HN 0.573 nan 8.270 nan 0.000 0.517 421 D N -0.169 120.105 120.400 -0.210 0.000 2.144 421 D HA -0.029 4.611 4.640 -0.000 0.000 0.200 421 D C -0.075 175.804 176.300 -0.702 0.000 0.978 421 D CA 1.136 54.822 54.000 -0.523 0.000 0.833 421 D CB 0.321 40.667 40.800 -0.756 0.000 0.961 421 D HN 0.025 nan 8.370 nan 0.000 0.470 422 F N -0.980 118.937 119.950 -0.054 0.000 2.588 422 F HA 0.326 4.852 4.527 -0.000 0.000 0.314 422 F C 0.107 175.861 175.800 -0.075 0.000 1.069 422 F CA -0.826 57.130 58.000 -0.074 0.000 0.931 422 F CB 2.369 41.284 39.000 -0.142 0.000 1.260 422 F HN -0.519 nan 8.300 nan 0.000 0.465 423 T N 2.545 117.191 114.554 0.153 0.000 3.226 423 T HA 0.348 4.698 4.350 -0.000 0.000 0.378 423 T C -2.531 172.183 174.700 0.023 0.000 1.380 423 T CA -1.119 61.015 62.100 0.056 0.000 1.396 423 T CB 0.464 69.350 68.868 0.031 0.000 1.044 423 T HN 0.160 nan 8.240 nan 0.000 0.586 424 P HA 0.449 nan 4.420 nan 0.000 0.274 424 P C -0.237 177.038 177.300 -0.042 0.000 1.256 424 P CA -0.804 62.265 63.100 -0.051 0.000 0.795 424 P CB 0.713 32.351 31.700 -0.103 0.000 1.038 425 L N -0.289 120.903 121.223 -0.051 0.000 2.448 425 L HA 0.443 4.783 4.340 -0.000 0.000 0.258 425 L C 0.450 177.300 176.870 -0.034 0.000 1.104 425 L CA 0.250 55.063 54.840 -0.046 0.000 0.800 425 L CB 0.951 42.975 42.059 -0.059 0.000 1.241 425 L HN 0.273 nan 8.230 nan 0.000 0.472 426 S N -0.063 115.619 115.700 -0.030 0.000 2.519 426 S HA 0.643 5.113 4.470 -0.000 0.000 0.309 426 S C -1.295 173.290 174.600 -0.025 0.000 1.100 426 S CA -0.681 57.507 58.200 -0.021 0.000 1.059 426 S CB 0.912 64.102 63.200 -0.018 0.000 1.008 426 S HN 0.701 nan 8.310 nan 0.000 0.478 427 D N 2.280 122.666 120.400 -0.022 0.000 3.158 427 D HA 0.193 4.832 4.640 -0.000 0.000 0.314 427 D C 1.179 177.463 176.300 -0.026 0.000 1.308 427 D CA -0.653 53.332 54.000 -0.025 0.000 1.001 427 D CB -0.349 40.435 40.800 -0.027 0.000 1.389 427 D HN 0.402 nan 8.370 nan 0.000 0.595 428 M N -0.308 119.277 119.600 -0.026 0.000 2.319 428 M HA 0.167 4.647 4.480 -0.000 0.000 0.265 428 M C 1.342 177.620 176.300 -0.037 0.000 1.068 428 M CA 1.350 56.632 55.300 -0.030 0.000 1.118 428 M CB -0.980 31.605 32.600 -0.025 0.000 1.395 428 M HN 0.313 nan 8.290 nan 0.000 0.435 429 R N 1.544 122.027 120.500 -0.029 0.000 2.115 429 R HA 0.341 4.681 4.340 -0.000 0.000 0.230 429 R C 0.631 176.910 176.300 -0.035 0.000 1.111 429 R CA 1.189 57.271 56.100 -0.030 0.000 0.976 429 R CB -0.052 30.241 30.300 -0.013 0.000 0.870 429 R HN 0.667 nan 8.270 nan 0.000 0.445 430 A N -1.205 121.604 122.820 -0.018 0.000 2.489 430 A HA 0.404 4.724 4.320 -0.000 0.000 0.293 430 A C -1.156 176.443 177.584 0.026 0.000 1.004 430 A CA -0.563 51.471 52.037 -0.004 0.000 0.626 430 A CB 0.378 19.452 19.000 0.122 0.000 1.345 430 A HN 0.099 nan 8.150 nan 0.000 0.447 431 S N 0.577 116.303 115.700 0.043 0.000 2.585 431 S HA 0.623 5.093 4.470 -0.000 0.000 0.277 431 S C 1.302 175.939 174.600 0.061 0.000 1.241 431 S CA 0.290 58.511 58.200 0.036 0.000 1.041 431 S CB 1.508 64.721 63.200 0.022 0.000 0.987 431 S HN 2.281 nan 8.310 nan 0.000 0.512 432 A N 3.177 126.006 122.820 0.016 0.000 1.927 432 A HA -0.033 4.287 4.320 -0.000 0.000 0.220 432 A C 2.415 179.997 177.584 -0.004 0.000 1.185 432 A CA 2.316 54.348 52.037 -0.007 0.000 0.639 432 A CB -1.758 17.232 19.000 -0.017 0.000 0.820 432 A HN 1.484 nan 8.150 nan 0.000 0.451 433 A N -1.443 121.387 122.820 0.016 0.000 1.873 433 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 433 A C 2.188 179.781 177.584 0.014 0.000 1.193 433 A CA 1.916 53.960 52.037 0.011 0.000 0.629 433 A CB -0.989 18.026 19.000 0.025 0.000 0.826 433 A HN 0.855 nan 8.150 nan 0.000 0.447 434 Y N 0.268 120.534 120.300 -0.057 0.000 2.181 434 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 434 Y C 2.529 178.383 175.900 -0.077 0.000 1.146 434 Y CA 2.076 60.140 58.100 -0.060 0.000 1.164 434 Y CB -0.285 38.142 38.460 -0.054 0.000 0.982 434 Y HN 0.231 nan 8.280 nan 0.000 0.515 435 R N -0.972 119.468 120.500 -0.100 0.000 2.092 435 R HA -0.183 4.157 4.340 -0.000 0.000 0.231 435 R C 2.175 178.305 176.300 -0.284 0.000 1.119 435 R CA 1.570 57.540 56.100 -0.217 0.000 0.970 435 R CB -0.323 29.906 30.300 -0.119 0.000 0.864 435 R HN 0.388 nan 8.270 nan 0.000 0.440 436 M N 1.226 120.702 119.600 -0.207 0.000 2.066 436 M HA -0.179 4.301 4.480 -0.000 0.000 0.259 436 M C 1.775 177.937 176.300 -0.231 0.000 1.074 436 M CA 1.673 56.851 55.300 -0.204 0.000 1.114 436 M CB -0.795 31.733 32.600 -0.120 0.000 1.306 436 M HN -0.011 nan 8.290 nan 0.000 0.411 437 N N -0.018 118.565 118.700 -0.194 0.000 2.405 437 N HA -0.156 4.584 4.740 -0.000 0.000 0.189 437 N C 1.273 176.632 175.510 -0.250 0.000 1.021 437 N CA 1.505 54.445 53.050 -0.183 0.000 0.891 437 N CB 0.011 38.418 38.487 -0.133 0.000 0.955 437 N HN 0.511 nan 8.380 nan 0.000 0.443 438 A N 0.467 123.071 122.820 -0.360 0.000 1.878 438 A HA 0.245 4.565 4.320 -0.000 0.000 0.213 438 A C 2.422 179.867 177.584 -0.232 0.000 1.192 438 A CA 1.166 52.984 52.037 -0.365 0.000 0.619 438 A CB -0.848 17.853 19.000 -0.498 0.000 0.837 438 A HN 0.335 nan 8.150 nan 0.000 0.446 439 A N -0.195 122.439 122.820 -0.309 0.000 1.917 439 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 439 A C 2.125 179.591 177.584 -0.196 0.000 1.182 439 A CA 1.957 53.759 52.037 -0.390 0.000 0.633 439 A CB -0.670 17.869 19.000 -0.768 0.000 0.819 439 A HN 0.665 nan 8.150 nan 0.000 0.448 440 Q N -0.874 118.801 119.800 -0.207 0.000 2.046 440 Q HA -0.043 4.297 4.340 -0.000 0.000 0.200 440 Q C 2.469 178.424 176.000 -0.076 0.000 0.975 440 Q CA 1.277 56.987 55.803 -0.155 0.000 0.836 440 Q CB -0.408 28.251 28.738 -0.132 0.000 0.896 440 Q HN 0.683 nan 8.270 nan 0.000 0.428 441 A N 0.973 123.742 122.820 -0.085 0.000 1.940 441 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 441 A C 2.076 179.641 177.584 -0.031 0.000 1.176 441 A CA 1.572 53.572 52.037 -0.062 0.000 0.631 441 A CB -0.578 18.363 19.000 -0.097 0.000 0.814 441 A HN 0.317 nan 8.150 nan 0.000 0.446 442 M N -0.650 118.957 119.600 0.012 0.000 2.149 442 M HA -0.183 4.297 4.480 -0.000 0.000 0.261 442 M C 2.519 178.927 176.300 0.180 0.000 1.064 442 M CA 1.409 56.756 55.300 0.080 0.000 1.102 442 M CB -0.455 32.306 32.600 0.268 0.000 1.369 442 M HN 0.508 nan 8.290 nan 0.000 0.408 443 A N 0.644 123.564 122.820 0.168 0.000 1.877 443 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 443 A C 2.059 179.765 177.584 0.204 0.000 1.186 443 A CA 1.415 53.583 52.037 0.218 0.000 0.620 443 A CB -0.946 18.149 19.000 0.160 0.000 0.822 443 A HN 0.478 nan 8.150 nan 0.000 0.443 444 L N -1.085 120.203 121.223 0.109 0.000 2.201 444 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 444 L C 2.686 179.602 176.870 0.076 0.000 1.105 444 L CA 1.443 56.329 54.840 0.076 0.000 0.775 444 L CB -0.491 41.586 42.059 0.029 0.000 0.913 444 L HN 0.483 nan 8.230 nan 0.000 0.440 445 R N -0.225 120.309 120.500 0.057 0.000 2.070 445 R HA -0.253 4.087 4.340 -0.000 0.000 0.232 445 R C 2.480 178.871 176.300 0.151 0.000 1.138 445 R CA 1.825 57.922 56.100 -0.004 0.000 0.936 445 R CB -0.644 29.485 30.300 -0.285 0.000 0.839 445 R HN 0.163 nan 8.270 nan 0.000 0.429 446 Y N 1.011 121.434 120.300 0.204 0.000 2.062 446 Y HA -0.369 4.180 4.550 -0.000 0.000 0.276 446 Y C 2.075 178.117 175.900 0.237 0.000 1.189 446 Y CA 2.352 60.635 58.100 0.306 0.000 1.130 446 Y CB -0.467 38.187 38.460 0.325 0.000 0.959 446 Y HN -0.045 nan 8.280 nan 0.000 0.499 447 V N 0.437 120.536 119.914 0.308 0.000 2.220 447 V HA -0.373 3.747 4.120 -0.000 0.000 0.246 447 V C 2.348 178.468 176.094 0.043 0.000 1.049 447 V CA 2.443 64.784 62.300 0.069 0.000 1.003 447 V CB -0.858 30.890 31.823 -0.125 0.000 0.634 447 V HN 0.342 nan 8.190 nan 0.000 0.444 448 R N -0.272 120.247 120.500 0.032 0.000 2.133 448 R HA -0.251 4.089 4.340 -0.000 0.000 0.247 448 R C 2.408 178.720 176.300 0.020 0.000 1.151 448 R CA 2.033 58.144 56.100 0.018 0.000 0.971 448 R CB -0.404 29.903 30.300 0.011 0.000 0.866 448 R HN 0.673 nan 8.270 nan 0.000 0.447 449 E N 0.877 121.089 120.200 0.021 0.000 2.028 449 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 449 E C 2.070 178.657 176.600 -0.022 0.000 0.988 449 E CA 0.802 57.207 56.400 0.008 0.000 0.799 449 E CB 0.027 29.754 29.700 0.045 0.000 0.755 449 E HN 0.262 nan 8.360 nan 0.000 0.447 450 L N 0.844 122.026 121.223 -0.069 0.000 2.129 450 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 450 L C 2.511 179.419 176.870 0.063 0.000 1.087 450 L CA 1.281 56.104 54.840 -0.029 0.000 0.757 450 L CB -0.455 41.615 42.059 0.018 0.000 0.896 450 L HN 0.184 nan 8.230 nan 0.000 0.434 451 S N 0.011 115.759 115.700 0.081 0.000 2.720 451 S HA 0.056 4.526 4.470 -0.000 0.000 0.222 451 S C 1.305 175.927 174.600 0.038 0.000 0.958 451 S CA 0.480 58.723 58.200 0.072 0.000 0.943 451 S CB -0.558 62.672 63.200 0.051 0.000 0.779 451 S HN 0.636 nan 8.310 nan 0.000 0.526 452 G N 1.079 109.893 108.800 0.024 0.000 2.246 452 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.273 452 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.273 452 G C -0.285 174.622 174.900 0.012 0.000 1.055 452 G CA 0.552 45.660 45.100 0.014 0.000 0.851 452 G HN 0.745 nan 8.290 nan 0.000 0.500 453 E N -0.295 119.912 120.200 0.012 0.000 2.232 453 E HA 0.758 5.108 4.350 -0.000 0.000 0.264 453 E C 0.504 177.110 176.600 0.009 0.000 0.973 453 E CA -0.496 55.910 56.400 0.010 0.000 0.849 453 E CB 1.274 30.980 29.700 0.010 0.000 1.198 453 E HN 0.783 nan 8.360 nan 0.000 0.407 454 A N 2.195 125.020 122.820 0.007 0.000 2.309 454 A HA 0.402 4.722 4.320 -0.000 0.000 0.290 454 A C -0.013 177.575 177.584 0.006 0.000 1.206 454 A CA -0.386 51.655 52.037 0.007 0.000 0.850 454 A CB 0.920 19.924 19.000 0.006 0.000 1.118 454 A HN 0.439 nan 8.150 nan 0.000 0.523 455 V N 1.839 121.758 119.914 0.008 0.000 3.221 455 V HA 0.255 4.375 4.120 -0.000 0.000 0.254 455 V C 1.047 177.143 176.094 0.004 0.000 1.586 455 V CA 0.887 63.188 62.300 0.001 0.000 1.074 455 V CB 0.103 31.924 31.823 -0.003 0.000 0.912 455 V HN 1.033 nan 8.190 nan 0.000 0.426 456 A N 0.011 122.841 122.820 0.017 0.000 2.301 456 A HA 0.538 4.858 4.320 -0.000 0.000 0.298 456 A C 0.921 178.511 177.584 0.009 0.000 1.185 456 A CA 0.189 52.238 52.037 0.021 0.000 0.830 456 A CB 1.471 20.489 19.000 0.030 0.000 1.112 456 A HN 0.056 nan 8.150 nan 0.000 0.508 457 V N 3.032 122.960 119.914 0.024 0.000 2.719 457 V HA -0.100 4.020 4.120 -0.000 0.000 0.252 457 V C 1.864 177.930 176.094 -0.048 0.000 1.065 457 V CA 1.620 63.935 62.300 0.025 0.000 1.086 457 V CB -0.435 31.453 31.823 0.109 0.000 0.700 457 V HN 0.818 nan 8.190 nan 0.000 0.467 458 L N -0.386 120.762 121.223 -0.126 0.000 2.610 458 L HA 0.041 4.380 4.340 -0.000 0.000 0.232 458 L C 1.721 178.524 176.870 -0.112 0.000 1.149 458 L CA 0.815 55.530 54.840 -0.209 0.000 0.872 458 L CB -0.193 41.673 42.059 -0.321 0.000 0.992 458 L HN 0.395 nan 8.230 nan 0.000 0.447 459 E N -1.102 119.062 120.200 -0.060 0.000 2.562 459 E HA 0.104 4.454 4.350 -0.000 0.000 0.214 459 E C -0.003 176.581 176.600 -0.026 0.000 0.979 459 E CA -0.181 56.195 56.400 -0.039 0.000 1.002 459 E CB 0.993 30.680 29.700 -0.021 0.000 1.048 459 E HN 0.118 nan 8.360 nan 0.000 0.488 460 V N 3.156 123.056 119.914 -0.024 0.000 2.479 460 V HA 0.058 4.178 4.120 -0.000 0.000 0.281 460 V C 0.291 176.377 176.094 -0.013 0.000 1.031 460 V CA 0.154 62.447 62.300 -0.012 0.000 1.038 460 V CB 0.339 32.161 31.823 -0.003 0.000 0.981 460 V HN 0.189 nan 8.190 nan 0.000 0.478 461 M N 5.403 124.998 119.600 -0.009 0.000 2.367 461 M HA 0.524 5.004 4.480 -0.000 0.000 0.339 461 M C -1.475 174.825 176.300 -0.001 0.000 1.177 461 M CA -2.507 52.788 55.300 -0.007 0.000 1.068 461 M CB -0.123 32.473 32.600 -0.006 0.000 1.602 461 M HN 0.439 nan 8.290 nan 0.000 0.457 462 P HA 0.000 nan 4.420 nan 0.000 0.216 462 P CA 0.000 63.104 63.100 0.006 0.000 0.800 462 P CB 0.000 31.705 31.700 0.008 0.000 0.726