REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jrp_1_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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 E N 5.730 125.943 120.200 0.021 0.000 2.166 2 E HA 0.768 5.118 4.350 -0.000 0.000 0.275 2 E C -1.248 175.369 176.600 0.027 0.000 0.941 2 E CA -0.690 55.724 56.400 0.024 0.000 0.784 2 E CB 1.647 31.356 29.700 0.015 0.000 1.115 2 E HN 0.675 nan 8.360 nan 0.000 0.399 3 I N -0.011 120.592 120.570 0.056 0.000 3.145 3 I HA 0.906 5.076 4.170 -0.000 0.000 0.313 3 I C -1.314 174.878 176.117 0.125 0.000 1.122 3 I CA -0.950 60.401 61.300 0.085 0.000 0.987 3 I CB 2.169 40.231 38.000 0.104 0.000 1.236 3 I HN 0.536 nan 8.210 nan 0.000 0.453 4 A N 2.622 125.547 122.820 0.174 0.000 2.469 4 A HA 0.972 5.292 4.320 -0.000 0.000 0.299 4 A C -1.147 176.642 177.584 0.342 0.000 1.098 4 A CA -0.545 51.573 52.037 0.134 0.000 0.737 4 A CB 1.503 20.581 19.000 0.129 0.000 1.312 4 A HN 0.997 nan 8.150 nan 0.000 0.414 5 F N -1.410 118.573 119.950 0.055 0.000 2.807 5 F HA 0.677 5.203 4.527 -0.000 0.000 0.316 5 F C -1.612 173.985 175.800 -0.337 0.000 1.162 5 F CA -1.143 56.797 58.000 -0.100 0.000 0.910 5 F CB 1.076 40.018 39.000 -0.098 0.000 1.314 5 F HN 0.506 nan 8.300 nan 0.000 0.454 6 L N 2.665 123.614 121.223 -0.456 0.000 2.282 6 L HA 0.723 5.063 4.340 -0.000 0.000 0.288 6 L C -1.321 175.470 176.870 -0.131 0.000 1.033 6 L CA -0.714 53.788 54.840 -0.564 0.000 0.807 6 L CB 1.335 42.803 42.059 -0.985 0.000 1.209 6 L HN 0.715 nan 8.230 nan 0.000 0.423 7 L N 5.818 126.987 121.223 -0.090 0.000 2.316 7 L HA 0.517 4.857 4.340 -0.000 0.000 0.280 7 L C -0.091 176.775 176.870 -0.007 0.000 1.006 7 L CA 0.053 54.912 54.840 0.032 0.000 0.836 7 L CB 0.734 42.833 42.059 0.068 0.000 1.221 7 L HN 0.728 nan 8.230 nan 0.000 0.418 8 N N 4.512 123.218 118.700 0.011 0.000 2.716 8 N HA -0.239 4.501 4.740 -0.000 0.000 0.250 8 N C 1.008 176.526 175.510 0.015 0.000 1.033 8 N CA 1.287 54.351 53.050 0.024 0.000 0.727 8 N CB -1.037 37.463 38.487 0.022 0.000 0.950 8 N HN 1.229 nan 8.380 nan 0.000 0.541 9 G N -1.090 107.706 108.800 -0.006 0.000 2.225 9 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 9 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 9 G C -0.105 174.780 174.900 -0.024 0.000 0.988 9 G CA 0.609 45.708 45.100 -0.001 0.000 0.625 9 G HN 0.557 nan 8.290 nan 0.000 0.527 10 E N 1.270 121.440 120.200 -0.050 0.000 2.214 10 E HA 0.543 4.893 4.350 -0.000 0.000 0.274 10 E C 0.457 176.993 176.600 -0.106 0.000 0.977 10 E CA 0.009 56.375 56.400 -0.055 0.000 0.827 10 E CB 0.932 30.599 29.700 -0.054 0.000 1.130 10 E HN 0.300 nan 8.360 nan 0.000 0.394 11 T N 1.218 115.728 114.554 -0.074 0.000 2.832 11 T HA 0.499 4.849 4.350 -0.000 0.000 0.296 11 T C -0.074 174.518 174.700 -0.180 0.000 0.968 11 T CA -0.802 61.242 62.100 -0.093 0.000 1.107 11 T CB 1.129 70.017 68.868 0.032 0.000 0.916 11 T HN 0.192 nan 8.240 nan 0.000 0.517 12 R N 1.503 121.787 120.500 -0.360 0.000 2.561 12 R HA 0.482 4.822 4.340 -0.000 0.000 0.297 12 R C -0.746 175.269 176.300 -0.475 0.000 0.969 12 R CA -0.827 54.999 56.100 -0.456 0.000 0.879 12 R CB 1.275 31.158 30.300 -0.695 0.000 1.178 12 R HN 0.703 nan 8.270 nan 0.000 0.445 13 R N 2.816 123.164 120.500 -0.254 0.000 2.494 13 R HA 0.613 4.953 4.340 -0.000 0.000 0.305 13 R C -0.898 175.345 176.300 -0.096 0.000 0.959 13 R CA -0.981 55.032 56.100 -0.145 0.000 0.864 13 R CB 1.916 32.176 30.300 -0.066 0.000 1.159 13 R HN 0.285 nan 8.270 nan 0.000 0.446 14 V N 2.360 122.261 119.914 -0.022 0.000 2.823 14 V HA 0.453 4.573 4.120 -0.000 0.000 0.312 14 V C 0.182 176.305 176.094 0.048 0.000 1.072 14 V CA -1.107 61.214 62.300 0.035 0.000 0.937 14 V CB 2.491 34.387 31.823 0.123 0.000 1.013 14 V HN 0.627 nan 8.190 nan 0.000 0.430 15 R N 2.744 123.267 120.500 0.038 0.000 2.205 15 R HA 0.488 4.828 4.340 -0.000 0.000 0.342 15 R C -0.686 175.641 176.300 0.045 0.000 1.058 15 R CA -0.332 55.789 56.100 0.036 0.000 0.904 15 R CB 0.606 30.923 30.300 0.027 0.000 1.089 15 R HN 0.622 nan 8.270 nan 0.000 0.471 16 I N 3.768 124.367 120.570 0.048 0.000 2.436 16 I HA -0.050 4.120 4.170 -0.000 0.000 0.289 16 I C 1.162 177.308 176.117 0.049 0.000 1.083 16 I CA 0.675 62.005 61.300 0.050 0.000 1.372 16 I CB 0.745 38.776 38.000 0.050 0.000 1.408 16 I HN 0.610 nan 8.210 nan 0.000 0.516 17 E N 3.084 123.313 120.200 0.048 0.000 2.399 17 E HA 0.008 4.358 4.350 -0.000 0.000 0.205 17 E C -0.218 176.414 176.600 0.053 0.000 0.906 17 E CA 0.160 56.588 56.400 0.047 0.000 0.998 17 E CB 0.592 30.316 29.700 0.040 0.000 1.002 17 E HN 0.513 nan 8.360 nan 0.000 0.501 18 D N 1.121 121.555 120.400 0.056 0.000 2.462 18 D HA 0.093 4.733 4.640 -0.000 0.000 0.245 18 D C -2.048 174.299 176.300 0.078 0.000 1.122 18 D CA -2.365 51.674 54.000 0.065 0.000 0.864 18 D CB 1.647 42.482 40.800 0.058 0.000 1.098 18 D HN -0.156 nan 8.370 nan 0.000 0.541 19 P HA 0.060 nan 4.420 nan 0.000 0.253 19 P C 0.723 178.147 177.300 0.207 0.000 1.260 19 P CA 0.156 63.355 63.100 0.166 0.000 0.800 19 P CB 0.549 32.385 31.700 0.227 0.000 1.162 20 T N -1.273 113.364 114.554 0.138 0.000 3.023 20 T HA 0.057 4.407 4.350 -0.000 0.000 0.253 20 T C 0.793 175.544 174.700 0.085 0.000 1.038 20 T CA -0.079 62.104 62.100 0.138 0.000 0.962 20 T CB -0.282 68.653 68.868 0.112 0.000 1.018 20 T HN 0.120 nan 8.240 nan 0.000 0.521 21 Q N 2.645 122.481 119.800 0.060 0.000 2.283 21 Q HA 0.076 4.416 4.340 -0.000 0.000 0.301 21 Q C 0.173 176.177 176.000 0.007 0.000 1.063 21 Q CA -0.135 55.687 55.803 0.032 0.000 0.952 21 Q CB 0.480 29.233 28.738 0.025 0.000 1.166 21 Q HN 0.511 nan 8.270 nan 0.000 0.381 22 S N 3.020 118.721 115.700 0.001 0.000 2.603 22 S HA 0.064 4.534 4.470 -0.000 0.000 0.268 22 S C 0.876 175.450 174.600 -0.043 0.000 1.317 22 S CA -0.871 57.314 58.200 -0.024 0.000 1.012 22 S CB 1.006 64.197 63.200 -0.016 0.000 0.926 22 S HN 0.737 nan 8.310 nan 0.000 0.539 23 L N 1.844 123.023 121.223 -0.074 0.000 1.989 23 L HA -0.006 4.334 4.340 -0.000 0.000 0.211 23 L C 2.282 179.116 176.870 -0.059 0.000 1.071 23 L CA 1.847 56.631 54.840 -0.094 0.000 0.749 23 L CB -1.474 40.509 42.059 -0.126 0.000 0.890 23 L HN 0.891 nan 8.230 nan 0.000 0.431 24 L N -0.057 121.137 121.223 -0.048 0.000 2.034 24 L HA -0.279 4.061 4.340 -0.000 0.000 0.217 24 L C 2.520 179.380 176.870 -0.015 0.000 1.077 24 L CA 2.212 57.033 54.840 -0.031 0.000 0.769 24 L CB -0.803 41.242 42.059 -0.023 0.000 0.890 24 L HN 0.487 nan 8.230 nan 0.000 0.435 25 E N -0.338 119.857 120.200 -0.008 0.000 2.028 25 E HA -0.278 4.072 4.350 -0.000 0.000 0.191 25 E C 2.293 178.897 176.600 0.006 0.000 0.988 25 E CA 1.553 57.955 56.400 0.004 0.000 0.799 25 E CB -0.967 28.741 29.700 0.012 0.000 0.755 25 E HN 0.604 nan 8.360 nan 0.000 0.447 26 L N 1.239 122.464 121.223 0.003 0.000 2.064 26 L HA -0.248 4.092 4.340 -0.000 0.000 0.216 26 L C 2.496 179.377 176.870 0.020 0.000 1.077 26 L CA 1.441 56.292 54.840 0.018 0.000 0.766 26 L CB -0.330 41.747 42.059 0.029 0.000 0.890 26 L HN 0.076 nan 8.230 nan 0.000 0.435 27 L N -0.729 120.498 121.223 0.006 0.000 1.970 27 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 27 L C 2.847 179.723 176.870 0.009 0.000 1.071 27 L CA 1.792 56.638 54.840 0.009 0.000 0.751 27 L CB -0.580 41.474 42.059 -0.008 0.000 0.889 27 L HN 0.249 nan 8.230 nan 0.000 0.432 28 R N -0.206 120.297 120.500 0.006 0.000 2.115 28 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 28 R C 2.192 178.501 176.300 0.014 0.000 1.111 28 R CA 1.116 57.222 56.100 0.009 0.000 0.976 28 R CB -0.386 29.920 30.300 0.011 0.000 0.870 28 R HN 0.349 nan 8.270 nan 0.000 0.445 29 A N 0.908 123.738 122.820 0.016 0.000 2.168 29 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 29 A C 1.479 179.074 177.584 0.018 0.000 1.152 29 A CA 0.848 52.896 52.037 0.019 0.000 0.716 29 A CB 0.053 19.065 19.000 0.021 0.000 0.794 29 A HN 0.108 nan 8.150 nan 0.000 0.465 30 E N -1.346 118.866 120.200 0.019 0.000 2.479 30 E HA 0.169 4.519 4.350 -0.000 0.000 0.193 30 E C 1.271 177.879 176.600 0.013 0.000 1.049 30 E CA 0.682 57.094 56.400 0.019 0.000 0.870 30 E CB 0.219 29.935 29.700 0.028 0.000 0.944 30 E HN 0.729 nan 8.360 nan 0.000 0.492 31 G N 1.299 110.106 108.800 0.012 0.000 2.176 31 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.232 31 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.232 31 G C 0.456 175.359 174.900 0.005 0.000 0.986 31 G CA 0.084 45.189 45.100 0.009 0.000 0.643 31 G HN 0.242 nan 8.290 nan 0.000 0.522 32 L N 2.134 123.360 121.223 0.005 0.000 2.437 32 L HA 0.287 4.627 4.340 -0.000 0.000 0.243 32 L C 1.993 178.858 176.870 -0.008 0.000 1.346 32 L CA 0.218 55.058 54.840 -0.000 0.000 1.233 32 L CB 0.088 42.149 42.059 0.003 0.000 1.436 32 L HN 0.122 nan 8.230 nan 0.000 0.416 33 T N 0.827 115.377 114.554 -0.006 0.000 2.969 33 T HA -0.142 4.208 4.350 -0.000 0.000 0.271 33 T C 1.861 176.545 174.700 -0.027 0.000 1.127 33 T CA 1.542 63.638 62.100 -0.008 0.000 1.102 33 T CB 0.013 68.882 68.868 0.001 0.000 0.855 33 T HN 0.799 nan 8.240 nan 0.000 0.536 34 G N 0.724 109.504 108.800 -0.034 0.000 2.448 34 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.218 34 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.218 34 G C 0.705 175.551 174.900 -0.090 0.000 1.135 34 G CA 0.341 45.409 45.100 -0.054 0.000 0.784 34 G HN 0.470 nan 8.290 nan 0.000 0.543 35 T N 2.974 117.482 114.554 -0.076 0.000 2.738 35 T HA 0.347 4.697 4.350 -0.000 0.000 0.293 35 T C 0.043 174.672 174.700 -0.118 0.000 0.913 35 T CA -0.324 61.720 62.100 -0.093 0.000 1.103 35 T CB 1.260 70.091 68.868 -0.061 0.000 0.880 35 T HN 0.012 nan 8.240 nan 0.000 0.526 36 K N 2.809 123.085 120.400 -0.207 0.000 2.126 36 K HA 0.274 4.594 4.320 -0.000 0.000 0.257 36 K C 0.368 176.911 176.600 -0.095 0.000 1.007 36 K CA -0.532 55.602 56.287 -0.255 0.000 0.928 36 K CB 1.194 33.247 32.500 -0.745 0.000 1.013 36 K HN 0.740 nan 8.250 nan 0.000 0.473 37 E N 0.187 120.405 120.200 0.030 0.000 2.133 37 E HA 0.366 4.716 4.350 -0.000 0.000 0.274 37 E C -0.006 176.704 176.600 0.182 0.000 0.930 37 E CA -0.558 55.889 56.400 0.078 0.000 0.770 37 E CB 0.878 30.622 29.700 0.072 0.000 1.104 37 E HN 0.709 nan 8.360 nan 0.000 0.403 38 G N 2.470 111.363 108.800 0.154 0.000 2.801 38 G HA2 0.018 3.978 3.960 -0.000 0.000 0.213 38 G HA3 0.018 3.978 3.960 -0.000 0.000 0.213 38 G C 0.772 175.736 174.900 0.107 0.000 1.052 38 G CA 0.652 45.873 45.100 0.202 0.000 0.868 38 G HN 0.731 nan 8.290 nan 0.000 0.589 39 C N -3.441 115.903 119.300 0.072 0.000 4.543 39 C HA 0.424 4.884 4.460 -0.000 0.000 0.546 39 C C 1.073 176.088 174.990 0.042 0.000 1.292 39 C CA 0.454 59.503 59.018 0.051 0.000 2.519 39 C CB -0.380 27.385 27.740 0.043 0.000 3.583 39 C HN 0.355 nan 8.230 nan 0.000 0.489 40 N N 1.296 120.017 118.700 0.036 0.000 2.850 40 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 40 N C 0.239 175.764 175.510 0.024 0.000 1.060 40 N CA 1.182 54.249 53.050 0.028 0.000 0.825 40 N CB -0.719 37.788 38.487 0.034 0.000 1.132 40 N HN 0.846 nan 8.380 nan 0.000 0.564 41 E N -1.061 119.152 120.200 0.022 0.000 2.714 41 E HA 0.202 4.552 4.350 -0.000 0.000 0.219 41 E C 1.167 177.772 176.600 0.008 0.000 0.979 41 E CA 0.540 56.951 56.400 0.019 0.000 1.092 41 E CB 0.431 30.146 29.700 0.026 0.000 1.049 41 E HN 0.490 nan 8.360 nan 0.000 0.487 42 G N 1.596 110.397 108.800 0.002 0.000 2.253 42 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.251 42 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.251 42 G C 0.711 175.608 174.900 -0.005 0.000 0.998 42 G CA 0.725 45.821 45.100 -0.006 0.000 0.621 42 G HN 0.368 nan 8.290 nan 0.000 0.524 43 D N -0.521 119.882 120.400 0.004 0.000 2.317 43 D HA 0.122 4.762 4.640 -0.000 0.000 0.211 43 D C 2.475 178.783 176.300 0.013 0.000 0.966 43 D CA 1.580 55.585 54.000 0.008 0.000 0.876 43 D CB -0.109 40.701 40.800 0.017 0.000 0.927 43 D HN 0.785 nan 8.370 nan 0.000 0.519 44 C N -3.152 116.156 119.300 0.013 0.000 2.935 44 C HA 0.667 5.127 4.460 -0.000 0.000 0.308 44 C C 2.094 177.069 174.990 -0.025 0.000 1.263 44 C CA 0.264 59.295 59.018 0.022 0.000 1.738 44 C CB 0.025 27.798 27.740 0.056 0.000 2.237 44 C HN 0.350 nan 8.230 nan 0.000 0.600 45 G N 0.980 109.749 108.800 -0.053 0.000 2.241 45 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.244 45 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.244 45 G C 1.277 176.105 174.900 -0.119 0.000 0.998 45 G CA 0.604 45.634 45.100 -0.116 0.000 0.621 45 G HN 1.460 nan 8.290 nan 0.000 0.519 46 A N 0.139 122.916 122.820 -0.070 0.000 2.194 46 A HA 0.114 4.434 4.320 -0.000 0.000 0.220 46 A C 2.230 179.753 177.584 -0.102 0.000 1.162 46 A CA 2.422 54.411 52.037 -0.080 0.000 0.674 46 A CB -1.054 17.934 19.000 -0.019 0.000 0.789 46 A HN 1.824 nan 8.150 nan 0.000 0.470 47 C N -2.379 116.874 119.300 -0.077 0.000 2.760 47 C HA 0.407 4.867 4.460 -0.000 0.000 0.293 47 C C 0.690 175.634 174.990 -0.076 0.000 1.383 47 C CA -0.660 58.313 59.018 -0.074 0.000 1.771 47 C CB -1.953 25.758 27.740 -0.050 0.000 2.353 47 C HN 0.287 nan 8.230 nan 0.000 0.578 48 T N 2.982 117.483 114.554 -0.089 0.000 2.902 48 T HA 0.415 4.765 4.350 -0.000 0.000 0.301 48 T C 0.382 175.038 174.700 -0.072 0.000 1.012 48 T CA 0.609 62.658 62.100 -0.085 0.000 1.151 48 T CB 0.659 69.462 68.868 -0.107 0.000 0.946 48 T HN 0.853 nan 8.240 nan 0.000 0.542 49 V N 1.462 121.337 119.914 -0.066 0.000 3.102 49 V HA 0.717 4.837 4.120 -0.000 0.000 0.312 49 V C -0.496 175.567 176.094 -0.052 0.000 1.135 49 V CA -1.520 60.745 62.300 -0.058 0.000 1.022 49 V CB 2.277 34.062 31.823 -0.063 0.000 1.056 49 V HN 0.868 nan 8.190 nan 0.000 0.436 50 M N 3.981 123.557 119.600 -0.041 0.000 2.088 50 M HA 0.657 5.137 4.480 -0.000 0.000 0.346 50 M C -0.767 175.509 176.300 -0.039 0.000 1.111 50 M CA -0.633 54.647 55.300 -0.034 0.000 1.017 50 M CB 0.776 33.365 32.600 -0.018 0.000 1.568 50 M HN 0.878 nan 8.290 nan 0.000 0.445 51 I N 2.034 122.576 120.570 -0.046 0.000 2.822 51 I HA 0.769 4.939 4.170 -0.000 0.000 0.312 51 I C -0.917 175.182 176.117 -0.031 0.000 1.011 51 I CA -0.966 60.304 61.300 -0.050 0.000 1.105 51 I CB 1.922 39.878 38.000 -0.072 0.000 1.291 51 I HN 0.863 nan 8.210 nan 0.000 0.474 52 R N 2.074 122.562 120.500 -0.020 0.000 2.643 52 R HA 0.534 4.874 4.340 -0.000 0.000 0.269 52 R C -2.216 174.098 176.300 0.024 0.000 1.037 52 R CA -0.285 55.815 56.100 0.001 0.000 0.894 52 R CB 2.073 32.379 30.300 0.011 0.000 1.238 52 R HN 1.040 nan 8.270 nan 0.000 0.459 53 D N 1.892 122.308 120.400 0.028 0.000 2.865 53 D HA 0.159 4.799 4.640 -0.000 0.000 0.343 53 D C 0.099 176.416 176.300 0.030 0.000 1.372 53 D CA -0.081 53.947 54.000 0.046 0.000 0.862 53 D CB 0.271 41.085 40.800 0.024 0.000 1.425 53 D HN 0.433 nan 8.370 nan 0.000 0.501 54 A N -0.009 122.826 122.820 0.026 0.000 1.972 54 A HA 0.195 4.515 4.320 -0.000 0.000 0.219 54 A C 2.111 179.697 177.584 0.002 0.000 1.169 54 A CA 2.762 54.807 52.037 0.015 0.000 0.635 54 A CB -1.286 17.721 19.000 0.011 0.000 0.810 54 A HN 0.915 nan 8.150 nan 0.000 0.446 55 A N -1.623 121.193 122.820 -0.006 0.000 2.125 55 A HA 0.386 4.706 4.320 -0.000 0.000 0.219 55 A C 1.600 179.177 177.584 -0.011 0.000 1.156 55 A CA 1.872 53.901 52.037 -0.013 0.000 0.671 55 A CB -0.850 18.136 19.000 -0.024 0.000 0.794 55 A HN 2.061 nan 8.150 nan 0.000 0.459 56 G N -1.803 106.994 108.800 -0.006 0.000 2.297 56 G HA2 0.326 4.286 3.960 -0.000 0.000 0.209 56 G HA3 0.326 4.286 3.960 -0.000 0.000 0.209 56 G C -0.193 174.702 174.900 -0.007 0.000 1.267 56 G CA 0.152 45.248 45.100 -0.006 0.000 1.127 56 G HN 1.646 nan 8.290 nan 0.000 0.498 57 S N -0.610 115.085 115.700 -0.009 0.000 2.526 57 S HA 0.928 5.398 4.470 -0.000 0.000 0.293 57 S C -0.252 174.340 174.600 -0.013 0.000 1.092 57 S CA -0.192 58.002 58.200 -0.011 0.000 0.980 57 S CB 2.394 65.591 63.200 -0.005 0.000 1.048 57 S HN 1.173 nan 8.310 nan 0.000 0.483 58 R N 1.056 121.545 120.500 -0.019 0.000 2.831 58 R HA 0.868 5.208 4.340 -0.000 0.000 0.266 58 R C -1.230 175.056 176.300 -0.024 0.000 1.051 58 R CA -1.201 54.887 56.100 -0.019 0.000 0.943 58 R CB 1.217 31.502 30.300 -0.026 0.000 1.228 58 R HN 0.795 nan 8.270 nan 0.000 0.467 59 A N 0.809 123.615 122.820 -0.023 0.000 2.304 59 A HA 0.720 5.040 4.320 -0.000 0.000 0.323 59 A C -0.322 177.239 177.584 -0.039 0.000 1.195 59 A CA -0.599 51.419 52.037 -0.031 0.000 0.826 59 A CB 0.898 19.883 19.000 -0.025 0.000 1.184 59 A HN 0.662 nan 8.150 nan 0.000 0.496 60 V N 0.433 120.317 119.914 -0.050 0.000 3.159 60 V HA 0.569 4.689 4.120 -0.000 0.000 0.308 60 V C -0.871 175.188 176.094 -0.058 0.000 1.190 60 V CA -1.359 60.910 62.300 -0.052 0.000 1.037 60 V CB 2.044 33.832 31.823 -0.058 0.000 1.060 60 V HN 0.820 nan 8.190 nan 0.000 0.437 61 N N 1.715 120.383 118.700 -0.053 0.000 2.444 61 N HA 0.441 5.181 4.740 -0.000 0.000 0.271 61 N C 0.871 176.346 175.510 -0.058 0.000 1.069 61 N CA 0.132 53.149 53.050 -0.055 0.000 0.965 61 N CB 2.101 40.562 38.487 -0.044 0.000 1.092 61 N HN 1.036 nan 8.380 nan 0.000 0.476 62 A N 1.386 124.169 122.820 -0.061 0.000 2.119 62 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 62 A C 2.236 179.787 177.584 -0.054 0.000 1.153 62 A CA 0.556 52.553 52.037 -0.067 0.000 0.692 62 A CB -0.608 18.352 19.000 -0.067 0.000 0.799 62 A HN 0.926 nan 8.150 nan 0.000 0.458 63 C N -1.627 117.649 119.300 -0.040 0.000 2.446 63 C HA 0.176 4.636 4.460 -0.000 0.000 0.279 63 C C 2.173 177.146 174.990 -0.029 0.000 1.366 63 C CA 0.567 59.569 59.018 -0.027 0.000 1.763 63 C CB -1.552 26.180 27.740 -0.013 0.000 1.929 63 C HN 0.467 nan 8.230 nan 0.000 0.509 64 L N 0.282 121.483 121.223 -0.038 0.000 2.418 64 L HA 0.199 4.539 4.340 -0.000 0.000 0.218 64 L C 1.361 178.198 176.870 -0.054 0.000 1.125 64 L CA 0.505 55.319 54.840 -0.043 0.000 0.835 64 L CB -0.341 41.693 42.059 -0.042 0.000 0.953 64 L HN 0.506 nan 8.230 nan 0.000 0.454 65 M N 1.392 120.951 119.600 -0.068 0.000 2.149 65 M HA 0.438 4.918 4.480 -0.000 0.000 0.342 65 M C -0.608 175.622 176.300 -0.116 0.000 1.068 65 M CA -0.362 54.880 55.300 -0.096 0.000 0.991 65 M CB 1.482 34.013 32.600 -0.115 0.000 1.596 65 M HN -0.080 nan 8.290 nan 0.000 0.439 66 M N 3.479 123.001 119.600 -0.130 0.000 2.368 66 M HA 0.295 4.775 4.480 -0.000 0.000 0.311 66 M C 0.752 176.897 176.300 -0.258 0.000 1.168 66 M CA -0.803 54.415 55.300 -0.138 0.000 1.044 66 M CB 0.895 33.478 32.600 -0.028 0.000 1.506 66 M HN 0.807 nan 8.290 nan 0.000 0.475 67 L N 0.920 122.020 121.223 -0.205 0.000 1.965 67 L HA -0.203 4.137 4.340 -0.000 0.000 0.226 67 L C -0.403 176.277 176.870 -0.317 0.000 1.083 67 L CA 2.414 57.112 54.840 -0.236 0.000 0.790 67 L CB -1.921 40.063 42.059 -0.125 0.000 0.898 67 L HN 0.577 nan 8.230 nan 0.000 0.439 68 P HA -0.260 nan 4.420 nan 0.000 0.219 68 P C 1.310 178.363 177.300 -0.412 0.000 1.151 68 P CA 1.556 64.396 63.100 -0.433 0.000 0.850 68 P CB -0.051 31.184 31.700 -0.774 0.000 0.784 69 Q N -1.100 118.383 119.800 -0.530 0.000 2.437 69 Q HA -0.067 4.273 4.340 -0.000 0.000 0.210 69 Q C 1.568 177.449 176.000 -0.198 0.000 0.972 69 Q CA 0.685 56.287 55.803 -0.335 0.000 0.903 69 Q CB -0.405 28.118 28.738 -0.358 0.000 0.967 69 Q HN 0.429 nan 8.270 nan 0.000 0.486 70 I N -4.093 116.343 120.570 -0.224 0.000 3.974 70 I HA 0.420 4.590 4.170 -0.000 0.000 0.334 70 I C 0.258 176.330 176.117 -0.075 0.000 1.437 70 I CA -0.795 60.383 61.300 -0.203 0.000 1.113 70 I CB 0.165 37.923 38.000 -0.405 0.000 1.063 70 I HN -0.206 nan 8.210 nan 0.000 0.400 71 A N 1.827 124.659 122.820 0.021 0.000 2.567 71 A HA 0.372 4.692 4.320 -0.000 0.000 0.240 71 A C 1.613 179.315 177.584 0.197 0.000 1.053 71 A CA 0.852 52.958 52.037 0.115 0.000 0.755 71 A CB -0.715 18.290 19.000 0.007 0.000 0.978 71 A HN 1.249 nan 8.150 nan 0.000 0.507 72 G N 1.940 110.909 108.800 0.282 0.000 2.155 72 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 72 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 72 G C 0.213 175.344 174.900 0.385 0.000 0.983 72 G CA 1.031 46.347 45.100 0.361 0.000 0.676 72 G HN 0.936 nan 8.290 nan 0.000 0.528 73 K N -0.347 120.204 120.400 0.252 0.000 2.245 73 K HA 0.831 5.150 4.320 -0.000 0.000 0.234 73 K C -0.027 176.589 176.600 0.026 0.000 1.021 73 K CA -0.282 56.087 56.287 0.138 0.000 0.898 73 K CB 1.837 34.352 32.500 0.025 0.000 1.163 73 K HN 0.569 nan 8.250 nan 0.000 0.459 74 A N 1.338 124.142 122.820 -0.026 0.000 2.331 74 A HA 0.533 4.853 4.320 -0.000 0.000 0.320 74 A C -1.428 176.119 177.584 -0.062 0.000 1.138 74 A CA -0.651 51.308 52.037 -0.131 0.000 0.790 74 A CB 0.694 19.624 19.000 -0.118 0.000 1.206 74 A HN 0.488 nan 8.150 nan 0.000 0.470 75 L N 2.095 123.292 121.223 -0.043 0.000 2.333 75 L HA 0.827 5.167 4.340 -0.000 0.000 0.280 75 L C -0.389 176.477 176.870 -0.006 0.000 1.004 75 L CA -0.425 54.396 54.840 -0.031 0.000 0.820 75 L CB 1.502 43.538 42.059 -0.037 0.000 1.247 75 L HN 0.708 nan 8.230 nan 0.000 0.416 76 R N 2.078 122.574 120.500 -0.007 0.000 2.494 76 R HA 0.756 5.096 4.340 -0.000 0.000 0.305 76 R C -0.348 175.954 176.300 0.004 0.000 0.959 76 R CA 0.010 56.120 56.100 0.015 0.000 0.864 76 R CB 1.518 31.839 30.300 0.035 0.000 1.159 76 R HN 0.899 nan 8.270 nan 0.000 0.446 77 T N 0.144 114.702 114.554 0.008 0.000 2.870 77 T HA 0.264 4.614 4.350 -0.000 0.000 0.277 77 T C 1.138 175.837 174.700 -0.001 0.000 1.000 77 T CA -0.717 61.379 62.100 -0.007 0.000 0.982 77 T CB 0.737 69.598 68.868 -0.010 0.000 1.249 77 T HN 0.463 nan 8.240 nan 0.000 0.589 78 I N 1.397 121.958 120.570 -0.015 0.000 2.208 78 I HA -0.139 4.030 4.170 -0.000 0.000 0.245 78 I C 2.435 178.553 176.117 0.001 0.000 1.097 78 I CA 1.774 63.068 61.300 -0.011 0.000 1.363 78 I CB -0.534 37.451 38.000 -0.026 0.000 1.051 78 I HN 0.806 nan 8.210 nan 0.000 0.413 79 E N 0.177 120.375 120.200 -0.004 0.000 2.401 79 E HA -0.114 4.236 4.350 -0.000 0.000 0.199 79 E C 1.604 178.207 176.600 0.006 0.000 1.023 79 E CA 1.084 57.482 56.400 -0.003 0.000 0.859 79 E CB -0.827 28.868 29.700 -0.008 0.000 0.780 79 E HN 0.604 nan 8.360 nan 0.000 0.523 80 G N 1.011 109.826 108.800 0.025 0.000 3.820 80 G HA2 0.255 4.215 3.960 -0.000 0.000 0.293 80 G HA3 0.255 4.215 3.960 -0.000 0.000 0.293 80 G C 0.889 175.859 174.900 0.118 0.000 1.152 80 G CA -0.407 44.723 45.100 0.050 0.000 0.921 80 G HN 0.048 nan 8.290 nan 0.000 0.544 81 I N 0.775 121.410 120.570 0.110 0.000 3.427 81 I HA 0.218 4.388 4.170 -0.000 0.000 0.288 81 I C 1.611 177.935 176.117 0.344 0.000 1.249 81 I CA 0.029 61.451 61.300 0.202 0.000 1.421 81 I CB -0.209 37.841 38.000 0.083 0.000 1.086 81 I HN 0.187 nan 8.210 nan 0.000 0.448 82 A N 0.916 123.814 122.820 0.130 0.000 2.279 82 A HA 0.742 5.062 4.320 -0.000 0.000 0.303 82 A C 0.376 177.693 177.584 -0.444 0.000 1.108 82 A CA -0.295 51.731 52.037 -0.018 0.000 0.830 82 A CB 0.573 19.527 19.000 -0.076 0.000 1.106 82 A HN 0.218 nan 8.150 nan 0.000 0.493 83 A N 1.902 124.025 122.820 -1.162 0.000 2.407 83 A HA 0.529 4.849 4.320 -0.000 0.000 0.248 83 A C -1.430 175.750 177.584 -0.673 0.000 1.082 83 A CA -1.087 49.963 52.037 -1.645 0.000 0.785 83 A CB -0.399 17.330 19.000 -2.118 0.000 1.020 83 A HN 0.571 nan 8.150 nan 0.000 0.489 84 P HA -0.220 nan 4.420 nan 0.000 0.217 84 P C 0.696 177.879 177.300 -0.196 0.000 1.148 84 P CA 1.795 64.754 63.100 -0.235 0.000 0.834 84 P CB -0.020 31.590 31.700 -0.151 0.000 0.783 85 D N -2.286 117.980 120.400 -0.223 0.000 2.350 85 D HA -0.062 4.578 4.640 -0.000 0.000 0.216 85 D C 1.559 177.770 176.300 -0.149 0.000 0.968 85 D CA 1.293 55.202 54.000 -0.153 0.000 0.894 85 D CB -0.519 40.207 40.800 -0.124 0.000 0.909 85 D HN 0.300 nan 8.370 nan 0.000 0.520 86 G N 1.122 109.805 108.800 -0.196 0.000 2.232 86 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.226 86 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.226 86 G C 0.441 175.249 174.900 -0.153 0.000 0.996 86 G CA -0.073 44.937 45.100 -0.151 0.000 0.626 86 G HN 0.403 nan 8.290 nan 0.000 0.509 87 R N 0.744 121.131 120.500 -0.187 0.000 2.523 87 R HA 0.346 4.686 4.340 -0.000 0.000 0.281 87 R C 0.932 177.168 176.300 -0.105 0.000 0.969 87 R CA 0.166 56.185 56.100 -0.136 0.000 1.093 87 R CB 0.032 30.233 30.300 -0.165 0.000 0.917 87 R HN 0.374 nan 8.270 nan 0.000 0.408 88 L N 3.544 124.762 121.223 -0.008 0.000 2.417 88 L HA 0.125 4.465 4.340 -0.000 0.000 0.268 88 L C 0.862 177.848 176.870 0.193 0.000 1.158 88 L CA -0.385 54.495 54.840 0.067 0.000 0.819 88 L CB 0.553 42.648 42.059 0.059 0.000 1.112 88 L HN 0.586 nan 8.230 nan 0.000 0.458 89 H N 4.139 123.314 119.070 0.176 0.000 2.652 89 H HA 0.107 4.663 4.556 -0.000 0.000 0.349 89 H C -2.012 173.354 175.328 0.063 0.000 1.099 89 H CA -1.900 54.295 56.048 0.246 0.000 1.417 89 H CB 1.640 31.566 29.762 0.272 0.000 1.457 89 H HN 0.301 nan 8.280 nan 0.000 0.568 90 P HA -0.255 nan 4.420 nan 0.000 0.219 90 P C 1.736 179.119 177.300 0.139 0.000 1.153 90 P CA 1.407 64.494 63.100 -0.022 0.000 0.865 90 P CB 0.280 31.775 31.700 -0.341 0.000 0.788 91 V N -1.122 119.084 119.914 0.487 0.000 2.295 91 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 91 V C 2.434 178.563 176.094 0.057 0.000 1.049 91 V CA 1.992 64.358 62.300 0.110 0.000 1.024 91 V CB -0.932 30.787 31.823 -0.174 0.000 0.648 91 V HN 0.177 nan 8.190 nan 0.000 0.447 92 Q N -1.282 118.569 119.800 0.085 0.000 2.020 92 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 92 Q C 2.451 178.473 176.000 0.036 0.000 0.982 92 Q CA 1.674 57.506 55.803 0.048 0.000 0.838 92 Q CB -0.299 28.477 28.738 0.063 0.000 0.899 92 Q HN 0.474 nan 8.270 nan 0.000 0.423 93 Q N 0.062 119.891 119.800 0.048 0.000 2.133 93 Q HA -0.221 4.118 4.340 -0.000 0.000 0.208 93 Q C 2.067 178.072 176.000 0.009 0.000 0.991 93 Q CA 1.866 57.679 55.803 0.017 0.000 0.867 93 Q CB -0.506 28.245 28.738 0.021 0.000 0.911 93 Q HN 0.440 nan 8.270 nan 0.000 0.417 94 A N 0.150 122.995 122.820 0.041 0.000 1.902 94 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 94 A C 2.072 179.702 177.584 0.076 0.000 1.181 94 A CA 1.674 53.761 52.037 0.084 0.000 0.623 94 A CB -0.375 18.660 19.000 0.060 0.000 0.818 94 A HN 0.265 nan 8.150 nan 0.000 0.443 95 M N -0.151 119.463 119.600 0.023 0.000 2.099 95 M HA -0.057 4.423 4.480 -0.000 0.000 0.262 95 M C 2.179 178.463 176.300 -0.026 0.000 1.067 95 M CA 1.300 56.600 55.300 0.001 0.000 1.124 95 M CB -1.143 31.451 32.600 -0.010 0.000 1.353 95 M HN 0.447 nan 8.290 nan 0.000 0.410 96 I N 0.154 120.701 120.570 -0.040 0.000 2.226 96 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 96 I C 1.643 177.636 176.117 -0.207 0.000 1.100 96 I CA 1.350 62.600 61.300 -0.083 0.000 1.374 96 I CB -1.084 36.877 38.000 -0.064 0.000 1.057 96 I HN 0.303 nan 8.210 nan 0.000 0.413 97 D N -0.129 120.140 120.400 -0.217 0.000 2.264 97 D HA -0.148 4.491 4.640 -0.000 0.000 0.208 97 D C 1.706 177.569 176.300 -0.728 0.000 0.966 97 D CA 1.138 54.882 54.000 -0.427 0.000 0.864 97 D CB -0.240 40.342 40.800 -0.364 0.000 0.933 97 D HN 0.516 nan 8.370 nan 0.000 0.499 98 H N -0.164 118.747 119.070 -0.265 0.000 2.586 98 H HA 0.047 4.603 4.556 -0.000 0.000 0.273 98 H C 0.066 175.330 175.328 -0.107 0.000 0.997 98 H CA 0.207 56.133 56.048 -0.204 0.000 1.177 98 H CB 0.321 30.023 29.762 -0.098 0.000 1.471 98 H HN 0.242 nan 8.280 nan 0.000 0.538 99 H N -1.026 118.051 119.070 0.013 0.000 2.886 99 H HA -0.109 4.447 4.556 -0.000 0.000 0.294 99 H C 1.465 176.778 175.328 -0.024 0.000 1.246 99 H CA 0.702 56.743 56.048 -0.011 0.000 1.142 99 H CB -1.903 27.854 29.762 -0.009 0.000 1.358 99 H HN 0.529 nan 8.280 nan 0.000 0.406 100 G N 0.406 109.234 108.800 0.045 0.000 3.210 100 G HA2 0.256 4.215 3.960 -0.000 0.000 0.220 100 G HA3 0.256 4.215 3.960 -0.000 0.000 0.220 100 G C 0.529 175.384 174.900 -0.076 0.000 1.200 100 G CA 0.604 45.676 45.100 -0.046 0.000 0.834 100 G HN 0.552 nan 8.290 nan 0.000 0.524 101 S N -1.764 113.929 115.700 -0.012 0.000 2.549 101 S HA 0.614 5.084 4.470 -0.000 0.000 0.280 101 S C -0.055 174.546 174.600 0.001 0.000 1.109 101 S CA -0.766 57.422 58.200 -0.019 0.000 0.905 101 S CB 2.444 65.644 63.200 0.000 0.000 1.081 101 S HN 0.194 nan 8.310 nan 0.000 0.477 102 Q N 0.567 120.362 119.800 -0.009 0.000 2.274 102 Q HA 0.132 4.472 4.340 -0.000 0.000 0.172 102 Q C 2.221 178.230 176.000 0.015 0.000 0.613 102 Q CA 0.592 56.392 55.803 -0.005 0.000 0.789 102 Q CB -0.586 28.137 28.738 -0.025 0.000 1.125 102 Q HN 0.964 nan 8.270 nan 0.000 0.501 103 C N 0.088 119.402 119.300 0.024 0.000 2.446 103 C HA 0.403 4.863 4.460 -0.000 0.000 0.279 103 C C 1.831 176.876 174.990 0.091 0.000 1.366 103 C CA 0.672 59.718 59.018 0.047 0.000 1.763 103 C CB -0.888 26.877 27.740 0.041 0.000 1.929 103 C HN 0.865 nan 8.230 nan 0.000 0.509 104 G N -0.258 108.599 108.800 0.095 0.000 2.345 104 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.218 104 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.218 104 G C 0.631 175.616 174.900 0.141 0.000 1.058 104 G CA 0.507 45.668 45.100 0.102 0.000 0.632 104 G HN 0.482 nan 8.290 nan 0.000 0.508 105 F N 2.256 122.224 119.950 0.031 0.000 2.087 105 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 105 F C 3.000 178.840 175.800 0.066 0.000 1.100 105 F CA 2.982 61.006 58.000 0.039 0.000 1.226 105 F CB -0.470 38.547 39.000 0.029 0.000 0.983 105 F HN 0.727 nan 8.300 nan 0.000 0.479 106 C N -1.433 117.998 119.300 0.218 0.000 2.546 106 C HA 0.104 4.564 4.460 -0.000 0.000 0.275 106 C C 2.308 177.444 174.990 0.244 0.000 1.393 106 C CA 0.614 59.758 59.018 0.211 0.000 1.703 106 C CB -2.017 25.935 27.740 0.354 0.000 1.710 106 C HN 0.430 nan 8.230 nan 0.000 0.581 107 T N 2.515 117.148 114.554 0.132 0.000 2.809 107 T HA 0.025 4.375 4.350 -0.000 0.000 0.260 107 T C -0.319 174.439 174.700 0.096 0.000 1.039 107 T CA 1.893 64.080 62.100 0.145 0.000 1.141 107 T CB -0.988 67.926 68.868 0.076 0.000 0.869 107 T HN 0.376 nan 8.240 nan 0.000 0.437 108 P HA -0.090 nan 4.420 nan 0.000 0.216 108 P C 1.646 178.935 177.300 -0.018 0.000 1.150 108 P CA 1.182 64.266 63.100 -0.026 0.000 0.843 108 P CB -0.456 31.195 31.700 -0.082 0.000 0.787 109 G N -1.391 107.389 108.800 -0.033 0.000 2.433 109 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 109 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 109 G C 1.325 176.175 174.900 -0.084 0.000 1.186 109 G CA 0.428 45.476 45.100 -0.087 0.000 0.779 109 G HN 0.177 nan 8.290 nan 0.000 0.543 110 F N 0.605 120.548 119.950 -0.012 0.000 2.134 110 F HA -0.033 4.494 4.527 -0.000 0.000 0.299 110 F C 2.665 178.447 175.800 -0.029 0.000 1.097 110 F CA 0.501 58.501 58.000 -0.000 0.000 1.264 110 F CB -0.067 38.941 39.000 0.013 0.000 1.001 110 F HN 0.003 nan 8.300 nan 0.000 0.479 111 I N -0.197 120.463 120.570 0.150 0.000 2.091 111 I HA -0.274 3.896 4.170 -0.000 0.000 0.239 111 I C 2.501 178.602 176.117 -0.027 0.000 1.061 111 I CA 1.322 62.640 61.300 0.029 0.000 1.317 111 I CB -1.474 36.526 38.000 -0.000 0.000 1.031 111 I HN -0.045 nan 8.210 nan 0.000 0.401 112 V N 0.664 120.562 119.914 -0.028 0.000 2.282 112 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 112 V C 2.623 178.697 176.094 -0.033 0.000 1.057 112 V CA 2.223 64.497 62.300 -0.044 0.000 1.032 112 V CB -0.936 30.860 31.823 -0.045 0.000 0.645 112 V HN 0.377 nan 8.190 nan 0.000 0.447 113 S N -0.704 114.980 115.700 -0.027 0.000 2.368 113 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 113 S C 1.938 176.566 174.600 0.047 0.000 1.030 113 S CA 1.859 60.055 58.200 -0.006 0.000 0.999 113 S CB -0.348 62.826 63.200 -0.043 0.000 0.844 113 S HN 0.473 nan 8.310 nan 0.000 0.459 114 M N 1.161 120.798 119.600 0.062 0.000 2.067 114 M HA -0.147 4.333 4.480 -0.000 0.000 0.260 114 M C 2.518 178.838 176.300 0.034 0.000 1.069 114 M CA 1.561 56.902 55.300 0.069 0.000 1.117 114 M CB -0.700 31.922 32.600 0.036 0.000 1.334 114 M HN 0.409 nan 8.290 nan 0.000 0.407 115 A N 0.675 123.445 122.820 -0.083 0.000 1.837 115 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 115 A C 2.377 179.987 177.584 0.044 0.000 1.210 115 A CA 2.494 54.446 52.037 -0.141 0.000 0.632 115 A CB -1.467 17.370 19.000 -0.271 0.000 0.843 115 A HN 0.521 nan 8.150 nan 0.000 0.448 116 A N -0.538 122.292 122.820 0.018 0.000 1.971 116 A HA -0.048 4.271 4.320 -0.000 0.000 0.222 116 A C 2.488 180.118 177.584 0.076 0.000 1.182 116 A CA 2.954 55.014 52.037 0.039 0.000 0.649 116 A CB -1.170 17.838 19.000 0.013 0.000 0.818 116 A HN 1.364 nan 8.150 nan 0.000 0.458 117 A N -1.799 121.086 122.820 0.107 0.000 1.930 117 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 117 A C 2.056 179.739 177.584 0.165 0.000 1.175 117 A CA 1.599 53.713 52.037 0.129 0.000 0.627 117 A CB -0.934 18.180 19.000 0.190 0.000 0.815 117 A HN 0.777 nan 8.150 nan 0.000 0.443 118 H N -0.354 118.774 119.070 0.098 0.000 2.254 118 H HA -0.235 4.321 4.556 -0.000 0.000 0.294 118 H C 1.936 177.298 175.328 0.056 0.000 1.071 118 H CA 2.278 58.391 56.048 0.107 0.000 1.228 118 H CB -0.327 29.543 29.762 0.179 0.000 1.358 118 H HN 0.486 nan 8.280 nan 0.000 0.495 119 D N -0.205 120.288 120.400 0.156 0.000 2.315 119 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 119 D C 1.279 177.559 176.300 -0.034 0.000 1.010 119 D CA 1.399 55.416 54.000 0.029 0.000 0.911 119 D CB -0.038 40.783 40.800 0.035 0.000 0.897 119 D HN 0.303 nan 8.370 nan 0.000 0.455 120 R N -0.469 120.017 120.500 -0.024 0.000 2.629 120 R HA 0.063 4.402 4.340 -0.000 0.000 0.386 120 R C -0.339 175.929 176.300 -0.053 0.000 1.071 120 R CA -0.080 55.997 56.100 -0.038 0.000 1.104 120 R CB 0.567 30.854 30.300 -0.021 0.000 1.370 120 R HN 0.014 nan 8.270 nan 0.000 0.574 121 D N 2.049 122.399 120.400 -0.084 0.000 2.692 121 D HA -0.195 4.445 4.640 -0.000 0.000 0.233 121 D C -0.629 175.640 176.300 -0.052 0.000 1.172 121 D CA 0.937 54.885 54.000 -0.087 0.000 0.636 121 D CB -0.054 40.686 40.800 -0.100 0.000 1.028 121 D HN 0.128 nan 8.370 nan 0.000 0.419 122 R N 0.308 120.792 120.500 -0.027 0.000 2.404 122 R HA 0.304 4.644 4.340 -0.000 0.000 0.291 122 R C 1.347 177.574 176.300 -0.121 0.000 1.025 122 R CA -0.239 55.823 56.100 -0.063 0.000 0.991 122 R CB 0.987 31.263 30.300 -0.040 0.000 1.053 122 R HN 0.174 nan 8.270 nan 0.000 0.479 123 K N 0.717 120.949 120.400 -0.279 0.000 2.483 123 K HA 0.055 4.375 4.320 -0.000 0.000 0.206 123 K C -0.413 175.628 176.600 -0.933 0.000 1.086 123 K CA -0.055 55.836 56.287 -0.660 0.000 1.052 123 K CB 0.891 33.180 32.500 -0.352 0.000 0.904 123 K HN 0.503 nan 8.250 nan 0.000 0.557 124 D N 1.112 121.211 120.400 -0.503 0.000 2.558 124 D HA -0.006 4.634 4.640 -0.000 0.000 0.221 124 D C 0.530 176.694 176.300 -0.226 0.000 1.143 124 D CA -0.316 53.491 54.000 -0.322 0.000 1.010 124 D CB -0.273 40.432 40.800 -0.159 0.000 1.068 124 D HN 0.141 nan 8.370 nan 0.000 0.511 125 Y N 0.943 121.251 120.300 0.014 0.000 2.030 125 Y HA -0.280 4.270 4.550 -0.000 0.000 0.274 125 Y C 2.032 177.942 175.900 0.016 0.000 1.153 125 Y CA 1.109 59.225 58.100 0.027 0.000 1.115 125 Y CB -0.115 38.364 38.460 0.032 0.000 0.969 125 Y HN 0.191 nan 8.280 nan 0.000 0.488 126 D N 0.237 120.720 120.400 0.139 0.000 2.154 126 D HA -0.211 4.429 4.640 -0.000 0.000 0.190 126 D C 1.612 177.931 176.300 0.033 0.000 1.003 126 D CA 1.891 55.923 54.000 0.053 0.000 0.849 126 D CB -0.522 40.288 40.800 0.015 0.000 0.942 126 D HN 0.458 nan 8.370 nan 0.000 0.446 127 D N -0.267 120.143 120.400 0.017 0.000 2.149 127 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 127 D C 2.131 178.449 176.300 0.030 0.000 0.972 127 D CA 0.229 54.238 54.000 0.014 0.000 0.835 127 D CB 0.073 40.871 40.800 -0.002 0.000 0.966 127 D HN 0.106 nan 8.370 nan 0.000 0.476 128 L N 0.385 121.638 121.223 0.050 0.000 2.201 128 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 128 L C 2.090 179.004 176.870 0.073 0.000 1.105 128 L CA 1.097 55.978 54.840 0.068 0.000 0.775 128 L CB -0.583 41.545 42.059 0.115 0.000 0.913 128 L HN 0.045 nan 8.230 nan 0.000 0.440 129 L N -1.795 119.486 121.223 0.096 0.000 2.808 129 L HA 0.252 4.592 4.340 -0.000 0.000 0.246 129 L C 2.180 179.063 176.870 0.022 0.000 1.153 129 L CA 0.103 54.988 54.840 0.075 0.000 0.956 129 L CB -0.299 41.895 42.059 0.225 0.000 1.270 129 L HN 0.065 nan 8.230 nan 0.000 0.528 130 A N 0.824 123.652 122.820 0.013 0.000 1.986 130 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 130 A C 2.138 179.717 177.584 -0.009 0.000 1.171 130 A CA 1.870 53.904 52.037 -0.006 0.000 0.640 130 A CB -0.821 18.185 19.000 0.011 0.000 0.811 130 A HN 0.446 nan 8.150 nan 0.000 0.451 131 G N -0.991 107.793 108.800 -0.026 0.000 3.061 131 G HA2 0.167 4.127 3.960 -0.000 0.000 0.208 131 G HA3 0.167 4.127 3.960 -0.000 0.000 0.208 131 G C -0.023 174.815 174.900 -0.105 0.000 1.175 131 G CA 0.016 45.089 45.100 -0.046 0.000 0.812 131 G HN 0.554 nan 8.290 nan 0.000 0.523 132 N N -0.027 118.586 118.700 -0.145 0.000 2.483 132 N HA 0.509 5.249 4.740 -0.000 0.000 0.267 132 N C -0.710 174.832 175.510 0.054 0.000 0.998 132 N CA -0.436 52.407 53.050 -0.346 0.000 0.918 132 N CB 2.069 39.788 38.487 -1.281 0.000 1.215 132 N HN -0.011 nan 8.380 nan 0.000 0.500 133 L N 0.634 121.950 121.223 0.155 0.000 2.343 133 L HA 0.682 5.022 4.340 -0.000 0.000 0.275 133 L C -0.130 176.976 176.870 0.395 0.000 1.056 133 L CA -0.987 54.075 54.840 0.371 0.000 0.804 133 L CB 1.293 43.498 42.059 0.245 0.000 1.203 133 L HN 0.480 nan 8.230 nan 0.000 0.440 134 C N 1.900 121.369 119.300 0.281 0.000 2.547 134 C HA 0.553 5.012 4.460 -0.000 0.000 0.313 134 C C 0.975 175.859 174.990 -0.177 0.000 1.191 134 C CA -0.575 58.467 59.018 0.039 0.000 1.474 134 C CB 1.846 29.544 27.740 -0.071 0.000 2.081 134 C HN 0.991 nan 8.230 nan 0.000 0.476 135 R N 2.384 122.839 120.500 -0.075 0.000 2.265 135 R HA 0.267 4.606 4.340 -0.000 0.000 0.194 135 R C 1.523 177.761 176.300 -0.104 0.000 0.931 135 R CA 1.330 57.387 56.100 -0.072 0.000 1.032 135 R CB -0.642 29.650 30.300 -0.013 0.000 0.980 135 R HN 0.885 nan 8.270 nan 0.000 0.497 136 C N -1.260 117.970 119.300 -0.116 0.000 2.522 136 C HA 0.103 4.563 4.460 -0.000 0.000 0.280 136 C C 2.297 177.210 174.990 -0.129 0.000 1.303 136 C CA 1.304 60.263 59.018 -0.097 0.000 1.709 136 C CB -0.072 27.629 27.740 -0.065 0.000 2.071 136 C HN 0.704 nan 8.230 nan 0.000 0.492 137 T N -3.785 110.647 114.554 -0.204 0.000 2.959 137 T HA 0.385 4.735 4.350 -0.000 0.000 0.254 137 T C 1.371 175.974 174.700 -0.163 0.000 1.003 137 T CA 1.437 63.437 62.100 -0.167 0.000 0.950 137 T CB 0.405 69.168 68.868 -0.174 0.000 1.090 137 T HN 0.855 nan 8.240 nan 0.000 0.503 138 G N 0.271 108.912 108.800 -0.264 0.000 2.194 138 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.236 138 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.236 138 G C 0.594 175.548 174.900 0.090 0.000 0.987 138 G CA 0.273 45.324 45.100 -0.080 0.000 0.635 138 G HN 0.632 nan 8.290 nan 0.000 0.520 139 Y N -2.118 118.164 120.300 -0.031 0.000 2.768 139 Y HA -0.358 4.192 4.550 -0.000 0.000 0.480 139 Y C 2.885 178.754 175.900 -0.052 0.000 1.271 139 Y CA 2.327 60.402 58.100 -0.042 0.000 2.593 139 Y CB -1.881 36.591 38.460 0.020 0.000 0.968 139 Y HN 1.261 nan 8.280 nan 0.000 0.531 140 A N 0.701 123.598 122.820 0.128 0.000 1.894 140 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 140 A C -0.080 177.513 177.584 0.015 0.000 1.237 140 A CA 2.807 54.880 52.037 0.060 0.000 0.660 140 A CB -1.887 17.142 19.000 0.048 0.000 0.835 140 A HN 0.537 nan 8.150 nan 0.000 0.461 141 P HA -0.071 nan 4.420 nan 0.000 0.219 141 P C 1.553 178.826 177.300 -0.045 0.000 1.150 141 P CA 1.051 64.158 63.100 0.011 0.000 0.814 141 P CB -0.194 31.526 31.700 0.034 0.000 0.787 142 I N -0.568 119.957 120.570 -0.075 0.000 2.394 142 I HA -0.184 3.986 4.170 -0.000 0.000 0.251 142 I C 2.657 178.690 176.117 -0.140 0.000 1.136 142 I CA 0.930 62.145 61.300 -0.141 0.000 1.425 142 I CB -0.512 37.351 38.000 -0.228 0.000 1.079 142 I HN -0.069 nan 8.210 nan 0.000 0.425 143 L N 0.982 122.150 121.223 -0.091 0.000 1.988 143 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 143 L C 2.897 179.650 176.870 -0.194 0.000 1.071 143 L CA 1.485 56.248 54.840 -0.128 0.000 0.744 143 L CB -0.306 41.735 42.059 -0.030 0.000 0.893 143 L HN 0.147 nan 8.230 nan 0.000 0.433 144 R N 0.007 120.401 120.500 -0.176 0.000 2.159 144 R HA -0.283 4.057 4.340 -0.000 0.000 0.249 144 R C 2.265 178.322 176.300 -0.405 0.000 1.136 144 R CA 1.884 57.797 56.100 -0.312 0.000 0.951 144 R CB -0.939 29.125 30.300 -0.394 0.000 0.876 144 R HN 0.551 nan 8.270 nan 0.000 0.440 145 A N 1.072 123.714 122.820 -0.297 0.000 1.908 145 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 145 A C 2.414 179.878 177.584 -0.200 0.000 1.181 145 A CA 1.838 53.759 52.037 -0.195 0.000 0.627 145 A CB -0.766 18.194 19.000 -0.066 0.000 0.818 145 A HN 0.463 nan 8.150 nan 0.000 0.445 146 A N -0.685 121.953 122.820 -0.304 0.000 1.930 146 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 146 A C 1.951 179.359 177.584 -0.293 0.000 1.175 146 A CA 1.661 53.440 52.037 -0.431 0.000 0.627 146 A CB -0.428 17.941 19.000 -1.051 0.000 0.815 146 A HN 0.640 nan 8.150 nan 0.000 0.443 147 E N -0.387 119.665 120.200 -0.248 0.000 2.047 147 E HA -0.062 4.287 4.350 -0.000 0.000 0.191 147 E C 2.292 178.879 176.600 -0.022 0.000 0.987 147 E CA 0.874 57.240 56.400 -0.056 0.000 0.799 147 E CB -0.253 29.415 29.700 -0.054 0.000 0.752 147 E HN 0.582 nan 8.360 nan 0.000 0.449 148 A N 0.845 123.611 122.820 -0.089 0.000 2.024 148 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 148 A C 2.148 179.752 177.584 0.034 0.000 1.164 148 A CA 1.711 53.733 52.037 -0.024 0.000 0.643 148 A CB -0.357 18.627 19.000 -0.027 0.000 0.806 148 A HN 0.294 nan 8.150 nan 0.000 0.451 149 A N -1.183 121.657 122.820 0.034 0.000 2.267 149 A HA 0.560 4.880 4.320 -0.000 0.000 0.213 149 A C 2.147 179.839 177.584 0.180 0.000 1.192 149 A CA 1.062 53.142 52.037 0.071 0.000 0.851 149 A CB -0.490 18.519 19.000 0.016 0.000 0.881 149 A HN 0.819 nan 8.150 nan 0.000 0.494 150 A N 0.211 123.140 122.820 0.182 0.000 1.902 150 A HA 0.148 4.468 4.320 -0.000 0.000 0.217 150 A C 1.953 179.632 177.584 0.159 0.000 1.181 150 A CA 1.375 53.549 52.037 0.228 0.000 0.623 150 A CB -1.158 17.959 19.000 0.195 0.000 0.818 150 A HN 0.852 nan 8.150 nan 0.000 0.443 151 G N 0.370 109.237 108.800 0.112 0.000 3.266 151 G HA2 0.365 4.325 3.960 -0.000 0.000 0.238 151 G HA3 0.365 4.325 3.960 -0.000 0.000 0.238 151 G C -0.145 174.806 174.900 0.086 0.000 1.076 151 G CA -0.051 45.094 45.100 0.076 0.000 1.804 151 G HN 0.440 nan 8.290 nan 0.000 0.600 152 E N 0.404 120.684 120.200 0.135 0.000 2.352 152 E HA 0.211 4.561 4.350 -0.000 0.000 0.280 152 E C -2.867 173.810 176.600 0.127 0.000 0.930 152 E CA -1.737 54.737 56.400 0.125 0.000 0.765 152 E CB 2.654 32.424 29.700 0.116 0.000 1.219 152 E HN -0.028 nan 8.360 nan 0.000 0.434 153 P HA 0.112 nan 4.420 nan 0.000 0.263 153 P C -2.400 174.919 177.300 0.031 0.000 1.195 153 P CA -0.958 62.144 63.100 0.003 0.000 0.762 153 P CB -0.577 31.118 31.700 -0.008 0.000 0.799 154 P HA -0.092 nan 4.420 nan 0.000 0.269 154 P C -0.055 177.130 177.300 -0.192 0.000 1.185 154 P CA 0.527 63.589 63.100 -0.064 0.000 0.769 154 P CB 0.201 31.812 31.700 -0.148 0.000 0.809 155 A N 2.196 124.789 122.820 -0.379 0.000 2.451 155 A HA 0.138 4.458 4.320 -0.000 0.000 0.266 155 A C 1.176 178.333 177.584 -0.712 0.000 1.119 155 A CA -0.073 51.404 52.037 -0.933 0.000 0.786 155 A CB -0.404 17.645 19.000 -1.585 0.000 1.061 155 A HN 0.672 nan 8.150 nan 0.000 0.503 156 D N 1.847 121.971 120.400 -0.460 0.000 2.097 156 D HA -0.283 4.357 4.640 -0.000 0.000 0.195 156 D C 1.345 177.565 176.300 -0.134 0.000 0.989 156 D CA 1.691 55.592 54.000 -0.165 0.000 0.827 156 D CB -0.507 40.308 40.800 0.026 0.000 0.966 156 D HN 0.835 nan 8.370 nan 0.000 0.456 157 W N 0.999 122.317 121.300 0.030 0.000 2.392 157 W HA 0.049 4.709 4.660 -0.000 0.000 0.279 157 W C 1.557 178.102 176.519 0.044 0.000 1.225 157 W CA 0.149 57.514 57.345 0.034 0.000 1.233 157 W CB -0.631 28.848 29.460 0.031 0.000 1.122 157 W HN -0.030 nan 8.180 nan 0.000 0.561 158 L N 0.749 121.706 121.223 -0.443 0.000 2.109 158 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 158 L C 2.845 179.672 176.870 -0.072 0.000 1.086 158 L CA 1.492 56.226 54.840 -0.176 0.000 0.760 158 L CB -0.665 41.251 42.059 -0.238 0.000 0.910 158 L HN 0.125 nan 8.230 nan 0.000 0.437 159 Q N -0.288 119.451 119.800 -0.102 0.000 2.172 159 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 159 Q C 2.326 178.330 176.000 0.007 0.000 0.964 159 Q CA 1.152 56.929 55.803 -0.042 0.000 0.855 159 Q CB -0.248 28.456 28.738 -0.057 0.000 0.918 159 Q HN 0.498 nan 8.270 nan 0.000 0.444 160 A N 1.610 124.449 122.820 0.030 0.000 2.194 160 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 160 A C 1.179 178.809 177.584 0.077 0.000 1.162 160 A CA 1.536 53.611 52.037 0.062 0.000 0.674 160 A CB -0.341 18.712 19.000 0.088 0.000 0.789 160 A HN 0.231 nan 8.150 nan 0.000 0.470 161 D N 0.123 120.564 120.400 0.069 0.000 2.264 161 D HA 0.024 4.664 4.640 -0.000 0.000 0.208 161 D C 2.149 178.515 176.300 0.109 0.000 0.966 161 D CA 1.049 55.097 54.000 0.079 0.000 0.864 161 D CB -0.379 40.447 40.800 0.044 0.000 0.933 161 D HN 0.457 nan 8.370 nan 0.000 0.499 162 A N 1.553 124.419 122.820 0.077 0.000 1.915 162 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 162 A C 2.157 179.800 177.584 0.098 0.000 1.198 162 A CA 2.104 54.185 52.037 0.074 0.000 0.647 162 A CB -0.875 18.150 19.000 0.041 0.000 0.825 162 A HN 0.250 nan 8.150 nan 0.000 0.456 163 A N -1.985 120.893 122.820 0.097 0.000 2.208 163 A HA 0.274 4.594 4.320 -0.000 0.000 0.202 163 A C 0.449 178.116 177.584 0.137 0.000 1.327 163 A CA 0.195 52.287 52.037 0.091 0.000 0.930 163 A CB -0.970 18.077 19.000 0.078 0.000 0.757 163 A HN 0.504 nan 8.150 nan 0.000 0.507 164 F N -0.923 119.038 119.950 0.018 0.000 2.397 164 F HA 0.434 4.961 4.527 -0.000 0.000 0.331 164 F C 1.388 177.199 175.800 0.019 0.000 1.090 164 F CA 0.473 58.486 58.000 0.021 0.000 1.065 164 F CB 1.193 40.211 39.000 0.031 0.000 1.184 164 F HN 0.116 nan 8.300 nan 0.000 0.499 165 T N 4.022 117.781 114.554 -1.325 0.000 4.331 165 T HA -0.189 4.161 4.350 -0.000 0.000 0.323 165 T C -0.745 173.730 174.700 -0.375 0.000 0.836 165 T CA 1.496 63.044 62.100 -0.919 0.000 1.985 165 T CB -1.643 66.853 68.868 -0.619 0.000 1.919 165 T HN 0.551 nan 8.240 nan 0.000 0.905 180 A N 1.511 124.366 122.820 0.057 0.000 2.434 180 A HA 0.231 4.551 4.320 -0.000 0.000 0.686 180 A C -1.173 176.418 177.584 0.011 0.000 0.138 180 A CA -0.873 51.184 52.037 0.034 0.000 0.027 180 A CB -1.208 17.848 19.000 0.093 0.000 3.972 180 A HN 0.334 nan 8.150 nan 0.000 0.548 181 F N 3.510 123.251 119.950 -0.348 0.000 2.410 181 F HA 0.696 5.223 4.527 -0.000 0.000 0.348 181 F C -0.027 175.543 175.800 -0.383 0.000 1.106 181 F CA -1.088 56.584 58.000 -0.547 0.000 1.163 181 F CB 1.205 39.417 39.000 -1.314 0.000 1.129 181 F HN 0.459 nan 8.300 nan 0.000 0.516 182 L N 8.838 129.515 121.223 -0.910 0.000 2.581 182 L HA 0.367 4.707 4.340 -0.000 0.000 0.241 182 L C -2.124 174.207 176.870 -0.898 0.000 1.265 182 L CA -1.656 52.754 54.840 -0.717 0.000 0.954 182 L CB 0.467 42.310 42.059 -0.360 0.000 1.269 182 L HN 0.434 nan 8.230 nan 0.000 0.475 183 P HA 0.049 nan 4.420 nan 0.000 0.266 183 P C -0.130 176.986 177.300 -0.307 0.000 1.195 183 P CA 0.065 62.729 63.100 -0.727 0.000 0.768 183 P CB 1.327 32.696 31.700 -0.551 0.000 0.838 184 E N 0.502 120.610 120.200 -0.152 0.000 2.340 184 E HA 0.043 4.393 4.350 -0.000 0.000 0.198 184 E C 0.536 177.122 176.600 -0.025 0.000 0.961 184 E CA 0.806 57.168 56.400 -0.064 0.000 0.905 184 E CB 0.319 29.994 29.700 -0.041 0.000 0.884 184 E HN 0.598 nan 8.360 nan 0.000 0.491 185 T N -1.907 112.642 114.554 -0.008 0.000 2.876 185 T HA 0.327 4.677 4.350 -0.000 0.000 0.289 185 T C 0.922 175.653 174.700 0.050 0.000 1.014 185 T CA -0.681 61.436 62.100 0.027 0.000 0.986 185 T CB 1.986 70.882 68.868 0.048 0.000 1.021 185 T HN -0.273 nan 8.240 nan 0.000 0.458 186 S N 1.556 117.299 115.700 0.070 0.000 2.402 186 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 186 S C 1.428 176.133 174.600 0.175 0.000 1.030 186 S CA 1.551 59.827 58.200 0.126 0.000 1.003 186 S CB -0.486 62.816 63.200 0.171 0.000 0.813 186 S HN 0.809 nan 8.310 nan 0.000 0.477 187 D N 1.884 122.371 120.400 0.146 0.000 2.078 187 D HA -0.008 4.632 4.640 -0.000 0.000 0.193 187 D C 2.253 178.668 176.300 0.192 0.000 0.990 187 D CA 1.429 55.526 54.000 0.161 0.000 0.827 187 D CB -0.673 40.197 40.800 0.117 0.000 0.975 187 D HN 0.377 nan 8.370 nan 0.000 0.451 188 A N 0.435 123.361 122.820 0.177 0.000 1.978 188 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 188 A C 2.110 179.899 177.584 0.341 0.000 1.170 188 A CA 1.225 53.408 52.037 0.245 0.000 0.636 188 A CB -0.709 18.430 19.000 0.232 0.000 0.810 188 A HN 0.265 nan 8.150 nan 0.000 0.448 189 L N -0.248 121.123 121.223 0.246 0.000 1.961 189 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 189 L C 2.710 179.778 176.870 0.329 0.000 1.072 189 L CA 2.453 57.432 54.840 0.233 0.000 0.749 189 L CB -1.086 40.931 42.059 -0.070 0.000 0.889 189 L HN 0.321 nan 8.230 nan 0.000 0.432 190 A N -0.535 122.490 122.820 0.342 0.000 1.903 190 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 190 A C 1.972 179.779 177.584 0.372 0.000 1.191 190 A CA 2.180 54.525 52.037 0.512 0.000 0.638 190 A CB -1.187 18.117 19.000 0.507 0.000 0.823 190 A HN 0.631 nan 8.150 nan 0.000 0.451 191 D N -1.455 119.124 120.400 0.298 0.000 2.156 191 D HA -0.227 4.413 4.640 -0.000 0.000 0.190 191 D C 1.554 178.007 176.300 0.255 0.000 0.998 191 D CA 1.722 55.860 54.000 0.230 0.000 0.842 191 D CB -0.693 40.230 40.800 0.206 0.000 0.974 191 D HN 0.761 nan 8.370 nan 0.000 0.447 192 W N 0.173 121.549 121.300 0.126 0.000 2.363 192 W HA -0.278 4.381 4.660 -0.000 0.000 0.296 192 W C 2.274 178.970 176.519 0.296 0.000 1.212 192 W CA 1.192 58.598 57.345 0.102 0.000 1.260 192 W CB -0.437 28.886 29.460 -0.228 0.000 1.131 192 W HN 0.013 nan 8.180 nan 0.000 0.530 193 Y N 0.739 121.229 120.300 0.316 0.000 2.114 193 Y HA -0.243 4.307 4.550 -0.000 0.000 0.284 193 Y C 2.341 178.213 175.900 -0.046 0.000 1.143 193 Y CA 1.905 60.072 58.100 0.112 0.000 1.135 193 Y CB -1.403 37.207 38.460 0.250 0.000 0.980 193 Y HN 0.021 nan 8.280 nan 0.000 0.499 194 L N 0.804 122.052 121.223 0.041 0.000 2.103 194 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 194 L C 2.186 178.922 176.870 -0.224 0.000 1.080 194 L CA 2.417 57.189 54.840 -0.112 0.000 0.764 194 L CB -1.285 40.767 42.059 -0.011 0.000 0.890 194 L HN 0.283 nan 8.230 nan 0.000 0.435 195 A N -2.531 120.114 122.820 -0.291 0.000 2.132 195 A HA 0.013 4.333 4.320 -0.000 0.000 0.213 195 A C 0.693 177.772 177.584 -0.841 0.000 1.154 195 A CA 0.451 52.162 52.037 -0.543 0.000 0.753 195 A CB -0.418 18.215 19.000 -0.612 0.000 0.826 195 A HN 0.673 nan 8.150 nan 0.000 0.469 196 H N -0.465 118.286 119.070 -0.531 0.000 2.348 196 H HA 0.175 4.730 4.556 -0.000 0.000 0.232 196 H C -2.130 173.017 175.328 -0.303 0.000 1.419 196 H CA -1.519 54.225 56.048 -0.506 0.000 1.416 196 H CB 0.605 29.833 29.762 -0.889 0.000 1.510 196 H HN 0.314 nan 8.280 nan 0.000 0.507 197 P HA -0.169 nan 4.420 nan 0.000 0.219 197 P C 1.225 178.525 177.300 -0.001 0.000 1.146 197 P CA 1.151 64.077 63.100 -0.289 0.000 0.808 197 P CB 0.676 32.239 31.700 -0.228 0.000 0.779 198 E N -0.346 119.873 120.200 0.031 0.000 2.442 198 E HA 0.222 4.572 4.350 -0.000 0.000 0.195 198 E C 0.836 177.529 176.600 0.155 0.000 1.030 198 E CA -0.181 56.272 56.400 0.087 0.000 0.869 198 E CB -0.610 29.113 29.700 0.039 0.000 0.857 198 E HN 0.136 nan 8.360 nan 0.000 0.505 199 A N -0.023 122.911 122.820 0.190 0.000 2.609 199 A HA 0.048 4.368 4.320 -0.000 0.000 0.235 199 A C 0.263 177.978 177.584 0.218 0.000 1.092 199 A CA 0.614 52.782 52.037 0.218 0.000 0.780 199 A CB 0.108 19.269 19.000 0.269 0.000 1.031 199 A HN 0.146 nan 8.150 nan 0.000 0.515 200 T N 2.363 117.020 114.554 0.170 0.000 2.756 200 T HA 0.485 4.835 4.350 -0.000 0.000 0.290 200 T C -0.169 174.542 174.700 0.018 0.000 0.985 200 T CA -0.125 62.052 62.100 0.129 0.000 0.955 200 T CB 0.197 69.153 68.868 0.146 0.000 0.930 200 T HN 0.417 nan 8.240 nan 0.000 0.451 201 L N 4.778 125.990 121.223 -0.018 0.000 2.265 201 L HA 0.527 4.867 4.340 -0.000 0.000 0.288 201 L C -0.217 176.576 176.870 -0.129 0.000 1.058 201 L CA -0.583 54.180 54.840 -0.129 0.000 0.809 201 L CB 0.655 42.602 42.059 -0.188 0.000 1.179 201 L HN 0.519 nan 8.230 nan 0.000 0.429 202 I N 2.550 123.001 120.570 -0.200 0.000 2.389 202 I HA 0.384 4.554 4.170 -0.000 0.000 0.288 202 I C 0.584 176.693 176.117 -0.013 0.000 0.999 202 I CA 0.003 61.227 61.300 -0.126 0.000 1.129 202 I CB 1.910 39.814 38.000 -0.159 0.000 1.288 202 I HN 0.784 nan 8.210 nan 0.000 0.444 203 A N 4.895 127.707 122.820 -0.014 0.000 2.686 203 A HA 0.411 4.731 4.320 -0.000 0.000 0.221 203 A C 1.917 179.506 177.584 0.008 0.000 2.249 203 A CA 0.846 52.882 52.037 -0.002 0.000 1.005 203 A CB -1.253 17.737 19.000 -0.017 0.000 1.391 203 A HN 0.703 nan 8.150 nan 0.000 0.536 204 G N -1.528 107.264 108.800 -0.014 0.000 2.402 204 G HA2 0.288 4.248 3.960 -0.000 0.000 0.216 204 G HA3 0.288 4.248 3.960 -0.000 0.000 0.216 204 G C 1.339 176.224 174.900 -0.026 0.000 1.162 204 G CA 1.200 46.286 45.100 -0.023 0.000 0.777 204 G HN 2.008 nan 8.290 nan 0.000 0.539 205 G N -0.829 107.945 108.800 -0.042 0.000 2.148 205 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 205 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 205 G C 1.180 176.014 174.900 -0.109 0.000 0.981 205 G CA 1.523 46.573 45.100 -0.083 0.000 0.670 205 G HN 1.303 nan 8.290 nan 0.000 0.528 206 T N -3.488 111.023 114.554 -0.073 0.000 3.113 206 T HA 0.225 4.575 4.350 -0.000 0.000 0.256 206 T C 1.330 175.984 174.700 -0.076 0.000 1.131 206 T CA 1.393 63.459 62.100 -0.055 0.000 1.074 206 T CB 0.343 69.209 68.868 -0.003 0.000 0.944 206 T HN 0.233 nan 8.240 nan 0.000 0.516 207 D N 0.653 120.975 120.400 -0.130 0.000 2.463 207 D HA 0.155 4.795 4.640 -0.000 0.000 0.237 207 D C 2.167 178.176 176.300 -0.486 0.000 1.013 207 D CA 0.380 54.292 54.000 -0.146 0.000 0.910 207 D CB 0.471 41.252 40.800 -0.032 0.000 1.080 207 D HN 0.226 nan 8.370 nan 0.000 0.498 208 V N 2.091 121.591 119.914 -0.690 0.000 2.407 208 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 208 V C 2.491 178.123 176.094 -0.769 0.000 1.055 208 V CA 1.958 63.510 62.300 -1.248 0.000 1.049 208 V CB -0.579 30.761 31.823 -0.805 0.000 0.662 208 V HN 0.179 nan 8.190 nan 0.000 0.455 209 S N 0.750 116.240 115.700 -0.350 0.000 2.383 209 S HA -0.092 4.378 4.470 -0.000 0.000 0.227 209 S C 1.904 176.467 174.600 -0.063 0.000 1.026 209 S CA 1.191 59.305 58.200 -0.144 0.000 0.981 209 S CB -0.580 62.577 63.200 -0.072 0.000 0.818 209 S HN 0.529 nan 8.310 nan 0.000 0.472 210 L N -0.435 120.747 121.223 -0.067 0.000 2.189 210 L HA -0.131 4.209 4.340 -0.000 0.000 0.214 210 L C 2.414 179.440 176.870 0.259 0.000 1.097 210 L CA 1.267 56.158 54.840 0.085 0.000 0.764 210 L CB -1.036 41.094 42.059 0.118 0.000 0.900 210 L HN 0.431 nan 8.230 nan 0.000 0.436 211 W N -0.003 121.318 121.300 0.036 0.000 2.402 211 W HA -0.069 4.590 4.660 -0.000 0.000 0.286 211 W C 2.581 179.120 176.519 0.032 0.000 1.221 211 W CA 1.004 58.369 57.345 0.033 0.000 1.257 211 W CB -1.300 28.181 29.460 0.035 0.000 1.120 211 W HN 0.129 nan 8.180 nan 0.000 0.551 212 V N 0.315 120.368 119.914 0.232 0.000 2.446 212 V HA -0.127 3.993 4.120 -0.000 0.000 0.244 212 V C 2.138 178.296 176.094 0.106 0.000 1.039 212 V CA 2.705 65.094 62.300 0.148 0.000 1.045 212 V CB -0.784 31.104 31.823 0.107 0.000 0.681 212 V HN 0.161 nan 8.190 nan 0.000 0.459 213 T N -2.500 112.107 114.554 0.088 0.000 2.942 213 T HA 0.031 4.381 4.350 -0.000 0.000 0.265 213 T C 1.871 176.614 174.700 0.073 0.000 1.062 213 T CA 1.137 63.277 62.100 0.067 0.000 1.139 213 T CB -0.178 68.719 68.868 0.049 0.000 0.883 213 T HN 0.496 nan 8.240 nan 0.000 0.468 214 K N 0.910 121.366 120.400 0.094 0.000 2.306 214 K HA 0.450 4.770 4.320 -0.000 0.000 0.200 214 K C 2.322 178.974 176.600 0.086 0.000 1.083 214 K CA 0.820 57.158 56.287 0.085 0.000 0.959 214 K CB -0.004 32.547 32.500 0.084 0.000 0.994 214 K HN 0.376 nan 8.250 nan 0.000 0.492 215 A N 1.400 124.289 122.820 0.114 0.000 2.275 215 A HA 0.193 4.513 4.320 -0.000 0.000 0.212 215 A C 0.914 178.545 177.584 0.078 0.000 1.201 215 A CA -0.067 52.022 52.037 0.085 0.000 0.843 215 A CB -0.407 18.639 19.000 0.077 0.000 0.873 215 A HN 0.337 nan 8.150 nan 0.000 0.492 216 L N -1.053 120.224 121.223 0.090 0.000 3.737 216 L HA -0.257 4.083 4.340 -0.000 0.000 0.418 216 L C 0.943 177.859 176.870 0.077 0.000 1.216 216 L CA 0.307 55.191 54.840 0.075 0.000 0.915 216 L CB -1.513 40.577 42.059 0.053 0.000 1.834 216 L HN 0.577 nan 8.230 nan 0.000 0.943 217 R N 0.444 121.007 120.500 0.106 0.000 2.571 217 R HA 0.377 4.717 4.340 -0.000 0.000 0.259 217 R C 0.044 176.408 176.300 0.107 0.000 1.226 217 R CA -0.333 55.826 56.100 0.099 0.000 1.157 217 R CB 0.740 31.109 30.300 0.116 0.000 1.220 217 R HN 0.147 nan 8.270 nan 0.000 0.605 218 D N 0.806 121.266 120.400 0.099 0.000 2.890 218 D HA 0.230 4.870 4.640 -0.000 0.000 0.233 218 D C -1.608 174.751 176.300 0.099 0.000 1.306 218 D CA -0.422 53.633 54.000 0.092 0.000 0.929 218 D CB 1.005 41.845 40.800 0.067 0.000 1.512 218 D HN 0.312 nan 8.370 nan 0.000 0.568 219 L N 4.344 125.632 121.223 0.109 0.000 2.325 219 L HA 0.606 4.946 4.340 -0.000 0.000 0.281 219 L C -2.203 174.718 176.870 0.086 0.000 1.004 219 L CA -1.568 53.340 54.840 0.113 0.000 0.823 219 L CB 1.719 43.863 42.059 0.142 0.000 1.236 219 L HN 0.208 nan 8.230 nan 0.000 0.415 220 P HA 0.392 nan 4.420 nan 0.000 0.287 220 P C -1.077 176.276 177.300 0.088 0.000 1.292 220 P CA -0.844 62.301 63.100 0.075 0.000 0.879 220 P CB 1.037 32.777 31.700 0.067 0.000 1.214 221 E N -1.102 119.156 120.200 0.097 0.000 3.439 221 E HA -0.055 4.295 4.350 -0.000 0.000 0.149 221 E C -1.664 175.027 176.600 0.152 0.000 1.846 221 E CA 0.303 56.790 56.400 0.144 0.000 0.770 221 E CB -1.231 28.546 29.700 0.128 0.000 1.082 221 E HN 0.161 nan 8.360 nan 0.000 0.357 222 V N 1.680 121.656 119.914 0.103 0.000 2.789 222 V HA 0.941 5.061 4.120 -0.000 0.000 0.311 222 V C -0.030 175.938 176.094 -0.210 0.000 1.073 222 V CA -0.123 62.138 62.300 -0.065 0.000 0.921 222 V CB 2.047 33.745 31.823 -0.210 0.000 1.009 222 V HN 0.666 nan 8.190 nan 0.000 0.426 223 A N 3.558 126.168 122.820 -0.349 0.000 2.449 223 A HA 0.894 5.214 4.320 -0.000 0.000 0.302 223 A C -1.389 175.825 177.584 -0.617 0.000 1.048 223 A CA -0.409 51.329 52.037 -0.497 0.000 0.708 223 A CB 1.183 19.924 19.000 -0.431 0.000 1.274 223 A HN 0.635 nan 8.150 nan 0.000 0.410 224 F N 2.509 122.313 119.950 -0.244 0.000 2.361 224 F HA 0.308 4.835 4.527 -0.000 0.000 0.364 224 F C 1.187 176.869 175.800 -0.196 0.000 1.120 224 F CA -0.364 57.532 58.000 -0.174 0.000 1.102 224 F CB 1.449 40.386 39.000 -0.106 0.000 1.183 224 F HN 0.522 nan 8.300 nan 0.000 0.476 225 L N 1.525 122.736 121.223 -0.020 0.000 2.376 225 L HA -0.104 4.236 4.340 -0.000 0.000 0.219 225 L C 2.113 178.949 176.870 -0.057 0.000 1.133 225 L CA 0.691 55.480 54.840 -0.084 0.000 0.816 225 L CB -0.604 41.391 42.059 -0.106 0.000 0.933 225 L HN 0.649 nan 8.230 nan 0.000 0.449 226 S N -1.910 113.761 115.700 -0.048 0.000 2.595 226 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 226 S C 1.175 175.593 174.600 -0.304 0.000 0.974 226 S CA 0.484 58.579 58.200 -0.175 0.000 0.942 226 S CB -0.600 62.466 63.200 -0.223 0.000 0.766 226 S HN 0.499 nan 8.310 nan 0.000 0.536 227 H N -0.135 118.877 119.070 -0.097 0.000 2.550 227 H HA 0.328 4.884 4.556 -0.000 0.000 0.304 227 H C -0.639 174.630 175.328 -0.098 0.000 1.086 227 H CA -0.464 55.524 56.048 -0.099 0.000 1.089 227 H CB -0.210 29.483 29.762 -0.116 0.000 1.528 227 H HN 0.373 nan 8.280 nan 0.000 0.539 228 C N 2.214 121.499 119.300 -0.025 0.000 2.248 228 C HA 0.151 4.611 4.460 -0.000 0.000 0.320 228 C C 1.802 176.778 174.990 -0.023 0.000 1.065 228 C CA -0.894 58.109 59.018 -0.026 0.000 1.558 228 C CB 0.093 27.808 27.740 -0.041 0.000 1.787 228 C HN 0.536 nan 8.230 nan 0.000 0.426 229 K N 1.682 122.073 120.400 -0.014 0.000 2.089 229 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 229 K C 1.549 178.142 176.600 -0.012 0.000 1.048 229 K CA 2.163 58.439 56.287 -0.017 0.000 0.926 229 K CB -0.077 32.419 32.500 -0.008 0.000 0.714 229 K HN 0.788 nan 8.250 nan 0.000 0.448 230 D N 0.778 121.178 120.400 0.001 0.000 2.378 230 D HA -0.158 4.482 4.640 -0.000 0.000 0.222 230 D C 1.546 177.857 176.300 0.017 0.000 0.980 230 D CA 0.655 54.662 54.000 0.011 0.000 0.907 230 D CB -0.229 40.586 40.800 0.024 0.000 0.899 230 D HN 0.207 nan 8.370 nan 0.000 0.527 231 L N -0.751 120.478 121.223 0.010 0.000 2.585 231 L HA 0.352 4.692 4.340 -0.000 0.000 0.226 231 L C 0.918 177.785 176.870 -0.005 0.000 1.113 231 L CA 0.237 55.089 54.840 0.020 0.000 0.876 231 L CB 0.171 42.242 42.059 0.020 0.000 1.072 231 L HN 0.080 nan 8.230 nan 0.000 0.468 232 A N -0.364 122.442 122.820 -0.023 0.000 2.985 232 A HA 0.383 4.703 4.320 -0.000 0.000 0.303 232 A C -0.357 177.198 177.584 -0.048 0.000 1.048 232 A CA -0.408 51.603 52.037 -0.042 0.000 1.016 232 A CB 0.017 18.985 19.000 -0.053 0.000 1.118 232 A HN 0.161 nan 8.150 nan 0.000 0.529 233 Q N -0.102 119.672 119.800 -0.044 0.000 2.257 233 Q HA 0.565 4.905 4.340 -0.000 0.000 0.262 233 Q C -0.845 175.107 176.000 -0.080 0.000 0.997 233 Q CA -0.312 55.463 55.803 -0.047 0.000 0.873 233 Q CB 2.131 30.855 28.738 -0.023 0.000 1.312 233 Q HN 0.544 nan 8.270 nan 0.000 0.450 234 I N 2.299 122.813 120.570 -0.093 0.000 2.354 234 I HA 0.364 4.534 4.170 -0.000 0.000 0.286 234 I C -0.070 176.021 176.117 -0.043 0.000 1.007 234 I CA -0.417 60.788 61.300 -0.159 0.000 1.167 234 I CB 1.033 38.859 38.000 -0.289 0.000 1.320 234 I HN 0.201 nan 8.210 nan 0.000 0.458 235 R N 4.556 125.053 120.500 -0.005 0.000 2.445 235 R HA 0.324 4.664 4.340 -0.000 0.000 0.308 235 R C -0.454 175.930 176.300 0.140 0.000 0.961 235 R CA -0.742 55.393 56.100 0.058 0.000 0.862 235 R CB 2.039 32.356 30.300 0.028 0.000 1.144 235 R HN 0.501 nan 8.270 nan 0.000 0.447 236 E N 1.599 121.900 120.200 0.168 0.000 2.290 236 E HA 0.073 4.423 4.350 -0.000 0.000 0.277 236 E C -0.741 175.861 176.600 0.003 0.000 1.035 236 E CA 0.197 56.677 56.400 0.135 0.000 0.873 236 E CB 0.996 30.785 29.700 0.148 0.000 1.029 236 E HN 0.332 nan 8.360 nan 0.000 0.419 237 T N 4.215 118.717 114.554 -0.087 0.000 2.940 237 T HA 0.326 4.676 4.350 -0.000 0.000 0.288 237 T C -1.785 172.852 174.700 -0.106 0.000 1.045 237 T CA -1.834 60.223 62.100 -0.073 0.000 1.018 237 T CB 1.287 70.123 68.868 -0.053 0.000 1.151 237 T HN 0.457 nan 8.240 nan 0.000 0.529 238 P HA -0.054 nan 4.420 nan 0.000 0.216 238 P C -0.164 177.088 177.300 -0.079 0.000 1.150 238 P CA 1.336 64.399 63.100 -0.063 0.000 0.837 238 P CB -0.000 31.676 31.700 -0.040 0.000 0.786 239 D N -1.346 119.008 120.400 -0.077 0.000 2.749 239 D HA 0.501 5.141 4.640 -0.000 0.000 0.338 239 D C 0.686 176.940 176.300 -0.078 0.000 1.236 239 D CA -0.601 53.358 54.000 -0.068 0.000 0.845 239 D CB 0.473 41.251 40.800 -0.037 0.000 1.080 239 D HN 0.286 nan 8.370 nan 0.000 0.497 240 G N -0.334 108.368 108.800 -0.164 0.000 2.396 240 G HA2 0.001 3.961 3.960 -0.000 0.000 0.254 240 G HA3 0.001 3.961 3.960 -0.000 0.000 0.254 240 G C -1.549 173.177 174.900 -0.289 0.000 1.248 240 G CA -1.198 43.789 45.100 -0.187 0.000 1.033 240 G HN 0.172 nan 8.290 nan 0.000 0.502 241 Y N 0.107 120.466 120.300 0.099 0.000 2.446 241 Y HA 0.602 5.152 4.550 -0.000 0.000 0.345 241 Y C 0.901 176.789 175.900 -0.021 0.000 0.984 241 Y CA 0.004 58.146 58.100 0.069 0.000 1.058 241 Y CB 2.543 41.104 38.460 0.168 0.000 1.220 241 Y HN 0.949 nan 8.280 nan 0.000 0.455 242 G N 3.705 112.568 108.800 0.104 0.000 2.468 242 G HA2 0.618 4.578 3.960 -0.000 0.000 0.315 242 G HA3 0.618 4.578 3.960 -0.000 0.000 0.315 242 G C -1.042 173.827 174.900 -0.053 0.000 1.203 242 G CA -0.488 44.620 45.100 0.013 0.000 0.962 242 G HN 0.568 nan 8.290 nan 0.000 0.476 243 I N 2.745 123.269 120.570 -0.076 0.000 2.355 243 I HA 0.328 4.498 4.170 -0.000 0.000 0.288 243 I C 1.074 177.144 176.117 -0.079 0.000 0.999 243 I CA -0.808 60.418 61.300 -0.124 0.000 1.163 243 I CB 1.838 39.744 38.000 -0.157 0.000 1.316 243 I HN 0.504 nan 8.210 nan 0.000 0.454 244 G N 3.609 112.367 108.800 -0.071 0.000 2.491 244 G HA2 0.304 4.264 3.960 -0.000 0.000 0.242 244 G HA3 0.304 4.264 3.960 -0.000 0.000 0.242 244 G C 0.933 175.813 174.900 -0.033 0.000 1.266 244 G CA 0.012 45.091 45.100 -0.036 0.000 0.844 244 G HN 0.840 nan 8.290 nan 0.000 0.571 245 A N 1.482 124.303 122.820 0.001 0.000 2.015 245 A HA 0.147 4.467 4.320 -0.000 0.000 0.219 245 A C 2.212 179.793 177.584 -0.005 0.000 1.163 245 A CA 1.687 53.729 52.037 0.008 0.000 0.646 245 A CB -0.130 18.906 19.000 0.059 0.000 0.806 245 A HN 1.071 nan 8.150 nan 0.000 0.448 246 G N -0.702 108.090 108.800 -0.013 0.000 3.383 246 G HA2 0.401 4.361 3.960 -0.000 0.000 0.251 246 G HA3 0.401 4.361 3.960 -0.000 0.000 0.251 246 G C -0.019 174.850 174.900 -0.051 0.000 1.203 246 G CA -0.059 45.022 45.100 -0.032 0.000 0.852 246 G HN 0.177 nan 8.290 nan 0.000 0.531 247 V N 2.056 121.935 119.914 -0.060 0.000 2.461 247 V HA 0.306 4.426 4.120 -0.000 0.000 0.275 247 V C 1.075 177.120 176.094 -0.082 0.000 1.047 247 V CA -0.425 61.827 62.300 -0.080 0.000 0.955 247 V CB 1.136 32.896 31.823 -0.105 0.000 0.988 247 V HN 0.434 nan 8.190 nan 0.000 0.471 248 T N 4.061 118.567 114.554 -0.079 0.000 2.918 248 T HA 0.217 4.566 4.350 -0.000 0.000 0.302 248 T C 1.380 176.015 174.700 -0.108 0.000 1.045 248 T CA -0.602 61.450 62.100 -0.080 0.000 1.114 248 T CB 0.628 69.457 68.868 -0.065 0.000 0.965 248 T HN 0.326 nan 8.240 nan 0.000 0.540 249 I N 2.158 122.642 120.570 -0.143 0.000 2.163 249 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 249 I C 2.996 179.026 176.117 -0.145 0.000 1.085 249 I CA 1.896 63.056 61.300 -0.234 0.000 1.347 249 I CB -2.239 35.532 38.000 -0.382 0.000 1.044 249 I HN 0.910 nan 8.210 nan 0.000 0.408 250 A N 1.317 124.084 122.820 -0.088 0.000 1.884 250 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 250 A C 2.637 180.195 177.584 -0.044 0.000 1.197 250 A CA 2.897 54.904 52.037 -0.050 0.000 0.637 250 A CB -1.068 17.913 19.000 -0.033 0.000 0.827 250 A HN 0.458 nan 8.150 nan 0.000 0.450 251 A N -0.798 121.992 122.820 -0.050 0.000 1.865 251 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 251 A C 2.131 179.705 177.584 -0.016 0.000 1.191 251 A CA 1.946 53.963 52.037 -0.034 0.000 0.623 251 A CB -0.756 18.213 19.000 -0.052 0.000 0.826 251 A HN 0.871 nan 8.150 nan 0.000 0.444 252 L N -0.178 121.011 121.223 -0.056 0.000 2.187 252 L HA -0.111 4.229 4.340 -0.000 0.000 0.213 252 L C 2.323 179.207 176.870 0.022 0.000 1.100 252 L CA 2.171 56.987 54.840 -0.040 0.000 0.765 252 L CB -0.700 41.297 42.059 -0.105 0.000 0.904 252 L HN 0.484 nan 8.230 nan 0.000 0.437 253 R N -1.005 119.485 120.500 -0.016 0.000 2.090 253 R HA -0.052 4.288 4.340 -0.000 0.000 0.228 253 R C 2.146 178.460 176.300 0.023 0.000 1.110 253 R CA 1.050 57.148 56.100 -0.004 0.000 0.973 253 R CB -0.174 30.112 30.300 -0.023 0.000 0.869 253 R HN 0.473 nan 8.270 nan 0.000 0.440 254 A N 0.468 123.305 122.820 0.029 0.000 1.873 254 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 254 A C 1.938 179.543 177.584 0.035 0.000 1.186 254 A CA 1.164 53.212 52.037 0.019 0.000 0.616 254 A CB -0.741 18.269 19.000 0.016 0.000 0.823 254 A HN 0.519 nan 8.150 nan 0.000 0.442 255 F N 1.129 121.026 119.950 -0.088 0.000 2.134 255 F HA -0.033 4.494 4.527 -0.000 0.000 0.299 255 F C 2.281 178.007 175.800 -0.124 0.000 1.097 255 F CA 1.422 59.350 58.000 -0.119 0.000 1.264 255 F CB -0.226 38.690 39.000 -0.141 0.000 1.001 255 F HN 0.211 nan 8.300 nan 0.000 0.479 256 A N -0.369 122.512 122.820 0.102 0.000 2.216 256 A HA -0.127 4.193 4.320 -0.000 0.000 0.214 256 A C 1.947 179.469 177.584 -0.104 0.000 1.160 256 A CA 1.264 53.301 52.037 0.001 0.000 0.725 256 A CB -0.951 18.130 19.000 0.136 0.000 0.784 256 A HN 0.590 nan 8.150 nan 0.000 0.472 257 E N -0.160 119.965 120.200 -0.124 0.000 2.110 257 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 257 E C 1.940 178.455 176.600 -0.142 0.000 0.988 257 E CA 1.231 57.570 56.400 -0.103 0.000 0.804 257 E CB -0.271 29.380 29.700 -0.083 0.000 0.745 257 E HN 0.545 nan 8.360 nan 0.000 0.458 258 G N 0.800 109.462 108.800 -0.231 0.000 2.607 258 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.215 258 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.215 258 G C -0.819 173.926 174.900 -0.258 0.000 1.275 258 G CA 0.580 45.537 45.100 -0.238 0.000 0.842 258 G HN 0.288 nan 8.290 nan 0.000 0.555 259 P HA 0.042 nan 4.420 nan 0.000 0.229 259 P C -0.037 176.892 177.300 -0.618 0.000 1.160 259 P CA 0.977 63.799 63.100 -0.464 0.000 0.777 259 P CB 0.249 31.635 31.700 -0.525 0.000 0.814 260 H N -1.144 117.856 119.070 -0.117 0.000 2.616 260 H HA 0.200 4.756 4.556 -0.000 0.000 0.229 260 H C -1.699 173.603 175.328 -0.044 0.000 1.418 260 H CA -1.493 54.528 56.048 -0.045 0.000 1.248 260 H CB 0.924 30.685 29.762 -0.001 0.000 1.822 260 H HN 0.071 nan 8.280 nan 0.000 0.522 261 P HA -0.232 nan 4.420 nan 0.000 0.216 261 P C 1.576 178.894 177.300 0.029 0.000 1.154 261 P CA 1.725 64.827 63.100 0.003 0.000 0.865 261 P CB 0.378 32.068 31.700 -0.018 0.000 0.789 262 A N 0.166 123.012 122.820 0.044 0.000 1.851 262 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 262 A C 2.315 179.916 177.584 0.028 0.000 1.195 262 A CA 2.094 54.148 52.037 0.028 0.000 0.622 262 A CB -1.777 17.237 19.000 0.024 0.000 0.831 262 A HN 0.196 nan 8.150 nan 0.000 0.444 263 L N -0.213 121.036 121.223 0.044 0.000 2.051 263 L HA -0.195 4.145 4.340 -0.000 0.000 0.214 263 L C 2.657 179.542 176.870 0.025 0.000 1.076 263 L CA 2.371 57.223 54.840 0.020 0.000 0.758 263 L CB -0.873 41.191 42.059 0.009 0.000 0.890 263 L HN 0.415 nan 8.230 nan 0.000 0.433 264 A N -0.555 122.285 122.820 0.035 0.000 1.845 264 A HA -0.095 4.224 4.320 -0.000 0.000 0.215 264 A C 2.430 180.026 177.584 0.021 0.000 1.195 264 A CA 1.793 53.841 52.037 0.019 0.000 0.616 264 A CB -1.735 17.269 19.000 0.006 0.000 0.832 264 A HN 0.524 nan 8.150 nan 0.000 0.443 265 G N -0.104 108.710 108.800 0.022 0.000 2.606 265 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.221 265 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.221 265 G C 1.509 176.441 174.900 0.054 0.000 1.152 265 G CA 1.660 46.779 45.100 0.032 0.000 0.765 265 G HN 0.553 nan 8.290 nan 0.000 0.595 266 L N 0.612 121.868 121.223 0.055 0.000 1.988 266 L HA 0.106 4.446 4.340 -0.000 0.000 0.207 266 L C 2.738 179.676 176.870 0.112 0.000 1.071 266 L CA 1.451 56.342 54.840 0.085 0.000 0.744 266 L CB -0.742 41.358 42.059 0.067 0.000 0.893 266 L HN 0.248 nan 8.230 nan 0.000 0.433 267 L N -0.280 120.985 121.223 0.070 0.000 2.351 267 L HA -0.244 4.096 4.340 -0.000 0.000 0.220 267 L C 2.696 179.629 176.870 0.105 0.000 1.127 267 L CA 1.162 56.041 54.840 0.066 0.000 0.786 267 L CB -0.740 41.284 42.059 -0.059 0.000 0.914 267 L HN 0.413 nan 8.230 nan 0.000 0.443 268 R N 1.240 121.788 120.500 0.080 0.000 2.105 268 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 268 R C 1.235 177.598 176.300 0.105 0.000 1.135 268 R CA 1.369 57.511 56.100 0.069 0.000 0.967 268 R CB 0.049 30.375 30.300 0.043 0.000 0.861 268 R HN 0.342 nan 8.270 nan 0.000 0.442 269 R N -0.403 120.180 120.500 0.138 0.000 2.893 269 R HA 0.118 4.457 4.340 -0.000 0.000 0.317 269 R C -0.967 175.446 176.300 0.187 0.000 1.239 269 R CA -0.309 55.879 56.100 0.148 0.000 1.128 269 R CB 0.162 30.551 30.300 0.148 0.000 1.377 269 R HN 0.055 nan 8.270 nan 0.000 0.583 270 F N 1.227 121.199 119.950 0.038 0.000 2.361 270 F HA 0.461 4.988 4.527 -0.000 0.000 0.364 270 F C 0.811 176.626 175.800 0.026 0.000 1.117 270 F CA -0.274 57.746 58.000 0.033 0.000 1.071 270 F CB 0.579 39.596 39.000 0.027 0.000 1.188 270 F HN 0.360 nan 8.300 nan 0.000 0.464 271 A N 3.343 126.127 122.820 -0.059 0.000 5.481 271 A HA -0.200 4.120 4.320 -0.000 0.000 0.318 271 A C 0.236 177.863 177.584 0.073 0.000 1.837 271 A CA 1.342 53.377 52.037 -0.003 0.000 0.717 271 A CB -2.073 16.961 19.000 0.056 0.000 1.349 271 A HN 1.756 nan 8.150 nan 0.000 0.388 272 S N -1.727 114.021 115.700 0.080 0.000 2.627 272 S HA 0.627 5.097 4.470 -0.000 0.000 0.283 272 S C 0.266 174.901 174.600 0.058 0.000 1.127 272 S CA 0.656 58.889 58.200 0.056 0.000 0.863 272 S CB 1.865 65.078 63.200 0.022 0.000 1.121 272 S HN 1.288 nan 8.310 nan 0.000 0.479 273 E N 0.952 121.174 120.200 0.036 0.000 2.070 273 E HA -0.214 4.135 4.350 -0.000 0.000 0.197 273 E C 1.724 178.332 176.600 0.014 0.000 1.004 273 E CA 2.115 58.530 56.400 0.025 0.000 0.805 273 E CB -0.530 29.178 29.700 0.014 0.000 0.744 273 E HN 0.731 nan 8.360 nan 0.000 0.451 274 Q N -0.880 118.920 119.800 -0.001 0.000 2.376 274 Q HA -0.102 4.238 4.340 -0.000 0.000 0.211 274 Q C 1.842 177.842 176.000 -0.000 0.000 0.986 274 Q CA 1.286 57.081 55.803 -0.013 0.000 0.886 274 Q CB 0.095 28.812 28.738 -0.034 0.000 0.927 274 Q HN 0.215 nan 8.270 nan 0.000 0.457 275 V N -0.908 119.022 119.914 0.028 0.000 2.922 275 V HA -0.021 4.099 4.120 -0.000 0.000 0.242 275 V C 1.888 178.026 176.094 0.073 0.000 1.094 275 V CA 0.662 62.991 62.300 0.048 0.000 1.106 275 V CB -0.181 31.683 31.823 0.068 0.000 0.799 275 V HN 0.184 nan 8.190 nan 0.000 0.474 276 R N 0.267 120.823 120.500 0.093 0.000 2.117 276 R HA -0.192 4.148 4.340 -0.000 0.000 0.243 276 R C 2.198 178.504 176.300 0.011 0.000 1.143 276 R CA 1.378 57.520 56.100 0.070 0.000 0.968 276 R CB -0.225 30.112 30.300 0.062 0.000 0.863 276 R HN 0.484 nan 8.270 nan 0.000 0.444 277 Q N -0.038 119.763 119.800 0.002 0.000 2.488 277 Q HA -0.062 4.278 4.340 -0.000 0.000 0.211 277 Q C 1.635 177.615 176.000 -0.032 0.000 0.967 277 Q CA 1.218 57.009 55.803 -0.020 0.000 0.926 277 Q CB 0.678 29.402 28.738 -0.024 0.000 0.992 277 Q HN 0.405 nan 8.270 nan 0.000 0.506 278 V N -5.469 114.431 119.914 -0.022 0.000 3.392 278 V HA 0.484 4.603 4.120 -0.000 0.000 0.294 278 V C 0.557 176.638 176.094 -0.021 0.000 1.561 278 V CA 0.087 62.364 62.300 -0.038 0.000 1.056 278 V CB 0.069 31.859 31.823 -0.054 0.000 0.882 278 V HN -0.003 nan 8.190 nan 0.000 0.440 279 A N 2.148 124.976 122.820 0.013 0.000 2.462 279 A HA 0.616 4.936 4.320 -0.000 0.000 0.243 279 A C 0.611 178.200 177.584 0.007 0.000 1.076 279 A CA 0.854 52.919 52.037 0.047 0.000 0.773 279 A CB -0.031 19.060 19.000 0.152 0.000 1.010 279 A HN 1.150 nan 8.150 nan 0.000 0.493 280 T N 0.206 114.769 114.554 0.015 0.000 2.885 280 T HA 0.456 4.806 4.350 -0.000 0.000 0.285 280 T C 0.944 175.639 174.700 -0.008 0.000 1.019 280 T CA -0.363 61.726 62.100 -0.018 0.000 1.010 280 T CB 0.972 69.829 68.868 -0.017 0.000 1.022 280 T HN 0.534 nan 8.240 nan 0.000 0.466 281 I N 3.013 123.551 120.570 -0.054 0.000 2.194 281 I HA 0.002 4.172 4.170 -0.000 0.000 0.246 281 I C 2.411 178.540 176.117 0.020 0.000 1.093 281 I CA 2.451 63.727 61.300 -0.040 0.000 1.355 281 I CB -0.758 37.199 38.000 -0.072 0.000 1.046 281 I HN 0.972 nan 8.210 nan 0.000 0.413 282 G N -0.163 108.645 108.800 0.013 0.000 2.631 282 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.219 282 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.219 282 G C 1.672 176.622 174.900 0.083 0.000 1.214 282 G CA 0.933 46.056 45.100 0.039 0.000 0.785 282 G HN 0.569 nan 8.290 nan 0.000 0.596 283 G N 0.440 109.288 108.800 0.080 0.000 2.446 283 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.217 283 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.217 283 G C 1.671 176.667 174.900 0.160 0.000 1.168 283 G CA 1.202 46.366 45.100 0.107 0.000 0.771 283 G HN 0.556 nan 8.290 nan 0.000 0.551 284 N N 0.192 118.992 118.700 0.165 0.000 2.137 284 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 284 N C 2.248 177.915 175.510 0.261 0.000 1.017 284 N CA 1.223 54.418 53.050 0.241 0.000 0.859 284 N CB -0.141 38.511 38.487 0.275 0.000 1.002 284 N HN 0.411 nan 8.380 nan 0.000 0.428 285 I N 0.859 121.575 120.570 0.245 0.000 2.235 285 I HA -0.152 4.018 4.170 -0.000 0.000 0.241 285 I C 2.519 178.884 176.117 0.415 0.000 1.085 285 I CA 0.869 62.375 61.300 0.345 0.000 1.378 285 I CB -0.336 37.799 38.000 0.226 0.000 1.076 285 I HN 0.102 nan 8.210 nan 0.000 0.415 286 A N 0.732 123.733 122.820 0.300 0.000 1.978 286 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 286 A C 2.020 179.796 177.584 0.320 0.000 1.170 286 A CA 2.255 54.489 52.037 0.329 0.000 0.636 286 A CB -0.868 18.271 19.000 0.231 0.000 0.810 286 A HN 0.481 nan 8.150 nan 0.000 0.448 287 N N -0.274 118.599 118.700 0.287 0.000 2.166 287 N HA -0.033 4.707 4.740 -0.000 0.000 0.186 287 N C 1.211 176.897 175.510 0.293 0.000 1.019 287 N CA 1.755 54.971 53.050 0.276 0.000 0.856 287 N CB -0.460 38.172 38.487 0.241 0.000 0.993 287 N HN 0.757 nan 8.380 nan 0.000 0.426 288 G N -0.347 108.673 108.800 0.367 0.000 2.221 288 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.265 288 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.265 288 G C -0.069 175.010 174.900 0.299 0.000 1.041 288 G CA 0.781 46.146 45.100 0.442 0.000 0.807 288 G HN 0.657 nan 8.290 nan 0.000 0.502 289 S N 0.338 116.172 115.700 0.224 0.000 2.584 289 S HA 0.614 5.084 4.470 -0.000 0.000 0.273 289 S C -0.135 174.506 174.600 0.067 0.000 1.311 289 S CA -0.670 57.631 58.200 0.168 0.000 1.034 289 S CB 1.389 64.673 63.200 0.139 0.000 0.939 289 S HN 0.152 nan 8.310 nan 0.000 0.513 290 P HA 0.096 nan 4.420 nan 0.000 0.242 290 P C 0.662 177.936 177.300 -0.044 0.000 1.197 290 P CA 0.598 63.674 63.100 -0.040 0.000 0.765 290 P CB -0.129 31.541 31.700 -0.050 0.000 0.936 291 I N -2.198 118.364 120.570 -0.013 0.000 4.082 291 I HA 0.195 4.365 4.170 -0.000 0.000 0.337 291 I C 1.298 177.411 176.117 -0.007 0.000 1.352 291 I CA -0.275 61.013 61.300 -0.020 0.000 1.097 291 I CB -0.435 37.550 38.000 -0.026 0.000 1.048 291 I HN -0.164 nan 8.210 nan 0.000 0.393 292 G N 1.717 110.531 108.800 0.023 0.000 2.568 292 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.231 292 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.231 292 G C 0.278 175.233 174.900 0.093 0.000 1.261 292 G CA 0.072 45.217 45.100 0.074 0.000 0.855 292 G HN 0.277 nan 8.290 nan 0.000 0.576 293 D N 1.267 121.793 120.400 0.210 0.000 2.392 293 D HA 0.016 4.656 4.640 -0.000 0.000 0.206 293 D C 2.305 178.750 176.300 0.242 0.000 1.046 293 D CA 0.747 54.883 54.000 0.227 0.000 0.865 293 D CB 0.365 41.334 40.800 0.281 0.000 0.969 293 D HN 0.498 nan 8.370 nan 0.000 0.509 294 G N 2.691 111.668 108.800 0.294 0.000 2.524 294 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 294 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 294 G C -0.743 174.215 174.900 0.098 0.000 1.239 294 G CA 0.598 45.782 45.100 0.140 0.000 0.798 294 G HN 0.189 nan 8.290 nan 0.000 0.557 295 P HA -0.131 nan 4.420 nan 0.000 0.217 295 P C -1.337 175.988 177.300 0.042 0.000 1.158 295 P CA 2.373 65.530 63.100 0.094 0.000 0.887 295 P CB -0.690 31.005 31.700 -0.008 0.000 0.792 296 P HA -0.178 nan 4.420 nan 0.000 0.213 296 P C 1.509 178.797 177.300 -0.020 0.000 1.170 296 P CA 2.127 65.219 63.100 -0.014 0.000 0.898 296 P CB -0.708 30.980 31.700 -0.020 0.000 0.787 297 A N -0.448 122.365 122.820 -0.011 0.000 1.873 297 A HA -0.217 4.102 4.320 -0.000 0.000 0.218 297 A C 2.271 179.837 177.584 -0.030 0.000 1.193 297 A CA 1.833 53.851 52.037 -0.032 0.000 0.629 297 A CB -1.813 17.173 19.000 -0.023 0.000 0.826 297 A HN 0.077 nan 8.150 nan 0.000 0.447 298 L N -0.795 120.423 121.223 -0.008 0.000 1.989 298 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 298 L C 2.562 179.438 176.870 0.011 0.000 1.071 298 L CA 1.585 56.418 54.840 -0.010 0.000 0.749 298 L CB -0.767 41.302 42.059 0.017 0.000 0.890 298 L HN 0.393 nan 8.230 nan 0.000 0.431 299 I N 0.325 120.922 120.570 0.045 0.000 2.074 299 I HA -0.414 3.756 4.170 -0.000 0.000 0.238 299 I C 2.867 178.995 176.117 0.019 0.000 1.037 299 I CA 1.680 63.013 61.300 0.055 0.000 1.301 299 I CB -0.603 37.442 38.000 0.074 0.000 1.016 299 I HN 0.272 nan 8.210 nan 0.000 0.400 300 A N 0.875 123.688 122.820 -0.011 0.000 1.927 300 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 300 A C 2.260 179.834 177.584 -0.017 0.000 1.185 300 A CA 2.470 54.489 52.037 -0.031 0.000 0.639 300 A CB -0.889 18.066 19.000 -0.075 0.000 0.820 300 A HN 0.683 nan 8.150 nan 0.000 0.451 301 M N -0.879 118.708 119.600 -0.022 0.000 2.581 301 M HA 0.405 4.885 4.480 -0.000 0.000 0.224 301 M C 0.851 177.151 176.300 -0.000 0.000 1.171 301 M CA 0.603 55.893 55.300 -0.016 0.000 0.993 301 M CB -0.698 31.862 32.600 -0.067 0.000 1.685 301 M HN 0.664 nan 8.290 nan 0.000 0.479 302 G N 2.083 110.889 108.800 0.010 0.000 2.334 302 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.279 302 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.279 302 G C 0.147 175.061 174.900 0.024 0.000 0.918 302 G CA 0.311 45.425 45.100 0.024 0.000 1.314 302 G HN 0.981 nan 8.290 nan 0.000 0.463 303 A N 0.366 123.198 122.820 0.021 0.000 2.301 303 A HA 0.976 5.296 4.320 -0.000 0.000 0.287 303 A C 0.862 178.460 177.584 0.024 0.000 1.274 303 A CA 0.524 52.573 52.037 0.019 0.000 0.865 303 A CB 0.951 19.955 19.000 0.007 0.000 1.324 303 A HN 2.166 nan 8.150 nan 0.000 0.508 304 S N -1.560 114.148 115.700 0.012 0.000 2.569 304 S HA 0.647 5.117 4.470 -0.000 0.000 0.280 304 S C -1.041 173.545 174.600 -0.023 0.000 1.111 304 S CA -0.601 57.600 58.200 0.002 0.000 0.887 304 S CB 1.217 64.416 63.200 -0.001 0.000 1.095 304 S HN 1.510 nan 8.310 nan 0.000 0.476 305 L N 0.964 122.158 121.223 -0.049 0.000 2.334 305 L HA 0.849 5.189 4.340 -0.000 0.000 0.273 305 L C -0.808 175.985 176.870 -0.129 0.000 1.013 305 L CA 0.124 54.898 54.840 -0.110 0.000 0.816 305 L CB 2.181 44.129 42.059 -0.184 0.000 1.278 305 L HN 0.857 nan 8.230 nan 0.000 0.431 306 T N 5.354 119.820 114.554 -0.145 0.000 2.809 306 T HA 0.559 4.908 4.350 -0.000 0.000 0.284 306 T C -0.060 174.523 174.700 -0.195 0.000 0.992 306 T CA -0.360 61.656 62.100 -0.140 0.000 0.957 306 T CB 0.697 69.504 68.868 -0.102 0.000 0.942 306 T HN 0.484 nan 8.240 nan 0.000 0.439 307 L N 2.622 123.721 121.223 -0.207 0.000 2.569 307 L HA 0.788 5.128 4.340 -0.000 0.000 0.247 307 L C 0.358 177.036 176.870 -0.320 0.000 1.135 307 L CA -1.203 53.482 54.840 -0.258 0.000 0.812 307 L CB 0.869 42.814 42.059 -0.189 0.000 1.431 307 L HN 0.524 nan 8.230 nan 0.000 0.499 308 R N 0.552 120.769 120.500 -0.470 0.000 2.604 308 R HA 0.427 4.767 4.340 -0.000 0.000 0.261 308 R C -1.586 174.478 176.300 -0.394 0.000 1.080 308 R CA -0.742 55.068 56.100 -0.482 0.000 0.917 308 R CB 1.588 31.513 30.300 -0.624 0.000 1.252 308 R HN 0.625 nan 8.270 nan 0.000 0.456 309 R N 3.059 123.469 120.500 -0.149 0.000 2.518 309 R HA 0.351 4.691 4.340 -0.000 0.000 0.296 309 R C 0.116 176.434 176.300 0.030 0.000 1.080 309 R CA 0.572 56.661 56.100 -0.018 0.000 0.922 309 R CB 1.449 31.729 30.300 -0.034 0.000 1.184 309 R HN 0.959 nan 8.270 nan 0.000 0.445 310 G N 3.274 112.142 108.800 0.115 0.000 3.099 310 G HA2 -0.422 3.537 3.960 -0.000 0.000 0.331 310 G HA3 -0.422 3.537 3.960 -0.000 0.000 0.331 310 G C 0.550 175.503 174.900 0.088 0.000 1.216 310 G CA 0.840 46.002 45.100 0.103 0.000 0.977 310 G HN 0.594 nan 8.290 nan 0.000 0.600 311 Q N 0.029 119.855 119.800 0.043 0.000 2.245 311 Q HA 0.199 4.539 4.340 -0.000 0.000 0.250 311 Q C 0.488 176.490 176.000 0.002 0.000 0.830 311 Q CA -0.287 55.535 55.803 0.031 0.000 0.950 311 Q CB 0.589 29.344 28.738 0.028 0.000 1.124 311 Q HN 0.555 nan 8.270 nan 0.000 0.502 312 E N 1.222 121.416 120.200 -0.011 0.000 2.428 312 E HA 0.129 4.479 4.350 -0.000 0.000 0.257 312 E C -0.328 176.240 176.600 -0.053 0.000 1.197 312 E CA 0.435 56.819 56.400 -0.028 0.000 0.974 312 E CB 0.487 30.169 29.700 -0.031 0.000 0.976 312 E HN 0.009 nan 8.360 nan 0.000 0.463 313 R N 1.003 121.469 120.500 -0.057 0.000 3.130 313 R HA 0.161 4.501 4.340 -0.000 0.000 0.261 313 R C -0.296 175.963 176.300 -0.068 0.000 1.683 313 R CA -0.229 55.824 56.100 -0.079 0.000 1.095 313 R CB 0.640 30.902 30.300 -0.064 0.000 1.421 313 R HN 0.375 nan 8.270 nan 0.000 0.454 314 R N 0.930 121.385 120.500 -0.076 0.000 2.896 314 R HA 0.370 4.710 4.340 -0.000 0.000 0.258 314 R C 0.085 176.346 176.300 -0.064 0.000 1.240 314 R CA -0.249 55.817 56.100 -0.057 0.000 1.109 314 R CB 0.454 30.726 30.300 -0.047 0.000 1.081 314 R HN 0.335 nan 8.270 nan 0.000 0.562 315 R N 0.871 121.340 120.500 -0.051 0.000 2.648 315 R HA 0.063 4.403 4.340 -0.000 0.000 0.214 315 R C -1.089 175.192 176.300 -0.032 0.000 1.269 315 R CA -0.106 55.963 56.100 -0.052 0.000 0.808 315 R CB 0.183 30.457 30.300 -0.043 0.000 1.444 315 R HN 0.623 nan 8.270 nan 0.000 0.350 316 M N 0.544 120.127 119.600 -0.029 0.000 2.649 316 M HA 0.719 5.199 4.480 -0.000 0.000 0.294 316 M C -2.523 173.781 176.300 0.006 0.000 1.206 316 M CA -2.093 53.207 55.300 -0.000 0.000 0.928 316 M CB 1.037 33.652 32.600 0.024 0.000 1.571 316 M HN -0.039 nan 8.290 nan 0.000 0.501 317 P HA 0.129 nan 4.420 nan 0.000 0.271 317 P C 0.554 177.900 177.300 0.076 0.000 1.216 317 P CA -0.398 62.729 63.100 0.045 0.000 0.776 317 P CB 0.562 32.294 31.700 0.052 0.000 0.881 318 L N 4.217 125.495 121.223 0.092 0.000 1.944 318 L HA -0.261 4.079 4.340 -0.000 0.000 0.218 318 L C 2.254 179.291 176.870 0.278 0.000 1.075 318 L CA 2.091 57.026 54.840 0.158 0.000 0.767 318 L CB -1.293 40.870 42.059 0.173 0.000 0.890 318 L HN 0.511 nan 8.230 nan 0.000 0.434 319 E N -0.633 119.736 120.200 0.282 0.000 2.312 319 E HA -0.359 3.991 4.350 -0.000 0.000 0.209 319 E C 1.558 178.356 176.600 0.330 0.000 1.047 319 E CA 2.352 58.959 56.400 0.344 0.000 0.840 319 E CB -1.297 28.528 29.700 0.208 0.000 0.738 319 E HN 0.708 nan 8.360 nan 0.000 0.478 320 D N -0.587 119.940 120.400 0.212 0.000 2.363 320 D HA -0.019 4.620 4.640 -0.000 0.000 0.220 320 D C 1.084 177.465 176.300 0.135 0.000 0.994 320 D CA 0.364 54.454 54.000 0.150 0.000 0.890 320 D CB -0.293 40.568 40.800 0.103 0.000 0.906 320 D HN 0.180 nan 8.370 nan 0.000 0.530 321 F N 0.149 120.032 119.950 -0.112 0.000 2.558 321 F HA 0.175 4.702 4.527 -0.000 0.000 0.298 321 F C -0.225 175.263 175.800 -0.521 0.000 1.119 321 F CA 0.121 57.890 58.000 -0.386 0.000 1.451 321 F CB -0.041 38.582 39.000 -0.628 0.000 1.091 321 F HN -0.229 nan 8.300 nan 0.000 0.563 322 F N 1.470 121.402 119.950 -0.029 0.000 2.303 322 F HA 0.279 4.806 4.527 -0.000 0.000 0.368 322 F C 0.805 176.577 175.800 -0.047 0.000 1.105 322 F CA -0.558 57.381 58.000 -0.101 0.000 1.153 322 F CB 0.499 39.513 39.000 0.023 0.000 1.362 322 F HN -0.197 nan 8.300 nan 0.000 0.511 323 L N 0.854 122.090 121.223 0.020 0.000 2.056 323 L HA 0.177 4.517 4.340 -0.000 0.000 0.202 323 L C 0.517 177.432 176.870 0.074 0.000 1.086 323 L CA 0.975 55.836 54.840 0.035 0.000 0.758 323 L CB -0.112 41.936 42.059 -0.019 0.000 0.912 323 L HN 0.421 nan 8.230 nan 0.000 0.446 324 E N -1.498 118.739 120.200 0.062 0.000 2.393 324 E HA 0.200 4.549 4.350 -0.000 0.000 0.273 324 E C -1.502 175.183 176.600 0.141 0.000 0.918 324 E CA -0.970 55.489 56.400 0.099 0.000 0.773 324 E CB 1.982 31.718 29.700 0.061 0.000 1.275 324 E HN -0.015 nan 8.360 nan 0.000 0.451 325 Y N 3.115 123.440 120.300 0.042 0.000 2.887 325 Y HA -0.172 4.378 4.550 -0.000 0.000 0.350 325 Y C 0.436 176.355 175.900 0.032 0.000 1.294 325 Y CA 0.500 58.623 58.100 0.039 0.000 1.622 325 Y CB -0.109 38.368 38.460 0.028 0.000 1.201 325 Y HN 0.586 nan 8.280 nan 0.000 0.546 326 R N 2.558 122.917 120.500 -0.235 0.000 3.739 326 R HA -0.149 4.191 4.340 -0.000 0.000 0.338 326 R C -1.057 175.123 176.300 -0.200 0.000 1.151 326 R CA 0.537 56.376 56.100 -0.436 0.000 0.873 326 R CB -1.411 28.346 30.300 -0.906 0.000 1.455 326 R HN 0.667 nan 8.270 nan 0.000 0.502 327 K N 0.758 121.102 120.400 -0.093 0.000 2.575 327 K HA 0.330 4.650 4.320 -0.000 0.000 0.255 327 K C -0.781 175.731 176.600 -0.147 0.000 0.953 327 K CA -0.508 55.720 56.287 -0.098 0.000 0.840 327 K CB 1.922 34.378 32.500 -0.073 0.000 1.303 327 K HN 0.014 nan 8.250 nan 0.000 0.438 328 Q N 0.244 119.899 119.800 -0.242 0.000 2.496 328 Q HA 0.308 4.648 4.340 -0.000 0.000 0.286 328 Q C -0.851 174.927 176.000 -0.370 0.000 1.103 328 Q CA -0.785 54.694 55.803 -0.540 0.000 0.813 328 Q CB 1.319 29.371 28.738 -1.143 0.000 1.444 328 Q HN 0.316 nan 8.270 nan 0.000 0.443 329 D N 1.052 121.190 120.400 -0.436 0.000 2.671 329 D HA 0.075 4.715 4.640 -0.000 0.000 0.228 329 D C -0.914 175.483 176.300 0.161 0.000 1.102 329 D CA 0.064 54.034 54.000 -0.050 0.000 1.044 329 D CB -0.075 40.761 40.800 0.059 0.000 1.113 329 D HN 0.269 nan 8.370 nan 0.000 0.480 330 R N 1.574 122.136 120.500 0.104 0.000 2.439 330 R HA 0.355 4.695 4.340 -0.000 0.000 0.310 330 R C -0.325 176.028 176.300 0.089 0.000 0.955 330 R CA -0.806 55.403 56.100 0.181 0.000 0.853 330 R CB 0.921 31.362 30.300 0.236 0.000 1.171 330 R HN -0.016 nan 8.270 nan 0.000 0.449 331 R N 4.344 124.883 120.500 0.066 0.000 2.457 331 R HA 0.331 4.671 4.340 -0.000 0.000 0.284 331 R C -2.351 173.948 176.300 -0.002 0.000 1.024 331 R CA -2.287 53.824 56.100 0.018 0.000 1.025 331 R CB 0.470 30.767 30.300 -0.006 0.000 1.063 331 R HN 0.510 nan 8.270 nan 0.000 0.493 332 P HA -0.151 nan 4.420 nan 0.000 0.257 332 P C 0.806 177.992 177.300 -0.191 0.000 1.153 332 P CA 1.540 64.580 63.100 -0.100 0.000 0.762 332 P CB 0.037 31.681 31.700 -0.093 0.000 0.743 333 G N 1.933 110.483 108.800 -0.417 0.000 2.205 333 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.261 333 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.261 333 G C 0.169 174.889 174.900 -0.299 0.000 0.980 333 G CA 0.057 44.760 45.100 -0.663 0.000 0.632 333 G HN 0.606 nan 8.290 nan 0.000 0.533 334 E N 0.032 120.201 120.200 -0.052 0.000 2.301 334 E HA 0.624 4.974 4.350 -0.000 0.000 0.275 334 E C -0.112 176.745 176.600 0.429 0.000 1.030 334 E CA -0.913 55.557 56.400 0.115 0.000 0.852 334 E CB 0.381 30.110 29.700 0.048 0.000 1.060 334 E HN 0.606 nan 8.360 nan 0.000 0.401 335 F N 0.993 121.098 119.950 0.259 0.000 2.613 335 F HA 0.470 4.997 4.527 -0.000 0.000 0.310 335 F C -1.366 174.482 175.800 0.081 0.000 1.085 335 F CA -1.319 56.820 58.000 0.232 0.000 0.945 335 F CB 0.505 39.664 39.000 0.265 0.000 1.298 335 F HN 0.070 nan 8.300 nan 0.000 0.455 336 V N 2.513 122.556 119.914 0.214 0.000 2.529 336 V HA 0.083 4.203 4.120 -0.000 0.000 0.292 336 V C 0.735 176.900 176.094 0.120 0.000 1.028 336 V CA 0.732 63.037 62.300 0.008 0.000 1.074 336 V CB 0.845 32.660 31.823 -0.015 0.000 0.958 336 V HN 1.036 nan 8.190 nan 0.000 0.481 337 E N 3.779 123.947 120.200 -0.053 0.000 2.434 337 E HA 0.193 4.543 4.350 -0.000 0.000 0.207 337 E C 0.431 177.039 176.600 0.013 0.000 0.929 337 E CA 0.656 57.079 56.400 0.038 0.000 1.001 337 E CB 0.781 30.430 29.700 -0.086 0.000 1.016 337 E HN 0.855 nan 8.360 nan 0.000 0.502 338 S N -1.262 114.412 115.700 -0.044 0.000 2.688 338 S HA 0.442 4.912 4.470 -0.000 0.000 0.266 338 S C -0.958 173.604 174.600 -0.064 0.000 1.061 338 S CA -0.542 57.633 58.200 -0.042 0.000 0.844 338 S CB 0.943 64.123 63.200 -0.033 0.000 1.103 338 S HN 0.460 nan 8.310 nan 0.000 0.471 339 V N -1.857 118.025 119.914 -0.053 0.000 3.130 339 V HA 0.978 5.098 4.120 -0.000 0.000 0.310 339 V C -0.740 175.338 176.094 -0.028 0.000 1.158 339 V CA -0.687 61.586 62.300 -0.047 0.000 1.029 339 V CB 1.457 33.256 31.823 -0.040 0.000 1.057 339 V HN 1.154 nan 8.190 nan 0.000 0.436 340 T N 3.417 117.965 114.554 -0.010 0.000 2.848 340 T HA 0.766 5.116 4.350 -0.000 0.000 0.285 340 T C -0.592 174.134 174.700 0.042 0.000 0.995 340 T CA -0.352 61.759 62.100 0.018 0.000 0.970 340 T CB 1.250 70.124 68.868 0.010 0.000 0.976 340 T HN 0.704 nan 8.240 nan 0.000 0.441 341 L N 4.072 125.355 121.223 0.100 0.000 2.334 341 L HA 0.600 4.940 4.340 -0.000 0.000 0.273 341 L C -2.201 174.791 176.870 0.202 0.000 1.013 341 L CA -2.762 52.155 54.840 0.129 0.000 0.816 341 L CB 1.381 43.533 42.059 0.154 0.000 1.278 341 L HN 0.322 nan 8.230 nan 0.000 0.431 342 P HA 0.028 nan 4.420 nan 0.000 0.270 342 P C -0.357 177.108 177.300 0.275 0.000 1.227 342 P CA -0.258 62.942 63.100 0.166 0.000 0.788 342 P CB 0.822 32.614 31.700 0.154 0.000 0.926 343 K N -0.608 119.857 120.400 0.108 0.000 2.365 343 K HA 0.049 4.369 4.320 -0.000 0.000 0.199 343 K C 1.121 177.806 176.600 0.143 0.000 1.045 343 K CA 0.866 57.211 56.287 0.096 0.000 0.962 343 K CB 0.069 32.509 32.500 -0.100 0.000 0.759 343 K HN 0.492 nan 8.250 nan 0.000 0.469 344 S N -1.372 114.413 115.700 0.142 0.000 2.611 344 S HA 0.607 5.076 4.470 -0.000 0.000 0.268 344 S C -1.907 172.799 174.600 0.177 0.000 1.156 344 S CA -0.270 57.973 58.200 0.071 0.000 0.817 344 S CB 2.007 65.201 63.200 -0.010 0.000 1.122 344 S HN 0.063 nan 8.310 nan 0.000 0.466 345 A N 2.459 125.368 122.820 0.148 0.000 2.883 345 A HA 0.526 4.846 4.320 -0.000 0.000 0.238 345 A C -2.610 175.037 177.584 0.105 0.000 1.307 345 A CA -0.469 51.657 52.037 0.149 0.000 1.267 345 A CB -0.079 19.047 19.000 0.210 0.000 1.294 345 A HN 0.521 nan 8.150 nan 0.000 0.834 346 P HA -0.132 nan 4.420 nan 0.000 0.220 346 P C 1.704 179.027 177.300 0.039 0.000 1.144 346 P CA 2.135 65.251 63.100 0.026 0.000 0.800 346 P CB 0.246 31.946 31.700 0.001 0.000 0.772 347 G N -1.144 107.692 108.800 0.060 0.000 2.572 347 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.216 347 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.216 347 G C 0.490 175.486 174.900 0.160 0.000 1.133 347 G CA -0.119 45.039 45.100 0.098 0.000 0.791 347 G HN 0.199 nan 8.290 nan 0.000 0.538 348 L N 0.512 121.801 121.223 0.110 0.000 2.514 348 L HA 0.522 4.862 4.340 -0.000 0.000 0.280 348 L C 0.132 177.044 176.870 0.072 0.000 1.223 348 L CA -0.005 54.889 54.840 0.090 0.000 0.864 348 L CB 0.618 42.717 42.059 0.067 0.000 1.118 348 L HN 0.137 nan 8.230 nan 0.000 0.494 349 R N 2.499 123.023 120.500 0.039 0.000 2.584 349 R HA 0.530 4.870 4.340 -0.000 0.000 0.276 349 R C -1.683 174.423 176.300 -0.322 0.000 1.046 349 R CA -0.280 55.752 56.100 -0.113 0.000 0.906 349 R CB 1.339 31.612 30.300 -0.045 0.000 1.215 349 R HN 0.728 nan 8.270 nan 0.000 0.449 350 C N 3.969 123.056 119.300 -0.354 0.000 2.345 350 C HA 0.547 5.007 4.460 -0.000 0.000 0.323 350 C C -1.016 173.792 174.990 -0.304 0.000 1.276 350 C CA -0.716 58.105 59.018 -0.327 0.000 1.543 350 C CB 0.305 27.984 27.740 -0.102 0.000 2.211 350 C HN 0.746 nan 8.230 nan 0.000 0.493 351 Y N 1.698 122.035 120.300 0.063 0.000 2.335 351 Y HA 0.458 5.008 4.550 -0.000 0.000 0.338 351 Y C 0.287 176.234 175.900 0.079 0.000 0.977 351 Y CA -0.671 57.477 58.100 0.080 0.000 1.114 351 Y CB 1.141 39.655 38.460 0.090 0.000 1.182 351 Y HN 0.541 nan 8.280 nan 0.000 0.463 352 K N 3.940 124.503 120.400 0.271 0.000 2.265 352 K HA 0.524 4.844 4.320 -0.000 0.000 0.267 352 K C -1.902 174.797 176.600 0.165 0.000 0.994 352 K CA -0.773 55.624 56.287 0.184 0.000 0.860 352 K CB 0.926 33.526 32.500 0.167 0.000 1.099 352 K HN 0.573 nan 8.250 nan 0.000 0.448 353 L N 3.948 125.236 121.223 0.109 0.000 2.349 353 L HA 0.516 4.856 4.340 -0.000 0.000 0.278 353 L C -1.207 175.687 176.870 0.039 0.000 0.996 353 L CA 0.238 55.120 54.840 0.071 0.000 0.825 353 L CB 1.564 43.653 42.059 0.051 0.000 1.243 353 L HN 0.857 nan 8.230 nan 0.000 0.412 354 S N 2.793 118.485 115.700 -0.013 0.000 2.688 354 S HA 0.517 4.987 4.470 -0.000 0.000 0.275 354 S C 0.474 175.006 174.600 -0.113 0.000 1.175 354 S CA -0.906 57.268 58.200 -0.043 0.000 0.818 354 S CB 1.516 64.691 63.200 -0.041 0.000 1.157 354 S HN 0.494 nan 8.310 nan 0.000 0.482 355 K N -0.101 120.237 120.400 -0.102 0.000 2.062 355 K HA 0.090 4.410 4.320 -0.000 0.000 0.205 355 K C 0.853 177.331 176.600 -0.203 0.000 1.051 355 K CA 0.889 57.096 56.287 -0.134 0.000 0.941 355 K CB 0.024 32.468 32.500 -0.093 0.000 0.719 355 K HN 0.492 nan 8.250 nan 0.000 0.440 356 R N -0.453 119.941 120.500 -0.177 0.000 2.670 356 R HA 0.167 4.507 4.340 -0.000 0.000 0.289 356 R C 0.427 176.610 176.300 -0.194 0.000 0.965 356 R CA -0.399 55.587 56.100 -0.189 0.000 0.899 356 R CB 0.794 31.064 30.300 -0.050 0.000 1.173 356 R HN -0.135 nan 8.270 nan 0.000 0.456 357 F N 0.701 120.663 119.950 0.020 0.000 2.025 357 F HA -0.189 4.338 4.527 -0.000 0.000 0.297 357 F C 0.772 176.583 175.800 0.019 0.000 1.132 357 F CA 1.150 59.163 58.000 0.023 0.000 1.191 357 F CB -0.007 39.006 39.000 0.021 0.000 0.963 357 F HN 0.460 nan 8.300 nan 0.000 0.481 358 D N 0.065 120.599 120.400 0.224 0.000 2.283 358 D HA 0.185 4.825 4.640 -0.000 0.000 0.248 358 D C -0.108 176.234 176.300 0.070 0.000 1.072 358 D CA -0.407 53.668 54.000 0.125 0.000 0.929 358 D CB 0.608 41.460 40.800 0.086 0.000 1.182 358 D HN 0.003 nan 8.370 nan 0.000 0.433 359 Q N 0.842 120.673 119.800 0.051 0.000 2.423 359 Q HA -0.231 4.109 4.340 -0.000 0.000 0.368 359 Q C -1.632 174.371 176.000 0.004 0.000 1.371 359 Q CA 0.801 56.616 55.803 0.019 0.000 1.106 359 Q CB -0.858 27.892 28.738 0.020 0.000 1.263 359 Q HN 0.427 nan 8.270 nan 0.000 0.325 360 D N 1.028 121.422 120.400 -0.010 0.000 2.661 360 D HA 0.501 5.141 4.640 -0.000 0.000 0.228 360 D C -0.686 175.586 176.300 -0.047 0.000 1.210 360 D CA -0.582 53.404 54.000 -0.023 0.000 0.826 360 D CB 1.152 41.942 40.800 -0.017 0.000 1.542 360 D HN 0.368 nan 8.370 nan 0.000 0.447 361 I N 1.151 121.691 120.570 -0.049 0.000 2.612 361 I HA 0.195 4.364 4.170 -0.000 0.000 0.295 361 I C 0.354 176.449 176.117 -0.037 0.000 1.011 361 I CA -0.259 61.005 61.300 -0.060 0.000 1.326 361 I CB 1.233 39.202 38.000 -0.052 0.000 1.427 361 I HN 0.227 nan 8.210 nan 0.000 0.537 362 S N 4.870 120.551 115.700 -0.033 0.000 2.523 362 S HA 0.256 4.725 4.470 -0.000 0.000 0.275 362 S C 0.924 175.520 174.600 -0.006 0.000 1.281 362 S CA -0.486 57.711 58.200 -0.005 0.000 1.050 362 S CB 1.654 64.860 63.200 0.011 0.000 0.937 362 S HN 0.757 nan 8.310 nan 0.000 0.492 363 A N 3.449 126.276 122.820 0.011 0.000 1.873 363 A HA 0.242 4.562 4.320 -0.000 0.000 0.215 363 A C 0.626 178.195 177.584 -0.025 0.000 1.186 363 A CA 0.899 52.944 52.037 0.014 0.000 0.616 363 A CB -0.029 19.018 19.000 0.078 0.000 0.823 363 A HN 0.660 nan 8.150 nan 0.000 0.442 364 V N -1.382 118.523 119.914 -0.015 0.000 2.697 364 V HA 0.286 4.406 4.120 -0.000 0.000 0.300 364 V C -1.246 174.886 176.094 0.064 0.000 1.115 364 V CA -0.830 61.453 62.300 -0.027 0.000 0.912 364 V CB 1.127 32.899 31.823 -0.085 0.000 1.024 364 V HN 0.347 nan 8.190 nan 0.000 0.431 365 C N 4.550 123.913 119.300 0.106 0.000 2.281 365 C HA 0.812 5.272 4.460 -0.000 0.000 0.323 365 C C 0.914 176.013 174.990 0.181 0.000 1.270 365 C CA -0.116 58.979 59.018 0.129 0.000 1.559 365 C CB -0.339 27.446 27.740 0.075 0.000 2.239 365 C HN 1.127 nan 8.230 nan 0.000 0.488 366 G N 4.937 113.834 108.800 0.160 0.000 2.329 366 G HA2 0.526 4.486 3.960 -0.000 0.000 0.309 366 G HA3 0.526 4.486 3.960 -0.000 0.000 0.309 366 G C -0.661 174.102 174.900 -0.227 0.000 1.110 366 G CA -0.100 44.974 45.100 -0.043 0.000 0.923 366 G HN 0.888 nan 8.290 nan 0.000 0.430 367 C N 3.668 122.714 119.300 -0.424 0.000 2.344 367 C HA 0.601 5.061 4.460 -0.000 0.000 0.326 367 C C -0.396 174.415 174.990 -0.299 0.000 1.201 367 C CA -0.671 58.168 59.018 -0.298 0.000 1.410 367 C CB -0.273 27.346 27.740 -0.202 0.000 2.070 367 C HN 0.609 nan 8.230 nan 0.000 0.445 368 L N 4.172 125.260 121.223 -0.224 0.000 2.365 368 L HA 0.636 4.976 4.340 -0.000 0.000 0.273 368 L C -0.184 176.644 176.870 -0.070 0.000 1.000 368 L CA -0.018 54.678 54.840 -0.241 0.000 0.819 368 L CB 1.277 43.045 42.059 -0.484 0.000 1.284 368 L HN 0.535 nan 8.230 nan 0.000 0.418 369 N N 3.054 121.674 118.700 -0.134 0.000 2.594 369 N HA 0.446 5.186 4.740 -0.000 0.000 0.280 369 N C -1.915 173.589 175.510 -0.011 0.000 1.156 369 N CA -0.200 52.860 53.050 0.016 0.000 0.831 369 N CB 0.909 39.399 38.487 0.005 0.000 1.379 369 N HN 0.500 nan 8.380 nan 0.000 0.536 370 L N 2.335 123.605 121.223 0.078 0.000 2.322 370 L HA 0.552 4.891 4.340 -0.000 0.000 0.281 370 L C 0.046 176.902 176.870 -0.024 0.000 1.014 370 L CA -0.704 54.141 54.840 0.008 0.000 0.815 370 L CB 1.856 43.925 42.059 0.017 0.000 1.247 370 L HN 0.435 nan 8.230 nan 0.000 0.421 371 T N 2.820 117.347 114.554 -0.045 0.000 2.837 371 T HA 0.607 4.957 4.350 -0.000 0.000 0.285 371 T C -0.137 174.507 174.700 -0.093 0.000 0.984 371 T CA -0.633 61.434 62.100 -0.056 0.000 1.049 371 T CB 1.484 70.335 68.868 -0.028 0.000 0.947 371 T HN 0.288 nan 8.240 nan 0.000 0.472 372 L N 2.288 123.448 121.223 -0.106 0.000 2.329 372 L HA 0.571 4.911 4.340 -0.000 0.000 0.279 372 L C 0.173 177.009 176.870 -0.057 0.000 1.014 372 L CA -1.208 53.566 54.840 -0.109 0.000 0.814 372 L CB 1.756 43.719 42.059 -0.159 0.000 1.257 372 L HN 0.460 nan 8.230 nan 0.000 0.424 373 K N 2.459 122.836 120.400 -0.038 0.000 2.291 373 K HA 0.360 4.680 4.320 -0.000 0.000 0.242 373 K C 0.155 176.748 176.600 -0.012 0.000 1.098 373 K CA -0.326 55.949 56.287 -0.020 0.000 1.036 373 K CB 0.336 32.829 32.500 -0.011 0.000 1.655 373 K HN 0.681 nan 8.250 nan 0.000 0.432 374 G N 2.859 111.650 108.800 -0.015 0.000 2.656 374 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.318 374 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.318 374 G C 0.538 175.447 174.900 0.015 0.000 0.077 374 G CA 1.099 46.198 45.100 -0.002 0.000 1.197 374 G HN 1.496 nan 8.290 nan 0.000 0.570 375 S N 0.385 116.103 115.700 0.031 0.000 2.749 375 S HA -0.293 4.177 4.470 -0.000 0.000 0.265 375 S C 0.834 175.485 174.600 0.086 0.000 1.307 375 S CA 2.697 60.943 58.200 0.076 0.000 1.452 375 S CB -1.037 62.202 63.200 0.064 0.000 1.834 375 S HN 1.269 nan 8.310 nan 0.000 0.691 376 K N 0.544 120.970 120.400 0.043 0.000 2.207 376 K HA 0.609 4.929 4.320 -0.000 0.000 0.255 376 K C -0.314 176.297 176.600 0.019 0.000 0.941 376 K CA -0.744 55.567 56.287 0.041 0.000 0.825 376 K CB 1.050 33.564 32.500 0.024 0.000 1.119 376 K HN 0.417 nan 8.250 nan 0.000 0.430 377 I N 4.583 125.175 120.570 0.038 0.000 2.278 377 I HA -0.025 4.144 4.170 -0.000 0.000 0.296 377 I C 1.405 177.519 176.117 -0.005 0.000 1.121 377 I CA -0.130 61.181 61.300 0.020 0.000 1.267 377 I CB 0.569 38.612 38.000 0.072 0.000 1.447 377 I HN 0.618 nan 8.210 nan 0.000 0.509 378 E N 3.841 124.028 120.200 -0.022 0.000 1.998 378 E HA -0.040 4.310 4.350 -0.000 0.000 0.195 378 E C 0.554 177.144 176.600 -0.017 0.000 0.994 378 E CA 1.246 57.635 56.400 -0.019 0.000 0.835 378 E CB 0.141 29.828 29.700 -0.022 0.000 0.786 378 E HN 0.527 nan 8.360 nan 0.000 0.467 379 T N -0.772 113.770 114.554 -0.020 0.000 2.912 379 T HA 0.746 5.096 4.350 -0.000 0.000 0.288 379 T C -0.608 174.080 174.700 -0.019 0.000 1.030 379 T CA -0.737 61.354 62.100 -0.015 0.000 1.020 379 T CB 2.109 70.971 68.868 -0.009 0.000 1.056 379 T HN 0.235 nan 8.240 nan 0.000 0.480 380 A N 2.130 124.940 122.820 -0.017 0.000 2.530 380 A HA 0.612 4.932 4.320 -0.000 0.000 0.279 380 A C -0.431 177.147 177.584 -0.009 0.000 1.109 380 A CA -0.828 51.196 52.037 -0.022 0.000 0.763 380 A CB 0.891 19.872 19.000 -0.033 0.000 1.257 380 A HN 0.592 nan 8.150 nan 0.000 0.424 381 R N 2.435 122.925 120.500 -0.017 0.000 2.215 381 R HA 0.563 4.903 4.340 -0.000 0.000 0.336 381 R C -1.225 175.056 176.300 -0.031 0.000 0.996 381 R CA -0.132 55.963 56.100 -0.008 0.000 0.847 381 R CB 0.772 31.067 30.300 -0.008 0.000 1.127 381 R HN 0.695 nan 8.270 nan 0.000 0.465 382 I N 2.746 123.317 120.570 0.002 0.000 2.517 382 I HA 0.312 4.482 4.170 -0.000 0.000 0.280 382 I C -0.365 175.735 176.117 -0.028 0.000 1.061 382 I CA -0.552 60.728 61.300 -0.032 0.000 1.091 382 I CB 1.842 39.902 38.000 0.100 0.000 1.205 382 I HN 0.505 nan 8.210 nan 0.000 0.459 383 A N 6.052 128.773 122.820 -0.166 0.000 2.330 383 A HA 0.960 5.279 4.320 -0.000 0.000 0.329 383 A C -1.345 176.021 177.584 -0.363 0.000 1.135 383 A CA -0.352 51.629 52.037 -0.093 0.000 0.817 383 A CB 1.281 20.264 19.000 -0.028 0.000 1.269 383 A HN 0.523 nan 8.150 nan 0.000 0.469 384 F N -0.466 119.509 119.950 0.041 0.000 2.591 384 F HA 0.576 5.103 4.527 -0.000 0.000 0.309 384 F C 0.724 176.462 175.800 -0.103 0.000 1.098 384 F CA -0.303 57.651 58.000 -0.078 0.000 0.937 384 F CB 2.632 41.472 39.000 -0.266 0.000 1.250 384 F HN 0.806 nan 8.300 nan 0.000 0.447 385 G N 0.038 108.901 108.800 0.105 0.000 2.410 385 G HA2 0.460 4.420 3.960 -0.000 0.000 0.330 385 G HA3 0.460 4.420 3.960 -0.000 0.000 0.330 385 G C 0.680 175.561 174.900 -0.031 0.000 1.142 385 G CA -0.238 44.869 45.100 0.012 0.000 0.902 385 G HN 1.348 nan 8.290 nan 0.000 0.491 386 G N 0.576 109.334 108.800 -0.070 0.000 2.180 386 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.263 386 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.263 386 G C 1.004 175.798 174.900 -0.177 0.000 0.989 386 G CA 0.910 45.946 45.100 -0.106 0.000 0.692 386 G HN 0.499 nan 8.290 nan 0.000 0.526 387 M N -0.215 119.221 119.600 -0.273 0.000 2.383 387 M HA 0.630 5.110 4.480 -0.000 0.000 0.247 387 M C 0.900 177.067 176.300 -0.222 0.000 1.117 387 M CA 0.696 55.733 55.300 -0.439 0.000 0.995 387 M CB -0.357 31.573 32.600 -1.117 0.000 1.480 387 M HN 1.115 nan 8.290 nan 0.000 0.485 388 A N -1.554 121.205 122.820 -0.103 0.000 2.483 388 A HA 0.629 4.948 4.320 -0.000 0.000 0.294 388 A C 0.795 178.353 177.584 -0.044 0.000 1.077 388 A CA -0.136 51.900 52.037 -0.002 0.000 0.633 388 A CB -0.602 18.492 19.000 0.157 0.000 1.318 388 A HN 0.213 nan 8.150 nan 0.000 0.455 389 G N -1.090 107.695 108.800 -0.024 0.000 2.586 389 G HA2 0.355 4.315 3.960 -0.000 0.000 0.215 389 G HA3 0.355 4.315 3.960 -0.000 0.000 0.215 389 G C 0.518 175.461 174.900 0.072 0.000 1.128 389 G CA 1.664 46.738 45.100 -0.043 0.000 0.774 389 G HN 1.707 nan 8.290 nan 0.000 0.543 390 V N -0.843 119.106 119.914 0.058 0.000 3.216 390 V HA 0.577 4.697 4.120 -0.000 0.000 0.302 390 V C -2.558 173.525 176.094 -0.018 0.000 1.286 390 V CA -2.017 60.307 62.300 0.039 0.000 1.048 390 V CB 2.723 34.617 31.823 0.118 0.000 1.081 390 V HN -0.064 nan 8.190 nan 0.000 0.442 391 P HA 0.502 nan 4.420 nan 0.000 0.275 391 P C -1.888 175.435 177.300 0.039 0.000 1.228 391 P CA -0.183 62.847 63.100 -0.117 0.000 0.786 391 P CB 0.414 31.904 31.700 -0.350 0.000 0.927 392 K N 0.169 120.671 120.400 0.170 0.000 2.622 392 K HA 0.418 4.738 4.320 -0.000 0.000 0.273 392 K C -0.878 175.884 176.600 0.271 0.000 0.957 392 K CA -1.117 55.299 56.287 0.214 0.000 0.861 392 K CB 1.268 33.904 32.500 0.226 0.000 1.405 392 K HN 0.161 nan 8.250 nan 0.000 0.406 393 R N 0.861 121.469 120.500 0.179 0.000 2.707 393 R HA 0.412 4.752 4.340 -0.000 0.000 0.270 393 R C -0.130 176.268 176.300 0.162 0.000 1.083 393 R CA -0.214 55.989 56.100 0.172 0.000 1.182 393 R CB 0.781 31.143 30.300 0.104 0.000 1.084 393 R HN 0.715 nan 8.270 nan 0.000 0.528 394 A N 1.414 124.355 122.820 0.203 0.000 3.173 394 A HA 0.407 4.727 4.320 -0.000 0.000 0.304 394 A C 1.176 178.813 177.584 0.089 0.000 1.318 394 A CA -0.014 52.074 52.037 0.085 0.000 1.069 394 A CB 0.012 19.220 19.000 0.347 0.000 1.147 394 A HN 0.886 nan 8.150 nan 0.000 0.547 395 A N 1.757 124.582 122.820 0.008 0.000 1.879 395 A HA -0.129 4.191 4.320 -0.000 0.000 0.222 395 A C 2.510 180.113 177.584 0.033 0.000 1.368 395 A CA 2.778 54.825 52.037 0.017 0.000 0.707 395 A CB -1.249 17.743 19.000 -0.014 0.000 0.846 395 A HN 1.696 nan 8.150 nan 0.000 0.468 396 A N -2.200 120.628 122.820 0.014 0.000 1.997 396 A HA -0.121 4.199 4.320 -0.000 0.000 0.221 396 A C 2.063 179.705 177.584 0.098 0.000 1.172 396 A CA 2.087 54.146 52.037 0.036 0.000 0.645 396 A CB -0.709 18.304 19.000 0.022 0.000 0.813 396 A HN 0.766 nan 8.150 nan 0.000 0.454 397 F N 0.501 120.448 119.950 -0.006 0.000 2.084 397 F HA -0.065 4.462 4.527 -0.000 0.000 0.296 397 F C 2.235 178.053 175.800 0.031 0.000 1.111 397 F CA 1.845 59.864 58.000 0.031 0.000 1.224 397 F CB -0.518 38.532 39.000 0.083 0.000 0.991 397 F HN 0.365 nan 8.300 nan 0.000 0.471 398 E N 0.240 120.493 120.200 0.089 0.000 2.021 398 E HA -0.303 4.047 4.350 -0.000 0.000 0.200 398 E C 2.342 178.890 176.600 -0.087 0.000 1.015 398 E CA 1.339 57.731 56.400 -0.013 0.000 0.824 398 E CB -0.650 29.076 29.700 0.044 0.000 0.762 398 E HN 0.452 nan 8.360 nan 0.000 0.454 399 A N 1.731 124.526 122.820 -0.042 0.000 1.852 399 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 399 A C 2.419 179.956 177.584 -0.079 0.000 1.215 399 A CA 2.384 54.395 52.037 -0.045 0.000 0.641 399 A CB -1.208 17.779 19.000 -0.022 0.000 0.838 399 A HN 0.358 nan 8.150 nan 0.000 0.450 400 A N -2.137 120.625 122.820 -0.096 0.000 2.298 400 A HA 0.060 4.380 4.320 -0.000 0.000 0.215 400 A C 1.793 179.272 177.584 -0.176 0.000 1.193 400 A CA 1.703 53.672 52.037 -0.115 0.000 0.697 400 A CB -0.408 18.530 19.000 -0.103 0.000 0.774 400 A HN 0.473 nan 8.150 nan 0.000 0.492 401 L N -1.073 120.026 121.223 -0.208 0.000 2.500 401 L HA 0.370 4.709 4.340 -0.000 0.000 0.219 401 L C 0.806 177.621 176.870 -0.091 0.000 1.057 401 L CA 0.265 54.979 54.840 -0.209 0.000 0.854 401 L CB -0.082 41.774 42.059 -0.338 0.000 1.078 401 L HN 0.317 nan 8.230 nan 0.000 0.480 402 I N 0.412 120.940 120.570 -0.071 0.000 2.919 402 I HA 0.063 4.233 4.170 -0.000 0.000 0.303 402 I C 1.635 177.739 176.117 -0.020 0.000 1.221 402 I CA 1.237 62.516 61.300 -0.035 0.000 1.444 402 I CB -0.322 37.660 38.000 -0.029 0.000 1.331 402 I HN 0.521 nan 8.210 nan 0.000 0.572 403 G N 3.881 112.679 108.800 -0.004 0.000 2.284 403 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.247 403 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.247 403 G C 0.468 175.375 174.900 0.011 0.000 1.012 403 G CA -0.323 44.779 45.100 0.002 0.000 0.618 403 G HN 0.571 nan 8.290 nan 0.000 0.521 404 Q N 0.990 120.795 119.800 0.009 0.000 2.471 404 Q HA 0.325 4.665 4.340 -0.000 0.000 0.223 404 Q C -0.245 175.788 176.000 0.055 0.000 1.045 404 Q CA -0.124 55.691 55.803 0.019 0.000 0.956 404 Q CB 0.324 29.061 28.738 -0.001 0.000 1.249 404 Q HN 0.370 nan 8.270 nan 0.000 0.549 405 D N 0.669 121.104 120.400 0.057 0.000 2.350 405 D HA 0.065 4.705 4.640 -0.000 0.000 0.249 405 D C -0.733 175.653 176.300 0.143 0.000 1.119 405 D CA -0.044 54.011 54.000 0.092 0.000 0.886 405 D CB 0.213 41.049 40.800 0.060 0.000 1.195 405 D HN 0.260 nan 8.370 nan 0.000 0.437 406 F N 4.174 124.140 119.950 0.027 0.000 2.626 406 F HA 0.218 4.745 4.527 -0.000 0.000 0.353 406 F C 0.451 176.284 175.800 0.055 0.000 1.230 406 F CA -0.127 57.902 58.000 0.048 0.000 1.298 406 F CB -0.277 38.760 39.000 0.062 0.000 1.670 406 F HN 0.072 nan 8.300 nan 0.000 0.633 407 R N 1.771 122.172 120.500 -0.165 0.000 2.912 407 R HA 0.203 4.543 4.340 -0.000 0.000 0.262 407 R C 1.182 177.359 176.300 -0.204 0.000 1.057 407 R CA -0.582 55.428 56.100 -0.150 0.000 0.981 407 R CB 1.631 31.908 30.300 -0.040 0.000 1.201 407 R HN 0.516 nan 8.270 nan 0.000 0.484 408 E N 0.777 120.895 120.200 -0.138 0.000 2.028 408 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 408 E C 0.728 177.299 176.600 -0.048 0.000 0.988 408 E CA 2.249 58.590 56.400 -0.097 0.000 0.799 408 E CB -0.030 29.636 29.700 -0.056 0.000 0.755 408 E HN 0.648 nan 8.360 nan 0.000 0.447 409 D N 0.693 121.074 120.400 -0.030 0.000 2.133 409 D HA -0.280 4.359 4.640 -0.000 0.000 0.195 409 D C 2.151 178.449 176.300 -0.003 0.000 0.997 409 D CA 2.368 56.363 54.000 -0.009 0.000 0.840 409 D CB -1.520 39.278 40.800 -0.004 0.000 0.947 409 D HN 0.482 nan 8.370 nan 0.000 0.452 410 T N -0.179 114.365 114.554 -0.016 0.000 2.652 410 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 410 T C 2.165 176.866 174.700 0.002 0.000 1.039 410 T CA 1.419 63.512 62.100 -0.010 0.000 1.153 410 T CB -0.609 68.250 68.868 -0.015 0.000 0.863 410 T HN 0.133 nan 8.240 nan 0.000 0.428 411 I N 2.752 123.322 120.570 0.000 0.000 2.163 411 I HA -0.139 4.031 4.170 -0.000 0.000 0.243 411 I C 3.298 179.492 176.117 0.128 0.000 1.085 411 I CA 1.446 62.793 61.300 0.079 0.000 1.347 411 I CB -1.887 36.166 38.000 0.088 0.000 1.044 411 I HN 0.421 nan 8.210 nan 0.000 0.408 412 A N 1.380 124.243 122.820 0.071 0.000 1.896 412 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 412 A C 2.543 180.174 177.584 0.079 0.000 1.206 412 A CA 2.820 54.897 52.037 0.067 0.000 0.647 412 A CB -0.999 18.022 19.000 0.034 0.000 0.828 412 A HN 0.479 nan 8.150 nan 0.000 0.455 413 A N -1.068 121.788 122.820 0.061 0.000 2.067 413 A HA 0.275 4.595 4.320 -0.000 0.000 0.219 413 A C 2.257 179.891 177.584 0.083 0.000 1.158 413 A CA 1.830 53.900 52.037 0.055 0.000 0.661 413 A CB -0.638 18.381 19.000 0.031 0.000 0.801 413 A HN 1.170 nan 8.150 nan 0.000 0.452 414 A N -0.542 122.355 122.820 0.129 0.000 2.147 414 A HA 0.310 4.630 4.320 -0.000 0.000 0.211 414 A C 1.870 179.684 177.584 0.383 0.000 1.160 414 A CA 0.426 52.575 52.037 0.187 0.000 0.781 414 A CB -0.428 18.598 19.000 0.044 0.000 0.842 414 A HN 0.429 nan 8.150 nan 0.000 0.475 415 L N -0.150 121.270 121.223 0.328 0.000 2.011 415 L HA -0.240 4.100 4.340 -0.000 0.000 0.225 415 L C -0.385 176.550 176.870 0.109 0.000 1.084 415 L CA 2.149 57.103 54.840 0.190 0.000 0.791 415 L CB -2.038 40.069 42.059 0.080 0.000 0.898 415 L HN 0.199 nan 8.230 nan 0.000 0.440 416 P HA -0.226 nan 4.420 nan 0.000 0.218 416 P C 1.920 179.264 177.300 0.074 0.000 1.150 416 P CA 1.497 64.633 63.100 0.060 0.000 0.841 416 P CB -0.058 31.675 31.700 0.055 0.000 0.784 417 L N -1.763 119.546 121.223 0.144 0.000 2.081 417 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 417 L C 2.453 179.382 176.870 0.098 0.000 1.080 417 L CA 1.336 56.266 54.840 0.149 0.000 0.754 417 L CB -0.979 41.234 42.059 0.256 0.000 0.893 417 L HN 0.003 nan 8.230 nan 0.000 0.433 418 L N -0.410 120.852 121.223 0.066 0.000 2.043 418 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 418 L C 2.754 179.645 176.870 0.035 0.000 1.075 418 L CA 1.322 56.163 54.840 0.002 0.000 0.752 418 L CB -0.706 41.271 42.059 -0.136 0.000 0.891 418 L HN 0.304 nan 8.230 nan 0.000 0.432 419 A N -1.133 121.695 122.820 0.014 0.000 2.178 419 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 419 A C 2.144 179.734 177.584 0.009 0.000 1.157 419 A CA 1.475 53.521 52.037 0.014 0.000 0.689 419 A CB -0.273 18.728 19.000 0.003 0.000 0.787 419 A HN 0.559 nan 8.150 nan 0.000 0.465 420 Q N -1.347 118.449 119.800 -0.006 0.000 2.324 420 Q HA -0.037 4.303 4.340 -0.000 0.000 0.207 420 Q C 1.109 177.051 176.000 -0.098 0.000 0.928 420 Q CA 0.550 56.335 55.803 -0.030 0.000 0.890 420 Q CB 0.096 28.827 28.738 -0.013 0.000 1.001 420 Q HN 0.543 nan 8.270 nan 0.000 0.517 421 D N -0.223 120.072 120.400 -0.175 0.000 2.178 421 D HA -0.051 4.589 4.640 -0.000 0.000 0.201 421 D C -0.191 175.673 176.300 -0.726 0.000 0.980 421 D CA 1.185 54.899 54.000 -0.478 0.000 0.842 421 D CB 0.321 40.744 40.800 -0.628 0.000 0.948 421 D HN 0.022 nan 8.370 nan 0.000 0.472 422 F N -1.489 118.430 119.950 -0.051 0.000 2.613 422 F HA 0.293 4.820 4.527 -0.000 0.000 0.310 422 F C -0.019 175.734 175.800 -0.078 0.000 1.085 422 F CA -0.871 57.084 58.000 -0.076 0.000 0.945 422 F CB 2.373 41.287 39.000 -0.142 0.000 1.298 422 F HN -0.540 nan 8.300 nan 0.000 0.455 423 T N 2.413 117.062 114.554 0.159 0.000 3.209 423 T HA 0.357 4.707 4.350 -0.000 0.000 0.366 423 T C -2.571 172.136 174.700 0.012 0.000 1.293 423 T CA -1.086 61.046 62.100 0.054 0.000 1.417 423 T CB 0.540 69.429 68.868 0.035 0.000 1.013 423 T HN 0.140 nan 8.240 nan 0.000 0.572 424 P HA 0.427 nan 4.420 nan 0.000 0.274 424 P C -0.083 177.181 177.300 -0.060 0.000 1.256 424 P CA -0.797 62.255 63.100 -0.080 0.000 0.795 424 P CB 0.702 32.323 31.700 -0.131 0.000 1.038 425 L N -0.095 121.085 121.223 -0.072 0.000 2.543 425 L HA 0.399 4.739 4.340 -0.000 0.000 0.231 425 L C 0.369 177.212 176.870 -0.044 0.000 1.194 425 L CA 0.431 55.236 54.840 -0.059 0.000 0.823 425 L CB 0.572 42.585 42.059 -0.078 0.000 1.374 425 L HN 0.297 nan 8.230 nan 0.000 0.507 426 S N -0.196 115.483 115.700 -0.035 0.000 2.532 426 S HA 0.664 5.134 4.470 -0.000 0.000 0.299 426 S C -1.504 173.081 174.600 -0.026 0.000 1.105 426 S CA -0.688 57.498 58.200 -0.024 0.000 1.018 426 S CB 1.417 64.606 63.200 -0.017 0.000 1.021 426 S HN 0.677 nan 8.310 nan 0.000 0.483 427 D N 1.416 121.802 120.400 -0.022 0.000 2.838 427 D HA 0.159 4.799 4.640 -0.000 0.000 0.334 427 D C 1.198 177.484 176.300 -0.023 0.000 1.315 427 D CA -0.756 53.230 54.000 -0.024 0.000 0.917 427 D CB -0.303 40.479 40.800 -0.029 0.000 1.435 427 D HN 0.379 nan 8.370 nan 0.000 0.517 428 M N 0.174 119.761 119.600 -0.023 0.000 2.195 428 M HA -0.062 4.418 4.480 -0.000 0.000 0.260 428 M C 1.289 177.570 176.300 -0.031 0.000 1.066 428 M CA 1.705 56.990 55.300 -0.026 0.000 1.089 428 M CB -1.120 31.467 32.600 -0.021 0.000 1.377 428 M HN 0.457 nan 8.290 nan 0.000 0.411 429 R N 1.251 121.736 120.500 -0.025 0.000 2.148 429 R HA 0.327 4.667 4.340 -0.000 0.000 0.227 429 R C 0.600 176.889 176.300 -0.019 0.000 1.103 429 R CA 1.105 57.191 56.100 -0.024 0.000 0.983 429 R CB -0.018 30.274 30.300 -0.013 0.000 0.874 429 R HN 0.692 nan 8.270 nan 0.000 0.451 430 A N -1.083 121.734 122.820 -0.004 0.000 2.522 430 A HA 0.349 4.669 4.320 -0.000 0.000 0.294 430 A C -0.967 176.642 177.584 0.041 0.000 1.001 430 A CA -0.611 51.438 52.037 0.020 0.000 0.642 430 A CB 0.278 19.388 19.000 0.184 0.000 1.326 430 A HN 0.114 nan 8.150 nan 0.000 0.435 431 S N 0.747 116.479 115.700 0.053 0.000 2.617 431 S HA 0.611 5.081 4.470 -0.000 0.000 0.269 431 S C 1.388 176.024 174.600 0.061 0.000 1.292 431 S CA 0.309 58.534 58.200 0.041 0.000 1.010 431 S CB 1.418 64.639 63.200 0.034 0.000 0.944 431 S HN 2.275 nan 8.310 nan 0.000 0.536 432 A N 2.932 125.759 122.820 0.013 0.000 1.873 432 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 432 A C 2.489 180.068 177.584 -0.009 0.000 1.193 432 A CA 2.261 54.289 52.037 -0.015 0.000 0.629 432 A CB -1.870 17.115 19.000 -0.024 0.000 0.826 432 A HN 1.533 nan 8.150 nan 0.000 0.447 433 A N -1.245 121.583 122.820 0.013 0.000 1.881 433 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 433 A C 2.187 179.781 177.584 0.017 0.000 1.215 433 A CA 2.199 54.243 52.037 0.012 0.000 0.648 433 A CB -1.165 17.853 19.000 0.030 0.000 0.832 433 A HN 0.917 nan 8.150 nan 0.000 0.455 434 Y N 0.130 120.394 120.300 -0.060 0.000 2.097 434 Y HA -0.238 4.312 4.550 -0.000 0.000 0.282 434 Y C 2.567 178.416 175.900 -0.084 0.000 1.152 434 Y CA 2.316 60.378 58.100 -0.064 0.000 1.136 434 Y CB -0.457 37.969 38.460 -0.057 0.000 0.975 434 Y HN 0.257 nan 8.280 nan 0.000 0.498 435 R N -0.768 119.638 120.500 -0.157 0.000 2.139 435 R HA -0.242 4.098 4.340 -0.000 0.000 0.243 435 R C 2.181 178.287 176.300 -0.325 0.000 1.145 435 R CA 1.814 57.750 56.100 -0.274 0.000 0.976 435 R CB -0.333 29.873 30.300 -0.157 0.000 0.866 435 R HN 0.445 nan 8.270 nan 0.000 0.449 436 M N 0.825 120.283 119.600 -0.237 0.000 2.074 436 M HA -0.163 4.316 4.480 -0.000 0.000 0.259 436 M C 1.770 177.927 176.300 -0.239 0.000 1.079 436 M CA 1.713 56.878 55.300 -0.226 0.000 1.119 436 M CB -0.756 31.764 32.600 -0.133 0.000 1.297 436 M HN -0.014 nan 8.290 nan 0.000 0.416 437 N N 0.144 118.732 118.700 -0.187 0.000 2.396 437 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 437 N C 1.275 176.645 175.510 -0.233 0.000 1.015 437 N CA 1.555 54.506 53.050 -0.164 0.000 0.893 437 N CB -0.040 38.384 38.487 -0.105 0.000 0.956 437 N HN 0.525 nan 8.380 nan 0.000 0.445 438 A N 0.749 123.354 122.820 -0.360 0.000 1.835 438 A HA 0.192 4.511 4.320 -0.000 0.000 0.213 438 A C 2.468 179.908 177.584 -0.240 0.000 1.210 438 A CA 1.585 53.391 52.037 -0.384 0.000 0.605 438 A CB -1.260 17.418 19.000 -0.537 0.000 0.860 438 A HN 0.339 nan 8.150 nan 0.000 0.447 439 A N -0.308 122.327 122.820 -0.308 0.000 1.909 439 A HA -0.366 3.954 4.320 -0.000 0.000 0.221 439 A C 2.123 179.610 177.584 -0.161 0.000 1.223 439 A CA 2.343 54.179 52.037 -0.335 0.000 0.658 439 A CB -0.984 17.569 19.000 -0.747 0.000 0.831 439 A HN 0.696 nan 8.150 nan 0.000 0.462 440 Q N -0.969 118.712 119.800 -0.197 0.000 2.030 440 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 440 Q C 2.475 178.436 176.000 -0.064 0.000 0.986 440 Q CA 1.583 57.300 55.803 -0.143 0.000 0.843 440 Q CB -0.468 28.200 28.738 -0.116 0.000 0.904 440 Q HN 0.714 nan 8.270 nan 0.000 0.420 441 A N 0.927 123.704 122.820 -0.072 0.000 1.940 441 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 441 A C 2.084 179.666 177.584 -0.003 0.000 1.176 441 A CA 1.606 53.618 52.037 -0.042 0.000 0.631 441 A CB -0.603 18.355 19.000 -0.071 0.000 0.814 441 A HN 0.331 nan 8.150 nan 0.000 0.446 442 M N -0.695 118.927 119.600 0.038 0.000 2.149 442 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 442 M C 2.516 178.959 176.300 0.238 0.000 1.064 442 M CA 1.488 56.871 55.300 0.139 0.000 1.102 442 M CB -0.459 32.336 32.600 0.325 0.000 1.369 442 M HN 0.515 nan 8.290 nan 0.000 0.408 443 A N 0.452 123.386 122.820 0.190 0.000 1.898 443 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 443 A C 2.058 179.781 177.584 0.232 0.000 1.181 443 A CA 1.268 53.449 52.037 0.241 0.000 0.620 443 A CB -0.863 18.263 19.000 0.210 0.000 0.819 443 A HN 0.426 nan 8.150 nan 0.000 0.442 444 L N -0.526 120.777 121.223 0.133 0.000 2.079 444 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 444 L C 2.709 179.638 176.870 0.099 0.000 1.081 444 L CA 1.944 56.840 54.840 0.092 0.000 0.752 444 L CB -0.452 41.632 42.059 0.042 0.000 0.896 444 L HN 0.539 nan 8.230 nan 0.000 0.433 445 R N -0.694 119.860 120.500 0.090 0.000 2.070 445 R HA -0.269 4.071 4.340 -0.000 0.000 0.232 445 R C 2.476 178.896 176.300 0.200 0.000 1.138 445 R CA 1.920 58.042 56.100 0.037 0.000 0.936 445 R CB -0.803 29.362 30.300 -0.226 0.000 0.839 445 R HN 0.231 nan 8.270 nan 0.000 0.429 446 Y N 1.194 121.647 120.300 0.256 0.000 2.132 446 Y HA -0.341 4.209 4.550 -0.000 0.000 0.280 446 Y C 2.047 178.084 175.900 0.229 0.000 1.193 446 Y CA 2.320 60.609 58.100 0.315 0.000 1.157 446 Y CB -0.245 38.409 38.460 0.324 0.000 0.966 446 Y HN -0.014 nan 8.280 nan 0.000 0.511 447 V N 0.160 120.267 119.914 0.321 0.000 2.216 447 V HA -0.331 3.789 4.120 -0.000 0.000 0.243 447 V C 2.276 178.399 176.094 0.048 0.000 1.044 447 V CA 2.308 64.652 62.300 0.073 0.000 0.995 447 V CB -0.916 30.834 31.823 -0.121 0.000 0.633 447 V HN 0.280 nan 8.190 nan 0.000 0.446 448 R N -0.106 120.417 120.500 0.039 0.000 2.133 448 R HA -0.249 4.091 4.340 -0.000 0.000 0.247 448 R C 2.411 178.725 176.300 0.023 0.000 1.151 448 R CA 2.059 58.171 56.100 0.020 0.000 0.971 448 R CB -0.425 29.883 30.300 0.013 0.000 0.866 448 R HN 0.673 nan 8.270 nan 0.000 0.447 449 E N 0.897 121.113 120.200 0.027 0.000 2.017 449 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 449 E C 2.051 178.641 176.600 -0.017 0.000 0.997 449 E CA 1.025 57.431 56.400 0.010 0.000 0.804 449 E CB -0.028 29.698 29.700 0.043 0.000 0.757 449 E HN 0.273 nan 8.360 nan 0.000 0.448 450 L N 0.740 121.929 121.223 -0.057 0.000 2.137 450 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 450 L C 2.580 179.487 176.870 0.063 0.000 1.085 450 L CA 1.344 56.177 54.840 -0.011 0.000 0.760 450 L CB -0.470 41.637 42.059 0.080 0.000 0.893 450 L HN 0.180 nan 8.230 nan 0.000 0.434 451 S N -0.213 115.532 115.700 0.075 0.000 2.720 451 S HA 0.067 4.537 4.470 -0.000 0.000 0.222 451 S C 1.417 176.037 174.600 0.034 0.000 0.958 451 S CA 0.549 58.788 58.200 0.064 0.000 0.943 451 S CB -0.394 62.834 63.200 0.046 0.000 0.779 451 S HN 0.658 nan 8.310 nan 0.000 0.526 452 G N 0.809 109.623 108.800 0.022 0.000 2.153 452 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.252 452 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.252 452 G C -0.157 174.748 174.900 0.010 0.000 0.994 452 G CA 0.492 45.599 45.100 0.013 0.000 0.698 452 G HN 0.734 nan 8.290 nan 0.000 0.521 453 E N 0.260 120.466 120.200 0.011 0.000 2.345 453 E HA 0.670 5.020 4.350 -0.000 0.000 0.259 453 E C 0.698 177.301 176.600 0.005 0.000 1.117 453 E CA -0.193 56.211 56.400 0.007 0.000 0.913 453 E CB 0.774 30.478 29.700 0.007 0.000 1.057 453 E HN 0.750 nan 8.360 nan 0.000 0.432 454 A N 2.578 125.400 122.820 0.003 0.000 2.328 454 A HA 0.418 4.738 4.320 -0.000 0.000 0.284 454 A C 0.008 177.592 177.584 -0.001 0.000 1.160 454 A CA -0.519 51.519 52.037 0.001 0.000 0.818 454 A CB 1.257 20.258 19.000 0.000 0.000 1.087 454 A HN 0.480 nan 8.150 nan 0.000 0.504 455 V N 1.390 121.303 119.914 -0.003 0.000 3.283 455 V HA 0.265 4.385 4.120 -0.000 0.000 0.265 455 V C 0.875 176.958 176.094 -0.019 0.000 1.672 455 V CA 0.828 63.120 62.300 -0.013 0.000 1.020 455 V CB 0.059 31.871 31.823 -0.018 0.000 0.854 455 V HN 1.100 nan 8.190 nan 0.000 0.408 456 A N -0.118 122.698 122.820 -0.008 0.000 2.301 456 A HA 0.592 4.912 4.320 -0.000 0.000 0.312 456 A C 0.840 178.417 177.584 -0.010 0.000 1.182 456 A CA 0.120 52.154 52.037 -0.006 0.000 0.826 456 A CB 1.670 20.676 19.000 0.010 0.000 1.134 456 A HN 0.034 nan 8.150 nan 0.000 0.501 457 V N 2.737 122.653 119.914 0.003 0.000 2.871 457 V HA -0.099 4.021 4.120 -0.000 0.000 0.256 457 V C 1.880 177.921 176.094 -0.088 0.000 1.082 457 V CA 1.601 63.899 62.300 -0.002 0.000 1.105 457 V CB -0.566 31.305 31.823 0.081 0.000 0.713 457 V HN 0.811 nan 8.190 nan 0.000 0.473 458 L N -0.500 120.624 121.223 -0.165 0.000 2.551 458 L HA -0.001 4.339 4.340 -0.000 0.000 0.228 458 L C 1.833 178.626 176.870 -0.129 0.000 1.153 458 L CA 0.989 55.685 54.840 -0.239 0.000 0.851 458 L CB -0.201 41.660 42.059 -0.329 0.000 0.959 458 L HN 0.373 nan 8.230 nan 0.000 0.451 459 E N -0.820 119.334 120.200 -0.076 0.000 2.501 459 E HA 0.099 4.449 4.350 -0.000 0.000 0.201 459 E C -0.151 176.427 176.600 -0.036 0.000 1.016 459 E CA -0.214 56.157 56.400 -0.049 0.000 0.920 459 E CB 0.807 30.489 29.700 -0.030 0.000 1.023 459 E HN 0.137 nan 8.360 nan 0.000 0.474 460 V N 3.075 122.967 119.914 -0.037 0.000 2.455 460 V HA 0.107 4.227 4.120 -0.000 0.000 0.273 460 V C 0.300 176.380 176.094 -0.022 0.000 1.045 460 V CA -0.125 62.162 62.300 -0.022 0.000 0.976 460 V CB 0.473 32.288 31.823 -0.014 0.000 0.993 460 V HN 0.188 nan 8.190 nan 0.000 0.475 461 M N 5.195 124.785 119.600 -0.016 0.000 2.342 461 M HA 0.514 4.994 4.480 -0.000 0.000 0.332 461 M C -1.540 174.757 176.300 -0.006 0.000 1.166 461 M CA -2.180 53.112 55.300 -0.013 0.000 1.086 461 M CB -0.323 32.270 32.600 -0.011 0.000 1.541 461 M HN 0.410 nan 8.290 nan 0.000 0.462 462 P HA 0.000 nan 4.420 nan 0.000 0.216 462 P CA 0.000 63.101 63.100 0.002 0.000 0.800 462 P CB 0.000 31.703 31.700 0.005 0.000 0.726