REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2w3r_1_G DATA FIRST_RESID 1 DATA SEQUENCE MEIAFLLNGE TRRVRIEDPT QSLLEWLRAE GLTGTKEGCN EGDCGACTVM DATA SEQUENCE IRDAAGSRAV NACLMMLPQI AGKALRTIEG IAAPDGRLHP VQQAMIDHHG DATA SEQUENCE SQCGFCTPGF IVSMAAAHDR DRKDYDDLLA GNLCRCTGYA PILRAAEAAA DATA SEQUENCE GEPPADWLQA DAAFTLXXXX XXXXXXXXPA FLPETSDALA DWYLAHPEAT DATA SEQUENCE LIAGGTDVSL WVTKALRDLP EVAFLSHCKD LAQIRETPDG YGIGAGVTIA DATA SEQUENCE ALRAFAEGPH PALAGLLRRF ASEQVRQVAT IGGNIANGSP IGDGPPALIA DATA SEQUENCE MGASLTLRRG QERRRMPLED FFLEYRKQDR RPGEFVESVT LPKSAPGLRC DATA SEQUENCE YKLSKRFDQD ISAVCGCLNL TLKGSKIETA RIAFGGMAGV PKRAAAFEAA DATA SEQUENCE LIGQDFREDT IAAALPLLAQ DFTPLSDMRA SAAYRMNAAQ AMALRYVREL DATA SEQUENCE SGEAVAVLEV MP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 E N 5.193 125.382 120.200 -0.020 0.000 2.241 2 E HA 0.662 5.012 4.350 -0.000 0.000 0.263 2 E C -1.583 174.996 176.600 -0.036 0.000 0.882 2 E CA -0.678 55.711 56.400 -0.019 0.000 0.769 2 E CB 1.621 31.315 29.700 -0.010 0.000 1.185 2 E HN 0.651 nan 8.360 nan 0.000 0.415 3 I N 0.702 121.254 120.570 -0.031 0.000 2.982 3 I HA 0.951 5.120 4.170 -0.000 0.000 0.312 3 I C -0.809 175.315 176.117 0.012 0.000 1.041 3 I CA -0.828 60.464 61.300 -0.013 0.000 1.053 3 I CB 2.104 40.092 38.000 -0.022 0.000 1.248 3 I HN 0.474 nan 8.210 nan 0.000 0.471 4 A N 2.794 125.650 122.820 0.060 0.000 2.539 4 A HA 0.919 5.239 4.320 -0.000 0.000 0.296 4 A C -1.121 176.570 177.584 0.178 0.000 1.073 4 A CA -0.504 51.529 52.037 -0.006 0.000 0.700 4 A CB 1.305 20.311 19.000 0.011 0.000 1.296 4 A HN 0.990 nan 8.150 nan 0.000 0.405 5 F N -0.951 119.019 119.950 0.033 0.000 2.713 5 F HA 0.681 5.207 4.527 -0.000 0.000 0.311 5 F C -1.491 174.143 175.800 -0.276 0.000 1.141 5 F CA -1.192 56.746 58.000 -0.103 0.000 0.939 5 F CB 1.241 40.132 39.000 -0.181 0.000 1.325 5 F HN 0.408 nan 8.300 nan 0.000 0.453 6 L N 3.144 124.070 121.223 -0.495 0.000 2.302 6 L HA 0.523 4.863 4.340 -0.000 0.000 0.285 6 L C -0.951 175.868 176.870 -0.084 0.000 1.090 6 L CA -0.547 53.997 54.840 -0.493 0.000 0.866 6 L CB 0.461 41.945 42.059 -0.958 0.000 1.244 6 L HN 0.660 nan 8.230 nan 0.000 0.435 7 L N 5.643 126.894 121.223 0.047 0.000 2.260 7 L HA 0.414 4.754 4.340 -0.000 0.000 0.289 7 L C 0.392 177.314 176.870 0.086 0.000 1.057 7 L CA 0.276 55.217 54.840 0.168 0.000 0.811 7 L CB 0.106 42.351 42.059 0.309 0.000 1.184 7 L HN 0.683 nan 8.230 nan 0.000 0.429 8 N N 4.538 123.285 118.700 0.077 0.000 2.716 8 N HA -0.221 4.519 4.740 -0.000 0.000 0.250 8 N C 0.966 176.514 175.510 0.064 0.000 1.033 8 N CA 1.226 54.320 53.050 0.074 0.000 0.727 8 N CB -1.171 37.363 38.487 0.078 0.000 0.950 8 N HN 1.175 nan 8.380 nan 0.000 0.541 9 G N -0.949 107.875 108.800 0.040 0.000 2.148 9 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.254 9 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.254 9 G C -0.279 174.644 174.900 0.038 0.000 0.981 9 G CA 0.684 45.811 45.100 0.045 0.000 0.670 9 G HN 0.580 nan 8.290 nan 0.000 0.528 10 E N 0.638 120.850 120.200 0.019 0.000 2.246 10 E HA 0.433 4.783 4.350 -0.000 0.000 0.266 10 E C 0.236 176.829 176.600 -0.011 0.000 0.880 10 E CA -0.267 56.146 56.400 0.021 0.000 0.762 10 E CB 1.429 31.144 29.700 0.025 0.000 1.180 10 E HN 0.363 nan 8.360 nan 0.000 0.416 11 T N 1.013 115.581 114.554 0.024 0.000 2.853 11 T HA 0.315 4.665 4.350 -0.000 0.000 0.298 11 T C 0.035 174.682 174.700 -0.089 0.000 0.978 11 T CA -0.453 61.658 62.100 0.018 0.000 1.152 11 T CB 0.756 69.711 68.868 0.144 0.000 0.914 11 T HN 0.366 nan 8.240 nan 0.000 0.539 12 R N 2.129 122.467 120.500 -0.270 0.000 2.575 12 R HA 0.475 4.815 4.340 -0.000 0.000 0.293 12 R C -0.827 175.192 176.300 -0.468 0.000 0.983 12 R CA -0.705 55.185 56.100 -0.351 0.000 0.887 12 R CB 1.334 31.396 30.300 -0.397 0.000 1.184 12 R HN 0.755 nan 8.270 nan 0.000 0.445 13 R N 2.897 123.260 120.500 -0.228 0.000 2.346 13 R HA 0.567 4.907 4.340 -0.000 0.000 0.311 13 R C -0.865 175.386 176.300 -0.082 0.000 0.983 13 R CA -0.915 55.090 56.100 -0.159 0.000 0.880 13 R CB 1.866 32.124 30.300 -0.071 0.000 1.100 13 R HN 0.305 nan 8.270 nan 0.000 0.453 14 V N 2.969 122.851 119.914 -0.053 0.000 2.656 14 V HA 0.399 4.519 4.120 -0.000 0.000 0.307 14 V C 0.033 176.154 176.094 0.045 0.000 1.051 14 V CA -0.960 61.374 62.300 0.057 0.000 0.893 14 V CB 2.066 33.935 31.823 0.077 0.000 0.999 14 V HN 0.667 nan 8.190 nan 0.000 0.426 15 R N 3.672 124.219 120.500 0.077 0.000 2.391 15 R HA 0.481 4.821 4.340 -0.000 0.000 0.310 15 R C -0.580 175.756 176.300 0.061 0.000 1.174 15 R CA -0.391 55.742 56.100 0.055 0.000 1.118 15 R CB 0.255 30.589 30.300 0.057 0.000 1.134 15 R HN 0.678 nan 8.270 nan 0.000 0.524 16 I N 3.946 124.533 120.570 0.029 0.000 2.581 16 I HA -0.080 4.090 4.170 -0.000 0.000 0.285 16 I C 1.010 177.153 176.117 0.043 0.000 1.129 16 I CA 0.866 62.181 61.300 0.025 0.000 1.397 16 I CB 0.823 38.809 38.000 -0.022 0.000 1.399 16 I HN 0.675 nan 8.210 nan 0.000 0.537 17 E N 2.878 123.116 120.200 0.063 0.000 2.414 17 E HA 0.007 4.357 4.350 -0.000 0.000 0.208 17 E C -0.271 176.373 176.600 0.074 0.000 0.820 17 E CA 0.041 56.480 56.400 0.066 0.000 1.143 17 E CB 0.613 30.354 29.700 0.067 0.000 1.150 17 E HN 0.527 nan 8.360 nan 0.000 0.540 18 D N 1.716 122.165 120.400 0.083 0.000 2.485 18 D HA 0.090 4.730 4.640 -0.000 0.000 0.229 18 D C -1.731 174.625 176.300 0.093 0.000 1.101 18 D CA -2.345 51.709 54.000 0.090 0.000 0.906 18 D CB 1.259 42.117 40.800 0.096 0.000 1.019 18 D HN -0.114 nan 8.370 nan 0.000 0.516 19 P HA -0.060 nan 4.420 nan 0.000 0.230 19 P C 1.052 178.470 177.300 0.197 0.000 1.158 19 P CA 0.582 63.770 63.100 0.145 0.000 0.769 19 P CB 0.432 32.249 31.700 0.194 0.000 0.807 20 T N -1.546 113.099 114.554 0.151 0.000 3.044 20 T HA 0.008 4.358 4.350 -0.000 0.000 0.250 20 T C 0.876 175.644 174.700 0.113 0.000 1.081 20 T CA -0.163 62.024 62.100 0.145 0.000 1.040 20 T CB -0.440 68.497 68.868 0.115 0.000 0.962 20 T HN 0.106 nan 8.240 nan 0.000 0.506 21 Q N 2.659 122.520 119.800 0.101 0.000 2.269 21 Q HA 0.072 4.412 4.340 -0.000 0.000 0.300 21 Q C 0.270 176.315 176.000 0.076 0.000 1.070 21 Q CA -0.169 55.694 55.803 0.098 0.000 0.957 21 Q CB 0.451 29.266 28.738 0.127 0.000 1.131 21 Q HN 0.521 nan 8.270 nan 0.000 0.377 22 S N 3.285 119.031 115.700 0.077 0.000 2.600 22 S HA 0.004 4.474 4.470 -0.000 0.000 0.265 22 S C 0.869 175.505 174.600 0.059 0.000 1.325 22 S CA -0.681 57.550 58.200 0.050 0.000 1.002 22 S CB 0.833 64.062 63.200 0.048 0.000 0.921 22 S HN 0.763 nan 8.310 nan 0.000 0.554 23 L N 1.641 122.869 121.223 0.010 0.000 2.072 23 L HA 0.122 4.462 4.340 -0.000 0.000 0.205 23 L C 2.229 179.159 176.870 0.101 0.000 1.079 23 L CA 1.631 56.478 54.840 0.011 0.000 0.752 23 L CB -1.272 40.736 42.059 -0.085 0.000 0.906 23 L HN 0.878 nan 8.230 nan 0.000 0.436 24 L N -0.413 120.848 121.223 0.063 0.000 2.013 24 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 24 L C 2.437 179.361 176.870 0.091 0.000 1.073 24 L CA 1.799 56.678 54.840 0.066 0.000 0.753 24 L CB -0.749 41.334 42.059 0.041 0.000 0.890 24 L HN 0.313 nan 8.230 nan 0.000 0.432 25 E N -0.651 119.611 120.200 0.103 0.000 2.013 25 E HA -0.326 4.023 4.350 -0.000 0.000 0.202 25 E C 1.851 178.530 176.600 0.132 0.000 1.018 25 E CA 2.088 58.551 56.400 0.105 0.000 0.834 25 E CB -1.161 28.608 29.700 0.114 0.000 0.770 25 E HN 0.728 nan 8.360 nan 0.000 0.459 26 W N 1.831 123.135 121.300 0.006 0.000 2.302 26 W HA -0.253 4.407 4.660 -0.000 0.000 0.320 26 W C 2.321 178.852 176.519 0.020 0.000 1.241 26 W CA 2.059 59.413 57.345 0.015 0.000 1.264 26 W CB -0.584 28.882 29.460 0.010 0.000 1.154 26 W HN 0.012 nan 8.180 nan 0.000 0.483 27 L N 0.031 121.408 121.223 0.257 0.000 1.989 27 L HA -0.258 4.082 4.340 -0.000 0.000 0.211 27 L C 2.795 179.610 176.870 -0.091 0.000 1.071 27 L CA 1.917 56.803 54.840 0.077 0.000 0.749 27 L CB -1.016 41.151 42.059 0.180 0.000 0.890 27 L HN -0.057 nan 8.230 nan 0.000 0.431 28 R N -0.236 120.244 120.500 -0.033 0.000 2.105 28 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 28 R C 2.304 178.548 176.300 -0.093 0.000 1.135 28 R CA 1.338 57.410 56.100 -0.047 0.000 0.967 28 R CB -0.482 29.813 30.300 -0.008 0.000 0.861 28 R HN 0.384 nan 8.270 nan 0.000 0.442 29 A N 0.966 123.707 122.820 -0.130 0.000 2.067 29 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 29 A C 1.712 179.145 177.584 -0.253 0.000 1.158 29 A CA 1.016 52.955 52.037 -0.163 0.000 0.661 29 A CB -0.082 18.829 19.000 -0.149 0.000 0.801 29 A HN 0.149 nan 8.150 nan 0.000 0.452 30 E N -1.358 118.615 120.200 -0.378 0.000 2.358 30 E HA 0.066 4.416 4.350 -0.000 0.000 0.195 30 E C 1.422 177.893 176.600 -0.214 0.000 1.010 30 E CA 0.897 57.054 56.400 -0.405 0.000 0.856 30 E CB -0.002 29.323 29.700 -0.626 0.000 0.795 30 E HN 0.778 nan 8.360 nan 0.000 0.504 31 G N 0.710 109.418 108.800 -0.153 0.000 2.211 31 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.201 31 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.201 31 G C 0.318 175.178 174.900 -0.066 0.000 0.997 31 G CA -0.015 45.030 45.100 -0.091 0.000 0.652 31 G HN 0.182 nan 8.290 nan 0.000 0.500 32 L N 2.677 123.857 121.223 -0.073 0.000 2.376 32 L HA 0.317 4.656 4.340 -0.000 0.000 0.250 32 L C 2.128 178.981 176.870 -0.030 0.000 1.335 32 L CA 0.697 55.515 54.840 -0.037 0.000 1.214 32 L CB 0.421 42.472 42.059 -0.014 0.000 1.395 32 L HN 0.304 nan 8.230 nan 0.000 0.424 33 T N -0.761 113.776 114.554 -0.029 0.000 3.051 33 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 33 T C 1.931 176.608 174.700 -0.037 0.000 1.127 33 T CA 1.250 63.335 62.100 -0.025 0.000 1.107 33 T CB -0.002 68.857 68.868 -0.015 0.000 0.898 33 T HN 0.668 nan 8.240 nan 0.000 0.517 34 G N 1.082 109.861 108.800 -0.036 0.000 2.440 34 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.218 34 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.218 34 G C 0.845 175.697 174.900 -0.080 0.000 1.154 34 G CA 0.979 46.049 45.100 -0.050 0.000 0.767 34 G HN 0.566 nan 8.290 nan 0.000 0.552 35 T N 2.668 117.188 114.554 -0.057 0.000 2.799 35 T HA 0.373 4.723 4.350 -0.000 0.000 0.296 35 T C 0.048 174.692 174.700 -0.093 0.000 0.947 35 T CA -0.172 61.888 62.100 -0.066 0.000 1.141 35 T CB 1.279 70.133 68.868 -0.023 0.000 0.891 35 T HN -0.018 nan 8.240 nan 0.000 0.533 36 K N 2.729 123.029 120.400 -0.166 0.000 2.098 36 K HA 0.360 4.680 4.320 -0.000 0.000 0.261 36 K C 0.184 176.760 176.600 -0.041 0.000 0.987 36 K CA -0.629 55.523 56.287 -0.224 0.000 0.916 36 K CB 1.442 33.514 32.500 -0.713 0.000 1.039 36 K HN 0.665 nan 8.250 nan 0.000 0.455 37 E N 0.196 120.452 120.200 0.094 0.000 2.133 37 E HA 0.384 4.734 4.350 -0.000 0.000 0.274 37 E C 0.053 176.810 176.600 0.261 0.000 0.930 37 E CA -0.432 56.053 56.400 0.142 0.000 0.770 37 E CB 0.874 30.641 29.700 0.112 0.000 1.104 37 E HN 0.753 nan 8.360 nan 0.000 0.403 38 G N 2.339 111.262 108.800 0.204 0.000 2.944 38 G HA2 0.039 3.998 3.960 -0.000 0.000 0.223 38 G HA3 0.039 3.998 3.960 -0.000 0.000 0.223 38 G C 0.731 175.694 174.900 0.106 0.000 1.071 38 G CA 0.667 45.891 45.100 0.207 0.000 0.806 38 G HN 0.714 nan 8.290 nan 0.000 0.538 39 C N -3.657 115.692 119.300 0.082 0.000 4.698 39 C HA 0.384 4.844 4.460 -0.000 0.000 0.490 39 C C 0.972 175.992 174.990 0.050 0.000 0.998 39 C CA 0.505 59.557 59.018 0.057 0.000 2.467 39 C CB -0.393 27.376 27.740 0.048 0.000 3.193 39 C HN 0.301 nan 8.230 nan 0.000 0.390 40 N N 1.553 120.282 118.700 0.048 0.000 2.818 40 N HA -0.178 4.562 4.740 -0.000 0.000 0.250 40 N C 0.093 175.623 175.510 0.033 0.000 1.108 40 N CA 1.125 54.200 53.050 0.041 0.000 0.745 40 N CB -0.823 37.692 38.487 0.046 0.000 1.104 40 N HN 0.838 nan 8.380 nan 0.000 0.557 41 E N -0.862 119.355 120.200 0.028 0.000 2.641 41 E HA 0.171 4.521 4.350 -0.000 0.000 0.224 41 E C 1.081 177.688 176.600 0.011 0.000 0.951 41 E CA 0.504 56.917 56.400 0.022 0.000 1.102 41 E CB 0.706 30.422 29.700 0.027 0.000 1.091 41 E HN 0.435 nan 8.360 nan 0.000 0.507 42 G N 2.009 110.814 108.800 0.009 0.000 2.168 42 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 42 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 42 G C 0.587 175.488 174.900 0.000 0.000 0.997 42 G CA 0.832 45.932 45.100 0.000 0.000 0.708 42 G HN 0.359 nan 8.290 nan 0.000 0.520 43 D N -1.063 119.342 120.400 0.008 0.000 2.380 43 D HA 0.047 4.686 4.640 -0.000 0.000 0.212 43 D C 2.442 178.750 176.300 0.013 0.000 1.021 43 D CA 1.253 55.258 54.000 0.010 0.000 0.884 43 D CB 0.150 40.959 40.800 0.016 0.000 1.001 43 D HN 0.670 nan 8.370 nan 0.000 0.506 44 C N -2.026 117.284 119.300 0.017 0.000 2.935 44 C HA 0.601 5.061 4.460 -0.000 0.000 0.308 44 C C 1.864 176.842 174.990 -0.020 0.000 1.263 44 C CA 0.776 59.809 59.018 0.025 0.000 1.738 44 C CB 0.329 28.106 27.740 0.061 0.000 2.237 44 C HN 0.337 nan 8.230 nan 0.000 0.600 45 G N 0.911 109.687 108.800 -0.040 0.000 2.179 45 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.260 45 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.260 45 G C 1.125 175.967 174.900 -0.097 0.000 0.977 45 G CA 0.562 45.604 45.100 -0.096 0.000 0.641 45 G HN 1.519 nan 8.290 nan 0.000 0.533 46 A N -0.173 122.625 122.820 -0.037 0.000 2.216 46 A HA 0.254 4.574 4.320 -0.000 0.000 0.214 46 A C 2.287 179.833 177.584 -0.064 0.000 1.160 46 A CA 2.285 54.301 52.037 -0.034 0.000 0.725 46 A CB -0.810 18.224 19.000 0.056 0.000 0.784 46 A HN 1.879 nan 8.150 nan 0.000 0.472 47 C N -2.444 116.829 119.300 -0.045 0.000 2.994 47 C HA 0.361 4.821 4.460 -0.000 0.000 0.284 47 C C 0.650 175.613 174.990 -0.045 0.000 1.404 47 C CA -0.328 58.665 59.018 -0.041 0.000 1.775 47 C CB -1.820 25.911 27.740 -0.015 0.000 2.458 47 C HN 0.287 nan 8.230 nan 0.000 0.593 48 T N 3.326 117.844 114.554 -0.060 0.000 2.778 48 T HA 0.341 4.690 4.350 -0.000 0.000 0.282 48 T C 0.496 175.168 174.700 -0.047 0.000 0.983 48 T CA 0.930 62.994 62.100 -0.060 0.000 1.193 48 T CB 0.116 68.936 68.868 -0.080 0.000 0.938 48 T HN 0.870 nan 8.240 nan 0.000 0.523 49 V N 1.730 121.618 119.914 -0.044 0.000 3.096 49 V HA 0.751 4.871 4.120 -0.000 0.000 0.319 49 V C -0.266 175.802 176.094 -0.043 0.000 1.103 49 V CA -1.499 60.777 62.300 -0.039 0.000 1.016 49 V CB 2.150 33.949 31.823 -0.041 0.000 1.090 49 V HN 0.849 nan 8.190 nan 0.000 0.449 50 M N 3.750 123.327 119.600 -0.039 0.000 2.085 50 M HA 0.632 5.112 4.480 -0.000 0.000 0.309 50 M C -0.967 175.301 176.300 -0.053 0.000 0.947 50 M CA -0.705 54.571 55.300 -0.040 0.000 0.918 50 M CB 1.072 33.656 32.600 -0.027 0.000 1.504 50 M HN 0.871 nan 8.290 nan 0.000 0.420 51 I N 1.501 122.031 120.570 -0.067 0.000 2.566 51 I HA 0.691 4.861 4.170 -0.000 0.000 0.303 51 I C -0.738 175.339 176.117 -0.066 0.000 0.983 51 I CA -0.798 60.453 61.300 -0.083 0.000 1.235 51 I CB 1.603 39.538 38.000 -0.108 0.000 1.386 51 I HN 0.802 nan 8.210 nan 0.000 0.494 52 R N 2.568 123.028 120.500 -0.066 0.000 2.621 52 R HA 0.486 4.826 4.340 -0.000 0.000 0.284 52 R C -1.903 174.381 176.300 -0.026 0.000 0.998 52 R CA -0.343 55.731 56.100 -0.042 0.000 0.895 52 R CB 1.805 32.086 30.300 -0.031 0.000 1.195 52 R HN 1.031 nan 8.270 nan 0.000 0.450 53 D N 2.311 122.702 120.400 -0.015 0.000 3.057 53 D HA 0.230 4.870 4.640 -0.000 0.000 0.328 53 D C 0.453 176.755 176.300 0.004 0.000 1.317 53 D CA -0.218 53.786 54.000 0.008 0.000 0.973 53 D CB 0.034 40.821 40.800 -0.021 0.000 1.424 53 D HN 0.361 nan 8.370 nan 0.000 0.569 54 A N -0.081 122.739 122.820 0.001 0.000 1.940 54 A HA 0.100 4.420 4.320 -0.000 0.000 0.219 54 A C 2.115 179.688 177.584 -0.018 0.000 1.176 54 A CA 3.018 55.051 52.037 -0.006 0.000 0.631 54 A CB -1.388 17.606 19.000 -0.011 0.000 0.814 54 A HN 0.744 nan 8.150 nan 0.000 0.446 55 A N -1.788 121.013 122.820 -0.030 0.000 1.969 55 A HA 0.414 4.734 4.320 -0.000 0.000 0.218 55 A C 1.565 179.130 177.584 -0.031 0.000 1.169 55 A CA 2.010 54.026 52.037 -0.036 0.000 0.635 55 A CB -0.680 18.290 19.000 -0.049 0.000 0.810 55 A HN 1.950 nan 8.150 nan 0.000 0.445 56 G N -1.954 106.828 108.800 -0.029 0.000 2.291 56 G HA2 0.400 4.360 3.960 -0.000 0.000 0.249 56 G HA3 0.400 4.360 3.960 -0.000 0.000 0.249 56 G C -0.457 174.424 174.900 -0.031 0.000 1.340 56 G CA 0.070 45.154 45.100 -0.028 0.000 1.017 56 G HN 1.414 nan 8.290 nan 0.000 0.470 57 S N -0.295 115.386 115.700 -0.031 0.000 2.532 57 S HA 0.870 5.340 4.470 -0.000 0.000 0.299 57 S C -0.311 174.269 174.600 -0.033 0.000 1.105 57 S CA -0.376 57.804 58.200 -0.033 0.000 1.018 57 S CB 2.068 65.251 63.200 -0.028 0.000 1.021 57 S HN 1.286 nan 8.310 nan 0.000 0.483 58 R N 0.921 121.398 120.500 -0.038 0.000 2.774 58 R HA 0.819 5.159 4.340 -0.000 0.000 0.272 58 R C -1.153 175.125 176.300 -0.037 0.000 1.000 58 R CA -1.225 54.853 56.100 -0.036 0.000 0.906 58 R CB 1.490 31.765 30.300 -0.042 0.000 1.227 58 R HN 0.703 nan 8.270 nan 0.000 0.468 59 A N 1.558 124.359 122.820 -0.031 0.000 2.289 59 A HA 0.566 4.886 4.320 -0.000 0.000 0.298 59 A C 0.208 177.768 177.584 -0.040 0.000 1.208 59 A CA -0.537 51.480 52.037 -0.034 0.000 0.845 59 A CB 0.596 19.580 19.000 -0.027 0.000 1.125 59 A HN 0.659 nan 8.150 nan 0.000 0.517 60 V N 0.242 120.128 119.914 -0.046 0.000 3.102 60 V HA 0.590 4.710 4.120 -0.000 0.000 0.312 60 V C -0.665 175.401 176.094 -0.046 0.000 1.135 60 V CA -1.485 60.787 62.300 -0.047 0.000 1.022 60 V CB 2.104 33.892 31.823 -0.058 0.000 1.056 60 V HN 0.681 nan 8.190 nan 0.000 0.436 61 N N 1.570 120.246 118.700 -0.040 0.000 2.437 61 N HA 0.463 5.203 4.740 -0.000 0.000 0.243 61 N C 1.060 176.550 175.510 -0.034 0.000 1.041 61 N CA 0.368 53.397 53.050 -0.034 0.000 0.940 61 N CB 1.634 40.106 38.487 -0.025 0.000 1.133 61 N HN 1.012 nan 8.380 nan 0.000 0.506 62 A N 1.597 124.398 122.820 -0.032 0.000 2.024 62 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 62 A C 2.260 179.836 177.584 -0.013 0.000 1.164 62 A CA 1.570 53.590 52.037 -0.028 0.000 0.643 62 A CB -0.625 18.366 19.000 -0.015 0.000 0.806 62 A HN 0.858 nan 8.150 nan 0.000 0.451 63 C N -1.609 117.689 119.300 -0.003 0.000 2.475 63 C HA 0.200 4.660 4.460 -0.000 0.000 0.279 63 C C 2.372 177.363 174.990 0.002 0.000 1.322 63 C CA 0.689 59.713 59.018 0.010 0.000 1.734 63 C CB -1.548 26.203 27.740 0.018 0.000 2.005 63 C HN 0.471 nan 8.230 nan 0.000 0.495 64 L N 0.085 121.302 121.223 -0.011 0.000 2.109 64 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 64 L C 1.780 178.638 176.870 -0.020 0.000 1.086 64 L CA 0.812 55.640 54.840 -0.020 0.000 0.760 64 L CB -0.430 41.614 42.059 -0.026 0.000 0.910 64 L HN 0.405 nan 8.230 nan 0.000 0.437 65 M N 0.628 120.210 119.600 -0.029 0.000 2.217 65 M HA 0.252 4.732 4.480 -0.000 0.000 0.354 65 M C -0.472 175.803 176.300 -0.043 0.000 1.225 65 M CA 0.404 55.678 55.300 -0.043 0.000 1.137 65 M CB 1.000 33.551 32.600 -0.081 0.000 1.576 65 M HN -0.019 nan 8.290 nan 0.000 0.461 66 M N 3.545 123.124 119.600 -0.035 0.000 2.598 66 M HA 0.284 4.764 4.480 -0.000 0.000 0.317 66 M C 0.730 176.892 176.300 -0.229 0.000 1.201 66 M CA -0.683 54.584 55.300 -0.054 0.000 0.971 66 M CB 1.522 34.192 32.600 0.116 0.000 1.657 66 M HN 0.744 nan 8.290 nan 0.000 0.470 67 L N 1.344 122.413 121.223 -0.257 0.000 1.990 67 L HA -0.175 4.165 4.340 -0.000 0.000 0.213 67 L C -0.651 175.950 176.870 -0.449 0.000 1.072 67 L CA 1.893 56.500 54.840 -0.388 0.000 0.755 67 L CB -1.455 40.392 42.059 -0.354 0.000 0.889 67 L HN 0.576 nan 8.230 nan 0.000 0.432 68 P HA -0.190 nan 4.420 nan 0.000 0.222 68 P C 1.254 178.252 177.300 -0.502 0.000 1.142 68 P CA 1.204 63.928 63.100 -0.625 0.000 0.788 68 P CB -0.014 31.085 31.700 -1.002 0.000 0.767 69 Q N -0.652 118.855 119.800 -0.488 0.000 2.187 69 Q HA -0.034 4.306 4.340 -0.000 0.000 0.199 69 Q C 1.883 177.789 176.000 -0.157 0.000 0.957 69 Q CA 0.845 56.513 55.803 -0.224 0.000 0.857 69 Q CB -0.391 28.215 28.738 -0.219 0.000 0.929 69 Q HN 0.408 nan 8.270 nan 0.000 0.453 70 I N -2.619 117.793 120.570 -0.264 0.000 3.735 70 I HA 0.294 4.464 4.170 -0.000 0.000 0.310 70 I C 0.480 176.512 176.117 -0.140 0.000 1.270 70 I CA -0.608 60.522 61.300 -0.282 0.000 1.207 70 I CB -0.108 37.574 38.000 -0.530 0.000 1.013 70 I HN -0.203 nan 8.210 nan 0.000 0.452 71 A N 1.903 124.703 122.820 -0.034 0.000 2.566 71 A HA 0.376 4.696 4.320 -0.000 0.000 0.245 71 A C 1.615 179.307 177.584 0.179 0.000 1.056 71 A CA 0.654 52.740 52.037 0.082 0.000 0.757 71 A CB -0.770 18.209 19.000 -0.036 0.000 0.979 71 A HN 1.142 nan 8.150 nan 0.000 0.508 72 G N 2.006 110.948 108.800 0.236 0.000 2.166 72 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 72 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 72 G C 0.279 175.375 174.900 0.326 0.000 0.986 72 G CA 1.102 46.390 45.100 0.315 0.000 0.683 72 G HN 0.881 nan 8.290 nan 0.000 0.527 73 K N -0.399 120.103 120.400 0.169 0.000 2.245 73 K HA 0.783 5.103 4.320 -0.000 0.000 0.234 73 K C -0.056 176.461 176.600 -0.137 0.000 1.021 73 K CA -0.251 56.054 56.287 0.030 0.000 0.898 73 K CB 1.793 34.255 32.500 -0.062 0.000 1.163 73 K HN 0.509 nan 8.250 nan 0.000 0.459 74 A N 1.831 124.549 122.820 -0.170 0.000 2.277 74 A HA 0.360 4.680 4.320 -0.000 0.000 0.318 74 A C -1.115 176.388 177.584 -0.135 0.000 1.339 74 A CA -0.573 51.312 52.037 -0.255 0.000 0.875 74 A CB 0.159 19.023 19.000 -0.227 0.000 1.158 74 A HN 0.494 nan 8.150 nan 0.000 0.514 75 L N 2.378 123.541 121.223 -0.100 0.000 2.292 75 L HA 0.808 5.148 4.340 -0.000 0.000 0.284 75 L C -0.037 176.826 176.870 -0.013 0.000 1.065 75 L CA -0.183 54.615 54.840 -0.069 0.000 0.806 75 L CB 1.142 43.136 42.059 -0.108 0.000 1.175 75 L HN 0.608 nan 8.230 nan 0.000 0.431 76 R N 2.686 123.180 120.500 -0.009 0.000 2.472 76 R HA 0.438 4.778 4.340 -0.000 0.000 0.294 76 R C -0.705 175.608 176.300 0.023 0.000 1.243 76 R CA -0.066 56.048 56.100 0.024 0.000 1.023 76 R CB 0.586 30.903 30.300 0.028 0.000 1.157 76 R HN 0.881 nan 8.270 nan 0.000 0.530 77 T N 0.270 114.846 114.554 0.037 0.000 2.824 77 T HA 0.170 4.520 4.350 -0.000 0.000 0.277 77 T C 1.472 176.190 174.700 0.031 0.000 0.975 77 T CA -0.553 61.563 62.100 0.028 0.000 0.966 77 T CB 0.735 69.626 68.868 0.038 0.000 1.054 77 T HN 0.416 nan 8.240 nan 0.000 0.533 78 I N 1.417 121.995 120.570 0.014 0.000 2.145 78 I HA -0.217 3.953 4.170 -0.000 0.000 0.244 78 I C 2.350 178.485 176.117 0.029 0.000 1.075 78 I CA 1.976 63.285 61.300 0.014 0.000 1.332 78 I CB -0.707 37.289 38.000 -0.006 0.000 1.033 78 I HN 0.861 nan 8.210 nan 0.000 0.410 79 E N -0.104 120.111 120.200 0.025 0.000 2.510 79 E HA -0.075 4.275 4.350 -0.000 0.000 0.202 79 E C 1.527 178.153 176.600 0.042 0.000 1.072 79 E CA 0.949 57.364 56.400 0.026 0.000 0.883 79 E CB -0.684 29.026 29.700 0.015 0.000 0.818 79 E HN 0.651 nan 8.360 nan 0.000 0.548 80 G N 0.602 109.443 108.800 0.068 0.000 3.596 80 G HA2 0.188 4.148 3.960 -0.000 0.000 0.274 80 G HA3 0.188 4.148 3.960 -0.000 0.000 0.274 80 G C 1.101 176.114 174.900 0.188 0.000 1.007 80 G CA -0.344 44.819 45.100 0.104 0.000 0.825 80 G HN 0.048 nan 8.290 nan 0.000 0.508 81 I N 1.440 122.116 120.570 0.177 0.000 2.480 81 I HA 0.166 4.336 4.170 -0.000 0.000 0.251 81 I C 1.902 178.310 176.117 0.485 0.000 1.124 81 I CA 0.252 61.715 61.300 0.271 0.000 1.444 81 I CB -0.880 37.184 38.000 0.107 0.000 1.098 81 I HN 0.151 nan 8.210 nan 0.000 0.428 82 A N 1.220 124.191 122.820 0.252 0.000 2.366 82 A HA 0.584 4.904 4.320 -0.000 0.000 0.249 82 A C 0.585 178.010 177.584 -0.264 0.000 1.084 82 A CA 0.011 52.110 52.037 0.103 0.000 0.794 82 A CB 0.132 19.131 19.000 -0.002 0.000 1.034 82 A HN 0.299 nan 8.150 nan 0.000 0.491 83 A N 2.047 124.331 122.820 -0.894 0.000 2.425 83 A HA 0.503 4.822 4.320 -0.000 0.000 0.242 83 A C -1.297 175.908 177.584 -0.632 0.000 1.077 83 A CA -0.921 50.211 52.037 -1.507 0.000 0.781 83 A CB -0.463 17.498 19.000 -1.732 0.000 1.020 83 A HN 0.598 nan 8.150 nan 0.000 0.494 84 P HA -0.211 nan 4.420 nan 0.000 0.216 84 P C 0.867 178.057 177.300 -0.183 0.000 1.150 84 P CA 1.760 64.732 63.100 -0.212 0.000 0.843 84 P CB -0.019 31.606 31.700 -0.125 0.000 0.787 85 D N -2.011 118.258 120.400 -0.219 0.000 2.219 85 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 85 D C 1.538 177.747 176.300 -0.152 0.000 0.970 85 D CA 1.655 55.560 54.000 -0.158 0.000 0.851 85 D CB -0.548 40.166 40.800 -0.144 0.000 0.943 85 D HN 0.316 nan 8.370 nan 0.000 0.488 86 G N 1.067 109.742 108.800 -0.207 0.000 2.296 86 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.188 86 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.188 86 G C 0.330 175.134 174.900 -0.161 0.000 1.000 86 G CA -0.002 45.004 45.100 -0.157 0.000 0.672 86 G HN 0.523 nan 8.290 nan 0.000 0.483 87 R N 1.491 121.861 120.500 -0.215 0.000 2.484 87 R HA 0.415 4.754 4.340 -0.000 0.000 0.293 87 R C 0.578 176.791 176.300 -0.146 0.000 1.023 87 R CA -0.316 55.682 56.100 -0.170 0.000 1.037 87 R CB 0.023 30.214 30.300 -0.181 0.000 0.951 87 R HN 0.251 nan 8.270 nan 0.000 0.418 88 L N 4.625 125.833 121.223 -0.026 0.000 2.453 88 L HA 0.056 4.396 4.340 -0.000 0.000 0.272 88 L C 1.106 178.097 176.870 0.202 0.000 1.182 88 L CA -0.213 54.669 54.840 0.071 0.000 0.858 88 L CB 0.297 42.393 42.059 0.061 0.000 1.120 88 L HN 0.627 nan 8.230 nan 0.000 0.474 89 H N 6.318 125.541 119.070 0.255 0.000 3.064 89 H HA -0.011 4.545 4.556 -0.000 0.000 0.329 89 H C -1.607 173.789 175.328 0.114 0.000 1.020 89 H CA -1.216 55.030 56.048 0.332 0.000 1.402 89 H CB 1.288 31.216 29.762 0.277 0.000 1.379 89 H HN 0.385 nan 8.280 nan 0.000 0.594 90 P HA -0.203 nan 4.420 nan 0.000 0.218 90 P C 1.754 179.103 177.300 0.081 0.000 1.146 90 P CA 0.779 63.893 63.100 0.023 0.000 0.820 90 P CB 0.262 31.886 31.700 -0.128 0.000 0.778 91 V N -0.020 120.053 119.914 0.265 0.000 2.307 91 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 91 V C 2.814 178.933 176.094 0.041 0.000 1.045 91 V CA 1.911 64.244 62.300 0.055 0.000 1.024 91 V CB -1.148 30.598 31.823 -0.129 0.000 0.651 91 V HN 0.140 nan 8.190 nan 0.000 0.449 92 Q N -0.866 118.986 119.800 0.086 0.000 2.050 92 Q HA -0.294 4.046 4.340 -0.000 0.000 0.202 92 Q C 2.323 178.344 176.000 0.035 0.000 0.980 92 Q CA 2.020 57.856 55.803 0.055 0.000 0.840 92 Q CB -0.213 28.576 28.738 0.084 0.000 0.898 92 Q HN 0.557 nan 8.270 nan 0.000 0.424 93 Q N 0.590 120.418 119.800 0.047 0.000 2.050 93 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 93 Q C 1.895 177.895 176.000 -0.001 0.000 0.980 93 Q CA 1.901 57.713 55.803 0.015 0.000 0.840 93 Q CB -0.488 28.262 28.738 0.022 0.000 0.898 93 Q HN 0.365 nan 8.270 nan 0.000 0.424 94 A N 0.040 122.874 122.820 0.022 0.000 1.978 94 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 94 A C 2.045 179.668 177.584 0.066 0.000 1.170 94 A CA 1.740 53.813 52.037 0.059 0.000 0.636 94 A CB -0.540 18.494 19.000 0.058 0.000 0.810 94 A HN 0.444 nan 8.150 nan 0.000 0.448 95 M N -0.750 118.857 119.600 0.011 0.000 2.132 95 M HA -0.037 4.443 4.480 -0.000 0.000 0.263 95 M C 2.155 178.428 176.300 -0.045 0.000 1.065 95 M CA 1.273 56.565 55.300 -0.014 0.000 1.122 95 M CB -0.953 31.631 32.600 -0.026 0.000 1.365 95 M HN 0.443 nan 8.290 nan 0.000 0.411 96 I N 0.427 120.961 120.570 -0.059 0.000 2.179 96 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 96 I C 1.905 177.880 176.117 -0.236 0.000 1.088 96 I CA 1.263 62.503 61.300 -0.101 0.000 1.357 96 I CB -0.559 37.401 38.000 -0.067 0.000 1.051 96 I HN 0.275 nan 8.210 nan 0.000 0.409 97 D N -0.274 119.982 120.400 -0.240 0.000 2.178 97 D HA -0.189 4.451 4.640 -0.000 0.000 0.201 97 D C 1.573 177.494 176.300 -0.632 0.000 0.980 97 D CA 1.573 55.331 54.000 -0.404 0.000 0.842 97 D CB -0.342 40.253 40.800 -0.342 0.000 0.948 97 D HN 0.537 nan 8.370 nan 0.000 0.472 98 H N -0.558 118.342 119.070 -0.283 0.000 2.529 98 H HA 0.095 4.651 4.556 -0.000 0.000 0.277 98 H C -0.233 175.019 175.328 -0.126 0.000 1.004 98 H CA -0.052 55.876 56.048 -0.199 0.000 1.167 98 H CB 0.011 29.711 29.762 -0.103 0.000 1.445 98 H HN 0.139 nan 8.280 nan 0.000 0.554 99 H N -1.265 117.815 119.070 0.016 0.000 2.756 99 H HA -0.130 4.426 4.556 -0.000 0.000 0.315 99 H C 1.588 176.897 175.328 -0.032 0.000 1.210 99 H CA 0.620 56.660 56.048 -0.012 0.000 1.150 99 H CB -1.624 28.128 29.762 -0.016 0.000 1.463 99 H HN 0.701 nan 8.280 nan 0.000 0.427 100 G N 0.115 108.924 108.800 0.014 0.000 2.708 100 G HA2 0.043 4.003 3.960 -0.000 0.000 0.210 100 G HA3 0.043 4.003 3.960 -0.000 0.000 0.210 100 G C 0.773 175.609 174.900 -0.108 0.000 1.141 100 G CA 0.736 45.791 45.100 -0.075 0.000 0.788 100 G HN 0.601 nan 8.290 nan 0.000 0.531 101 S N -2.214 113.465 115.700 -0.036 0.000 2.599 101 S HA 0.696 5.165 4.470 -0.000 0.000 0.294 101 S C -0.049 174.549 174.600 -0.003 0.000 1.094 101 S CA -0.782 57.400 58.200 -0.029 0.000 0.931 101 S CB 2.554 65.751 63.200 -0.004 0.000 1.093 101 S HN 0.168 nan 8.310 nan 0.000 0.488 102 Q N -0.289 119.508 119.800 -0.005 0.000 2.245 102 Q HA 0.129 4.469 4.340 -0.000 0.000 0.172 102 Q C 2.188 178.199 176.000 0.019 0.000 0.604 102 Q CA 0.598 56.401 55.803 -0.000 0.000 0.812 102 Q CB -0.303 28.423 28.738 -0.021 0.000 1.149 102 Q HN 0.963 nan 8.270 nan 0.000 0.467 103 C N -0.137 119.181 119.300 0.030 0.000 2.464 103 C HA 0.413 4.873 4.460 -0.000 0.000 0.278 103 C C 1.776 176.825 174.990 0.099 0.000 1.375 103 C CA 0.735 59.788 59.018 0.058 0.000 1.761 103 C CB -0.795 26.979 27.740 0.058 0.000 1.944 103 C HN 0.863 nan 8.230 nan 0.000 0.509 104 G N -0.342 108.516 108.800 0.097 0.000 2.253 104 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.251 104 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.251 104 G C 0.547 175.526 174.900 0.130 0.000 0.998 104 G CA 0.543 45.699 45.100 0.094 0.000 0.621 104 G HN 0.577 nan 8.290 nan 0.000 0.524 105 F N 1.823 121.797 119.950 0.040 0.000 2.171 105 F HA -0.076 4.451 4.527 -0.000 0.000 0.300 105 F C 2.872 178.716 175.800 0.074 0.000 1.090 105 F CA 2.636 60.664 58.000 0.047 0.000 1.293 105 F CB -0.245 38.776 39.000 0.036 0.000 1.013 105 F HN 0.630 nan 8.300 nan 0.000 0.486 106 C N -1.827 117.613 119.300 0.234 0.000 2.562 106 C HA 0.125 4.585 4.460 -0.000 0.000 0.266 106 C C 2.375 177.519 174.990 0.256 0.000 1.382 106 C CA 0.622 59.778 59.018 0.230 0.000 1.742 106 C CB -1.700 26.258 27.740 0.363 0.000 1.812 106 C HN 0.376 nan 8.230 nan 0.000 0.559 107 T N 2.723 117.375 114.554 0.163 0.000 2.857 107 T HA -0.007 4.343 4.350 -0.000 0.000 0.266 107 T C -0.416 174.344 174.700 0.101 0.000 1.048 107 T CA 2.009 64.201 62.100 0.153 0.000 1.139 107 T CB -0.962 67.945 68.868 0.065 0.000 0.874 107 T HN 0.463 nan 8.240 nan 0.000 0.455 108 P HA -0.016 nan 4.420 nan 0.000 0.217 108 P C 1.739 179.037 177.300 -0.002 0.000 1.150 108 P CA 0.980 64.070 63.100 -0.017 0.000 0.832 108 P CB -0.430 31.220 31.700 -0.084 0.000 0.787 109 G N -1.383 107.409 108.800 -0.015 0.000 2.404 109 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.215 109 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.215 109 G C 1.360 176.233 174.900 -0.045 0.000 1.174 109 G CA 0.311 45.378 45.100 -0.055 0.000 0.780 109 G HN 0.161 nan 8.290 nan 0.000 0.537 110 F N 0.738 120.689 119.950 0.001 0.000 2.095 110 F HA -0.076 4.450 4.527 -0.000 0.000 0.298 110 F C 2.690 178.483 175.800 -0.012 0.000 1.104 110 F CA 0.717 58.725 58.000 0.013 0.000 1.232 110 F CB -0.037 38.978 39.000 0.025 0.000 0.987 110 F HN 0.007 nan 8.300 nan 0.000 0.475 111 I N -0.337 120.333 120.570 0.166 0.000 2.127 111 I HA -0.273 3.897 4.170 -0.000 0.000 0.241 111 I C 2.465 178.575 176.117 -0.012 0.000 1.075 111 I CA 1.305 62.633 61.300 0.048 0.000 1.334 111 I CB -1.432 36.580 38.000 0.019 0.000 1.040 111 I HN -0.025 nan 8.210 nan 0.000 0.405 112 V N 0.550 120.459 119.914 -0.008 0.000 2.287 112 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 112 V C 2.637 178.719 176.094 -0.020 0.000 1.053 112 V CA 2.163 64.447 62.300 -0.027 0.000 1.027 112 V CB -0.833 30.975 31.823 -0.025 0.000 0.646 112 V HN 0.370 nan 8.190 nan 0.000 0.447 113 S N -0.782 114.914 115.700 -0.006 0.000 2.399 113 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 113 S C 1.870 176.507 174.600 0.061 0.000 1.022 113 S CA 1.780 59.984 58.200 0.008 0.000 0.983 113 S CB -0.294 62.886 63.200 -0.032 0.000 0.803 113 S HN 0.507 nan 8.310 nan 0.000 0.480 114 M N 0.316 119.961 119.600 0.076 0.000 2.334 114 M HA 0.091 4.571 4.480 -0.000 0.000 0.266 114 M C 2.389 178.712 176.300 0.039 0.000 1.082 114 M CA 0.886 56.241 55.300 0.092 0.000 1.141 114 M CB -0.315 32.327 32.600 0.070 0.000 1.380 114 M HN 0.351 nan 8.290 nan 0.000 0.440 115 A N 0.569 123.343 122.820 -0.077 0.000 1.897 115 A HA 0.040 4.360 4.320 -0.000 0.000 0.215 115 A C 2.341 179.928 177.584 0.004 0.000 1.181 115 A CA 1.712 53.640 52.037 -0.183 0.000 0.620 115 A CB -0.810 17.975 19.000 -0.358 0.000 0.821 115 A HN 0.445 nan 8.150 nan 0.000 0.443 116 A N -0.206 122.617 122.820 0.004 0.000 1.969 116 A HA 0.216 4.536 4.320 -0.000 0.000 0.218 116 A C 2.419 180.028 177.584 0.042 0.000 1.169 116 A CA 1.854 53.901 52.037 0.016 0.000 0.635 116 A CB -0.797 18.201 19.000 -0.003 0.000 0.810 116 A HN 0.955 nan 8.150 nan 0.000 0.445 117 A N -1.520 121.347 122.820 0.078 0.000 1.898 117 A HA -0.174 4.145 4.320 -0.000 0.000 0.216 117 A C 2.102 179.762 177.584 0.127 0.000 1.181 117 A CA 1.512 53.608 52.037 0.097 0.000 0.620 117 A CB -0.901 18.191 19.000 0.153 0.000 0.819 117 A HN 0.721 nan 8.150 nan 0.000 0.442 118 H N -0.773 118.343 119.070 0.075 0.000 2.457 118 H HA -0.141 4.415 4.556 -0.000 0.000 0.294 118 H C 1.651 177.009 175.328 0.051 0.000 1.064 118 H CA 1.754 57.859 56.048 0.095 0.000 1.330 118 H CB 0.041 29.903 29.762 0.167 0.000 1.395 118 H HN 0.571 nan 8.280 nan 0.000 0.541 119 D N -0.008 120.432 120.400 0.067 0.000 2.183 119 D HA -0.063 4.577 4.640 -0.000 0.000 0.203 119 D C 1.303 177.568 176.300 -0.059 0.000 0.969 119 D CA 0.754 54.745 54.000 -0.015 0.000 0.842 119 D CB 0.183 40.984 40.800 0.002 0.000 0.957 119 D HN 0.222 nan 8.370 nan 0.000 0.484 120 R N 0.119 120.593 120.500 -0.042 0.000 2.633 120 R HA 0.110 4.449 4.340 -0.000 0.000 0.348 120 R C -0.438 175.826 176.300 -0.061 0.000 1.100 120 R CA -0.032 56.037 56.100 -0.051 0.000 1.068 120 R CB 0.269 30.548 30.300 -0.036 0.000 1.351 120 R HN 0.035 nan 8.270 nan 0.000 0.575 121 D N 2.058 122.405 120.400 -0.087 0.000 2.755 121 D HA -0.194 4.446 4.640 -0.000 0.000 0.227 121 D C -0.690 175.575 176.300 -0.059 0.000 1.211 121 D CA 0.750 54.698 54.000 -0.086 0.000 0.663 121 D CB 0.019 40.762 40.800 -0.096 0.000 0.983 121 D HN 0.029 nan 8.370 nan 0.000 0.407 122 R N 0.955 121.429 120.500 -0.043 0.000 2.407 122 R HA 0.399 4.739 4.340 -0.000 0.000 0.303 122 R C 0.958 177.139 176.300 -0.199 0.000 0.981 122 R CA -0.451 55.593 56.100 -0.093 0.000 0.905 122 R CB 1.276 31.534 30.300 -0.069 0.000 1.099 122 R HN 0.253 nan 8.270 nan 0.000 0.459 123 K N 0.533 120.719 120.400 -0.357 0.000 2.477 123 K HA 0.037 4.357 4.320 -0.000 0.000 0.208 123 K C -0.358 175.672 176.600 -0.950 0.000 1.117 123 K CA 0.014 55.846 56.287 -0.759 0.000 1.039 123 K CB 0.807 33.111 32.500 -0.328 0.000 0.937 123 K HN 0.515 nan 8.250 nan 0.000 0.570 124 D N 0.861 120.943 120.400 -0.530 0.000 2.619 124 D HA -0.026 4.614 4.640 -0.000 0.000 0.224 124 D C 0.378 176.534 176.300 -0.241 0.000 1.133 124 D CA -0.256 53.553 54.000 -0.320 0.000 1.017 124 D CB -0.249 40.455 40.800 -0.159 0.000 1.077 124 D HN 0.168 nan 8.370 nan 0.000 0.503 125 Y N 0.661 120.972 120.300 0.019 0.000 2.181 125 Y HA -0.183 4.366 4.550 -0.000 0.000 0.288 125 Y C 1.849 177.764 175.900 0.025 0.000 1.146 125 Y CA 0.876 58.996 58.100 0.034 0.000 1.164 125 Y CB -0.164 38.324 38.460 0.046 0.000 0.982 125 Y HN 0.149 nan 8.280 nan 0.000 0.515 126 D N 0.288 120.774 120.400 0.142 0.000 2.149 126 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 126 D C 1.480 177.796 176.300 0.026 0.000 1.001 126 D CA 1.857 55.892 54.000 0.058 0.000 0.849 126 D CB -0.413 40.401 40.800 0.025 0.000 0.939 126 D HN 0.384 nan 8.370 nan 0.000 0.449 127 D N -0.873 119.535 120.400 0.013 0.000 2.213 127 D HA -0.022 4.618 4.640 -0.000 0.000 0.205 127 D C 1.971 178.279 176.300 0.014 0.000 0.961 127 D CA 0.097 54.100 54.000 0.005 0.000 0.853 127 D CB -0.046 40.747 40.800 -0.012 0.000 0.967 127 D HN 0.074 nan 8.370 nan 0.000 0.496 128 L N -0.068 121.172 121.223 0.029 0.000 2.072 128 L HA 0.048 4.388 4.340 -0.000 0.000 0.205 128 L C 1.814 178.716 176.870 0.053 0.000 1.079 128 L CA 1.277 56.143 54.840 0.043 0.000 0.752 128 L CB -0.461 41.641 42.059 0.072 0.000 0.906 128 L HN 0.049 nan 8.230 nan 0.000 0.436 129 L N -1.381 119.896 121.223 0.089 0.000 2.700 129 L HA 0.228 4.568 4.340 -0.000 0.000 0.234 129 L C 2.149 179.020 176.870 0.002 0.000 1.156 129 L CA 0.136 55.019 54.840 0.072 0.000 0.946 129 L CB -0.467 41.749 42.059 0.262 0.000 1.216 129 L HN 0.094 nan 8.230 nan 0.000 0.493 130 A N 0.818 123.633 122.820 -0.009 0.000 1.978 130 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 130 A C 2.352 179.913 177.584 -0.037 0.000 1.170 130 A CA 1.783 53.801 52.037 -0.032 0.000 0.636 130 A CB -0.807 18.189 19.000 -0.007 0.000 0.810 130 A HN 0.445 nan 8.150 nan 0.000 0.448 131 G N -0.297 108.474 108.800 -0.048 0.000 2.443 131 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.219 131 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.219 131 G C 0.388 175.217 174.900 -0.118 0.000 1.131 131 G CA 0.550 45.612 45.100 -0.064 0.000 0.775 131 G HN 0.628 nan 8.290 nan 0.000 0.547 132 N N 0.151 118.717 118.700 -0.224 0.000 2.419 132 N HA 0.516 5.255 4.740 -0.000 0.000 0.264 132 N C -0.796 174.663 175.510 -0.086 0.000 1.031 132 N CA -0.215 52.572 53.050 -0.438 0.000 0.951 132 N CB 2.050 39.710 38.487 -1.379 0.000 1.101 132 N HN 0.015 nan 8.380 nan 0.000 0.488 133 L N 1.447 122.711 121.223 0.067 0.000 2.309 133 L HA 0.549 4.888 4.340 -0.000 0.000 0.282 133 L C -0.465 176.640 176.870 0.392 0.000 1.036 133 L CA -0.859 54.167 54.840 0.310 0.000 0.806 133 L CB 1.336 43.509 42.059 0.190 0.000 1.220 133 L HN 0.547 nan 8.230 nan 0.000 0.429 134 C N 3.042 122.565 119.300 0.372 0.000 2.441 134 C HA 0.459 4.918 4.460 -0.000 0.000 0.318 134 C C 1.059 175.998 174.990 -0.086 0.000 1.222 134 C CA -0.615 58.432 59.018 0.048 0.000 1.474 134 C CB 1.580 29.172 27.740 -0.247 0.000 2.125 134 C HN 0.976 nan 8.230 nan 0.000 0.479 135 R N 2.385 122.873 120.500 -0.019 0.000 2.312 135 R HA 0.255 4.595 4.340 -0.000 0.000 0.205 135 R C 1.366 177.629 176.300 -0.062 0.000 0.904 135 R CA 1.150 57.237 56.100 -0.022 0.000 1.052 135 R CB -0.322 29.985 30.300 0.012 0.000 1.014 135 R HN 0.883 nan 8.270 nan 0.000 0.503 136 C N -1.927 117.316 119.300 -0.095 0.000 2.543 136 C HA 0.133 4.593 4.460 -0.000 0.000 0.289 136 C C 2.382 177.303 174.990 -0.115 0.000 1.368 136 C CA 0.971 59.939 59.018 -0.083 0.000 1.778 136 C CB 0.120 27.827 27.740 -0.055 0.000 2.155 136 C HN 0.657 nan 8.230 nan 0.000 0.529 137 T N -2.731 111.712 114.554 -0.186 0.000 3.040 137 T HA 0.325 4.675 4.350 -0.000 0.000 0.252 137 T C 1.464 176.069 174.700 -0.159 0.000 1.064 137 T CA 1.448 63.449 62.100 -0.165 0.000 1.110 137 T CB 0.003 68.762 68.868 -0.182 0.000 0.921 137 T HN 1.025 nan 8.240 nan 0.000 0.480 138 G N 0.525 109.173 108.800 -0.254 0.000 2.132 138 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.234 138 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.234 138 G C 0.533 175.445 174.900 0.021 0.000 0.989 138 G CA 0.244 45.279 45.100 -0.108 0.000 0.676 138 G HN 0.608 nan 8.290 nan 0.000 0.522 139 Y N -2.746 117.544 120.300 -0.017 0.000 3.301 139 Y HA -0.406 4.144 4.550 -0.000 0.000 0.459 139 Y C 2.834 178.701 175.900 -0.056 0.000 1.135 139 Y CA 2.700 60.777 58.100 -0.038 0.000 2.611 139 Y CB -1.842 36.642 38.460 0.039 0.000 0.841 139 Y HN 1.279 nan 8.280 nan 0.000 0.522 140 A N 0.374 123.254 122.820 0.101 0.000 1.896 140 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 140 A C 0.123 177.702 177.584 -0.009 0.000 1.206 140 A CA 2.525 54.588 52.037 0.044 0.000 0.647 140 A CB -1.789 17.234 19.000 0.038 0.000 0.828 140 A HN 0.521 nan 8.150 nan 0.000 0.455 141 P HA -0.051 nan 4.420 nan 0.000 0.223 141 P C 1.354 178.600 177.300 -0.090 0.000 1.151 141 P CA 0.875 63.959 63.100 -0.026 0.000 0.787 141 P CB -0.165 31.541 31.700 0.012 0.000 0.788 142 I N -0.824 119.669 120.570 -0.129 0.000 2.546 142 I HA -0.143 4.027 4.170 -0.000 0.000 0.255 142 I C 2.610 178.619 176.117 -0.179 0.000 1.163 142 I CA 0.707 61.890 61.300 -0.196 0.000 1.457 142 I CB -0.433 37.368 38.000 -0.330 0.000 1.092 142 I HN -0.095 nan 8.210 nan 0.000 0.434 143 L N 0.872 122.015 121.223 -0.134 0.000 2.005 143 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 143 L C 2.840 179.548 176.870 -0.270 0.000 1.072 143 L CA 1.627 56.358 54.840 -0.182 0.000 0.744 143 L CB -0.355 41.664 42.059 -0.067 0.000 0.895 143 L HN 0.203 nan 8.230 nan 0.000 0.433 144 R N -0.175 120.169 120.500 -0.261 0.000 2.119 144 R HA -0.227 4.113 4.340 -0.000 0.000 0.246 144 R C 2.233 178.170 176.300 -0.606 0.000 1.146 144 R CA 1.649 57.483 56.100 -0.445 0.000 0.962 144 R CB -0.610 29.375 30.300 -0.525 0.000 0.863 144 R HN 0.467 nan 8.270 nan 0.000 0.442 145 A N 1.115 123.673 122.820 -0.437 0.000 1.930 145 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 145 A C 2.373 179.832 177.584 -0.208 0.000 1.175 145 A CA 1.537 53.436 52.037 -0.231 0.000 0.627 145 A CB -0.558 18.386 19.000 -0.093 0.000 0.815 145 A HN 0.409 nan 8.150 nan 0.000 0.443 146 A N -0.259 122.373 122.820 -0.314 0.000 1.969 146 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 146 A C 1.889 179.247 177.584 -0.377 0.000 1.169 146 A CA 1.563 53.343 52.037 -0.428 0.000 0.635 146 A CB -0.388 18.103 19.000 -0.849 0.000 0.810 146 A HN 0.628 nan 8.150 nan 0.000 0.445 147 E N -0.300 119.699 120.200 -0.335 0.000 2.112 147 E HA 0.031 4.381 4.350 -0.000 0.000 0.190 147 E C 2.233 178.811 176.600 -0.038 0.000 0.979 147 E CA 0.760 57.091 56.400 -0.115 0.000 0.814 147 E CB -0.212 29.433 29.700 -0.093 0.000 0.762 147 E HN 0.593 nan 8.360 nan 0.000 0.460 148 A N 1.245 124.015 122.820 -0.083 0.000 1.968 148 A HA 0.020 4.339 4.320 -0.000 0.000 0.217 148 A C 2.271 179.880 177.584 0.042 0.000 1.169 148 A CA 1.381 53.422 52.037 0.007 0.000 0.638 148 A CB -0.326 18.721 19.000 0.078 0.000 0.812 148 A HN 0.258 nan 8.150 nan 0.000 0.446 149 A N -0.628 122.204 122.820 0.019 0.000 2.169 149 A HA 0.449 4.769 4.320 -0.000 0.000 0.212 149 A C 2.194 179.858 177.584 0.133 0.000 1.153 149 A CA 1.184 53.233 52.037 0.019 0.000 0.756 149 A CB -0.572 18.388 19.000 -0.067 0.000 0.813 149 A HN 0.837 nan 8.150 nan 0.000 0.471 150 A N -0.177 122.746 122.820 0.171 0.000 1.969 150 A HA 0.175 4.494 4.320 -0.000 0.000 0.218 150 A C 2.010 179.708 177.584 0.190 0.000 1.169 150 A CA 1.370 53.562 52.037 0.259 0.000 0.635 150 A CB -0.905 18.233 19.000 0.230 0.000 0.810 150 A HN 0.752 nan 8.150 nan 0.000 0.445 151 G N -0.269 108.610 108.800 0.132 0.000 3.332 151 G HA2 0.305 4.264 3.960 -0.000 0.000 0.242 151 G HA3 0.305 4.264 3.960 -0.000 0.000 0.242 151 G C 0.059 175.017 174.900 0.097 0.000 1.276 151 G CA -0.181 44.975 45.100 0.093 0.000 0.988 151 G HN 0.413 nan 8.290 nan 0.000 0.517 152 E N 0.905 121.201 120.200 0.161 0.000 2.238 152 E HA 0.276 4.626 4.350 -0.000 0.000 0.267 152 E C -2.597 174.090 176.600 0.145 0.000 0.887 152 E CA -1.944 54.543 56.400 0.145 0.000 0.769 152 E CB 2.480 32.259 29.700 0.132 0.000 1.187 152 E HN -0.012 nan 8.360 nan 0.000 0.416 153 P HA 0.144 nan 4.420 nan 0.000 0.267 153 P C -2.484 174.813 177.300 -0.006 0.000 1.205 153 P CA -1.091 62.011 63.100 0.003 0.000 0.765 153 P CB -0.538 31.162 31.700 -0.001 0.000 0.828 154 P HA 0.025 nan 4.420 nan 0.000 0.264 154 P C -0.083 177.087 177.300 -0.217 0.000 1.183 154 P CA 0.245 63.244 63.100 -0.168 0.000 0.763 154 P CB 0.208 31.782 31.700 -0.210 0.000 0.807 155 A N 2.886 125.482 122.820 -0.374 0.000 2.548 155 A HA 0.039 4.359 4.320 -0.000 0.000 0.247 155 A C 1.098 178.285 177.584 -0.662 0.000 1.067 155 A CA 0.137 51.638 52.037 -0.893 0.000 0.757 155 A CB -0.332 17.802 19.000 -1.443 0.000 0.996 155 A HN 0.687 nan 8.150 nan 0.000 0.504 156 D N 1.750 121.866 120.400 -0.473 0.000 2.137 156 D HA -0.198 4.442 4.640 -0.000 0.000 0.202 156 D C 1.377 177.631 176.300 -0.078 0.000 0.970 156 D CA 1.396 55.304 54.000 -0.155 0.000 0.837 156 D CB -0.500 40.316 40.800 0.026 0.000 0.981 156 D HN 0.831 nan 8.370 nan 0.000 0.475 157 W N 1.278 122.596 121.300 0.031 0.000 2.392 157 W HA 0.082 4.742 4.660 -0.000 0.000 0.279 157 W C 1.452 177.999 176.519 0.047 0.000 1.225 157 W CA 0.240 57.607 57.345 0.036 0.000 1.233 157 W CB -0.653 28.827 29.460 0.034 0.000 1.122 157 W HN -0.061 nan 8.180 nan 0.000 0.561 158 L N 0.713 121.714 121.223 -0.371 0.000 2.156 158 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 158 L C 2.760 179.582 176.870 -0.080 0.000 1.095 158 L CA 1.332 56.072 54.840 -0.166 0.000 0.770 158 L CB -0.794 41.119 42.059 -0.243 0.000 0.914 158 L HN 0.122 nan 8.230 nan 0.000 0.439 159 Q N -0.301 119.433 119.800 -0.110 0.000 2.389 159 Q HA 0.003 4.342 4.340 -0.000 0.000 0.204 159 Q C 2.260 178.259 176.000 -0.002 0.000 0.944 159 Q CA 0.770 56.540 55.803 -0.055 0.000 0.908 159 Q CB 0.059 28.753 28.738 -0.075 0.000 1.002 159 Q HN 0.497 nan 8.270 nan 0.000 0.493 160 A N 1.138 123.974 122.820 0.028 0.000 2.125 160 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 160 A C 0.975 178.602 177.584 0.072 0.000 1.156 160 A CA 1.384 53.459 52.037 0.062 0.000 0.671 160 A CB -0.168 18.890 19.000 0.097 0.000 0.794 160 A HN 0.227 nan 8.150 nan 0.000 0.459 161 D N -0.183 120.252 120.400 0.058 0.000 2.363 161 D HA 0.191 4.831 4.640 -0.000 0.000 0.220 161 D C 1.897 178.247 176.300 0.082 0.000 0.994 161 D CA 0.814 54.850 54.000 0.059 0.000 0.890 161 D CB -0.034 40.773 40.800 0.013 0.000 0.906 161 D HN 0.444 nan 8.370 nan 0.000 0.530 162 A N 0.905 123.763 122.820 0.062 0.000 1.969 162 A HA 0.058 4.378 4.320 -0.000 0.000 0.218 162 A C 1.943 179.580 177.584 0.089 0.000 1.169 162 A CA 1.243 53.316 52.037 0.061 0.000 0.635 162 A CB -0.382 18.635 19.000 0.029 0.000 0.810 162 A HN 0.220 nan 8.150 nan 0.000 0.445 163 A N -1.044 121.834 122.820 0.096 0.000 2.840 163 A HA 0.485 4.805 4.320 -0.000 0.000 0.269 163 A C -0.091 177.576 177.584 0.138 0.000 1.439 163 A CA -0.341 51.748 52.037 0.087 0.000 1.083 163 A CB -0.974 18.064 19.000 0.062 0.000 1.019 163 A HN 0.393 nan 8.150 nan 0.000 0.607 164 F N 0.006 119.960 119.950 0.006 0.000 2.436 164 F HA 0.421 4.948 4.527 -0.000 0.000 0.340 164 F C 1.264 177.065 175.800 0.002 0.000 1.113 164 F CA 0.205 58.209 58.000 0.008 0.000 1.022 164 F CB 1.351 40.361 39.000 0.016 0.000 1.128 164 F HN 0.192 nan 8.300 nan 0.000 0.466 165 T N 5.464 119.537 114.554 -0.802 0.000 3.708 165 T HA -0.197 4.153 4.350 -0.000 0.000 0.375 165 T C -0.506 174.063 174.700 -0.218 0.000 0.763 165 T CA 1.072 62.846 62.100 -0.543 0.000 1.915 165 T CB -1.482 67.029 68.868 -0.596 0.000 1.783 165 T HN 0.501 nan 8.240 nan 0.000 0.734 180 A N 0.340 123.225 122.820 0.108 0.000 2.459 180 A HA 0.613 4.933 4.320 -0.000 0.000 0.296 180 A C -1.592 176.036 177.584 0.072 0.000 1.039 180 A CA -0.444 51.672 52.037 0.132 0.000 0.698 180 A CB 0.855 19.998 19.000 0.238 0.000 1.261 180 A HN 0.030 nan 8.150 nan 0.000 0.405 181 F N 2.632 122.445 119.950 -0.228 0.000 2.467 181 F HA 0.596 5.123 4.527 -0.000 0.000 0.362 181 F C -0.795 174.780 175.800 -0.375 0.000 1.090 181 F CA -0.717 56.991 58.000 -0.487 0.000 1.202 181 F CB 0.719 38.960 39.000 -1.264 0.000 1.113 181 F HN 0.318 nan 8.300 nan 0.000 0.541 182 L N 9.134 129.745 121.223 -1.020 0.000 2.366 182 L HA 0.416 4.756 4.340 -0.000 0.000 0.266 182 L C -2.172 174.001 176.870 -1.162 0.000 1.010 182 L CA -1.758 52.558 54.840 -0.873 0.000 0.879 182 L CB 0.986 42.713 42.059 -0.554 0.000 1.228 182 L HN 0.459 nan 8.230 nan 0.000 0.439 183 P HA 0.152 nan 4.420 nan 0.000 0.271 183 P C -0.074 177.030 177.300 -0.326 0.000 1.216 183 P CA -0.216 62.435 63.100 -0.749 0.000 0.776 183 P CB 1.423 32.865 31.700 -0.430 0.000 0.881 184 E N 0.892 120.985 120.200 -0.178 0.000 2.102 184 E HA 0.016 4.366 4.350 -0.000 0.000 0.190 184 E C 0.640 177.212 176.600 -0.048 0.000 0.971 184 E CA 1.267 57.615 56.400 -0.087 0.000 0.821 184 E CB -0.055 29.614 29.700 -0.051 0.000 0.777 184 E HN 0.617 nan 8.360 nan 0.000 0.460 185 T N -2.259 112.281 114.554 -0.023 0.000 2.906 185 T HA 0.357 4.706 4.350 -0.000 0.000 0.295 185 T C 0.899 175.613 174.700 0.024 0.000 1.075 185 T CA -0.664 61.438 62.100 0.004 0.000 1.005 185 T CB 1.889 70.772 68.868 0.025 0.000 1.136 185 T HN -0.261 nan 8.240 nan 0.000 0.498 186 S N 0.690 116.411 115.700 0.034 0.000 2.400 186 S HA -0.132 4.338 4.470 -0.000 0.000 0.232 186 S C 1.402 176.084 174.600 0.137 0.000 1.025 186 S CA 1.590 59.830 58.200 0.066 0.000 0.993 186 S CB -0.528 62.737 63.200 0.110 0.000 0.808 186 S HN 0.801 nan 8.310 nan 0.000 0.478 187 D N 1.758 122.236 120.400 0.129 0.000 2.097 187 D HA 0.017 4.657 4.640 -0.000 0.000 0.195 187 D C 2.178 178.583 176.300 0.174 0.000 0.989 187 D CA 1.275 55.364 54.000 0.149 0.000 0.827 187 D CB -0.503 40.363 40.800 0.109 0.000 0.966 187 D HN 0.373 nan 8.370 nan 0.000 0.456 188 A N 0.315 123.234 122.820 0.166 0.000 1.940 188 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 188 A C 2.106 179.893 177.584 0.339 0.000 1.176 188 A CA 1.122 53.300 52.037 0.235 0.000 0.631 188 A CB -0.679 18.460 19.000 0.232 0.000 0.814 188 A HN 0.283 nan 8.150 nan 0.000 0.446 189 L N -0.570 120.819 121.223 0.276 0.000 2.072 189 L HA 0.056 4.396 4.340 -0.000 0.000 0.205 189 L C 2.621 179.695 176.870 0.339 0.000 1.079 189 L CA 2.071 57.086 54.840 0.291 0.000 0.752 189 L CB -0.675 41.358 42.059 -0.045 0.000 0.906 189 L HN 0.298 nan 8.230 nan 0.000 0.436 190 A N -0.601 122.421 122.820 0.337 0.000 1.902 190 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 190 A C 1.921 179.716 177.584 0.352 0.000 1.181 190 A CA 1.907 54.242 52.037 0.497 0.000 0.623 190 A CB -0.909 18.366 19.000 0.459 0.000 0.818 190 A HN 0.525 nan 8.150 nan 0.000 0.443 191 D N -1.679 118.882 120.400 0.269 0.000 2.117 191 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 191 D C 1.504 177.923 176.300 0.199 0.000 0.987 191 D CA 1.257 55.371 54.000 0.191 0.000 0.829 191 D CB -0.303 40.591 40.800 0.158 0.000 0.961 191 D HN 0.744 nan 8.370 nan 0.000 0.460 192 W N -0.106 121.225 121.300 0.053 0.000 2.408 192 W HA -0.183 4.477 4.660 -0.000 0.000 0.311 192 W C 2.087 178.719 176.519 0.188 0.000 1.190 192 W CA 0.823 58.160 57.345 -0.014 0.000 1.321 192 W CB -0.547 28.665 29.460 -0.413 0.000 1.143 192 W HN -0.033 nan 8.180 nan 0.000 0.501 193 Y N 0.539 121.032 120.300 0.322 0.000 2.352 193 Y HA -0.147 4.403 4.550 -0.000 0.000 0.292 193 Y C 2.128 178.062 175.900 0.056 0.000 1.136 193 Y CA 1.619 59.830 58.100 0.185 0.000 1.227 193 Y CB -0.868 37.818 38.460 0.376 0.000 0.991 193 Y HN 0.030 nan 8.280 nan 0.000 0.545 194 L N 0.079 121.309 121.223 0.011 0.000 2.141 194 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 194 L C 2.260 179.001 176.870 -0.215 0.000 1.094 194 L CA 1.988 56.760 54.840 -0.113 0.000 0.763 194 L CB -0.736 41.321 42.059 -0.002 0.000 0.908 194 L HN 0.197 nan 8.230 nan 0.000 0.437 195 A N -2.622 120.047 122.820 -0.253 0.000 2.132 195 A HA 0.039 4.358 4.320 -0.000 0.000 0.213 195 A C 0.627 177.782 177.584 -0.715 0.000 1.154 195 A CA 0.328 52.110 52.037 -0.425 0.000 0.753 195 A CB -0.328 18.426 19.000 -0.410 0.000 0.826 195 A HN 0.554 nan 8.150 nan 0.000 0.469 196 H N -0.274 118.468 119.070 -0.548 0.000 2.348 196 H HA 0.187 4.743 4.556 -0.000 0.000 0.232 196 H C -2.125 172.956 175.328 -0.412 0.000 1.419 196 H CA -1.403 54.313 56.048 -0.552 0.000 1.416 196 H CB 0.887 30.046 29.762 -1.004 0.000 1.510 196 H HN 0.335 nan 8.280 nan 0.000 0.507 197 P HA -0.122 nan 4.420 nan 0.000 0.225 197 P C 1.245 178.506 177.300 -0.064 0.000 1.156 197 P CA 0.936 63.814 63.100 -0.371 0.000 0.787 197 P CB 0.478 32.012 31.700 -0.278 0.000 0.802 198 E N 0.091 120.290 120.200 -0.001 0.000 2.489 198 E HA 0.125 4.475 4.350 -0.000 0.000 0.193 198 E C 0.469 177.162 176.600 0.155 0.000 1.057 198 E CA -0.231 56.213 56.400 0.074 0.000 0.866 198 E CB -0.561 29.157 29.700 0.031 0.000 0.916 198 E HN 0.016 nan 8.360 nan 0.000 0.500 199 A N 1.302 124.260 122.820 0.229 0.000 2.425 199 A HA 0.303 4.622 4.320 -0.000 0.000 0.249 199 A C 0.139 177.904 177.584 0.301 0.000 1.084 199 A CA -0.200 52.008 52.037 0.285 0.000 0.781 199 A CB 0.078 19.282 19.000 0.340 0.000 1.019 199 A HN 0.160 nan 8.150 nan 0.000 0.490 200 T N 3.812 118.503 114.554 0.228 0.000 2.727 200 T HA 0.405 4.755 4.350 -0.000 0.000 0.295 200 T C 0.053 174.799 174.700 0.077 0.000 0.915 200 T CA 0.044 62.252 62.100 0.180 0.000 1.066 200 T CB -0.243 68.737 68.868 0.186 0.000 0.891 200 T HN 0.406 nan 8.240 nan 0.000 0.516 201 L N 4.393 125.632 121.223 0.027 0.000 2.305 201 L HA 0.510 4.850 4.340 -0.000 0.000 0.281 201 L C 0.068 176.838 176.870 -0.168 0.000 1.085 201 L CA -0.582 54.196 54.840 -0.104 0.000 0.813 201 L CB 0.647 42.602 42.059 -0.173 0.000 1.157 201 L HN 0.535 nan 8.230 nan 0.000 0.436 202 I N 2.585 122.980 120.570 -0.292 0.000 2.411 202 I HA 0.353 4.523 4.170 -0.000 0.000 0.284 202 I C 0.585 176.582 176.117 -0.201 0.000 1.012 202 I CA -0.183 60.922 61.300 -0.325 0.000 1.119 202 I CB 1.827 39.471 38.000 -0.593 0.000 1.261 202 I HN 0.788 nan 8.210 nan 0.000 0.448 203 A N 5.076 127.821 122.820 -0.125 0.000 3.129 203 A HA 0.345 4.665 4.320 -0.000 0.000 0.200 203 A C 1.913 179.480 177.584 -0.029 0.000 1.924 203 A CA 1.028 53.023 52.037 -0.069 0.000 0.781 203 A CB -1.202 17.760 19.000 -0.063 0.000 1.283 203 A HN 0.722 nan 8.150 nan 0.000 0.467 204 G N -2.025 106.751 108.800 -0.040 0.000 2.464 204 G HA2 0.332 4.292 3.960 -0.000 0.000 0.217 204 G HA3 0.332 4.292 3.960 -0.000 0.000 0.217 204 G C 1.243 176.125 174.900 -0.031 0.000 1.138 204 G CA 0.984 46.067 45.100 -0.030 0.000 0.793 204 G HN 2.029 nan 8.290 nan 0.000 0.539 205 G N -0.462 108.294 108.800 -0.075 0.000 2.136 205 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.242 205 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.242 205 G C 1.168 175.986 174.900 -0.137 0.000 0.989 205 G CA 1.395 46.421 45.100 -0.124 0.000 0.682 205 G HN 1.250 nan 8.290 nan 0.000 0.522 206 T N -3.300 111.196 114.554 -0.097 0.000 3.160 206 T HA 0.243 4.593 4.350 -0.000 0.000 0.257 206 T C 1.284 175.919 174.700 -0.108 0.000 1.147 206 T CA 1.593 63.651 62.100 -0.072 0.000 1.064 206 T CB 0.250 69.111 68.868 -0.011 0.000 0.949 206 T HN 0.208 nan 8.240 nan 0.000 0.526 207 D N 0.375 120.651 120.400 -0.207 0.000 2.602 207 D HA 0.183 4.823 4.640 -0.000 0.000 0.284 207 D C 2.210 178.057 176.300 -0.755 0.000 1.065 207 D CA 0.251 54.075 54.000 -0.293 0.000 0.923 207 D CB 0.028 40.723 40.800 -0.175 0.000 1.373 207 D HN 0.258 nan 8.370 nan 0.000 0.492 208 V N 2.076 121.441 119.914 -0.915 0.000 2.343 208 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 208 V C 2.533 178.200 176.094 -0.711 0.000 1.051 208 V CA 2.177 63.661 62.300 -1.360 0.000 1.036 208 V CB -0.892 30.442 31.823 -0.815 0.000 0.654 208 V HN 0.231 nan 8.190 nan 0.000 0.451 209 S N 0.121 115.602 115.700 -0.364 0.000 2.423 209 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 209 S C 1.938 176.492 174.600 -0.077 0.000 1.014 209 S CA 1.166 59.279 58.200 -0.144 0.000 0.965 209 S CB -0.631 62.522 63.200 -0.079 0.000 0.785 209 S HN 0.521 nan 8.310 nan 0.000 0.495 210 L N -0.450 120.701 121.223 -0.120 0.000 2.191 210 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 210 L C 2.470 179.447 176.870 0.177 0.000 1.103 210 L CA 0.989 55.839 54.840 0.018 0.000 0.769 210 L CB -0.569 41.507 42.059 0.028 0.000 0.908 210 L HN 0.436 nan 8.230 nan 0.000 0.438 211 W N -1.347 119.971 121.300 0.030 0.000 2.425 211 W HA -0.065 4.595 4.660 -0.000 0.000 0.277 211 W C 2.350 178.889 176.519 0.032 0.000 1.231 211 W CA 0.387 57.750 57.345 0.031 0.000 1.248 211 W CB -1.092 28.385 29.460 0.029 0.000 1.117 211 W HN -0.023 nan 8.180 nan 0.000 0.568 212 V N 0.800 120.852 119.914 0.230 0.000 2.685 212 V HA -0.136 3.983 4.120 -0.000 0.000 0.244 212 V C 2.321 178.481 176.094 0.111 0.000 1.054 212 V CA 2.433 64.825 62.300 0.153 0.000 1.076 212 V CB -0.448 31.447 31.823 0.120 0.000 0.725 212 V HN 0.213 nan 8.190 nan 0.000 0.467 213 T N -3.336 111.274 114.554 0.093 0.000 3.067 213 T HA 0.046 4.396 4.350 -0.000 0.000 0.261 213 T C 1.618 176.364 174.700 0.076 0.000 1.110 213 T CA 0.593 62.737 62.100 0.074 0.000 1.113 213 T CB 0.118 69.019 68.868 0.056 0.000 0.917 213 T HN 0.340 nan 8.240 nan 0.000 0.499 214 K N 0.783 121.241 120.400 0.096 0.000 2.524 214 K HA 0.512 4.832 4.320 -0.000 0.000 0.210 214 K C 2.327 178.981 176.600 0.091 0.000 1.340 214 K CA 0.821 57.161 56.287 0.088 0.000 0.880 214 K CB -0.724 31.831 32.500 0.091 0.000 1.616 214 K HN 0.252 nan 8.250 nan 0.000 0.457 215 A N 1.872 124.764 122.820 0.120 0.000 2.239 215 A HA 0.102 4.422 4.320 -0.000 0.000 0.209 215 A C 0.658 178.293 177.584 0.086 0.000 1.171 215 A CA 0.269 52.363 52.037 0.096 0.000 0.768 215 A CB -0.847 18.213 19.000 0.099 0.000 0.790 215 A HN 0.408 nan 8.150 nan 0.000 0.478 216 L N -0.700 120.581 121.223 0.097 0.000 3.879 216 L HA -0.240 4.100 4.340 -0.000 0.000 0.481 216 L C 0.134 177.055 176.870 0.085 0.000 1.232 216 L CA 0.248 55.139 54.840 0.084 0.000 0.736 216 L CB -1.469 40.627 42.059 0.062 0.000 1.511 216 L HN 0.476 nan 8.230 nan 0.000 0.830 217 R N 0.270 120.840 120.500 0.116 0.000 2.474 217 R HA 0.375 4.715 4.340 -0.000 0.000 0.295 217 R C -0.056 176.314 176.300 0.118 0.000 0.980 217 R CA -0.967 55.198 56.100 0.108 0.000 0.934 217 R CB 1.700 32.071 30.300 0.119 0.000 1.101 217 R HN 0.040 nan 8.270 nan 0.000 0.469 218 D N 2.989 123.444 120.400 0.092 0.000 2.249 218 D HA 0.231 4.871 4.640 -0.000 0.000 0.246 218 D C -0.799 175.563 176.300 0.104 0.000 1.114 218 D CA -0.344 53.712 54.000 0.093 0.000 0.854 218 D CB 0.992 41.835 40.800 0.072 0.000 1.132 218 D HN 0.292 nan 8.370 nan 0.000 0.461 219 L N 6.099 127.393 121.223 0.118 0.000 2.324 219 L HA 0.383 4.723 4.340 -0.000 0.000 0.274 219 L C -1.928 175.009 176.870 0.111 0.000 1.012 219 L CA -1.590 53.328 54.840 0.130 0.000 0.859 219 L CB 1.519 43.675 42.059 0.161 0.000 1.224 219 L HN 0.204 nan 8.230 nan 0.000 0.429 220 P HA 0.152 nan 4.420 nan 0.000 0.279 220 P C -0.488 176.888 177.300 0.126 0.000 1.252 220 P CA -0.382 62.781 63.100 0.105 0.000 0.811 220 P CB 0.936 32.690 31.700 0.090 0.000 1.035 221 E N -0.894 119.391 120.200 0.142 0.000 3.301 221 E HA -0.099 4.251 4.350 -0.000 0.000 0.171 221 E C -1.350 175.383 176.600 0.222 0.000 2.011 221 E CA 0.230 56.746 56.400 0.194 0.000 0.763 221 E CB -0.676 29.133 29.700 0.181 0.000 1.050 221 E HN 0.168 nan 8.360 nan 0.000 0.342 222 V N 2.137 122.165 119.914 0.191 0.000 2.604 222 V HA 0.847 4.967 4.120 -0.000 0.000 0.305 222 V C 0.080 176.161 176.094 -0.022 0.000 1.043 222 V CA 0.000 62.327 62.300 0.045 0.000 0.888 222 V CB 1.922 33.701 31.823 -0.075 0.000 0.995 222 V HN 0.633 nan 8.190 nan 0.000 0.429 223 A N 4.051 126.773 122.820 -0.164 0.000 2.371 223 A HA 0.890 5.210 4.320 -0.000 0.000 0.311 223 A C -1.272 176.054 177.584 -0.430 0.000 1.068 223 A CA -0.390 51.463 52.037 -0.307 0.000 0.744 223 A CB 0.942 19.749 19.000 -0.323 0.000 1.239 223 A HN 0.623 nan 8.150 nan 0.000 0.435 224 F N 2.239 122.034 119.950 -0.258 0.000 2.385 224 F HA 0.358 4.885 4.527 -0.000 0.000 0.360 224 F C 0.973 176.642 175.800 -0.218 0.000 1.122 224 F CA -0.261 57.622 58.000 -0.195 0.000 1.090 224 F CB 1.587 40.495 39.000 -0.154 0.000 1.150 224 F HN 0.501 nan 8.300 nan 0.000 0.472 225 L N 1.566 122.764 121.223 -0.042 0.000 2.592 225 L HA 0.025 4.365 4.340 -0.000 0.000 0.227 225 L C 1.926 178.762 176.870 -0.057 0.000 1.127 225 L CA 0.296 55.073 54.840 -0.104 0.000 0.884 225 L CB -0.423 41.547 42.059 -0.149 0.000 1.065 225 L HN 0.648 nan 8.230 nan 0.000 0.457 226 S N -1.996 113.707 115.700 0.005 0.000 2.515 226 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 226 S C 1.319 175.817 174.600 -0.169 0.000 0.987 226 S CA 0.407 58.563 58.200 -0.072 0.000 0.936 226 S CB -0.493 62.663 63.200 -0.074 0.000 0.766 226 S HN 0.481 nan 8.310 nan 0.000 0.528 227 H N -0.049 118.950 119.070 -0.118 0.000 2.605 227 H HA 0.350 4.905 4.556 -0.000 0.000 0.308 227 H C -0.694 174.556 175.328 -0.131 0.000 1.080 227 H CA -0.353 55.616 56.048 -0.132 0.000 1.119 227 H CB -0.212 29.451 29.762 -0.166 0.000 1.479 227 H HN 0.357 nan 8.280 nan 0.000 0.537 228 C N 1.470 120.737 119.300 -0.055 0.000 2.294 228 C HA 0.155 4.615 4.460 -0.000 0.000 0.319 228 C C 1.652 176.604 174.990 -0.062 0.000 1.164 228 C CA -0.834 58.147 59.018 -0.061 0.000 1.497 228 C CB 0.652 28.344 27.740 -0.079 0.000 2.061 228 C HN 0.561 nan 8.230 nan 0.000 0.438 229 K N 1.422 121.791 120.400 -0.052 0.000 2.097 229 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 229 K C 1.555 178.130 176.600 -0.042 0.000 1.049 229 K CA 1.751 58.007 56.287 -0.051 0.000 0.933 229 K CB 0.086 32.561 32.500 -0.041 0.000 0.717 229 K HN 0.772 nan 8.250 nan 0.000 0.442 230 D N 0.914 121.297 120.400 -0.029 0.000 2.312 230 D HA -0.155 4.485 4.640 -0.000 0.000 0.211 230 D C 1.720 178.011 176.300 -0.014 0.000 0.964 230 D CA 0.714 54.704 54.000 -0.017 0.000 0.877 230 D CB -0.175 40.624 40.800 -0.000 0.000 0.924 230 D HN 0.182 nan 8.370 nan 0.000 0.515 231 L N -0.173 121.035 121.223 -0.025 0.000 2.307 231 L HA 0.232 4.572 4.340 -0.000 0.000 0.211 231 L C 1.308 178.154 176.870 -0.040 0.000 1.099 231 L CA 0.438 55.266 54.840 -0.021 0.000 0.816 231 L CB 0.069 42.103 42.059 -0.040 0.000 0.952 231 L HN 0.001 nan 8.230 nan 0.000 0.455 232 A N 0.327 123.113 122.820 -0.057 0.000 3.215 232 A HA 0.324 4.644 4.320 -0.000 0.000 0.269 232 A C -0.484 177.052 177.584 -0.080 0.000 1.517 232 A CA -0.334 51.659 52.037 -0.073 0.000 1.221 232 A CB -0.274 18.677 19.000 -0.081 0.000 1.160 232 A HN 0.203 nan 8.150 nan 0.000 0.620 233 Q N 0.594 120.345 119.800 -0.082 0.000 2.340 233 Q HA 0.491 4.831 4.340 -0.000 0.000 0.268 233 Q C -1.072 174.842 176.000 -0.142 0.000 1.031 233 Q CA -0.195 55.551 55.803 -0.094 0.000 0.804 233 Q CB 2.408 31.108 28.738 -0.062 0.000 1.286 233 Q HN 0.600 nan 8.270 nan 0.000 0.448 234 I N 3.026 123.473 120.570 -0.206 0.000 2.330 234 I HA 0.406 4.576 4.170 -0.000 0.000 0.286 234 I C 0.117 176.092 176.117 -0.238 0.000 1.025 234 I CA -0.272 60.819 61.300 -0.349 0.000 1.197 234 I CB 0.766 38.340 38.000 -0.710 0.000 1.358 234 I HN 0.225 nan 8.210 nan 0.000 0.467 235 R N 3.972 124.398 120.500 -0.125 0.000 2.892 235 R HA 0.509 4.848 4.340 -0.000 0.000 0.265 235 R C -0.756 175.590 176.300 0.075 0.000 1.025 235 R CA -0.961 55.129 56.100 -0.017 0.000 0.982 235 R CB 2.505 32.797 30.300 -0.014 0.000 1.185 235 R HN 0.479 nan 8.270 nan 0.000 0.484 236 E N 0.803 121.068 120.200 0.109 0.000 2.216 236 E HA 0.179 4.528 4.350 -0.000 0.000 0.279 236 E C -1.138 175.471 176.600 0.015 0.000 0.997 236 E CA -0.222 56.247 56.400 0.114 0.000 0.817 236 E CB 1.630 31.414 29.700 0.140 0.000 1.096 236 E HN 0.401 nan 8.360 nan 0.000 0.393 237 T N 3.392 117.920 114.554 -0.043 0.000 2.887 237 T HA 0.355 4.705 4.350 -0.000 0.000 0.288 237 T C -2.085 172.562 174.700 -0.089 0.000 1.021 237 T CA -2.373 59.696 62.100 -0.051 0.000 1.000 237 T CB 1.331 70.176 68.868 -0.037 0.000 1.034 237 T HN 0.245 nan 8.240 nan 0.000 0.467 238 P HA -0.106 nan 4.420 nan 0.000 0.218 238 P C 0.509 177.762 177.300 -0.078 0.000 1.146 238 P CA 1.395 64.458 63.100 -0.063 0.000 0.820 238 P CB -0.013 31.664 31.700 -0.039 0.000 0.778 239 D N -3.388 116.966 120.400 -0.076 0.000 2.349 239 D HA 0.288 4.928 4.640 -0.000 0.000 0.214 239 D C 1.190 177.431 176.300 -0.099 0.000 1.063 239 D CA 0.322 54.281 54.000 -0.068 0.000 0.847 239 D CB 0.230 41.007 40.800 -0.039 0.000 0.933 239 D HN 0.198 nan 8.370 nan 0.000 0.513 240 G N -0.632 108.057 108.800 -0.185 0.000 2.451 240 G HA2 0.119 4.079 3.960 -0.000 0.000 0.083 240 G HA3 0.119 4.079 3.960 -0.000 0.000 0.083 240 G C -1.744 172.846 174.900 -0.516 0.000 1.107 240 G CA -0.924 43.978 45.100 -0.331 0.000 1.117 240 G HN 0.120 nan 8.290 nan 0.000 0.454 241 Y N 1.075 121.438 120.300 0.106 0.000 2.329 241 Y HA 0.587 5.136 4.550 -0.000 0.000 0.328 241 Y C 0.652 176.560 175.900 0.013 0.000 0.992 241 Y CA -0.224 57.932 58.100 0.094 0.000 1.151 241 Y CB 2.322 40.923 38.460 0.235 0.000 1.150 241 Y HN 0.771 nan 8.280 nan 0.000 0.450 242 G N 4.447 113.305 108.800 0.098 0.000 2.356 242 G HA2 0.543 4.503 3.960 -0.000 0.000 0.300 242 G HA3 0.543 4.503 3.960 -0.000 0.000 0.300 242 G C -0.652 174.231 174.900 -0.028 0.000 1.107 242 G CA -0.381 44.732 45.100 0.023 0.000 0.960 242 G HN 0.632 nan 8.290 nan 0.000 0.418 243 I N 2.918 123.461 120.570 -0.045 0.000 2.328 243 I HA 0.293 4.463 4.170 -0.000 0.000 0.287 243 I C 1.190 177.260 176.117 -0.079 0.000 1.012 243 I CA -0.700 60.537 61.300 -0.106 0.000 1.195 243 I CB 1.629 39.556 38.000 -0.122 0.000 1.350 243 I HN 0.500 nan 8.210 nan 0.000 0.464 244 G N 3.660 112.411 108.800 -0.082 0.000 2.554 244 G HA2 0.258 4.218 3.960 -0.000 0.000 0.238 244 G HA3 0.258 4.218 3.960 -0.000 0.000 0.238 244 G C 1.000 175.870 174.900 -0.050 0.000 1.259 244 G CA 0.160 45.229 45.100 -0.052 0.000 0.843 244 G HN 0.830 nan 8.290 nan 0.000 0.582 245 A N 1.339 124.146 122.820 -0.022 0.000 1.933 245 A HA 0.072 4.392 4.320 -0.000 0.000 0.218 245 A C 2.528 180.089 177.584 -0.037 0.000 1.175 245 A CA 2.063 54.089 52.037 -0.019 0.000 0.628 245 A CB -0.647 18.366 19.000 0.022 0.000 0.814 245 A HN 1.109 nan 8.150 nan 0.000 0.444 246 G N -0.753 108.021 108.800 -0.044 0.000 2.679 246 G HA2 0.242 4.202 3.960 -0.000 0.000 0.212 246 G HA3 0.242 4.202 3.960 -0.000 0.000 0.212 246 G C 0.516 175.371 174.900 -0.076 0.000 1.137 246 G CA 0.425 45.488 45.100 -0.062 0.000 0.787 246 G HN 0.269 nan 8.290 nan 0.000 0.534 247 V N 2.296 122.161 119.914 -0.082 0.000 2.599 247 V HA 0.185 4.305 4.120 -0.000 0.000 0.300 247 V C 1.230 177.264 176.094 -0.100 0.000 1.034 247 V CA 0.151 62.392 62.300 -0.098 0.000 1.115 247 V CB 0.411 32.163 31.823 -0.117 0.000 0.934 247 V HN 0.421 nan 8.190 nan 0.000 0.485 248 T N 3.571 118.065 114.554 -0.100 0.000 2.899 248 T HA 0.270 4.620 4.350 -0.000 0.000 0.295 248 T C 1.281 175.898 174.700 -0.139 0.000 1.033 248 T CA -0.726 61.310 62.100 -0.107 0.000 1.084 248 T CB 0.751 69.565 68.868 -0.089 0.000 0.979 248 T HN 0.297 nan 8.240 nan 0.000 0.532 249 I N 1.645 122.098 120.570 -0.196 0.000 2.264 249 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 249 I C 2.946 178.949 176.117 -0.190 0.000 1.111 249 I CA 1.718 62.835 61.300 -0.304 0.000 1.382 249 I CB -2.283 35.355 38.000 -0.603 0.000 1.060 249 I HN 0.902 nan 8.210 nan 0.000 0.418 250 A N 1.200 123.946 122.820 -0.123 0.000 1.883 250 A HA -0.183 4.136 4.320 -0.000 0.000 0.217 250 A C 2.621 180.170 177.584 -0.058 0.000 1.186 250 A CA 2.472 54.466 52.037 -0.071 0.000 0.624 250 A CB -0.905 18.064 19.000 -0.052 0.000 0.822 250 A HN 0.432 nan 8.150 nan 0.000 0.444 251 A N -0.728 122.054 122.820 -0.063 0.000 1.877 251 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 251 A C 2.142 179.715 177.584 -0.017 0.000 1.186 251 A CA 1.759 53.770 52.037 -0.043 0.000 0.620 251 A CB -0.678 18.284 19.000 -0.064 0.000 0.822 251 A HN 0.759 nan 8.150 nan 0.000 0.443 252 L N -0.260 120.931 121.223 -0.052 0.000 2.191 252 L HA -0.102 4.237 4.340 -0.000 0.000 0.212 252 L C 2.400 179.279 176.870 0.015 0.000 1.103 252 L CA 2.129 56.955 54.840 -0.023 0.000 0.769 252 L CB -0.477 41.530 42.059 -0.087 0.000 0.908 252 L HN 0.465 nan 8.230 nan 0.000 0.438 253 R N -0.812 119.673 120.500 -0.026 0.000 2.073 253 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 253 R C 2.138 178.438 176.300 -0.001 0.000 1.120 253 R CA 1.166 57.256 56.100 -0.017 0.000 0.967 253 R CB -0.279 30.002 30.300 -0.031 0.000 0.862 253 R HN 0.463 nan 8.270 nan 0.000 0.436 254 A N 0.249 123.074 122.820 0.008 0.000 1.930 254 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 254 A C 1.895 179.491 177.584 0.020 0.000 1.175 254 A CA 0.973 53.012 52.037 0.004 0.000 0.627 254 A CB -0.639 18.363 19.000 0.005 0.000 0.815 254 A HN 0.512 nan 8.150 nan 0.000 0.443 255 F N 0.843 120.740 119.950 -0.089 0.000 2.259 255 F HA 0.093 4.620 4.527 -0.000 0.000 0.298 255 F C 2.267 177.991 175.800 -0.126 0.000 1.088 255 F CA 0.978 58.909 58.000 -0.115 0.000 1.358 255 F CB -0.131 38.791 39.000 -0.130 0.000 1.040 255 F HN 0.213 nan 8.300 nan 0.000 0.505 256 A N -0.445 122.331 122.820 -0.073 0.000 2.167 256 A HA -0.075 4.244 4.320 -0.000 0.000 0.214 256 A C 1.905 179.402 177.584 -0.146 0.000 1.151 256 A CA 1.091 53.062 52.037 -0.110 0.000 0.735 256 A CB -0.750 18.264 19.000 0.023 0.000 0.802 256 A HN 0.430 nan 8.150 nan 0.000 0.467 257 E N 0.025 120.140 120.200 -0.141 0.000 2.171 257 E HA -0.131 4.219 4.350 -0.000 0.000 0.197 257 E C 1.784 178.294 176.600 -0.150 0.000 0.997 257 E CA 1.619 57.949 56.400 -0.118 0.000 0.810 257 E CB -0.270 29.372 29.700 -0.098 0.000 0.738 257 E HN 0.557 nan 8.360 nan 0.000 0.467 258 G N -0.323 108.336 108.800 -0.236 0.000 2.726 258 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.221 258 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.221 258 G C -0.880 173.861 174.900 -0.264 0.000 1.327 258 G CA 0.292 45.250 45.100 -0.237 0.000 0.884 258 G HN 0.176 nan 8.290 nan 0.000 0.581 259 P HA -0.084 nan 4.420 nan 0.000 0.215 259 P C 0.161 177.148 177.300 -0.523 0.000 1.163 259 P CA 1.064 63.917 63.100 -0.412 0.000 0.894 259 P CB 0.010 31.400 31.700 -0.517 0.000 0.791 260 H N -3.232 115.752 119.070 -0.144 0.000 2.569 260 H HA 0.226 4.782 4.556 -0.000 0.000 0.247 260 H C -1.960 173.328 175.328 -0.067 0.000 1.346 260 H CA -1.604 54.404 56.048 -0.067 0.000 1.502 260 H CB 1.257 31.004 29.762 -0.025 0.000 1.512 260 H HN 0.090 nan 8.280 nan 0.000 0.502 261 P HA -0.108 nan 4.420 nan 0.000 0.220 261 P C 1.586 178.893 177.300 0.012 0.000 1.148 261 P CA 1.091 64.183 63.100 -0.014 0.000 0.803 261 P CB 0.383 32.063 31.700 -0.034 0.000 0.782 262 A N -0.843 121.996 122.820 0.031 0.000 1.969 262 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 262 A C 2.074 179.670 177.584 0.020 0.000 1.169 262 A CA 1.185 53.235 52.037 0.021 0.000 0.635 262 A CB -1.486 17.527 19.000 0.021 0.000 0.810 262 A HN 0.162 nan 8.150 nan 0.000 0.445 263 L N -0.541 120.706 121.223 0.040 0.000 2.072 263 L HA 0.095 4.435 4.340 -0.000 0.000 0.205 263 L C 2.630 179.513 176.870 0.022 0.000 1.079 263 L CA 1.918 56.774 54.840 0.026 0.000 0.752 263 L CB -0.629 41.443 42.059 0.022 0.000 0.906 263 L HN 0.296 nan 8.230 nan 0.000 0.436 264 A N -0.643 122.188 122.820 0.018 0.000 1.972 264 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 264 A C 2.275 179.867 177.584 0.013 0.000 1.169 264 A CA 1.377 53.418 52.037 0.006 0.000 0.635 264 A CB -1.413 17.579 19.000 -0.013 0.000 0.810 264 A HN 0.517 nan 8.150 nan 0.000 0.446 265 G N -0.408 108.403 108.800 0.018 0.000 2.403 265 G HA2 -0.057 3.902 3.960 -0.000 0.000 0.216 265 G HA3 -0.057 3.902 3.960 -0.000 0.000 0.216 265 G C 1.483 176.412 174.900 0.049 0.000 1.154 265 G CA 1.100 46.216 45.100 0.027 0.000 0.784 265 G HN 0.454 nan 8.290 nan 0.000 0.538 266 L N 0.341 121.595 121.223 0.051 0.000 2.044 266 L HA 0.247 4.587 4.340 -0.000 0.000 0.205 266 L C 2.534 179.475 176.870 0.119 0.000 1.075 266 L CA 1.145 56.033 54.840 0.080 0.000 0.747 266 L CB -0.290 41.807 42.059 0.063 0.000 0.903 266 L HN 0.140 nan 8.230 nan 0.000 0.435 267 L N -0.493 120.787 121.223 0.095 0.000 2.549 267 L HA -0.135 4.205 4.340 -0.000 0.000 0.229 267 L C 2.607 179.546 176.870 0.116 0.000 1.158 267 L CA 0.591 55.496 54.840 0.108 0.000 0.842 267 L CB -0.602 41.447 42.059 -0.016 0.000 0.952 267 L HN 0.338 nan 8.230 nan 0.000 0.452 268 R N 0.919 121.471 120.500 0.086 0.000 2.070 268 R HA -0.132 4.208 4.340 -0.000 0.000 0.233 268 R C 1.935 178.298 176.300 0.105 0.000 1.137 268 R CA 1.430 57.573 56.100 0.072 0.000 0.945 268 R CB 0.005 30.332 30.300 0.045 0.000 0.845 268 R HN 0.263 nan 8.270 nan 0.000 0.430 269 R N -0.517 120.057 120.500 0.124 0.000 2.335 269 R HA 0.026 4.366 4.340 -0.000 0.000 0.223 269 R C -0.268 176.112 176.300 0.135 0.000 0.940 269 R CA -0.277 55.897 56.100 0.124 0.000 1.086 269 R CB -0.025 30.353 30.300 0.130 0.000 1.073 269 R HN 0.097 nan 8.270 nan 0.000 0.504 270 F N 1.612 121.578 119.950 0.028 0.000 2.466 270 F HA 0.166 4.693 4.527 -0.000 0.000 0.363 270 F C 1.103 176.911 175.800 0.014 0.000 1.109 270 F CA 0.165 58.177 58.000 0.020 0.000 1.161 270 F CB 0.195 39.203 39.000 0.014 0.000 1.117 270 F HN 0.231 nan 8.300 nan 0.000 0.539 271 A N 3.384 126.154 122.820 -0.084 0.000 5.318 271 A HA -0.287 4.033 4.320 -0.000 0.000 0.329 271 A C 0.527 178.146 177.584 0.059 0.000 1.789 271 A CA 1.694 53.724 52.037 -0.012 0.000 0.711 271 A CB -2.039 17.000 19.000 0.064 0.000 1.398 271 A HN 1.645 nan 8.150 nan 0.000 0.392 272 S N -1.955 113.793 115.700 0.080 0.000 2.685 272 S HA 0.626 5.096 4.470 -0.000 0.000 0.282 272 S C 0.236 174.869 174.600 0.055 0.000 1.159 272 S CA 0.697 58.928 58.200 0.052 0.000 0.833 272 S CB 1.742 64.952 63.200 0.017 0.000 1.151 272 S HN 1.229 nan 8.310 nan 0.000 0.485 273 E N 0.556 120.773 120.200 0.028 0.000 2.118 273 E HA -0.145 4.204 4.350 -0.000 0.000 0.195 273 E C 1.825 178.427 176.600 0.004 0.000 0.992 273 E CA 1.871 58.279 56.400 0.014 0.000 0.804 273 E CB -0.375 29.327 29.700 0.003 0.000 0.741 273 E HN 0.668 nan 8.360 nan 0.000 0.458 274 Q N -0.877 118.920 119.800 -0.004 0.000 2.124 274 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 274 Q C 2.143 178.141 176.000 -0.003 0.000 0.977 274 Q CA 1.587 57.381 55.803 -0.015 0.000 0.850 274 Q CB 0.036 28.756 28.738 -0.029 0.000 0.901 274 Q HN 0.211 nan 8.270 nan 0.000 0.429 275 V N 0.038 119.965 119.914 0.022 0.000 2.346 275 V HA -0.159 3.961 4.120 -0.000 0.000 0.244 275 V C 1.994 178.120 176.094 0.054 0.000 1.037 275 V CA 1.516 63.842 62.300 0.044 0.000 1.029 275 V CB -0.426 31.444 31.823 0.078 0.000 0.663 275 V HN 0.245 nan 8.190 nan 0.000 0.454 276 R N 0.041 120.580 120.500 0.065 0.000 2.159 276 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 276 R C 2.288 178.573 176.300 -0.026 0.000 1.131 276 R CA 1.044 57.158 56.100 0.024 0.000 0.982 276 R CB -0.218 30.095 30.300 0.022 0.000 0.868 276 R HN 0.514 nan 8.270 nan 0.000 0.453 277 Q N -0.261 119.526 119.800 -0.022 0.000 2.369 277 Q HA -0.069 4.271 4.340 -0.000 0.000 0.206 277 Q C 1.887 177.856 176.000 -0.052 0.000 0.963 277 Q CA 1.299 57.077 55.803 -0.041 0.000 0.894 277 Q CB 0.491 29.205 28.738 -0.040 0.000 0.965 277 Q HN 0.421 nan 8.270 nan 0.000 0.475 278 V N -4.958 114.931 119.914 -0.042 0.000 3.480 278 V HA 0.479 4.599 4.120 -0.000 0.000 0.263 278 V C 0.823 176.894 176.094 -0.038 0.000 1.442 278 V CA 0.109 62.380 62.300 -0.048 0.000 1.053 278 V CB -0.181 31.614 31.823 -0.047 0.000 0.846 278 V HN -0.002 nan 8.190 nan 0.000 0.440 279 A N 2.536 125.345 122.820 -0.018 0.000 2.477 279 A HA 0.592 4.912 4.320 -0.000 0.000 0.246 279 A C 0.645 178.198 177.584 -0.052 0.000 1.078 279 A CA 0.842 52.879 52.037 -0.000 0.000 0.770 279 A CB -0.203 18.850 19.000 0.088 0.000 1.011 279 A HN 0.884 nan 8.150 nan 0.000 0.494 280 T N -0.270 114.259 114.554 -0.041 0.000 2.950 280 T HA 0.571 4.921 4.350 -0.000 0.000 0.288 280 T C 0.956 175.621 174.700 -0.057 0.000 1.035 280 T CA -0.364 61.698 62.100 -0.064 0.000 1.028 280 T CB 0.810 69.647 68.868 -0.050 0.000 1.109 280 T HN 0.404 nan 8.240 nan 0.000 0.514 281 I N 0.685 121.210 120.570 -0.075 0.000 2.353 281 I HA 0.162 4.332 4.170 -0.000 0.000 0.248 281 I C 2.778 178.897 176.117 0.004 0.000 1.119 281 I CA 0.921 62.193 61.300 -0.048 0.000 1.417 281 I CB -0.950 37.012 38.000 -0.064 0.000 1.078 281 I HN 0.838 nan 8.210 nan 0.000 0.421 282 G N 1.296 110.092 108.800 -0.007 0.000 2.446 282 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 282 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 282 G C 1.757 176.685 174.900 0.047 0.000 1.168 282 G CA 0.945 46.052 45.100 0.011 0.000 0.771 282 G HN 0.498 nan 8.290 nan 0.000 0.551 283 G N 0.327 109.150 108.800 0.038 0.000 2.402 283 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 283 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 283 G C 1.636 176.604 174.900 0.113 0.000 1.162 283 G CA 1.016 46.151 45.100 0.059 0.000 0.777 283 G HN 0.515 nan 8.290 nan 0.000 0.539 284 N N 0.223 118.997 118.700 0.123 0.000 2.166 284 N HA -0.059 4.681 4.740 -0.000 0.000 0.186 284 N C 2.196 177.843 175.510 0.228 0.000 1.019 284 N CA 0.873 54.036 53.050 0.188 0.000 0.856 284 N CB -0.084 38.529 38.487 0.212 0.000 0.993 284 N HN 0.373 nan 8.380 nan 0.000 0.426 285 I N 0.686 121.397 120.570 0.235 0.000 2.400 285 I HA -0.068 4.101 4.170 -0.000 0.000 0.248 285 I C 2.422 178.830 176.117 0.484 0.000 1.109 285 I CA 0.580 62.111 61.300 0.385 0.000 1.425 285 I CB -0.209 37.931 38.000 0.233 0.000 1.094 285 I HN 0.065 nan 8.210 nan 0.000 0.425 286 A N 0.675 123.681 122.820 0.310 0.000 2.067 286 A HA -0.218 4.101 4.320 -0.000 0.000 0.219 286 A C 1.986 179.754 177.584 0.306 0.000 1.158 286 A CA 1.943 54.182 52.037 0.337 0.000 0.661 286 A CB -0.765 18.361 19.000 0.210 0.000 0.801 286 A HN 0.450 nan 8.150 nan 0.000 0.452 287 N N -0.157 118.698 118.700 0.258 0.000 2.270 287 N HA 0.044 4.784 4.740 -0.000 0.000 0.181 287 N C 1.087 176.712 175.510 0.192 0.000 1.016 287 N CA 1.397 54.575 53.050 0.213 0.000 0.870 287 N CB -0.317 38.274 38.487 0.172 0.000 0.979 287 N HN 0.601 nan 8.380 nan 0.000 0.431 288 G N 0.226 109.196 108.800 0.284 0.000 2.350 288 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.298 288 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.298 288 G C -0.188 174.702 174.900 -0.017 0.000 1.037 288 G CA 0.741 46.002 45.100 0.268 0.000 1.074 288 G HN 0.565 nan 8.290 nan 0.000 0.511 289 S N 0.484 116.165 115.700 -0.032 0.000 2.545 289 S HA 0.593 5.062 4.470 -0.000 0.000 0.275 289 S C 0.172 174.700 174.600 -0.120 0.000 1.299 289 S CA -0.757 57.402 58.200 -0.068 0.000 1.048 289 S CB 1.290 64.484 63.200 -0.009 0.000 0.938 289 S HN 0.212 nan 8.310 nan 0.000 0.496 290 P HA 0.007 nan 4.420 nan 0.000 0.226 290 P C 0.766 178.046 177.300 -0.035 0.000 1.153 290 P CA 0.961 64.038 63.100 -0.039 0.000 0.777 290 P CB -0.118 31.633 31.700 0.085 0.000 0.794 291 I N -2.095 118.462 120.570 -0.021 0.000 3.956 291 I HA 0.244 4.414 4.170 -0.000 0.000 0.333 291 I C 1.269 177.358 176.117 -0.046 0.000 1.302 291 I CA -0.359 60.925 61.300 -0.026 0.000 1.122 291 I CB -0.445 37.547 38.000 -0.013 0.000 1.013 291 I HN -0.210 nan 8.210 nan 0.000 0.405 292 G N 1.511 110.284 108.800 -0.044 0.000 2.340 292 G HA2 0.018 3.978 3.960 -0.000 0.000 0.245 292 G HA3 0.018 3.978 3.960 -0.000 0.000 0.245 292 G C 0.171 175.080 174.900 0.016 0.000 1.294 292 G CA -0.120 44.972 45.100 -0.013 0.000 0.896 292 G HN 0.163 nan 8.290 nan 0.000 0.522 293 D N 2.022 122.466 120.400 0.074 0.000 2.346 293 D HA -0.015 4.625 4.640 -0.000 0.000 0.206 293 D C 2.374 178.789 176.300 0.191 0.000 1.001 293 D CA 0.846 54.917 54.000 0.118 0.000 0.871 293 D CB 0.157 41.019 40.800 0.103 0.000 0.943 293 D HN 0.507 nan 8.370 nan 0.000 0.518 294 G N 2.432 111.394 108.800 0.270 0.000 2.511 294 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.216 294 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.216 294 G C -0.703 174.259 174.900 0.105 0.000 1.218 294 G CA 0.572 45.771 45.100 0.164 0.000 0.788 294 G HN 0.246 nan 8.290 nan 0.000 0.560 295 P HA -0.083 nan 4.420 nan 0.000 0.215 295 P C -1.295 176.038 177.300 0.056 0.000 1.157 295 P CA 2.034 65.196 63.100 0.102 0.000 0.874 295 P CB -0.838 30.847 31.700 -0.025 0.000 0.790 296 P HA -0.176 nan 4.420 nan 0.000 0.216 296 P C 1.431 178.718 177.300 -0.022 0.000 1.150 296 P CA 2.125 65.217 63.100 -0.013 0.000 0.843 296 P CB -0.616 31.064 31.700 -0.032 0.000 0.787 297 A N -0.642 122.174 122.820 -0.006 0.000 1.872 297 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 297 A C 2.149 179.726 177.584 -0.012 0.000 1.187 297 A CA 1.320 53.345 52.037 -0.020 0.000 0.614 297 A CB -1.556 17.441 19.000 -0.005 0.000 0.826 297 A HN 0.104 nan 8.150 nan 0.000 0.442 298 L N -0.649 120.582 121.223 0.014 0.000 2.217 298 L HA -0.079 4.261 4.340 -0.000 0.000 0.211 298 L C 2.319 179.211 176.870 0.037 0.000 1.107 298 L CA 0.673 55.523 54.840 0.015 0.000 0.783 298 L CB -0.540 41.541 42.059 0.037 0.000 0.919 298 L HN 0.351 nan 8.230 nan 0.000 0.442 299 I N 0.359 120.967 120.570 0.064 0.000 2.193 299 I HA -0.200 3.970 4.170 -0.000 0.000 0.240 299 I C 2.828 178.967 176.117 0.038 0.000 1.084 299 I CA 1.102 62.448 61.300 0.076 0.000 1.365 299 I CB -0.459 37.610 38.000 0.114 0.000 1.064 299 I HN 0.143 nan 8.210 nan 0.000 0.410 300 A N 1.377 124.201 122.820 0.007 0.000 2.024 300 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 300 A C 2.184 179.762 177.584 -0.009 0.000 1.164 300 A CA 2.092 54.116 52.037 -0.021 0.000 0.643 300 A CB -0.773 18.182 19.000 -0.074 0.000 0.806 300 A HN 0.651 nan 8.150 nan 0.000 0.451 301 M N -2.791 116.806 119.600 -0.005 0.000 2.475 301 M HA 0.507 4.987 4.480 -0.000 0.000 0.261 301 M C 0.859 177.166 176.300 0.012 0.000 1.177 301 M CA 0.470 55.773 55.300 0.004 0.000 0.979 301 M CB -0.111 32.472 32.600 -0.027 0.000 1.482 301 M HN 0.553 nan 8.290 nan 0.000 0.484 302 G N 1.529 110.341 108.800 0.020 0.000 2.338 302 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.296 302 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.296 302 G C 0.054 174.966 174.900 0.021 0.000 1.040 302 G CA 0.228 45.344 45.100 0.027 0.000 1.004 302 G HN 1.030 nan 8.290 nan 0.000 0.509 303 A N -0.054 122.775 122.820 0.015 0.000 2.316 303 A HA 0.857 5.177 4.320 -0.000 0.000 0.284 303 A C 0.797 178.387 177.584 0.011 0.000 1.115 303 A CA 0.537 52.579 52.037 0.008 0.000 0.812 303 A CB 0.860 19.857 19.000 -0.005 0.000 1.064 303 A HN 1.986 nan 8.150 nan 0.000 0.489 304 S N 1.866 117.565 115.700 -0.001 0.000 2.462 304 S HA 0.573 5.043 4.470 -0.000 0.000 0.294 304 S C -0.394 174.182 174.600 -0.041 0.000 1.144 304 S CA -0.637 57.555 58.200 -0.014 0.000 1.088 304 S CB 0.890 64.081 63.200 -0.014 0.000 1.009 304 S HN 0.888 nan 8.310 nan 0.000 0.484 305 L N 2.975 124.156 121.223 -0.070 0.000 2.436 305 L HA 0.597 4.937 4.340 -0.000 0.000 0.265 305 L C -0.148 176.641 176.870 -0.134 0.000 1.168 305 L CA 0.684 55.441 54.840 -0.138 0.000 0.815 305 L CB 1.349 43.256 42.059 -0.254 0.000 1.109 305 L HN 0.908 nan 8.230 nan 0.000 0.462 306 T N 5.060 119.523 114.554 -0.153 0.000 2.881 306 T HA 0.558 4.908 4.350 -0.000 0.000 0.291 306 T C -0.578 174.016 174.700 -0.177 0.000 0.990 306 T CA -0.399 61.620 62.100 -0.134 0.000 0.976 306 T CB 0.885 69.700 68.868 -0.088 0.000 0.970 306 T HN 0.415 nan 8.240 nan 0.000 0.438 307 L N 2.452 123.561 121.223 -0.191 0.000 2.322 307 L HA 0.747 5.086 4.340 -0.000 0.000 0.269 307 L C 0.209 176.901 176.870 -0.296 0.000 1.012 307 L CA -1.113 53.582 54.840 -0.241 0.000 0.815 307 L CB 1.783 43.728 42.059 -0.191 0.000 1.295 307 L HN 0.385 nan 8.230 nan 0.000 0.438 308 R N 1.529 121.706 120.500 -0.538 0.000 2.538 308 R HA 0.380 4.720 4.340 -0.000 0.000 0.292 308 R C -1.109 174.826 176.300 -0.609 0.000 1.008 308 R CA -0.724 55.013 56.100 -0.605 0.000 0.896 308 R CB 1.510 31.379 30.300 -0.718 0.000 1.187 308 R HN 0.516 nan 8.270 nan 0.000 0.440 309 R N 3.488 123.837 120.500 -0.251 0.000 2.396 309 R HA 0.241 4.581 4.340 -0.000 0.000 0.292 309 R C 0.225 176.516 176.300 -0.015 0.000 1.240 309 R CA 0.836 56.877 56.100 -0.098 0.000 1.270 309 R CB 0.827 31.087 30.300 -0.067 0.000 1.108 309 R HN 1.030 nan 8.270 nan 0.000 0.573 310 G N 2.712 111.562 108.800 0.084 0.000 4.430 310 G HA2 -0.456 3.504 3.960 -0.000 0.000 0.332 310 G HA3 -0.456 3.504 3.960 -0.000 0.000 0.332 310 G C 0.630 175.581 174.900 0.086 0.000 1.338 310 G CA 0.786 45.958 45.100 0.121 0.000 1.024 310 G HN 0.519 nan 8.290 nan 0.000 0.750 311 Q N 0.913 120.735 119.800 0.036 0.000 2.423 311 Q HA 0.254 4.594 4.340 -0.000 0.000 0.231 311 Q C 0.934 176.928 176.000 -0.011 0.000 0.894 311 Q CA 0.899 56.715 55.803 0.022 0.000 0.938 311 Q CB -0.029 28.721 28.738 0.021 0.000 1.079 311 Q HN 0.647 nan 8.270 nan 0.000 0.552 312 E N 1.306 121.490 120.200 -0.026 0.000 2.502 312 E HA -0.025 4.325 4.350 -0.000 0.000 0.261 312 E C -0.457 176.097 176.600 -0.076 0.000 0.974 312 E CA 0.440 56.813 56.400 -0.045 0.000 0.936 312 E CB 0.429 30.102 29.700 -0.046 0.000 0.926 312 E HN 0.128 nan 8.360 nan 0.000 0.459 313 R N 2.307 122.767 120.500 -0.066 0.000 2.502 313 R HA 0.310 4.650 4.340 -0.000 0.000 0.300 313 R C -0.622 175.636 176.300 -0.070 0.000 0.984 313 R CA -0.501 55.549 56.100 -0.083 0.000 0.882 313 R CB 1.079 31.341 30.300 -0.064 0.000 1.180 313 R HN 0.357 nan 8.270 nan 0.000 0.444 314 R N 2.684 123.133 120.500 -0.085 0.000 2.514 314 R HA 0.441 4.781 4.340 -0.000 0.000 0.301 314 R C -0.563 175.693 176.300 -0.073 0.000 0.962 314 R CA -0.849 55.212 56.100 -0.066 0.000 0.882 314 R CB 2.131 32.398 30.300 -0.057 0.000 1.143 314 R HN 0.346 nan 8.270 nan 0.000 0.452 315 R N 4.329 124.797 120.500 -0.053 0.000 2.599 315 R HA 0.560 4.899 4.340 -0.000 0.000 0.295 315 R C -1.039 175.239 176.300 -0.037 0.000 0.963 315 R CA -0.506 55.563 56.100 -0.052 0.000 0.883 315 R CB 1.660 31.936 30.300 -0.041 0.000 1.171 315 R HN 0.772 nan 8.270 nan 0.000 0.450 316 M N 2.041 121.617 119.600 -0.039 0.000 2.682 316 M HA 0.537 5.017 4.480 -0.000 0.000 0.272 316 M C -2.963 173.332 176.300 -0.009 0.000 1.232 316 M CA -2.165 53.126 55.300 -0.015 0.000 0.849 316 M CB 2.727 35.327 32.600 -0.001 0.000 1.695 316 M HN 0.222 nan 8.290 nan 0.000 0.481 317 P HA 0.149 nan 4.420 nan 0.000 0.271 317 P C 0.529 177.859 177.300 0.050 0.000 1.216 317 P CA -0.402 62.717 63.100 0.031 0.000 0.771 317 P CB 0.626 32.352 31.700 0.043 0.000 0.864 318 L N 4.292 125.553 121.223 0.063 0.000 2.021 318 L HA -0.265 4.075 4.340 -0.000 0.000 0.215 318 L C 2.212 179.202 176.870 0.200 0.000 1.074 318 L CA 2.015 56.917 54.840 0.102 0.000 0.760 318 L CB -1.024 41.127 42.059 0.153 0.000 0.889 318 L HN 0.467 nan 8.230 nan 0.000 0.433 319 E N -1.124 119.219 120.200 0.238 0.000 2.171 319 E HA -0.285 4.065 4.350 -0.000 0.000 0.197 319 E C 1.420 178.164 176.600 0.239 0.000 0.997 319 E CA 1.783 58.368 56.400 0.308 0.000 0.810 319 E CB -0.932 28.894 29.700 0.211 0.000 0.738 319 E HN 0.549 nan 8.360 nan 0.000 0.467 320 D N -0.001 120.483 120.400 0.139 0.000 2.378 320 D HA -0.056 4.584 4.640 -0.000 0.000 0.222 320 D C 1.359 177.699 176.300 0.066 0.000 0.980 320 D CA 0.357 54.412 54.000 0.092 0.000 0.907 320 D CB -0.463 40.377 40.800 0.066 0.000 0.899 320 D HN 0.207 nan 8.370 nan 0.000 0.527 321 F N 0.560 120.392 119.950 -0.197 0.000 2.234 321 F HA 0.080 4.607 4.527 -0.000 0.000 0.296 321 F C 0.304 175.857 175.800 -0.412 0.000 1.089 321 F CA 0.245 58.002 58.000 -0.405 0.000 1.343 321 F CB -0.149 38.430 39.000 -0.701 0.000 1.040 321 F HN -0.265 nan 8.300 nan 0.000 0.498 322 F N 1.931 121.831 119.950 -0.083 0.000 2.377 322 F HA 0.243 4.770 4.527 -0.000 0.000 0.360 322 F C 0.936 176.682 175.800 -0.091 0.000 1.147 322 F CA -0.494 57.401 58.000 -0.175 0.000 1.170 322 F CB 0.062 39.039 39.000 -0.038 0.000 1.339 322 F HN -0.135 nan 8.300 nan 0.000 0.552 323 L N 0.776 121.988 121.223 -0.018 0.000 1.993 323 L HA 0.072 4.412 4.340 -0.000 0.000 0.206 323 L C 0.907 177.809 176.870 0.054 0.000 1.074 323 L CA 1.265 56.111 54.840 0.011 0.000 0.746 323 L CB -0.216 41.824 42.059 -0.032 0.000 0.896 323 L HN 0.471 nan 8.230 nan 0.000 0.435 324 E N -2.355 117.874 120.200 0.047 0.000 2.446 324 E HA 0.223 4.573 4.350 -0.000 0.000 0.267 324 E C -1.605 175.057 176.600 0.104 0.000 0.955 324 E CA -0.942 55.510 56.400 0.087 0.000 0.842 324 E CB 1.515 31.262 29.700 0.077 0.000 1.504 324 E HN -0.043 nan 8.360 nan 0.000 0.438 325 Y N 1.860 122.177 120.300 0.028 0.000 2.544 325 Y HA -0.030 4.520 4.550 -0.000 0.000 0.330 325 Y C 0.553 176.464 175.900 0.019 0.000 1.136 325 Y CA 0.533 58.648 58.100 0.025 0.000 1.417 325 Y CB 0.296 38.767 38.460 0.018 0.000 1.229 325 Y HN 0.447 nan 8.280 nan 0.000 0.532 326 R N 2.412 122.689 120.500 -0.372 0.000 3.758 326 R HA -0.253 4.087 4.340 -0.000 0.000 0.299 326 R C -0.895 175.366 176.300 -0.064 0.000 1.182 326 R CA 1.272 57.255 56.100 -0.194 0.000 0.809 326 R CB -1.456 28.809 30.300 -0.059 0.000 1.249 326 R HN 0.629 nan 8.270 nan 0.000 0.497 327 K N 1.030 121.393 120.400 -0.061 0.000 2.690 327 K HA 0.286 4.606 4.320 -0.000 0.000 0.243 327 K C -0.959 175.567 176.600 -0.124 0.000 0.982 327 K CA -0.365 55.889 56.287 -0.055 0.000 0.955 327 K CB 1.109 33.604 32.500 -0.008 0.000 1.185 327 K HN -0.059 nan 8.250 nan 0.000 0.467 328 Q N 1.168 120.836 119.800 -0.220 0.000 2.351 328 Q HA 0.293 4.633 4.340 -0.000 0.000 0.273 328 Q C -1.058 174.714 176.000 -0.379 0.000 1.077 328 Q CA -0.839 54.652 55.803 -0.520 0.000 0.843 328 Q CB 1.576 29.721 28.738 -0.988 0.000 1.367 328 Q HN 0.431 nan 8.270 nan 0.000 0.449 329 D N 1.394 121.534 120.400 -0.434 0.000 2.597 329 D HA 0.043 4.682 4.640 -0.000 0.000 0.228 329 D C -0.914 175.450 176.300 0.107 0.000 1.120 329 D CA 0.169 54.117 54.000 -0.088 0.000 1.083 329 D CB -0.064 40.739 40.800 0.007 0.000 1.116 329 D HN 0.251 nan 8.370 nan 0.000 0.487 330 R N 2.112 122.658 120.500 0.077 0.000 2.476 330 R HA 0.333 4.673 4.340 -0.000 0.000 0.305 330 R C -0.318 176.040 176.300 0.097 0.000 0.965 330 R CA -0.821 55.383 56.100 0.173 0.000 0.867 330 R CB 0.950 31.387 30.300 0.229 0.000 1.176 330 R HN 0.039 nan 8.270 nan 0.000 0.447 331 R N 3.788 124.337 120.500 0.081 0.000 2.531 331 R HA 0.288 4.628 4.340 -0.000 0.000 0.273 331 R C -2.328 173.992 176.300 0.033 0.000 1.070 331 R CA -2.065 54.056 56.100 0.036 0.000 1.112 331 R CB 0.500 30.805 30.300 0.009 0.000 1.049 331 R HN 0.481 nan 8.270 nan 0.000 0.508 332 P HA 0.052 nan 4.420 nan 0.000 0.267 332 P C 0.594 177.798 177.300 -0.161 0.000 1.205 332 P CA 0.666 63.719 63.100 -0.078 0.000 0.765 332 P CB 0.510 32.160 31.700 -0.083 0.000 0.828 333 G N 1.677 110.250 108.800 -0.377 0.000 2.179 333 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 333 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 333 G C 0.076 174.945 174.900 -0.051 0.000 0.977 333 G CA -0.054 44.772 45.100 -0.456 0.000 0.641 333 G HN 0.606 nan 8.290 nan 0.000 0.533 334 E N 0.058 120.331 120.200 0.121 0.000 2.166 334 E HA 0.662 5.012 4.350 -0.000 0.000 0.275 334 E C 0.018 176.875 176.600 0.428 0.000 0.941 334 E CA -1.242 55.264 56.400 0.176 0.000 0.784 334 E CB 0.631 30.353 29.700 0.037 0.000 1.115 334 E HN 0.455 nan 8.360 nan 0.000 0.399 335 F N 1.278 121.389 119.950 0.268 0.000 2.579 335 F HA 0.583 5.110 4.527 -0.000 0.000 0.324 335 F C -0.832 174.988 175.800 0.033 0.000 1.058 335 F CA -1.466 56.615 58.000 0.136 0.000 0.944 335 F CB 0.463 39.488 39.000 0.041 0.000 1.245 335 F HN 0.039 nan 8.300 nan 0.000 0.477 336 V N 1.941 121.960 119.914 0.176 0.000 2.485 336 V HA 0.028 4.148 4.120 -0.000 0.000 0.287 336 V C 0.782 176.983 176.094 0.179 0.000 1.022 336 V CA 0.403 62.712 62.300 0.015 0.000 1.067 336 V CB 0.683 32.474 31.823 -0.054 0.000 0.967 336 V HN 1.060 nan 8.190 nan 0.000 0.479 337 E N 3.165 123.392 120.200 0.045 0.000 2.206 337 E HA 0.115 4.465 4.350 -0.000 0.000 0.195 337 E C 0.649 177.279 176.600 0.049 0.000 0.935 337 E CA 0.813 57.294 56.400 0.136 0.000 0.875 337 E CB 0.716 30.435 29.700 0.031 0.000 0.841 337 E HN 0.874 nan 8.360 nan 0.000 0.477 338 S N -0.899 114.786 115.700 -0.024 0.000 2.636 338 S HA 0.474 4.944 4.470 -0.000 0.000 0.266 338 S C -0.764 173.798 174.600 -0.064 0.000 1.147 338 S CA -0.523 57.655 58.200 -0.037 0.000 0.815 338 S CB 1.442 64.626 63.200 -0.026 0.000 1.119 338 S HN 0.215 nan 8.310 nan 0.000 0.470 339 V N -1.791 118.093 119.914 -0.051 0.000 3.046 339 V HA 0.979 5.099 4.120 -0.000 0.000 0.316 339 V C -0.849 175.232 176.094 -0.022 0.000 1.104 339 V CA -0.664 61.609 62.300 -0.045 0.000 1.006 339 V CB 1.583 33.384 31.823 -0.036 0.000 1.058 339 V HN 1.110 nan 8.190 nan 0.000 0.440 340 T N 3.718 118.266 114.554 -0.010 0.000 2.963 340 T HA 0.575 4.925 4.350 -0.000 0.000 0.328 340 T C -0.407 174.311 174.700 0.030 0.000 1.048 340 T CA -0.282 61.826 62.100 0.014 0.000 1.033 340 T CB 0.576 69.445 68.868 0.001 0.000 1.010 340 T HN 0.681 nan 8.240 nan 0.000 0.469 341 L N 4.579 125.846 121.223 0.073 0.000 2.418 341 L HA 0.478 4.817 4.340 -0.000 0.000 0.265 341 L C -1.825 175.126 176.870 0.136 0.000 1.143 341 L CA -2.341 52.541 54.840 0.070 0.000 0.809 341 L CB 0.470 42.555 42.059 0.045 0.000 1.124 341 L HN 0.278 nan 8.230 nan 0.000 0.456 342 P HA 0.089 nan 4.420 nan 0.000 0.274 342 P C -0.131 177.338 177.300 0.283 0.000 1.246 342 P CA -0.511 62.673 63.100 0.141 0.000 0.795 342 P CB 0.905 32.681 31.700 0.128 0.000 1.006 343 K N -0.488 119.964 120.400 0.088 0.000 2.152 343 K HA -0.014 4.306 4.320 -0.000 0.000 0.206 343 K C 1.076 177.781 176.600 0.175 0.000 1.048 343 K CA 1.369 57.688 56.287 0.053 0.000 0.933 343 K CB -0.208 32.238 32.500 -0.090 0.000 0.721 343 K HN 0.431 nan 8.250 nan 0.000 0.447 344 S N -2.231 113.546 115.700 0.130 0.000 2.570 344 S HA 0.622 5.092 4.470 -0.000 0.000 0.270 344 S C -2.023 172.664 174.600 0.145 0.000 1.149 344 S CA -0.386 57.807 58.200 -0.011 0.000 0.837 344 S CB 2.000 65.171 63.200 -0.048 0.000 1.124 344 S HN 0.135 nan 8.310 nan 0.000 0.465 345 A N 3.791 126.673 122.820 0.104 0.000 3.124 345 A HA 0.570 4.890 4.320 -0.000 0.000 0.295 345 A C -2.634 175.001 177.584 0.085 0.000 1.199 345 A CA -0.807 51.320 52.037 0.150 0.000 0.845 345 A CB 0.436 19.588 19.000 0.253 0.000 1.381 345 A HN 0.543 nan 8.150 nan 0.000 0.537 346 P HA -0.011 nan 4.420 nan 0.000 0.223 346 P C 1.482 178.799 177.300 0.028 0.000 1.151 346 P CA 1.735 64.840 63.100 0.007 0.000 0.787 346 P CB 0.348 32.038 31.700 -0.017 0.000 0.788 347 G N -0.951 107.886 108.800 0.063 0.000 2.985 347 G HA2 0.051 4.011 3.960 -0.000 0.000 0.209 347 G HA3 0.051 4.011 3.960 -0.000 0.000 0.209 347 G C 0.223 175.253 174.900 0.217 0.000 1.165 347 G CA -0.126 45.049 45.100 0.126 0.000 0.776 347 G HN 0.197 nan 8.290 nan 0.000 0.541 348 L N 1.840 123.144 121.223 0.135 0.000 2.410 348 L HA 0.474 4.814 4.340 -0.000 0.000 0.273 348 L C -0.265 176.659 176.870 0.091 0.000 1.144 348 L CA -0.256 54.644 54.840 0.101 0.000 0.863 348 L CB 0.481 42.587 42.059 0.078 0.000 1.140 348 L HN -0.059 nan 8.230 nan 0.000 0.463 349 R N 3.644 124.175 120.500 0.051 0.000 2.807 349 R HA 0.599 4.939 4.340 -0.000 0.000 0.276 349 R C -1.473 174.604 176.300 -0.371 0.000 0.979 349 R CA -0.538 55.485 56.100 -0.128 0.000 0.928 349 R CB 1.610 31.881 30.300 -0.049 0.000 1.191 349 R HN 0.588 nan 8.270 nan 0.000 0.471 350 C N 2.198 121.217 119.300 -0.469 0.000 2.397 350 C HA 0.535 4.995 4.460 -0.000 0.000 0.325 350 C C -1.045 173.736 174.990 -0.349 0.000 1.201 350 C CA -0.802 57.995 59.018 -0.368 0.000 1.377 350 C CB 0.213 27.877 27.740 -0.128 0.000 2.038 350 C HN 0.723 nan 8.230 nan 0.000 0.457 351 Y N 2.021 122.341 120.300 0.033 0.000 2.345 351 Y HA 0.446 4.995 4.550 -0.000 0.000 0.331 351 Y C 0.266 176.194 175.900 0.048 0.000 0.959 351 Y CA -0.628 57.504 58.100 0.054 0.000 1.204 351 Y CB 1.034 39.529 38.460 0.059 0.000 1.135 351 Y HN 0.543 nan 8.280 nan 0.000 0.477 352 K N 3.736 124.267 120.400 0.218 0.000 2.156 352 K HA 0.601 4.921 4.320 -0.000 0.000 0.271 352 K C -1.716 174.967 176.600 0.139 0.000 0.995 352 K CA -0.782 55.591 56.287 0.144 0.000 0.890 352 K CB 0.997 33.570 32.500 0.123 0.000 1.073 352 K HN 0.622 nan 8.250 nan 0.000 0.454 353 L N 3.474 124.749 121.223 0.086 0.000 2.406 353 L HA 0.510 4.850 4.340 -0.000 0.000 0.272 353 L C -1.419 175.467 176.870 0.026 0.000 0.980 353 L CA 0.215 55.088 54.840 0.055 0.000 0.831 353 L CB 1.773 43.865 42.059 0.055 0.000 1.253 353 L HN 0.865 nan 8.230 nan 0.000 0.406 354 S N 2.761 118.442 115.700 -0.033 0.000 2.752 354 S HA 0.519 4.989 4.470 -0.000 0.000 0.284 354 S C 0.382 174.901 174.600 -0.134 0.000 1.189 354 S CA -0.920 57.245 58.200 -0.057 0.000 0.835 354 S CB 1.423 64.587 63.200 -0.060 0.000 1.192 354 S HN 0.542 nan 8.310 nan 0.000 0.506 355 K N -0.022 120.304 120.400 -0.124 0.000 2.057 355 K HA 0.083 4.403 4.320 -0.000 0.000 0.206 355 K C 0.927 177.398 176.600 -0.214 0.000 1.050 355 K CA 0.935 57.131 56.287 -0.151 0.000 0.935 355 K CB -0.003 32.436 32.500 -0.101 0.000 0.715 355 K HN 0.420 nan 8.250 nan 0.000 0.439 356 R N -0.471 119.917 120.500 -0.187 0.000 2.778 356 R HA 0.198 4.538 4.340 -0.000 0.000 0.277 356 R C 0.373 176.556 176.300 -0.196 0.000 0.977 356 R CA -0.422 55.573 56.100 -0.174 0.000 0.950 356 R CB 0.824 31.098 30.300 -0.044 0.000 1.165 356 R HN -0.120 nan 8.270 nan 0.000 0.474 357 F N 0.246 120.205 119.950 0.014 0.000 2.098 357 F HA -0.046 4.481 4.527 -0.000 0.000 0.294 357 F C 0.686 176.492 175.800 0.010 0.000 1.107 357 F CA 0.872 58.882 58.000 0.017 0.000 1.234 357 F CB 0.079 39.090 39.000 0.019 0.000 1.002 357 F HN 0.434 nan 8.300 nan 0.000 0.472 358 D N -0.126 120.388 120.400 0.190 0.000 2.294 358 D HA 0.161 4.801 4.640 -0.000 0.000 0.250 358 D C 0.358 176.686 176.300 0.047 0.000 1.058 358 D CA -0.318 53.742 54.000 0.099 0.000 0.950 358 D CB 0.652 41.493 40.800 0.067 0.000 1.158 358 D HN -0.071 nan 8.370 nan 0.000 0.453 359 Q N 0.382 120.198 119.800 0.026 0.000 2.408 359 Q HA -0.250 4.090 4.340 -0.000 0.000 0.290 359 Q C -1.422 174.572 176.000 -0.011 0.000 1.221 359 Q CA 0.867 56.672 55.803 0.002 0.000 0.895 359 Q CB -1.054 27.688 28.738 0.006 0.000 1.241 359 Q HN 0.435 nan 8.270 nan 0.000 0.494 360 D N -0.477 119.911 120.400 -0.019 0.000 2.757 360 D HA 0.383 5.023 4.640 -0.000 0.000 0.249 360 D C -0.109 176.160 176.300 -0.052 0.000 1.168 360 D CA -0.564 53.417 54.000 -0.032 0.000 0.870 360 D CB 0.718 41.501 40.800 -0.030 0.000 1.411 360 D HN 0.391 nan 8.370 nan 0.000 0.525 361 I N 0.270 120.803 120.570 -0.063 0.000 2.720 361 I HA 0.449 4.619 4.170 -0.000 0.000 0.287 361 I C 0.216 176.303 176.117 -0.050 0.000 1.090 361 I CA -0.494 60.757 61.300 -0.082 0.000 1.384 361 I CB 1.055 39.002 38.000 -0.088 0.000 1.420 361 I HN 0.108 nan 8.210 nan 0.000 0.575 362 S N 3.642 119.313 115.700 -0.048 0.000 2.568 362 S HA 0.267 4.737 4.470 -0.000 0.000 0.282 362 S C 0.933 175.530 174.600 -0.006 0.000 1.338 362 S CA -0.082 58.108 58.200 -0.016 0.000 1.045 362 S CB 1.431 64.627 63.200 -0.008 0.000 0.873 362 S HN 0.854 nan 8.310 nan 0.000 0.516 363 A N 2.798 125.626 122.820 0.014 0.000 1.909 363 A HA 0.415 4.735 4.320 -0.000 0.000 0.210 363 A C 0.466 178.053 177.584 0.005 0.000 1.273 363 A CA 0.373 52.425 52.037 0.023 0.000 0.654 363 A CB 0.025 19.071 19.000 0.076 0.000 0.945 363 A HN 0.593 nan 8.150 nan 0.000 0.471 364 V N -0.996 118.925 119.914 0.011 0.000 2.604 364 V HA 0.509 4.628 4.120 -0.000 0.000 0.305 364 V C -0.883 175.248 176.094 0.062 0.000 1.043 364 V CA -0.791 61.511 62.300 0.002 0.000 0.888 364 V CB 1.073 32.862 31.823 -0.057 0.000 0.995 364 V HN 0.412 nan 8.190 nan 0.000 0.429 365 C N 3.834 123.198 119.300 0.108 0.000 2.571 365 C HA 0.788 5.247 4.460 -0.000 0.000 0.343 365 C C 0.489 175.518 174.990 0.065 0.000 1.082 365 C CA -0.232 58.842 59.018 0.093 0.000 1.339 365 C CB -0.246 27.517 27.740 0.040 0.000 1.893 365 C HN 1.153 nan 8.230 nan 0.000 0.445 366 G N 4.295 113.111 108.800 0.027 0.000 2.370 366 G HA2 0.562 4.522 3.960 -0.000 0.000 0.317 366 G HA3 0.562 4.522 3.960 -0.000 0.000 0.317 366 G C -0.546 174.162 174.900 -0.319 0.000 1.162 366 G CA -0.165 44.733 45.100 -0.337 0.000 0.922 366 G HN 0.889 nan 8.290 nan 0.000 0.454 367 C N 3.688 122.710 119.300 -0.462 0.000 2.291 367 C HA 0.572 5.032 4.460 -0.000 0.000 0.322 367 C C -0.103 174.675 174.990 -0.355 0.000 1.205 367 C CA -0.759 58.059 59.018 -0.334 0.000 1.495 367 C CB -0.799 26.812 27.740 -0.215 0.000 2.127 367 C HN 0.586 nan 8.230 nan 0.000 0.452 368 L N 3.793 124.791 121.223 -0.375 0.000 2.329 368 L HA 0.622 4.961 4.340 -0.000 0.000 0.279 368 L C -0.061 176.517 176.870 -0.486 0.000 1.014 368 L CA 0.042 54.562 54.840 -0.534 0.000 0.814 368 L CB 0.988 42.518 42.059 -0.881 0.000 1.257 368 L HN 0.586 nan 8.230 nan 0.000 0.424 369 N N 2.963 121.458 118.700 -0.342 0.000 2.701 369 N HA 0.384 5.124 4.740 -0.000 0.000 0.258 369 N C -1.878 173.640 175.510 0.013 0.000 1.262 369 N CA -0.220 52.797 53.050 -0.056 0.000 0.780 369 N CB 0.658 39.138 38.487 -0.013 0.000 1.380 369 N HN 0.492 nan 8.380 nan 0.000 0.548 370 L N 1.856 123.173 121.223 0.156 0.000 2.309 370 L HA 0.550 4.890 4.340 -0.000 0.000 0.282 370 L C 0.212 177.143 176.870 0.102 0.000 1.036 370 L CA -0.710 54.229 54.840 0.164 0.000 0.806 370 L CB 1.724 43.985 42.059 0.336 0.000 1.220 370 L HN 0.363 nan 8.230 nan 0.000 0.429 371 T N 4.183 118.773 114.554 0.061 0.000 2.856 371 T HA 0.528 4.878 4.350 -0.000 0.000 0.292 371 T C -0.052 174.652 174.700 0.006 0.000 0.980 371 T CA -0.377 61.738 62.100 0.025 0.000 1.091 371 T CB 1.087 69.970 68.868 0.024 0.000 0.936 371 T HN 0.290 nan 8.240 nan 0.000 0.503 372 L N 2.936 124.139 121.223 -0.032 0.000 2.333 372 L HA 0.526 4.866 4.340 -0.000 0.000 0.280 372 L C 0.088 176.943 176.870 -0.024 0.000 1.004 372 L CA -1.047 53.766 54.840 -0.045 0.000 0.820 372 L CB 1.778 43.760 42.059 -0.128 0.000 1.247 372 L HN 0.433 nan 8.230 nan 0.000 0.416 373 K N 2.580 122.978 120.400 -0.005 0.000 2.360 373 K HA 0.384 4.704 4.320 -0.000 0.000 0.235 373 K C 0.371 176.971 176.600 0.001 0.000 1.077 373 K CA -0.207 56.079 56.287 -0.001 0.000 1.035 373 K CB 0.474 32.978 32.500 0.007 0.000 1.623 373 K HN 0.686 nan 8.250 nan 0.000 0.462 374 G N 2.828 111.623 108.800 -0.008 0.000 2.247 374 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 374 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 374 G C 0.470 175.377 174.900 0.012 0.000 0.852 374 G CA 1.068 46.166 45.100 -0.003 0.000 1.281 374 G HN 1.150 nan 8.290 nan 0.000 0.378 375 S N -1.145 114.566 115.700 0.017 0.000 1.470 375 S HA -0.218 4.251 4.470 -0.000 0.000 0.246 375 S C 1.015 175.666 174.600 0.086 0.000 0.739 375 S CA 1.995 60.229 58.200 0.058 0.000 1.221 375 S CB -1.237 61.995 63.200 0.053 0.000 1.423 375 S HN 1.058 nan 8.310 nan 0.000 0.506 376 K N 1.960 122.394 120.400 0.057 0.000 2.258 376 K HA 0.471 4.791 4.320 -0.000 0.000 0.284 376 K C -0.022 176.619 176.600 0.068 0.000 1.051 376 K CA -0.241 56.084 56.287 0.063 0.000 0.923 376 K CB 0.511 33.035 32.500 0.039 0.000 1.046 376 K HN 0.603 nan 8.250 nan 0.000 0.474 377 I N 4.198 124.827 120.570 0.098 0.000 2.483 377 I HA -0.097 4.073 4.170 -0.000 0.000 0.291 377 I C 1.744 177.897 176.117 0.060 0.000 1.112 377 I CA 0.196 61.561 61.300 0.108 0.000 1.350 377 I CB 0.270 38.362 38.000 0.154 0.000 1.419 377 I HN 0.464 nan 8.210 nan 0.000 0.523 378 E N 3.962 124.189 120.200 0.046 0.000 1.999 378 E HA 0.003 4.353 4.350 -0.000 0.000 0.198 378 E C 0.395 177.013 176.600 0.031 0.000 0.960 378 E CA 1.007 57.425 56.400 0.030 0.000 0.870 378 E CB 0.057 29.770 29.700 0.021 0.000 0.827 378 E HN 0.512 nan 8.360 nan 0.000 0.511 379 T N 0.707 115.280 114.554 0.032 0.000 2.907 379 T HA 0.539 4.889 4.350 -0.000 0.000 0.284 379 T C -0.413 174.312 174.700 0.041 0.000 1.004 379 T CA -0.521 61.598 62.100 0.031 0.000 1.063 379 T CB 1.568 70.453 68.868 0.028 0.000 0.992 379 T HN 0.276 nan 8.240 nan 0.000 0.483 380 A N 3.066 125.906 122.820 0.034 0.000 2.285 380 A HA 0.622 4.942 4.320 -0.000 0.000 0.310 380 A C -0.008 177.595 177.584 0.032 0.000 1.266 380 A CA -0.776 51.282 52.037 0.034 0.000 0.832 380 A CB 0.600 19.614 19.000 0.022 0.000 1.163 380 A HN 0.728 nan 8.150 nan 0.000 0.499 381 R N 2.960 123.469 120.500 0.015 0.000 2.363 381 R HA 0.431 4.771 4.340 -0.000 0.000 0.297 381 R C -1.482 174.797 176.300 -0.034 0.000 1.208 381 R CA -0.128 55.976 56.100 0.007 0.000 1.121 381 R CB 0.790 31.095 30.300 0.008 0.000 1.124 381 R HN 0.709 nan 8.270 nan 0.000 0.561 382 I N 2.057 122.629 120.570 0.003 0.000 2.382 382 I HA 0.423 4.593 4.170 -0.000 0.000 0.285 382 I C -0.145 175.958 176.117 -0.023 0.000 1.007 382 I CA -0.520 60.753 61.300 -0.044 0.000 1.142 382 I CB 1.961 40.026 38.000 0.107 0.000 1.289 382 I HN 0.397 nan 8.210 nan 0.000 0.453 383 A N 6.349 129.063 122.820 -0.177 0.000 2.374 383 A HA 0.901 5.221 4.320 -0.000 0.000 0.317 383 A C -1.264 176.131 177.584 -0.315 0.000 1.094 383 A CA -0.358 51.628 52.037 -0.085 0.000 0.765 383 A CB 0.948 19.934 19.000 -0.023 0.000 1.268 383 A HN 0.529 nan 8.150 nan 0.000 0.438 384 F N 0.321 120.298 119.950 0.046 0.000 2.563 384 F HA 0.658 5.185 4.527 -0.000 0.000 0.316 384 F C 0.822 176.555 175.800 -0.112 0.000 1.076 384 F CA -0.260 57.689 58.000 -0.084 0.000 0.921 384 F CB 2.828 41.657 39.000 -0.285 0.000 1.209 384 F HN 0.751 nan 8.300 nan 0.000 0.462 385 G N -0.194 108.659 108.800 0.089 0.000 2.448 385 G HA2 0.474 4.434 3.960 -0.000 0.000 0.324 385 G HA3 0.474 4.434 3.960 -0.000 0.000 0.324 385 G C 0.484 175.366 174.900 -0.030 0.000 1.203 385 G CA -0.331 44.772 45.100 0.005 0.000 0.954 385 G HN 1.233 nan 8.290 nan 0.000 0.480 386 G N 0.945 109.718 108.800 -0.045 0.000 2.189 386 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.267 386 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.267 386 G C 1.215 176.045 174.900 -0.116 0.000 0.975 386 G CA 0.947 46.015 45.100 -0.053 0.000 0.644 386 G HN 0.519 nan 8.290 nan 0.000 0.537 387 M N 0.141 119.601 119.600 -0.233 0.000 2.509 387 M HA 0.554 5.034 4.480 -0.000 0.000 0.250 387 M C 1.144 177.314 176.300 -0.218 0.000 1.132 387 M CA 1.205 56.228 55.300 -0.461 0.000 1.080 387 M CB -0.301 31.573 32.600 -1.209 0.000 1.408 387 M HN 0.973 nan 8.290 nan 0.000 0.484 388 A N -1.508 121.296 122.820 -0.026 0.000 2.602 388 A HA 0.687 5.007 4.320 -0.000 0.000 0.290 388 A C 0.760 178.411 177.584 0.111 0.000 1.114 388 A CA -0.196 51.919 52.037 0.130 0.000 0.683 388 A CB -0.056 19.126 19.000 0.303 0.000 1.281 388 A HN 0.240 nan 8.150 nan 0.000 0.416 389 G N -0.891 107.990 108.800 0.135 0.000 2.916 389 G HA2 0.406 4.366 3.960 -0.000 0.000 0.205 389 G HA3 0.406 4.366 3.960 -0.000 0.000 0.205 389 G C 0.070 175.131 174.900 0.269 0.000 1.163 389 G CA 1.179 46.415 45.100 0.226 0.000 0.821 389 G HN 1.429 nan 8.290 nan 0.000 0.515 390 V N -0.124 119.882 119.914 0.153 0.000 3.108 390 V HA 0.443 4.563 4.120 -0.000 0.000 0.287 390 V C -2.540 173.583 176.094 0.047 0.000 1.436 390 V CA -1.762 60.586 62.300 0.079 0.000 1.001 390 V CB 3.274 35.172 31.823 0.125 0.000 1.141 390 V HN 0.002 nan 8.190 nan 0.000 0.443 391 P HA 0.398 nan 4.420 nan 0.000 0.287 391 P C -1.659 175.700 177.300 0.098 0.000 1.294 391 P CA -0.191 62.883 63.100 -0.044 0.000 0.776 391 P CB 0.636 32.185 31.700 -0.251 0.000 0.889 392 K N 2.512 123.046 120.400 0.223 0.000 2.509 392 K HA 0.545 4.865 4.320 -0.000 0.000 0.266 392 K C -0.561 176.235 176.600 0.326 0.000 0.987 392 K CA -1.197 55.246 56.287 0.260 0.000 0.868 392 K CB 1.927 34.571 32.500 0.240 0.000 1.421 392 K HN 0.144 nan 8.250 nan 0.000 0.444 393 R N 0.599 121.236 120.500 0.228 0.000 2.490 393 R HA 0.244 4.584 4.340 -0.000 0.000 0.280 393 R C -0.147 176.285 176.300 0.220 0.000 1.077 393 R CA -0.314 55.918 56.100 0.219 0.000 1.065 393 R CB 1.050 31.432 30.300 0.137 0.000 1.003 393 R HN 0.741 nan 8.270 nan 0.000 0.470 394 A N 2.766 125.780 122.820 0.323 0.000 2.785 394 A HA 0.255 4.575 4.320 -0.000 0.000 0.294 394 A C 1.359 179.031 177.584 0.147 0.000 1.597 394 A CA 0.267 52.451 52.037 0.245 0.000 1.283 394 A CB -0.266 19.041 19.000 0.511 0.000 1.088 394 A HN 0.945 nan 8.150 nan 0.000 0.568 395 A N 2.905 125.737 122.820 0.020 0.000 1.841 395 A HA 0.040 4.359 4.320 -0.000 0.000 0.216 395 A C 2.461 180.070 177.584 0.043 0.000 1.199 395 A CA 2.189 54.241 52.037 0.025 0.000 0.621 395 A CB -1.017 17.972 19.000 -0.019 0.000 0.835 395 A HN 1.511 nan 8.150 nan 0.000 0.445 396 A N -1.973 120.864 122.820 0.028 0.000 1.972 396 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 396 A C 2.059 179.710 177.584 0.112 0.000 1.169 396 A CA 1.703 53.770 52.037 0.049 0.000 0.635 396 A CB -0.639 18.378 19.000 0.028 0.000 0.810 396 A HN 0.642 nan 8.150 nan 0.000 0.446 397 F N 0.465 120.424 119.950 0.015 0.000 2.163 397 F HA -0.018 4.509 4.527 -0.000 0.000 0.297 397 F C 2.200 178.033 175.800 0.055 0.000 1.094 397 F CA 1.733 59.763 58.000 0.050 0.000 1.290 397 F CB -0.181 38.878 39.000 0.098 0.000 1.017 397 F HN 0.330 nan 8.300 nan 0.000 0.483 398 E N 0.040 120.309 120.200 0.115 0.000 2.031 398 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 398 E C 2.372 178.948 176.600 -0.039 0.000 0.994 398 E CA 1.116 57.531 56.400 0.026 0.000 0.800 398 E CB -0.424 29.325 29.700 0.081 0.000 0.752 398 E HN 0.445 nan 8.360 nan 0.000 0.447 399 A N 1.501 124.313 122.820 -0.013 0.000 1.851 399 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 399 A C 2.120 179.674 177.584 -0.050 0.000 1.195 399 A CA 1.646 53.671 52.037 -0.020 0.000 0.622 399 A CB -0.631 18.367 19.000 -0.004 0.000 0.831 399 A HN 0.273 nan 8.150 nan 0.000 0.444 400 A N -1.866 120.911 122.820 -0.071 0.000 2.426 400 A HA 0.461 4.780 4.320 -0.000 0.000 0.247 400 A C 1.019 178.503 177.584 -0.167 0.000 1.389 400 A CA 0.524 52.507 52.037 -0.090 0.000 1.129 400 A CB -0.503 18.460 19.000 -0.061 0.000 0.928 400 A HN 0.482 nan 8.150 nan 0.000 0.557 401 L N -1.478 119.648 121.223 -0.161 0.000 3.284 401 L HA 0.405 4.745 4.340 -0.000 0.000 0.294 401 L C 0.098 176.926 176.870 -0.070 0.000 1.183 401 L CA 0.246 54.978 54.840 -0.179 0.000 1.056 401 L CB 0.345 42.224 42.059 -0.300 0.000 1.513 401 L HN 0.362 nan 8.230 nan 0.000 0.601 402 I N 0.785 121.328 120.570 -0.046 0.000 2.505 402 I HA 0.333 4.503 4.170 -0.000 0.000 0.287 402 I C 1.397 177.513 176.117 -0.002 0.000 1.104 402 I CA 0.846 62.139 61.300 -0.011 0.000 1.387 402 I CB 0.078 38.074 38.000 -0.007 0.000 1.404 402 I HN 0.372 nan 8.210 nan 0.000 0.528 403 G N 3.738 112.547 108.800 0.015 0.000 2.157 403 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.239 403 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.239 403 G C 0.157 175.070 174.900 0.022 0.000 0.982 403 G CA -0.535 44.576 45.100 0.018 0.000 0.650 403 G HN 0.518 nan 8.290 nan 0.000 0.527 404 Q N 0.936 120.752 119.800 0.025 0.000 2.212 404 Q HA 0.363 4.702 4.340 -0.000 0.000 0.238 404 Q C -0.061 175.976 176.000 0.061 0.000 0.955 404 Q CA -0.439 55.379 55.803 0.025 0.000 0.906 404 Q CB 0.756 29.490 28.738 -0.006 0.000 1.215 404 Q HN 0.466 nan 8.270 nan 0.000 0.478 405 D N 1.333 121.764 120.400 0.052 0.000 2.383 405 D HA 0.019 4.659 4.640 -0.000 0.000 0.252 405 D C -0.383 175.983 176.300 0.109 0.000 1.166 405 D CA 0.108 54.157 54.000 0.081 0.000 0.879 405 D CB 0.455 41.285 40.800 0.051 0.000 1.164 405 D HN 0.335 nan 8.370 nan 0.000 0.462 406 F N 4.004 123.970 119.950 0.026 0.000 2.651 406 F HA 0.102 4.629 4.527 -0.000 0.000 0.347 406 F C 0.415 176.238 175.800 0.038 0.000 1.284 406 F CA 0.125 58.150 58.000 0.041 0.000 1.175 406 F CB -0.178 38.849 39.000 0.046 0.000 1.542 406 F HN 0.071 nan 8.300 nan 0.000 0.661 407 R N 2.781 123.192 120.500 -0.149 0.000 2.774 407 R HA 0.140 4.480 4.340 -0.000 0.000 0.272 407 R C 0.981 177.181 176.300 -0.167 0.000 1.000 407 R CA -0.779 55.254 56.100 -0.113 0.000 0.906 407 R CB 1.694 31.982 30.300 -0.019 0.000 1.227 407 R HN 0.527 nan 8.270 nan 0.000 0.468 408 E N 1.530 121.665 120.200 -0.108 0.000 2.038 408 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 408 E C 0.745 177.321 176.600 -0.041 0.000 1.000 408 E CA 2.244 58.598 56.400 -0.076 0.000 0.803 408 E CB 0.114 29.793 29.700 -0.034 0.000 0.750 408 E HN 0.664 nan 8.360 nan 0.000 0.448 409 D N -0.041 120.343 120.400 -0.025 0.000 2.178 409 D HA -0.185 4.455 4.640 -0.000 0.000 0.201 409 D C 2.001 178.296 176.300 -0.009 0.000 0.980 409 D CA 1.907 55.901 54.000 -0.009 0.000 0.842 409 D CB -0.641 40.157 40.800 -0.003 0.000 0.948 409 D HN 0.357 nan 8.370 nan 0.000 0.472 410 T N -0.307 114.232 114.554 -0.025 0.000 2.812 410 T HA -0.038 4.312 4.350 -0.000 0.000 0.264 410 T C 2.246 176.929 174.700 -0.028 0.000 1.042 410 T CA 0.224 62.309 62.100 -0.026 0.000 1.140 410 T CB -0.243 68.606 68.868 -0.033 0.000 0.870 410 T HN 0.029 nan 8.240 nan 0.000 0.445 411 I N 2.471 123.015 120.570 -0.043 0.000 2.315 411 I HA -0.024 4.146 4.170 -0.000 0.000 0.248 411 I C 3.119 179.300 176.117 0.106 0.000 1.117 411 I CA 1.152 62.457 61.300 0.008 0.000 1.404 411 I CB -1.667 36.327 38.000 -0.009 0.000 1.071 411 I HN 0.346 nan 8.210 nan 0.000 0.419 412 A N 1.051 123.907 122.820 0.060 0.000 1.978 412 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 412 A C 2.546 180.174 177.584 0.074 0.000 1.170 412 A CA 1.910 53.987 52.037 0.066 0.000 0.636 412 A CB -0.598 18.422 19.000 0.032 0.000 0.810 412 A HN 0.425 nan 8.150 nan 0.000 0.448 413 A N -0.626 122.227 122.820 0.056 0.000 1.968 413 A HA 0.303 4.623 4.320 -0.000 0.000 0.217 413 A C 2.244 179.875 177.584 0.078 0.000 1.169 413 A CA 1.625 53.691 52.037 0.049 0.000 0.638 413 A CB -0.591 18.423 19.000 0.023 0.000 0.812 413 A HN 1.044 nan 8.150 nan 0.000 0.446 414 A N -0.743 122.147 122.820 0.115 0.000 2.218 414 A HA 0.361 4.681 4.320 -0.000 0.000 0.209 414 A C 1.826 179.668 177.584 0.429 0.000 1.168 414 A CA 0.215 52.352 52.037 0.166 0.000 0.804 414 A CB -0.426 18.539 19.000 -0.057 0.000 0.834 414 A HN 0.426 nan 8.150 nan 0.000 0.482 415 L N -0.247 121.196 121.223 0.367 0.000 2.079 415 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 415 L C -0.620 176.298 176.870 0.079 0.000 1.081 415 L CA 1.298 56.264 54.840 0.211 0.000 0.752 415 L CB -1.287 40.824 42.059 0.087 0.000 0.896 415 L HN 0.227 nan 8.230 nan 0.000 0.433 416 P HA -0.151 nan 4.420 nan 0.000 0.222 416 P C 1.793 179.127 177.300 0.056 0.000 1.147 416 P CA 1.111 64.239 63.100 0.046 0.000 0.790 416 P CB 0.076 31.802 31.700 0.044 0.000 0.780 417 L N -1.588 119.710 121.223 0.126 0.000 2.131 417 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 417 L C 2.235 179.151 176.870 0.076 0.000 1.092 417 L CA 1.164 56.080 54.840 0.126 0.000 0.759 417 L CB -0.913 41.273 42.059 0.212 0.000 0.903 417 L HN -0.039 nan 8.230 nan 0.000 0.435 418 L N -0.615 120.631 121.223 0.038 0.000 2.131 418 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 418 L C 2.674 179.547 176.870 0.005 0.000 1.092 418 L CA 1.091 55.916 54.840 -0.025 0.000 0.759 418 L CB -0.677 41.267 42.059 -0.191 0.000 0.903 418 L HN 0.244 nan 8.230 nan 0.000 0.435 419 A N -0.978 121.836 122.820 -0.010 0.000 2.119 419 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 419 A C 2.163 179.743 177.584 -0.007 0.000 1.153 419 A CA 1.061 53.096 52.037 -0.003 0.000 0.692 419 A CB -0.191 18.802 19.000 -0.012 0.000 0.799 419 A HN 0.514 nan 8.150 nan 0.000 0.458 420 Q N -1.069 118.719 119.800 -0.021 0.000 2.391 420 Q HA -0.023 4.317 4.340 -0.000 0.000 0.211 420 Q C 0.811 176.749 176.000 -0.104 0.000 0.908 420 Q CA 0.468 56.247 55.803 -0.039 0.000 0.920 420 Q CB 0.162 28.888 28.738 -0.021 0.000 1.056 420 Q HN 0.496 nan 8.270 nan 0.000 0.523 421 D N -0.194 120.105 120.400 -0.169 0.000 2.183 421 D HA -0.005 4.635 4.640 -0.000 0.000 0.203 421 D C -0.164 175.677 176.300 -0.766 0.000 0.969 421 D CA 1.084 54.810 54.000 -0.457 0.000 0.842 421 D CB 0.356 40.853 40.800 -0.506 0.000 0.957 421 D HN 0.025 nan 8.370 nan 0.000 0.484 422 F N -1.270 118.644 119.950 -0.060 0.000 2.626 422 F HA 0.298 4.825 4.527 -0.000 0.000 0.311 422 F C -0.160 175.599 175.800 -0.068 0.000 1.088 422 F CA -0.924 57.032 58.000 -0.074 0.000 0.949 422 F CB 2.242 41.159 39.000 -0.137 0.000 1.322 422 F HN -0.520 nan 8.300 nan 0.000 0.461 423 T N 1.941 116.596 114.554 0.168 0.000 3.226 423 T HA 0.347 4.697 4.350 -0.000 0.000 0.378 423 T C -2.577 172.149 174.700 0.042 0.000 1.380 423 T CA -1.217 60.925 62.100 0.069 0.000 1.396 423 T CB 0.410 69.301 68.868 0.038 0.000 1.044 423 T HN 0.097 nan 8.240 nan 0.000 0.586 424 P HA 0.271 nan 4.420 nan 0.000 0.269 424 P C -0.754 176.531 177.300 -0.025 0.000 1.211 424 P CA -0.727 62.350 63.100 -0.039 0.000 0.781 424 P CB 0.502 32.157 31.700 -0.075 0.000 0.877 425 L N 0.387 121.592 121.223 -0.031 0.000 2.362 425 L HA 0.470 4.810 4.340 -0.000 0.000 0.275 425 L C -0.569 176.289 176.870 -0.020 0.000 0.998 425 L CA -0.152 54.673 54.840 -0.025 0.000 0.820 425 L CB 1.854 43.894 42.059 -0.033 0.000 1.270 425 L HN 0.169 nan 8.230 nan 0.000 0.415 426 S N 3.769 119.459 115.700 -0.016 0.000 2.499 426 S HA 0.561 5.031 4.470 -0.000 0.000 0.275 426 S C -0.678 173.913 174.600 -0.015 0.000 1.257 426 S CA -0.483 57.710 58.200 -0.011 0.000 1.050 426 S CB 0.304 63.498 63.200 -0.010 0.000 0.937 426 S HN 0.820 nan 8.310 nan 0.000 0.490 427 D N 1.902 122.295 120.400 -0.011 0.000 2.812 427 D HA 0.162 4.802 4.640 -0.000 0.000 0.318 427 D C 1.077 177.367 176.300 -0.016 0.000 1.234 427 D CA -0.842 53.150 54.000 -0.014 0.000 0.989 427 D CB -0.186 40.607 40.800 -0.012 0.000 1.442 427 D HN 0.355 nan 8.370 nan 0.000 0.537 428 M N -0.463 119.128 119.600 -0.017 0.000 2.460 428 M HA 0.043 4.522 4.480 -0.000 0.000 0.263 428 M C 0.914 177.196 176.300 -0.029 0.000 1.071 428 M CA 1.183 56.469 55.300 -0.023 0.000 1.096 428 M CB -0.859 31.730 32.600 -0.018 0.000 1.408 428 M HN 0.358 nan 8.290 nan 0.000 0.463 429 R N 1.129 121.617 120.500 -0.020 0.000 2.100 429 R HA 0.445 4.785 4.340 -0.000 0.000 0.220 429 R C 0.565 176.853 176.300 -0.020 0.000 1.091 429 R CA 1.026 57.114 56.100 -0.020 0.000 0.986 429 R CB 0.084 30.381 30.300 -0.005 0.000 0.888 429 R HN 0.520 nan 8.270 nan 0.000 0.444 430 A N 0.475 123.295 122.820 0.000 0.000 2.599 430 A HA 0.342 4.662 4.320 -0.000 0.000 0.294 430 A C -0.685 176.921 177.584 0.037 0.000 1.055 430 A CA -0.786 51.270 52.037 0.030 0.000 0.683 430 A CB 1.108 20.233 19.000 0.208 0.000 1.278 430 A HN 0.163 nan 8.150 nan 0.000 0.412 431 S N 0.944 116.668 115.700 0.040 0.000 2.585 431 S HA 0.515 4.985 4.470 -0.000 0.000 0.273 431 S C 1.367 176.007 174.600 0.066 0.000 1.339 431 S CA 0.124 58.348 58.200 0.040 0.000 1.028 431 S CB 1.368 64.585 63.200 0.028 0.000 0.906 431 S HN 2.134 nan 8.310 nan 0.000 0.528 432 A N 2.675 125.510 122.820 0.024 0.000 1.908 432 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 432 A C 2.415 180.000 177.584 0.002 0.000 1.181 432 A CA 1.873 53.911 52.037 0.003 0.000 0.627 432 A CB -1.679 17.316 19.000 -0.009 0.000 0.818 432 A HN 1.383 nan 8.150 nan 0.000 0.445 433 A N -1.389 121.445 122.820 0.022 0.000 1.883 433 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 433 A C 2.169 179.775 177.584 0.035 0.000 1.186 433 A CA 1.831 53.880 52.037 0.020 0.000 0.624 433 A CB -0.872 18.146 19.000 0.031 0.000 0.822 433 A HN 0.762 nan 8.150 nan 0.000 0.444 434 Y N 0.454 120.724 120.300 -0.051 0.000 2.145 434 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 434 Y C 2.504 178.362 175.900 -0.070 0.000 1.145 434 Y CA 2.063 60.131 58.100 -0.054 0.000 1.148 434 Y CB -0.367 38.064 38.460 -0.048 0.000 0.981 434 Y HN 0.258 nan 8.280 nan 0.000 0.507 435 R N -0.911 119.535 120.500 -0.090 0.000 2.127 435 R HA -0.220 4.120 4.340 -0.000 0.000 0.238 435 R C 2.194 178.331 176.300 -0.272 0.000 1.134 435 R CA 1.807 57.787 56.100 -0.199 0.000 0.975 435 R CB -0.381 29.856 30.300 -0.105 0.000 0.865 435 R HN 0.402 nan 8.270 nan 0.000 0.447 436 M N 0.751 120.228 119.600 -0.205 0.000 2.098 436 M HA -0.116 4.364 4.480 -0.000 0.000 0.262 436 M C 1.773 177.938 176.300 -0.225 0.000 1.072 436 M CA 1.647 56.821 55.300 -0.209 0.000 1.133 436 M CB -0.440 32.086 32.600 -0.122 0.000 1.344 436 M HN 0.033 nan 8.290 nan 0.000 0.414 437 N N -0.318 118.266 118.700 -0.194 0.000 2.272 437 N HA -0.143 4.597 4.740 -0.000 0.000 0.185 437 N C 1.340 176.696 175.510 -0.256 0.000 1.014 437 N CA 1.439 54.380 53.050 -0.183 0.000 0.870 437 N CB 0.072 38.487 38.487 -0.119 0.000 0.975 437 N HN 0.497 nan 8.380 nan 0.000 0.433 438 A N 0.297 122.881 122.820 -0.392 0.000 1.984 438 A HA 0.267 4.587 4.320 -0.000 0.000 0.214 438 A C 2.266 179.720 177.584 -0.217 0.000 1.173 438 A CA 0.938 52.741 52.037 -0.391 0.000 0.673 438 A CB -0.356 18.264 19.000 -0.634 0.000 0.830 438 A HN 0.353 nan 8.150 nan 0.000 0.453 439 A N -0.164 122.490 122.820 -0.277 0.000 1.930 439 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 439 A C 2.049 179.528 177.584 -0.175 0.000 1.175 439 A CA 1.615 53.457 52.037 -0.325 0.000 0.627 439 A CB -0.484 18.012 19.000 -0.839 0.000 0.815 439 A HN 0.615 nan 8.150 nan 0.000 0.443 440 Q N -0.800 118.872 119.800 -0.213 0.000 2.311 440 Q HA 0.131 4.471 4.340 -0.000 0.000 0.203 440 Q C 2.221 178.175 176.000 -0.077 0.000 0.954 440 Q CA 0.748 56.453 55.803 -0.164 0.000 0.885 440 Q CB -0.238 28.407 28.738 -0.154 0.000 0.963 440 Q HN 0.678 nan 8.270 nan 0.000 0.471 441 A N 0.749 123.520 122.820 -0.081 0.000 1.929 441 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 441 A C 1.996 179.560 177.584 -0.033 0.000 1.176 441 A CA 1.038 53.038 52.037 -0.062 0.000 0.628 441 A CB -0.332 18.608 19.000 -0.100 0.000 0.816 441 A HN 0.268 nan 8.150 nan 0.000 0.444 442 M N -0.460 119.149 119.600 0.015 0.000 2.229 442 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 442 M C 2.421 178.841 176.300 0.200 0.000 1.063 442 M CA 1.182 56.527 55.300 0.075 0.000 1.114 442 M CB -0.303 32.458 32.600 0.269 0.000 1.387 442 M HN 0.488 nan 8.290 nan 0.000 0.420 443 A N 0.550 123.481 122.820 0.184 0.000 1.873 443 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 443 A C 2.059 179.781 177.584 0.229 0.000 1.186 443 A CA 1.316 53.502 52.037 0.249 0.000 0.616 443 A CB -0.869 18.263 19.000 0.220 0.000 0.823 443 A HN 0.440 nan 8.150 nan 0.000 0.442 444 L N -1.030 120.268 121.223 0.124 0.000 2.131 444 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 444 L C 2.733 179.647 176.870 0.073 0.000 1.092 444 L CA 1.589 56.474 54.840 0.076 0.000 0.759 444 L CB -0.417 41.661 42.059 0.032 0.000 0.903 444 L HN 0.449 nan 8.230 nan 0.000 0.435 445 R N -0.615 119.916 120.500 0.053 0.000 2.073 445 R HA -0.247 4.093 4.340 -0.000 0.000 0.234 445 R C 2.443 178.849 176.300 0.178 0.000 1.134 445 R CA 1.734 57.830 56.100 -0.006 0.000 0.952 445 R CB -0.418 29.694 30.300 -0.313 0.000 0.850 445 R HN 0.280 nan 8.270 nan 0.000 0.433 446 Y N 0.414 120.849 120.300 0.224 0.000 2.352 446 Y HA -0.152 4.398 4.550 -0.000 0.000 0.292 446 Y C 1.763 177.851 175.900 0.314 0.000 1.136 446 Y CA 1.318 59.624 58.100 0.343 0.000 1.227 446 Y CB 0.127 38.805 38.460 0.364 0.000 0.991 446 Y HN -0.113 nan 8.280 nan 0.000 0.545 447 V N 0.297 120.352 119.914 0.234 0.000 2.255 447 V HA -0.243 3.877 4.120 -0.000 0.000 0.243 447 V C 2.313 178.471 176.094 0.106 0.000 1.038 447 V CA 2.104 64.454 62.300 0.083 0.000 1.008 447 V CB -0.615 31.124 31.823 -0.140 0.000 0.645 447 V HN 0.244 nan 8.190 nan 0.000 0.449 448 R N -0.041 120.500 120.500 0.068 0.000 2.091 448 R HA -0.220 4.120 4.340 -0.000 0.000 0.238 448 R C 2.393 178.723 176.300 0.051 0.000 1.136 448 R CA 1.889 58.019 56.100 0.051 0.000 0.959 448 R CB -0.342 29.977 30.300 0.032 0.000 0.856 448 R HN 0.621 nan 8.270 nan 0.000 0.437 449 E N 0.889 121.122 120.200 0.056 0.000 2.072 449 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 449 E C 1.879 178.482 176.600 0.005 0.000 0.985 449 E CA 0.834 57.260 56.400 0.043 0.000 0.801 449 E CB 0.070 29.825 29.700 0.091 0.000 0.750 449 E HN 0.297 nan 8.360 nan 0.000 0.452 450 L N 0.795 122.006 121.223 -0.021 0.000 2.376 450 L HA -0.071 4.269 4.340 -0.000 0.000 0.219 450 L C 2.230 179.113 176.870 0.022 0.000 1.133 450 L CA 0.951 55.760 54.840 -0.053 0.000 0.816 450 L CB -0.145 41.827 42.059 -0.145 0.000 0.933 450 L HN 0.184 nan 8.230 nan 0.000 0.449 451 S N -1.275 114.468 115.700 0.072 0.000 2.575 451 S HA 0.181 4.651 4.470 -0.000 0.000 0.215 451 S C 1.341 175.961 174.600 0.032 0.000 0.966 451 S CA 0.288 58.527 58.200 0.064 0.000 0.911 451 S CB 0.502 63.752 63.200 0.083 0.000 0.780 451 S HN 0.468 nan 8.310 nan 0.000 0.514 452 G N 0.895 109.707 108.800 0.021 0.000 2.204 452 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 452 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 452 G C -0.338 174.571 174.900 0.016 0.000 1.062 452 G CA 0.114 45.222 45.100 0.013 0.000 0.798 452 G HN 0.651 nan 8.290 nan 0.000 0.496 453 E N -0.111 120.102 120.200 0.021 0.000 2.248 453 E HA 0.680 5.029 4.350 -0.000 0.000 0.272 453 E C 0.755 177.366 176.600 0.018 0.000 1.008 453 E CA -0.316 56.095 56.400 0.020 0.000 0.856 453 E CB 0.985 30.698 29.700 0.022 0.000 1.120 453 E HN 0.734 nan 8.360 nan 0.000 0.397 454 A N 3.126 125.955 122.820 0.015 0.000 2.438 454 A HA 0.253 4.573 4.320 -0.000 0.000 0.280 454 A C 0.232 177.824 177.584 0.014 0.000 1.160 454 A CA -0.197 51.848 52.037 0.014 0.000 0.821 454 A CB 0.144 19.150 19.000 0.011 0.000 1.101 454 A HN 0.454 nan 8.150 nan 0.000 0.515 455 V N 2.139 122.062 119.914 0.016 0.000 3.350 455 V HA 0.221 4.341 4.120 -0.000 0.000 0.246 455 V C 1.272 177.372 176.094 0.011 0.000 1.363 455 V CA 0.782 63.087 62.300 0.008 0.000 1.162 455 V CB -0.509 31.316 31.823 0.004 0.000 0.947 455 V HN 0.929 nan 8.190 nan 0.000 0.454 456 A N 0.597 123.431 122.820 0.023 0.000 2.362 456 A HA 0.498 4.818 4.320 -0.000 0.000 0.276 456 A C 1.066 178.656 177.584 0.011 0.000 1.153 456 A CA 0.037 52.090 52.037 0.027 0.000 0.813 456 A CB 0.998 20.020 19.000 0.037 0.000 1.081 456 A HN 0.129 nan 8.150 nan 0.000 0.507 457 V N 3.350 123.275 119.914 0.019 0.000 2.591 457 V HA -0.155 3.965 4.120 -0.000 0.000 0.249 457 V C 2.055 178.101 176.094 -0.080 0.000 1.053 457 V CA 1.485 63.789 62.300 0.007 0.000 1.068 457 V CB -0.911 30.968 31.823 0.094 0.000 0.689 457 V HN 0.848 nan 8.190 nan 0.000 0.462 458 L N -0.132 120.994 121.223 -0.162 0.000 2.395 458 L HA -0.002 4.338 4.340 -0.000 0.000 0.218 458 L C 2.116 178.912 176.870 -0.123 0.000 1.130 458 L CA 1.040 55.736 54.840 -0.241 0.000 0.826 458 L CB -0.340 41.509 42.059 -0.350 0.000 0.941 458 L HN 0.392 nan 8.230 nan 0.000 0.451 459 E N -0.508 119.651 120.200 -0.068 0.000 2.479 459 E HA 0.059 4.408 4.350 -0.000 0.000 0.193 459 E C 0.036 176.619 176.600 -0.029 0.000 1.049 459 E CA -0.211 56.166 56.400 -0.039 0.000 0.870 459 E CB 0.603 30.293 29.700 -0.017 0.000 0.944 459 E HN 0.150 nan 8.360 nan 0.000 0.492 460 V N 2.816 122.711 119.914 -0.032 0.000 2.427 460 V HA 0.015 4.135 4.120 -0.000 0.000 0.268 460 V C 0.423 176.507 176.094 -0.017 0.000 1.046 460 V CA -0.050 62.240 62.300 -0.017 0.000 0.970 460 V CB 0.836 32.653 31.823 -0.010 0.000 1.001 460 V HN 0.318 nan 8.190 nan 0.000 0.476 461 M N 7.088 126.682 119.600 -0.011 0.000 2.246 461 M HA 0.253 4.733 4.480 -0.000 0.000 0.350 461 M C -1.567 174.731 176.300 -0.003 0.000 1.406 461 M CA -0.961 54.334 55.300 -0.008 0.000 1.089 461 M CB 0.384 32.981 32.600 -0.005 0.000 1.782 461 M HN 0.515 nan 8.290 nan 0.000 0.457 462 P HA 0.000 nan 4.420 nan 0.000 0.216 462 P CA 0.000 63.102 63.100 0.003 0.000 0.800 462 P CB 0.000 31.703 31.700 0.005 0.000 0.726