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 2w54_1_A 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 E N 4.896 125.094 120.200 -0.004 0.000 2.171 2 E HA 0.736 5.086 4.350 0.000 0.000 0.271 2 E C -1.141 175.450 176.600 -0.015 0.000 0.916 2 E CA -0.627 55.773 56.400 0.000 0.000 0.774 2 E CB 1.821 31.525 29.700 0.008 0.000 1.128 2 E HN 0.744 nan 8.360 nan 0.000 0.403 3 I N 0.389 120.957 120.570 -0.004 0.000 2.693 3 I HA 0.845 5.015 4.170 0.000 0.000 0.303 3 I C -0.752 175.404 176.117 0.065 0.000 1.025 3 I CA -0.847 60.457 61.300 0.008 0.000 1.086 3 I CB 2.101 40.087 38.000 -0.023 0.000 1.268 3 I HN 0.450 nan 8.210 nan 0.000 0.440 4 A N 4.587 127.461 122.820 0.090 0.000 2.356 4 A HA 0.981 5.301 4.320 0.000 0.000 0.323 4 A C -0.951 176.788 177.584 0.258 0.000 1.119 4 A CA -0.545 51.540 52.037 0.080 0.000 0.790 4 A CB 1.133 20.173 19.000 0.067 0.000 1.273 4 A HN 1.007 nan 8.150 nan 0.000 0.452 5 F N -1.112 118.861 119.950 0.038 0.000 2.744 5 F HA 0.590 5.116 4.527 -0.001 0.000 0.311 5 F C -1.633 173.969 175.800 -0.329 0.000 1.144 5 F CA -1.145 56.805 58.000 -0.083 0.000 0.938 5 F CB 1.044 39.950 39.000 -0.157 0.000 1.292 5 F HN 0.433 nan 8.300 nan 0.000 0.444 6 L N 3.313 124.143 121.223 -0.655 0.000 2.295 6 L HA 0.533 4.873 4.340 0.000 0.000 0.288 6 L C -0.910 175.858 176.870 -0.170 0.000 1.079 6 L CA -0.498 53.937 54.840 -0.676 0.000 0.830 6 L CB 0.694 42.064 42.059 -1.148 0.000 1.200 6 L HN 0.688 nan 8.230 nan 0.000 0.438 7 L N 6.037 127.205 121.223 -0.091 0.000 2.264 7 L HA 0.436 4.776 4.340 0.000 0.000 0.287 7 L C 0.189 177.083 176.870 0.040 0.000 1.039 7 L CA 0.173 55.069 54.840 0.093 0.000 0.829 7 L CB 0.025 42.203 42.059 0.198 0.000 1.211 7 L HN 0.705 nan 8.230 nan 0.000 0.427 8 N N 4.626 123.356 118.700 0.050 0.000 2.714 8 N HA -0.232 4.508 4.740 0.000 0.000 0.252 8 N C 1.024 176.556 175.510 0.038 0.000 1.014 8 N CA 1.176 54.259 53.050 0.055 0.000 0.735 8 N CB -1.061 37.465 38.487 0.066 0.000 0.924 8 N HN 1.178 nan 8.380 nan 0.000 0.540 9 G N -0.778 108.027 108.800 0.009 0.000 2.253 9 G HA2 -0.339 3.621 3.960 0.000 0.000 0.251 9 G HA3 -0.339 3.621 3.960 0.000 0.000 0.251 9 G C -0.180 174.714 174.900 -0.010 0.000 0.998 9 G CA 0.638 45.747 45.100 0.014 0.000 0.621 9 G HN 0.609 nan 8.290 nan 0.000 0.524 10 E N 1.744 121.926 120.200 -0.031 0.000 2.166 10 E HA 0.520 4.870 4.350 0.000 0.000 0.275 10 E C 0.721 177.264 176.600 -0.096 0.000 0.941 10 E CA 0.078 56.456 56.400 -0.037 0.000 0.784 10 E CB 0.859 30.546 29.700 -0.022 0.000 1.115 10 E HN 0.336 nan 8.360 nan 0.000 0.399 11 T N 2.122 116.636 114.554 -0.067 0.000 2.926 11 T HA 0.359 4.709 4.350 0.000 0.000 0.307 11 T C 0.081 174.677 174.700 -0.174 0.000 1.059 11 T CA -0.629 61.415 62.100 -0.092 0.000 1.122 11 T CB 1.081 69.987 68.868 0.064 0.000 0.972 11 T HN 0.411 nan 8.240 nan 0.000 0.545 12 R N 0.858 121.151 120.500 -0.345 0.000 2.548 12 R HA 0.450 4.791 4.340 0.000 0.000 0.280 12 R C -1.201 174.829 176.300 -0.450 0.000 1.061 12 R CA -0.612 55.232 56.100 -0.426 0.000 0.915 12 R CB 1.465 31.394 30.300 -0.618 0.000 1.210 12 R HN 0.796 nan 8.270 nan 0.000 0.442 13 R N 2.616 122.996 120.500 -0.200 0.000 2.514 13 R HA 0.701 5.042 4.340 0.000 0.000 0.301 13 R C -0.969 175.323 176.300 -0.014 0.000 0.962 13 R CA -1.096 54.944 56.100 -0.100 0.000 0.882 13 R CB 2.185 32.462 30.300 -0.039 0.000 1.143 13 R HN 0.271 nan 8.270 nan 0.000 0.452 14 V N 2.988 122.922 119.914 0.034 0.000 2.623 14 V HA 0.356 4.476 4.120 0.000 0.000 0.304 14 V C -0.049 176.094 176.094 0.081 0.000 1.054 14 V CA -0.955 61.413 62.300 0.114 0.000 0.882 14 V CB 2.021 33.941 31.823 0.161 0.000 1.002 14 V HN 0.668 nan 8.190 nan 0.000 0.424 15 R N 3.757 124.313 120.500 0.093 0.000 2.316 15 R HA 0.455 4.795 4.340 0.000 0.000 0.314 15 R C -0.668 175.678 176.300 0.077 0.000 1.069 15 R CA -0.123 56.019 56.100 0.070 0.000 0.959 15 R CB 0.599 30.939 30.300 0.068 0.000 0.987 15 R HN 0.596 nan 8.270 nan 0.000 0.446 16 I N 3.781 124.379 120.570 0.046 0.000 2.301 16 I HA 0.041 4.211 4.170 0.000 0.000 0.292 16 I C 1.089 177.240 176.117 0.056 0.000 1.046 16 I CA 0.219 61.545 61.300 0.042 0.000 1.282 16 I CB 1.175 39.175 38.000 0.000 0.000 1.409 16 I HN 0.651 nan 8.210 nan 0.000 0.484 17 E N 3.005 123.248 120.200 0.072 0.000 2.330 17 E HA 0.014 4.364 4.350 0.000 0.000 0.200 17 E C -0.258 176.388 176.600 0.077 0.000 0.922 17 E CA 0.250 56.693 56.400 0.071 0.000 0.935 17 E CB 0.554 30.297 29.700 0.071 0.000 0.917 17 E HN 0.515 nan 8.360 nan 0.000 0.491 18 D N 1.540 121.991 120.400 0.085 0.000 2.460 18 D HA 0.094 4.734 4.640 0.000 0.000 0.232 18 D C -1.694 174.663 176.300 0.096 0.000 1.079 18 D CA -2.323 51.731 54.000 0.090 0.000 0.864 18 D CB 1.455 42.310 40.800 0.092 0.000 1.048 18 D HN -0.185 nan 8.370 nan 0.000 0.523 19 P HA -0.082 nan 4.420 nan 0.000 0.223 19 P C 1.102 178.520 177.300 0.197 0.000 1.151 19 P CA 0.671 63.868 63.100 0.162 0.000 0.787 19 P CB 0.392 32.223 31.700 0.218 0.000 0.788 20 T N -1.370 113.275 114.554 0.151 0.000 3.065 20 T HA 0.002 4.352 4.350 0.000 0.000 0.252 20 T C 0.886 175.649 174.700 0.105 0.000 1.099 20 T CA -0.122 62.063 62.100 0.142 0.000 1.063 20 T CB -0.414 68.524 68.868 0.116 0.000 0.948 20 T HN 0.117 nan 8.240 nan 0.000 0.506 21 Q N 2.528 122.384 119.800 0.092 0.000 2.274 21 Q HA 0.125 4.465 4.340 0.000 0.000 0.280 21 Q C 0.091 176.127 176.000 0.060 0.000 1.047 21 Q CA -0.254 55.601 55.803 0.087 0.000 0.907 21 Q CB 0.535 29.343 28.738 0.116 0.000 1.171 21 Q HN 0.488 nan 8.270 nan 0.000 0.381 22 S N 3.254 118.991 115.700 0.062 0.000 2.603 22 S HA 0.031 4.501 4.470 0.000 0.000 0.268 22 S C 0.915 175.543 174.600 0.047 0.000 1.317 22 S CA -0.788 57.432 58.200 0.034 0.000 1.012 22 S CB 0.980 64.200 63.200 0.033 0.000 0.926 22 S HN 0.768 nan 8.310 nan 0.000 0.539 23 L N 2.123 123.341 121.223 -0.008 0.000 2.083 23 L HA 0.036 4.376 4.340 0.000 0.000 0.209 23 L C 2.137 179.066 176.870 0.097 0.000 1.083 23 L CA 1.677 56.515 54.840 -0.004 0.000 0.752 23 L CB -1.197 40.799 42.059 -0.104 0.000 0.899 23 L HN 0.893 nan 8.230 nan 0.000 0.433 24 L N -0.535 120.725 121.223 0.061 0.000 2.012 24 L HA -0.195 4.145 4.340 0.000 0.000 0.210 24 L C 2.429 179.355 176.870 0.093 0.000 1.073 24 L CA 1.779 56.659 54.840 0.067 0.000 0.748 24 L CB -0.743 41.341 42.059 0.041 0.000 0.891 24 L HN 0.309 nan 8.230 nan 0.000 0.431 25 E N -0.773 119.489 120.200 0.103 0.000 2.038 25 E HA -0.307 4.043 4.350 0.000 0.000 0.195 25 E C 1.916 178.596 176.600 0.133 0.000 1.000 25 E CA 2.001 58.463 56.400 0.104 0.000 0.803 25 E CB -0.902 28.862 29.700 0.107 0.000 0.750 25 E HN 0.750 nan 8.360 nan 0.000 0.448 26 W N 1.242 122.542 121.300 0.001 0.000 2.355 26 W HA -0.186 4.478 4.660 0.006 0.000 0.309 26 W C 2.077 178.606 176.519 0.018 0.000 1.206 26 W CA 0.979 58.330 57.345 0.011 0.000 1.284 26 W CB -0.282 29.180 29.460 0.003 0.000 1.145 26 W HN 0.008 nan 8.180 nan 0.000 0.502 27 L N 0.956 122.369 121.223 0.317 0.000 2.042 27 L HA -0.212 4.128 4.340 0.000 0.000 0.210 27 L C 2.500 179.350 176.870 -0.033 0.000 1.076 27 L CA 1.963 56.898 54.840 0.158 0.000 0.749 27 L CB -1.396 40.773 42.059 0.185 0.000 0.893 27 L HN 0.024 nan 8.230 nan 0.000 0.432 28 R N -1.310 119.181 120.500 -0.014 0.000 2.115 28 R HA 0.016 4.357 4.340 0.000 0.000 0.226 28 R C 2.137 178.385 176.300 -0.087 0.000 1.100 28 R CA 0.989 57.066 56.100 -0.038 0.000 0.980 28 R CB -0.427 29.871 30.300 -0.002 0.000 0.875 28 R HN 0.343 nan 8.270 nan 0.000 0.445 29 A N 1.164 123.906 122.820 -0.130 0.000 2.067 29 A HA -0.102 4.218 4.320 0.000 0.000 0.219 29 A C 1.671 179.089 177.584 -0.277 0.000 1.158 29 A CA 1.030 52.961 52.037 -0.177 0.000 0.661 29 A CB -0.025 18.869 19.000 -0.177 0.000 0.801 29 A HN 0.103 nan 8.150 nan 0.000 0.452 30 E N -1.395 118.567 120.200 -0.396 0.000 2.371 30 E HA 0.114 4.464 4.350 0.000 0.000 0.194 30 E C 1.417 177.885 176.600 -0.220 0.000 1.012 30 E CA 0.814 56.960 56.400 -0.425 0.000 0.860 30 E CB 0.033 29.341 29.700 -0.652 0.000 0.811 30 E HN 0.766 nan 8.360 nan 0.000 0.502 31 G N 0.975 109.684 108.800 -0.152 0.000 2.195 31 G HA2 -0.256 3.704 3.960 0.000 0.000 0.224 31 G HA3 -0.256 3.704 3.960 0.000 0.000 0.224 31 G C 0.409 175.271 174.900 -0.062 0.000 0.990 31 G CA 0.102 45.148 45.100 -0.090 0.000 0.639 31 G HN 0.230 nan 8.290 nan 0.000 0.514 32 L N 2.259 123.444 121.223 -0.063 0.000 2.388 32 L HA 0.292 4.632 4.340 0.000 0.000 0.252 32 L C 1.911 178.769 176.870 -0.019 0.000 1.357 32 L CA 0.546 55.373 54.840 -0.022 0.000 1.214 32 L CB 0.238 42.306 42.059 0.014 0.000 1.392 32 L HN 0.196 nan 8.230 nan 0.000 0.432 33 T N 0.467 115.005 114.554 -0.026 0.000 3.085 33 T HA -0.028 4.322 4.350 0.000 0.000 0.263 33 T C 1.884 176.557 174.700 -0.044 0.000 1.127 33 T CA 1.125 63.209 62.100 -0.028 0.000 1.103 33 T CB 0.098 68.954 68.868 -0.021 0.000 0.921 33 T HN 0.754 nan 8.240 nan 0.000 0.510 34 G N 0.832 109.607 108.800 -0.042 0.000 2.448 34 G HA2 -0.094 3.866 3.960 0.000 0.000 0.219 34 G HA3 -0.094 3.866 3.960 0.000 0.000 0.219 34 G C 0.776 175.622 174.900 -0.090 0.000 1.127 34 G CA 0.623 45.687 45.100 -0.062 0.000 0.766 34 G HN 0.474 nan 8.290 nan 0.000 0.552 35 T N 2.667 117.184 114.554 -0.062 0.000 2.738 35 T HA 0.344 4.694 4.350 0.000 0.000 0.293 35 T C 0.033 174.675 174.700 -0.097 0.000 0.913 35 T CA -0.152 61.908 62.100 -0.066 0.000 1.103 35 T CB 1.070 69.927 68.868 -0.018 0.000 0.880 35 T HN 0.080 nan 8.240 nan 0.000 0.526 36 K N 2.946 123.242 120.400 -0.173 0.000 2.110 36 K HA 0.305 4.625 4.320 0.000 0.000 0.263 36 K C 0.137 176.719 176.600 -0.029 0.000 0.975 36 K CA -0.643 55.508 56.287 -0.226 0.000 0.895 36 K CB 1.788 33.830 32.500 -0.762 0.000 1.060 36 K HN 0.628 nan 8.250 nan 0.000 0.448 37 E N 1.055 121.312 120.200 0.095 0.000 2.152 37 E HA 0.185 4.535 4.350 0.000 0.000 0.285 37 E C 0.354 177.108 176.600 0.257 0.000 1.043 37 E CA -0.311 56.174 56.400 0.140 0.000 0.839 37 E CB 0.652 30.421 29.700 0.116 0.000 1.069 37 E HN 0.781 nan 8.360 nan 0.000 0.399 38 G N 2.635 111.559 108.800 0.206 0.000 2.673 38 G HA2 -0.066 3.894 3.960 0.000 0.000 0.208 38 G HA3 -0.066 3.894 3.960 0.000 0.000 0.208 38 G C 0.959 175.931 174.900 0.120 0.000 1.128 38 G CA 0.758 45.993 45.100 0.226 0.000 0.805 38 G HN 0.741 nan 8.290 nan 0.000 0.526 39 C N -3.850 115.504 119.300 0.090 0.000 5.133 39 C HA 0.400 4.860 4.460 0.000 0.000 0.475 39 C C 0.811 175.833 174.990 0.054 0.000 1.286 39 C CA 0.218 59.273 59.018 0.062 0.000 2.394 39 C CB -0.657 27.115 27.740 0.054 0.000 3.130 39 C HN 0.375 nan 8.230 nan 0.000 0.490 40 N N 1.567 120.299 118.700 0.053 0.000 2.780 40 N HA -0.219 4.521 4.740 0.000 0.000 0.248 40 N C 0.320 175.852 175.510 0.037 0.000 1.102 40 N CA 1.173 54.250 53.050 0.045 0.000 0.697 40 N CB -0.693 37.824 38.487 0.049 0.000 1.028 40 N HN 0.919 nan 8.380 nan 0.000 0.554 41 E N -1.616 118.604 120.200 0.032 0.000 2.653 41 E HA 0.172 4.522 4.350 0.000 0.000 0.218 41 E C 1.066 177.677 176.600 0.018 0.000 0.911 41 E CA 0.772 57.188 56.400 0.027 0.000 1.355 41 E CB 0.525 30.246 29.700 0.034 0.000 1.314 41 E HN 0.472 nan 8.360 nan 0.000 0.686 42 G N 1.320 110.130 108.800 0.016 0.000 2.238 42 G HA2 -0.226 3.735 3.960 0.000 0.000 0.217 42 G HA3 -0.226 3.735 3.960 0.000 0.000 0.217 42 G C 0.688 175.595 174.900 0.011 0.000 0.996 42 G CA 0.387 45.493 45.100 0.010 0.000 0.632 42 G HN 0.280 nan 8.290 nan 0.000 0.503 43 D N 0.066 120.477 120.400 0.018 0.000 2.249 43 D HA 0.010 4.650 4.640 0.000 0.000 0.205 43 D C 2.488 178.803 176.300 0.024 0.000 0.962 43 D CA 1.510 55.522 54.000 0.020 0.000 0.860 43 D CB 0.029 40.844 40.800 0.025 0.000 0.955 43 D HN 0.745 nan 8.370 nan 0.000 0.505 44 C N -0.967 118.350 119.300 0.028 0.000 3.019 44 C HA 0.552 5.012 4.460 0.000 0.000 0.295 44 C C 1.912 176.902 174.990 0.000 0.000 1.256 44 C CA 0.555 59.597 59.018 0.040 0.000 1.706 44 C CB -0.069 27.715 27.740 0.072 0.000 2.153 44 C HN 0.336 nan 8.230 nan 0.000 0.618 45 G N 1.074 109.860 108.800 -0.023 0.000 2.187 45 G HA2 -0.164 3.796 3.960 0.000 0.000 0.261 45 G HA3 -0.164 3.796 3.960 0.000 0.000 0.261 45 G C 1.164 176.018 174.900 -0.077 0.000 1.000 45 G CA 0.697 45.754 45.100 -0.073 0.000 0.718 45 G HN 1.502 nan 8.290 nan 0.000 0.519 46 A N -0.627 122.185 122.820 -0.013 0.000 2.121 46 A HA 0.172 4.493 4.320 0.000 0.000 0.218 46 A C 2.450 180.008 177.584 -0.044 0.000 1.154 46 A CA 2.246 54.282 52.037 -0.002 0.000 0.679 46 A CB -0.644 18.411 19.000 0.091 0.000 0.795 46 A HN 1.813 nan 8.150 nan 0.000 0.458 47 C N -2.163 117.119 119.300 -0.030 0.000 2.855 47 C HA 0.336 4.796 4.460 0.000 0.000 0.279 47 C C 0.791 175.758 174.990 -0.038 0.000 1.270 47 C CA -0.350 58.649 59.018 -0.031 0.000 1.702 47 C CB -2.004 25.732 27.740 -0.008 0.000 1.949 47 C HN 0.315 nan 8.230 nan 0.000 0.618 48 T N 3.294 117.817 114.554 -0.052 0.000 2.800 48 T HA 0.319 4.669 4.350 0.000 0.000 0.283 48 T C 0.338 175.012 174.700 -0.043 0.000 0.999 48 T CA 1.046 63.113 62.100 -0.056 0.000 1.176 48 T CB 0.042 68.862 68.868 -0.080 0.000 0.973 48 T HN 0.912 nan 8.240 nan 0.000 0.519 49 V N 1.849 121.740 119.914 -0.039 0.000 2.960 49 V HA 0.714 4.834 4.120 0.000 0.000 0.315 49 V C -0.319 175.753 176.094 -0.037 0.000 1.087 49 V CA -1.459 60.822 62.300 -0.032 0.000 0.982 49 V CB 2.248 34.052 31.823 -0.031 0.000 1.039 49 V HN 0.853 nan 8.190 nan 0.000 0.437 50 M N 4.723 124.307 119.600 -0.028 0.000 2.101 50 M HA 0.618 5.098 4.480 0.000 0.000 0.340 50 M C -0.848 175.432 176.300 -0.034 0.000 1.057 50 M CA -0.683 54.600 55.300 -0.028 0.000 0.984 50 M CB 0.827 33.417 32.600 -0.017 0.000 1.560 50 M HN 0.869 nan 8.290 nan 0.000 0.435 51 I N 1.975 122.517 120.570 -0.047 0.000 2.577 51 I HA 0.696 4.866 4.170 0.000 0.000 0.305 51 I C -0.729 175.367 176.117 -0.036 0.000 0.986 51 I CA -0.876 60.391 61.300 -0.055 0.000 1.189 51 I CB 1.686 39.636 38.000 -0.083 0.000 1.355 51 I HN 0.783 nan 8.210 nan 0.000 0.476 52 R N 2.483 122.968 120.500 -0.024 0.000 2.725 52 R HA 0.548 4.889 4.340 0.000 0.000 0.277 52 R C -1.837 174.475 176.300 0.021 0.000 0.987 52 R CA -0.281 55.818 56.100 -0.002 0.000 0.901 52 R CB 2.076 32.381 30.300 0.009 0.000 1.207 52 R HN 1.027 nan 8.270 nan 0.000 0.463 53 D N 1.757 122.173 120.400 0.026 0.000 3.557 53 D HA 0.209 4.849 4.640 0.000 0.000 0.331 53 D C 0.249 176.569 176.300 0.033 0.000 1.442 53 D CA -0.175 53.852 54.000 0.046 0.000 0.971 53 D CB -0.145 40.669 40.800 0.023 0.000 1.423 53 D HN 0.372 nan 8.370 nan 0.000 0.604 54 A N -0.313 122.520 122.820 0.022 0.000 2.015 54 A HA 0.308 4.628 4.320 0.000 0.000 0.219 54 A C 1.997 179.580 177.584 -0.002 0.000 1.163 54 A CA 2.134 54.176 52.037 0.009 0.000 0.646 54 A CB -1.181 17.820 19.000 0.002 0.000 0.806 54 A HN 0.682 nan 8.150 nan 0.000 0.448 55 A N -1.721 121.093 122.820 -0.010 0.000 2.167 55 A HA 0.467 4.787 4.320 0.000 0.000 0.214 55 A C 1.430 179.004 177.584 -0.017 0.000 1.151 55 A CA 1.510 53.536 52.037 -0.018 0.000 0.735 55 A CB -0.654 18.328 19.000 -0.030 0.000 0.802 55 A HN 1.895 nan 8.150 nan 0.000 0.467 56 G N -1.261 107.533 108.800 -0.010 0.000 2.255 56 G HA2 0.323 4.283 3.960 0.000 0.000 0.216 56 G HA3 0.323 4.283 3.960 0.000 0.000 0.216 56 G C -0.231 174.662 174.900 -0.010 0.000 1.307 56 G CA 0.108 45.202 45.100 -0.011 0.000 1.162 56 G HN 1.624 nan 8.290 nan 0.000 0.494 57 S N -0.508 115.184 115.700 -0.015 0.000 2.541 57 S HA 0.897 5.367 4.470 0.000 0.000 0.280 57 S C -0.511 174.077 174.600 -0.020 0.000 1.112 57 S CA 0.188 58.378 58.200 -0.016 0.000 0.925 57 S CB 2.374 65.568 63.200 -0.010 0.000 1.067 57 S HN 1.636 nan 8.310 nan 0.000 0.479 58 R N 0.541 121.026 120.500 -0.025 0.000 2.710 58 R HA 0.806 5.146 4.340 0.000 0.000 0.270 58 R C -1.286 174.996 176.300 -0.031 0.000 1.021 58 R CA -1.219 54.864 56.100 -0.027 0.000 0.889 58 R CB 1.346 31.625 30.300 -0.035 0.000 1.243 58 R HN 0.807 nan 8.270 nan 0.000 0.464 59 A N 1.707 124.510 122.820 -0.028 0.000 2.274 59 A HA 0.616 4.937 4.320 0.000 0.000 0.309 59 A C 0.139 177.699 177.584 -0.040 0.000 1.226 59 A CA -0.537 51.480 52.037 -0.033 0.000 0.853 59 A CB 0.827 19.809 19.000 -0.030 0.000 1.146 59 A HN 0.727 nan 8.150 nan 0.000 0.518 60 V N 0.380 120.266 119.914 -0.046 0.000 3.102 60 V HA 0.573 4.694 4.120 0.000 0.000 0.312 60 V C -0.559 175.506 176.094 -0.047 0.000 1.135 60 V CA -1.515 60.756 62.300 -0.048 0.000 1.022 60 V CB 1.988 33.776 31.823 -0.060 0.000 1.056 60 V HN 0.707 nan 8.190 nan 0.000 0.436 61 N N 1.660 120.335 118.700 -0.041 0.000 2.442 61 N HA 0.391 5.131 4.740 0.000 0.000 0.265 61 N C 1.062 176.550 175.510 -0.037 0.000 1.138 61 N CA 0.486 53.515 53.050 -0.035 0.000 0.956 61 N CB 1.758 40.231 38.487 -0.024 0.000 1.067 61 N HN 1.015 nan 8.380 nan 0.000 0.474 62 A N 1.809 124.610 122.820 -0.032 0.000 2.019 62 A HA -0.164 4.157 4.320 0.000 0.000 0.219 62 A C 2.216 179.790 177.584 -0.018 0.000 1.164 62 A CA 1.253 53.272 52.037 -0.030 0.000 0.644 62 A CB -0.563 18.428 19.000 -0.015 0.000 0.805 62 A HN 0.879 nan 8.150 nan 0.000 0.449 63 C N -1.759 117.537 119.300 -0.007 0.000 2.468 63 C HA 0.272 4.733 4.460 0.000 0.000 0.277 63 C C 2.225 177.213 174.990 -0.003 0.000 1.400 63 C CA 0.561 59.582 59.018 0.006 0.000 1.770 63 C CB -1.519 26.231 27.740 0.018 0.000 1.905 63 C HN 0.446 nan 8.230 nan 0.000 0.519 64 L N -0.161 121.051 121.223 -0.017 0.000 2.375 64 L HA 0.217 4.557 4.340 0.000 0.000 0.215 64 L C 1.504 178.353 176.870 -0.035 0.000 1.108 64 L CA 0.271 55.095 54.840 -0.027 0.000 0.830 64 L CB -0.336 41.705 42.059 -0.030 0.000 0.959 64 L HN 0.304 nan 8.230 nan 0.000 0.457 65 M N 1.410 120.981 119.600 -0.048 0.000 2.143 65 M HA 0.252 4.732 4.480 0.000 0.000 0.348 65 M C -0.421 175.829 176.300 -0.084 0.000 1.375 65 M CA 0.362 55.615 55.300 -0.078 0.000 1.124 65 M CB 0.627 33.162 32.600 -0.109 0.000 1.669 65 M HN -0.012 nan 8.290 nan 0.000 0.469 66 M N 4.571 124.122 119.600 -0.083 0.000 2.277 66 M HA 0.208 4.689 4.480 0.000 0.000 0.350 66 M C 0.953 177.101 176.300 -0.253 0.000 1.180 66 M CA -0.403 54.842 55.300 -0.091 0.000 1.103 66 M CB 1.294 33.927 32.600 0.056 0.000 1.577 66 M HN 0.804 nan 8.290 nan 0.000 0.459 67 L N 2.842 123.911 121.223 -0.256 0.000 2.010 67 L HA -0.208 4.133 4.340 0.000 0.000 0.219 67 L C -0.619 175.984 176.870 -0.445 0.000 1.077 67 L CA 1.955 56.564 54.840 -0.385 0.000 0.773 67 L CB -1.307 40.540 42.059 -0.354 0.000 0.892 67 L HN 0.601 nan 8.230 nan 0.000 0.436 68 P HA -0.170 nan 4.420 nan 0.000 0.229 68 P C 1.117 178.116 177.300 -0.502 0.000 1.150 68 P CA 1.129 63.889 63.100 -0.566 0.000 0.765 68 P CB 0.006 31.204 31.700 -0.837 0.000 0.783 69 Q N -0.687 118.802 119.800 -0.518 0.000 2.269 69 Q HA 0.026 4.366 4.340 0.000 0.000 0.201 69 Q C 1.807 177.673 176.000 -0.223 0.000 0.946 69 Q CA 0.665 56.270 55.803 -0.330 0.000 0.877 69 Q CB -0.292 28.241 28.738 -0.342 0.000 0.963 69 Q HN 0.401 nan 8.270 nan 0.000 0.472 70 I N -2.430 117.961 120.570 -0.299 0.000 3.735 70 I HA 0.284 4.454 4.170 0.000 0.000 0.310 70 I C 0.465 176.471 176.117 -0.185 0.000 1.270 70 I CA -0.555 60.562 61.300 -0.305 0.000 1.207 70 I CB -0.065 37.607 38.000 -0.547 0.000 1.013 70 I HN -0.211 nan 8.210 nan 0.000 0.452 71 A N 1.818 124.585 122.820 -0.088 0.000 2.522 71 A HA 0.437 4.757 4.320 0.000 0.000 0.256 71 A C 1.562 179.199 177.584 0.088 0.000 1.086 71 A CA 0.596 52.625 52.037 -0.013 0.000 0.763 71 A CB -0.743 18.169 19.000 -0.145 0.000 1.024 71 A HN 1.082 nan 8.150 nan 0.000 0.502 72 G N 2.203 111.104 108.800 0.169 0.000 2.199 72 G HA2 -0.237 3.723 3.960 0.000 0.000 0.254 72 G HA3 -0.237 3.723 3.960 0.000 0.000 0.254 72 G C 0.350 175.461 174.900 0.351 0.000 0.982 72 G CA 0.796 46.035 45.100 0.232 0.000 0.632 72 G HN 0.838 nan 8.290 nan 0.000 0.529 73 K N 0.250 120.791 120.400 0.236 0.000 2.148 73 K HA 0.754 5.074 4.320 0.000 0.000 0.239 73 K C 0.172 176.803 176.600 0.052 0.000 1.018 73 K CA -0.089 56.287 56.287 0.148 0.000 0.923 73 K CB 1.449 33.958 32.500 0.015 0.000 1.117 73 K HN 0.519 nan 8.250 nan 0.000 0.477 74 A N 1.708 124.515 122.820 -0.022 0.000 2.258 74 A HA 0.406 4.726 4.320 0.000 0.000 0.316 74 A C -1.173 176.368 177.584 -0.073 0.000 1.279 74 A CA -0.576 51.368 52.037 -0.155 0.000 0.876 74 A CB 0.232 19.156 19.000 -0.127 0.000 1.170 74 A HN 0.507 nan 8.150 nan 0.000 0.520 75 L N 2.387 123.582 121.223 -0.047 0.000 2.317 75 L HA 0.843 5.183 4.340 0.000 0.000 0.281 75 L C -0.195 176.682 176.870 0.013 0.000 1.024 75 L CA -0.328 54.496 54.840 -0.026 0.000 0.810 75 L CB 1.438 43.467 42.059 -0.050 0.000 1.240 75 L HN 0.674 nan 8.230 nan 0.000 0.427 76 R N 2.071 122.577 120.500 0.011 0.000 2.502 76 R HA 0.631 4.972 4.340 0.000 0.000 0.300 76 R C -0.665 175.655 176.300 0.033 0.000 0.984 76 R CA -0.059 56.063 56.100 0.037 0.000 0.882 76 R CB 1.418 31.743 30.300 0.042 0.000 1.180 76 R HN 0.896 nan 8.270 nan 0.000 0.444 77 T N 0.421 115.004 114.554 0.049 0.000 2.910 77 T HA 0.246 4.597 4.350 0.000 0.000 0.279 77 T C 1.233 175.955 174.700 0.037 0.000 0.989 77 T CA -0.723 61.399 62.100 0.037 0.000 0.968 77 T CB 0.819 69.717 68.868 0.049 0.000 1.135 77 T HN 0.434 nan 8.240 nan 0.000 0.562 78 I N 1.386 121.967 120.570 0.019 0.000 2.194 78 I HA -0.171 3.999 4.170 0.000 0.000 0.246 78 I C 2.256 178.392 176.117 0.032 0.000 1.093 78 I CA 1.840 63.150 61.300 0.018 0.000 1.355 78 I CB -0.662 37.335 38.000 -0.004 0.000 1.046 78 I HN 0.841 nan 8.210 nan 0.000 0.413 79 E N -0.187 120.029 120.200 0.026 0.000 2.533 79 E HA -0.031 4.319 4.350 0.000 0.000 0.201 79 E C 1.551 178.174 176.600 0.039 0.000 1.097 79 E CA 0.873 57.288 56.400 0.024 0.000 0.887 79 E CB -0.586 29.121 29.700 0.013 0.000 0.855 79 E HN 0.628 nan 8.360 nan 0.000 0.540 80 G N 0.514 109.355 108.800 0.068 0.000 3.274 80 G HA2 0.136 4.096 3.960 0.000 0.000 0.250 80 G HA3 0.136 4.096 3.960 0.000 0.000 0.250 80 G C 1.239 176.256 174.900 0.196 0.000 1.024 80 G CA -0.318 44.843 45.100 0.102 0.000 0.840 80 G HN 0.047 nan 8.290 nan 0.000 0.522 81 I N 1.974 122.656 120.570 0.187 0.000 2.286 81 I HA 0.099 4.269 4.170 0.000 0.000 0.245 81 I C 2.063 178.493 176.117 0.522 0.000 1.104 81 I CA 0.363 61.837 61.300 0.290 0.000 1.397 81 I CB -1.112 36.963 38.000 0.125 0.000 1.072 81 I HN 0.148 nan 8.210 nan 0.000 0.417 82 A N 1.079 124.059 122.820 0.266 0.000 2.406 82 A HA 0.504 4.824 4.320 0.000 0.000 0.243 82 A C 0.650 178.036 177.584 -0.330 0.000 1.082 82 A CA 0.152 52.257 52.037 0.113 0.000 0.786 82 A CB -0.013 18.987 19.000 -0.002 0.000 1.029 82 A HN 0.339 nan 8.150 nan 0.000 0.495 83 A N 2.150 124.374 122.820 -0.994 0.000 2.425 83 A HA 0.470 4.790 4.320 0.000 0.000 0.242 83 A C -1.162 175.975 177.584 -0.744 0.000 1.077 83 A CA -0.720 50.300 52.037 -1.695 0.000 0.781 83 A CB -0.538 17.484 19.000 -1.631 0.000 1.020 83 A HN 0.616 nan 8.150 nan 0.000 0.494 84 P HA -0.224 nan 4.420 nan 0.000 0.216 84 P C 0.887 178.056 177.300 -0.218 0.000 1.154 84 P CA 1.865 64.801 63.100 -0.272 0.000 0.865 84 P CB -0.023 31.572 31.700 -0.176 0.000 0.789 85 D N -2.449 117.806 120.400 -0.243 0.000 2.269 85 D HA -0.049 4.591 4.640 0.000 0.000 0.208 85 D C 1.502 177.706 176.300 -0.160 0.000 0.963 85 D CA 1.511 55.411 54.000 -0.167 0.000 0.864 85 D CB -0.355 40.359 40.800 -0.142 0.000 0.936 85 D HN 0.317 nan 8.370 nan 0.000 0.505 86 G N 0.999 109.669 108.800 -0.217 0.000 2.421 86 G HA2 -0.229 3.731 3.960 0.000 0.000 0.188 86 G HA3 -0.229 3.731 3.960 0.000 0.000 0.188 86 G C 0.338 175.142 174.900 -0.161 0.000 1.001 86 G CA -0.104 44.898 45.100 -0.163 0.000 0.693 86 G HN 0.431 nan 8.290 nan 0.000 0.479 87 R N 1.148 121.526 120.500 -0.203 0.000 2.538 87 R HA 0.419 4.760 4.340 0.000 0.000 0.282 87 R C 0.636 176.865 176.300 -0.119 0.000 1.009 87 R CA -0.081 55.931 56.100 -0.146 0.000 1.063 87 R CB 0.044 30.257 30.300 -0.145 0.000 0.945 87 R HN 0.302 nan 8.270 nan 0.000 0.414 88 L N 3.214 124.435 121.223 -0.003 0.000 2.464 88 L HA 0.127 4.468 4.340 0.000 0.000 0.264 88 L C 1.082 178.087 176.870 0.225 0.000 1.199 88 L CA -0.328 54.565 54.840 0.088 0.000 0.818 88 L CB 0.445 42.544 42.059 0.068 0.000 1.102 88 L HN 0.589 nan 8.230 nan 0.000 0.473 89 H N 2.601 121.802 119.070 0.219 0.000 2.707 89 H HA 0.054 4.610 4.556 0.000 0.000 0.359 89 H C -1.786 173.570 175.328 0.046 0.000 1.113 89 H CA -1.393 54.783 56.048 0.213 0.000 1.422 89 H CB 1.694 31.541 29.762 0.141 0.000 1.443 89 H HN 0.308 nan 8.280 nan 0.000 0.591 90 P HA -0.204 nan 4.420 nan 0.000 0.217 90 P C 1.687 179.024 177.300 0.062 0.000 1.148 90 P CA 0.907 63.981 63.100 -0.043 0.000 0.834 90 P CB 0.302 31.862 31.700 -0.234 0.000 0.783 91 V N -0.616 119.440 119.914 0.236 0.000 2.307 91 V HA -0.276 3.844 4.120 0.000 0.000 0.245 91 V C 2.531 178.655 176.094 0.050 0.000 1.045 91 V CA 1.866 64.205 62.300 0.065 0.000 1.024 91 V CB -1.138 30.619 31.823 -0.109 0.000 0.651 91 V HN 0.175 nan 8.190 nan 0.000 0.449 92 Q N -0.737 119.118 119.800 0.091 0.000 2.050 92 Q HA -0.297 4.043 4.340 0.000 0.000 0.202 92 Q C 2.357 178.381 176.000 0.041 0.000 0.980 92 Q CA 2.004 57.845 55.803 0.063 0.000 0.840 92 Q CB -0.231 28.564 28.738 0.095 0.000 0.898 92 Q HN 0.555 nan 8.270 nan 0.000 0.424 93 Q N 0.618 120.448 119.800 0.050 0.000 2.061 93 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 93 Q C 1.877 177.880 176.000 0.004 0.000 0.984 93 Q CA 1.952 57.766 55.803 0.019 0.000 0.846 93 Q CB -0.470 28.283 28.738 0.024 0.000 0.902 93 Q HN 0.378 nan 8.270 nan 0.000 0.421 94 A N -0.100 122.740 122.820 0.034 0.000 1.933 94 A HA -0.171 4.149 4.320 0.000 0.000 0.218 94 A C 2.037 179.663 177.584 0.070 0.000 1.175 94 A CA 1.719 53.803 52.037 0.080 0.000 0.628 94 A CB -0.516 18.539 19.000 0.091 0.000 0.814 94 A HN 0.447 nan 8.150 nan 0.000 0.444 95 M N -0.777 118.834 119.600 0.017 0.000 2.229 95 M HA -0.011 4.469 4.480 0.000 0.000 0.264 95 M C 2.045 178.316 176.300 -0.049 0.000 1.063 95 M CA 1.174 56.467 55.300 -0.011 0.000 1.114 95 M CB -0.854 31.735 32.600 -0.019 0.000 1.387 95 M HN 0.446 nan 8.290 nan 0.000 0.420 96 I N 0.022 120.553 120.570 -0.064 0.000 2.286 96 I HA -0.275 3.895 4.170 0.000 0.000 0.245 96 I C 1.893 177.863 176.117 -0.245 0.000 1.104 96 I CA 0.938 62.173 61.300 -0.110 0.000 1.397 96 I CB -0.478 37.481 38.000 -0.069 0.000 1.072 96 I HN 0.198 nan 8.210 nan 0.000 0.417 97 D N 0.151 120.411 120.400 -0.232 0.000 2.084 97 D HA -0.175 4.466 4.640 0.000 0.000 0.194 97 D C 1.730 177.673 176.300 -0.596 0.000 0.990 97 D CA 1.475 55.242 54.000 -0.388 0.000 0.826 97 D CB -0.416 40.177 40.800 -0.344 0.000 0.971 97 D HN 0.413 nan 8.370 nan 0.000 0.453 98 H N 0.347 119.267 119.070 -0.250 0.000 2.567 98 H HA 0.052 4.608 4.556 0.000 0.000 0.294 98 H C -0.099 175.171 175.328 -0.097 0.000 1.050 98 H CA 0.007 55.959 56.048 -0.160 0.000 1.168 98 H CB -0.252 29.464 29.762 -0.076 0.000 1.422 98 H HN 0.318 nan 8.280 nan 0.000 0.562 99 H N -0.317 118.764 119.070 0.019 0.000 2.592 99 H HA -0.127 4.429 4.556 -0.000 0.000 0.323 99 H C 1.456 176.768 175.328 -0.028 0.000 1.117 99 H CA 0.705 56.748 56.048 -0.010 0.000 1.120 99 H CB -1.711 28.043 29.762 -0.014 0.000 1.561 99 H HN 0.602 nan 8.280 nan 0.000 0.409 100 G N 0.136 108.943 108.800 0.013 0.000 2.813 100 G HA2 0.078 4.038 3.960 0.000 0.000 0.209 100 G HA3 0.078 4.038 3.960 0.000 0.000 0.209 100 G C 0.735 175.572 174.900 -0.106 0.000 1.150 100 G CA 0.625 45.684 45.100 -0.069 0.000 0.785 100 G HN 0.574 nan 8.290 nan 0.000 0.535 101 S N -1.403 114.273 115.700 -0.040 0.000 2.513 101 S HA 0.631 5.102 4.470 0.000 0.000 0.299 101 S C 0.070 174.669 174.600 -0.002 0.000 1.087 101 S CA -0.681 57.501 58.200 -0.031 0.000 1.012 101 S CB 2.686 65.882 63.200 -0.007 0.000 1.044 101 S HN 0.183 nan 8.310 nan 0.000 0.485 102 Q N 0.619 120.415 119.800 -0.008 0.000 2.517 102 Q HA 0.107 4.448 4.340 0.000 0.000 0.188 102 Q C 2.216 178.227 176.000 0.017 0.000 0.736 102 Q CA 0.754 56.557 55.803 -0.000 0.000 0.834 102 Q CB -0.300 28.424 28.738 -0.022 0.000 1.198 102 Q HN 0.994 nan 8.270 nan 0.000 0.596 103 C N -0.358 118.959 119.300 0.027 0.000 2.495 103 C HA 0.420 4.880 4.460 0.000 0.000 0.275 103 C C 1.723 176.771 174.990 0.095 0.000 1.392 103 C CA 0.654 59.704 59.018 0.054 0.000 1.766 103 C CB -0.679 27.092 27.740 0.051 0.000 1.933 103 C HN 0.847 nan 8.230 nan 0.000 0.519 104 G N -0.384 108.472 108.800 0.093 0.000 2.199 104 G HA2 -0.356 3.604 3.960 0.000 0.000 0.254 104 G HA3 -0.356 3.604 3.960 0.000 0.000 0.254 104 G C 0.462 175.440 174.900 0.130 0.000 0.982 104 G CA 0.519 45.674 45.100 0.091 0.000 0.632 104 G HN 0.584 nan 8.290 nan 0.000 0.529 105 F N 1.445 121.416 119.950 0.036 0.000 2.234 105 F HA -0.006 4.518 4.527 -0.004 0.000 0.299 105 F C 2.819 178.664 175.800 0.074 0.000 1.087 105 F CA 2.497 60.525 58.000 0.046 0.000 1.340 105 F CB -0.150 38.872 39.000 0.036 0.000 1.031 105 F HN 0.592 nan 8.300 nan 0.000 0.500 106 C N -1.773 117.673 119.300 0.243 0.000 2.673 106 C HA 0.117 4.578 4.460 0.000 0.000 0.264 106 C C 2.439 177.598 174.990 0.281 0.000 1.304 106 C CA 0.593 59.764 59.018 0.255 0.000 1.727 106 C CB -1.497 26.473 27.740 0.384 0.000 1.932 106 C HN 0.373 nan 8.230 nan 0.000 0.563 107 T N 3.121 117.780 114.554 0.176 0.000 2.665 107 T HA -0.100 4.250 4.350 0.000 0.000 0.268 107 T C -0.353 174.419 174.700 0.120 0.000 1.035 107 T CA 2.599 64.785 62.100 0.144 0.000 1.151 107 T CB -1.401 67.499 68.868 0.055 0.000 0.862 107 T HN 0.466 nan 8.240 nan 0.000 0.438 108 P HA -0.045 nan 4.420 nan 0.000 0.215 108 P C 1.811 179.119 177.300 0.013 0.000 1.153 108 P CA 1.271 64.370 63.100 -0.002 0.000 0.853 108 P CB -0.542 31.114 31.700 -0.072 0.000 0.788 109 G N -1.368 107.435 108.800 0.005 0.000 2.446 109 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 109 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 109 G C 1.364 176.237 174.900 -0.045 0.000 1.168 109 G CA 0.464 45.539 45.100 -0.042 0.000 0.771 109 G HN 0.163 nan 8.290 nan 0.000 0.551 110 F N 0.704 120.657 119.950 0.006 0.000 2.069 110 F HA -0.059 4.468 4.527 -0.001 0.000 0.298 110 F C 2.726 178.518 175.800 -0.013 0.000 1.113 110 F CA 0.790 58.799 58.000 0.014 0.000 1.214 110 F CB -0.102 38.913 39.000 0.026 0.000 0.978 110 F HN -0.004 nan 8.300 nan 0.000 0.474 111 I N -0.263 120.410 120.570 0.171 0.000 2.151 111 I HA -0.286 3.885 4.170 0.000 0.000 0.243 111 I C 2.452 178.559 176.117 -0.016 0.000 1.080 111 I CA 1.340 62.669 61.300 0.047 0.000 1.339 111 I CB -1.450 36.562 38.000 0.021 0.000 1.039 111 I HN -0.011 nan 8.210 nan 0.000 0.409 112 V N 0.403 120.311 119.914 -0.009 0.000 2.287 112 V HA -0.279 3.841 4.120 0.000 0.000 0.248 112 V C 2.654 178.731 176.094 -0.029 0.000 1.053 112 V CA 2.097 64.378 62.300 -0.031 0.000 1.027 112 V CB -0.753 31.055 31.823 -0.026 0.000 0.646 112 V HN 0.367 nan 8.190 nan 0.000 0.447 113 S N -0.679 115.010 115.700 -0.018 0.000 2.370 113 S HA -0.198 4.272 4.470 0.000 0.000 0.226 113 S C 1.935 176.560 174.600 0.042 0.000 1.033 113 S CA 1.939 60.135 58.200 -0.007 0.000 1.011 113 S CB -0.323 62.847 63.200 -0.050 0.000 0.852 113 S HN 0.482 nan 8.310 nan 0.000 0.457 114 M N 0.683 120.320 119.600 0.062 0.000 2.156 114 M HA -0.043 4.437 4.480 0.000 0.000 0.264 114 M C 2.466 178.790 176.300 0.040 0.000 1.067 114 M CA 1.267 56.617 55.300 0.084 0.000 1.131 114 M CB -0.483 32.155 32.600 0.063 0.000 1.368 114 M HN 0.381 nan 8.290 nan 0.000 0.416 115 A N 0.566 123.326 122.820 -0.100 0.000 1.877 115 A HA -0.085 4.236 4.320 0.000 0.000 0.216 115 A C 2.364 179.945 177.584 -0.005 0.000 1.186 115 A CA 1.992 53.895 52.037 -0.223 0.000 0.620 115 A CB -0.966 17.790 19.000 -0.407 0.000 0.822 115 A HN 0.490 nan 8.150 nan 0.000 0.443 116 A N -0.260 122.559 122.820 -0.001 0.000 1.933 116 A HA 0.173 4.493 4.320 0.000 0.000 0.218 116 A C 2.478 180.090 177.584 0.047 0.000 1.175 116 A CA 2.038 54.086 52.037 0.019 0.000 0.628 116 A CB -0.932 18.068 19.000 0.000 0.000 0.814 116 A HN 1.054 nan 8.150 nan 0.000 0.444 117 A N -1.550 121.318 122.820 0.080 0.000 1.930 117 A HA -0.194 4.126 4.320 0.000 0.000 0.217 117 A C 2.133 179.795 177.584 0.129 0.000 1.175 117 A CA 1.618 53.718 52.037 0.105 0.000 0.627 117 A CB -0.893 18.213 19.000 0.177 0.000 0.815 117 A HN 0.727 nan 8.150 nan 0.000 0.443 118 H N -0.514 118.604 119.070 0.080 0.000 2.357 118 H HA -0.131 4.426 4.556 0.001 0.000 0.301 118 H C 1.828 177.188 175.328 0.053 0.000 1.082 118 H CA 1.743 57.850 56.048 0.098 0.000 1.342 118 H CB -0.093 29.771 29.762 0.170 0.000 1.389 118 H HN 0.560 nan 8.280 nan 0.000 0.511 119 D N 0.609 121.078 120.400 0.115 0.000 2.097 119 D HA -0.130 4.510 4.640 0.000 0.000 0.195 119 D C 1.929 178.213 176.300 -0.027 0.000 0.989 119 D CA 0.631 54.649 54.000 0.030 0.000 0.827 119 D CB -0.003 40.815 40.800 0.030 0.000 0.966 119 D HN 0.290 nan 8.370 nan 0.000 0.456 120 R N 0.449 120.938 120.500 -0.018 0.000 2.313 120 R HA -0.058 4.282 4.340 0.000 0.000 0.199 120 R C -0.111 176.156 176.300 -0.055 0.000 0.958 120 R CA 0.116 56.196 56.100 -0.033 0.000 1.047 120 R CB -0.021 30.265 30.300 -0.023 0.000 0.955 120 R HN 0.086 nan 8.270 nan 0.000 0.481 121 D N 1.486 121.838 120.400 -0.080 0.000 2.803 121 D HA -0.181 4.459 4.640 0.000 0.000 0.233 121 D C -1.051 175.202 176.300 -0.078 0.000 1.182 121 D CA 0.832 54.770 54.000 -0.103 0.000 0.726 121 D CB -0.255 40.477 40.800 -0.113 0.000 0.987 121 D HN 0.076 nan 8.370 nan 0.000 0.412 122 R N 1.159 121.622 120.500 -0.062 0.000 2.514 122 R HA 0.396 4.736 4.340 0.000 0.000 0.301 122 R C 1.105 177.280 176.300 -0.209 0.000 0.962 122 R CA -0.602 55.435 56.100 -0.105 0.000 0.882 122 R CB 1.295 31.551 30.300 -0.075 0.000 1.143 122 R HN 0.155 nan 8.270 nan 0.000 0.452 123 K N 0.575 120.755 120.400 -0.366 0.000 2.402 123 K HA 0.031 4.351 4.320 0.000 0.000 0.204 123 K C -0.226 175.780 176.600 -0.991 0.000 1.056 123 K CA 0.016 55.820 56.287 -0.804 0.000 1.069 123 K CB 0.758 33.022 32.500 -0.394 0.000 0.888 123 K HN 0.526 nan 8.250 nan 0.000 0.546 124 D N 0.980 121.069 120.400 -0.518 0.000 2.608 124 D HA -0.049 4.592 4.640 0.000 0.000 0.224 124 D C 0.361 176.538 176.300 -0.206 0.000 1.123 124 D CA -0.191 53.628 54.000 -0.301 0.000 1.030 124 D CB -0.314 40.394 40.800 -0.154 0.000 1.093 124 D HN 0.201 nan 8.370 nan 0.000 0.497 125 Y N 0.451 120.763 120.300 0.020 0.000 2.274 125 Y HA -0.185 4.365 4.550 0.001 0.000 0.290 125 Y C 2.028 177.948 175.900 0.032 0.000 1.145 125 Y CA 0.664 58.787 58.100 0.037 0.000 1.203 125 Y CB -0.001 38.489 38.460 0.050 0.000 0.984 125 Y HN 0.180 nan 8.280 nan 0.000 0.533 126 D N 0.398 120.880 120.400 0.136 0.000 2.092 126 D HA -0.170 4.470 4.640 0.000 0.000 0.193 126 D C 1.509 177.833 176.300 0.040 0.000 0.994 126 D CA 1.694 55.735 54.000 0.068 0.000 0.828 126 D CB -0.290 40.529 40.800 0.033 0.000 0.963 126 D HN 0.391 nan 8.370 nan 0.000 0.450 127 D N -0.153 120.261 120.400 0.023 0.000 2.194 127 D HA -0.064 4.576 4.640 0.000 0.000 0.204 127 D C 2.206 178.519 176.300 0.021 0.000 0.964 127 D CA 0.126 54.135 54.000 0.014 0.000 0.846 127 D CB -0.146 40.653 40.800 -0.002 0.000 0.962 127 D HN 0.094 nan 8.370 nan 0.000 0.490 128 L N 0.216 121.460 121.223 0.034 0.000 2.027 128 L HA -0.053 4.288 4.340 0.000 0.000 0.206 128 L C 2.111 179.009 176.870 0.047 0.000 1.074 128 L CA 1.379 56.246 54.840 0.045 0.000 0.745 128 L CB -0.570 41.536 42.059 0.079 0.000 0.898 128 L HN 0.030 nan 8.230 nan 0.000 0.433 129 L N -1.464 119.810 121.223 0.086 0.000 2.628 129 L HA 0.178 4.518 4.340 0.000 0.000 0.229 129 L C 2.268 179.142 176.870 0.006 0.000 1.137 129 L CA 0.261 55.136 54.840 0.059 0.000 0.909 129 L CB -0.590 41.614 42.059 0.242 0.000 1.137 129 L HN 0.137 nan 8.230 nan 0.000 0.470 130 A N 0.971 123.793 122.820 0.002 0.000 1.948 130 A HA -0.170 4.150 4.320 0.000 0.000 0.220 130 A C 2.372 179.942 177.584 -0.023 0.000 1.177 130 A CA 1.926 53.952 52.037 -0.017 0.000 0.636 130 A CB -0.997 18.004 19.000 0.002 0.000 0.815 130 A HN 0.440 nan 8.150 nan 0.000 0.449 131 G N -0.498 108.279 108.800 -0.038 0.000 2.471 131 G HA2 -0.104 3.856 3.960 0.000 0.000 0.219 131 G HA3 -0.104 3.856 3.960 0.000 0.000 0.219 131 G C 0.364 175.204 174.900 -0.100 0.000 1.125 131 G CA 0.536 45.606 45.100 -0.050 0.000 0.775 131 G HN 0.602 nan 8.290 nan 0.000 0.548 132 N N 0.651 119.224 118.700 -0.211 0.000 2.469 132 N HA 0.415 5.155 4.740 0.000 0.000 0.239 132 N C -0.558 174.909 175.510 -0.072 0.000 1.053 132 N CA -0.167 52.635 53.050 -0.412 0.000 0.937 132 N CB 1.473 39.181 38.487 -1.300 0.000 1.163 132 N HN 0.060 nan 8.380 nan 0.000 0.509 133 L N 1.468 122.747 121.223 0.093 0.000 2.367 133 L HA 0.342 4.682 4.340 0.000 0.000 0.275 133 L C 0.035 177.140 176.870 0.391 0.000 1.129 133 L CA -0.497 54.518 54.840 0.292 0.000 0.839 133 L CB 0.664 42.835 42.059 0.186 0.000 1.133 133 L HN 0.524 nan 8.230 nan 0.000 0.453 134 C N 3.719 123.275 119.300 0.428 0.000 2.563 134 C HA 0.537 4.997 4.460 0.000 0.000 0.314 134 C C 0.925 175.858 174.990 -0.094 0.000 1.199 134 C CA -0.616 58.462 59.018 0.100 0.000 1.564 134 C CB 1.722 29.382 27.740 -0.133 0.000 2.173 134 C HN 0.975 nan 8.230 nan 0.000 0.485 135 R N 2.172 122.641 120.500 -0.052 0.000 2.404 135 R HA 0.352 4.692 4.340 0.000 0.000 0.237 135 R C 1.014 177.266 176.300 -0.080 0.000 0.907 135 R CA 0.983 57.057 56.100 -0.044 0.000 1.063 135 R CB -0.498 29.804 30.300 0.004 0.000 1.134 135 R HN 0.860 nan 8.270 nan 0.000 0.529 136 C N -1.946 117.283 119.300 -0.117 0.000 2.464 136 C HA 0.186 4.646 4.460 0.000 0.000 0.348 136 C C 2.262 177.175 174.990 -0.128 0.000 1.367 136 C CA 0.756 59.716 59.018 -0.096 0.000 2.012 136 C CB 0.304 28.006 27.740 -0.064 0.000 2.434 136 C HN 0.627 nan 8.230 nan 0.000 0.536 137 T N -2.037 112.395 114.554 -0.204 0.000 3.035 137 T HA 0.285 4.635 4.350 0.000 0.000 0.259 137 T C 1.622 176.220 174.700 -0.171 0.000 1.078 137 T CA 1.608 63.598 62.100 -0.183 0.000 1.132 137 T CB -0.245 68.490 68.868 -0.220 0.000 0.900 137 T HN 1.036 nan 8.240 nan 0.000 0.480 138 G N 0.474 109.117 108.800 -0.262 0.000 2.143 138 G HA2 -0.333 3.627 3.960 0.000 0.000 0.249 138 G HA3 -0.333 3.627 3.960 0.000 0.000 0.249 138 G C 0.597 175.513 174.900 0.028 0.000 0.981 138 G CA 0.432 45.466 45.100 -0.110 0.000 0.665 138 G HN 0.674 nan 8.290 nan 0.000 0.528 139 Y N -2.955 117.331 120.300 -0.022 0.000 3.299 139 Y HA -0.387 4.163 4.550 0.001 0.000 0.448 139 Y C 2.757 178.630 175.900 -0.044 0.000 1.224 139 Y CA 2.460 60.538 58.100 -0.036 0.000 2.431 139 Y CB -1.875 36.605 38.460 0.033 0.000 0.866 139 Y HN 1.192 nan 8.280 nan 0.000 0.499 140 A N 0.395 123.282 122.820 0.112 0.000 1.892 140 A HA -0.204 4.116 4.320 0.000 0.000 0.218 140 A C 0.036 177.628 177.584 0.014 0.000 1.188 140 A CA 2.351 54.424 52.037 0.060 0.000 0.631 140 A CB -1.711 17.320 19.000 0.051 0.000 0.822 140 A HN 0.501 nan 8.150 nan 0.000 0.447 141 P HA -0.094 nan 4.420 nan 0.000 0.219 141 P C 1.445 178.713 177.300 -0.053 0.000 1.150 141 P CA 0.968 64.069 63.100 0.002 0.000 0.814 141 P CB -0.197 31.520 31.700 0.027 0.000 0.787 142 I N -0.696 119.815 120.570 -0.097 0.000 2.394 142 I HA -0.175 3.996 4.170 0.000 0.000 0.251 142 I C 2.660 178.691 176.117 -0.142 0.000 1.136 142 I CA 0.892 62.099 61.300 -0.156 0.000 1.425 142 I CB -0.520 37.306 38.000 -0.290 0.000 1.079 142 I HN -0.104 nan 8.210 nan 0.000 0.425 143 L N 0.741 121.906 121.223 -0.096 0.000 2.056 143 L HA -0.196 4.145 4.340 0.000 0.000 0.207 143 L C 2.832 179.576 176.870 -0.211 0.000 1.078 143 L CA 1.570 56.330 54.840 -0.134 0.000 0.749 143 L CB -0.299 41.743 42.059 -0.028 0.000 0.901 143 L HN 0.228 nan 8.230 nan 0.000 0.433 144 R N -0.413 119.962 120.500 -0.208 0.000 2.081 144 R HA -0.164 4.177 4.340 0.000 0.000 0.235 144 R C 2.303 178.278 176.300 -0.541 0.000 1.131 144 R CA 1.354 57.225 56.100 -0.382 0.000 0.960 144 R CB -0.487 29.568 30.300 -0.409 0.000 0.856 144 R HN 0.409 nan 8.270 nan 0.000 0.436 145 A N 1.479 124.094 122.820 -0.342 0.000 1.877 145 A HA -0.123 4.197 4.320 0.000 0.000 0.216 145 A C 2.427 179.901 177.584 -0.184 0.000 1.186 145 A CA 1.729 53.659 52.037 -0.178 0.000 0.620 145 A CB -0.771 18.187 19.000 -0.071 0.000 0.822 145 A HN 0.396 nan 8.150 nan 0.000 0.443 146 A N -0.318 122.331 122.820 -0.285 0.000 1.902 146 A HA -0.184 4.136 4.320 0.000 0.000 0.217 146 A C 1.931 179.296 177.584 -0.364 0.000 1.181 146 A CA 1.769 53.544 52.037 -0.437 0.000 0.623 146 A CB -0.527 17.916 19.000 -0.927 0.000 0.818 146 A HN 0.656 nan 8.150 nan 0.000 0.443 147 E N -0.394 119.625 120.200 -0.302 0.000 2.072 147 E HA -0.018 4.332 4.350 0.000 0.000 0.190 147 E C 2.307 178.896 176.600 -0.018 0.000 0.982 147 E CA 0.805 57.164 56.400 -0.068 0.000 0.803 147 E CB -0.260 29.413 29.700 -0.044 0.000 0.755 147 E HN 0.608 nan 8.360 nan 0.000 0.453 148 A N 1.401 124.173 122.820 -0.081 0.000 1.933 148 A HA -0.078 4.242 4.320 0.000 0.000 0.218 148 A C 2.343 179.961 177.584 0.056 0.000 1.175 148 A CA 1.590 53.627 52.037 0.001 0.000 0.628 148 A CB -0.501 18.516 19.000 0.027 0.000 0.814 148 A HN 0.281 nan 8.150 nan 0.000 0.444 149 A N -0.385 122.463 122.820 0.046 0.000 2.014 149 A HA 0.310 4.631 4.320 0.000 0.000 0.218 149 A C 2.368 180.086 177.584 0.224 0.000 1.163 149 A CA 1.505 53.591 52.037 0.083 0.000 0.652 149 A CB -0.746 18.272 19.000 0.030 0.000 0.808 149 A HN 0.974 nan 8.150 nan 0.000 0.449 150 A N -0.306 122.649 122.820 0.226 0.000 2.019 150 A HA 0.115 4.435 4.320 0.000 0.000 0.219 150 A C 2.228 179.914 177.584 0.170 0.000 1.164 150 A CA 1.655 53.847 52.037 0.259 0.000 0.644 150 A CB -1.100 18.049 19.000 0.248 0.000 0.805 150 A HN 0.714 nan 8.150 nan 0.000 0.449 151 G N -0.734 108.148 108.800 0.136 0.000 2.598 151 G HA2 0.064 4.024 3.960 0.000 0.000 0.215 151 G HA3 0.064 4.024 3.960 0.000 0.000 0.215 151 G C 0.476 175.435 174.900 0.099 0.000 1.131 151 G CA 0.087 45.242 45.100 0.092 0.000 0.785 151 G HN 0.454 nan 8.290 nan 0.000 0.539 152 E N 1.023 121.323 120.200 0.166 0.000 2.277 152 E HA 0.274 4.624 4.350 0.000 0.000 0.274 152 E C -2.246 174.461 176.600 0.179 0.000 1.022 152 E CA -2.248 54.244 56.400 0.152 0.000 0.853 152 E CB 1.289 31.062 29.700 0.121 0.000 1.086 152 E HN 0.061 nan 8.360 nan 0.000 0.397 153 P HA 0.170 nan 4.420 nan 0.000 0.269 153 P C -2.499 174.865 177.300 0.108 0.000 1.215 153 P CA -1.180 61.950 63.100 0.050 0.000 0.780 153 P CB -0.472 31.238 31.700 0.017 0.000 0.898 154 P HA 0.079 nan 4.420 nan 0.000 0.269 154 P C -0.378 176.818 177.300 -0.174 0.000 1.215 154 P CA 0.037 63.151 63.100 0.022 0.000 0.780 154 P CB 0.162 31.818 31.700 -0.073 0.000 0.898 155 A N 1.990 124.570 122.820 -0.400 0.000 2.444 155 A HA 0.106 4.426 4.320 0.000 0.000 0.287 155 A C 1.010 178.161 177.584 -0.720 0.000 1.195 155 A CA -0.081 51.364 52.037 -0.987 0.000 0.858 155 A CB -0.801 17.226 19.000 -1.623 0.000 1.117 155 A HN 0.688 nan 8.150 nan 0.000 0.521 156 D N 1.589 121.741 120.400 -0.414 0.000 2.219 156 D HA -0.241 4.399 4.640 0.000 0.000 0.205 156 D C 1.281 177.556 176.300 -0.040 0.000 0.970 156 D CA 1.463 55.385 54.000 -0.130 0.000 0.851 156 D CB -0.379 40.431 40.800 0.016 0.000 0.943 156 D HN 0.830 nan 8.370 nan 0.000 0.488 157 W N 0.961 122.277 121.300 0.026 0.000 2.425 157 W HA 0.112 4.773 4.660 0.001 0.000 0.277 157 W C 1.460 178.005 176.519 0.043 0.000 1.231 157 W CA 0.129 57.492 57.345 0.031 0.000 1.248 157 W CB -0.593 28.882 29.460 0.026 0.000 1.117 157 W HN -0.059 nan 8.180 nan 0.000 0.568 158 L N 0.781 121.779 121.223 -0.375 0.000 2.156 158 L HA -0.115 4.225 4.340 0.000 0.000 0.208 158 L C 2.726 179.554 176.870 -0.069 0.000 1.095 158 L CA 1.414 56.149 54.840 -0.175 0.000 0.770 158 L CB -0.710 41.194 42.059 -0.258 0.000 0.914 158 L HN 0.121 nan 8.230 nan 0.000 0.439 159 Q N -0.435 119.311 119.800 -0.089 0.000 2.378 159 Q HA -0.032 4.308 4.340 0.000 0.000 0.205 159 Q C 2.247 178.255 176.000 0.013 0.000 0.954 159 Q CA 0.883 56.665 55.803 -0.034 0.000 0.901 159 Q CB -0.019 28.690 28.738 -0.047 0.000 0.981 159 Q HN 0.495 nan 8.270 nan 0.000 0.483 160 A N 1.181 124.025 122.820 0.040 0.000 2.172 160 A HA -0.162 4.158 4.320 0.000 0.000 0.216 160 A C 1.169 178.802 177.584 0.082 0.000 1.154 160 A CA 1.185 53.264 52.037 0.071 0.000 0.701 160 A CB -0.075 18.987 19.000 0.104 0.000 0.789 160 A HN 0.200 nan 8.150 nan 0.000 0.465 161 D N 0.251 120.694 120.400 0.073 0.000 2.269 161 D HA 0.047 4.687 4.640 0.000 0.000 0.208 161 D C 1.957 178.324 176.300 0.113 0.000 0.963 161 D CA 1.064 55.112 54.000 0.081 0.000 0.864 161 D CB -0.272 40.552 40.800 0.040 0.000 0.936 161 D HN 0.447 nan 8.370 nan 0.000 0.505 162 A N 0.876 123.744 122.820 0.080 0.000 2.178 162 A HA 0.028 4.348 4.320 0.000 0.000 0.218 162 A C 2.196 179.833 177.584 0.088 0.000 1.157 162 A CA 1.429 53.511 52.037 0.076 0.000 0.689 162 A CB -0.330 18.694 19.000 0.041 0.000 0.787 162 A HN 0.213 nan 8.150 nan 0.000 0.465 163 A N -1.250 121.631 122.820 0.102 0.000 2.119 163 A HA 0.266 4.587 4.320 0.000 0.000 0.216 163 A C 0.727 178.376 177.584 0.109 0.000 1.152 163 A CA -0.113 51.975 52.037 0.086 0.000 0.708 163 A CB -0.458 18.589 19.000 0.078 0.000 0.805 163 A HN 0.496 nan 8.150 nan 0.000 0.460 164 F N 0.233 120.190 119.950 0.012 0.000 2.518 164 F HA 0.335 4.863 4.527 0.001 0.000 0.359 164 F C 1.637 177.441 175.800 0.006 0.000 1.118 164 F CA 1.343 59.350 58.000 0.011 0.000 1.287 164 F CB 0.478 39.490 39.000 0.020 0.000 1.132 164 F HN 0.222 nan 8.300 nan 0.000 0.587 165 T N 2.920 116.908 114.554 -0.943 0.000 10.222 165 T HA -0.275 4.075 4.350 0.000 0.000 0.382 165 T C 0.438 174.964 174.700 -0.290 0.000 1.698 165 T CA 1.581 63.266 62.100 -0.693 0.000 2.662 165 T CB -1.497 67.064 68.868 -0.512 0.000 2.712 165 T HN 0.515 nan 8.240 nan 0.000 1.066 180 A N 0.253 123.132 122.820 0.099 0.000 2.530 180 A HA 0.534 4.854 4.320 0.000 0.000 0.297 180 A C -1.870 175.749 177.584 0.058 0.000 1.059 180 A CA -0.492 51.611 52.037 0.110 0.000 0.782 180 A CB 0.588 19.727 19.000 0.232 0.000 1.301 180 A HN 0.082 nan 8.150 nan 0.000 0.394 181 F N 2.607 122.387 119.950 -0.283 0.000 2.438 181 F HA 0.643 5.170 4.527 0.000 0.000 0.356 181 F C -0.728 174.876 175.800 -0.326 0.000 1.099 181 F CA -0.733 56.966 58.000 -0.502 0.000 1.185 181 F CB 0.848 39.069 39.000 -1.299 0.000 1.115 181 F HN 0.341 nan 8.300 nan 0.000 0.526 182 L N 8.998 129.685 121.223 -0.894 0.000 2.366 182 L HA 0.421 4.761 4.340 0.000 0.000 0.266 182 L C -2.168 174.092 176.870 -1.018 0.000 1.010 182 L CA -1.697 52.717 54.840 -0.710 0.000 0.879 182 L CB 1.009 42.817 42.059 -0.418 0.000 1.228 182 L HN 0.455 nan 8.230 nan 0.000 0.439 183 P HA 0.190 nan 4.420 nan 0.000 0.275 183 P C -0.195 176.926 177.300 -0.298 0.000 1.228 183 P CA -0.297 62.395 63.100 -0.680 0.000 0.786 183 P CB 1.568 33.066 31.700 -0.336 0.000 0.927 184 E N 0.703 120.798 120.200 -0.175 0.000 2.057 184 E HA 0.015 4.365 4.350 0.000 0.000 0.190 184 E C 0.905 177.480 176.600 -0.042 0.000 0.969 184 E CA 1.265 57.610 56.400 -0.092 0.000 0.812 184 E CB -0.504 29.158 29.700 -0.063 0.000 0.777 184 E HN 0.625 nan 8.360 nan 0.000 0.455 185 T N -1.944 112.604 114.554 -0.010 0.000 2.940 185 T HA 0.393 4.743 4.350 0.000 0.000 0.288 185 T C 1.124 175.847 174.700 0.039 0.000 1.045 185 T CA -0.572 61.539 62.100 0.019 0.000 1.018 185 T CB 1.903 70.793 68.868 0.038 0.000 1.151 185 T HN -0.229 nan 8.240 nan 0.000 0.529 186 S N 0.528 116.263 115.700 0.059 0.000 2.382 186 S HA -0.091 4.379 4.470 0.000 0.000 0.228 186 S C 1.419 176.113 174.600 0.157 0.000 1.027 186 S CA 1.387 59.648 58.200 0.101 0.000 0.991 186 S CB -0.566 62.719 63.200 0.143 0.000 0.823 186 S HN 0.807 nan 8.310 nan 0.000 0.469 187 D N 1.923 122.407 120.400 0.139 0.000 2.144 187 D HA 0.016 4.656 4.640 0.000 0.000 0.199 187 D C 2.115 178.517 176.300 0.171 0.000 0.984 187 D CA 1.158 55.249 54.000 0.152 0.000 0.834 187 D CB -0.438 40.428 40.800 0.111 0.000 0.955 187 D HN 0.377 nan 8.370 nan 0.000 0.465 188 A N 0.554 123.472 122.820 0.162 0.000 1.883 188 A HA -0.145 4.175 4.320 0.000 0.000 0.217 188 A C 2.103 179.883 177.584 0.326 0.000 1.186 188 A CA 1.268 53.443 52.037 0.230 0.000 0.624 188 A CB -0.807 18.318 19.000 0.209 0.000 0.822 188 A HN 0.286 nan 8.150 nan 0.000 0.444 189 L N -0.230 121.146 121.223 0.255 0.000 2.017 189 L HA -0.019 4.321 4.340 0.000 0.000 0.208 189 L C 2.593 179.609 176.870 0.243 0.000 1.073 189 L CA 2.358 57.341 54.840 0.239 0.000 0.745 189 L CB -0.855 41.147 42.059 -0.095 0.000 0.894 189 L HN 0.314 nan 8.230 nan 0.000 0.432 190 A N -0.666 122.307 122.820 0.254 0.000 1.940 190 A HA -0.245 4.075 4.320 0.000 0.000 0.219 190 A C 1.940 179.709 177.584 0.307 0.000 1.176 190 A CA 2.000 54.297 52.037 0.433 0.000 0.631 190 A CB -0.928 18.340 19.000 0.446 0.000 0.814 190 A HN 0.574 nan 8.150 nan 0.000 0.446 191 D N -1.645 118.903 120.400 0.246 0.000 2.084 191 D HA -0.157 4.483 4.640 0.000 0.000 0.194 191 D C 1.561 177.966 176.300 0.175 0.000 0.990 191 D CA 1.333 55.441 54.000 0.179 0.000 0.826 191 D CB -0.429 40.471 40.800 0.166 0.000 0.971 191 D HN 0.738 nan 8.370 nan 0.000 0.453 192 W N -0.025 121.282 121.300 0.012 0.000 2.409 192 W HA -0.205 4.456 4.660 0.000 0.000 0.299 192 W C 2.126 178.723 176.519 0.130 0.000 1.203 192 W CA 0.860 58.166 57.345 -0.065 0.000 1.298 192 W CB -0.476 28.661 29.460 -0.538 0.000 1.127 192 W HN -0.029 nan 8.180 nan 0.000 0.528 193 Y N 0.350 120.793 120.300 0.238 0.000 2.352 193 Y HA -0.143 4.407 4.550 0.000 0.000 0.292 193 Y C 2.124 178.013 175.900 -0.018 0.000 1.136 193 Y CA 1.519 59.681 58.100 0.103 0.000 1.227 193 Y CB -0.851 37.759 38.460 0.250 0.000 0.991 193 Y HN 0.009 nan 8.280 nan 0.000 0.545 194 L N 0.050 121.262 121.223 -0.017 0.000 2.093 194 L HA -0.034 4.306 4.340 0.000 0.000 0.208 194 L C 2.323 179.037 176.870 -0.259 0.000 1.085 194 L CA 2.028 56.790 54.840 -0.130 0.000 0.755 194 L CB -0.996 41.053 42.059 -0.017 0.000 0.904 194 L HN 0.193 nan 8.230 nan 0.000 0.435 195 A N -2.321 120.297 122.820 -0.336 0.000 2.021 195 A HA -0.018 4.302 4.320 0.000 0.000 0.216 195 A C 0.639 177.701 177.584 -0.870 0.000 1.163 195 A CA 0.579 52.280 52.037 -0.559 0.000 0.676 195 A CB -0.393 18.247 19.000 -0.599 0.000 0.818 195 A HN 0.567 nan 8.150 nan 0.000 0.453 196 H N -0.549 118.146 119.070 -0.625 0.000 2.418 196 H HA 0.200 4.756 4.556 0.001 0.000 0.238 196 H C -2.135 172.882 175.328 -0.518 0.000 1.403 196 H CA -1.505 54.154 56.048 -0.648 0.000 1.419 196 H CB 0.882 29.958 29.762 -1.143 0.000 1.463 196 H HN 0.338 nan 8.280 nan 0.000 0.515 197 P HA -0.111 nan 4.420 nan 0.000 0.220 197 P C 1.232 178.426 177.300 -0.177 0.000 1.152 197 P CA 0.855 63.660 63.100 -0.491 0.000 0.812 197 P CB 0.668 32.166 31.700 -0.337 0.000 0.792 198 E N 0.046 120.207 120.200 -0.064 0.000 2.512 198 E HA 0.185 4.535 4.350 0.000 0.000 0.195 198 E C 0.434 177.114 176.600 0.134 0.000 1.083 198 E CA -0.268 56.154 56.400 0.037 0.000 0.873 198 E CB -0.817 28.887 29.700 0.007 0.000 0.897 198 E HN 0.158 nan 8.360 nan 0.000 0.514 199 A N -0.377 122.583 122.820 0.233 0.000 2.386 199 A HA 0.295 4.615 4.320 0.000 0.000 0.248 199 A C 0.165 177.936 177.584 0.311 0.000 1.082 199 A CA -0.192 52.035 52.037 0.315 0.000 0.789 199 A CB 0.508 19.779 19.000 0.452 0.000 1.025 199 A HN 0.173 nan 8.150 nan 0.000 0.490 200 T N 3.066 117.759 114.554 0.232 0.000 2.891 200 T HA 0.405 4.755 4.350 0.000 0.000 0.315 200 T C -0.082 174.641 174.700 0.039 0.000 1.054 200 T CA 0.047 62.243 62.100 0.160 0.000 0.958 200 T CB -0.487 68.474 68.868 0.155 0.000 1.008 200 T HN 0.405 nan 8.240 nan 0.000 0.521 201 L N 4.595 125.818 121.223 -0.000 0.000 2.369 201 L HA 0.398 4.738 4.340 0.000 0.000 0.279 201 L C 0.167 176.940 176.870 -0.162 0.000 1.108 201 L CA -0.188 54.573 54.840 -0.131 0.000 0.852 201 L CB 0.073 42.005 42.059 -0.212 0.000 1.169 201 L HN 0.501 nan 8.230 nan 0.000 0.452 202 I N 3.035 123.435 120.570 -0.284 0.000 2.330 202 I HA 0.339 4.509 4.170 0.000 0.000 0.289 202 I C 0.722 176.761 176.117 -0.129 0.000 1.001 202 I CA -0.093 61.049 61.300 -0.263 0.000 1.193 202 I CB 1.700 39.425 38.000 -0.458 0.000 1.345 202 I HN 0.787 nan 8.210 nan 0.000 0.461 203 A N 5.165 127.938 122.820 -0.079 0.000 2.383 203 A HA 0.354 4.674 4.320 0.000 0.000 0.225 203 A C 1.939 179.506 177.584 -0.028 0.000 1.946 203 A CA 0.923 52.932 52.037 -0.047 0.000 0.739 203 A CB -1.146 17.825 19.000 -0.048 0.000 1.405 203 A HN 0.696 nan 8.150 nan 0.000 0.548 204 G N -1.875 106.901 108.800 -0.040 0.000 2.430 204 G HA2 0.331 4.291 3.960 0.000 0.000 0.216 204 G HA3 0.331 4.291 3.960 0.000 0.000 0.216 204 G C 1.278 176.155 174.900 -0.038 0.000 1.146 204 G CA 0.995 46.071 45.100 -0.041 0.000 0.793 204 G HN 1.940 nan 8.290 nan 0.000 0.537 205 G N -0.521 108.242 108.800 -0.062 0.000 2.143 205 G HA2 -0.311 3.649 3.960 0.000 0.000 0.249 205 G HA3 -0.311 3.649 3.960 0.000 0.000 0.249 205 G C 1.270 176.097 174.900 -0.122 0.000 0.981 205 G CA 1.522 46.565 45.100 -0.095 0.000 0.665 205 G HN 1.281 nan 8.290 nan 0.000 0.528 206 T N -3.410 111.090 114.554 -0.089 0.000 3.085 206 T HA 0.180 4.530 4.350 0.000 0.000 0.263 206 T C 1.415 176.054 174.700 -0.101 0.000 1.127 206 T CA 1.618 63.679 62.100 -0.065 0.000 1.103 206 T CB 0.235 69.101 68.868 -0.003 0.000 0.921 206 T HN 0.227 nan 8.240 nan 0.000 0.510 207 D N 0.758 121.047 120.400 -0.184 0.000 2.615 207 D HA 0.152 4.792 4.640 0.000 0.000 0.259 207 D C 2.295 178.154 176.300 -0.734 0.000 0.999 207 D CA 0.471 54.307 54.000 -0.274 0.000 0.938 207 D CB 0.139 40.851 40.800 -0.147 0.000 1.121 207 D HN 0.240 nan 8.370 nan 0.000 0.487 208 V N 2.195 121.564 119.914 -0.909 0.000 2.392 208 V HA -0.216 3.904 4.120 0.000 0.000 0.249 208 V C 2.541 178.197 176.094 -0.730 0.000 1.059 208 V CA 2.109 63.596 62.300 -1.355 0.000 1.051 208 V CB -0.737 30.622 31.823 -0.774 0.000 0.658 208 V HN 0.228 nan 8.190 nan 0.000 0.455 209 S N -0.269 115.205 115.700 -0.376 0.000 2.481 209 S HA 0.007 4.477 4.470 0.000 0.000 0.231 209 S C 1.767 176.310 174.600 -0.096 0.000 0.996 209 S CA 0.930 59.036 58.200 -0.157 0.000 0.942 209 S CB -0.468 62.681 63.200 -0.084 0.000 0.768 209 S HN 0.557 nan 8.310 nan 0.000 0.520 210 L N -0.731 120.401 121.223 -0.153 0.000 2.395 210 L HA 0.099 4.439 4.340 0.000 0.000 0.218 210 L C 2.151 179.124 176.870 0.173 0.000 1.130 210 L CA 0.412 55.255 54.840 0.005 0.000 0.826 210 L CB -0.506 41.568 42.059 0.026 0.000 0.941 210 L HN 0.412 nan 8.230 nan 0.000 0.451 211 W N -0.698 120.623 121.300 0.035 0.000 2.436 211 W HA -0.026 4.634 4.660 -0.000 0.000 0.284 211 W C 2.365 178.905 176.519 0.034 0.000 1.225 211 W CA 0.468 57.832 57.345 0.032 0.000 1.271 211 W CB -1.080 28.398 29.460 0.030 0.000 1.114 211 W HN 0.005 nan 8.180 nan 0.000 0.559 212 V N 0.993 121.041 119.914 0.224 0.000 2.426 212 V HA -0.168 3.952 4.120 0.000 0.000 0.242 212 V C 2.371 178.531 176.094 0.109 0.000 1.036 212 V CA 2.942 65.331 62.300 0.148 0.000 1.044 212 V CB -0.582 31.309 31.823 0.114 0.000 0.688 212 V HN 0.180 nan 8.190 nan 0.000 0.462 213 T N -2.232 112.375 114.554 0.089 0.000 2.812 213 T HA -0.071 4.279 4.350 0.000 0.000 0.264 213 T C 1.938 176.684 174.700 0.077 0.000 1.042 213 T CA 1.184 63.328 62.100 0.072 0.000 1.140 213 T CB -0.209 68.691 68.868 0.054 0.000 0.870 213 T HN 0.404 nan 8.240 nan 0.000 0.445 214 K N 1.322 121.779 120.400 0.094 0.000 2.216 214 K HA 0.466 4.786 4.320 0.000 0.000 0.207 214 K C 2.568 179.227 176.600 0.097 0.000 1.041 214 K CA 0.986 57.328 56.287 0.090 0.000 0.966 214 K CB -0.757 31.798 32.500 0.093 0.000 0.955 214 K HN 0.388 nan 8.250 nan 0.000 0.468 215 A N 1.540 124.440 122.820 0.133 0.000 2.235 215 A HA 0.093 4.413 4.320 0.000 0.000 0.208 215 A C 0.785 178.425 177.584 0.093 0.000 1.172 215 A CA 0.144 52.248 52.037 0.112 0.000 0.786 215 A CB -0.709 18.371 19.000 0.134 0.000 0.804 215 A HN 0.399 nan 8.150 nan 0.000 0.479 216 L N -0.866 120.417 121.223 0.100 0.000 3.833 216 L HA -0.254 4.086 4.340 0.000 0.000 0.447 216 L C 0.555 177.475 176.870 0.083 0.000 1.213 216 L CA 0.246 55.136 54.840 0.084 0.000 0.801 216 L CB -1.417 40.679 42.059 0.061 0.000 1.676 216 L HN 0.506 nan 8.230 nan 0.000 0.883 217 R N 0.080 120.648 120.500 0.113 0.000 2.596 217 R HA 0.439 4.779 4.340 0.000 0.000 0.267 217 R C -0.122 176.247 176.300 0.115 0.000 1.026 217 R CA -0.822 55.340 56.100 0.104 0.000 1.087 217 R CB 1.375 31.745 30.300 0.116 0.000 1.132 217 R HN 0.040 nan 8.270 nan 0.000 0.531 218 D N 1.421 121.879 120.400 0.096 0.000 2.375 218 D HA 0.290 4.930 4.640 0.000 0.000 0.247 218 D C -1.225 175.139 176.300 0.107 0.000 1.061 218 D CA -0.518 53.540 54.000 0.096 0.000 0.834 218 D CB 1.125 41.969 40.800 0.073 0.000 1.247 218 D HN 0.239 nan 8.370 nan 0.000 0.489 219 L N 5.476 126.771 121.223 0.119 0.000 2.295 219 L HA 0.472 4.813 4.340 0.000 0.000 0.281 219 L C -1.886 175.045 176.870 0.102 0.000 1.018 219 L CA -1.506 53.409 54.840 0.126 0.000 0.841 219 L CB 1.418 43.565 42.059 0.147 0.000 1.218 219 L HN 0.278 nan 8.230 nan 0.000 0.424 220 P HA 0.174 nan 4.420 nan 0.000 0.279 220 P C -0.463 176.905 177.300 0.113 0.000 1.276 220 P CA -0.453 62.703 63.100 0.093 0.000 0.801 220 P CB 0.820 32.568 31.700 0.079 0.000 1.127 221 E N -1.271 119.005 120.200 0.127 0.000 2.393 221 E HA -0.100 4.251 4.350 0.000 0.000 0.169 221 E C -1.502 175.242 176.600 0.240 0.000 1.591 221 E CA 0.285 56.798 56.400 0.188 0.000 0.661 221 E CB -1.439 28.352 29.700 0.151 0.000 1.097 221 E HN 0.162 nan 8.360 nan 0.000 0.356 222 V N 1.390 121.405 119.914 0.168 0.000 2.555 222 V HA 0.897 5.017 4.120 0.000 0.000 0.302 222 V C 0.310 176.320 176.094 -0.141 0.000 1.038 222 V CA -0.076 62.218 62.300 -0.010 0.000 0.887 222 V CB 1.842 33.599 31.823 -0.110 0.000 0.991 222 V HN 0.595 nan 8.190 nan 0.000 0.434 223 A N 4.287 126.924 122.820 -0.305 0.000 2.398 223 A HA 0.867 5.187 4.320 0.000 0.000 0.301 223 A C -1.293 176.006 177.584 -0.476 0.000 1.041 223 A CA -0.403 51.394 52.037 -0.400 0.000 0.711 223 A CB 1.012 19.734 19.000 -0.465 0.000 1.240 223 A HN 0.611 nan 8.150 nan 0.000 0.420 224 F N 2.445 122.280 119.950 -0.192 0.000 2.385 224 F HA 0.362 4.889 4.527 0.000 0.000 0.360 224 F C 1.054 176.759 175.800 -0.158 0.000 1.122 224 F CA -0.302 57.615 58.000 -0.138 0.000 1.090 224 F CB 1.522 40.478 39.000 -0.073 0.000 1.150 224 F HN 0.511 nan 8.300 nan 0.000 0.472 225 L N 1.503 122.717 121.223 -0.014 0.000 2.509 225 L HA 0.001 4.341 4.340 0.000 0.000 0.222 225 L C 1.885 178.713 176.870 -0.069 0.000 1.123 225 L CA 0.311 55.104 54.840 -0.078 0.000 0.856 225 L CB -0.400 41.589 42.059 -0.117 0.000 0.985 225 L HN 0.644 nan 8.230 nan 0.000 0.456 226 S N -1.934 113.720 115.700 -0.077 0.000 2.727 226 S HA -0.045 4.425 4.470 0.000 0.000 0.226 226 S C 1.141 175.520 174.600 -0.369 0.000 0.963 226 S CA 0.272 58.350 58.200 -0.203 0.000 0.950 226 S CB -0.556 62.505 63.200 -0.231 0.000 0.779 226 S HN 0.460 nan 8.310 nan 0.000 0.532 227 H N -0.651 118.363 119.070 -0.093 0.000 2.674 227 H HA 0.344 4.900 4.556 0.000 0.000 0.274 227 H C -0.572 174.691 175.328 -0.107 0.000 1.121 227 H CA -0.594 55.388 56.048 -0.111 0.000 1.132 227 H CB 0.187 29.863 29.762 -0.144 0.000 1.606 227 H HN 0.380 nan 8.280 nan 0.000 0.558 228 C N 2.396 121.682 119.300 -0.023 0.000 2.203 228 C HA 0.174 4.635 4.460 0.000 0.000 0.325 228 C C 1.823 176.794 174.990 -0.032 0.000 1.156 228 C CA -0.577 58.421 59.018 -0.033 0.000 1.597 228 C CB 0.228 27.939 27.740 -0.048 0.000 2.148 228 C HN 0.483 nan 8.230 nan 0.000 0.472 229 K N 1.695 122.081 120.400 -0.023 0.000 2.026 229 K HA -0.139 4.181 4.320 0.000 0.000 0.208 229 K C 1.603 178.190 176.600 -0.021 0.000 1.048 229 K CA 1.786 58.058 56.287 -0.026 0.000 0.929 229 K CB 0.012 32.500 32.500 -0.020 0.000 0.713 229 K HN 0.774 nan 8.250 nan 0.000 0.439 230 D N 1.057 121.451 120.400 -0.010 0.000 2.310 230 D HA -0.171 4.470 4.640 0.000 0.000 0.212 230 D C 1.741 178.045 176.300 0.005 0.000 0.965 230 D CA 0.745 54.744 54.000 -0.001 0.000 0.879 230 D CB -0.303 40.504 40.800 0.012 0.000 0.921 230 D HN 0.171 nan 8.370 nan 0.000 0.510 231 L N -0.328 120.898 121.223 0.005 0.000 2.418 231 L HA 0.195 4.535 4.340 0.000 0.000 0.218 231 L C 1.314 178.178 176.870 -0.010 0.000 1.125 231 L CA 0.495 55.345 54.840 0.016 0.000 0.835 231 L CB 0.047 42.115 42.059 0.016 0.000 0.953 231 L HN 0.037 nan 8.230 nan 0.000 0.454 232 A N -0.287 122.515 122.820 -0.029 0.000 3.264 232 A HA 0.333 4.653 4.320 0.000 0.000 0.299 232 A C -0.371 177.179 177.584 -0.056 0.000 1.272 232 A CA -0.400 51.608 52.037 -0.047 0.000 1.030 232 A CB -0.132 18.833 19.000 -0.057 0.000 1.102 232 A HN 0.172 nan 8.150 nan 0.000 0.615 233 Q N 0.014 119.781 119.800 -0.056 0.000 2.342 233 Q HA 0.540 4.881 4.340 0.000 0.000 0.267 233 Q C -1.023 174.914 176.000 -0.106 0.000 1.038 233 Q CA -0.282 55.478 55.803 -0.071 0.000 0.832 233 Q CB 2.332 31.041 28.738 -0.048 0.000 1.323 233 Q HN 0.534 nan 8.270 nan 0.000 0.448 234 I N 2.624 123.101 120.570 -0.156 0.000 2.330 234 I HA 0.390 4.560 4.170 0.000 0.000 0.286 234 I C 0.095 176.109 176.117 -0.172 0.000 1.025 234 I CA -0.300 60.846 61.300 -0.256 0.000 1.197 234 I CB 0.814 38.503 38.000 -0.518 0.000 1.358 234 I HN 0.205 nan 8.210 nan 0.000 0.467 235 R N 4.093 124.539 120.500 -0.089 0.000 2.832 235 R HA 0.488 4.829 4.340 0.000 0.000 0.271 235 R C -0.631 175.694 176.300 0.042 0.000 0.996 235 R CA -0.919 55.168 56.100 -0.022 0.000 0.977 235 R CB 2.149 32.436 30.300 -0.022 0.000 1.168 235 R HN 0.468 nan 8.270 nan 0.000 0.482 236 E N 1.410 121.633 120.200 0.039 0.000 2.055 236 E HA 0.092 4.442 4.350 0.000 0.000 0.274 236 E C -0.955 175.597 176.600 -0.079 0.000 0.949 236 E CA -0.213 56.178 56.400 -0.016 0.000 0.775 236 E CB 1.337 31.047 29.700 0.018 0.000 1.097 236 E HN 0.389 nan 8.360 nan 0.000 0.404 237 T N 3.586 118.071 114.554 -0.114 0.000 2.904 237 T HA 0.264 4.615 4.350 0.000 0.000 0.290 237 T C -1.839 172.788 174.700 -0.121 0.000 1.018 237 T CA -1.940 60.105 62.100 -0.091 0.000 1.075 237 T CB 1.009 69.838 68.868 -0.064 0.000 0.986 237 T HN 0.339 nan 8.240 nan 0.000 0.523 238 P HA 0.148 nan 4.420 nan 0.000 0.279 238 P C -0.441 176.814 177.300 -0.075 0.000 1.451 238 P CA 0.443 63.498 63.100 -0.075 0.000 0.783 238 P CB -0.499 31.172 31.700 -0.048 0.000 1.490 239 D N -3.752 116.591 120.400 -0.095 0.000 2.412 239 D HA 0.259 4.899 4.640 0.000 0.000 0.326 239 D C 0.975 177.223 176.300 -0.087 0.000 1.209 239 D CA -0.062 53.895 54.000 -0.072 0.000 0.876 239 D CB 0.193 40.969 40.800 -0.041 0.000 1.344 239 D HN 0.166 nan 8.370 nan 0.000 0.503 240 G N -0.625 108.073 108.800 -0.170 0.000 2.593 240 G HA2 0.325 4.285 3.960 0.000 0.000 0.103 240 G HA3 0.325 4.285 3.960 0.000 0.000 0.103 240 G C -1.966 172.667 174.900 -0.446 0.000 1.103 240 G CA -0.896 44.079 45.100 -0.208 0.000 1.109 240 G HN 0.032 nan 8.290 nan 0.000 0.516 241 Y N 0.572 120.923 120.300 0.085 0.000 2.386 241 Y HA 0.562 5.113 4.550 0.001 0.000 0.334 241 Y C 0.604 176.497 175.900 -0.012 0.000 1.002 241 Y CA -0.213 57.915 58.100 0.047 0.000 1.068 241 Y CB 2.556 41.093 38.460 0.129 0.000 1.203 241 Y HN 0.748 nan 8.280 nan 0.000 0.443 242 G N 4.495 113.346 108.800 0.084 0.000 2.448 242 G HA2 0.496 4.456 3.960 0.000 0.000 0.309 242 G HA3 0.496 4.456 3.960 0.000 0.000 0.309 242 G C -0.658 174.232 174.900 -0.017 0.000 1.027 242 G CA -0.265 44.847 45.100 0.020 0.000 1.104 242 G HN 0.588 nan 8.290 nan 0.000 0.428 243 I N 2.872 123.429 120.570 -0.022 0.000 2.307 243 I HA 0.296 4.466 4.170 0.000 0.000 0.289 243 I C 1.206 177.295 176.117 -0.046 0.000 1.021 243 I CA -0.474 60.787 61.300 -0.065 0.000 1.224 243 I CB 1.595 39.557 38.000 -0.062 0.000 1.376 243 I HN 0.461 nan 8.210 nan 0.000 0.470 244 G N 3.681 112.451 108.800 -0.049 0.000 2.594 244 G HA2 0.309 4.269 3.960 0.000 0.000 0.243 244 G HA3 0.309 4.269 3.960 0.000 0.000 0.243 244 G C 1.000 175.885 174.900 -0.025 0.000 1.229 244 G CA 0.061 45.145 45.100 -0.026 0.000 0.843 244 G HN 0.808 nan 8.290 nan 0.000 0.578 245 A N 0.719 123.539 122.820 -0.001 0.000 2.019 245 A HA 0.086 4.407 4.320 0.000 0.000 0.219 245 A C 2.444 180.020 177.584 -0.014 0.000 1.164 245 A CA 1.990 54.027 52.037 0.001 0.000 0.644 245 A CB -0.451 18.573 19.000 0.039 0.000 0.805 245 A HN 1.029 nan 8.150 nan 0.000 0.449 246 G N -0.831 107.957 108.800 -0.020 0.000 2.650 246 G HA2 0.256 4.216 3.960 0.000 0.000 0.214 246 G HA3 0.256 4.216 3.960 0.000 0.000 0.214 246 G C 0.491 175.356 174.900 -0.057 0.000 1.136 246 G CA 0.397 45.472 45.100 -0.041 0.000 0.789 246 G HN 0.253 nan 8.290 nan 0.000 0.536 247 V N 2.599 122.477 119.914 -0.060 0.000 2.529 247 V HA 0.200 4.320 4.120 0.000 0.000 0.292 247 V C 1.165 177.209 176.094 -0.083 0.000 1.028 247 V CA 0.003 62.259 62.300 -0.074 0.000 1.074 247 V CB 0.247 32.020 31.823 -0.083 0.000 0.958 247 V HN 0.405 nan 8.190 nan 0.000 0.481 248 T N 3.589 118.091 114.554 -0.087 0.000 2.898 248 T HA 0.262 4.612 4.350 0.000 0.000 0.301 248 T C 1.312 175.933 174.700 -0.131 0.000 1.049 248 T CA -0.716 61.323 62.100 -0.102 0.000 1.095 248 T CB 0.767 69.582 68.868 -0.089 0.000 0.976 248 T HN 0.287 nan 8.240 nan 0.000 0.539 249 I N 1.762 122.214 120.570 -0.197 0.000 2.208 249 I HA -0.169 4.001 4.170 0.000 0.000 0.245 249 I C 2.940 178.943 176.117 -0.191 0.000 1.097 249 I CA 1.829 62.949 61.300 -0.301 0.000 1.363 249 I CB -2.236 35.398 38.000 -0.611 0.000 1.051 249 I HN 0.905 nan 8.210 nan 0.000 0.413 250 A N 1.000 123.741 122.820 -0.130 0.000 1.908 250 A HA -0.138 4.182 4.320 0.000 0.000 0.218 250 A C 2.577 180.127 177.584 -0.057 0.000 1.181 250 A CA 2.241 54.232 52.037 -0.078 0.000 0.627 250 A CB -0.815 18.150 19.000 -0.058 0.000 0.818 250 A HN 0.435 nan 8.150 nan 0.000 0.445 251 A N -0.876 121.910 122.820 -0.057 0.000 1.930 251 A HA 0.041 4.361 4.320 0.000 0.000 0.217 251 A C 2.120 179.706 177.584 0.002 0.000 1.175 251 A CA 1.603 53.621 52.037 -0.031 0.000 0.627 251 A CB -0.529 18.443 19.000 -0.046 0.000 0.815 251 A HN 0.624 nan 8.150 nan 0.000 0.443 252 L N -0.167 121.042 121.223 -0.022 0.000 2.056 252 L HA -0.080 4.260 4.340 0.000 0.000 0.207 252 L C 2.454 179.352 176.870 0.047 0.000 1.078 252 L CA 2.200 57.056 54.840 0.026 0.000 0.749 252 L CB -0.513 41.522 42.059 -0.040 0.000 0.901 252 L HN 0.448 nan 8.230 nan 0.000 0.433 253 R N -0.612 119.875 120.500 -0.022 0.000 2.096 253 R HA -0.151 4.190 4.340 0.000 0.000 0.235 253 R C 2.102 178.387 176.300 -0.024 0.000 1.127 253 R CA 1.290 57.372 56.100 -0.031 0.000 0.968 253 R CB -0.320 29.953 30.300 -0.046 0.000 0.861 253 R HN 0.505 nan 8.270 nan 0.000 0.440 254 A N 0.578 123.396 122.820 -0.004 0.000 1.902 254 A HA -0.198 4.122 4.320 0.000 0.000 0.217 254 A C 1.936 179.530 177.584 0.017 0.000 1.181 254 A CA 1.339 53.376 52.037 -0.001 0.000 0.623 254 A CB -0.745 18.259 19.000 0.007 0.000 0.818 254 A HN 0.546 nan 8.150 nan 0.000 0.443 255 F N 1.015 120.913 119.950 -0.088 0.000 2.163 255 F HA 0.088 4.615 4.527 0.000 0.000 0.297 255 F C 2.353 178.081 175.800 -0.120 0.000 1.094 255 F CA 1.074 59.006 58.000 -0.113 0.000 1.290 255 F CB -0.496 38.423 39.000 -0.136 0.000 1.017 255 F HN 0.211 nan 8.300 nan 0.000 0.483 256 A N 0.019 122.628 122.820 -0.353 0.000 2.070 256 A HA -0.182 4.138 4.320 0.000 0.000 0.220 256 A C 1.980 179.381 177.584 -0.305 0.000 1.159 256 A CA 1.519 53.325 52.037 -0.386 0.000 0.656 256 A CB -0.965 17.973 19.000 -0.104 0.000 0.800 256 A HN 0.510 nan 8.150 nan 0.000 0.453 257 E N -0.134 119.933 120.200 -0.222 0.000 2.136 257 E HA -0.205 4.145 4.350 0.000 0.000 0.208 257 E C 1.882 178.364 176.600 -0.195 0.000 1.035 257 E CA 2.026 58.328 56.400 -0.163 0.000 0.838 257 E CB -0.606 29.020 29.700 -0.123 0.000 0.748 257 E HN 0.540 nan 8.360 nan 0.000 0.459 258 G N 0.011 108.645 108.800 -0.277 0.000 2.662 258 G HA2 -0.117 3.843 3.960 0.000 0.000 0.215 258 G HA3 -0.117 3.843 3.960 0.000 0.000 0.215 258 G C -0.823 173.889 174.900 -0.313 0.000 1.310 258 G CA 0.928 45.870 45.100 -0.263 0.000 0.849 258 G HN 0.323 nan 8.290 nan 0.000 0.568 259 P HA -0.090 nan 4.420 nan 0.000 0.215 259 P C 0.044 176.934 177.300 -0.684 0.000 1.157 259 P CA 1.204 63.967 63.100 -0.562 0.000 0.868 259 P CB -0.032 31.251 31.700 -0.695 0.000 0.788 260 H N -0.975 117.952 119.070 -0.238 0.000 2.423 260 H HA 0.218 4.774 4.556 0.000 0.000 0.237 260 H C -1.759 173.487 175.328 -0.137 0.000 1.391 260 H CA -1.732 54.228 56.048 -0.146 0.000 1.453 260 H CB 1.107 30.799 29.762 -0.116 0.000 1.484 260 H HN 0.181 nan 8.280 nan 0.000 0.505 261 P HA -0.096 nan 4.420 nan 0.000 0.225 261 P C 1.436 178.720 177.300 -0.027 0.000 1.148 261 P CA 0.759 63.827 63.100 -0.053 0.000 0.779 261 P CB 0.372 32.036 31.700 -0.061 0.000 0.780 262 A N 0.183 123.000 122.820 -0.005 0.000 1.873 262 A HA -0.135 4.185 4.320 0.000 0.000 0.215 262 A C 2.175 179.745 177.584 -0.023 0.000 1.186 262 A CA 1.296 53.322 52.037 -0.018 0.000 0.616 262 A CB -1.534 17.458 19.000 -0.013 0.000 0.823 262 A HN 0.180 nan 8.150 nan 0.000 0.442 263 L N -0.249 120.970 121.223 -0.006 0.000 2.056 263 L HA 0.027 4.367 4.340 0.000 0.000 0.207 263 L C 2.621 179.483 176.870 -0.014 0.000 1.078 263 L CA 2.065 56.894 54.840 -0.019 0.000 0.749 263 L CB -0.770 41.268 42.059 -0.036 0.000 0.901 263 L HN 0.327 nan 8.230 nan 0.000 0.433 264 A N -0.615 122.192 122.820 -0.022 0.000 1.972 264 A HA -0.043 4.277 4.320 0.000 0.000 0.219 264 A C 2.316 179.889 177.584 -0.019 0.000 1.169 264 A CA 1.416 53.435 52.037 -0.031 0.000 0.635 264 A CB -1.472 17.495 19.000 -0.055 0.000 0.810 264 A HN 0.521 nan 8.150 nan 0.000 0.446 265 G N -0.128 108.661 108.800 -0.018 0.000 2.421 265 G HA2 -0.132 3.828 3.960 0.000 0.000 0.216 265 G HA3 -0.132 3.828 3.960 0.000 0.000 0.216 265 G C 1.515 176.419 174.900 0.007 0.000 1.171 265 G CA 1.172 46.265 45.100 -0.012 0.000 0.775 265 G HN 0.502 nan 8.290 nan 0.000 0.543 266 L N 0.424 121.654 121.223 0.011 0.000 2.005 266 L HA 0.131 4.471 4.340 0.000 0.000 0.207 266 L C 2.639 179.564 176.870 0.092 0.000 1.072 266 L CA 1.365 56.230 54.840 0.042 0.000 0.744 266 L CB -0.371 41.705 42.059 0.028 0.000 0.895 266 L HN 0.176 nan 8.230 nan 0.000 0.433 267 L N -0.490 120.780 121.223 0.078 0.000 2.353 267 L HA -0.177 4.163 4.340 0.000 0.000 0.220 267 L C 2.706 179.639 176.870 0.106 0.000 1.133 267 L CA 0.951 55.852 54.840 0.102 0.000 0.798 267 L CB -0.606 41.444 42.059 -0.015 0.000 0.922 267 L HN 0.371 nan 8.230 nan 0.000 0.445 268 R N 0.949 121.488 120.500 0.064 0.000 2.073 268 R HA -0.136 4.204 4.340 0.000 0.000 0.234 268 R C 1.709 178.060 176.300 0.085 0.000 1.134 268 R CA 1.368 57.499 56.100 0.052 0.000 0.952 268 R CB 0.013 30.325 30.300 0.019 0.000 0.850 268 R HN 0.275 nan 8.270 nan 0.000 0.433 269 R N -0.379 120.181 120.500 0.100 0.000 2.449 269 R HA 0.057 4.397 4.340 0.000 0.000 0.262 269 R C -0.577 175.801 176.300 0.130 0.000 1.006 269 R CA -0.274 55.889 56.100 0.105 0.000 1.104 269 R CB -0.009 30.348 30.300 0.096 0.000 1.206 269 R HN 0.102 nan 8.270 nan 0.000 0.538 270 F N 1.423 121.384 119.950 0.018 0.000 2.390 270 F HA 0.326 4.853 4.527 0.000 0.000 0.361 270 F C 0.905 176.713 175.800 0.013 0.000 1.124 270 F CA -0.134 57.876 58.000 0.016 0.000 1.149 270 F CB 0.385 39.391 39.000 0.010 0.000 1.160 270 F HN 0.266 nan 8.300 nan 0.000 0.501 271 A N 3.224 126.044 122.820 -0.000 0.000 5.684 271 A HA -0.250 4.070 4.320 0.000 0.000 0.306 271 A C 0.373 178.013 177.584 0.092 0.000 1.885 271 A CA 1.185 53.257 52.037 0.058 0.000 0.721 271 A CB -2.074 17.036 19.000 0.185 0.000 1.295 271 A HN 1.494 nan 8.150 nan 0.000 0.386 272 S N -1.654 114.100 115.700 0.090 0.000 2.759 272 S HA 0.639 5.109 4.470 0.000 0.000 0.310 272 S C 0.525 175.158 174.600 0.055 0.000 1.123 272 S CA 0.674 58.907 58.200 0.056 0.000 0.959 272 S CB 1.760 64.973 63.200 0.022 0.000 1.172 272 S HN 1.220 nan 8.310 nan 0.000 0.539 273 E N 0.445 120.660 120.200 0.025 0.000 2.110 273 E HA -0.133 4.217 4.350 0.000 0.000 0.193 273 E C 1.870 178.471 176.600 0.001 0.000 0.988 273 E CA 1.724 58.131 56.400 0.011 0.000 0.804 273 E CB -0.450 29.251 29.700 0.001 0.000 0.745 273 E HN 0.702 nan 8.360 nan 0.000 0.458 274 Q N -0.854 118.942 119.800 -0.007 0.000 2.224 274 Q HA -0.028 4.312 4.340 0.000 0.000 0.203 274 Q C 2.106 178.102 176.000 -0.007 0.000 0.970 274 Q CA 1.217 57.010 55.803 -0.017 0.000 0.865 274 Q CB 0.092 28.811 28.738 -0.031 0.000 0.922 274 Q HN 0.174 nan 8.270 nan 0.000 0.445 275 V N 0.058 119.983 119.914 0.019 0.000 2.446 275 V HA -0.132 3.989 4.120 0.000 0.000 0.244 275 V C 1.999 178.118 176.094 0.042 0.000 1.039 275 V CA 1.348 63.673 62.300 0.042 0.000 1.045 275 V CB -0.290 31.583 31.823 0.084 0.000 0.681 275 V HN 0.233 nan 8.190 nan 0.000 0.459 276 R N -0.196 120.330 120.500 0.044 0.000 2.152 276 R HA -0.152 4.189 4.340 0.000 0.000 0.232 276 R C 2.337 178.608 176.300 -0.049 0.000 1.117 276 R CA 0.990 57.082 56.100 -0.013 0.000 0.981 276 R CB -0.154 30.142 30.300 -0.008 0.000 0.870 276 R HN 0.474 nan 8.270 nan 0.000 0.451 277 Q N -0.382 119.397 119.800 -0.035 0.000 2.230 277 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 277 Q C 2.042 178.006 176.000 -0.060 0.000 0.963 277 Q CA 1.462 57.236 55.803 -0.048 0.000 0.866 277 Q CB 0.340 29.052 28.738 -0.043 0.000 0.931 277 Q HN 0.411 nan 8.270 nan 0.000 0.452 278 V N -4.029 115.852 119.914 -0.054 0.000 3.359 278 V HA 0.470 4.590 4.120 0.000 0.000 0.245 278 V C 0.961 177.023 176.094 -0.055 0.000 1.247 278 V CA 0.197 62.460 62.300 -0.063 0.000 1.145 278 V CB -0.478 31.306 31.823 -0.064 0.000 0.906 278 V HN 0.011 nan 8.190 nan 0.000 0.464 279 A N 2.576 125.376 122.820 -0.034 0.000 2.477 279 A HA 0.560 4.881 4.320 0.000 0.000 0.246 279 A C 0.643 178.188 177.584 -0.066 0.000 1.078 279 A CA 0.834 52.860 52.037 -0.018 0.000 0.770 279 A CB -0.344 18.690 19.000 0.057 0.000 1.011 279 A HN 0.872 nan 8.150 nan 0.000 0.494 280 T N -0.128 114.396 114.554 -0.049 0.000 2.950 280 T HA 0.492 4.842 4.350 0.000 0.000 0.288 280 T C 0.884 175.552 174.700 -0.054 0.000 1.035 280 T CA -0.333 61.728 62.100 -0.066 0.000 1.028 280 T CB 0.962 69.800 68.868 -0.049 0.000 1.109 280 T HN 0.472 nan 8.240 nan 0.000 0.514 281 I N 1.285 121.817 120.570 -0.063 0.000 2.500 281 I HA 0.200 4.370 4.170 0.000 0.000 0.252 281 I C 2.312 178.437 176.117 0.012 0.000 1.142 281 I CA 1.527 62.804 61.300 -0.038 0.000 1.451 281 I CB -0.829 37.140 38.000 -0.053 0.000 1.093 281 I HN 0.917 nan 8.210 nan 0.000 0.430 282 G N -0.218 108.584 108.800 0.003 0.000 2.408 282 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 282 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 282 G C 1.674 176.605 174.900 0.052 0.000 1.150 282 G CA 0.555 45.665 45.100 0.016 0.000 0.776 282 G HN 0.530 nan 8.290 nan 0.000 0.542 283 G N 0.399 109.230 108.800 0.051 0.000 2.403 283 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 283 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 283 G C 1.628 176.608 174.900 0.133 0.000 1.154 283 G CA 0.941 46.086 45.100 0.076 0.000 0.784 283 G HN 0.472 nan 8.290 nan 0.000 0.538 284 N N 0.451 119.238 118.700 0.145 0.000 2.188 284 N HA -0.052 4.689 4.740 0.000 0.000 0.184 284 N C 2.248 177.917 175.510 0.265 0.000 1.018 284 N CA 0.877 54.057 53.050 0.217 0.000 0.858 284 N CB -0.082 38.551 38.487 0.244 0.000 0.989 284 N HN 0.347 nan 8.380 nan 0.000 0.426 285 I N 0.972 121.692 120.570 0.250 0.000 2.286 285 I HA -0.141 4.029 4.170 0.000 0.000 0.245 285 I C 2.343 178.719 176.117 0.432 0.000 1.104 285 I CA 0.875 62.394 61.300 0.365 0.000 1.397 285 I CB -0.205 37.893 38.000 0.164 0.000 1.072 285 I HN 0.090 nan 8.210 nan 0.000 0.417 286 A N 0.218 123.206 122.820 0.280 0.000 2.119 286 A HA -0.162 4.159 4.320 0.000 0.000 0.217 286 A C 1.916 179.690 177.584 0.316 0.000 1.153 286 A CA 1.443 53.669 52.037 0.316 0.000 0.692 286 A CB -0.713 18.408 19.000 0.202 0.000 0.799 286 A HN 0.412 nan 8.150 nan 0.000 0.458 287 N N 0.005 118.880 118.700 0.293 0.000 2.331 287 N HA 0.037 4.778 4.740 0.000 0.000 0.180 287 N C 1.115 176.800 175.510 0.291 0.000 1.019 287 N CA 1.258 54.472 53.050 0.273 0.000 0.881 287 N CB -0.264 38.361 38.487 0.231 0.000 0.972 287 N HN 0.539 nan 8.380 nan 0.000 0.435 288 G N 0.120 109.166 108.800 0.410 0.000 2.323 288 G HA2 -0.276 3.685 3.960 0.000 0.000 0.292 288 G HA3 -0.276 3.685 3.960 0.000 0.000 0.292 288 G C -0.158 174.908 174.900 0.276 0.000 1.040 288 G CA 0.782 46.178 45.100 0.495 0.000 0.942 288 G HN 0.510 nan 8.290 nan 0.000 0.506 289 S N 0.293 116.111 115.700 0.197 0.000 2.513 289 S HA 0.623 5.093 4.470 0.000 0.000 0.276 289 S C 0.171 174.788 174.600 0.029 0.000 1.254 289 S CA -0.885 57.389 58.200 0.123 0.000 1.053 289 S CB 1.411 64.680 63.200 0.114 0.000 0.958 289 S HN 0.155 nan 8.310 nan 0.000 0.491 290 P HA -0.050 nan 4.420 nan 0.000 0.217 290 P C 1.129 178.408 177.300 -0.036 0.000 1.151 290 P CA 1.122 64.217 63.100 -0.008 0.000 0.828 290 P CB -0.287 31.431 31.700 0.030 0.000 0.788 291 I N -3.234 117.333 120.570 -0.006 0.000 3.749 291 I HA 0.319 4.489 4.170 0.000 0.000 0.314 291 I C 0.906 177.001 176.117 -0.036 0.000 1.267 291 I CA -0.518 60.767 61.300 -0.025 0.000 1.169 291 I CB -0.851 37.139 38.000 -0.016 0.000 1.009 291 I HN -0.267 nan 8.210 nan 0.000 0.444 292 G N 1.188 109.975 108.800 -0.021 0.000 2.441 292 G HA2 0.102 4.062 3.960 0.000 0.000 0.243 292 G HA3 0.102 4.062 3.960 0.000 0.000 0.243 292 G C 0.017 174.914 174.900 -0.005 0.000 1.281 292 G CA -0.199 44.900 45.100 -0.001 0.000 0.854 292 G HN 0.242 nan 8.290 nan 0.000 0.560 293 D N 1.364 121.786 120.400 0.036 0.000 2.388 293 D HA 0.023 4.664 4.640 0.000 0.000 0.208 293 D C 2.386 178.784 176.300 0.164 0.000 1.035 293 D CA 0.755 54.798 54.000 0.072 0.000 0.875 293 D CB 0.207 41.026 40.800 0.031 0.000 0.984 293 D HN 0.498 nan 8.370 nan 0.000 0.508 294 G N 2.432 111.386 108.800 0.256 0.000 2.453 294 G HA2 -0.194 3.766 3.960 0.000 0.000 0.215 294 G HA3 -0.194 3.766 3.960 0.000 0.000 0.215 294 G C -0.718 174.252 174.900 0.117 0.000 1.201 294 G CA 0.615 45.828 45.100 0.188 0.000 0.784 294 G HN 0.252 nan 8.290 nan 0.000 0.545 295 P HA -0.066 nan 4.420 nan 0.000 0.214 295 P C -1.289 176.032 177.300 0.035 0.000 1.163 295 P CA 2.013 65.172 63.100 0.099 0.000 0.889 295 P CB -0.859 30.791 31.700 -0.083 0.000 0.790 296 P HA -0.142 nan 4.420 nan 0.000 0.216 296 P C 1.445 178.717 177.300 -0.046 0.000 1.150 296 P CA 1.945 65.018 63.100 -0.044 0.000 0.837 296 P CB -0.656 31.000 31.700 -0.074 0.000 0.786 297 A N -0.224 122.578 122.820 -0.029 0.000 1.858 297 A HA -0.169 4.151 4.320 0.000 0.000 0.216 297 A C 2.198 179.761 177.584 -0.036 0.000 1.190 297 A CA 1.606 53.618 52.037 -0.042 0.000 0.617 297 A CB -1.668 17.320 19.000 -0.020 0.000 0.827 297 A HN 0.121 nan 8.150 nan 0.000 0.443 298 L N -0.866 120.355 121.223 -0.003 0.000 2.156 298 L HA -0.080 4.260 4.340 0.000 0.000 0.208 298 L C 2.382 179.265 176.870 0.022 0.000 1.095 298 L CA 0.818 55.659 54.840 0.002 0.000 0.770 298 L CB -0.535 41.544 42.059 0.033 0.000 0.914 298 L HN 0.343 nan 8.230 nan 0.000 0.439 299 I N 0.271 120.868 120.570 0.045 0.000 2.315 299 I HA -0.213 3.957 4.170 0.000 0.000 0.248 299 I C 2.803 178.933 176.117 0.022 0.000 1.117 299 I CA 1.047 62.383 61.300 0.060 0.000 1.404 299 I CB -0.367 37.687 38.000 0.091 0.000 1.071 299 I HN 0.164 nan 8.210 nan 0.000 0.419 300 A N 1.383 124.192 122.820 -0.017 0.000 1.930 300 A HA -0.189 4.131 4.320 0.000 0.000 0.217 300 A C 2.283 179.847 177.584 -0.033 0.000 1.175 300 A CA 1.778 53.788 52.037 -0.046 0.000 0.627 300 A CB -0.625 18.314 19.000 -0.100 0.000 0.815 300 A HN 0.589 nan 8.150 nan 0.000 0.443 301 M N -2.153 117.428 119.600 -0.031 0.000 2.561 301 M HA 0.433 4.913 4.480 0.000 0.000 0.238 301 M C 0.926 177.225 176.300 -0.002 0.000 1.131 301 M CA 0.737 56.023 55.300 -0.023 0.000 1.046 301 M CB -0.109 32.451 32.600 -0.066 0.000 1.532 301 M HN 0.669 nan 8.290 nan 0.000 0.497 302 G N 1.393 110.198 108.800 0.008 0.000 2.324 302 G HA2 -0.067 3.893 3.960 0.000 0.000 0.292 302 G HA3 -0.067 3.893 3.960 0.000 0.000 0.292 302 G C -0.099 174.816 174.900 0.025 0.000 1.079 302 G CA 0.104 45.218 45.100 0.023 0.000 1.026 302 G HN 1.026 nan 8.290 nan 0.000 0.506 303 A N -0.047 122.788 122.820 0.024 0.000 2.303 303 A HA 0.926 5.246 4.320 0.000 0.000 0.317 303 A C 0.706 178.308 177.584 0.030 0.000 1.149 303 A CA 0.521 52.572 52.037 0.023 0.000 0.822 303 A CB 1.069 20.076 19.000 0.012 0.000 1.131 303 A HN 2.011 nan 8.150 nan 0.000 0.493 304 S N 1.186 116.897 115.700 0.018 0.000 2.608 304 S HA 0.698 5.169 4.470 0.000 0.000 0.291 304 S C -0.538 174.049 174.600 -0.022 0.000 1.146 304 S CA -0.610 57.593 58.200 0.005 0.000 1.043 304 S CB 1.161 64.361 63.200 0.000 0.000 1.037 304 S HN 1.098 nan 8.310 nan 0.000 0.520 305 L N 1.542 122.733 121.223 -0.052 0.000 2.331 305 L HA 0.724 5.064 4.340 0.000 0.000 0.275 305 L C -0.625 176.170 176.870 -0.126 0.000 1.022 305 L CA 0.087 54.854 54.840 -0.122 0.000 0.812 305 L CB 2.100 44.021 42.059 -0.231 0.000 1.257 305 L HN 0.907 nan 8.230 nan 0.000 0.435 306 T N 5.330 119.796 114.554 -0.146 0.000 2.809 306 T HA 0.566 4.916 4.350 0.000 0.000 0.284 306 T C -0.426 174.157 174.700 -0.194 0.000 0.992 306 T CA -0.336 61.681 62.100 -0.137 0.000 0.957 306 T CB 0.749 69.558 68.868 -0.098 0.000 0.942 306 T HN 0.418 nan 8.240 nan 0.000 0.439 307 L N 2.842 123.945 121.223 -0.200 0.000 2.331 307 L HA 0.696 5.036 4.340 0.000 0.000 0.275 307 L C 0.349 177.038 176.870 -0.303 0.000 1.022 307 L CA -1.000 53.689 54.840 -0.251 0.000 0.812 307 L CB 1.678 43.636 42.059 -0.167 0.000 1.257 307 L HN 0.400 nan 8.230 nan 0.000 0.435 308 R N 2.119 122.292 120.500 -0.545 0.000 2.621 308 R HA 0.486 4.826 4.340 0.000 0.000 0.292 308 R C -0.977 175.033 176.300 -0.484 0.000 0.969 308 R CA -0.763 54.977 56.100 -0.601 0.000 0.887 308 R CB 1.610 31.401 30.300 -0.850 0.000 1.180 308 R HN 0.548 nan 8.270 nan 0.000 0.450 309 R N 3.354 123.757 120.500 -0.163 0.000 2.629 309 R HA 0.235 4.575 4.340 0.000 0.000 0.275 309 R C -0.067 176.269 176.300 0.061 0.000 1.719 309 R CA 0.694 56.798 56.100 0.006 0.000 1.472 309 R CB 0.930 31.225 30.300 -0.008 0.000 1.237 309 R HN 1.028 nan 8.270 nan 0.000 0.589 310 G N 2.619 111.517 108.800 0.164 0.000 2.687 310 G HA2 -0.404 3.556 3.960 0.000 0.000 0.303 310 G HA3 -0.404 3.556 3.960 0.000 0.000 0.303 310 G C 0.497 175.461 174.900 0.106 0.000 1.209 310 G CA 0.421 45.608 45.100 0.146 0.000 0.968 310 G HN 0.564 nan 8.290 nan 0.000 0.549 311 Q N 0.951 120.786 119.800 0.058 0.000 2.319 311 Q HA 0.195 4.536 4.340 0.000 0.000 0.209 311 Q C 0.133 176.140 176.000 0.011 0.000 0.884 311 Q CA -0.031 55.795 55.803 0.038 0.000 0.938 311 Q CB 0.465 29.222 28.738 0.032 0.000 1.098 311 Q HN 0.576 nan 8.270 nan 0.000 0.517 312 E N 1.379 121.578 120.200 -0.001 0.000 2.366 312 E HA 0.237 4.588 4.350 0.000 0.000 0.266 312 E C -0.478 176.090 176.600 -0.052 0.000 1.051 312 E CA 0.024 56.410 56.400 -0.022 0.000 0.884 312 E CB 1.097 30.784 29.700 -0.022 0.000 1.006 312 E HN 0.018 nan 8.360 nan 0.000 0.417 313 R N 2.147 122.615 120.500 -0.054 0.000 2.631 313 R HA 0.242 4.582 4.340 0.000 0.000 0.289 313 R C -0.711 175.551 176.300 -0.064 0.000 1.303 313 R CA -0.369 55.685 56.100 -0.076 0.000 0.989 313 R CB 0.891 31.154 30.300 -0.063 0.000 1.208 313 R HN 0.373 nan 8.270 nan 0.000 0.461 314 R N 2.133 122.588 120.500 -0.075 0.000 2.457 314 R HA 0.480 4.820 4.340 0.000 0.000 0.284 314 R C -0.368 175.894 176.300 -0.063 0.000 1.024 314 R CA -0.603 55.465 56.100 -0.054 0.000 1.025 314 R CB 1.663 31.938 30.300 -0.041 0.000 1.063 314 R HN 0.358 nan 8.270 nan 0.000 0.493 315 R N 2.744 123.219 120.500 -0.042 0.000 2.673 315 R HA 0.537 4.877 4.340 0.000 0.000 0.281 315 R C -1.271 175.016 176.300 -0.022 0.000 0.991 315 R CA -0.585 55.490 56.100 -0.042 0.000 0.896 315 R CB 1.750 32.029 30.300 -0.035 0.000 1.201 315 R HN 0.746 nan 8.270 nan 0.000 0.457 316 M N 1.172 120.760 119.600 -0.019 0.000 2.732 316 M HA 0.522 5.002 4.480 0.000 0.000 0.272 316 M C -2.950 173.359 176.300 0.014 0.000 1.203 316 M CA -2.104 53.200 55.300 0.006 0.000 0.841 316 M CB 2.509 35.124 32.600 0.024 0.000 1.685 316 M HN 0.228 nan 8.290 nan 0.000 0.492 317 P HA 0.113 nan 4.420 nan 0.000 0.268 317 P C 0.463 177.814 177.300 0.085 0.000 1.204 317 P CA -0.365 62.767 63.100 0.054 0.000 0.768 317 P CB 0.557 32.294 31.700 0.061 0.000 0.842 318 L N 4.430 125.713 121.223 0.099 0.000 2.079 318 L HA -0.218 4.122 4.340 0.000 0.000 0.210 318 L C 2.052 179.103 176.870 0.302 0.000 1.081 318 L CA 1.883 56.817 54.840 0.157 0.000 0.752 318 L CB -1.048 41.118 42.059 0.179 0.000 0.896 318 L HN 0.432 nan 8.230 nan 0.000 0.433 319 E N -1.283 119.088 120.200 0.285 0.000 2.204 319 E HA -0.249 4.101 4.350 0.000 0.000 0.195 319 E C 1.250 178.031 176.600 0.303 0.000 0.990 319 E CA 1.534 58.141 56.400 0.345 0.000 0.821 319 E CB -0.676 29.154 29.700 0.218 0.000 0.750 319 E HN 0.540 nan 8.360 nan 0.000 0.477 320 D N 0.364 120.882 120.400 0.197 0.000 2.277 320 D HA -0.066 4.574 4.640 0.000 0.000 0.208 320 D C 1.577 177.944 176.300 0.112 0.000 0.962 320 D CA 0.409 54.491 54.000 0.137 0.000 0.865 320 D CB -0.534 40.324 40.800 0.096 0.000 0.939 320 D HN 0.200 nan 8.370 nan 0.000 0.510 321 F N 1.047 120.938 119.950 -0.098 0.000 2.216 321 F HA -0.042 4.485 4.527 0.000 0.000 0.300 321 F C 0.325 175.927 175.800 -0.330 0.000 1.085 321 F CA 0.558 58.384 58.000 -0.290 0.000 1.326 321 F CB -0.272 38.420 39.000 -0.513 0.000 1.027 321 F HN -0.266 nan 8.300 nan 0.000 0.497 322 F N 1.472 121.402 119.950 -0.034 0.000 2.405 322 F HA 0.233 4.760 4.527 0.000 0.000 0.358 322 F C 0.880 176.646 175.800 -0.057 0.000 1.151 322 F CA -0.448 57.485 58.000 -0.111 0.000 1.161 322 F CB 0.357 39.379 39.000 0.036 0.000 1.245 322 F HN -0.137 nan 8.300 nan 0.000 0.545 323 L N 1.224 122.458 121.223 0.019 0.000 2.062 323 L HA 0.169 4.510 4.340 0.000 0.000 0.202 323 L C 0.758 177.673 176.870 0.074 0.000 1.079 323 L CA 1.010 55.868 54.840 0.030 0.000 0.755 323 L CB -0.038 42.004 42.059 -0.028 0.000 0.913 323 L HN 0.484 nan 8.230 nan 0.000 0.445 324 E N -2.175 118.067 120.200 0.071 0.000 2.445 324 E HA 0.198 4.548 4.350 0.000 0.000 0.273 324 E C -1.599 175.095 176.600 0.156 0.000 0.961 324 E CA -0.969 55.496 56.400 0.108 0.000 0.807 324 E CB 1.702 31.450 29.700 0.080 0.000 1.362 324 E HN -0.084 nan 8.360 nan 0.000 0.453 325 Y N 2.200 122.522 120.300 0.036 0.000 2.802 325 Y HA -0.107 4.443 4.550 0.000 0.000 0.333 325 Y C 0.360 176.277 175.900 0.028 0.000 1.244 325 Y CA 0.690 58.811 58.100 0.034 0.000 1.558 325 Y CB -0.204 38.271 38.460 0.025 0.000 1.233 325 Y HN 0.548 nan 8.280 nan 0.000 0.547 326 R N 1.765 122.125 120.500 -0.233 0.000 3.758 326 R HA -0.275 4.065 4.340 0.000 0.000 0.299 326 R C -0.650 175.577 176.300 -0.121 0.000 1.182 326 R CA 1.148 57.090 56.100 -0.262 0.000 0.809 326 R CB -1.493 28.513 30.300 -0.490 0.000 1.249 326 R HN 0.524 nan 8.270 nan 0.000 0.497 327 K N 1.011 121.379 120.400 -0.054 0.000 2.565 327 K HA 0.342 4.662 4.320 0.000 0.000 0.249 327 K C -1.051 175.479 176.600 -0.117 0.000 0.958 327 K CA -0.588 55.660 56.287 -0.064 0.000 0.806 327 K CB 1.627 34.106 32.500 -0.036 0.000 1.194 327 K HN 0.003 nan 8.250 nan 0.000 0.434 328 Q N 1.126 120.795 119.800 -0.218 0.000 2.445 328 Q HA 0.324 4.664 4.340 0.000 0.000 0.281 328 Q C -1.151 174.598 176.000 -0.419 0.000 1.101 328 Q CA -0.776 54.706 55.803 -0.536 0.000 0.833 328 Q CB 1.489 29.700 28.738 -0.877 0.000 1.416 328 Q HN 0.556 nan 8.270 nan 0.000 0.451 329 D N 0.966 121.025 120.400 -0.569 0.000 2.845 329 D HA 0.113 4.753 4.640 0.000 0.000 0.235 329 D C -0.919 175.419 176.300 0.063 0.000 1.158 329 D CA -0.042 53.869 54.000 -0.149 0.000 0.990 329 D CB -0.031 40.749 40.800 -0.032 0.000 1.094 329 D HN 0.244 nan 8.370 nan 0.000 0.486 330 R N 1.288 121.814 120.500 0.044 0.000 2.480 330 R HA 0.352 4.692 4.340 0.000 0.000 0.306 330 R C -0.049 176.299 176.300 0.081 0.000 0.958 330 R CA -0.777 55.413 56.100 0.148 0.000 0.861 330 R CB 1.044 31.467 30.300 0.206 0.000 1.171 330 R HN -0.021 nan 8.270 nan 0.000 0.445 331 R N 3.470 124.016 120.500 0.075 0.000 2.577 331 R HA 0.299 4.639 4.340 0.000 0.000 0.269 331 R C -2.275 174.039 176.300 0.024 0.000 1.084 331 R CA -2.105 54.015 56.100 0.032 0.000 1.163 331 R CB 0.089 30.397 30.300 0.015 0.000 1.100 331 R HN 0.500 nan 8.270 nan 0.000 0.547 332 P HA 0.072 nan 4.420 nan 0.000 0.266 332 P C 0.467 177.680 177.300 -0.146 0.000 1.215 332 P CA 0.721 63.773 63.100 -0.080 0.000 0.763 332 P CB 0.383 32.031 31.700 -0.086 0.000 0.806 333 G N 1.913 110.523 108.800 -0.316 0.000 2.159 333 G HA2 -0.260 3.700 3.960 0.000 0.000 0.256 333 G HA3 -0.260 3.700 3.960 0.000 0.000 0.256 333 G C 0.061 174.943 174.900 -0.030 0.000 0.977 333 G CA -0.207 44.597 45.100 -0.493 0.000 0.652 333 G HN 0.591 nan 8.290 nan 0.000 0.531 334 E N 0.027 120.326 120.200 0.164 0.000 2.175 334 E HA 0.645 4.995 4.350 0.000 0.000 0.278 334 E C 0.049 176.939 176.600 0.484 0.000 0.969 334 E CA -1.189 55.362 56.400 0.253 0.000 0.796 334 E CB 0.498 30.261 29.700 0.105 0.000 1.104 334 E HN 0.483 nan 8.360 nan 0.000 0.395 335 F N 1.445 121.555 119.950 0.267 0.000 2.561 335 F HA 0.559 5.087 4.527 0.001 0.000 0.321 335 F C -0.950 174.872 175.800 0.037 0.000 1.065 335 F CA -1.405 56.680 58.000 0.142 0.000 0.934 335 F CB 0.591 39.616 39.000 0.042 0.000 1.215 335 F HN 0.037 nan 8.300 nan 0.000 0.471 336 V N 2.559 122.545 119.914 0.119 0.000 2.485 336 V HA 0.021 4.141 4.120 0.000 0.000 0.287 336 V C 0.799 176.938 176.094 0.074 0.000 1.022 336 V CA 0.450 62.721 62.300 -0.049 0.000 1.067 336 V CB 0.662 32.434 31.823 -0.084 0.000 0.967 336 V HN 1.066 nan 8.190 nan 0.000 0.479 337 E N 3.230 123.379 120.200 -0.085 0.000 2.110 337 E HA 0.098 4.448 4.350 0.000 0.000 0.193 337 E C 0.729 177.334 176.600 0.009 0.000 0.950 337 E CA 0.849 57.259 56.400 0.016 0.000 0.840 337 E CB 0.699 30.330 29.700 -0.115 0.000 0.809 337 E HN 0.854 nan 8.360 nan 0.000 0.465 338 S N -0.891 114.777 115.700 -0.054 0.000 2.636 338 S HA 0.525 4.995 4.470 0.000 0.000 0.268 338 S C -0.866 173.694 174.600 -0.066 0.000 1.159 338 S CA -0.506 57.666 58.200 -0.045 0.000 0.815 338 S CB 1.642 64.824 63.200 -0.031 0.000 1.130 338 S HN 0.190 nan 8.310 nan 0.000 0.471 339 V N -1.723 118.165 119.914 -0.043 0.000 2.962 339 V HA 0.927 5.047 4.120 0.000 0.000 0.313 339 V C -0.822 175.270 176.094 -0.003 0.000 1.099 339 V CA -0.616 61.665 62.300 -0.032 0.000 0.971 339 V CB 1.450 33.259 31.823 -0.023 0.000 1.028 339 V HN 1.032 nan 8.190 nan 0.000 0.430 340 T N 5.024 119.582 114.554 0.007 0.000 2.809 340 T HA 0.709 5.059 4.350 0.000 0.000 0.284 340 T C -0.460 174.273 174.700 0.055 0.000 0.992 340 T CA -0.313 61.807 62.100 0.035 0.000 0.957 340 T CB 0.944 69.821 68.868 0.016 0.000 0.942 340 T HN 0.700 nan 8.240 nan 0.000 0.439 341 L N 4.651 125.940 121.223 0.112 0.000 2.329 341 L HA 0.565 4.905 4.340 0.000 0.000 0.279 341 L C -2.260 174.727 176.870 0.197 0.000 1.014 341 L CA -2.725 52.185 54.840 0.116 0.000 0.814 341 L CB 1.298 43.404 42.059 0.078 0.000 1.257 341 L HN 0.299 nan 8.230 nan 0.000 0.424 342 P HA 0.066 nan 4.420 nan 0.000 0.269 342 P C 0.043 177.515 177.300 0.287 0.000 1.215 342 P CA -0.410 62.782 63.100 0.153 0.000 0.780 342 P CB 0.951 32.715 31.700 0.108 0.000 0.898 343 K N 0.066 120.562 120.400 0.159 0.000 2.089 343 K HA -0.095 4.226 4.320 0.000 0.000 0.210 343 K C 1.183 177.886 176.600 0.171 0.000 1.048 343 K CA 1.571 57.967 56.287 0.183 0.000 0.926 343 K CB -0.402 32.105 32.500 0.013 0.000 0.714 343 K HN 0.449 nan 8.250 nan 0.000 0.448 344 S N -1.838 113.938 115.700 0.128 0.000 2.599 344 S HA 0.634 5.104 4.470 0.000 0.000 0.294 344 S C -1.672 173.025 174.600 0.162 0.000 1.094 344 S CA -0.418 57.812 58.200 0.050 0.000 0.931 344 S CB 2.041 65.246 63.200 0.007 0.000 1.093 344 S HN 0.207 nan 8.310 nan 0.000 0.488 345 A N 4.148 127.053 122.820 0.141 0.000 3.330 345 A HA 0.522 4.842 4.320 0.000 0.000 0.256 345 A C -2.576 175.063 177.584 0.092 0.000 1.185 345 A CA -0.744 51.383 52.037 0.150 0.000 0.940 345 A CB 0.294 19.426 19.000 0.220 0.000 1.397 345 A HN 0.584 nan 8.150 nan 0.000 0.678 346 P HA 0.014 nan 4.420 nan 0.000 0.221 346 P C 1.508 178.828 177.300 0.034 0.000 1.150 346 P CA 1.716 64.828 63.100 0.021 0.000 0.800 346 P CB 0.300 32.000 31.700 0.001 0.000 0.787 347 G N -0.735 108.094 108.800 0.049 0.000 2.985 347 G HA2 0.052 4.012 3.960 0.000 0.000 0.209 347 G HA3 0.052 4.012 3.960 0.000 0.000 0.209 347 G C 0.309 175.309 174.900 0.166 0.000 1.165 347 G CA -0.138 45.020 45.100 0.097 0.000 0.776 347 G HN 0.204 nan 8.290 nan 0.000 0.541 348 L N 0.608 121.886 121.223 0.092 0.000 2.416 348 L HA 0.654 4.995 4.340 0.000 0.000 0.272 348 L C 0.137 177.040 176.870 0.055 0.000 1.161 348 L CA -0.202 54.669 54.840 0.052 0.000 0.845 348 L CB 0.782 42.857 42.059 0.026 0.000 1.119 348 L HN 0.056 nan 8.230 nan 0.000 0.464 349 R N 2.537 123.027 120.500 -0.017 0.000 2.740 349 R HA 0.660 5.000 4.340 0.000 0.000 0.273 349 R C -1.770 174.295 176.300 -0.393 0.000 0.998 349 R CA -0.369 55.628 56.100 -0.171 0.000 0.900 349 R CB 1.747 32.007 30.300 -0.067 0.000 1.223 349 R HN 0.721 nan 8.270 nan 0.000 0.466 350 C N 2.982 121.973 119.300 -0.514 0.000 2.383 350 C HA 0.472 4.932 4.460 0.000 0.000 0.330 350 C C -1.360 173.394 174.990 -0.393 0.000 1.168 350 C CA -0.827 57.957 59.018 -0.390 0.000 1.374 350 C CB 0.129 27.771 27.740 -0.164 0.000 2.014 350 C HN 0.743 nan 8.230 nan 0.000 0.439 351 Y N 2.154 122.454 120.300 -0.000 0.000 2.402 351 Y HA 0.420 4.970 4.550 0.000 0.000 0.332 351 Y C 0.360 176.271 175.900 0.019 0.000 0.960 351 Y CA -0.529 57.585 58.100 0.022 0.000 1.228 351 Y CB 0.888 39.367 38.460 0.032 0.000 1.120 351 Y HN 0.529 nan 8.280 nan 0.000 0.491 352 K N 4.272 124.784 120.400 0.187 0.000 2.240 352 K HA 0.521 4.841 4.320 0.000 0.000 0.271 352 K C -1.710 174.982 176.600 0.153 0.000 1.018 352 K CA -0.788 55.576 56.287 0.129 0.000 0.874 352 K CB 0.902 33.461 32.500 0.098 0.000 1.098 352 K HN 0.612 nan 8.250 nan 0.000 0.458 353 L N 3.689 124.980 121.223 0.112 0.000 2.322 353 L HA 0.570 4.911 4.340 0.000 0.000 0.281 353 L C -1.373 175.546 176.870 0.081 0.000 1.014 353 L CA 0.274 55.178 54.840 0.107 0.000 0.815 353 L CB 1.766 43.866 42.059 0.068 0.000 1.247 353 L HN 0.862 nan 8.230 nan 0.000 0.421 354 S N 2.346 118.086 115.700 0.067 0.000 2.595 354 S HA 0.410 4.880 4.470 0.000 0.000 0.270 354 S C 0.304 174.876 174.600 -0.047 0.000 1.145 354 S CA -0.989 57.225 58.200 0.023 0.000 0.825 354 S CB 1.260 64.468 63.200 0.013 0.000 1.107 354 S HN 0.595 nan 8.310 nan 0.000 0.461 355 K N 0.156 120.522 120.400 -0.058 0.000 2.074 355 K HA -0.077 4.243 4.320 0.000 0.000 0.209 355 K C 0.989 177.475 176.600 -0.191 0.000 1.048 355 K CA 1.324 57.545 56.287 -0.109 0.000 0.926 355 K CB -0.059 32.394 32.500 -0.079 0.000 0.713 355 K HN 0.510 nan 8.250 nan 0.000 0.444 356 R N -0.757 119.644 120.500 -0.166 0.000 2.832 356 R HA 0.208 4.548 4.340 0.000 0.000 0.271 356 R C 0.515 176.714 176.300 -0.168 0.000 0.996 356 R CA -0.452 55.526 56.100 -0.204 0.000 0.977 356 R CB 0.875 31.129 30.300 -0.076 0.000 1.168 356 R HN -0.120 nan 8.270 nan 0.000 0.482 357 F N 0.173 120.132 119.950 0.015 0.000 2.053 357 F HA -0.033 4.494 4.527 0.000 0.000 0.292 357 F C 0.663 176.469 175.800 0.010 0.000 1.125 357 F CA 0.550 58.560 58.000 0.017 0.000 1.193 357 F CB 0.120 39.130 39.000 0.017 0.000 0.996 357 F HN 0.410 nan 8.300 nan 0.000 0.470 358 D N 0.617 121.141 120.400 0.206 0.000 2.302 358 D HA 0.172 4.812 4.640 0.000 0.000 0.248 358 D C -0.130 176.206 176.300 0.060 0.000 1.094 358 D CA -0.029 54.035 54.000 0.108 0.000 0.897 358 D CB 0.909 41.752 40.800 0.073 0.000 1.200 358 D HN 0.030 nan 8.370 nan 0.000 0.429 359 Q N 1.216 121.042 119.800 0.043 0.000 2.453 359 Q HA -0.212 4.128 4.340 0.000 0.000 0.350 359 Q C -1.699 174.304 176.000 0.005 0.000 1.447 359 Q CA 0.734 56.549 55.803 0.020 0.000 0.968 359 Q CB -0.868 27.883 28.738 0.020 0.000 1.175 359 Q HN 0.446 nan 8.270 nan 0.000 0.354 360 D N 0.483 120.877 120.400 -0.010 0.000 2.583 360 D HA 0.548 5.188 4.640 0.000 0.000 0.248 360 D C -0.681 175.588 176.300 -0.052 0.000 1.209 360 D CA -0.570 53.418 54.000 -0.020 0.000 0.848 360 D CB 1.135 41.931 40.800 -0.005 0.000 1.431 360 D HN 0.319 nan 8.370 nan 0.000 0.436 361 I N 1.456 121.998 120.570 -0.046 0.000 2.359 361 I HA 0.190 4.360 4.170 0.000 0.000 0.294 361 I C 0.455 176.551 176.117 -0.034 0.000 0.987 361 I CA -0.470 60.794 61.300 -0.060 0.000 1.225 361 I CB 1.573 39.545 38.000 -0.046 0.000 1.366 361 I HN 0.132 nan 8.210 nan 0.000 0.466 362 S N 4.572 120.248 115.700 -0.040 0.000 2.552 362 S HA 0.106 4.576 4.470 0.000 0.000 0.289 362 S C 1.006 175.603 174.600 -0.005 0.000 1.304 362 S CA -0.145 58.048 58.200 -0.012 0.000 1.063 362 S CB 1.408 64.598 63.200 -0.016 0.000 0.848 362 S HN 0.787 nan 8.310 nan 0.000 0.499 363 A N 4.090 126.919 122.820 0.016 0.000 1.843 363 A HA 0.285 4.606 4.320 0.000 0.000 0.213 363 A C 0.643 178.215 177.584 -0.019 0.000 1.239 363 A CA 0.652 52.699 52.037 0.017 0.000 0.606 363 A CB -0.192 18.855 19.000 0.078 0.000 0.903 363 A HN 0.609 nan 8.150 nan 0.000 0.455 364 V N -1.423 118.480 119.914 -0.018 0.000 2.628 364 V HA 0.460 4.580 4.120 0.000 0.000 0.306 364 V C -0.732 175.391 176.094 0.047 0.000 1.045 364 V CA -0.746 61.545 62.300 -0.014 0.000 0.905 364 V CB 1.256 33.045 31.823 -0.056 0.000 0.997 364 V HN 0.432 nan 8.190 nan 0.000 0.436 365 C N 3.965 123.313 119.300 0.080 0.000 2.653 365 C HA 0.728 5.189 4.460 0.000 0.000 0.291 365 C C 0.751 175.728 174.990 -0.021 0.000 1.064 365 C CA -0.539 58.506 59.018 0.045 0.000 1.469 365 C CB -0.734 27.004 27.740 -0.002 0.000 1.861 365 C HN 1.109 nan 8.230 nan 0.000 0.434 366 G N 3.496 112.284 108.800 -0.020 0.000 2.339 366 G HA2 0.501 4.462 3.960 0.000 0.000 0.287 366 G HA3 0.501 4.462 3.960 0.000 0.000 0.287 366 G C -0.476 174.229 174.900 -0.326 0.000 1.163 366 G CA -0.011 44.869 45.100 -0.367 0.000 0.872 366 G HN 0.826 nan 8.290 nan 0.000 0.464 367 C N 3.660 122.645 119.300 -0.526 0.000 2.356 367 C HA 0.490 4.950 4.460 0.000 0.000 0.324 367 C C -0.216 174.565 174.990 -0.349 0.000 1.167 367 C CA -0.708 58.099 59.018 -0.352 0.000 1.420 367 C CB -0.488 27.100 27.740 -0.252 0.000 2.036 367 C HN 0.615 nan 8.230 nan 0.000 0.435 368 L N 3.835 124.852 121.223 -0.343 0.000 2.317 368 L HA 0.627 4.967 4.340 0.000 0.000 0.281 368 L C -0.010 176.602 176.870 -0.430 0.000 1.024 368 L CA 0.105 54.666 54.840 -0.466 0.000 0.810 368 L CB 0.980 42.569 42.059 -0.783 0.000 1.240 368 L HN 0.542 nan 8.230 nan 0.000 0.427 369 N N 3.067 121.573 118.700 -0.322 0.000 2.701 369 N HA 0.414 5.154 4.740 0.000 0.000 0.258 369 N C -1.793 173.667 175.510 -0.084 0.000 1.262 369 N CA -0.230 52.744 53.050 -0.127 0.000 0.780 369 N CB 0.628 39.077 38.487 -0.064 0.000 1.380 369 N HN 0.463 nan 8.380 nan 0.000 0.548 370 L N 1.420 122.625 121.223 -0.029 0.000 2.331 370 L HA 0.654 4.994 4.340 0.000 0.000 0.275 370 L C 0.408 177.244 176.870 -0.055 0.000 1.022 370 L CA -0.821 53.993 54.840 -0.044 0.000 0.812 370 L CB 1.863 43.883 42.059 -0.066 0.000 1.257 370 L HN 0.439 nan 8.230 nan 0.000 0.435 371 T N 0.431 114.944 114.554 -0.068 0.000 2.888 371 T HA 0.752 5.102 4.350 0.000 0.000 0.284 371 T C -0.494 174.152 174.700 -0.092 0.000 1.017 371 T CA -0.793 61.266 62.100 -0.069 0.000 1.022 371 T CB 1.923 70.770 68.868 -0.034 0.000 1.013 371 T HN 0.316 nan 8.240 nan 0.000 0.465 372 L N 1.666 122.834 121.223 -0.091 0.000 2.365 372 L HA 0.576 4.916 4.340 0.000 0.000 0.273 372 L C 0.205 177.054 176.870 -0.036 0.000 1.000 372 L CA -1.171 53.622 54.840 -0.079 0.000 0.819 372 L CB 2.181 44.172 42.059 -0.113 0.000 1.284 372 L HN 0.591 nan 8.230 nan 0.000 0.418 373 K N 2.197 122.586 120.400 -0.018 0.000 3.141 373 K HA 0.347 4.668 4.320 0.000 0.000 0.248 373 K C 0.324 176.926 176.600 0.004 0.000 1.282 373 K CA 0.003 56.286 56.287 -0.005 0.000 1.251 373 K CB -0.253 32.246 32.500 -0.001 0.000 1.533 373 K HN 0.741 nan 8.250 nan 0.000 0.409 374 G N 1.262 110.064 108.800 0.004 0.000 2.402 374 G HA2 -0.243 3.717 3.960 0.000 0.000 0.241 374 G HA3 -0.243 3.717 3.960 0.000 0.000 0.241 374 G C 0.311 175.231 174.900 0.033 0.000 0.871 374 G CA 0.539 45.649 45.100 0.017 0.000 1.232 374 G HN 0.785 nan 8.290 nan 0.000 0.369 375 S N -0.406 115.327 115.700 0.056 0.000 1.736 375 S HA -0.205 4.265 4.470 0.000 0.000 0.241 375 S C 1.019 175.681 174.600 0.103 0.000 0.922 375 S CA 2.334 60.588 58.200 0.090 0.000 1.380 375 S CB -1.299 61.940 63.200 0.064 0.000 1.705 375 S HN 1.205 nan 8.310 nan 0.000 0.532 376 K N 0.868 121.305 120.400 0.062 0.000 2.156 376 K HA 0.632 4.952 4.320 0.000 0.000 0.250 376 K C -0.379 176.241 176.600 0.033 0.000 0.955 376 K CA -0.554 55.766 56.287 0.055 0.000 0.855 376 K CB 1.218 33.738 32.500 0.034 0.000 1.101 376 K HN 0.359 nan 8.250 nan 0.000 0.434 377 I N 3.174 123.766 120.570 0.038 0.000 2.322 377 I HA -0.004 4.166 4.170 0.000 0.000 0.292 377 I C 1.431 177.544 176.117 -0.008 0.000 1.060 377 I CA -0.079 61.225 61.300 0.007 0.000 1.309 377 I CB 0.728 38.749 38.000 0.036 0.000 1.415 377 I HN 0.604 nan 8.210 nan 0.000 0.492 378 E N 3.783 123.970 120.200 -0.022 0.000 2.011 378 E HA 0.016 4.366 4.350 0.000 0.000 0.191 378 E C 0.224 176.815 176.600 -0.016 0.000 0.980 378 E CA 1.191 57.581 56.400 -0.016 0.000 0.814 378 E CB 0.215 29.904 29.700 -0.019 0.000 0.775 378 E HN 0.540 nan 8.360 nan 0.000 0.454 379 T N 0.457 114.999 114.554 -0.021 0.000 2.841 379 T HA 0.594 4.944 4.350 0.000 0.000 0.283 379 T C -0.765 173.923 174.700 -0.021 0.000 1.000 379 T CA -0.622 61.468 62.100 -0.015 0.000 0.977 379 T CB 1.918 70.780 68.868 -0.010 0.000 0.979 379 T HN 0.149 nan 8.240 nan 0.000 0.446 380 A N 3.306 126.117 122.820 -0.014 0.000 2.267 380 A HA 0.641 4.961 4.320 0.000 0.000 0.315 380 A C 0.055 177.642 177.584 0.004 0.000 1.297 380 A CA -0.756 51.274 52.037 -0.013 0.000 0.865 380 A CB 0.453 19.442 19.000 -0.017 0.000 1.165 380 A HN 0.686 nan 8.150 nan 0.000 0.513 381 R N 3.022 123.514 120.500 -0.013 0.000 2.335 381 R HA 0.439 4.779 4.340 0.000 0.000 0.302 381 R C -1.488 174.792 176.300 -0.033 0.000 1.147 381 R CA -0.122 55.974 56.100 -0.006 0.000 1.111 381 R CB 0.815 31.108 30.300 -0.012 0.000 1.122 381 R HN 0.706 nan 8.270 nan 0.000 0.557 382 I N 2.200 122.783 120.570 0.021 0.000 2.420 382 I HA 0.388 4.558 4.170 0.000 0.000 0.282 382 I C -0.184 175.947 176.117 0.023 0.000 1.019 382 I CA -0.493 60.805 61.300 -0.004 0.000 1.130 382 I CB 1.934 40.037 38.000 0.170 0.000 1.262 382 I HN 0.414 nan 8.210 nan 0.000 0.454 383 A N 6.162 128.893 122.820 -0.148 0.000 2.355 383 A HA 0.911 5.232 4.320 0.000 0.000 0.324 383 A C -1.270 176.116 177.584 -0.331 0.000 1.117 383 A CA -0.354 51.642 52.037 -0.068 0.000 0.785 383 A CB 0.964 19.949 19.000 -0.024 0.000 1.254 383 A HN 0.509 nan 8.150 nan 0.000 0.453 384 F N 0.257 120.195 119.950 -0.021 0.000 2.551 384 F HA 0.633 5.160 4.527 0.000 0.000 0.316 384 F C 0.797 176.478 175.800 -0.199 0.000 1.089 384 F CA -0.241 57.653 58.000 -0.177 0.000 0.915 384 F CB 2.800 41.527 39.000 -0.456 0.000 1.186 384 F HN 0.751 nan 8.300 nan 0.000 0.456 385 G N -0.038 108.769 108.800 0.012 0.000 2.420 385 G HA2 0.474 4.434 3.960 0.000 0.000 0.331 385 G HA3 0.474 4.434 3.960 0.000 0.000 0.331 385 G C 0.498 175.357 174.900 -0.069 0.000 1.168 385 G CA -0.341 44.729 45.100 -0.049 0.000 0.936 385 G HN 1.256 nan 8.290 nan 0.000 0.479 386 G N 0.874 109.617 108.800 -0.094 0.000 2.168 386 G HA2 -0.281 3.679 3.960 0.000 0.000 0.263 386 G HA3 -0.281 3.679 3.960 0.000 0.000 0.263 386 G C 1.129 175.927 174.900 -0.170 0.000 0.977 386 G CA 0.932 45.970 45.100 -0.103 0.000 0.659 386 G HN 0.490 nan 8.290 nan 0.000 0.533 387 M N -0.511 118.919 119.600 -0.282 0.000 2.534 387 M HA 0.516 4.996 4.480 0.000 0.000 0.263 387 M C 1.445 177.583 176.300 -0.271 0.000 1.152 387 M CA 1.398 56.416 55.300 -0.470 0.000 1.145 387 M CB -0.166 31.737 32.600 -1.163 0.000 1.333 387 M HN 0.731 nan 8.290 nan 0.000 0.477 388 A N -1.190 121.543 122.820 -0.145 0.000 2.539 388 A HA 0.734 5.054 4.320 0.000 0.000 0.272 388 A C 0.991 178.540 177.584 -0.059 0.000 1.286 388 A CA 0.015 52.059 52.037 0.012 0.000 0.792 388 A CB -0.255 18.869 19.000 0.206 0.000 1.355 388 A HN 0.271 nan 8.150 nan 0.000 0.472 389 G N -1.374 107.400 108.800 -0.044 0.000 2.920 389 G HA2 0.408 4.368 3.960 0.000 0.000 0.208 389 G HA3 0.408 4.368 3.960 0.000 0.000 0.208 389 G C -0.043 174.921 174.900 0.106 0.000 1.159 389 G CA 1.087 46.136 45.100 -0.085 0.000 0.784 389 G HN 1.089 nan 8.290 nan 0.000 0.535 390 V N 0.794 120.752 119.914 0.074 0.000 2.932 390 V HA 0.488 4.609 4.120 0.000 0.000 0.307 390 V C -2.440 173.650 176.094 -0.006 0.000 1.147 390 V CA -2.059 60.277 62.300 0.061 0.000 0.951 390 V CB 3.183 35.086 31.823 0.133 0.000 1.031 390 V HN -0.029 nan 8.190 nan 0.000 0.426 391 P HA 0.278 nan 4.420 nan 0.000 0.269 391 P C -1.381 175.921 177.300 0.003 0.000 1.252 391 P CA 0.063 63.071 63.100 -0.152 0.000 0.780 391 P CB 0.184 31.646 31.700 -0.397 0.000 0.829 392 K N 2.719 123.213 120.400 0.156 0.000 2.466 392 K HA 0.582 4.902 4.320 0.000 0.000 0.260 392 K C -0.424 176.375 176.600 0.332 0.000 1.011 392 K CA -1.248 55.183 56.287 0.239 0.000 0.871 392 K CB 1.926 34.577 32.500 0.253 0.000 1.404 392 K HN 0.089 nan 8.250 nan 0.000 0.450 393 R N -0.006 120.649 120.500 0.257 0.000 2.560 393 R HA 0.344 4.684 4.340 0.000 0.000 0.270 393 R C -0.262 176.208 176.300 0.283 0.000 1.074 393 R CA -0.421 55.836 56.100 0.260 0.000 1.140 393 R CB 1.178 31.571 30.300 0.155 0.000 1.073 393 R HN 0.750 nan 8.270 nan 0.000 0.527 394 A N 1.815 124.837 122.820 0.338 0.000 3.004 394 A HA 0.324 4.644 4.320 0.000 0.000 0.286 394 A C 1.250 178.920 177.584 0.144 0.000 1.632 394 A CA 0.081 52.259 52.037 0.235 0.000 1.339 394 A CB -0.255 19.035 19.000 0.484 0.000 1.136 394 A HN 0.906 nan 8.150 nan 0.000 0.577 395 A N 2.024 124.860 122.820 0.028 0.000 1.859 395 A HA -0.053 4.267 4.320 0.000 0.000 0.218 395 A C 2.456 180.064 177.584 0.039 0.000 1.209 395 A CA 2.464 54.517 52.037 0.027 0.000 0.639 395 A CB -0.982 18.010 19.000 -0.013 0.000 0.835 395 A HN 1.475 nan 8.150 nan 0.000 0.450 396 A N -2.073 120.760 122.820 0.023 0.000 1.930 396 A HA 0.013 4.333 4.320 0.000 0.000 0.217 396 A C 2.075 179.718 177.584 0.098 0.000 1.175 396 A CA 1.645 53.705 52.037 0.039 0.000 0.627 396 A CB -0.651 18.358 19.000 0.016 0.000 0.815 396 A HN 0.687 nan 8.150 nan 0.000 0.443 397 F N 0.810 120.760 119.950 0.000 0.000 2.146 397 F HA -0.088 4.439 4.527 0.001 0.000 0.298 397 F C 2.173 178.006 175.800 0.054 0.000 1.096 397 F CA 1.951 59.976 58.000 0.041 0.000 1.275 397 F CB -0.204 38.845 39.000 0.081 0.000 1.008 397 F HN 0.352 nan 8.300 nan 0.000 0.480 398 E N 0.036 120.288 120.200 0.086 0.000 2.051 398 E HA -0.199 4.152 4.350 0.000 0.000 0.192 398 E C 2.391 178.956 176.600 -0.058 0.000 0.991 398 E CA 1.087 57.486 56.400 -0.002 0.000 0.799 398 E CB -0.455 29.287 29.700 0.069 0.000 0.748 398 E HN 0.452 nan 8.360 nan 0.000 0.449 399 A N 1.366 124.172 122.820 -0.024 0.000 1.908 399 A HA -0.139 4.181 4.320 0.000 0.000 0.218 399 A C 2.346 179.899 177.584 -0.052 0.000 1.181 399 A CA 1.772 53.793 52.037 -0.027 0.000 0.627 399 A CB -0.614 18.381 19.000 -0.008 0.000 0.818 399 A HN 0.300 nan 8.150 nan 0.000 0.445 400 A N -1.437 121.336 122.820 -0.077 0.000 2.066 400 A HA 0.152 4.472 4.320 0.000 0.000 0.218 400 A C 1.968 179.474 177.584 -0.131 0.000 1.157 400 A CA 1.353 53.337 52.037 -0.089 0.000 0.670 400 A CB -0.345 18.608 19.000 -0.079 0.000 0.804 400 A HN 0.419 nan 8.150 nan 0.000 0.453 401 L N -0.377 120.729 121.223 -0.196 0.000 2.270 401 L HA 0.241 4.582 4.340 0.000 0.000 0.210 401 L C 0.589 177.414 176.870 -0.075 0.000 1.104 401 L CA 0.558 55.286 54.840 -0.187 0.000 0.804 401 L CB -0.189 41.691 42.059 -0.298 0.000 0.937 401 L HN 0.298 nan 8.230 nan 0.000 0.450 402 I N -0.133 120.402 120.570 -0.059 0.000 2.598 402 I HA 0.222 4.392 4.170 0.000 0.000 0.284 402 I C 1.476 177.584 176.117 -0.016 0.000 1.140 402 I CA 0.849 62.132 61.300 -0.027 0.000 1.420 402 I CB 0.121 38.108 38.000 -0.022 0.000 1.387 402 I HN 0.361 nan 8.210 nan 0.000 0.553 403 G N 3.650 112.448 108.800 -0.002 0.000 2.258 403 G HA2 -0.191 3.769 3.960 0.000 0.000 0.233 403 G HA3 -0.191 3.769 3.960 0.000 0.000 0.233 403 G C 0.402 175.310 174.900 0.013 0.000 1.006 403 G CA -0.515 44.587 45.100 0.004 0.000 0.620 403 G HN 0.516 nan 8.290 nan 0.000 0.511 404 Q N 1.076 120.885 119.800 0.015 0.000 2.396 404 Q HA 0.369 4.709 4.340 0.000 0.000 0.221 404 Q C -0.209 175.828 176.000 0.061 0.000 1.025 404 Q CA -0.160 55.660 55.803 0.028 0.000 0.946 404 Q CB 0.433 29.181 28.738 0.017 0.000 1.224 404 Q HN 0.400 nan 8.270 nan 0.000 0.539 405 D N 0.607 121.046 120.400 0.065 0.000 2.341 405 D HA 0.078 4.718 4.640 0.000 0.000 0.245 405 D C -0.580 175.817 176.300 0.162 0.000 1.106 405 D CA -0.090 53.968 54.000 0.097 0.000 0.905 405 D CB 0.354 41.190 40.800 0.060 0.000 1.202 405 D HN 0.266 nan 8.370 nan 0.000 0.426 406 F N 3.271 123.236 119.950 0.025 0.000 2.567 406 F HA 0.233 4.760 4.527 0.000 0.000 0.352 406 F C 0.308 176.130 175.800 0.037 0.000 1.229 406 F CA -0.150 57.875 58.000 0.042 0.000 1.228 406 F CB -0.318 38.712 39.000 0.050 0.000 1.568 406 F HN 0.072 nan 8.300 nan 0.000 0.634 407 R N 2.825 123.197 120.500 -0.213 0.000 2.739 407 R HA 0.158 4.498 4.340 0.000 0.000 0.271 407 R C 0.980 177.164 176.300 -0.193 0.000 1.010 407 R CA -0.571 55.396 56.100 -0.222 0.000 0.897 407 R CB 1.649 31.899 30.300 -0.083 0.000 1.236 407 R HN 0.525 nan 8.270 nan 0.000 0.466 408 E N 0.957 121.062 120.200 -0.158 0.000 2.058 408 E HA -0.264 4.086 4.350 0.000 0.000 0.194 408 E C 0.709 177.288 176.600 -0.035 0.000 0.997 408 E CA 2.671 59.015 56.400 -0.093 0.000 0.801 408 E CB 0.039 29.697 29.700 -0.070 0.000 0.746 408 E HN 0.697 nan 8.360 nan 0.000 0.450 409 D N -0.586 119.797 120.400 -0.028 0.000 2.144 409 D HA -0.220 4.421 4.640 0.000 0.000 0.199 409 D C 2.008 178.313 176.300 0.009 0.000 0.984 409 D CA 2.157 56.154 54.000 -0.005 0.000 0.834 409 D CB -0.808 39.989 40.800 -0.006 0.000 0.955 409 D HN 0.351 nan 8.370 nan 0.000 0.465 410 T N -0.582 113.973 114.554 0.002 0.000 2.737 410 T HA -0.113 4.237 4.350 0.000 0.000 0.265 410 T C 2.063 176.780 174.700 0.028 0.000 1.038 410 T CA 0.872 62.979 62.100 0.012 0.000 1.144 410 T CB -0.494 68.381 68.868 0.012 0.000 0.866 410 T HN 0.097 nan 8.240 nan 0.000 0.434 411 I N 2.675 123.270 120.570 0.041 0.000 2.226 411 I HA -0.061 4.110 4.170 0.000 0.000 0.245 411 I C 3.179 179.399 176.117 0.171 0.000 1.100 411 I CA 1.325 62.693 61.300 0.114 0.000 1.374 411 I CB -1.823 36.265 38.000 0.147 0.000 1.057 411 I HN 0.376 nan 8.210 nan 0.000 0.413 412 A N 1.052 123.933 122.820 0.103 0.000 1.933 412 A HA -0.100 4.220 4.320 0.000 0.000 0.218 412 A C 2.538 180.179 177.584 0.095 0.000 1.175 412 A CA 1.916 54.008 52.037 0.092 0.000 0.628 412 A CB -0.646 18.382 19.000 0.048 0.000 0.814 412 A HN 0.431 nan 8.150 nan 0.000 0.444 413 A N -0.683 122.183 122.820 0.076 0.000 2.014 413 A HA 0.327 4.647 4.320 0.000 0.000 0.218 413 A C 2.223 179.861 177.584 0.090 0.000 1.163 413 A CA 1.570 53.646 52.037 0.064 0.000 0.652 413 A CB -0.557 18.465 19.000 0.037 0.000 0.808 413 A HN 1.011 nan 8.150 nan 0.000 0.449 414 A N -0.675 122.223 122.820 0.131 0.000 2.218 414 A HA 0.342 4.663 4.320 0.000 0.000 0.209 414 A C 1.843 179.683 177.584 0.426 0.000 1.168 414 A CA 0.249 52.392 52.037 0.176 0.000 0.804 414 A CB -0.411 18.564 19.000 -0.042 0.000 0.834 414 A HN 0.424 nan 8.150 nan 0.000 0.482 415 L N -0.210 121.234 121.223 0.367 0.000 2.081 415 L HA -0.143 4.197 4.340 0.000 0.000 0.212 415 L C -0.581 176.351 176.870 0.103 0.000 1.080 415 L CA 1.408 56.384 54.840 0.227 0.000 0.754 415 L CB -1.437 40.687 42.059 0.109 0.000 0.893 415 L HN 0.221 nan 8.230 nan 0.000 0.433 416 P HA -0.178 nan 4.420 nan 0.000 0.219 416 P C 1.772 179.107 177.300 0.058 0.000 1.146 416 P CA 1.289 64.422 63.100 0.054 0.000 0.808 416 P CB 0.052 31.782 31.700 0.050 0.000 0.779 417 L N -1.896 119.404 121.223 0.128 0.000 2.275 417 L HA -0.102 4.238 4.340 0.000 0.000 0.215 417 L C 2.258 179.171 176.870 0.072 0.000 1.119 417 L CA 0.865 55.779 54.840 0.123 0.000 0.790 417 L CB -0.757 41.417 42.059 0.192 0.000 0.919 417 L HN -0.046 nan 8.230 nan 0.000 0.443 418 L N -0.587 120.647 121.223 0.019 0.000 2.201 418 L HA -0.161 4.179 4.340 0.000 0.000 0.212 418 L C 2.602 179.429 176.870 -0.071 0.000 1.105 418 L CA 0.930 55.708 54.840 -0.104 0.000 0.775 418 L CB -0.517 41.366 42.059 -0.294 0.000 0.913 418 L HN 0.256 nan 8.230 nan 0.000 0.440 419 A N -1.113 121.677 122.820 -0.050 0.000 2.209 419 A HA -0.138 4.183 4.320 0.000 0.000 0.212 419 A C 2.109 179.667 177.584 -0.044 0.000 1.158 419 A CA 0.933 52.947 52.037 -0.037 0.000 0.742 419 A CB -0.174 18.809 19.000 -0.028 0.000 0.790 419 A HN 0.493 nan 8.150 nan 0.000 0.472 420 Q N -0.964 118.799 119.800 -0.061 0.000 2.373 420 Q HA -0.038 4.302 4.340 0.000 0.000 0.210 420 Q C 0.793 176.695 176.000 -0.162 0.000 0.913 420 Q CA 0.584 56.341 55.803 -0.077 0.000 0.911 420 Q CB 0.166 28.875 28.738 -0.047 0.000 1.040 420 Q HN 0.520 nan 8.270 nan 0.000 0.521 421 D N -0.151 120.084 120.400 -0.275 0.000 2.149 421 D HA -0.011 4.629 4.640 0.000 0.000 0.201 421 D C -0.075 175.669 176.300 -0.926 0.000 0.972 421 D CA 1.108 54.721 54.000 -0.645 0.000 0.835 421 D CB 0.326 40.615 40.800 -0.851 0.000 0.966 421 D HN 0.031 nan 8.370 nan 0.000 0.476 422 F N -1.134 118.759 119.950 -0.095 0.000 2.613 422 F HA 0.374 4.901 4.527 0.001 0.000 0.314 422 F C -0.078 175.661 175.800 -0.100 0.000 1.075 422 F CA -0.952 56.983 58.000 -0.109 0.000 0.945 422 F CB 2.129 41.025 39.000 -0.173 0.000 1.310 422 F HN -0.529 nan 8.300 nan 0.000 0.467 423 T N 2.067 116.689 114.554 0.114 0.000 3.226 423 T HA 0.364 4.715 4.350 0.000 0.000 0.378 423 T C -2.597 172.108 174.700 0.009 0.000 1.380 423 T CA -1.131 60.989 62.100 0.033 0.000 1.396 423 T CB 0.508 69.381 68.868 0.008 0.000 1.044 423 T HN 0.132 nan 8.240 nan 0.000 0.586 424 P HA 0.419 nan 4.420 nan 0.000 0.273 424 P C -0.414 176.854 177.300 -0.053 0.000 1.250 424 P CA -0.752 62.312 63.100 -0.060 0.000 0.793 424 P CB 0.662 32.303 31.700 -0.098 0.000 1.011 425 L N -0.127 121.057 121.223 -0.066 0.000 2.387 425 L HA 0.381 4.721 4.340 0.000 0.000 0.266 425 L C 0.294 177.143 176.870 -0.034 0.000 1.059 425 L CA 0.238 55.045 54.840 -0.055 0.000 0.801 425 L CB 1.141 43.154 42.059 -0.076 0.000 1.223 425 L HN 0.265 nan 8.230 nan 0.000 0.456 426 S N 0.801 116.487 115.700 -0.025 0.000 2.456 426 S HA 0.648 5.118 4.470 0.000 0.000 0.316 426 S C -1.048 173.544 174.600 -0.013 0.000 1.089 426 S CA -0.783 57.410 58.200 -0.012 0.000 1.101 426 S CB 1.020 64.215 63.200 -0.009 0.000 0.995 426 S HN 0.665 nan 8.310 nan 0.000 0.468 427 D N 1.759 122.154 120.400 -0.009 0.000 3.009 427 D HA 0.196 4.836 4.640 0.000 0.000 0.318 427 D C 1.244 177.539 176.300 -0.008 0.000 1.273 427 D CA -0.780 53.215 54.000 -0.008 0.000 1.001 427 D CB -0.343 40.453 40.800 -0.008 0.000 1.411 427 D HN 0.349 nan 8.370 nan 0.000 0.577 428 M N -0.433 119.163 119.600 -0.007 0.000 2.358 428 M HA 0.049 4.529 4.480 0.000 0.000 0.264 428 M C 1.203 177.493 176.300 -0.015 0.000 1.064 428 M CA 1.321 56.614 55.300 -0.011 0.000 1.093 428 M CB -1.007 31.589 32.600 -0.007 0.000 1.401 428 M HN 0.348 nan 8.290 nan 0.000 0.440 429 R N 1.196 121.693 120.500 -0.006 0.000 2.055 429 R HA 0.401 4.741 4.340 0.000 0.000 0.226 429 R C 0.670 176.978 176.300 0.013 0.000 1.135 429 R CA 1.213 57.313 56.100 0.001 0.000 0.959 429 R CB -0.037 30.268 30.300 0.010 0.000 0.854 429 R HN 0.524 nan 8.270 nan 0.000 0.431 430 A N 0.328 123.168 122.820 0.034 0.000 2.604 430 A HA 0.391 4.712 4.320 0.000 0.000 0.295 430 A C -0.665 176.956 177.584 0.062 0.000 1.067 430 A CA -0.743 51.345 52.037 0.085 0.000 0.683 430 A CB 1.368 20.524 19.000 0.260 0.000 1.281 430 A HN 0.208 nan 8.150 nan 0.000 0.407 431 S N 0.796 116.538 115.700 0.071 0.000 2.603 431 S HA 0.522 4.992 4.470 0.000 0.000 0.268 431 S C 1.347 175.983 174.600 0.060 0.000 1.317 431 S CA 0.131 58.360 58.200 0.049 0.000 1.012 431 S CB 1.329 64.551 63.200 0.037 0.000 0.926 431 S HN 2.093 nan 8.310 nan 0.000 0.539 432 A N 2.555 125.386 122.820 0.019 0.000 1.908 432 A HA 0.072 4.392 4.320 0.000 0.000 0.218 432 A C 2.435 180.018 177.584 -0.001 0.000 1.181 432 A CA 1.999 54.033 52.037 -0.005 0.000 0.627 432 A CB -1.753 17.238 19.000 -0.015 0.000 0.818 432 A HN 1.416 nan 8.150 nan 0.000 0.445 433 A N -1.287 121.547 122.820 0.022 0.000 1.873 433 A HA -0.207 4.113 4.320 0.000 0.000 0.218 433 A C 2.200 179.814 177.584 0.050 0.000 1.193 433 A CA 1.932 53.986 52.037 0.028 0.000 0.629 433 A CB -0.961 18.062 19.000 0.039 0.000 0.826 433 A HN 0.806 nan 8.150 nan 0.000 0.447 434 Y N 0.335 120.608 120.300 -0.044 0.000 2.200 434 Y HA -0.141 4.409 4.550 0.000 0.000 0.290 434 Y C 2.512 178.378 175.900 -0.057 0.000 1.137 434 Y CA 1.861 59.934 58.100 -0.045 0.000 1.163 434 Y CB -0.326 38.110 38.460 -0.039 0.000 0.988 434 Y HN 0.257 nan 8.280 nan 0.000 0.518 435 R N -0.895 119.541 120.500 -0.107 0.000 2.073 435 R HA -0.218 4.122 4.340 0.000 0.000 0.234 435 R C 2.257 178.405 176.300 -0.253 0.000 1.134 435 R CA 1.881 57.855 56.100 -0.210 0.000 0.952 435 R CB -0.447 29.780 30.300 -0.120 0.000 0.850 435 R HN 0.374 nan 8.270 nan 0.000 0.433 436 M N 1.166 120.659 119.600 -0.179 0.000 2.086 436 M HA -0.168 4.312 4.480 0.000 0.000 0.261 436 M C 1.800 177.987 176.300 -0.188 0.000 1.067 436 M CA 1.637 56.832 55.300 -0.176 0.000 1.116 436 M CB -0.553 31.986 32.600 -0.102 0.000 1.348 436 M HN 0.034 nan 8.290 nan 0.000 0.407 437 N N 0.076 118.677 118.700 -0.165 0.000 2.120 437 N HA -0.120 4.620 4.740 0.000 0.000 0.188 437 N C 1.554 176.937 175.510 -0.212 0.000 1.024 437 N CA 1.758 54.718 53.050 -0.150 0.000 0.852 437 N CB -0.116 38.318 38.487 -0.088 0.000 1.003 437 N HN 0.492 nan 8.380 nan 0.000 0.424 438 A N 0.727 123.340 122.820 -0.346 0.000 1.930 438 A HA 0.091 4.411 4.320 0.000 0.000 0.217 438 A C 2.409 179.887 177.584 -0.176 0.000 1.175 438 A CA 1.675 53.509 52.037 -0.337 0.000 0.627 438 A CB -0.817 17.870 19.000 -0.520 0.000 0.815 438 A HN 0.414 nan 8.150 nan 0.000 0.443 439 A N -0.608 122.082 122.820 -0.215 0.000 1.933 439 A HA -0.222 4.098 4.320 0.000 0.000 0.218 439 A C 2.118 179.627 177.584 -0.125 0.000 1.175 439 A CA 1.704 53.617 52.037 -0.208 0.000 0.628 439 A CB -0.529 18.050 19.000 -0.702 0.000 0.814 439 A HN 0.654 nan 8.150 nan 0.000 0.444 440 Q N -0.924 118.772 119.800 -0.173 0.000 2.172 440 Q HA 0.013 4.353 4.340 0.000 0.000 0.200 440 Q C 2.358 178.325 176.000 -0.055 0.000 0.964 440 Q CA 1.043 56.769 55.803 -0.128 0.000 0.855 440 Q CB -0.305 28.367 28.738 -0.111 0.000 0.918 440 Q HN 0.683 nan 8.270 nan 0.000 0.444 441 A N 0.539 123.318 122.820 -0.069 0.000 1.969 441 A HA -0.138 4.182 4.320 0.000 0.000 0.218 441 A C 1.958 179.507 177.584 -0.057 0.000 1.169 441 A CA 1.097 53.099 52.037 -0.059 0.000 0.635 441 A CB -0.340 18.609 19.000 -0.085 0.000 0.810 441 A HN 0.279 nan 8.150 nan 0.000 0.445 442 M N -0.794 118.788 119.600 -0.031 0.000 2.319 442 M HA -0.032 4.448 4.480 0.000 0.000 0.265 442 M C 2.397 178.758 176.300 0.102 0.000 1.068 442 M CA 1.051 56.328 55.300 -0.038 0.000 1.118 442 M CB -0.188 32.487 32.600 0.124 0.000 1.395 442 M HN 0.475 nan 8.290 nan 0.000 0.435 443 A N 0.551 123.461 122.820 0.151 0.000 1.897 443 A HA -0.072 4.249 4.320 0.000 0.000 0.215 443 A C 2.041 179.775 177.584 0.250 0.000 1.181 443 A CA 1.186 53.381 52.037 0.263 0.000 0.620 443 A CB -0.793 18.364 19.000 0.263 0.000 0.821 443 A HN 0.431 nan 8.150 nan 0.000 0.443 444 L N -0.731 120.570 121.223 0.131 0.000 2.083 444 L HA -0.174 4.166 4.340 0.000 0.000 0.209 444 L C 2.752 179.653 176.870 0.052 0.000 1.083 444 L CA 1.740 56.625 54.840 0.075 0.000 0.752 444 L CB -0.513 41.564 42.059 0.030 0.000 0.899 444 L HN 0.513 nan 8.230 nan 0.000 0.433 445 R N -0.435 120.073 120.500 0.013 0.000 2.096 445 R HA -0.253 4.087 4.340 0.000 0.000 0.235 445 R C 2.447 178.795 176.300 0.081 0.000 1.127 445 R CA 1.670 57.733 56.100 -0.062 0.000 0.968 445 R CB -0.482 29.630 30.300 -0.314 0.000 0.861 445 R HN 0.307 nan 8.270 nan 0.000 0.440 446 Y N 0.756 121.136 120.300 0.132 0.000 2.200 446 Y HA -0.148 4.402 4.550 0.000 0.000 0.290 446 Y C 1.966 178.030 175.900 0.274 0.000 1.137 446 Y CA 1.681 59.973 58.100 0.321 0.000 1.163 446 Y CB -0.120 38.576 38.460 0.394 0.000 0.988 446 Y HN -0.115 nan 8.280 nan 0.000 0.518 447 V N 0.734 120.753 119.914 0.175 0.000 2.358 447 V HA -0.278 3.842 4.120 0.000 0.000 0.246 447 V C 2.337 178.349 176.094 -0.137 0.000 1.047 447 V CA 2.220 64.434 62.300 -0.143 0.000 1.035 447 V CB -0.627 31.001 31.823 -0.324 0.000 0.658 447 V HN 0.319 nan 8.190 nan 0.000 0.452 448 R N -0.138 120.327 120.500 -0.057 0.000 2.075 448 R HA -0.146 4.194 4.340 0.000 0.000 0.232 448 R C 2.426 178.711 176.300 -0.025 0.000 1.126 448 R CA 1.535 57.608 56.100 -0.045 0.000 0.963 448 R CB -0.281 30.002 30.300 -0.028 0.000 0.858 448 R HN 0.592 nan 8.270 nan 0.000 0.435 449 E N 0.887 121.084 120.200 -0.005 0.000 2.106 449 E HA -0.140 4.210 4.350 0.000 0.000 0.192 449 E C 1.844 178.430 176.600 -0.024 0.000 0.984 449 E CA 0.764 57.170 56.400 0.010 0.000 0.806 449 E CB 0.143 29.894 29.700 0.084 0.000 0.750 449 E HN 0.280 nan 8.360 nan 0.000 0.458 450 L N 0.658 121.841 121.223 -0.067 0.000 2.291 450 L HA -0.058 4.283 4.340 0.000 0.000 0.214 450 L C 2.242 179.132 176.870 0.033 0.000 1.120 450 L CA 1.082 55.903 54.840 -0.032 0.000 0.799 450 L CB -0.228 41.825 42.059 -0.011 0.000 0.925 450 L HN 0.175 nan 8.230 nan 0.000 0.446 451 S N -1.149 114.557 115.700 0.009 0.000 2.634 451 S HA 0.210 4.680 4.470 0.000 0.000 0.221 451 S C 1.417 176.016 174.600 -0.002 0.000 0.952 451 S CA 0.304 58.507 58.200 0.004 0.000 0.930 451 S CB 0.449 63.627 63.200 -0.036 0.000 0.780 451 S HN 0.516 nan 8.310 nan 0.000 0.498 452 G N 0.812 109.610 108.800 -0.002 0.000 2.159 452 G HA2 -0.289 3.671 3.960 0.000 0.000 0.256 452 G HA3 -0.289 3.671 3.960 0.000 0.000 0.256 452 G C -0.186 174.711 174.900 -0.004 0.000 0.977 452 G CA 0.223 45.322 45.100 -0.002 0.000 0.652 452 G HN 0.683 nan 8.290 nan 0.000 0.531 453 E N 0.575 120.770 120.200 -0.007 0.000 2.366 453 E HA 0.601 4.951 4.350 0.000 0.000 0.266 453 E C 0.862 177.461 176.600 -0.002 0.000 1.051 453 E CA -0.079 56.316 56.400 -0.007 0.000 0.884 453 E CB 0.653 30.345 29.700 -0.014 0.000 1.006 453 E HN 0.711 nan 8.360 nan 0.000 0.417 454 A N 3.338 126.158 122.820 -0.001 0.000 2.454 454 A HA 0.276 4.596 4.320 0.000 0.000 0.260 454 A C 0.298 177.884 177.584 0.002 0.000 1.106 454 A CA -0.348 51.690 52.037 0.002 0.000 0.780 454 A CB 0.599 19.600 19.000 0.002 0.000 1.044 454 A HN 0.511 nan 8.150 nan 0.000 0.498 455 V N 1.966 121.884 119.914 0.007 0.000 3.165 455 V HA 0.229 4.349 4.120 0.000 0.000 0.231 455 V C 1.246 177.344 176.094 0.006 0.000 1.365 455 V CA 0.713 63.014 62.300 0.001 0.000 1.286 455 V CB -0.770 31.050 31.823 -0.005 0.000 1.081 455 V HN 0.995 nan 8.190 nan 0.000 0.477 456 A N 0.376 123.207 122.820 0.018 0.000 2.409 456 A HA 0.470 4.790 4.320 0.000 0.000 0.267 456 A C 0.985 178.565 177.584 -0.005 0.000 1.127 456 A CA 0.260 52.305 52.037 0.014 0.000 0.795 456 A CB 1.127 20.138 19.000 0.019 0.000 1.061 456 A HN 0.087 nan 8.150 nan 0.000 0.502 457 V N 3.428 123.341 119.914 -0.001 0.000 2.951 457 V HA -0.089 4.032 4.120 0.000 0.000 0.255 457 V C 2.013 178.066 176.094 -0.068 0.000 1.088 457 V CA 1.551 63.856 62.300 0.009 0.000 1.109 457 V CB -0.482 31.403 31.823 0.102 0.000 0.724 457 V HN 0.883 nan 8.190 nan 0.000 0.471 458 L N -0.490 120.619 121.223 -0.191 0.000 2.291 458 L HA -0.080 4.261 4.340 0.000 0.000 0.214 458 L C 2.250 179.034 176.870 -0.143 0.000 1.120 458 L CA 1.308 55.976 54.840 -0.286 0.000 0.799 458 L CB -0.237 41.556 42.059 -0.444 0.000 0.925 458 L HN 0.386 nan 8.230 nan 0.000 0.446 459 E N -0.809 119.339 120.200 -0.087 0.000 2.435 459 E HA 0.003 4.353 4.350 0.000 0.000 0.195 459 E C 0.415 176.996 176.600 -0.032 0.000 1.029 459 E CA -0.161 56.209 56.400 -0.051 0.000 0.865 459 E CB 0.368 30.049 29.700 -0.032 0.000 0.833 459 E HN 0.170 nan 8.360 nan 0.000 0.510 460 V N 2.598 122.495 119.914 -0.027 0.000 2.673 460 V HA -0.062 4.058 4.120 0.000 0.000 0.303 460 V C 0.453 176.543 176.094 -0.007 0.000 1.046 460 V CA 0.386 62.681 62.300 -0.010 0.000 1.126 460 V CB 0.629 32.454 31.823 0.002 0.000 0.934 460 V HN 0.235 nan 8.190 nan 0.000 0.487 461 M N 5.096 124.694 119.600 -0.002 0.000 2.188 461 M HA 0.427 4.908 4.480 0.000 0.000 0.357 461 M C -1.466 174.839 176.300 0.007 0.000 1.204 461 M CA -2.026 53.274 55.300 0.001 0.000 1.095 461 M CB 0.326 32.926 32.600 0.000 0.000 1.604 461 M HN 0.549 nan 8.290 nan 0.000 0.464 462 P HA 0.000 nan 4.420 nan 0.000 0.216 462 P CA 0.000 63.109 63.100 0.015 0.000 0.800 462 P CB 0.000 31.711 31.700 0.018 0.000 0.726