REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jro_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEIAFLLNGE TRRVRIEDPT QSLLELLRAE GLTGTKEGCN EGDCGACTVM DATA SEQUENCE IRDAAGSRAV NACLMMLPQI AGKALRTIEG IAAPDGRLHP VQQAMIDHHG DATA SEQUENCE SQCGFCTPGF IVSMAAAHDR DRKDYDDLLA GNLCRCTGYA PILRAAEAAA DATA SEQUENCE GEPPADWLQA DAAFTLXXXX XXXXXXXXPA FLPETSDALA DWYLAHPEAT DATA SEQUENCE LIAGGTDVSL WVTKALRDLP EVAFLSHCKD LAQIRETPDG YGIGAGVTIA DATA SEQUENCE ALRAFAEGPH PALAGLLRRF ASEQVRQVAT IGGNIANGSP IGDGPPALIA DATA SEQUENCE MGASLTLRRG QERRRMPLED FFLEYRKQDR RPGEFVESVT LPKSAPGLRC DATA SEQUENCE YKLSKRFDQD ISAVCGCLNL TLKGSKIETA RIAFGGMAGV PKRAAAFEAA DATA SEQUENCE LIGQDFREDT IAAALPLLAQ DFTPLSDMRA SAAYRMNAAQ AMALRYVREL DATA SEQUENCE SGEAVAVLEV MP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 E N 5.615 125.825 120.200 0.015 0.000 2.166 2 E HA 0.755 5.109 4.350 0.006 0.000 0.275 2 E C -1.339 175.271 176.600 0.016 0.000 0.941 2 E CA -0.702 55.707 56.400 0.015 0.000 0.784 2 E CB 1.585 31.289 29.700 0.006 0.000 1.115 2 E HN 0.675 nan 8.360 nan 0.000 0.399 3 I N 0.092 120.686 120.570 0.039 0.000 3.067 3 I HA 0.907 5.080 4.170 0.006 0.000 0.312 3 I C -1.111 175.057 176.117 0.086 0.000 1.073 3 I CA -0.972 60.367 61.300 0.065 0.000 1.016 3 I CB 2.243 40.302 38.000 0.099 0.000 1.227 3 I HN 0.481 nan 8.210 nan 0.000 0.456 4 A N 2.758 125.659 122.820 0.135 0.000 2.475 4 A HA 0.947 5.270 4.320 0.006 0.000 0.301 4 A C -1.122 176.629 177.584 0.277 0.000 1.059 4 A CA -0.503 51.588 52.037 0.091 0.000 0.710 4 A CB 1.322 20.375 19.000 0.089 0.000 1.288 4 A HN 1.028 nan 8.150 nan 0.000 0.408 5 F N -0.769 119.226 119.950 0.076 0.000 2.773 5 F HA 0.696 5.226 4.527 0.004 0.000 0.314 5 F C -1.624 173.962 175.800 -0.356 0.000 1.160 5 F CA -1.212 56.736 58.000 -0.087 0.000 0.920 5 F CB 0.904 39.844 39.000 -0.099 0.000 1.323 5 F HN 0.488 nan 8.300 nan 0.000 0.457 6 L N 2.613 123.473 121.223 -0.604 0.000 2.305 6 L HA 0.678 5.022 4.340 0.006 0.000 0.281 6 L C -1.092 175.736 176.870 -0.070 0.000 1.085 6 L CA -0.571 53.911 54.840 -0.596 0.000 0.813 6 L CB 1.227 42.702 42.059 -0.974 0.000 1.157 6 L HN 0.713 nan 8.230 nan 0.000 0.436 7 L N 5.768 126.971 121.223 -0.032 0.000 2.343 7 L HA 0.497 4.841 4.340 0.006 0.000 0.278 7 L C -0.233 176.648 176.870 0.019 0.000 0.996 7 L CA -0.055 54.837 54.840 0.087 0.000 0.831 7 L CB 0.797 42.947 42.059 0.152 0.000 1.232 7 L HN 0.719 nan 8.230 nan 0.000 0.413 8 N N 4.641 123.355 118.700 0.024 0.000 2.699 8 N HA -0.236 4.507 4.740 0.006 0.000 0.256 8 N C 1.021 176.545 175.510 0.024 0.000 0.993 8 N CA 1.246 54.315 53.050 0.030 0.000 0.759 8 N CB -1.006 37.499 38.487 0.031 0.000 0.906 8 N HN 1.232 nan 8.380 nan 0.000 0.541 9 G N -0.987 107.819 108.800 0.009 0.000 2.225 9 G HA2 -0.339 3.624 3.960 0.006 0.000 0.254 9 G HA3 -0.339 3.624 3.960 0.006 0.000 0.254 9 G C -0.123 174.771 174.900 -0.010 0.000 0.988 9 G CA 0.721 45.830 45.100 0.014 0.000 0.625 9 G HN 0.609 nan 8.290 nan 0.000 0.527 10 E N 1.011 121.189 120.200 -0.037 0.000 2.207 10 E HA 0.558 4.911 4.350 0.006 0.000 0.270 10 E C 0.122 176.666 176.600 -0.094 0.000 0.927 10 E CA -0.150 56.223 56.400 -0.044 0.000 0.799 10 E CB 1.013 30.690 29.700 -0.039 0.000 1.172 10 E HN 0.225 nan 8.360 nan 0.000 0.404 11 T N 2.065 116.580 114.554 -0.065 0.000 2.869 11 T HA 0.477 4.830 4.350 0.006 0.000 0.295 11 T C -0.065 174.528 174.700 -0.179 0.000 0.987 11 T CA -0.658 61.394 62.100 -0.081 0.000 1.109 11 T CB 1.008 69.895 68.868 0.032 0.000 0.932 11 T HN 0.247 nan 8.240 nan 0.000 0.518 12 R N 1.053 121.346 120.500 -0.345 0.000 2.621 12 R HA 0.492 4.835 4.340 0.006 0.000 0.284 12 R C -1.074 174.939 176.300 -0.478 0.000 0.998 12 R CA -0.699 55.118 56.100 -0.472 0.000 0.895 12 R CB 1.408 31.240 30.300 -0.780 0.000 1.195 12 R HN 0.684 nan 8.270 nan 0.000 0.450 13 R N 2.402 122.738 120.500 -0.272 0.000 2.513 13 R HA 0.677 5.020 4.340 0.006 0.000 0.301 13 R C -1.077 175.160 176.300 -0.105 0.000 0.968 13 R CA -1.045 54.958 56.100 -0.162 0.000 0.872 13 R CB 2.229 32.480 30.300 -0.081 0.000 1.177 13 R HN 0.233 nan 8.270 nan 0.000 0.444 14 V N 2.559 122.448 119.914 -0.041 0.000 2.709 14 V HA 0.405 4.529 4.120 0.006 0.000 0.308 14 V C -0.033 176.080 176.094 0.033 0.000 1.062 14 V CA -0.965 61.344 62.300 0.015 0.000 0.901 14 V CB 2.365 34.244 31.823 0.093 0.000 1.003 14 V HN 0.638 nan 8.190 nan 0.000 0.425 15 R N 3.501 124.018 120.500 0.028 0.000 2.248 15 R HA 0.467 4.810 4.340 0.006 0.000 0.337 15 R C -0.633 175.690 176.300 0.038 0.000 1.106 15 R CA -0.257 55.860 56.100 0.028 0.000 0.959 15 R CB 0.241 30.554 30.300 0.022 0.000 1.075 15 R HN 0.616 nan 8.270 nan 0.000 0.480 16 I N 3.838 124.433 120.570 0.042 0.000 2.452 16 I HA -0.026 4.147 4.170 0.006 0.000 0.287 16 I C 1.101 177.246 176.117 0.047 0.000 1.079 16 I CA 0.568 61.895 61.300 0.046 0.000 1.387 16 I CB 1.062 39.089 38.000 0.045 0.000 1.404 16 I HN 0.623 nan 8.210 nan 0.000 0.522 17 E N 2.952 123.181 120.200 0.048 0.000 2.421 17 E HA 0.036 4.390 4.350 0.006 0.000 0.209 17 E C -0.350 176.283 176.600 0.055 0.000 0.871 17 E CA 0.105 56.533 56.400 0.048 0.000 1.064 17 E CB 0.661 30.385 29.700 0.041 0.000 1.075 17 E HN 0.510 nan 8.360 nan 0.000 0.513 18 D N 1.178 121.613 120.400 0.057 0.000 2.471 18 D HA 0.117 4.760 4.640 0.006 0.000 0.245 18 D C -2.048 174.300 176.300 0.079 0.000 1.116 18 D CA -2.374 51.666 54.000 0.066 0.000 0.853 18 D CB 1.759 42.593 40.800 0.057 0.000 1.123 18 D HN -0.190 nan 8.370 nan 0.000 0.540 19 P HA 0.065 nan 4.420 nan 0.000 0.249 19 P C 0.900 178.318 177.300 0.196 0.000 1.229 19 P CA 0.246 63.444 63.100 0.163 0.000 0.788 19 P CB 0.592 32.432 31.700 0.232 0.000 1.072 20 T N -1.260 113.375 114.554 0.135 0.000 3.040 20 T HA 0.038 4.392 4.350 0.006 0.000 0.250 20 T C 0.791 175.538 174.700 0.078 0.000 1.058 20 T CA -0.108 62.067 62.100 0.125 0.000 0.988 20 T CB -0.278 68.649 68.868 0.099 0.000 0.993 20 T HN 0.130 nan 8.240 nan 0.000 0.519 21 Q N 2.450 122.285 119.800 0.060 0.000 2.315 21 Q HA 0.117 4.460 4.340 0.006 0.000 0.289 21 Q C 0.090 176.099 176.000 0.015 0.000 1.044 21 Q CA -0.199 55.626 55.803 0.036 0.000 0.920 21 Q CB 0.531 29.288 28.738 0.031 0.000 1.214 21 Q HN 0.445 nan 8.270 nan 0.000 0.392 22 S N 3.341 119.045 115.700 0.007 0.000 2.601 22 S HA 0.045 4.519 4.470 0.006 0.000 0.271 22 S C 0.904 175.484 174.600 -0.034 0.000 1.305 22 S CA -0.765 57.426 58.200 -0.016 0.000 1.022 22 S CB 1.085 64.278 63.200 -0.011 0.000 0.940 22 S HN 0.790 nan 8.310 nan 0.000 0.525 23 L N 2.390 123.574 121.223 -0.065 0.000 2.079 23 L HA -0.029 4.314 4.340 0.006 0.000 0.210 23 L C 2.124 178.959 176.870 -0.059 0.000 1.081 23 L CA 1.839 56.626 54.840 -0.089 0.000 0.752 23 L CB -1.109 40.872 42.059 -0.131 0.000 0.896 23 L HN 0.869 nan 8.230 nan 0.000 0.433 24 L N -0.363 120.833 121.223 -0.045 0.000 2.042 24 L HA -0.196 4.147 4.340 0.006 0.000 0.210 24 L C 2.396 179.257 176.870 -0.015 0.000 1.076 24 L CA 1.873 56.695 54.840 -0.030 0.000 0.749 24 L CB -0.774 41.272 42.059 -0.022 0.000 0.893 24 L HN 0.380 nan 8.230 nan 0.000 0.432 25 E N -0.344 119.851 120.200 -0.007 0.000 2.107 25 E HA -0.204 4.149 4.350 0.006 0.000 0.191 25 E C 2.235 178.839 176.600 0.006 0.000 0.982 25 E CA 1.384 57.787 56.400 0.005 0.000 0.809 25 E CB -0.570 29.138 29.700 0.012 0.000 0.756 25 E HN 0.577 nan 8.360 nan 0.000 0.459 26 L N 0.809 122.033 121.223 0.002 0.000 2.083 26 L HA -0.148 4.196 4.340 0.006 0.000 0.209 26 L C 2.280 179.160 176.870 0.017 0.000 1.083 26 L CA 1.170 56.018 54.840 0.014 0.000 0.752 26 L CB -0.205 41.866 42.059 0.019 0.000 0.899 26 L HN 0.029 nan 8.230 nan 0.000 0.433 27 L N -0.719 120.505 121.223 0.002 0.000 2.027 27 L HA -0.141 4.202 4.340 0.006 0.000 0.206 27 L C 2.788 179.661 176.870 0.005 0.000 1.074 27 L CA 1.300 56.143 54.840 0.004 0.000 0.745 27 L CB -0.448 41.603 42.059 -0.014 0.000 0.898 27 L HN 0.179 nan 8.230 nan 0.000 0.433 28 R N -0.261 120.240 120.500 0.001 0.000 2.148 28 R HA -0.058 4.285 4.340 0.006 0.000 0.227 28 R C 2.226 178.533 176.300 0.010 0.000 1.103 28 R CA 1.032 57.134 56.100 0.003 0.000 0.983 28 R CB -0.310 29.993 30.300 0.005 0.000 0.874 28 R HN 0.330 nan 8.270 nan 0.000 0.451 29 A N 0.995 123.823 122.820 0.013 0.000 2.067 29 A HA -0.063 4.260 4.320 0.006 0.000 0.217 29 A C 1.502 179.096 177.584 0.017 0.000 1.156 29 A CA 0.809 52.856 52.037 0.016 0.000 0.683 29 A CB 0.088 19.100 19.000 0.019 0.000 0.808 29 A HN 0.096 nan 8.150 nan 0.000 0.455 30 E N -0.886 119.325 120.200 0.018 0.000 2.502 30 E HA 0.146 4.500 4.350 0.006 0.000 0.194 30 E C 1.222 177.830 176.600 0.012 0.000 1.062 30 E CA 0.637 57.048 56.400 0.019 0.000 0.867 30 E CB -0.068 29.649 29.700 0.028 0.000 0.888 30 E HN 0.751 nan 8.360 nan 0.000 0.510 31 G N 1.214 110.020 108.800 0.009 0.000 2.175 31 G HA2 -0.276 3.688 3.960 0.006 0.000 0.244 31 G HA3 -0.276 3.688 3.960 0.006 0.000 0.244 31 G C 0.549 175.450 174.900 0.001 0.000 0.982 31 G CA 0.014 45.117 45.100 0.006 0.000 0.641 31 G HN 0.320 nan 8.290 nan 0.000 0.527 32 L N 2.104 123.327 121.223 0.001 0.000 2.650 32 L HA 0.171 4.514 4.340 0.006 0.000 0.239 32 L C 2.104 178.964 176.870 -0.015 0.000 1.412 32 L CA 0.380 55.217 54.840 -0.005 0.000 1.219 32 L CB -0.229 41.830 42.059 -0.001 0.000 1.534 32 L HN 0.204 nan 8.230 nan 0.000 0.430 33 T N 0.511 115.056 114.554 -0.015 0.000 2.996 33 T HA -0.133 4.220 4.350 0.006 0.000 0.271 33 T C 1.833 176.505 174.700 -0.047 0.000 1.126 33 T CA 1.375 63.462 62.100 -0.022 0.000 1.103 33 T CB 0.022 68.883 68.868 -0.011 0.000 0.870 33 T HN 0.758 nan 8.240 nan 0.000 0.528 34 G N 0.493 109.264 108.800 -0.048 0.000 2.471 34 G HA2 -0.075 3.889 3.960 0.006 0.000 0.219 34 G HA3 -0.075 3.889 3.960 0.006 0.000 0.219 34 G C 0.745 175.583 174.900 -0.104 0.000 1.125 34 G CA 0.423 45.480 45.100 -0.071 0.000 0.775 34 G HN 0.421 nan 8.290 nan 0.000 0.548 35 T N 2.312 116.815 114.554 -0.086 0.000 2.794 35 T HA 0.400 4.753 4.350 0.006 0.000 0.296 35 T C 0.040 174.668 174.700 -0.121 0.000 0.949 35 T CA -0.238 61.803 62.100 -0.097 0.000 1.101 35 T CB 1.366 70.195 68.868 -0.066 0.000 0.905 35 T HN -0.027 nan 8.240 nan 0.000 0.516 36 K N 2.505 122.795 120.400 -0.183 0.000 2.139 36 K HA 0.363 4.687 4.320 0.006 0.000 0.243 36 K C 0.137 176.700 176.600 -0.063 0.000 0.983 36 K CA -0.750 55.404 56.287 -0.223 0.000 0.890 36 K CB 1.499 33.625 32.500 -0.624 0.000 1.090 36 K HN 0.682 nan 8.250 nan 0.000 0.445 37 E N 0.393 120.626 120.200 0.055 0.000 2.102 37 E HA 0.325 4.679 4.350 0.006 0.000 0.263 37 E C 0.064 176.783 176.600 0.199 0.000 0.894 37 E CA -0.475 55.985 56.400 0.099 0.000 0.746 37 E CB 0.577 30.322 29.700 0.076 0.000 1.129 37 E HN 0.740 nan 8.360 nan 0.000 0.416 38 G N 2.534 111.440 108.800 0.176 0.000 2.762 38 G HA2 -0.038 3.925 3.960 0.006 0.000 0.209 38 G HA3 -0.038 3.925 3.960 0.006 0.000 0.209 38 G C 0.963 175.922 174.900 0.098 0.000 1.134 38 G CA 0.738 45.956 45.100 0.197 0.000 0.781 38 G HN 0.723 nan 8.290 nan 0.000 0.528 39 C N -3.602 115.740 119.300 0.069 0.000 4.417 39 C HA 0.418 4.882 4.460 0.006 0.000 0.542 39 C C 1.027 176.040 174.990 0.039 0.000 1.448 39 C CA 0.178 59.223 59.018 0.046 0.000 2.438 39 C CB -0.483 27.280 27.740 0.038 0.000 3.588 39 C HN 0.374 nan 8.230 nan 0.000 0.564 40 N N 1.558 120.280 118.700 0.037 0.000 2.776 40 N HA -0.214 4.529 4.740 0.006 0.000 0.250 40 N C 0.250 175.775 175.510 0.024 0.000 1.112 40 N CA 1.221 54.288 53.050 0.029 0.000 0.733 40 N CB -0.678 37.829 38.487 0.034 0.000 1.097 40 N HN 0.878 nan 8.380 nan 0.000 0.558 41 E N -1.469 118.743 120.200 0.020 0.000 2.743 41 E HA 0.178 4.531 4.350 0.006 0.000 0.222 41 E C 1.058 177.663 176.600 0.009 0.000 0.959 41 E CA 0.605 57.016 56.400 0.019 0.000 1.198 41 E CB 0.463 30.178 29.700 0.025 0.000 1.100 41 E HN 0.493 nan 8.360 nan 0.000 0.518 42 G N 1.647 110.450 108.800 0.004 0.000 2.241 42 G HA2 -0.311 3.653 3.960 0.006 0.000 0.244 42 G HA3 -0.311 3.653 3.960 0.006 0.000 0.244 42 G C 0.643 175.542 174.900 -0.001 0.000 0.998 42 G CA 0.631 45.729 45.100 -0.003 0.000 0.621 42 G HN 0.311 nan 8.290 nan 0.000 0.519 43 D N -0.347 120.056 120.400 0.006 0.000 2.277 43 D HA 0.088 4.731 4.640 0.006 0.000 0.208 43 D C 2.532 178.838 176.300 0.010 0.000 0.962 43 D CA 1.596 55.601 54.000 0.009 0.000 0.865 43 D CB -0.192 40.617 40.800 0.016 0.000 0.939 43 D HN 0.812 nan 8.370 nan 0.000 0.510 44 C N -2.244 117.063 119.300 0.011 0.000 2.674 44 C HA 0.607 5.071 4.460 0.006 0.000 0.276 44 C C 2.146 177.117 174.990 -0.030 0.000 1.300 44 C CA 0.239 59.267 59.018 0.016 0.000 1.732 44 C CB -0.277 27.493 27.740 0.051 0.000 2.076 44 C HN 0.369 nan 8.230 nan 0.000 0.548 45 G N 0.767 109.534 108.800 -0.055 0.000 2.179 45 G HA2 -0.173 3.790 3.960 0.006 0.000 0.260 45 G HA3 -0.173 3.790 3.960 0.006 0.000 0.260 45 G C 1.198 176.030 174.900 -0.114 0.000 0.977 45 G CA 0.688 45.719 45.100 -0.115 0.000 0.641 45 G HN 1.422 nan 8.290 nan 0.000 0.533 46 A N -0.079 122.708 122.820 -0.054 0.000 2.119 46 A HA 0.210 4.533 4.320 0.006 0.000 0.217 46 A C 2.432 179.968 177.584 -0.080 0.000 1.153 46 A CA 2.328 54.334 52.037 -0.051 0.000 0.692 46 A CB -0.801 18.217 19.000 0.030 0.000 0.799 46 A HN 1.759 nan 8.150 nan 0.000 0.458 47 C N -1.810 117.453 119.300 -0.062 0.000 2.693 47 C HA 0.331 4.795 4.460 0.006 0.000 0.286 47 C C 0.850 175.797 174.990 -0.070 0.000 1.277 47 C CA -0.489 58.491 59.018 -0.064 0.000 1.705 47 C CB -2.188 25.527 27.740 -0.042 0.000 1.879 47 C HN 0.326 nan 8.230 nan 0.000 0.607 48 T N 3.003 117.509 114.554 -0.081 0.000 2.891 48 T HA 0.354 4.707 4.350 0.006 0.000 0.296 48 T C 0.309 174.967 174.700 -0.070 0.000 1.025 48 T CA 1.013 63.066 62.100 -0.079 0.000 1.149 48 T CB 0.371 69.179 68.868 -0.099 0.000 1.007 48 T HN 0.936 nan 8.240 nan 0.000 0.528 49 V N 1.304 121.179 119.914 -0.066 0.000 3.102 49 V HA 0.726 4.849 4.120 0.006 0.000 0.312 49 V C -0.532 175.528 176.094 -0.057 0.000 1.135 49 V CA -1.454 60.809 62.300 -0.062 0.000 1.022 49 V CB 2.364 34.144 31.823 -0.070 0.000 1.056 49 V HN 0.859 nan 8.190 nan 0.000 0.436 50 M N 3.951 123.522 119.600 -0.049 0.000 2.149 50 M HA 0.664 5.147 4.480 0.006 0.000 0.342 50 M C -0.829 175.442 176.300 -0.049 0.000 1.068 50 M CA -0.716 54.560 55.300 -0.041 0.000 0.991 50 M CB 1.062 33.648 32.600 -0.025 0.000 1.596 50 M HN 0.894 nan 8.290 nan 0.000 0.439 51 I N 1.796 122.334 120.570 -0.053 0.000 2.822 51 I HA 0.744 4.917 4.170 0.006 0.000 0.312 51 I C -0.962 175.134 176.117 -0.034 0.000 1.011 51 I CA -0.962 60.303 61.300 -0.058 0.000 1.105 51 I CB 1.933 39.886 38.000 -0.078 0.000 1.291 51 I HN 0.829 nan 8.210 nan 0.000 0.474 52 R N 2.085 122.571 120.500 -0.023 0.000 2.668 52 R HA 0.524 4.867 4.340 0.006 0.000 0.272 52 R C -2.037 174.278 176.300 0.025 0.000 1.019 52 R CA -0.225 55.875 56.100 0.001 0.000 0.894 52 R CB 2.123 32.429 30.300 0.009 0.000 1.228 52 R HN 1.049 nan 8.270 nan 0.000 0.460 53 D N 1.950 122.368 120.400 0.030 0.000 3.435 53 D HA 0.167 4.811 4.640 0.006 0.000 0.352 53 D C 0.308 176.629 176.300 0.036 0.000 1.460 53 D CA -0.032 54.000 54.000 0.053 0.000 0.935 53 D CB -0.134 40.692 40.800 0.044 0.000 1.468 53 D HN 0.400 nan 8.370 nan 0.000 0.573 54 A N 0.129 122.968 122.820 0.031 0.000 1.908 54 A HA 0.166 4.490 4.320 0.006 0.000 0.218 54 A C 2.176 179.764 177.584 0.008 0.000 1.181 54 A CA 3.245 55.293 52.037 0.019 0.000 0.627 54 A CB -1.474 17.534 19.000 0.014 0.000 0.818 54 A HN 0.925 nan 8.150 nan 0.000 0.445 55 A N -1.826 120.994 122.820 0.000 0.000 2.121 55 A HA 0.407 4.730 4.320 0.006 0.000 0.218 55 A C 1.600 179.180 177.584 -0.007 0.000 1.154 55 A CA 1.794 53.827 52.037 -0.008 0.000 0.679 55 A CB -0.917 18.073 19.000 -0.018 0.000 0.795 55 A HN 2.117 nan 8.150 nan 0.000 0.458 56 G N -1.564 107.235 108.800 -0.001 0.000 2.337 56 G HA2 0.275 4.239 3.960 0.006 0.000 0.197 56 G HA3 0.275 4.239 3.960 0.006 0.000 0.197 56 G C -0.147 174.751 174.900 -0.005 0.000 1.238 56 G CA 0.074 45.173 45.100 -0.002 0.000 1.119 56 G HN 1.602 nan 8.290 nan 0.000 0.514 57 S N -0.565 115.131 115.700 -0.007 0.000 2.536 57 S HA 0.935 5.409 4.470 0.006 0.000 0.298 57 S C -0.287 174.306 174.600 -0.013 0.000 1.083 57 S CA 0.025 58.219 58.200 -0.009 0.000 0.995 57 S CB 2.331 65.528 63.200 -0.005 0.000 1.058 57 S HN 1.421 nan 8.310 nan 0.000 0.488 58 R N 0.485 120.974 120.500 -0.019 0.000 2.734 58 R HA 0.828 5.172 4.340 0.006 0.000 0.271 58 R C -1.343 174.941 176.300 -0.026 0.000 1.021 58 R CA -1.242 54.846 56.100 -0.020 0.000 0.893 58 R CB 1.234 31.519 30.300 -0.025 0.000 1.244 58 R HN 0.780 nan 8.270 nan 0.000 0.464 59 A N 1.109 123.915 122.820 -0.023 0.000 2.290 59 A HA 0.687 5.011 4.320 0.006 0.000 0.310 59 A C -0.016 177.545 177.584 -0.039 0.000 1.202 59 A CA -0.555 51.463 52.037 -0.032 0.000 0.837 59 A CB 0.825 19.810 19.000 -0.026 0.000 1.139 59 A HN 0.762 nan 8.150 nan 0.000 0.509 60 V N 0.485 120.369 119.914 -0.051 0.000 3.130 60 V HA 0.558 4.682 4.120 0.006 0.000 0.310 60 V C -0.669 175.390 176.094 -0.058 0.000 1.158 60 V CA -1.395 60.874 62.300 -0.053 0.000 1.029 60 V CB 2.087 33.875 31.823 -0.059 0.000 1.057 60 V HN 0.759 nan 8.190 nan 0.000 0.436 61 N N 1.780 120.448 118.700 -0.052 0.000 2.401 61 N HA 0.338 5.081 4.740 0.006 0.000 0.255 61 N C 1.090 176.566 175.510 -0.056 0.000 1.110 61 N CA 0.382 53.401 53.050 -0.052 0.000 0.949 61 N CB 1.921 40.385 38.487 -0.039 0.000 1.110 61 N HN 1.025 nan 8.380 nan 0.000 0.490 62 A N 1.728 124.511 122.820 -0.061 0.000 2.125 62 A HA -0.171 4.152 4.320 0.006 0.000 0.219 62 A C 2.245 179.797 177.584 -0.053 0.000 1.156 62 A CA 0.995 52.992 52.037 -0.067 0.000 0.671 62 A CB -0.593 18.366 19.000 -0.068 0.000 0.794 62 A HN 0.901 nan 8.150 nan 0.000 0.459 63 C N -2.217 117.060 119.300 -0.038 0.000 2.468 63 C HA 0.306 4.769 4.460 0.006 0.000 0.277 63 C C 2.015 176.989 174.990 -0.026 0.000 1.400 63 C CA 0.415 59.418 59.018 -0.024 0.000 1.770 63 C CB -1.433 26.301 27.740 -0.010 0.000 1.905 63 C HN 0.449 nan 8.230 nan 0.000 0.519 64 L N -0.205 120.996 121.223 -0.036 0.000 2.585 64 L HA 0.316 4.660 4.340 0.006 0.000 0.226 64 L C 1.075 177.916 176.870 -0.048 0.000 1.113 64 L CA 0.172 54.988 54.840 -0.039 0.000 0.876 64 L CB -0.169 41.867 42.059 -0.037 0.000 1.072 64 L HN 0.369 nan 8.230 nan 0.000 0.468 65 M N 1.539 121.104 119.600 -0.060 0.000 2.101 65 M HA 0.394 4.877 4.480 0.006 0.000 0.340 65 M C -0.422 175.825 176.300 -0.088 0.000 1.057 65 M CA -0.197 55.052 55.300 -0.084 0.000 0.984 65 M CB 1.098 33.633 32.600 -0.109 0.000 1.560 65 M HN -0.037 nan 8.290 nan 0.000 0.435 66 M N 3.489 123.040 119.600 -0.083 0.000 2.283 66 M HA 0.248 4.731 4.480 0.006 0.000 0.314 66 M C 0.852 177.040 176.300 -0.187 0.000 1.153 66 M CA -0.531 54.721 55.300 -0.081 0.000 1.084 66 M CB 0.734 33.354 32.600 0.034 0.000 1.468 66 M HN 0.754 nan 8.290 nan 0.000 0.474 67 L N 0.983 122.112 121.223 -0.156 0.000 1.970 67 L HA -0.142 4.201 4.340 0.006 0.000 0.212 67 L C -0.487 176.231 176.870 -0.252 0.000 1.071 67 L CA 1.986 56.718 54.840 -0.182 0.000 0.751 67 L CB -1.632 40.377 42.059 -0.083 0.000 0.889 67 L HN 0.553 nan 8.230 nan 0.000 0.432 68 P HA -0.274 nan 4.420 nan 0.000 0.220 68 P C 1.354 178.421 177.300 -0.389 0.000 1.155 68 P CA 1.591 64.434 63.100 -0.428 0.000 0.880 68 P CB -0.025 31.124 31.700 -0.918 0.000 0.790 69 Q N -1.102 118.396 119.800 -0.503 0.000 2.297 69 Q HA -0.132 4.212 4.340 0.006 0.000 0.208 69 Q C 1.737 177.630 176.000 -0.178 0.000 0.981 69 Q CA 0.983 56.590 55.803 -0.327 0.000 0.876 69 Q CB -0.558 27.985 28.738 -0.325 0.000 0.921 69 Q HN 0.443 nan 8.270 nan 0.000 0.446 70 I N -3.771 116.682 120.570 -0.195 0.000 3.904 70 I HA 0.390 4.564 4.170 0.006 0.000 0.333 70 I C 0.272 176.355 176.117 -0.056 0.000 1.361 70 I CA -0.718 60.467 61.300 -0.192 0.000 1.116 70 I CB 0.134 37.888 38.000 -0.411 0.000 1.028 70 I HN -0.190 nan 8.210 nan 0.000 0.398 71 A N 1.654 124.497 122.820 0.039 0.000 2.546 71 A HA 0.406 4.729 4.320 0.006 0.000 0.243 71 A C 1.630 179.315 177.584 0.169 0.000 1.063 71 A CA 0.718 52.821 52.037 0.110 0.000 0.757 71 A CB -0.637 18.351 19.000 -0.020 0.000 0.991 71 A HN 1.213 nan 8.150 nan 0.000 0.503 72 G N 1.716 110.664 108.800 0.247 0.000 2.189 72 G HA2 -0.254 3.709 3.960 0.006 0.000 0.267 72 G HA3 -0.254 3.709 3.960 0.006 0.000 0.267 72 G C 0.292 175.418 174.900 0.377 0.000 0.975 72 G CA 1.050 46.330 45.100 0.301 0.000 0.644 72 G HN 0.896 nan 8.290 nan 0.000 0.537 73 K N -0.034 120.521 120.400 0.260 0.000 2.245 73 K HA 0.792 5.116 4.320 0.006 0.000 0.234 73 K C 0.141 176.754 176.600 0.021 0.000 1.021 73 K CA -0.223 56.152 56.287 0.148 0.000 0.898 73 K CB 1.713 34.231 32.500 0.030 0.000 1.163 73 K HN 0.479 nan 8.250 nan 0.000 0.459 74 A N 1.320 124.121 122.820 -0.032 0.000 2.305 74 A HA 0.518 4.841 4.320 0.006 0.000 0.322 74 A C -1.254 176.284 177.584 -0.077 0.000 1.187 74 A CA -0.562 51.392 52.037 -0.138 0.000 0.825 74 A CB 0.454 19.394 19.000 -0.100 0.000 1.164 74 A HN 0.484 nan 8.150 nan 0.000 0.498 75 L N 1.948 123.132 121.223 -0.065 0.000 2.362 75 L HA 0.814 5.157 4.340 0.006 0.000 0.275 75 L C -0.416 176.440 176.870 -0.024 0.000 0.998 75 L CA -0.371 54.431 54.840 -0.063 0.000 0.820 75 L CB 1.719 43.712 42.059 -0.111 0.000 1.270 75 L HN 0.713 nan 8.230 nan 0.000 0.415 76 R N 1.936 122.421 120.500 -0.024 0.000 2.476 76 R HA 0.706 5.050 4.340 0.006 0.000 0.305 76 R C -0.458 175.837 176.300 -0.008 0.000 0.965 76 R CA -0.082 56.019 56.100 0.002 0.000 0.867 76 R CB 1.518 31.828 30.300 0.017 0.000 1.176 76 R HN 0.873 nan 8.270 nan 0.000 0.447 77 T N -0.031 114.523 114.554 -0.001 0.000 2.889 77 T HA 0.256 4.609 4.350 0.006 0.000 0.278 77 T C 1.133 175.829 174.700 -0.006 0.000 0.995 77 T CA -0.708 61.384 62.100 -0.014 0.000 0.966 77 T CB 0.622 69.480 68.868 -0.017 0.000 1.237 77 T HN 0.409 nan 8.240 nan 0.000 0.591 78 I N 1.346 121.905 120.570 -0.019 0.000 2.454 78 I HA -0.109 4.064 4.170 0.006 0.000 0.254 78 I C 2.245 178.361 176.117 -0.001 0.000 1.156 78 I CA 1.467 62.758 61.300 -0.015 0.000 1.433 78 I CB -0.621 37.359 38.000 -0.033 0.000 1.082 78 I HN 0.755 nan 8.210 nan 0.000 0.432 79 E N -0.313 119.885 120.200 -0.003 0.000 2.478 79 E HA -0.003 4.350 4.350 0.006 0.000 0.198 79 E C 1.656 178.265 176.600 0.015 0.000 1.046 79 E CA 0.921 57.321 56.400 0.000 0.000 0.870 79 E CB -0.519 29.178 29.700 -0.006 0.000 0.818 79 E HN 0.564 nan 8.360 nan 0.000 0.527 80 G N 0.889 109.710 108.800 0.036 0.000 3.575 80 G HA2 0.180 4.143 3.960 0.006 0.000 0.273 80 G HA3 0.180 4.143 3.960 0.006 0.000 0.273 80 G C 1.124 176.108 174.900 0.141 0.000 1.053 80 G CA -0.367 44.774 45.100 0.067 0.000 0.803 80 G HN 0.031 nan 8.290 nan 0.000 0.528 81 I N 1.271 121.915 120.570 0.125 0.000 2.617 81 I HA 0.126 4.299 4.170 0.006 0.000 0.256 81 I C 1.865 178.207 176.117 0.375 0.000 1.167 81 I CA 0.301 61.724 61.300 0.205 0.000 1.469 81 I CB -0.621 37.423 38.000 0.073 0.000 1.098 81 I HN 0.177 nan 8.210 nan 0.000 0.436 82 A N 0.853 123.780 122.820 0.178 0.000 2.287 82 A HA 0.663 4.987 4.320 0.006 0.000 0.273 82 A C 0.479 177.870 177.584 -0.321 0.000 1.091 82 A CA -0.104 51.963 52.037 0.049 0.000 0.817 82 A CB 0.331 19.305 19.000 -0.044 0.000 1.069 82 A HN 0.251 nan 8.150 nan 0.000 0.492 83 A N 0.956 123.219 122.820 -0.929 0.000 2.386 83 A HA 0.543 4.866 4.320 0.006 0.000 0.248 83 A C -1.442 175.767 177.584 -0.626 0.000 1.082 83 A CA -1.080 50.069 52.037 -1.480 0.000 0.789 83 A CB -0.447 17.438 19.000 -1.858 0.000 1.025 83 A HN 0.563 nan 8.150 nan 0.000 0.490 84 P HA -0.189 nan 4.420 nan 0.000 0.216 84 P C 0.598 177.782 177.300 -0.194 0.000 1.150 84 P CA 1.733 64.699 63.100 -0.224 0.000 0.843 84 P CB -0.023 31.591 31.700 -0.144 0.000 0.787 85 D N -2.245 118.022 120.400 -0.223 0.000 2.352 85 D HA 0.019 4.663 4.640 0.006 0.000 0.232 85 D C 1.349 177.554 176.300 -0.159 0.000 1.055 85 D CA 0.911 54.816 54.000 -0.159 0.000 0.891 85 D CB -0.514 40.205 40.800 -0.136 0.000 0.897 85 D HN 0.271 nan 8.370 nan 0.000 0.529 86 G N 1.307 109.987 108.800 -0.200 0.000 2.195 86 G HA2 -0.332 3.631 3.960 0.006 0.000 0.246 86 G HA3 -0.332 3.631 3.960 0.006 0.000 0.246 86 G C 0.449 175.254 174.900 -0.157 0.000 0.984 86 G CA -0.097 44.909 45.100 -0.156 0.000 0.633 86 G HN 0.419 nan 8.290 nan 0.000 0.525 87 R N 0.449 120.824 120.500 -0.208 0.000 2.585 87 R HA 0.394 4.737 4.340 0.006 0.000 0.275 87 R C 1.007 177.228 176.300 -0.132 0.000 1.018 87 R CA 0.049 56.052 56.100 -0.161 0.000 1.072 87 R CB 0.094 30.272 30.300 -0.203 0.000 0.953 87 R HN 0.344 nan 8.270 nan 0.000 0.419 88 L N 3.644 124.855 121.223 -0.020 0.000 2.397 88 L HA 0.122 4.465 4.340 0.006 0.000 0.271 88 L C 0.934 177.919 176.870 0.192 0.000 1.148 88 L CA -0.388 54.491 54.840 0.065 0.000 0.825 88 L CB 0.638 42.730 42.059 0.053 0.000 1.117 88 L HN 0.580 nan 8.230 nan 0.000 0.456 89 H N 4.720 123.903 119.070 0.188 0.000 2.790 89 H HA 0.044 4.603 4.556 0.006 0.000 0.358 89 H C -1.865 173.496 175.328 0.055 0.000 1.103 89 H CA -1.492 54.694 56.048 0.231 0.000 1.426 89 H CB 1.568 31.449 29.762 0.198 0.000 1.424 89 H HN 0.327 nan 8.280 nan 0.000 0.599 90 P HA -0.186 nan 4.420 nan 0.000 0.217 90 P C 1.634 179.016 177.300 0.136 0.000 1.148 90 P CA 0.922 64.054 63.100 0.053 0.000 0.834 90 P CB 0.300 31.926 31.700 -0.123 0.000 0.783 91 V N -0.722 119.376 119.914 0.306 0.000 2.453 91 V HA -0.234 3.890 4.120 0.006 0.000 0.247 91 V C 2.435 178.544 176.094 0.024 0.000 1.048 91 V CA 1.704 64.032 62.300 0.047 0.000 1.049 91 V CB -1.076 30.663 31.823 -0.140 0.000 0.672 91 V HN 0.179 nan 8.190 nan 0.000 0.457 92 Q N -0.463 119.369 119.800 0.054 0.000 2.050 92 Q HA -0.294 4.050 4.340 0.006 0.000 0.202 92 Q C 2.314 178.333 176.000 0.031 0.000 0.980 92 Q CA 1.947 57.771 55.803 0.035 0.000 0.840 92 Q CB -0.213 28.559 28.738 0.056 0.000 0.898 92 Q HN 0.568 nan 8.270 nan 0.000 0.424 93 Q N 0.700 120.529 119.800 0.049 0.000 2.079 93 Q HA -0.103 4.240 4.340 0.006 0.000 0.200 93 Q C 1.882 177.892 176.000 0.016 0.000 0.974 93 Q CA 1.669 57.486 55.803 0.022 0.000 0.840 93 Q CB -0.351 28.404 28.738 0.029 0.000 0.898 93 Q HN 0.356 nan 8.270 nan 0.000 0.430 94 A N 0.171 123.020 122.820 0.049 0.000 1.933 94 A HA -0.173 4.150 4.320 0.006 0.000 0.218 94 A C 2.017 179.652 177.584 0.085 0.000 1.175 94 A CA 1.745 53.842 52.037 0.100 0.000 0.628 94 A CB -0.544 18.510 19.000 0.089 0.000 0.814 94 A HN 0.447 nan 8.150 nan 0.000 0.444 95 M N -0.546 119.066 119.600 0.020 0.000 2.213 95 M HA -0.047 4.436 4.480 0.006 0.000 0.263 95 M C 2.083 178.353 176.300 -0.049 0.000 1.062 95 M CA 1.208 56.502 55.300 -0.010 0.000 1.105 95 M CB -1.025 31.562 32.600 -0.022 0.000 1.385 95 M HN 0.449 nan 8.290 nan 0.000 0.417 96 I N -0.047 120.484 120.570 -0.065 0.000 2.233 96 I HA -0.266 3.908 4.170 0.006 0.000 0.243 96 I C 1.801 177.762 176.117 -0.260 0.000 1.093 96 I CA 1.038 62.260 61.300 -0.130 0.000 1.380 96 I CB -0.594 37.351 38.000 -0.092 0.000 1.067 96 I HN 0.203 nan 8.210 nan 0.000 0.413 97 D N 0.001 120.271 120.400 -0.217 0.000 2.178 97 D HA -0.175 4.469 4.640 0.006 0.000 0.201 97 D C 1.727 177.695 176.300 -0.555 0.000 0.980 97 D CA 1.371 55.158 54.000 -0.355 0.000 0.842 97 D CB -0.294 40.332 40.800 -0.291 0.000 0.948 97 D HN 0.446 nan 8.370 nan 0.000 0.472 98 H N -0.285 118.664 119.070 -0.201 0.000 2.520 98 H HA 0.077 4.636 4.556 0.005 0.000 0.284 98 H C 0.024 175.343 175.328 -0.016 0.000 1.037 98 H CA 0.074 56.075 56.048 -0.078 0.000 1.168 98 H CB 0.160 29.903 29.762 -0.033 0.000 1.497 98 H HN 0.319 nan 8.280 nan 0.000 0.547 99 H N -1.043 118.039 119.070 0.020 0.000 2.862 99 H HA -0.119 4.440 4.556 0.005 0.000 0.290 99 H C 1.550 176.868 175.328 -0.016 0.000 1.211 99 H CA 0.636 56.682 56.048 -0.003 0.000 1.140 99 H CB -1.808 27.948 29.762 -0.010 0.000 1.341 99 H HN 0.546 nan 8.280 nan 0.000 0.392 100 G N 0.431 109.247 108.800 0.027 0.000 2.776 100 G HA2 0.098 4.062 3.960 0.006 0.000 0.209 100 G HA3 0.098 4.062 3.960 0.006 0.000 0.209 100 G C 0.754 175.613 174.900 -0.067 0.000 1.145 100 G CA 0.740 45.815 45.100 -0.042 0.000 0.791 100 G HN 0.585 nan 8.290 nan 0.000 0.530 101 S N -2.106 113.586 115.700 -0.014 0.000 2.570 101 S HA 0.641 5.114 4.470 0.006 0.000 0.286 101 S C -0.062 174.549 174.600 0.017 0.000 1.099 101 S CA -0.701 57.494 58.200 -0.009 0.000 0.913 101 S CB 2.630 65.834 63.200 0.006 0.000 1.085 101 S HN 0.144 nan 8.310 nan 0.000 0.480 102 Q N 0.130 119.938 119.800 0.013 0.000 2.274 102 Q HA 0.127 4.470 4.340 0.006 0.000 0.172 102 Q C 2.234 178.253 176.000 0.031 0.000 0.613 102 Q CA 0.691 56.504 55.803 0.018 0.000 0.789 102 Q CB -0.339 28.398 28.738 -0.003 0.000 1.125 102 Q HN 0.995 nan 8.270 nan 0.000 0.501 103 C N -0.398 118.926 119.300 0.039 0.000 2.446 103 C HA 0.383 4.847 4.460 0.006 0.000 0.279 103 C C 1.735 176.786 174.990 0.101 0.000 1.366 103 C CA 0.605 59.660 59.018 0.062 0.000 1.763 103 C CB -0.807 26.968 27.740 0.058 0.000 1.929 103 C HN 0.877 nan 8.230 nan 0.000 0.509 104 G N -0.337 108.525 108.800 0.103 0.000 2.258 104 G HA2 -0.346 3.617 3.960 0.006 0.000 0.233 104 G HA3 -0.346 3.617 3.960 0.006 0.000 0.233 104 G C 0.529 175.509 174.900 0.133 0.000 1.006 104 G CA 0.472 45.631 45.100 0.099 0.000 0.620 104 G HN 0.535 nan 8.290 nan 0.000 0.511 105 F N 1.872 121.844 119.950 0.036 0.000 2.269 105 F HA -0.005 4.523 4.527 0.001 0.000 0.301 105 F C 2.682 178.518 175.800 0.059 0.000 1.082 105 F CA 2.396 60.419 58.000 0.039 0.000 1.360 105 F CB 0.022 39.039 39.000 0.028 0.000 1.041 105 F HN 0.613 nan 8.300 nan 0.000 0.512 106 C N -2.215 117.223 119.300 0.231 0.000 2.906 106 C HA 0.263 4.727 4.460 0.006 0.000 0.274 106 C C 2.230 177.362 174.990 0.236 0.000 1.257 106 C CA 0.296 59.443 59.018 0.214 0.000 1.695 106 C CB -1.551 26.391 27.740 0.337 0.000 1.958 106 C HN 0.291 nan 8.230 nan 0.000 0.619 107 T N 3.077 117.718 114.554 0.145 0.000 2.708 107 T HA -0.050 4.304 4.350 0.006 0.000 0.266 107 T C -0.394 174.365 174.700 0.099 0.000 1.037 107 T CA 2.256 64.438 62.100 0.137 0.000 1.146 107 T CB -1.164 67.745 68.868 0.068 0.000 0.865 107 T HN 0.421 nan 8.240 nan 0.000 0.435 108 P HA -0.092 nan 4.420 nan 0.000 0.214 108 P C 1.770 179.062 177.300 -0.014 0.000 1.163 108 P CA 1.334 64.421 63.100 -0.022 0.000 0.889 108 P CB -0.490 31.160 31.700 -0.083 0.000 0.790 109 G N -1.838 106.939 108.800 -0.039 0.000 2.418 109 G HA2 -0.245 3.718 3.960 0.006 0.000 0.217 109 G HA3 -0.245 3.718 3.960 0.006 0.000 0.217 109 G C 1.397 176.235 174.900 -0.104 0.000 1.158 109 G CA 0.362 45.403 45.100 -0.098 0.000 0.771 109 G HN 0.172 nan 8.290 nan 0.000 0.545 110 F N 0.738 120.684 119.950 -0.007 0.000 2.046 110 F HA -0.073 4.457 4.527 0.004 0.000 0.297 110 F C 2.714 178.498 175.800 -0.028 0.000 1.123 110 F CA 0.766 58.767 58.000 0.002 0.000 1.199 110 F CB -0.053 38.956 39.000 0.016 0.000 0.972 110 F HN -0.014 nan 8.300 nan 0.000 0.474 111 I N -0.201 120.460 120.570 0.153 0.000 2.185 111 I HA -0.280 3.893 4.170 0.006 0.000 0.246 111 I C 2.355 178.455 176.117 -0.029 0.000 1.088 111 I CA 1.297 62.614 61.300 0.029 0.000 1.347 111 I CB -1.518 36.479 38.000 -0.006 0.000 1.041 111 I HN 0.014 nan 8.210 nan 0.000 0.415 112 V N 0.214 120.113 119.914 -0.025 0.000 2.307 112 V HA -0.217 3.906 4.120 0.006 0.000 0.245 112 V C 2.600 178.675 176.094 -0.031 0.000 1.045 112 V CA 1.815 64.088 62.300 -0.045 0.000 1.024 112 V CB -0.727 31.068 31.823 -0.046 0.000 0.651 112 V HN 0.347 nan 8.190 nan 0.000 0.449 113 S N -0.365 115.323 115.700 -0.021 0.000 2.365 113 S HA -0.273 4.200 4.470 0.006 0.000 0.225 113 S C 1.975 176.602 174.600 0.046 0.000 1.039 113 S CA 2.144 60.346 58.200 0.003 0.000 1.033 113 S CB -0.386 62.809 63.200 -0.008 0.000 0.887 113 S HN 0.462 nan 8.310 nan 0.000 0.447 114 M N 0.616 120.250 119.600 0.057 0.000 2.132 114 M HA -0.105 4.378 4.480 0.006 0.000 0.263 114 M C 2.424 178.743 176.300 0.032 0.000 1.065 114 M CA 1.411 56.751 55.300 0.067 0.000 1.122 114 M CB -0.444 32.180 32.600 0.041 0.000 1.365 114 M HN 0.414 nan 8.290 nan 0.000 0.411 115 A N 0.251 123.020 122.820 -0.085 0.000 1.873 115 A HA -0.059 4.264 4.320 0.006 0.000 0.215 115 A C 2.332 179.936 177.584 0.033 0.000 1.186 115 A CA 1.835 53.774 52.037 -0.163 0.000 0.616 115 A CB -1.022 17.774 19.000 -0.341 0.000 0.823 115 A HN 0.493 nan 8.150 nan 0.000 0.442 116 A N -0.073 122.760 122.820 0.021 0.000 1.908 116 A HA 0.077 4.401 4.320 0.006 0.000 0.218 116 A C 2.494 180.124 177.584 0.076 0.000 1.181 116 A CA 2.348 54.409 52.037 0.040 0.000 0.627 116 A CB -1.017 17.993 19.000 0.017 0.000 0.818 116 A HN 1.094 nan 8.150 nan 0.000 0.445 117 A N -1.629 121.256 122.820 0.108 0.000 1.898 117 A HA -0.198 4.126 4.320 0.006 0.000 0.216 117 A C 2.127 179.801 177.584 0.150 0.000 1.181 117 A CA 1.637 53.750 52.037 0.127 0.000 0.620 117 A CB -0.930 18.187 19.000 0.196 0.000 0.819 117 A HN 0.740 nan 8.150 nan 0.000 0.442 118 H N -0.305 118.822 119.070 0.095 0.000 2.387 118 H HA -0.179 4.381 4.556 0.006 0.000 0.299 118 H C 1.773 177.134 175.328 0.056 0.000 1.090 118 H CA 2.064 58.174 56.048 0.104 0.000 1.332 118 H CB -0.156 29.708 29.762 0.170 0.000 1.386 118 H HN 0.539 nan 8.280 nan 0.000 0.516 119 D N -0.018 120.474 120.400 0.153 0.000 2.218 119 D HA -0.101 4.542 4.640 0.006 0.000 0.204 119 D C 1.714 178.004 176.300 -0.017 0.000 0.976 119 D CA 0.939 54.974 54.000 0.057 0.000 0.853 119 D CB 0.054 40.885 40.800 0.051 0.000 0.939 119 D HN 0.276 nan 8.370 nan 0.000 0.481 120 R N -0.390 120.101 120.500 -0.016 0.000 2.472 120 R HA 0.084 4.427 4.340 0.006 0.000 0.279 120 R C -0.152 176.114 176.300 -0.056 0.000 0.953 120 R CA 0.146 56.226 56.100 -0.033 0.000 1.088 120 R CB 0.564 30.853 30.300 -0.020 0.000 1.197 120 R HN 0.011 nan 8.270 nan 0.000 0.536 121 D N 1.777 122.125 120.400 -0.086 0.000 2.772 121 D HA -0.172 4.471 4.640 0.006 0.000 0.233 121 D C -0.749 175.508 176.300 -0.072 0.000 1.143 121 D CA 0.776 54.712 54.000 -0.107 0.000 0.700 121 D CB -0.165 40.569 40.800 -0.110 0.000 1.076 121 D HN 0.154 nan 8.370 nan 0.000 0.430 122 R N 0.344 120.816 120.500 -0.046 0.000 2.410 122 R HA 0.306 4.649 4.340 0.006 0.000 0.288 122 R C 1.396 177.601 176.300 -0.158 0.000 1.051 122 R CA -0.232 55.819 56.100 -0.081 0.000 1.021 122 R CB 0.950 31.219 30.300 -0.052 0.000 1.032 122 R HN 0.164 nan 8.270 nan 0.000 0.481 123 K N 0.743 120.948 120.400 -0.325 0.000 2.477 123 K HA 0.039 4.362 4.320 0.006 0.000 0.208 123 K C -0.376 175.659 176.600 -0.943 0.000 1.117 123 K CA -0.039 55.796 56.287 -0.752 0.000 1.039 123 K CB 0.819 33.078 32.500 -0.402 0.000 0.937 123 K HN 0.533 nan 8.250 nan 0.000 0.570 124 D N 1.318 121.427 120.400 -0.485 0.000 2.600 124 D HA -0.033 4.610 4.640 0.006 0.000 0.226 124 D C 0.539 176.718 176.300 -0.202 0.000 1.119 124 D CA -0.203 53.618 54.000 -0.299 0.000 1.051 124 D CB -0.405 40.307 40.800 -0.146 0.000 1.106 124 D HN 0.171 nan 8.370 nan 0.000 0.491 125 Y N 0.832 121.138 120.300 0.011 0.000 2.097 125 Y HA -0.252 4.302 4.550 0.006 0.000 0.282 125 Y C 2.054 177.965 175.900 0.019 0.000 1.152 125 Y CA 1.039 59.154 58.100 0.025 0.000 1.136 125 Y CB -0.118 38.360 38.460 0.029 0.000 0.975 125 Y HN 0.177 nan 8.280 nan 0.000 0.498 126 D N 0.265 120.747 120.400 0.137 0.000 2.133 126 D HA -0.197 4.447 4.640 0.006 0.000 0.192 126 D C 1.528 177.853 176.300 0.042 0.000 1.001 126 D CA 1.834 55.868 54.000 0.057 0.000 0.844 126 D CB -0.404 40.406 40.800 0.018 0.000 0.944 126 D HN 0.451 nan 8.370 nan 0.000 0.447 127 D N -0.254 120.164 120.400 0.029 0.000 2.194 127 D HA -0.064 4.580 4.640 0.006 0.000 0.204 127 D C 2.158 178.482 176.300 0.040 0.000 0.964 127 D CA 0.099 54.113 54.000 0.024 0.000 0.846 127 D CB -0.091 40.712 40.800 0.005 0.000 0.962 127 D HN 0.107 nan 8.370 nan 0.000 0.490 128 L N 0.226 121.487 121.223 0.063 0.000 2.217 128 L HA 0.003 4.346 4.340 0.006 0.000 0.211 128 L C 1.988 178.911 176.870 0.088 0.000 1.107 128 L CA 1.179 56.068 54.840 0.080 0.000 0.783 128 L CB -0.404 41.735 42.059 0.133 0.000 0.919 128 L HN 0.031 nan 8.230 nan 0.000 0.442 129 L N -2.056 119.239 121.223 0.120 0.000 2.693 129 L HA 0.243 4.587 4.340 0.006 0.000 0.235 129 L C 2.240 179.141 176.870 0.052 0.000 1.127 129 L CA 0.274 55.184 54.840 0.117 0.000 0.914 129 L CB -0.438 41.804 42.059 0.306 0.000 1.193 129 L HN 0.069 nan 8.230 nan 0.000 0.502 130 A N 1.021 123.859 122.820 0.029 0.000 1.927 130 A HA -0.195 4.129 4.320 0.006 0.000 0.220 130 A C 2.071 179.655 177.584 -0.001 0.000 1.185 130 A CA 2.015 54.055 52.037 0.005 0.000 0.639 130 A CB -0.913 18.097 19.000 0.017 0.000 0.820 130 A HN 0.445 nan 8.150 nan 0.000 0.451 131 G N -0.990 107.798 108.800 -0.020 0.000 3.327 131 G HA2 0.297 4.260 3.960 0.006 0.000 0.240 131 G HA3 0.297 4.260 3.960 0.006 0.000 0.240 131 G C -0.174 174.665 174.900 -0.102 0.000 1.222 131 G CA -0.175 44.903 45.100 -0.038 0.000 0.871 131 G HN 0.515 nan 8.290 nan 0.000 0.525 132 N N 0.055 118.657 118.700 -0.163 0.000 2.483 132 N HA 0.488 5.231 4.740 0.006 0.000 0.267 132 N C -0.743 174.747 175.510 -0.032 0.000 0.998 132 N CA -0.424 52.387 53.050 -0.398 0.000 0.918 132 N CB 2.239 39.960 38.487 -1.277 0.000 1.215 132 N HN -0.030 nan 8.380 nan 0.000 0.500 133 L N 1.077 122.356 121.223 0.093 0.000 2.325 133 L HA 0.617 4.961 4.340 0.006 0.000 0.279 133 L C -0.322 176.770 176.870 0.369 0.000 1.054 133 L CA -0.866 54.156 54.840 0.304 0.000 0.804 133 L CB 1.318 43.493 42.059 0.193 0.000 1.200 133 L HN 0.516 nan 8.230 nan 0.000 0.436 134 C N 2.835 122.342 119.300 0.345 0.000 2.431 134 C HA 0.463 4.926 4.460 0.006 0.000 0.321 134 C C 0.981 175.905 174.990 -0.110 0.000 1.202 134 C CA -0.665 58.416 59.018 0.105 0.000 1.398 134 C CB 1.464 29.205 27.740 0.000 0.000 2.047 134 C HN 0.975 nan 8.230 nan 0.000 0.465 135 R N 2.643 123.122 120.500 -0.035 0.000 2.280 135 R HA 0.230 4.574 4.340 0.006 0.000 0.195 135 R C 1.299 177.544 176.300 -0.092 0.000 0.935 135 R CA 1.508 57.575 56.100 -0.054 0.000 1.033 135 R CB -0.594 29.701 30.300 -0.009 0.000 0.964 135 R HN 0.875 nan 8.270 nan 0.000 0.489 136 C N -1.902 117.334 119.300 -0.105 0.000 2.558 136 C HA 0.210 4.674 4.460 0.006 0.000 0.288 136 C C 2.127 177.042 174.990 -0.124 0.000 1.338 136 C CA 0.597 59.561 59.018 -0.090 0.000 1.760 136 C CB 0.033 27.744 27.740 -0.049 0.000 2.159 136 C HN 0.619 nan 8.230 nan 0.000 0.518 137 T N -2.760 111.675 114.554 -0.199 0.000 3.014 137 T HA 0.389 4.743 4.350 0.006 0.000 0.250 137 T C 1.652 176.247 174.700 -0.174 0.000 1.060 137 T CA 1.330 63.329 62.100 -0.168 0.000 1.040 137 T CB 0.066 68.828 68.868 -0.176 0.000 0.971 137 T HN 0.906 nan 8.240 nan 0.000 0.497 138 G N 0.619 109.246 108.800 -0.287 0.000 2.199 138 G HA2 -0.354 3.609 3.960 0.006 0.000 0.254 138 G HA3 -0.354 3.609 3.960 0.006 0.000 0.254 138 G C 0.640 175.551 174.900 0.018 0.000 0.982 138 G CA 0.430 45.451 45.100 -0.132 0.000 0.632 138 G HN 0.636 nan 8.290 nan 0.000 0.529 139 Y N -2.398 117.878 120.300 -0.040 0.000 3.006 139 Y HA -0.351 4.202 4.550 0.006 0.000 0.465 139 Y C 2.845 178.705 175.900 -0.067 0.000 1.308 139 Y CA 2.308 60.370 58.100 -0.064 0.000 2.396 139 Y CB -1.910 36.550 38.460 -0.000 0.000 0.909 139 Y HN 1.248 nan 8.280 nan 0.000 0.496 140 A N 0.772 123.663 122.820 0.119 0.000 1.881 140 A HA -0.265 4.058 4.320 0.006 0.000 0.219 140 A C 0.084 177.675 177.584 0.012 0.000 1.215 140 A CA 2.731 54.802 52.037 0.057 0.000 0.648 140 A CB -1.903 17.125 19.000 0.046 0.000 0.832 140 A HN 0.523 nan 8.150 nan 0.000 0.455 141 P HA -0.105 nan 4.420 nan 0.000 0.218 141 P C 1.504 178.774 177.300 -0.051 0.000 1.149 141 P CA 1.210 64.316 63.100 0.011 0.000 0.817 141 P CB -0.180 31.544 31.700 0.040 0.000 0.785 142 I N -0.557 119.953 120.570 -0.101 0.000 2.394 142 I HA -0.181 3.992 4.170 0.006 0.000 0.251 142 I C 2.686 178.701 176.117 -0.172 0.000 1.136 142 I CA 0.863 62.054 61.300 -0.182 0.000 1.425 142 I CB -0.454 37.345 38.000 -0.335 0.000 1.079 142 I HN -0.094 nan 8.210 nan 0.000 0.425 143 L N 0.520 121.673 121.223 -0.118 0.000 2.027 143 L HA -0.199 4.145 4.340 0.006 0.000 0.206 143 L C 2.823 179.578 176.870 -0.191 0.000 1.074 143 L CA 1.413 56.167 54.840 -0.142 0.000 0.745 143 L CB -0.249 41.782 42.059 -0.046 0.000 0.898 143 L HN 0.159 nan 8.230 nan 0.000 0.433 144 R N -0.378 120.013 120.500 -0.180 0.000 2.103 144 R HA -0.207 4.136 4.340 0.006 0.000 0.242 144 R C 2.296 178.314 176.300 -0.470 0.000 1.142 144 R CA 1.524 57.434 56.100 -0.316 0.000 0.960 144 R CB -0.542 29.561 30.300 -0.329 0.000 0.858 144 R HN 0.471 nan 8.270 nan 0.000 0.439 145 A N 1.002 123.616 122.820 -0.343 0.000 1.940 145 A HA -0.143 4.180 4.320 0.006 0.000 0.219 145 A C 2.339 179.796 177.584 -0.212 0.000 1.176 145 A CA 1.775 53.669 52.037 -0.239 0.000 0.631 145 A CB -0.618 18.328 19.000 -0.089 0.000 0.814 145 A HN 0.432 nan 8.150 nan 0.000 0.446 146 A N -0.428 122.214 122.820 -0.297 0.000 1.930 146 A HA -0.119 4.205 4.320 0.006 0.000 0.217 146 A C 1.906 179.349 177.584 -0.234 0.000 1.175 146 A CA 1.594 53.392 52.037 -0.398 0.000 0.627 146 A CB -0.465 17.931 19.000 -1.007 0.000 0.815 146 A HN 0.615 nan 8.150 nan 0.000 0.443 147 E N -0.210 119.871 120.200 -0.198 0.000 2.051 147 E HA -0.121 4.233 4.350 0.006 0.000 0.192 147 E C 2.257 178.848 176.600 -0.015 0.000 0.991 147 E CA 1.094 57.472 56.400 -0.036 0.000 0.799 147 E CB -0.278 29.398 29.700 -0.039 0.000 0.748 147 E HN 0.607 nan 8.360 nan 0.000 0.449 148 A N 0.841 123.611 122.820 -0.084 0.000 2.019 148 A HA -0.047 4.276 4.320 0.006 0.000 0.219 148 A C 2.207 179.821 177.584 0.050 0.000 1.164 148 A CA 1.568 53.596 52.037 -0.014 0.000 0.644 148 A CB -0.318 18.669 19.000 -0.022 0.000 0.805 148 A HN 0.285 nan 8.150 nan 0.000 0.449 149 A N -0.875 121.978 122.820 0.055 0.000 2.147 149 A HA 0.503 4.827 4.320 0.006 0.000 0.211 149 A C 2.225 179.946 177.584 0.228 0.000 1.160 149 A CA 1.103 53.206 52.037 0.111 0.000 0.781 149 A CB -0.551 18.493 19.000 0.072 0.000 0.842 149 A HN 0.858 nan 8.150 nan 0.000 0.475 150 A N 0.080 123.022 122.820 0.203 0.000 1.972 150 A HA 0.147 4.471 4.320 0.006 0.000 0.219 150 A C 1.843 179.500 177.584 0.122 0.000 1.169 150 A CA 1.371 53.529 52.037 0.201 0.000 0.635 150 A CB -0.923 18.184 19.000 0.179 0.000 0.810 150 A HN 0.797 nan 8.150 nan 0.000 0.446 151 G N 0.288 109.152 108.800 0.106 0.000 3.455 151 G HA2 0.437 4.400 3.960 0.006 0.000 0.250 151 G HA3 0.437 4.400 3.960 0.006 0.000 0.250 151 G C -0.328 174.626 174.900 0.089 0.000 1.071 151 G CA -0.194 44.950 45.100 0.073 0.000 1.812 151 G HN 0.298 nan 8.290 nan 0.000 0.643 152 E N 0.992 121.276 120.200 0.139 0.000 2.304 152 E HA 0.245 4.599 4.350 0.006 0.000 0.277 152 E C -2.733 173.953 176.600 0.143 0.000 0.898 152 E CA -1.720 54.762 56.400 0.137 0.000 0.764 152 E CB 2.733 32.516 29.700 0.139 0.000 1.216 152 E HN 0.039 nan 8.360 nan 0.000 0.419 153 P HA 0.078 nan 4.420 nan 0.000 0.264 153 P C -2.428 174.908 177.300 0.060 0.000 1.183 153 P CA -0.878 62.239 63.100 0.027 0.000 0.763 153 P CB -0.499 31.206 31.700 0.009 0.000 0.807 154 P HA 0.037 nan 4.420 nan 0.000 0.268 154 P C -0.226 176.945 177.300 -0.216 0.000 1.208 154 P CA 0.082 63.198 63.100 0.026 0.000 0.777 154 P CB 0.241 31.902 31.700 -0.065 0.000 0.875 155 A N 2.081 124.601 122.820 -0.501 0.000 2.491 155 A HA 0.093 4.416 4.320 0.006 0.000 0.261 155 A C 1.063 178.183 177.584 -0.774 0.000 1.101 155 A CA -0.028 51.357 52.037 -1.086 0.000 0.772 155 A CB -0.611 17.299 19.000 -1.817 0.000 1.043 155 A HN 0.686 nan 8.150 nan 0.000 0.501 156 D N 1.799 121.933 120.400 -0.444 0.000 2.117 156 D HA -0.262 4.381 4.640 0.006 0.000 0.197 156 D C 1.332 177.587 176.300 -0.076 0.000 0.987 156 D CA 1.574 55.494 54.000 -0.134 0.000 0.829 156 D CB -0.475 40.355 40.800 0.050 0.000 0.961 156 D HN 0.851 nan 8.370 nan 0.000 0.460 157 W N 0.790 122.100 121.300 0.016 0.000 2.421 157 W HA 0.102 4.766 4.660 0.006 0.000 0.270 157 W C 1.448 177.988 176.519 0.035 0.000 1.233 157 W CA 0.021 57.380 57.345 0.023 0.000 1.226 157 W CB -0.475 28.997 29.460 0.020 0.000 1.121 157 W HN -0.035 nan 8.180 nan 0.000 0.579 158 L N 0.896 121.877 121.223 -0.403 0.000 2.209 158 L HA -0.079 4.265 4.340 0.006 0.000 0.207 158 L C 2.716 179.537 176.870 -0.082 0.000 1.094 158 L CA 1.202 55.918 54.840 -0.206 0.000 0.790 158 L CB -0.466 41.406 42.059 -0.313 0.000 0.932 158 L HN 0.155 nan 8.230 nan 0.000 0.447 159 Q N -0.259 119.484 119.800 -0.096 0.000 2.311 159 Q HA -0.008 4.336 4.340 0.006 0.000 0.203 159 Q C 2.203 178.208 176.000 0.008 0.000 0.954 159 Q CA 0.955 56.735 55.803 -0.038 0.000 0.885 159 Q CB -0.213 28.497 28.738 -0.048 0.000 0.963 159 Q HN 0.418 nan 8.270 nan 0.000 0.471 160 A N 1.794 124.632 122.820 0.031 0.000 2.125 160 A HA -0.199 4.125 4.320 0.006 0.000 0.219 160 A C 1.219 178.847 177.584 0.073 0.000 1.156 160 A CA 1.462 53.535 52.037 0.060 0.000 0.671 160 A CB -0.280 18.770 19.000 0.084 0.000 0.794 160 A HN 0.185 nan 8.150 nan 0.000 0.459 161 D N 0.171 120.611 120.400 0.066 0.000 2.264 161 D HA 0.017 4.661 4.640 0.006 0.000 0.208 161 D C 2.109 178.472 176.300 0.106 0.000 0.966 161 D CA 1.033 55.080 54.000 0.077 0.000 0.864 161 D CB -0.308 40.516 40.800 0.041 0.000 0.933 161 D HN 0.448 nan 8.370 nan 0.000 0.499 162 A N 1.296 124.161 122.820 0.076 0.000 1.927 162 A HA -0.186 4.138 4.320 0.006 0.000 0.220 162 A C 2.088 179.732 177.584 0.099 0.000 1.185 162 A CA 1.914 53.995 52.037 0.074 0.000 0.639 162 A CB -0.791 18.235 19.000 0.042 0.000 0.820 162 A HN 0.240 nan 8.150 nan 0.000 0.451 163 A N -1.738 121.140 122.820 0.097 0.000 2.176 163 A HA 0.356 4.679 4.320 0.006 0.000 0.214 163 A C 0.336 177.998 177.584 0.130 0.000 1.327 163 A CA -0.004 52.085 52.037 0.087 0.000 1.015 163 A CB -1.017 18.024 19.000 0.069 0.000 0.818 163 A HN 0.529 nan 8.150 nan 0.000 0.500 164 F N -1.105 118.855 119.950 0.018 0.000 2.425 164 F HA 0.447 4.978 4.527 0.007 0.000 0.331 164 F C 1.232 177.042 175.800 0.017 0.000 1.085 164 F CA 0.385 58.397 58.000 0.020 0.000 1.028 164 F CB 1.292 40.310 39.000 0.031 0.000 1.177 164 F HN 0.094 nan 8.300 nan 0.000 0.487 165 T N 4.139 117.923 114.554 -1.284 0.000 4.252 165 T HA -0.183 4.171 4.350 0.006 0.000 0.331 165 T C -0.666 173.819 174.700 -0.358 0.000 0.771 165 T CA 1.450 63.007 62.100 -0.904 0.000 1.939 165 T CB -1.516 66.916 68.868 -0.726 0.000 1.907 165 T HN 0.535 nan 8.240 nan 0.000 0.892 180 A N -0.266 122.617 122.820 0.105 0.000 2.573 180 A HA 0.532 4.856 4.320 0.006 0.000 0.299 180 A C -1.992 175.647 177.584 0.091 0.000 1.060 180 A CA -0.491 51.608 52.037 0.104 0.000 0.736 180 A CB 0.495 19.602 19.000 0.178 0.000 1.280 180 A HN 0.188 nan 8.150 nan 0.000 0.401 181 F N 2.386 122.186 119.950 -0.250 0.000 2.410 181 F HA 0.673 5.203 4.527 0.006 0.000 0.348 181 F C -0.630 174.977 175.800 -0.321 0.000 1.106 181 F CA -1.106 56.623 58.000 -0.450 0.000 1.163 181 F CB 1.120 39.434 39.000 -1.144 0.000 1.129 181 F HN 0.295 nan 8.300 nan 0.000 0.516 182 L N 8.859 129.624 121.223 -0.762 0.000 2.502 182 L HA 0.370 4.713 4.340 0.006 0.000 0.247 182 L C -2.110 174.265 176.870 -0.825 0.000 1.180 182 L CA -1.696 52.770 54.840 -0.624 0.000 0.956 182 L CB 0.364 42.253 42.059 -0.284 0.000 1.282 182 L HN 0.443 nan 8.230 nan 0.000 0.470 183 P HA 0.066 nan 4.420 nan 0.000 0.269 183 P C -0.096 177.026 177.300 -0.297 0.000 1.209 183 P CA 0.010 62.673 63.100 -0.729 0.000 0.776 183 P CB 1.423 32.770 31.700 -0.588 0.000 0.876 184 E N 0.177 120.289 120.200 -0.147 0.000 2.389 184 E HA 0.053 4.407 4.350 0.006 0.000 0.199 184 E C 0.653 177.236 176.600 -0.029 0.000 0.978 184 E CA 0.737 57.096 56.400 -0.069 0.000 0.912 184 E CB 0.468 30.140 29.700 -0.046 0.000 0.907 184 E HN 0.623 nan 8.360 nan 0.000 0.494 185 T N -2.566 111.982 114.554 -0.011 0.000 2.906 185 T HA 0.337 4.690 4.350 0.006 0.000 0.295 185 T C 0.928 175.656 174.700 0.047 0.000 1.075 185 T CA -0.655 61.460 62.100 0.025 0.000 1.005 185 T CB 1.896 70.793 68.868 0.048 0.000 1.136 185 T HN -0.278 nan 8.240 nan 0.000 0.498 186 S N 0.748 116.494 115.700 0.076 0.000 2.419 186 S HA -0.095 4.378 4.470 0.006 0.000 0.233 186 S C 1.286 176.001 174.600 0.192 0.000 1.016 186 S CA 1.255 59.540 58.200 0.141 0.000 0.974 186 S CB -0.453 62.855 63.200 0.180 0.000 0.786 186 S HN 0.781 nan 8.310 nan 0.000 0.492 187 D N 1.867 122.357 120.400 0.151 0.000 2.103 187 D HA 0.094 4.737 4.640 0.006 0.000 0.199 187 D C 2.204 178.619 176.300 0.192 0.000 0.978 187 D CA 1.179 55.277 54.000 0.163 0.000 0.829 187 D CB -0.553 40.318 40.800 0.118 0.000 0.981 187 D HN 0.361 nan 8.370 nan 0.000 0.464 188 A N 0.694 123.621 122.820 0.178 0.000 1.908 188 A HA -0.146 4.178 4.320 0.006 0.000 0.218 188 A C 2.111 179.903 177.584 0.347 0.000 1.181 188 A CA 1.180 53.364 52.037 0.244 0.000 0.627 188 A CB -0.772 18.362 19.000 0.223 0.000 0.818 188 A HN 0.260 nan 8.150 nan 0.000 0.445 189 L N -0.101 121.272 121.223 0.251 0.000 1.961 189 L HA -0.078 4.266 4.340 0.006 0.000 0.210 189 L C 2.688 179.768 176.870 0.350 0.000 1.072 189 L CA 2.550 57.535 54.840 0.241 0.000 0.749 189 L CB -1.105 40.904 42.059 -0.083 0.000 0.889 189 L HN 0.348 nan 8.230 nan 0.000 0.432 190 A N -0.478 122.560 122.820 0.363 0.000 1.903 190 A HA -0.325 3.998 4.320 0.006 0.000 0.219 190 A C 1.981 179.799 177.584 0.390 0.000 1.191 190 A CA 2.310 54.664 52.037 0.529 0.000 0.638 190 A CB -1.259 18.029 19.000 0.480 0.000 0.823 190 A HN 0.641 nan 8.150 nan 0.000 0.451 191 D N -1.603 118.984 120.400 0.312 0.000 2.120 191 D HA -0.213 4.430 4.640 0.006 0.000 0.191 191 D C 1.573 178.037 176.300 0.274 0.000 0.994 191 D CA 1.621 55.765 54.000 0.241 0.000 0.838 191 D CB -0.700 40.225 40.800 0.208 0.000 0.976 191 D HN 0.750 nan 8.370 nan 0.000 0.447 192 W N 0.258 121.636 121.300 0.130 0.000 2.338 192 W HA -0.309 4.354 4.660 0.006 0.000 0.304 192 W C 2.307 179.007 176.519 0.303 0.000 1.212 192 W CA 1.357 58.769 57.345 0.111 0.000 1.264 192 W CB -0.468 28.874 29.460 -0.197 0.000 1.142 192 W HN 0.011 nan 8.180 nan 0.000 0.512 193 Y N 0.575 121.126 120.300 0.419 0.000 2.181 193 Y HA -0.243 4.310 4.550 0.006 0.000 0.288 193 Y C 2.286 178.198 175.900 0.020 0.000 1.146 193 Y CA 1.809 60.033 58.100 0.206 0.000 1.164 193 Y CB -1.327 37.313 38.460 0.300 0.000 0.982 193 Y HN 0.034 nan 8.280 nan 0.000 0.515 194 L N 0.519 121.798 121.223 0.093 0.000 2.129 194 L HA -0.184 4.160 4.340 0.006 0.000 0.212 194 L C 2.275 179.031 176.870 -0.189 0.000 1.087 194 L CA 2.292 57.085 54.840 -0.078 0.000 0.757 194 L CB -1.307 40.761 42.059 0.014 0.000 0.896 194 L HN 0.253 nan 8.230 nan 0.000 0.434 195 A N -2.283 120.386 122.820 -0.253 0.000 2.021 195 A HA -0.014 4.309 4.320 0.006 0.000 0.216 195 A C 0.768 177.906 177.584 -0.744 0.000 1.163 195 A CA 0.524 52.266 52.037 -0.493 0.000 0.676 195 A CB -0.409 18.237 19.000 -0.590 0.000 0.818 195 A HN 0.641 nan 8.150 nan 0.000 0.453 196 H N -0.303 118.460 119.070 -0.513 0.000 2.418 196 H HA 0.189 4.749 4.556 0.006 0.000 0.238 196 H C -2.074 173.097 175.328 -0.261 0.000 1.403 196 H CA -1.652 54.111 56.048 -0.475 0.000 1.419 196 H CB 0.662 29.926 29.762 -0.829 0.000 1.463 196 H HN 0.342 nan 8.280 nan 0.000 0.515 197 P HA -0.175 nan 4.420 nan 0.000 0.218 197 P C 1.191 178.501 177.300 0.018 0.000 1.148 197 P CA 1.130 64.083 63.100 -0.245 0.000 0.822 197 P CB 0.658 32.239 31.700 -0.198 0.000 0.784 198 E N -0.337 119.894 120.200 0.051 0.000 2.489 198 E HA 0.229 4.582 4.350 0.006 0.000 0.193 198 E C 0.795 177.497 176.600 0.170 0.000 1.057 198 E CA -0.236 56.225 56.400 0.102 0.000 0.866 198 E CB -0.587 29.142 29.700 0.048 0.000 0.916 198 E HN 0.155 nan 8.360 nan 0.000 0.500 199 A N -0.174 122.780 122.820 0.223 0.000 2.521 199 A HA 0.109 4.432 4.320 0.006 0.000 0.237 199 A C 0.278 177.998 177.584 0.227 0.000 1.087 199 A CA 0.435 52.614 52.037 0.236 0.000 0.777 199 A CB 0.197 19.377 19.000 0.301 0.000 1.035 199 A HN 0.146 nan 8.150 nan 0.000 0.510 200 T N 2.206 116.860 114.554 0.166 0.000 2.770 200 T HA 0.475 4.829 4.350 0.006 0.000 0.297 200 T C -0.203 174.488 174.700 -0.014 0.000 0.997 200 T CA -0.095 62.074 62.100 0.114 0.000 0.949 200 T CB 0.082 69.030 68.868 0.133 0.000 0.941 200 T HN 0.411 nan 8.240 nan 0.000 0.457 201 L N 5.047 126.234 121.223 -0.060 0.000 2.281 201 L HA 0.528 4.871 4.340 0.006 0.000 0.285 201 L C -0.106 176.655 176.870 -0.181 0.000 1.074 201 L CA -0.531 54.202 54.840 -0.178 0.000 0.817 201 L CB 0.575 42.494 42.059 -0.233 0.000 1.168 201 L HN 0.498 nan 8.230 nan 0.000 0.434 202 I N 2.652 123.063 120.570 -0.265 0.000 2.389 202 I HA 0.420 4.594 4.170 0.006 0.000 0.288 202 I C 0.512 176.574 176.117 -0.092 0.000 0.999 202 I CA -0.139 61.034 61.300 -0.211 0.000 1.129 202 I CB 1.845 39.638 38.000 -0.345 0.000 1.288 202 I HN 0.767 nan 8.210 nan 0.000 0.444 203 A N 4.973 127.755 122.820 -0.063 0.000 2.940 203 A HA 0.482 4.805 4.320 0.006 0.000 0.210 203 A C 1.857 179.426 177.584 -0.025 0.000 2.267 203 A CA 0.768 52.780 52.037 -0.041 0.000 1.544 203 A CB -1.226 17.746 19.000 -0.046 0.000 1.180 203 A HN 0.701 nan 8.150 nan 0.000 0.403 204 G N -1.567 107.210 108.800 -0.037 0.000 2.408 204 G HA2 0.278 4.241 3.960 0.006 0.000 0.217 204 G HA3 0.278 4.241 3.960 0.006 0.000 0.217 204 G C 1.370 176.247 174.900 -0.039 0.000 1.150 204 G CA 1.392 46.468 45.100 -0.039 0.000 0.776 204 G HN 2.067 nan 8.290 nan 0.000 0.542 205 G N -0.942 107.823 108.800 -0.059 0.000 2.176 205 G HA2 -0.332 3.632 3.960 0.006 0.000 0.253 205 G HA3 -0.332 3.632 3.960 0.006 0.000 0.253 205 G C 1.430 176.260 174.900 -0.117 0.000 0.979 205 G CA 1.472 46.518 45.100 -0.090 0.000 0.641 205 G HN 1.282 nan 8.290 nan 0.000 0.530 206 T N -2.595 111.913 114.554 -0.076 0.000 2.962 206 T HA 0.059 4.412 4.350 0.006 0.000 0.270 206 T C 1.522 176.173 174.700 -0.082 0.000 1.088 206 T CA 1.820 63.886 62.100 -0.056 0.000 1.127 206 T CB 0.026 68.894 68.868 0.001 0.000 0.883 206 T HN 0.288 nan 8.240 nan 0.000 0.493 207 D N 0.513 120.834 120.400 -0.131 0.000 2.324 207 D HA 0.140 4.784 4.640 0.006 0.000 0.212 207 D C 2.167 178.155 176.300 -0.521 0.000 0.984 207 D CA 0.404 54.305 54.000 -0.165 0.000 0.885 207 D CB 0.394 41.169 40.800 -0.042 0.000 0.996 207 D HN 0.300 nan 8.370 nan 0.000 0.505 208 V N 1.791 121.284 119.914 -0.702 0.000 2.591 208 V HA -0.165 3.959 4.120 0.006 0.000 0.249 208 V C 2.519 178.199 176.094 -0.690 0.000 1.053 208 V CA 1.668 63.222 62.300 -1.243 0.000 1.068 208 V CB -0.392 30.921 31.823 -0.849 0.000 0.689 208 V HN 0.188 nan 8.190 nan 0.000 0.462 209 S N 0.561 116.061 115.700 -0.333 0.000 2.442 209 S HA -0.059 4.415 4.470 0.006 0.000 0.236 209 S C 1.835 176.395 174.600 -0.066 0.000 1.007 209 S CA 1.044 59.158 58.200 -0.144 0.000 0.965 209 S CB -0.513 62.643 63.200 -0.074 0.000 0.773 209 S HN 0.525 nan 8.310 nan 0.000 0.504 210 L N -0.718 120.457 121.223 -0.080 0.000 2.362 210 L HA -0.006 4.338 4.340 0.006 0.000 0.219 210 L C 2.195 179.208 176.870 0.238 0.000 1.134 210 L CA 0.833 55.712 54.840 0.066 0.000 0.807 210 L CB -0.845 41.270 42.059 0.092 0.000 0.927 210 L HN 0.430 nan 8.230 nan 0.000 0.447 211 W N -0.203 121.114 121.300 0.029 0.000 2.436 211 W HA -0.041 4.622 4.660 0.005 0.000 0.284 211 W C 2.467 179.001 176.519 0.026 0.000 1.225 211 W CA 0.789 58.150 57.345 0.026 0.000 1.271 211 W CB -1.148 28.328 29.460 0.026 0.000 1.114 211 W HN 0.064 nan 8.180 nan 0.000 0.559 212 V N 0.442 120.492 119.914 0.227 0.000 2.599 212 V HA -0.107 4.016 4.120 0.006 0.000 0.245 212 V C 2.178 178.333 176.094 0.101 0.000 1.046 212 V CA 2.630 65.017 62.300 0.144 0.000 1.065 212 V CB -0.557 31.329 31.823 0.105 0.000 0.703 212 V HN 0.150 nan 8.190 nan 0.000 0.464 213 T N -2.423 112.182 114.554 0.084 0.000 2.942 213 T HA 0.011 4.364 4.350 0.006 0.000 0.265 213 T C 1.861 176.602 174.700 0.069 0.000 1.062 213 T CA 1.171 63.310 62.100 0.064 0.000 1.139 213 T CB -0.155 68.740 68.868 0.046 0.000 0.883 213 T HN 0.489 nan 8.240 nan 0.000 0.468 214 K N 0.797 121.250 120.400 0.088 0.000 2.306 214 K HA 0.462 4.786 4.320 0.006 0.000 0.200 214 K C 2.490 179.139 176.600 0.080 0.000 1.083 214 K CA 0.830 57.165 56.287 0.079 0.000 0.959 214 K CB -0.211 32.336 32.500 0.079 0.000 0.994 214 K HN 0.363 nan 8.250 nan 0.000 0.492 215 A N 1.456 124.341 122.820 0.108 0.000 2.208 215 A HA 0.132 4.456 4.320 0.006 0.000 0.209 215 A C 0.979 178.607 177.584 0.072 0.000 1.161 215 A CA 0.176 52.263 52.037 0.083 0.000 0.782 215 A CB -0.471 18.582 19.000 0.087 0.000 0.816 215 A HN 0.370 nan 8.150 nan 0.000 0.477 216 L N -1.448 119.826 121.223 0.085 0.000 3.717 216 L HA -0.234 4.110 4.340 0.006 0.000 0.414 216 L C 0.743 177.657 176.870 0.073 0.000 1.228 216 L CA 0.115 54.997 54.840 0.071 0.000 0.918 216 L CB -1.535 40.554 42.059 0.050 0.000 1.865 216 L HN 0.526 nan 8.230 nan 0.000 0.922 217 R N 0.287 120.849 120.500 0.102 0.000 2.541 217 R HA 0.423 4.766 4.340 0.006 0.000 0.263 217 R C 0.028 176.390 176.300 0.104 0.000 1.112 217 R CA -0.488 55.670 56.100 0.098 0.000 1.170 217 R CB 0.839 31.213 30.300 0.123 0.000 1.167 217 R HN 0.093 nan 8.270 nan 0.000 0.582 218 D N 1.073 121.529 120.400 0.094 0.000 2.863 218 D HA 0.259 4.902 4.640 0.006 0.000 0.245 218 D C -1.519 174.841 176.300 0.099 0.000 1.211 218 D CA -0.455 53.598 54.000 0.089 0.000 0.888 218 D CB 1.194 42.033 40.800 0.065 0.000 1.483 218 D HN 0.287 nan 8.370 nan 0.000 0.533 219 L N 4.561 125.848 121.223 0.108 0.000 2.316 219 L HA 0.521 4.864 4.340 0.006 0.000 0.280 219 L C -2.209 174.714 176.870 0.088 0.000 1.006 219 L CA -1.567 53.341 54.840 0.114 0.000 0.836 219 L CB 1.635 43.779 42.059 0.142 0.000 1.221 219 L HN 0.177 nan 8.230 nan 0.000 0.418 220 P HA 0.351 nan 4.420 nan 0.000 0.285 220 P C -0.915 176.439 177.300 0.090 0.000 1.285 220 P CA -0.769 62.378 63.100 0.078 0.000 0.854 220 P CB 0.827 32.569 31.700 0.070 0.000 1.180 221 E N -1.136 119.124 120.200 0.100 0.000 3.439 221 E HA -0.067 4.286 4.350 0.006 0.000 0.149 221 E C -1.696 174.998 176.600 0.156 0.000 1.846 221 E CA 0.285 56.769 56.400 0.139 0.000 0.770 221 E CB -1.233 28.539 29.700 0.120 0.000 1.082 221 E HN 0.147 nan 8.360 nan 0.000 0.357 222 V N 1.735 121.721 119.914 0.120 0.000 2.789 222 V HA 0.946 5.069 4.120 0.006 0.000 0.311 222 V C -0.068 175.921 176.094 -0.174 0.000 1.073 222 V CA -0.102 62.169 62.300 -0.048 0.000 0.921 222 V CB 2.046 33.763 31.823 -0.177 0.000 1.009 222 V HN 0.686 nan 8.190 nan 0.000 0.426 223 A N 3.670 126.279 122.820 -0.352 0.000 2.422 223 A HA 0.898 5.221 4.320 0.006 0.000 0.302 223 A C -1.446 175.772 177.584 -0.611 0.000 1.041 223 A CA -0.394 51.353 52.037 -0.482 0.000 0.708 223 A CB 1.194 19.923 19.000 -0.452 0.000 1.257 223 A HN 0.612 nan 8.150 nan 0.000 0.414 224 F N 2.068 121.856 119.950 -0.270 0.000 2.411 224 F HA 0.369 4.899 4.527 0.006 0.000 0.352 224 F C 1.026 176.679 175.800 -0.245 0.000 1.123 224 F CA -0.348 57.528 58.000 -0.207 0.000 1.044 224 F CB 1.685 40.606 39.000 -0.131 0.000 1.135 224 F HN 0.487 nan 8.300 nan 0.000 0.461 225 L N 1.677 122.858 121.223 -0.071 0.000 2.591 225 L HA -0.002 4.341 4.340 0.006 0.000 0.228 225 L C 1.868 178.675 176.870 -0.106 0.000 1.133 225 L CA 0.271 55.035 54.840 -0.128 0.000 0.880 225 L CB -0.481 41.489 42.059 -0.149 0.000 1.033 225 L HN 0.657 nan 8.230 nan 0.000 0.450 226 S N -1.933 113.697 115.700 -0.118 0.000 2.555 226 S HA -0.087 4.387 4.470 0.006 0.000 0.230 226 S C 1.333 175.721 174.600 -0.353 0.000 0.978 226 S CA 0.469 58.524 58.200 -0.241 0.000 0.934 226 S CB -0.445 62.571 63.200 -0.308 0.000 0.766 226 S HN 0.484 nan 8.310 nan 0.000 0.533 227 H N -0.258 118.752 119.070 -0.101 0.000 2.505 227 H HA 0.331 4.890 4.556 0.005 0.000 0.289 227 H C -0.482 174.785 175.328 -0.102 0.000 1.052 227 H CA -0.503 55.483 56.048 -0.104 0.000 1.156 227 H CB -0.150 29.538 29.762 -0.123 0.000 1.507 227 H HN 0.375 nan 8.280 nan 0.000 0.548 228 C N 2.745 122.030 119.300 -0.026 0.000 2.116 228 C HA 0.141 4.604 4.460 0.006 0.000 0.367 228 C C 1.847 176.823 174.990 -0.023 0.000 1.039 228 C CA -0.804 58.197 59.018 -0.030 0.000 1.465 228 C CB -0.243 27.468 27.740 -0.049 0.000 1.783 228 C HN 0.474 nan 8.230 nan 0.000 0.470 229 K N 1.810 122.204 120.400 -0.011 0.000 2.089 229 K HA -0.219 4.105 4.320 0.006 0.000 0.210 229 K C 1.544 178.138 176.600 -0.010 0.000 1.048 229 K CA 2.097 58.376 56.287 -0.013 0.000 0.926 229 K CB -0.081 32.416 32.500 -0.005 0.000 0.714 229 K HN 0.785 nan 8.250 nan 0.000 0.448 230 D N 0.742 121.142 120.400 0.000 0.000 2.348 230 D HA -0.147 4.496 4.640 0.006 0.000 0.216 230 D C 1.631 177.939 176.300 0.014 0.000 0.970 230 D CA 0.652 54.657 54.000 0.009 0.000 0.889 230 D CB -0.294 40.519 40.800 0.021 0.000 0.912 230 D HN 0.186 nan 8.370 nan 0.000 0.524 231 L N -0.492 120.737 121.223 0.010 0.000 2.558 231 L HA 0.277 4.621 4.340 0.006 0.000 0.225 231 L C 1.127 177.992 176.870 -0.008 0.000 1.128 231 L CA 0.355 55.206 54.840 0.019 0.000 0.868 231 L CB 0.095 42.166 42.059 0.020 0.000 1.006 231 L HN 0.080 nan 8.230 nan 0.000 0.454 232 A N -0.695 122.109 122.820 -0.026 0.000 2.911 232 A HA 0.338 4.661 4.320 0.006 0.000 0.304 232 A C -0.219 177.334 177.584 -0.052 0.000 1.144 232 A CA -0.372 51.638 52.037 -0.045 0.000 0.988 232 A CB -0.019 18.949 19.000 -0.053 0.000 1.141 232 A HN 0.110 nan 8.150 nan 0.000 0.552 233 Q N -0.082 119.688 119.800 -0.050 0.000 2.266 233 Q HA 0.579 4.922 4.340 0.006 0.000 0.261 233 Q C -0.806 175.137 176.000 -0.094 0.000 0.985 233 Q CA -0.308 55.462 55.803 -0.056 0.000 0.873 233 Q CB 1.942 30.660 28.738 -0.032 0.000 1.306 233 Q HN 0.534 nan 8.270 nan 0.000 0.447 234 I N 2.436 122.938 120.570 -0.113 0.000 2.359 234 I HA 0.372 4.545 4.170 0.006 0.000 0.284 234 I C -0.083 175.988 176.117 -0.078 0.000 1.018 234 I CA -0.438 60.748 61.300 -0.189 0.000 1.173 234 I CB 1.032 38.822 38.000 -0.350 0.000 1.326 234 I HN 0.190 nan 8.210 nan 0.000 0.462 235 R N 4.556 125.036 120.500 -0.033 0.000 2.338 235 R HA 0.309 4.653 4.340 0.006 0.000 0.317 235 R C -0.342 176.015 176.300 0.094 0.000 0.968 235 R CA -0.713 55.404 56.100 0.028 0.000 0.849 235 R CB 1.895 32.199 30.300 0.007 0.000 1.128 235 R HN 0.501 nan 8.270 nan 0.000 0.448 236 E N 1.758 122.032 120.200 0.122 0.000 2.324 236 E HA 0.045 4.399 4.350 0.006 0.000 0.271 236 E C -0.708 175.873 176.600 -0.032 0.000 1.028 236 E CA 0.272 56.719 56.400 0.080 0.000 0.890 236 E CB 0.967 30.726 29.700 0.097 0.000 1.004 236 E HN 0.330 nan 8.360 nan 0.000 0.431 237 T N 4.059 118.542 114.554 -0.117 0.000 2.940 237 T HA 0.349 4.702 4.350 0.006 0.000 0.288 237 T C -1.842 172.790 174.700 -0.114 0.000 1.045 237 T CA -1.966 60.082 62.100 -0.087 0.000 1.018 237 T CB 1.258 70.091 68.868 -0.058 0.000 1.151 237 T HN 0.442 nan 8.240 nan 0.000 0.529 238 P HA -0.035 nan 4.420 nan 0.000 0.216 238 P C -0.187 177.065 177.300 -0.079 0.000 1.150 238 P CA 1.295 64.355 63.100 -0.066 0.000 0.837 238 P CB -0.031 31.644 31.700 -0.042 0.000 0.786 239 D N -1.220 119.135 120.400 -0.074 0.000 2.749 239 D HA 0.517 5.160 4.640 0.006 0.000 0.338 239 D C 0.662 176.921 176.300 -0.068 0.000 1.236 239 D CA -0.637 53.327 54.000 -0.061 0.000 0.845 239 D CB 0.457 41.237 40.800 -0.033 0.000 1.080 239 D HN 0.273 nan 8.370 nan 0.000 0.497 240 G N -0.315 108.397 108.800 -0.146 0.000 2.352 240 G HA2 0.044 4.007 3.960 0.006 0.000 0.324 240 G HA3 0.044 4.007 3.960 0.006 0.000 0.324 240 G C -1.690 173.042 174.900 -0.280 0.000 1.249 240 G CA -1.240 43.768 45.100 -0.154 0.000 1.053 240 G HN 0.147 nan 8.290 nan 0.000 0.492 241 Y N 0.127 120.481 120.300 0.090 0.000 2.409 241 Y HA 0.597 5.150 4.550 0.006 0.000 0.343 241 Y C 0.892 176.776 175.900 -0.027 0.000 0.973 241 Y CA 0.012 58.142 58.100 0.050 0.000 1.064 241 Y CB 2.512 41.046 38.460 0.124 0.000 1.207 241 Y HN 0.933 nan 8.280 nan 0.000 0.452 242 G N 3.790 112.641 108.800 0.085 0.000 2.347 242 G HA2 0.586 4.549 3.960 0.006 0.000 0.314 242 G HA3 0.586 4.549 3.960 0.006 0.000 0.314 242 G C -0.908 173.959 174.900 -0.055 0.000 1.126 242 G CA -0.484 44.620 45.100 0.007 0.000 0.929 242 G HN 0.608 nan 8.290 nan 0.000 0.441 243 I N 2.993 123.517 120.570 -0.076 0.000 2.328 243 I HA 0.282 4.455 4.170 0.006 0.000 0.287 243 I C 1.205 177.273 176.117 -0.082 0.000 1.012 243 I CA -0.640 60.584 61.300 -0.125 0.000 1.195 243 I CB 1.537 39.446 38.000 -0.152 0.000 1.350 243 I HN 0.513 nan 8.210 nan 0.000 0.464 244 G N 3.742 112.497 108.800 -0.075 0.000 2.559 244 G HA2 0.240 4.204 3.960 0.006 0.000 0.235 244 G HA3 0.240 4.204 3.960 0.006 0.000 0.235 244 G C 1.024 175.903 174.900 -0.035 0.000 1.266 244 G CA 0.170 45.246 45.100 -0.040 0.000 0.847 244 G HN 0.827 nan 8.290 nan 0.000 0.583 245 A N 1.531 124.350 122.820 -0.002 0.000 1.933 245 A HA 0.065 4.388 4.320 0.006 0.000 0.218 245 A C 2.443 180.019 177.584 -0.012 0.000 1.175 245 A CA 2.019 54.059 52.037 0.005 0.000 0.628 245 A CB -0.553 18.482 19.000 0.058 0.000 0.814 245 A HN 1.160 nan 8.150 nan 0.000 0.444 246 G N -0.828 107.960 108.800 -0.019 0.000 2.956 246 G HA2 0.330 4.293 3.960 0.006 0.000 0.207 246 G HA3 0.330 4.293 3.960 0.006 0.000 0.207 246 G C 0.316 175.182 174.900 -0.058 0.000 1.162 246 G CA 0.133 45.209 45.100 -0.041 0.000 0.796 246 G HN 0.239 nan 8.290 nan 0.000 0.527 247 V N 2.163 122.039 119.914 -0.063 0.000 2.572 247 V HA 0.220 4.344 4.120 0.006 0.000 0.291 247 V C 1.163 177.206 176.094 -0.085 0.000 1.039 247 V CA -0.140 62.112 62.300 -0.081 0.000 1.055 247 V CB 0.803 32.564 31.823 -0.104 0.000 0.969 247 V HN 0.426 nan 8.190 nan 0.000 0.482 248 T N 3.556 118.059 114.554 -0.085 0.000 2.899 248 T HA 0.273 4.626 4.350 0.006 0.000 0.295 248 T C 1.320 175.947 174.700 -0.121 0.000 1.033 248 T CA -0.717 61.328 62.100 -0.092 0.000 1.084 248 T CB 0.743 69.564 68.868 -0.077 0.000 0.979 248 T HN 0.316 nan 8.240 nan 0.000 0.532 249 I N 1.439 121.904 120.570 -0.174 0.000 2.335 249 I HA -0.176 3.997 4.170 0.006 0.000 0.251 249 I C 2.806 178.821 176.117 -0.170 0.000 1.129 249 I CA 1.684 62.820 61.300 -0.273 0.000 1.402 249 I CB -2.065 35.618 38.000 -0.528 0.000 1.069 249 I HN 0.902 nan 8.210 nan 0.000 0.424 250 A N 0.839 123.596 122.820 -0.106 0.000 1.898 250 A HA -0.023 4.300 4.320 0.006 0.000 0.216 250 A C 2.569 180.124 177.584 -0.048 0.000 1.181 250 A CA 1.699 53.699 52.037 -0.063 0.000 0.620 250 A CB -0.603 18.372 19.000 -0.042 0.000 0.819 250 A HN 0.404 nan 8.150 nan 0.000 0.442 251 A N -0.646 122.143 122.820 -0.053 0.000 1.968 251 A HA 0.081 4.405 4.320 0.006 0.000 0.217 251 A C 2.055 179.634 177.584 -0.008 0.000 1.169 251 A CA 1.521 53.540 52.037 -0.031 0.000 0.638 251 A CB -0.487 18.486 19.000 -0.046 0.000 0.812 251 A HN 0.687 nan 8.150 nan 0.000 0.446 252 L N -0.022 121.177 121.223 -0.041 0.000 2.141 252 L HA -0.021 4.323 4.340 0.006 0.000 0.209 252 L C 2.269 179.171 176.870 0.053 0.000 1.094 252 L CA 2.130 56.965 54.840 -0.008 0.000 0.763 252 L CB -0.665 41.351 42.059 -0.071 0.000 0.908 252 L HN 0.454 nan 8.230 nan 0.000 0.437 253 R N -0.567 119.929 120.500 -0.006 0.000 2.092 253 R HA -0.099 4.245 4.340 0.006 0.000 0.231 253 R C 2.104 178.414 176.300 0.017 0.000 1.119 253 R CA 1.239 57.339 56.100 -0.000 0.000 0.970 253 R CB -0.252 30.033 30.300 -0.025 0.000 0.864 253 R HN 0.496 nan 8.270 nan 0.000 0.440 254 A N 0.415 123.251 122.820 0.027 0.000 1.897 254 A HA -0.153 4.170 4.320 0.006 0.000 0.215 254 A C 1.921 179.523 177.584 0.030 0.000 1.181 254 A CA 1.051 53.097 52.037 0.016 0.000 0.620 254 A CB -0.715 18.294 19.000 0.015 0.000 0.821 254 A HN 0.524 nan 8.150 nan 0.000 0.443 255 F N 1.313 121.213 119.950 -0.085 0.000 2.102 255 F HA -0.075 4.455 4.527 0.006 0.000 0.298 255 F C 2.343 178.070 175.800 -0.121 0.000 1.105 255 F CA 1.489 59.421 58.000 -0.113 0.000 1.239 255 F CB -0.463 38.457 39.000 -0.134 0.000 0.991 255 F HN 0.208 nan 8.300 nan 0.000 0.474 256 A N -0.360 122.413 122.820 -0.079 0.000 2.178 256 A HA -0.159 4.165 4.320 0.006 0.000 0.218 256 A C 1.975 179.442 177.584 -0.196 0.000 1.157 256 A CA 1.388 53.320 52.037 -0.175 0.000 0.689 256 A CB -0.989 18.043 19.000 0.053 0.000 0.787 256 A HN 0.580 nan 8.150 nan 0.000 0.465 257 E N -0.192 119.909 120.200 -0.166 0.000 2.130 257 E HA -0.120 4.234 4.350 0.006 0.000 0.196 257 E C 1.928 178.426 176.600 -0.171 0.000 0.998 257 E CA 1.431 57.753 56.400 -0.130 0.000 0.806 257 E CB -0.309 29.331 29.700 -0.099 0.000 0.738 257 E HN 0.567 nan 8.360 nan 0.000 0.459 258 G N 0.433 109.075 108.800 -0.263 0.000 2.607 258 G HA2 -0.097 3.866 3.960 0.006 0.000 0.215 258 G HA3 -0.097 3.866 3.960 0.006 0.000 0.215 258 G C -0.851 173.870 174.900 -0.298 0.000 1.275 258 G CA 0.501 45.444 45.100 -0.262 0.000 0.842 258 G HN 0.266 nan 8.290 nan 0.000 0.555 259 P HA 0.067 nan 4.420 nan 0.000 0.225 259 P C -0.008 176.866 177.300 -0.710 0.000 1.156 259 P CA 0.935 63.701 63.100 -0.556 0.000 0.787 259 P CB 0.257 31.544 31.700 -0.688 0.000 0.802 260 H N -1.979 116.980 119.070 -0.184 0.000 2.597 260 H HA 0.223 4.782 4.556 0.006 0.000 0.225 260 H C -1.895 173.380 175.328 -0.088 0.000 1.422 260 H CA -1.576 54.412 56.048 -0.100 0.000 1.335 260 H CB 0.881 30.606 29.762 -0.061 0.000 1.783 260 H HN 0.046 nan 8.280 nan 0.000 0.513 261 P HA -0.183 nan 4.420 nan 0.000 0.215 261 P C 1.677 178.978 177.300 0.002 0.000 1.157 261 P CA 1.763 64.849 63.100 -0.024 0.000 0.874 261 P CB 0.321 31.997 31.700 -0.041 0.000 0.790 262 A N -0.248 122.580 122.820 0.014 0.000 1.892 262 A HA -0.211 4.113 4.320 0.006 0.000 0.218 262 A C 2.206 179.792 177.584 0.004 0.000 1.188 262 A CA 2.045 54.081 52.037 -0.002 0.000 0.631 262 A CB -1.751 17.240 19.000 -0.014 0.000 0.822 262 A HN 0.232 nan 8.150 nan 0.000 0.447 263 L N -0.585 120.651 121.223 0.022 0.000 2.201 263 L HA 0.022 4.365 4.340 0.006 0.000 0.212 263 L C 2.533 179.414 176.870 0.019 0.000 1.105 263 L CA 1.952 56.799 54.840 0.012 0.000 0.775 263 L CB -0.639 41.420 42.059 0.000 0.000 0.913 263 L HN 0.340 nan 8.230 nan 0.000 0.440 264 A N -0.328 122.503 122.820 0.018 0.000 1.873 264 A HA -0.013 4.310 4.320 0.006 0.000 0.215 264 A C 2.359 179.949 177.584 0.010 0.000 1.186 264 A CA 1.355 53.396 52.037 0.006 0.000 0.616 264 A CB -1.600 17.390 19.000 -0.015 0.000 0.823 264 A HN 0.487 nan 8.150 nan 0.000 0.442 265 G N -0.202 108.603 108.800 0.009 0.000 2.442 265 G HA2 -0.172 3.791 3.960 0.006 0.000 0.219 265 G HA3 -0.172 3.791 3.960 0.006 0.000 0.219 265 G C 1.480 176.403 174.900 0.039 0.000 1.141 265 G CA 1.312 46.422 45.100 0.016 0.000 0.763 265 G HN 0.451 nan 8.290 nan 0.000 0.554 266 L N 0.673 121.922 121.223 0.043 0.000 1.976 266 L HA 0.084 4.428 4.340 0.006 0.000 0.209 266 L C 2.695 179.628 176.870 0.106 0.000 1.071 266 L CA 1.454 56.337 54.840 0.073 0.000 0.746 266 L CB -0.717 41.379 42.059 0.060 0.000 0.890 266 L HN 0.205 nan 8.230 nan 0.000 0.432 267 L N -0.545 120.728 121.223 0.083 0.000 2.349 267 L HA -0.219 4.125 4.340 0.006 0.000 0.220 267 L C 2.715 179.653 176.870 0.112 0.000 1.130 267 L CA 0.820 55.716 54.840 0.094 0.000 0.791 267 L CB -0.673 41.374 42.059 -0.020 0.000 0.918 267 L HN 0.373 nan 8.230 nan 0.000 0.444 268 R N 0.944 121.490 120.500 0.078 0.000 2.091 268 R HA -0.143 4.201 4.340 0.006 0.000 0.238 268 R C 1.363 177.723 176.300 0.101 0.000 1.136 268 R CA 1.407 57.547 56.100 0.066 0.000 0.959 268 R CB -0.001 30.322 30.300 0.037 0.000 0.856 268 R HN 0.373 nan 8.270 nan 0.000 0.437 269 R N -0.541 120.033 120.500 0.123 0.000 2.721 269 R HA 0.080 4.424 4.340 0.006 0.000 0.296 269 R C -0.621 175.772 176.300 0.155 0.000 1.174 269 R CA -0.289 55.887 56.100 0.127 0.000 1.129 269 R CB 0.002 30.376 30.300 0.124 0.000 1.316 269 R HN 0.042 nan 8.270 nan 0.000 0.571 270 F N 1.523 121.492 119.950 0.033 0.000 2.371 270 F HA 0.377 4.907 4.527 0.005 0.000 0.363 270 F C 0.899 176.713 175.800 0.024 0.000 1.122 270 F CA -0.160 57.857 58.000 0.029 0.000 1.129 270 F CB 0.392 39.406 39.000 0.024 0.000 1.173 270 F HN 0.334 nan 8.300 nan 0.000 0.489 271 A N 3.216 125.988 122.820 -0.080 0.000 5.481 271 A HA -0.247 4.076 4.320 0.006 0.000 0.318 271 A C 0.364 177.989 177.584 0.067 0.000 1.837 271 A CA 1.267 53.297 52.037 -0.012 0.000 0.717 271 A CB -2.083 16.949 19.000 0.053 0.000 1.349 271 A HN 1.572 nan 8.150 nan 0.000 0.388 272 S N -1.477 114.270 115.700 0.077 0.000 2.715 272 S HA 0.629 5.102 4.470 0.006 0.000 0.307 272 S C 0.458 175.095 174.600 0.062 0.000 1.119 272 S CA 0.711 58.946 58.200 0.058 0.000 0.937 272 S CB 1.855 65.068 63.200 0.023 0.000 1.150 272 S HN 1.335 nan 8.310 nan 0.000 0.521 273 E N 0.748 120.971 120.200 0.038 0.000 2.085 273 E HA -0.183 4.171 4.350 0.006 0.000 0.194 273 E C 1.845 178.453 176.600 0.015 0.000 0.994 273 E CA 1.978 58.394 56.400 0.026 0.000 0.801 273 E CB -0.549 29.162 29.700 0.017 0.000 0.743 273 E HN 0.711 nan 8.360 nan 0.000 0.453 274 Q N -0.580 119.221 119.800 0.003 0.000 2.096 274 Q HA -0.122 4.221 4.340 0.006 0.000 0.204 274 Q C 2.240 178.242 176.000 0.002 0.000 0.982 274 Q CA 1.831 57.628 55.803 -0.010 0.000 0.850 274 Q CB -0.204 28.518 28.738 -0.028 0.000 0.901 274 Q HN 0.209 nan 8.270 nan 0.000 0.422 275 V N 0.072 120.003 119.914 0.029 0.000 2.488 275 V HA -0.158 3.966 4.120 0.006 0.000 0.246 275 V C 2.072 178.205 176.094 0.065 0.000 1.046 275 V CA 1.365 63.694 62.300 0.049 0.000 1.053 275 V CB -0.351 31.518 31.823 0.078 0.000 0.679 275 V HN 0.262 nan 8.190 nan 0.000 0.458 276 R N -0.162 120.385 120.500 0.079 0.000 2.117 276 R HA -0.191 4.152 4.340 0.006 0.000 0.243 276 R C 2.318 178.610 176.300 -0.014 0.000 1.143 276 R CA 1.345 57.466 56.100 0.034 0.000 0.968 276 R CB -0.289 30.028 30.300 0.028 0.000 0.863 276 R HN 0.472 nan 8.270 nan 0.000 0.444 277 Q N -0.094 119.700 119.800 -0.011 0.000 2.443 277 Q HA -0.105 4.239 4.340 0.006 0.000 0.213 277 Q C 1.823 177.798 176.000 -0.042 0.000 0.982 277 Q CA 1.523 57.308 55.803 -0.030 0.000 0.894 277 Q CB 0.341 29.062 28.738 -0.028 0.000 0.947 277 Q HN 0.443 nan 8.270 nan 0.000 0.480 278 V N -5.506 114.387 119.914 -0.035 0.000 3.426 278 V HA 0.479 4.602 4.120 0.006 0.000 0.271 278 V C 0.763 176.834 176.094 -0.038 0.000 1.530 278 V CA 0.188 62.459 62.300 -0.048 0.000 1.021 278 V CB -0.104 31.685 31.823 -0.056 0.000 0.824 278 V HN 0.007 nan 8.190 nan 0.000 0.432 279 A N 2.248 125.060 122.820 -0.013 0.000 2.407 279 A HA 0.635 4.958 4.320 0.006 0.000 0.248 279 A C 0.598 178.161 177.584 -0.035 0.000 1.082 279 A CA 0.774 52.816 52.037 0.008 0.000 0.785 279 A CB 0.011 19.070 19.000 0.099 0.000 1.020 279 A HN 0.994 nan 8.150 nan 0.000 0.489 280 T N -0.299 114.243 114.554 -0.021 0.000 2.912 280 T HA 0.489 4.842 4.350 0.006 0.000 0.288 280 T C 0.995 175.677 174.700 -0.031 0.000 1.030 280 T CA -0.360 61.715 62.100 -0.043 0.000 1.020 280 T CB 1.063 69.912 68.868 -0.031 0.000 1.056 280 T HN 0.534 nan 8.240 nan 0.000 0.480 281 I N 1.794 122.329 120.570 -0.058 0.000 2.226 281 I HA 0.040 4.213 4.170 0.006 0.000 0.245 281 I C 2.428 178.557 176.117 0.020 0.000 1.100 281 I CA 1.936 63.217 61.300 -0.032 0.000 1.374 281 I CB -0.664 37.303 38.000 -0.055 0.000 1.057 281 I HN 0.948 nan 8.210 nan 0.000 0.413 282 G N -0.040 108.766 108.800 0.009 0.000 2.469 282 G HA2 -0.268 3.695 3.960 0.006 0.000 0.219 282 G HA3 -0.268 3.695 3.960 0.006 0.000 0.219 282 G C 1.599 176.542 174.900 0.071 0.000 1.150 282 G CA 0.775 45.894 45.100 0.032 0.000 0.763 282 G HN 0.542 nan 8.290 nan 0.000 0.561 283 G N 0.276 109.113 108.800 0.062 0.000 2.408 283 G HA2 -0.236 3.727 3.960 0.006 0.000 0.217 283 G HA3 -0.236 3.727 3.960 0.006 0.000 0.217 283 G C 1.618 176.602 174.900 0.140 0.000 1.150 283 G CA 0.992 46.144 45.100 0.086 0.000 0.776 283 G HN 0.528 nan 8.290 nan 0.000 0.542 284 N N 0.164 118.953 118.700 0.148 0.000 2.223 284 N HA -0.066 4.677 4.740 0.006 0.000 0.185 284 N C 2.178 177.837 175.510 0.249 0.000 1.016 284 N CA 0.822 53.999 53.050 0.212 0.000 0.863 284 N CB -0.086 38.541 38.487 0.232 0.000 0.983 284 N HN 0.365 nan 8.380 nan 0.000 0.429 285 I N 0.821 121.534 120.570 0.239 0.000 2.277 285 I HA -0.091 4.082 4.170 0.006 0.000 0.243 285 I C 2.422 178.791 176.117 0.420 0.000 1.094 285 I CA 0.656 62.167 61.300 0.352 0.000 1.393 285 I CB -0.211 37.921 38.000 0.221 0.000 1.078 285 I HN 0.072 nan 8.210 nan 0.000 0.417 286 A N 0.605 123.603 122.820 0.297 0.000 2.070 286 A HA -0.235 4.088 4.320 0.006 0.000 0.220 286 A C 1.993 179.774 177.584 0.329 0.000 1.159 286 A CA 1.999 54.240 52.037 0.341 0.000 0.656 286 A CB -0.787 18.358 19.000 0.242 0.000 0.800 286 A HN 0.461 nan 8.150 nan 0.000 0.453 287 N N -0.398 118.477 118.700 0.292 0.000 2.270 287 N HA 0.035 4.778 4.740 0.006 0.000 0.181 287 N C 1.181 176.863 175.510 0.285 0.000 1.016 287 N CA 1.594 54.807 53.050 0.272 0.000 0.870 287 N CB -0.274 38.349 38.487 0.228 0.000 0.979 287 N HN 0.645 nan 8.380 nan 0.000 0.431 288 G N -0.321 108.697 108.800 0.363 0.000 2.176 288 G HA2 -0.266 3.697 3.960 0.006 0.000 0.252 288 G HA3 -0.266 3.697 3.960 0.006 0.000 0.252 288 G C -0.096 174.945 174.900 0.235 0.000 1.024 288 G CA 0.709 46.062 45.100 0.420 0.000 0.755 288 G HN 0.628 nan 8.290 nan 0.000 0.507 289 S N 0.626 116.431 115.700 0.176 0.000 2.523 289 S HA 0.580 5.054 4.470 0.006 0.000 0.275 289 S C -0.041 174.579 174.600 0.033 0.000 1.281 289 S CA -0.664 57.610 58.200 0.123 0.000 1.050 289 S CB 1.388 64.659 63.200 0.117 0.000 0.937 289 S HN 0.167 nan 8.310 nan 0.000 0.492 290 P HA 0.053 nan 4.420 nan 0.000 0.239 290 P C 0.556 177.822 177.300 -0.057 0.000 1.184 290 P CA 0.777 63.846 63.100 -0.052 0.000 0.760 290 P CB -0.068 31.610 31.700 -0.036 0.000 0.884 291 I N -1.481 119.076 120.570 -0.022 0.000 4.081 291 I HA 0.193 4.366 4.170 0.006 0.000 0.333 291 I C 1.225 177.330 176.117 -0.019 0.000 1.413 291 I CA -0.457 60.827 61.300 -0.026 0.000 1.110 291 I CB 0.107 38.094 38.000 -0.021 0.000 1.082 291 I HN -0.152 nan 8.210 nan 0.000 0.402 292 G N 1.147 109.948 108.800 0.000 0.000 2.474 292 G HA2 -0.065 3.899 3.960 0.006 0.000 0.233 292 G HA3 -0.065 3.899 3.960 0.006 0.000 0.233 292 G C 0.265 175.194 174.900 0.048 0.000 1.278 292 G CA 0.021 45.148 45.100 0.044 0.000 0.861 292 G HN 0.195 nan 8.290 nan 0.000 0.567 293 D N 1.429 121.898 120.400 0.116 0.000 2.338 293 D HA -0.001 4.643 4.640 0.006 0.000 0.208 293 D C 2.451 178.861 176.300 0.182 0.000 0.997 293 D CA 0.891 54.977 54.000 0.143 0.000 0.880 293 D CB -0.047 40.858 40.800 0.174 0.000 0.980 293 D HN 0.494 nan 8.370 nan 0.000 0.509 294 G N 2.393 111.339 108.800 0.244 0.000 2.511 294 G HA2 -0.205 3.758 3.960 0.006 0.000 0.216 294 G HA3 -0.205 3.758 3.960 0.006 0.000 0.216 294 G C -0.733 174.232 174.900 0.109 0.000 1.218 294 G CA 0.638 45.831 45.100 0.155 0.000 0.788 294 G HN 0.246 nan 8.290 nan 0.000 0.560 295 P HA -0.115 nan 4.420 nan 0.000 0.214 295 P C -1.270 176.068 177.300 0.062 0.000 1.169 295 P CA 2.359 65.530 63.100 0.118 0.000 0.908 295 P CB -0.846 30.861 31.700 0.011 0.000 0.791 296 P HA -0.207 nan 4.420 nan 0.000 0.215 296 P C 1.494 178.785 177.300 -0.015 0.000 1.157 296 P CA 2.290 65.383 63.100 -0.012 0.000 0.874 296 P CB -0.720 30.958 31.700 -0.037 0.000 0.790 297 A N -0.428 122.389 122.820 -0.006 0.000 1.865 297 A HA -0.209 4.115 4.320 0.006 0.000 0.217 297 A C 2.283 179.858 177.584 -0.016 0.000 1.191 297 A CA 1.756 53.781 52.037 -0.021 0.000 0.623 297 A CB -1.744 17.252 19.000 -0.007 0.000 0.826 297 A HN 0.094 nan 8.150 nan 0.000 0.444 298 L N -0.792 120.438 121.223 0.012 0.000 2.046 298 L HA -0.203 4.141 4.340 0.006 0.000 0.208 298 L C 2.578 179.463 176.870 0.026 0.000 1.077 298 L CA 1.420 56.267 54.840 0.012 0.000 0.747 298 L CB -0.614 41.472 42.059 0.045 0.000 0.896 298 L HN 0.408 nan 8.230 nan 0.000 0.432 299 I N 0.045 120.648 120.570 0.055 0.000 2.179 299 I HA -0.285 3.889 4.170 0.006 0.000 0.242 299 I C 2.822 178.956 176.117 0.029 0.000 1.088 299 I CA 1.222 62.561 61.300 0.066 0.000 1.357 299 I CB -0.473 37.583 38.000 0.094 0.000 1.051 299 I HN 0.190 nan 8.210 nan 0.000 0.409 300 A N 1.215 124.034 122.820 -0.001 0.000 1.986 300 A HA -0.250 4.074 4.320 0.006 0.000 0.220 300 A C 2.287 179.863 177.584 -0.014 0.000 1.171 300 A CA 2.203 54.227 52.037 -0.022 0.000 0.640 300 A CB -0.770 18.194 19.000 -0.059 0.000 0.811 300 A HN 0.659 nan 8.150 nan 0.000 0.451 301 M N -2.159 117.429 119.600 -0.020 0.000 2.494 301 M HA 0.423 4.907 4.480 0.006 0.000 0.232 301 M C 0.938 177.237 176.300 -0.002 0.000 1.137 301 M CA 0.698 55.984 55.300 -0.024 0.000 1.012 301 M CB -0.192 32.359 32.600 -0.081 0.000 1.567 301 M HN 0.674 nan 8.290 nan 0.000 0.486 302 G N 1.904 110.711 108.800 0.013 0.000 2.350 302 G HA2 -0.135 3.828 3.960 0.006 0.000 0.298 302 G HA3 -0.135 3.828 3.960 0.006 0.000 0.298 302 G C 0.109 175.024 174.900 0.026 0.000 1.037 302 G CA 0.247 45.363 45.100 0.026 0.000 1.074 302 G HN 0.981 nan 8.290 nan 0.000 0.511 303 A N -0.398 122.437 122.820 0.024 0.000 2.257 303 A HA 0.971 5.294 4.320 0.006 0.000 0.290 303 A C 0.863 178.461 177.584 0.025 0.000 1.201 303 A CA 0.610 52.660 52.037 0.022 0.000 0.863 303 A CB 0.931 19.939 19.000 0.013 0.000 1.256 303 A HN 2.090 nan 8.150 nan 0.000 0.506 304 S N -1.537 114.170 115.700 0.011 0.000 2.632 304 S HA 0.721 5.194 4.470 0.006 0.000 0.289 304 S C -1.000 173.581 174.600 -0.031 0.000 1.115 304 S CA -0.613 57.585 58.200 -0.003 0.000 0.889 304 S CB 1.254 64.450 63.200 -0.006 0.000 1.116 304 S HN 1.395 nan 8.310 nan 0.000 0.486 305 L N 0.649 121.833 121.223 -0.065 0.000 2.354 305 L HA 0.832 5.176 4.340 0.006 0.000 0.269 305 L C -0.984 175.804 176.870 -0.137 0.000 1.005 305 L CA 0.068 54.831 54.840 -0.129 0.000 0.819 305 L CB 2.305 44.235 42.059 -0.215 0.000 1.311 305 L HN 0.904 nan 8.230 nan 0.000 0.423 306 T N 5.004 119.464 114.554 -0.156 0.000 2.847 306 T HA 0.546 4.900 4.350 0.006 0.000 0.291 306 T C -0.161 174.419 174.700 -0.200 0.000 0.998 306 T CA -0.375 61.637 62.100 -0.146 0.000 0.967 306 T CB 0.692 69.496 68.868 -0.107 0.000 0.954 306 T HN 0.446 nan 8.240 nan 0.000 0.441 307 L N 2.588 123.687 121.223 -0.207 0.000 2.472 307 L HA 0.788 5.132 4.340 0.006 0.000 0.256 307 L C 0.382 177.078 176.870 -0.291 0.000 1.111 307 L CA -1.168 53.525 54.840 -0.244 0.000 0.800 307 L CB 0.922 42.882 42.059 -0.165 0.000 1.286 307 L HN 0.535 nan 8.230 nan 0.000 0.479 308 R N 0.639 120.894 120.500 -0.408 0.000 2.633 308 R HA 0.386 4.729 4.340 0.006 0.000 0.255 308 R C -1.530 174.560 176.300 -0.349 0.000 1.106 308 R CA -0.726 55.113 56.100 -0.436 0.000 0.959 308 R CB 1.429 31.364 30.300 -0.609 0.000 1.259 308 R HN 0.618 nan 8.270 nan 0.000 0.453 309 R N 3.266 123.688 120.500 -0.130 0.000 2.713 309 R HA 0.329 4.672 4.340 0.006 0.000 0.282 309 R C -0.057 176.265 176.300 0.036 0.000 1.472 309 R CA 0.630 56.728 56.100 -0.004 0.000 1.060 309 R CB 1.144 31.430 30.300 -0.024 0.000 1.237 309 R HN 0.996 nan 8.270 nan 0.000 0.484 310 G N 3.010 111.882 108.800 0.120 0.000 2.950 310 G HA2 -0.394 3.569 3.960 0.006 0.000 0.299 310 G HA3 -0.394 3.569 3.960 0.006 0.000 0.299 310 G C 0.459 175.410 174.900 0.084 0.000 1.310 310 G CA 0.548 45.713 45.100 0.108 0.000 0.994 310 G HN 0.559 nan 8.290 nan 0.000 0.575 311 Q N 0.312 120.137 119.800 0.042 0.000 2.245 311 Q HA 0.208 4.551 4.340 0.006 0.000 0.236 311 Q C 0.402 176.401 176.000 -0.000 0.000 0.842 311 Q CA -0.265 55.555 55.803 0.027 0.000 0.945 311 Q CB 0.580 29.334 28.738 0.028 0.000 1.122 311 Q HN 0.572 nan 8.270 nan 0.000 0.506 312 E N 1.231 121.425 120.200 -0.011 0.000 2.410 312 E HA 0.145 4.498 4.350 0.006 0.000 0.255 312 E C -0.315 176.253 176.600 -0.053 0.000 1.194 312 E CA 0.385 56.769 56.400 -0.027 0.000 0.955 312 E CB 0.585 30.269 29.700 -0.027 0.000 0.988 312 E HN 0.019 nan 8.360 nan 0.000 0.461 313 R N 1.069 121.536 120.500 -0.055 0.000 3.090 313 R HA 0.157 4.501 4.340 0.006 0.000 0.279 313 R C -0.394 175.868 176.300 -0.064 0.000 1.462 313 R CA -0.223 55.832 56.100 -0.076 0.000 1.044 313 R CB 0.702 30.963 30.300 -0.066 0.000 1.365 313 R HN 0.393 nan 8.270 nan 0.000 0.399 314 R N 1.099 121.557 120.500 -0.070 0.000 2.697 314 R HA 0.432 4.775 4.340 0.006 0.000 0.262 314 R C 0.041 176.304 176.300 -0.061 0.000 1.255 314 R CA -0.448 55.620 56.100 -0.053 0.000 1.136 314 R CB 0.556 30.831 30.300 -0.043 0.000 1.169 314 R HN 0.357 nan 8.270 nan 0.000 0.594 315 R N 1.075 121.546 120.500 -0.047 0.000 2.980 315 R HA 0.070 4.413 4.340 0.006 0.000 0.211 315 R C -1.055 175.228 176.300 -0.030 0.000 1.542 315 R CA -0.116 55.955 56.100 -0.049 0.000 0.924 315 R CB 0.265 30.540 30.300 -0.042 0.000 1.492 315 R HN 0.618 nan 8.270 nan 0.000 0.436 316 M N 0.519 120.102 119.600 -0.028 0.000 2.649 316 M HA 0.711 5.194 4.480 0.006 0.000 0.294 316 M C -2.566 173.736 176.300 0.002 0.000 1.206 316 M CA -2.065 53.235 55.300 -0.001 0.000 0.928 316 M CB 0.881 33.496 32.600 0.025 0.000 1.571 316 M HN -0.036 nan 8.290 nan 0.000 0.501 317 P HA 0.157 nan 4.420 nan 0.000 0.276 317 P C 0.658 177.998 177.300 0.068 0.000 1.230 317 P CA -0.465 62.660 63.100 0.041 0.000 0.776 317 P CB 0.578 32.308 31.700 0.050 0.000 0.888 318 L N 4.376 125.644 121.223 0.076 0.000 1.976 318 L HA -0.288 4.055 4.340 0.006 0.000 0.223 318 L C 2.223 179.237 176.870 0.240 0.000 1.081 318 L CA 2.200 57.117 54.840 0.128 0.000 0.784 318 L CB -1.266 40.887 42.059 0.157 0.000 0.896 318 L HN 0.543 nan 8.230 nan 0.000 0.438 319 E N -0.963 119.398 120.200 0.268 0.000 2.253 319 E HA -0.322 4.031 4.350 0.006 0.000 0.202 319 E C 1.548 178.330 176.600 0.303 0.000 1.014 319 E CA 2.141 58.748 56.400 0.345 0.000 0.823 319 E CB -1.037 28.798 29.700 0.225 0.000 0.736 319 E HN 0.673 nan 8.360 nan 0.000 0.478 320 D N -0.356 120.157 120.400 0.188 0.000 2.348 320 D HA -0.028 4.615 4.640 0.006 0.000 0.216 320 D C 1.174 177.542 176.300 0.114 0.000 0.970 320 D CA 0.386 54.467 54.000 0.136 0.000 0.889 320 D CB -0.304 40.552 40.800 0.094 0.000 0.912 320 D HN 0.179 nan 8.370 nan 0.000 0.524 321 F N 0.314 120.172 119.950 -0.153 0.000 2.407 321 F HA 0.130 4.660 4.527 0.005 0.000 0.299 321 F C -0.079 175.463 175.800 -0.429 0.000 1.097 321 F CA 0.285 58.061 58.000 -0.374 0.000 1.422 321 F CB -0.102 38.514 39.000 -0.639 0.000 1.067 321 F HN -0.232 nan 8.300 nan 0.000 0.539 322 F N 1.426 121.356 119.950 -0.033 0.000 2.350 322 F HA 0.265 4.795 4.527 0.006 0.000 0.365 322 F C 0.849 176.619 175.800 -0.051 0.000 1.122 322 F CA -0.569 57.365 58.000 -0.110 0.000 1.139 322 F CB 0.579 39.592 39.000 0.021 0.000 1.220 322 F HN -0.194 nan 8.300 nan 0.000 0.499 323 L N 1.344 122.590 121.223 0.038 0.000 2.056 323 L HA 0.197 4.540 4.340 0.006 0.000 0.202 323 L C 0.378 177.299 176.870 0.085 0.000 1.086 323 L CA 0.869 55.736 54.840 0.046 0.000 0.758 323 L CB -0.152 41.901 42.059 -0.008 0.000 0.912 323 L HN 0.464 nan 8.230 nan 0.000 0.446 324 E N -1.688 118.561 120.200 0.081 0.000 2.416 324 E HA 0.211 4.564 4.350 0.006 0.000 0.273 324 E C -1.544 175.155 176.600 0.165 0.000 0.935 324 E CA -0.992 55.479 56.400 0.118 0.000 0.784 324 E CB 1.559 31.312 29.700 0.090 0.000 1.301 324 E HN -0.030 nan 8.360 nan 0.000 0.454 325 Y N 2.753 123.074 120.300 0.036 0.000 2.887 325 Y HA -0.196 4.357 4.550 0.005 0.000 0.350 325 Y C 0.504 176.420 175.900 0.027 0.000 1.294 325 Y CA 0.594 58.712 58.100 0.030 0.000 1.622 325 Y CB -0.186 38.287 38.460 0.021 0.000 1.201 325 Y HN 0.585 nan 8.280 nan 0.000 0.546 326 R N 2.121 122.580 120.500 -0.068 0.000 3.644 326 R HA -0.205 4.138 4.340 0.006 0.000 0.308 326 R C -0.760 175.478 176.300 -0.103 0.000 1.161 326 R CA 0.950 56.925 56.100 -0.209 0.000 0.819 326 R CB -1.517 28.466 30.300 -0.528 0.000 1.363 326 R HN 0.680 nan 8.270 nan 0.000 0.479 327 K N 0.800 121.179 120.400 -0.036 0.000 2.575 327 K HA 0.313 4.637 4.320 0.006 0.000 0.255 327 K C -1.396 175.137 176.600 -0.113 0.000 0.953 327 K CA -0.414 55.837 56.287 -0.059 0.000 0.840 327 K CB 1.417 33.891 32.500 -0.043 0.000 1.303 327 K HN 0.016 nan 8.250 nan 0.000 0.438 328 Q N 1.070 120.742 119.800 -0.213 0.000 2.484 328 Q HA 0.324 4.668 4.340 0.006 0.000 0.285 328 Q C -1.221 174.549 176.000 -0.382 0.000 1.097 328 Q CA -0.903 54.587 55.803 -0.522 0.000 0.802 328 Q CB 1.560 29.672 28.738 -1.043 0.000 1.444 328 Q HN 0.495 nan 8.270 nan 0.000 0.429 329 D N 1.153 121.278 120.400 -0.458 0.000 2.767 329 D HA 0.057 4.700 4.640 0.006 0.000 0.231 329 D C -0.871 175.505 176.300 0.127 0.000 1.105 329 D CA 0.150 54.103 54.000 -0.078 0.000 1.024 329 D CB -0.058 40.764 40.800 0.038 0.000 1.123 329 D HN 0.255 nan 8.370 nan 0.000 0.470 330 R N 1.158 121.710 120.500 0.086 0.000 2.534 330 R HA 0.396 4.739 4.340 0.006 0.000 0.301 330 R C -0.364 175.992 176.300 0.094 0.000 0.961 330 R CA -0.796 55.414 56.100 0.183 0.000 0.871 330 R CB 1.176 31.628 30.300 0.254 0.000 1.170 330 R HN -0.013 nan 8.270 nan 0.000 0.446 331 R N 4.050 124.597 120.500 0.077 0.000 2.486 331 R HA 0.337 4.680 4.340 0.006 0.000 0.286 331 R C -2.409 173.887 176.300 -0.006 0.000 0.999 331 R CA -2.296 53.818 56.100 0.023 0.000 0.993 331 R CB 1.050 31.352 30.300 0.003 0.000 1.084 331 R HN 0.488 nan 8.270 nan 0.000 0.487 332 P HA -0.105 nan 4.420 nan 0.000 0.255 332 P C 0.723 177.909 177.300 -0.191 0.000 1.161 332 P CA 1.424 64.464 63.100 -0.100 0.000 0.768 332 P CB 0.107 31.756 31.700 -0.084 0.000 0.746 333 G N 2.125 110.679 108.800 -0.411 0.000 2.195 333 G HA2 -0.250 3.713 3.960 0.006 0.000 0.246 333 G HA3 -0.250 3.713 3.960 0.006 0.000 0.246 333 G C 0.124 174.825 174.900 -0.331 0.000 0.984 333 G CA -0.160 44.588 45.100 -0.587 0.000 0.633 333 G HN 0.588 nan 8.290 nan 0.000 0.525 334 E N 0.192 120.341 120.200 -0.086 0.000 2.249 334 E HA 0.637 4.991 4.350 0.006 0.000 0.280 334 E C -0.106 176.753 176.600 0.431 0.000 1.016 334 E CA -1.053 55.424 56.400 0.128 0.000 0.830 334 E CB 0.465 30.201 29.700 0.059 0.000 1.081 334 E HN 0.558 nan 8.360 nan 0.000 0.395 335 F N 1.350 121.464 119.950 0.273 0.000 2.603 335 F HA 0.558 5.089 4.527 0.006 0.000 0.317 335 F C -1.295 174.557 175.800 0.087 0.000 1.066 335 F CA -1.324 56.824 58.000 0.247 0.000 0.941 335 F CB 0.540 39.706 39.000 0.276 0.000 1.291 335 F HN 0.070 nan 8.300 nan 0.000 0.472 336 V N 1.939 121.984 119.914 0.220 0.000 2.555 336 V HA 0.126 4.249 4.120 0.006 0.000 0.286 336 V C 0.654 176.805 176.094 0.095 0.000 1.044 336 V CA 0.482 62.779 62.300 -0.004 0.000 1.026 336 V CB 1.008 32.812 31.823 -0.031 0.000 0.981 336 V HN 1.041 nan 8.190 nan 0.000 0.480 337 E N 3.368 123.521 120.200 -0.078 0.000 2.453 337 E HA 0.206 4.560 4.350 0.006 0.000 0.211 337 E C 0.423 177.022 176.600 -0.001 0.000 0.897 337 E CA 0.646 57.052 56.400 0.011 0.000 1.063 337 E CB 0.822 30.453 29.700 -0.116 0.000 1.080 337 E HN 0.856 nan 8.360 nan 0.000 0.512 338 S N -1.171 114.496 115.700 -0.054 0.000 2.683 338 S HA 0.435 4.909 4.470 0.006 0.000 0.264 338 S C -1.063 173.495 174.600 -0.070 0.000 1.066 338 S CA -0.502 57.668 58.200 -0.050 0.000 0.846 338 S CB 0.995 64.172 63.200 -0.039 0.000 1.114 338 S HN 0.479 nan 8.310 nan 0.000 0.476 339 V N -1.651 118.230 119.914 -0.055 0.000 3.007 339 V HA 0.956 5.079 4.120 0.006 0.000 0.311 339 V C -0.705 175.375 176.094 -0.024 0.000 1.120 339 V CA -0.582 61.690 62.300 -0.047 0.000 0.980 339 V CB 1.425 33.225 31.823 -0.038 0.000 1.033 339 V HN 1.113 nan 8.190 nan 0.000 0.429 340 T N 4.646 119.195 114.554 -0.008 0.000 2.807 340 T HA 0.754 5.107 4.350 0.006 0.000 0.279 340 T C -0.473 174.256 174.700 0.049 0.000 0.993 340 T CA -0.378 61.734 62.100 0.021 0.000 0.970 340 T CB 1.266 70.141 68.868 0.011 0.000 0.950 340 T HN 0.690 nan 8.240 nan 0.000 0.441 341 L N 4.319 125.608 121.223 0.111 0.000 2.334 341 L HA 0.580 4.924 4.340 0.006 0.000 0.273 341 L C -2.169 174.831 176.870 0.216 0.000 1.013 341 L CA -2.725 52.201 54.840 0.143 0.000 0.816 341 L CB 1.778 43.943 42.059 0.177 0.000 1.278 341 L HN 0.336 nan 8.230 nan 0.000 0.431 342 P HA 0.086 nan 4.420 nan 0.000 0.272 342 P C -0.351 177.149 177.300 0.333 0.000 1.240 342 P CA -0.415 62.794 63.100 0.183 0.000 0.791 342 P CB 0.926 32.712 31.700 0.144 0.000 0.978 343 K N -0.507 119.998 120.400 0.176 0.000 2.362 343 K HA 0.039 4.363 4.320 0.006 0.000 0.200 343 K C 1.071 177.789 176.600 0.197 0.000 1.046 343 K CA 0.982 57.379 56.287 0.183 0.000 0.952 343 K CB -0.023 32.458 32.500 -0.033 0.000 0.753 343 K HN 0.465 nan 8.250 nan 0.000 0.466 344 S N -1.454 114.361 115.700 0.192 0.000 2.567 344 S HA 0.590 5.064 4.470 0.006 0.000 0.270 344 S C -2.021 172.706 174.600 0.213 0.000 1.152 344 S CA -0.308 57.966 58.200 0.124 0.000 0.835 344 S CB 1.944 65.149 63.200 0.009 0.000 1.115 344 S HN 0.109 nan 8.310 nan 0.000 0.459 345 A N 3.304 126.240 122.820 0.194 0.000 3.068 345 A HA 0.558 4.881 4.320 0.006 0.000 0.269 345 A C -2.750 174.896 177.584 0.103 0.000 1.259 345 A CA -0.681 51.445 52.037 0.149 0.000 0.938 345 A CB 0.411 19.511 19.000 0.166 0.000 1.433 345 A HN 0.527 nan 8.150 nan 0.000 0.664 346 P HA 0.029 nan 4.420 nan 0.000 0.234 346 P C 1.472 178.786 177.300 0.023 0.000 1.167 346 P CA 1.637 64.750 63.100 0.022 0.000 0.763 346 P CB 0.276 31.974 31.700 -0.002 0.000 0.835 347 G N -0.693 108.135 108.800 0.046 0.000 2.683 347 G HA2 0.001 3.964 3.960 0.006 0.000 0.213 347 G HA3 0.001 3.964 3.960 0.006 0.000 0.213 347 G C 0.396 175.379 174.900 0.138 0.000 1.142 347 G CA -0.047 45.103 45.100 0.082 0.000 0.793 347 G HN 0.199 nan 8.290 nan 0.000 0.534 348 L N 0.755 122.029 121.223 0.085 0.000 2.485 348 L HA 0.558 4.902 4.340 0.006 0.000 0.275 348 L C 0.019 176.908 176.870 0.032 0.000 1.207 348 L CA -0.076 54.801 54.840 0.063 0.000 0.855 348 L CB 0.565 42.647 42.059 0.037 0.000 1.114 348 L HN 0.133 nan 8.230 nan 0.000 0.485 349 R N 3.038 123.536 120.500 -0.004 0.000 2.508 349 R HA 0.493 4.837 4.340 0.006 0.000 0.283 349 R C -1.715 174.362 176.300 -0.372 0.000 1.120 349 R CA -0.245 55.751 56.100 -0.174 0.000 0.958 349 R CB 1.023 31.225 30.300 -0.164 0.000 1.215 349 R HN 0.760 nan 8.270 nan 0.000 0.427 350 C N 4.213 123.286 119.300 -0.378 0.000 2.379 350 C HA 0.573 5.036 4.460 0.006 0.000 0.323 350 C C -0.905 173.944 174.990 -0.235 0.000 1.262 350 C CA -0.812 58.020 59.018 -0.311 0.000 1.581 350 C CB 0.253 27.929 27.740 -0.107 0.000 2.221 350 C HN 0.749 nan 8.230 nan 0.000 0.497 351 Y N 1.360 121.681 120.300 0.035 0.000 2.341 351 Y HA 0.527 5.080 4.550 0.006 0.000 0.338 351 Y C 0.221 176.150 175.900 0.049 0.000 0.965 351 Y CA -0.707 57.424 58.100 0.051 0.000 1.108 351 Y CB 1.365 39.861 38.460 0.060 0.000 1.180 351 Y HN 0.567 nan 8.280 nan 0.000 0.458 352 K N 3.781 124.326 120.400 0.243 0.000 2.345 352 K HA 0.610 4.933 4.320 0.006 0.000 0.255 352 K C -2.033 174.661 176.600 0.158 0.000 0.934 352 K CA -0.899 55.485 56.287 0.162 0.000 0.801 352 K CB 1.574 34.157 32.500 0.139 0.000 1.137 352 K HN 0.636 nan 8.250 nan 0.000 0.424 353 L N 3.491 124.781 121.223 0.112 0.000 2.376 353 L HA 0.516 4.859 4.340 0.006 0.000 0.275 353 L C -1.159 175.751 176.870 0.066 0.000 0.987 353 L CA 0.153 55.048 54.840 0.092 0.000 0.828 353 L CB 1.658 43.758 42.059 0.068 0.000 1.249 353 L HN 0.828 nan 8.230 nan 0.000 0.409 354 S N 2.842 118.556 115.700 0.025 0.000 2.794 354 S HA 0.556 5.029 4.470 0.006 0.000 0.299 354 S C 0.376 174.927 174.600 -0.083 0.000 1.179 354 S CA -0.876 57.317 58.200 -0.012 0.000 0.838 354 S CB 1.514 64.706 63.200 -0.013 0.000 1.206 354 S HN 0.570 nan 8.310 nan 0.000 0.523 355 K N -0.149 120.197 120.400 -0.089 0.000 2.167 355 K HA 0.113 4.436 4.320 0.006 0.000 0.203 355 K C 0.930 177.410 176.600 -0.200 0.000 1.052 355 K CA 0.700 56.907 56.287 -0.133 0.000 0.956 355 K CB 0.006 32.448 32.500 -0.098 0.000 0.735 355 K HN 0.508 nan 8.250 nan 0.000 0.451 356 R N -0.433 119.964 120.500 -0.173 0.000 2.807 356 R HA 0.199 4.542 4.340 0.006 0.000 0.276 356 R C 0.195 176.402 176.300 -0.155 0.000 0.979 356 R CA -0.416 55.572 56.100 -0.188 0.000 0.928 356 R CB 0.915 31.178 30.300 -0.061 0.000 1.191 356 R HN -0.149 nan 8.270 nan 0.000 0.471 357 F N 0.330 120.289 119.950 0.016 0.000 2.098 357 F HA -0.035 4.495 4.527 0.005 0.000 0.294 357 F C 0.675 176.484 175.800 0.014 0.000 1.107 357 F CA 0.696 58.707 58.000 0.018 0.000 1.234 357 F CB 0.175 39.186 39.000 0.018 0.000 1.002 357 F HN 0.394 nan 8.300 nan 0.000 0.472 358 D N 0.605 121.135 120.400 0.218 0.000 2.264 358 D HA 0.126 4.769 4.640 0.006 0.000 0.249 358 D C 0.058 176.398 176.300 0.067 0.000 1.070 358 D CA -0.176 53.895 54.000 0.118 0.000 0.912 358 D CB 0.944 41.792 40.800 0.081 0.000 1.193 358 D HN 0.026 nan 8.370 nan 0.000 0.427 359 Q N 0.941 120.770 119.800 0.048 0.000 2.447 359 Q HA -0.230 4.113 4.340 0.006 0.000 0.348 359 Q C -1.628 174.374 176.000 0.003 0.000 1.421 359 Q CA 0.812 56.626 55.803 0.019 0.000 0.978 359 Q CB -0.847 27.904 28.738 0.022 0.000 1.191 359 Q HN 0.405 nan 8.270 nan 0.000 0.371 360 D N 0.340 120.735 120.400 -0.008 0.000 2.596 360 D HA 0.516 5.160 4.640 0.006 0.000 0.234 360 D C -0.376 175.899 176.300 -0.042 0.000 1.181 360 D CA -0.594 53.394 54.000 -0.020 0.000 0.856 360 D CB 1.135 41.927 40.800 -0.012 0.000 1.498 360 D HN 0.348 nan 8.370 nan 0.000 0.446 361 I N 1.272 121.817 120.570 -0.042 0.000 2.472 361 I HA 0.138 4.311 4.170 0.006 0.000 0.290 361 I C 0.600 176.700 176.117 -0.028 0.000 1.016 361 I CA -0.394 60.876 61.300 -0.051 0.000 1.348 361 I CB 1.351 39.327 38.000 -0.040 0.000 1.417 361 I HN 0.132 nan 8.210 nan 0.000 0.521 362 S N 4.357 120.042 115.700 -0.026 0.000 2.549 362 S HA 0.105 4.578 4.470 0.006 0.000 0.286 362 S C 1.036 175.639 174.600 0.005 0.000 1.314 362 S CA -0.274 57.926 58.200 0.001 0.000 1.062 362 S CB 1.469 64.671 63.200 0.004 0.000 0.865 362 S HN 0.782 nan 8.310 nan 0.000 0.498 363 A N 3.682 126.518 122.820 0.027 0.000 1.930 363 A HA 0.333 4.657 4.320 0.006 0.000 0.215 363 A C 0.554 178.137 177.584 -0.001 0.000 1.176 363 A CA 0.665 52.721 52.037 0.032 0.000 0.632 363 A CB 0.185 19.248 19.000 0.105 0.000 0.819 363 A HN 0.598 nan 8.150 nan 0.000 0.445 364 V N -1.585 118.335 119.914 0.011 0.000 2.891 364 V HA 0.337 4.460 4.120 0.006 0.000 0.304 364 V C -1.338 174.796 176.094 0.067 0.000 1.171 364 V CA -0.864 61.445 62.300 0.014 0.000 0.943 364 V CB 1.307 33.123 31.823 -0.012 0.000 1.037 364 V HN 0.278 nan 8.190 nan 0.000 0.427 365 C N 3.642 122.993 119.300 0.085 0.000 2.340 365 C HA 0.867 5.330 4.460 0.006 0.000 0.323 365 C C 0.640 175.652 174.990 0.037 0.000 1.260 365 C CA -0.021 59.039 59.018 0.071 0.000 1.464 365 C CB 0.001 27.760 27.740 0.032 0.000 2.156 365 C HN 1.159 nan 8.230 nan 0.000 0.476 366 G N 4.805 113.614 108.800 0.014 0.000 2.437 366 G HA2 0.572 4.535 3.960 0.006 0.000 0.315 366 G HA3 0.572 4.535 3.960 0.006 0.000 0.315 366 G C -0.753 173.989 174.900 -0.264 0.000 1.210 366 G CA -0.149 44.794 45.100 -0.262 0.000 0.943 366 G HN 0.907 nan 8.290 nan 0.000 0.471 367 C N 2.976 122.040 119.300 -0.393 0.000 2.298 367 C HA 0.675 5.138 4.460 0.006 0.000 0.323 367 C C -0.213 174.627 174.990 -0.249 0.000 1.284 367 C CA -0.666 58.198 59.018 -0.257 0.000 1.577 367 C CB -0.077 27.563 27.740 -0.167 0.000 2.249 367 C HN 0.598 nan 8.230 nan 0.000 0.497 368 L N 4.143 125.261 121.223 -0.176 0.000 2.362 368 L HA 0.567 4.910 4.340 0.006 0.000 0.275 368 L C -0.265 176.554 176.870 -0.085 0.000 0.998 368 L CA 0.074 54.790 54.840 -0.206 0.000 0.820 368 L CB 1.259 43.081 42.059 -0.396 0.000 1.270 368 L HN 0.568 nan 8.230 nan 0.000 0.415 369 N N 3.683 122.304 118.700 -0.132 0.000 2.549 369 N HA 0.517 5.260 4.740 0.006 0.000 0.281 369 N C -1.805 173.663 175.510 -0.069 0.000 1.084 369 N CA -0.228 52.809 53.050 -0.021 0.000 0.862 369 N CB 1.198 39.680 38.487 -0.009 0.000 1.333 369 N HN 0.476 nan 8.380 nan 0.000 0.523 370 L N 2.359 123.566 121.223 -0.027 0.000 2.333 370 L HA 0.524 4.867 4.340 0.006 0.000 0.280 370 L C -0.063 176.765 176.870 -0.070 0.000 1.004 370 L CA -0.660 54.132 54.840 -0.081 0.000 0.820 370 L CB 1.979 43.952 42.059 -0.144 0.000 1.247 370 L HN 0.368 nan 8.230 nan 0.000 0.416 371 T N 4.125 118.637 114.554 -0.071 0.000 2.875 371 T HA 0.636 4.990 4.350 0.006 0.000 0.284 371 T C -0.084 174.558 174.700 -0.096 0.000 0.995 371 T CA -0.482 61.577 62.100 -0.068 0.000 1.060 371 T CB 1.503 70.349 68.868 -0.037 0.000 0.967 371 T HN 0.281 nan 8.240 nan 0.000 0.476 372 L N 2.065 123.229 121.223 -0.099 0.000 2.342 372 L HA 0.648 4.991 4.340 0.006 0.000 0.271 372 L C 0.053 176.896 176.870 -0.046 0.000 1.008 372 L CA -1.229 53.556 54.840 -0.092 0.000 0.818 372 L CB 1.663 43.642 42.059 -0.134 0.000 1.296 372 L HN 0.386 nan 8.230 nan 0.000 0.427 373 K N 1.701 122.085 120.400 -0.027 0.000 2.602 373 K HA 0.395 4.718 4.320 0.006 0.000 0.201 373 K C -0.039 176.560 176.600 -0.001 0.000 1.070 373 K CA -0.303 55.977 56.287 -0.012 0.000 1.026 373 K CB 0.404 32.900 32.500 -0.006 0.000 1.534 373 K HN 0.713 nan 8.250 nan 0.000 0.560 374 G N 2.271 111.070 108.800 -0.002 0.000 2.438 374 G HA2 -0.264 3.699 3.960 0.006 0.000 0.191 374 G HA3 -0.264 3.699 3.960 0.006 0.000 0.191 374 G C 0.493 175.412 174.900 0.032 0.000 0.240 374 G CA 1.118 46.225 45.100 0.013 0.000 1.036 374 G HN 1.284 nan 8.290 nan 0.000 0.458 375 S N 0.371 116.105 115.700 0.055 0.000 2.242 375 S HA -0.279 4.194 4.470 0.006 0.000 0.233 375 S C 1.038 175.700 174.600 0.104 0.000 1.183 375 S CA 2.617 60.874 58.200 0.096 0.000 1.639 375 S CB -1.101 62.143 63.200 0.073 0.000 2.135 375 S HN 1.210 nan 8.310 nan 0.000 0.602 376 K N 0.891 121.327 120.400 0.059 0.000 2.123 376 K HA 0.591 4.915 4.320 0.006 0.000 0.259 376 K C -0.171 176.446 176.600 0.029 0.000 0.960 376 K CA -0.548 55.769 56.287 0.051 0.000 0.872 376 K CB 0.994 33.511 32.500 0.029 0.000 1.079 376 K HN 0.448 nan 8.250 nan 0.000 0.440 377 I N 3.827 124.419 120.570 0.036 0.000 2.291 377 I HA 0.000 4.174 4.170 0.006 0.000 0.292 377 I C 1.403 177.511 176.117 -0.015 0.000 1.064 377 I CA -0.134 61.167 61.300 0.003 0.000 1.269 377 I CB 0.942 38.965 38.000 0.038 0.000 1.418 377 I HN 0.573 nan 8.210 nan 0.000 0.485 378 E N 3.819 124.001 120.200 -0.030 0.000 2.014 378 E HA 0.036 4.389 4.350 0.006 0.000 0.190 378 E C 0.331 176.916 176.600 -0.025 0.000 0.980 378 E CA 1.179 57.565 56.400 -0.023 0.000 0.807 378 E CB 0.304 29.990 29.700 -0.024 0.000 0.770 378 E HN 0.528 nan 8.360 nan 0.000 0.451 379 T N -0.100 114.435 114.554 -0.032 0.000 2.893 379 T HA 0.701 5.055 4.350 0.006 0.000 0.291 379 T C -0.864 173.812 174.700 -0.040 0.000 1.028 379 T CA -0.662 61.421 62.100 -0.028 0.000 0.995 379 T CB 2.098 70.954 68.868 -0.019 0.000 1.051 379 T HN 0.127 nan 8.240 nan 0.000 0.470 380 A N 2.534 125.332 122.820 -0.036 0.000 2.411 380 A HA 0.651 4.974 4.320 0.006 0.000 0.285 380 A C -0.360 177.210 177.584 -0.023 0.000 1.129 380 A CA -0.812 51.197 52.037 -0.047 0.000 0.736 380 A CB 0.829 19.790 19.000 -0.066 0.000 1.186 380 A HN 0.675 nan 8.150 nan 0.000 0.445 381 R N 2.479 122.962 120.500 -0.029 0.000 2.239 381 R HA 0.538 4.881 4.340 0.006 0.000 0.332 381 R C -1.354 174.934 176.300 -0.021 0.000 0.988 381 R CA -0.154 55.941 56.100 -0.008 0.000 0.859 381 R CB 1.052 31.347 30.300 -0.007 0.000 1.148 381 R HN 0.678 nan 8.270 nan 0.000 0.482 382 I N 2.369 122.958 120.570 0.032 0.000 2.439 382 I HA 0.375 4.549 4.170 0.006 0.000 0.285 382 I C -0.413 175.734 176.117 0.050 0.000 1.021 382 I CA -0.482 60.836 61.300 0.030 0.000 1.091 382 I CB 1.984 40.098 38.000 0.191 0.000 1.242 382 I HN 0.557 nan 8.210 nan 0.000 0.439 383 A N 6.451 129.191 122.820 -0.132 0.000 2.355 383 A HA 0.923 5.246 4.320 0.006 0.000 0.324 383 A C -1.362 175.993 177.584 -0.381 0.000 1.117 383 A CA -0.328 51.658 52.037 -0.086 0.000 0.785 383 A CB 1.009 19.988 19.000 -0.034 0.000 1.254 383 A HN 0.529 nan 8.150 nan 0.000 0.453 384 F N 0.103 120.062 119.950 0.016 0.000 2.578 384 F HA 0.625 5.156 4.527 0.006 0.000 0.311 384 F C 0.708 176.415 175.800 -0.155 0.000 1.094 384 F CA -0.266 57.657 58.000 -0.129 0.000 0.923 384 F CB 2.800 41.573 39.000 -0.379 0.000 1.230 384 F HN 0.794 nan 8.300 nan 0.000 0.450 385 G N -0.148 108.682 108.800 0.050 0.000 2.432 385 G HA2 0.484 4.448 3.960 0.006 0.000 0.331 385 G HA3 0.484 4.448 3.960 0.006 0.000 0.331 385 G C 0.510 175.378 174.900 -0.053 0.000 1.170 385 G CA -0.383 44.701 45.100 -0.027 0.000 0.943 385 G HN 1.333 nan 8.290 nan 0.000 0.483 386 G N 0.525 109.270 108.800 -0.091 0.000 2.162 386 G HA2 -0.261 3.702 3.960 0.006 0.000 0.260 386 G HA3 -0.261 3.702 3.960 0.006 0.000 0.260 386 G C 1.054 175.850 174.900 -0.174 0.000 0.976 386 G CA 0.857 45.893 45.100 -0.106 0.000 0.655 386 G HN 0.500 nan 8.290 nan 0.000 0.533 387 M N -0.274 119.156 119.600 -0.283 0.000 2.382 387 M HA 0.594 5.078 4.480 0.006 0.000 0.247 387 M C 1.049 177.189 176.300 -0.266 0.000 1.104 387 M CA 1.059 56.087 55.300 -0.454 0.000 1.030 387 M CB -0.011 31.898 32.600 -1.152 0.000 1.424 387 M HN 1.034 nan 8.290 nan 0.000 0.486 388 A N -1.460 121.266 122.820 -0.157 0.000 2.581 388 A HA 0.676 5.000 4.320 0.006 0.000 0.290 388 A C 0.817 178.347 177.584 -0.089 0.000 1.119 388 A CA -0.112 51.898 52.037 -0.046 0.000 0.670 388 A CB -0.333 18.733 19.000 0.111 0.000 1.280 388 A HN 0.224 nan 8.150 nan 0.000 0.425 389 G N -1.052 107.693 108.800 -0.091 0.000 2.653 389 G HA2 0.354 4.317 3.960 0.006 0.000 0.212 389 G HA3 0.354 4.317 3.960 0.006 0.000 0.212 389 G C 0.297 175.208 174.900 0.019 0.000 1.138 389 G CA 1.498 46.515 45.100 -0.138 0.000 0.782 389 G HN 1.429 nan 8.290 nan 0.000 0.535 390 V N -0.460 119.462 119.914 0.013 0.000 3.204 390 V HA 0.495 4.619 4.120 0.006 0.000 0.298 390 V C -2.535 173.529 176.094 -0.050 0.000 1.328 390 V CA -1.838 60.463 62.300 0.002 0.000 1.035 390 V CB 3.053 34.929 31.823 0.089 0.000 1.095 390 V HN -0.045 nan 8.190 nan 0.000 0.442 391 P HA 0.514 nan 4.420 nan 0.000 0.280 391 P C -1.822 175.494 177.300 0.025 0.000 1.244 391 P CA -0.256 62.764 63.100 -0.132 0.000 0.784 391 P CB 0.538 32.040 31.700 -0.329 0.000 0.913 392 K N 0.996 121.493 120.400 0.161 0.000 2.575 392 K HA 0.521 4.844 4.320 0.006 0.000 0.279 392 K C -0.711 176.083 176.600 0.323 0.000 0.969 392 K CA -1.186 55.244 56.287 0.239 0.000 0.868 392 K CB 1.552 34.209 32.500 0.261 0.000 1.457 392 K HN 0.121 nan 8.250 nan 0.000 0.426 393 R N 0.563 121.205 120.500 0.238 0.000 2.641 393 R HA 0.311 4.654 4.340 0.006 0.000 0.269 393 R C -0.082 176.365 176.300 0.245 0.000 1.074 393 R CA -0.174 56.065 56.100 0.232 0.000 1.133 393 R CB 0.781 31.166 30.300 0.142 0.000 1.029 393 R HN 0.749 nan 8.270 nan 0.000 0.488 394 A N 2.219 125.220 122.820 0.302 0.000 3.126 394 A HA 0.336 4.660 4.320 0.006 0.000 0.268 394 A C 1.399 179.042 177.584 0.098 0.000 1.605 394 A CA 0.188 52.308 52.037 0.138 0.000 1.305 394 A CB -0.393 18.839 19.000 0.386 0.000 1.160 394 A HN 0.920 nan 8.150 nan 0.000 0.609 395 A N 1.757 124.590 122.820 0.021 0.000 1.879 395 A HA -0.163 4.160 4.320 0.006 0.000 0.222 395 A C 2.528 180.128 177.584 0.027 0.000 1.368 395 A CA 2.825 54.874 52.037 0.020 0.000 0.707 395 A CB -1.289 17.706 19.000 -0.008 0.000 0.846 395 A HN 1.640 nan 8.150 nan 0.000 0.468 396 A N -2.179 120.644 122.820 0.005 0.000 1.948 396 A HA -0.102 4.221 4.320 0.006 0.000 0.220 396 A C 2.090 179.724 177.584 0.084 0.000 1.177 396 A CA 2.081 54.132 52.037 0.023 0.000 0.636 396 A CB -0.708 18.293 19.000 0.003 0.000 0.815 396 A HN 0.854 nan 8.150 nan 0.000 0.449 397 F N 0.555 120.490 119.950 -0.026 0.000 2.128 397 F HA -0.064 4.466 4.527 0.006 0.000 0.295 397 F C 2.199 178.015 175.800 0.027 0.000 1.100 397 F CA 1.881 59.890 58.000 0.015 0.000 1.260 397 F CB -0.437 38.596 39.000 0.055 0.000 1.009 397 F HN 0.358 nan 8.300 nan 0.000 0.476 398 E N 0.325 120.551 120.200 0.042 0.000 2.033 398 E HA -0.292 4.061 4.350 0.006 0.000 0.199 398 E C 2.349 178.885 176.600 -0.107 0.000 1.011 398 E CA 1.281 57.651 56.400 -0.051 0.000 0.815 398 E CB -0.588 29.129 29.700 0.029 0.000 0.755 398 E HN 0.479 nan 8.360 nan 0.000 0.451 399 A N 1.711 124.499 122.820 -0.053 0.000 1.848 399 A HA -0.247 4.077 4.320 0.006 0.000 0.217 399 A C 2.439 179.976 177.584 -0.078 0.000 1.220 399 A CA 2.335 54.343 52.037 -0.048 0.000 0.645 399 A CB -1.221 17.765 19.000 -0.023 0.000 0.842 399 A HN 0.352 nan 8.150 nan 0.000 0.451 400 A N -1.911 120.858 122.820 -0.085 0.000 2.255 400 A HA -0.024 4.300 4.320 0.006 0.000 0.218 400 A C 1.881 179.383 177.584 -0.135 0.000 1.175 400 A CA 1.783 53.766 52.037 -0.090 0.000 0.682 400 A CB -0.453 18.506 19.000 -0.068 0.000 0.784 400 A HN 0.468 nan 8.150 nan 0.000 0.482 401 L N -0.623 120.486 121.223 -0.191 0.000 2.298 401 L HA 0.301 4.644 4.340 0.006 0.000 0.209 401 L C 0.983 177.800 176.870 -0.088 0.000 1.084 401 L CA 0.390 55.114 54.840 -0.195 0.000 0.816 401 L CB -0.293 41.570 42.059 -0.326 0.000 0.967 401 L HN 0.347 nan 8.230 nan 0.000 0.460 402 I N 0.040 120.567 120.570 -0.073 0.000 2.948 402 I HA 0.013 4.186 4.170 0.006 0.000 0.303 402 I C 1.748 177.852 176.117 -0.021 0.000 1.224 402 I CA 1.082 62.359 61.300 -0.039 0.000 1.442 402 I CB -0.358 37.621 38.000 -0.034 0.000 1.328 402 I HN 0.509 nan 8.210 nan 0.000 0.578 403 G N 3.884 112.679 108.800 -0.008 0.000 2.412 403 G HA2 -0.257 3.707 3.960 0.006 0.000 0.252 403 G HA3 -0.257 3.707 3.960 0.006 0.000 0.252 403 G C 0.511 175.418 174.900 0.011 0.000 1.038 403 G CA -0.113 44.988 45.100 0.001 0.000 0.628 403 G HN 0.608 nan 8.290 nan 0.000 0.531 404 Q N 1.098 120.904 119.800 0.010 0.000 2.492 404 Q HA 0.329 4.673 4.340 0.006 0.000 0.238 404 Q C -0.120 175.913 176.000 0.055 0.000 1.045 404 Q CA -0.112 55.705 55.803 0.022 0.000 0.934 404 Q CB 0.357 29.099 28.738 0.007 0.000 1.276 404 Q HN 0.406 nan 8.270 nan 0.000 0.521 405 D N 0.370 120.805 120.400 0.058 0.000 2.341 405 D HA 0.079 4.722 4.640 0.006 0.000 0.245 405 D C -0.787 175.601 176.300 0.147 0.000 1.106 405 D CA -0.087 53.967 54.000 0.091 0.000 0.905 405 D CB 0.297 41.133 40.800 0.059 0.000 1.202 405 D HN 0.255 nan 8.370 nan 0.000 0.426 406 F N 3.583 123.548 119.950 0.025 0.000 2.605 406 F HA 0.268 4.799 4.527 0.006 0.000 0.352 406 F C 0.223 176.053 175.800 0.050 0.000 1.236 406 F CA -0.204 57.822 58.000 0.044 0.000 1.267 406 F CB -0.302 38.732 39.000 0.057 0.000 1.632 406 F HN 0.049 nan 8.300 nan 0.000 0.639 407 R N 2.245 122.615 120.500 -0.215 0.000 2.854 407 R HA 0.183 4.527 4.340 0.006 0.000 0.271 407 R C 1.168 177.325 176.300 -0.238 0.000 0.994 407 R CA -0.687 55.287 56.100 -0.209 0.000 0.945 407 R CB 1.778 32.035 30.300 -0.072 0.000 1.194 407 R HN 0.541 nan 8.270 nan 0.000 0.476 408 E N 1.119 121.210 120.200 -0.182 0.000 2.049 408 E HA -0.278 4.075 4.350 0.006 0.000 0.198 408 E C 0.733 177.298 176.600 -0.059 0.000 1.007 408 E CA 2.566 58.895 56.400 -0.119 0.000 0.809 408 E CB 0.056 29.714 29.700 -0.071 0.000 0.749 408 E HN 0.673 nan 8.360 nan 0.000 0.450 409 D N -0.108 120.267 120.400 -0.042 0.000 2.182 409 D HA -0.226 4.417 4.640 0.006 0.000 0.201 409 D C 2.031 178.328 176.300 -0.004 0.000 0.986 409 D CA 2.144 56.135 54.000 -0.014 0.000 0.847 409 D CB -1.209 39.586 40.800 -0.009 0.000 0.942 409 D HN 0.433 nan 8.370 nan 0.000 0.467 410 T N -0.683 113.861 114.554 -0.016 0.000 2.708 410 T HA -0.127 4.227 4.350 0.006 0.000 0.266 410 T C 2.048 176.759 174.700 0.019 0.000 1.037 410 T CA 0.850 62.949 62.100 -0.002 0.000 1.146 410 T CB -0.450 68.415 68.868 -0.004 0.000 0.865 410 T HN 0.063 nan 8.240 nan 0.000 0.435 411 I N 2.809 123.390 120.570 0.019 0.000 2.179 411 I HA -0.089 4.085 4.170 0.006 0.000 0.242 411 I C 3.212 179.411 176.117 0.136 0.000 1.088 411 I CA 1.290 62.650 61.300 0.100 0.000 1.357 411 I CB -1.851 36.212 38.000 0.106 0.000 1.051 411 I HN 0.376 nan 8.210 nan 0.000 0.409 412 A N 0.901 123.765 122.820 0.073 0.000 1.948 412 A HA -0.181 4.142 4.320 0.006 0.000 0.220 412 A C 2.474 180.101 177.584 0.073 0.000 1.177 412 A CA 2.197 54.273 52.037 0.065 0.000 0.636 412 A CB -0.690 18.329 19.000 0.032 0.000 0.815 412 A HN 0.456 nan 8.150 nan 0.000 0.449 413 A N -1.085 121.774 122.820 0.066 0.000 2.067 413 A HA 0.428 4.751 4.320 0.006 0.000 0.217 413 A C 2.195 179.832 177.584 0.089 0.000 1.156 413 A CA 1.383 53.455 52.037 0.059 0.000 0.683 413 A CB -0.483 18.538 19.000 0.036 0.000 0.808 413 A HN 0.992 nan 8.150 nan 0.000 0.455 414 A N -0.399 122.507 122.820 0.143 0.000 2.195 414 A HA 0.305 4.628 4.320 0.006 0.000 0.210 414 A C 1.857 179.657 177.584 0.360 0.000 1.165 414 A CA 0.362 52.529 52.037 0.218 0.000 0.806 414 A CB -0.449 18.628 19.000 0.129 0.000 0.847 414 A HN 0.417 nan 8.150 nan 0.000 0.482 415 L N -0.158 121.228 121.223 0.272 0.000 2.010 415 L HA -0.225 4.119 4.340 0.006 0.000 0.219 415 L C -0.457 176.437 176.870 0.040 0.000 1.077 415 L CA 2.028 56.929 54.840 0.103 0.000 0.773 415 L CB -1.904 40.174 42.059 0.031 0.000 0.892 415 L HN 0.206 nan 8.230 nan 0.000 0.436 416 P HA -0.204 nan 4.420 nan 0.000 0.218 416 P C 1.822 179.140 177.300 0.030 0.000 1.146 416 P CA 1.396 64.511 63.100 0.026 0.000 0.820 416 P CB -0.034 31.686 31.700 0.033 0.000 0.778 417 L N -1.991 119.288 121.223 0.093 0.000 2.265 417 L HA -0.149 4.195 4.340 0.006 0.000 0.215 417 L C 2.332 179.215 176.870 0.021 0.000 1.117 417 L CA 0.897 55.791 54.840 0.090 0.000 0.782 417 L CB -0.746 41.427 42.059 0.190 0.000 0.914 417 L HN 0.007 nan 8.230 nan 0.000 0.441 418 L N -0.346 120.855 121.223 -0.038 0.000 2.046 418 L HA -0.204 4.140 4.340 0.006 0.000 0.208 418 L C 2.715 179.543 176.870 -0.069 0.000 1.077 418 L CA 1.152 55.920 54.840 -0.120 0.000 0.747 418 L CB -0.555 41.357 42.059 -0.245 0.000 0.896 418 L HN 0.269 nan 8.230 nan 0.000 0.432 419 A N -1.123 121.666 122.820 -0.051 0.000 2.225 419 A HA -0.208 4.116 4.320 0.006 0.000 0.215 419 A C 2.104 179.663 177.584 -0.041 0.000 1.164 419 A CA 1.323 53.341 52.037 -0.033 0.000 0.710 419 A CB -0.274 18.709 19.000 -0.027 0.000 0.780 419 A HN 0.547 nan 8.150 nan 0.000 0.473 420 Q N -1.292 118.469 119.800 -0.065 0.000 2.349 420 Q HA -0.034 4.309 4.340 0.006 0.000 0.209 420 Q C 0.954 176.861 176.000 -0.156 0.000 0.920 420 Q CA 0.553 56.310 55.803 -0.077 0.000 0.901 420 Q CB 0.164 28.871 28.738 -0.050 0.000 1.021 420 Q HN 0.541 nan 8.270 nan 0.000 0.519 421 D N -0.136 120.095 120.400 -0.281 0.000 2.149 421 D HA -0.019 4.624 4.640 0.006 0.000 0.201 421 D C -0.058 175.754 176.300 -0.813 0.000 0.972 421 D CA 1.123 54.751 54.000 -0.621 0.000 0.835 421 D CB 0.337 40.599 40.800 -0.897 0.000 0.966 421 D HN 0.023 nan 8.370 nan 0.000 0.476 422 F N -1.250 118.648 119.950 -0.088 0.000 2.603 422 F HA 0.386 4.916 4.527 0.006 0.000 0.317 422 F C 0.217 175.958 175.800 -0.097 0.000 1.066 422 F CA -0.884 57.054 58.000 -0.102 0.000 0.941 422 F CB 2.220 41.120 39.000 -0.166 0.000 1.291 422 F HN -0.536 nan 8.300 nan 0.000 0.472 423 T N 2.324 116.961 114.554 0.138 0.000 3.209 423 T HA 0.370 4.723 4.350 0.006 0.000 0.366 423 T C -2.585 172.119 174.700 0.008 0.000 1.293 423 T CA -1.188 60.938 62.100 0.043 0.000 1.417 423 T CB 0.366 69.245 68.868 0.019 0.000 1.013 423 T HN 0.173 nan 8.240 nan 0.000 0.572 424 P HA 0.351 nan 4.420 nan 0.000 0.271 424 P C -0.237 177.031 177.300 -0.054 0.000 1.233 424 P CA -0.733 62.326 63.100 -0.068 0.000 0.789 424 P CB 0.673 32.309 31.700 -0.107 0.000 0.951 425 L N 0.213 121.396 121.223 -0.066 0.000 2.448 425 L HA 0.446 4.790 4.340 0.006 0.000 0.258 425 L C 0.407 177.255 176.870 -0.036 0.000 1.104 425 L CA 0.266 55.073 54.840 -0.055 0.000 0.800 425 L CB 1.060 43.073 42.059 -0.076 0.000 1.241 425 L HN 0.290 nan 8.230 nan 0.000 0.472 426 S N -0.082 115.602 115.700 -0.027 0.000 2.513 426 S HA 0.739 5.212 4.470 0.006 0.000 0.299 426 S C -1.488 173.101 174.600 -0.018 0.000 1.087 426 S CA -0.592 57.598 58.200 -0.015 0.000 1.012 426 S CB 1.448 64.642 63.200 -0.011 0.000 1.044 426 S HN 0.733 nan 8.310 nan 0.000 0.485 427 D N 1.051 121.443 120.400 -0.014 0.000 2.865 427 D HA 0.095 4.739 4.640 0.006 0.000 0.343 427 D C 1.024 177.315 176.300 -0.015 0.000 1.372 427 D CA -0.683 53.309 54.000 -0.015 0.000 0.862 427 D CB -0.392 40.398 40.800 -0.016 0.000 1.425 427 D HN 0.413 nan 8.370 nan 0.000 0.501 428 M N 0.120 119.711 119.600 -0.015 0.000 2.267 428 M HA 0.004 4.487 4.480 0.006 0.000 0.263 428 M C 1.219 177.504 176.300 -0.025 0.000 1.063 428 M CA 1.554 56.842 55.300 -0.020 0.000 1.090 428 M CB -1.030 31.561 32.600 -0.015 0.000 1.392 428 M HN 0.470 nan 8.290 nan 0.000 0.422 429 R N 1.149 121.638 120.500 -0.017 0.000 2.115 429 R HA 0.356 4.699 4.340 0.006 0.000 0.226 429 R C 0.607 176.899 176.300 -0.014 0.000 1.100 429 R CA 1.018 57.108 56.100 -0.016 0.000 0.980 429 R CB 0.016 30.315 30.300 -0.003 0.000 0.875 429 R HN 0.609 nan 8.270 nan 0.000 0.445 430 A N -0.368 122.454 122.820 0.002 0.000 2.590 430 A HA 0.367 4.690 4.320 0.006 0.000 0.294 430 A C -0.913 176.698 177.584 0.044 0.000 1.046 430 A CA -0.813 51.247 52.037 0.039 0.000 0.684 430 A CB 0.834 19.955 19.000 0.200 0.000 1.279 430 A HN 0.126 nan 8.150 nan 0.000 0.415 431 S N 0.927 116.661 115.700 0.058 0.000 2.601 431 S HA 0.588 5.061 4.470 0.006 0.000 0.271 431 S C 1.392 176.032 174.600 0.066 0.000 1.305 431 S CA 0.179 58.407 58.200 0.047 0.000 1.022 431 S CB 1.449 64.669 63.200 0.034 0.000 0.940 431 S HN 2.216 nan 8.310 nan 0.000 0.525 432 A N 2.654 125.486 122.820 0.021 0.000 1.892 432 A HA -0.009 4.314 4.320 0.006 0.000 0.218 432 A C 2.419 180.005 177.584 0.003 0.000 1.188 432 A CA 2.225 54.260 52.037 -0.003 0.000 0.631 432 A CB -1.754 17.237 19.000 -0.014 0.000 0.822 432 A HN 1.430 nan 8.150 nan 0.000 0.447 433 A N -1.601 121.234 122.820 0.026 0.000 1.883 433 A HA -0.147 4.176 4.320 0.006 0.000 0.217 433 A C 2.182 179.789 177.584 0.038 0.000 1.186 433 A CA 1.818 53.868 52.037 0.023 0.000 0.624 433 A CB -0.897 18.123 19.000 0.033 0.000 0.822 433 A HN 0.790 nan 8.150 nan 0.000 0.444 434 Y N 0.444 120.716 120.300 -0.046 0.000 2.181 434 Y HA -0.193 4.360 4.550 0.006 0.000 0.288 434 Y C 2.524 178.388 175.900 -0.060 0.000 1.146 434 Y CA 2.000 60.071 58.100 -0.047 0.000 1.164 434 Y CB -0.334 38.099 38.460 -0.044 0.000 0.982 434 Y HN 0.242 nan 8.280 nan 0.000 0.515 435 R N -0.797 119.653 120.500 -0.083 0.000 2.083 435 R HA -0.239 4.104 4.340 0.006 0.000 0.237 435 R C 2.280 178.423 176.300 -0.262 0.000 1.137 435 R CA 1.933 57.907 56.100 -0.209 0.000 0.951 435 R CB -0.507 29.721 30.300 -0.120 0.000 0.851 435 R HN 0.412 nan 8.270 nan 0.000 0.434 436 M N 1.285 120.776 119.600 -0.182 0.000 2.084 436 M HA -0.212 4.272 4.480 0.006 0.000 0.259 436 M C 1.787 177.966 176.300 -0.201 0.000 1.072 436 M CA 1.761 56.953 55.300 -0.179 0.000 1.107 436 M CB -0.743 31.793 32.600 -0.106 0.000 1.299 436 M HN 0.027 nan 8.290 nan 0.000 0.413 437 N N -0.207 118.391 118.700 -0.170 0.000 2.417 437 N HA -0.154 4.590 4.740 0.006 0.000 0.187 437 N C 1.295 176.675 175.510 -0.216 0.000 1.027 437 N CA 1.548 54.504 53.050 -0.156 0.000 0.891 437 N CB -0.008 38.419 38.487 -0.101 0.000 0.956 437 N HN 0.556 nan 8.380 nan 0.000 0.442 438 A N 0.321 122.946 122.820 -0.325 0.000 1.924 438 A HA 0.303 4.627 4.320 0.006 0.000 0.211 438 A C 2.376 179.857 177.584 -0.171 0.000 1.198 438 A CA 0.971 52.813 52.037 -0.326 0.000 0.657 438 A CB -0.698 17.988 19.000 -0.525 0.000 0.852 438 A HN 0.314 nan 8.150 nan 0.000 0.454 439 A N -0.050 122.641 122.820 -0.214 0.000 1.917 439 A HA -0.289 4.034 4.320 0.006 0.000 0.219 439 A C 2.108 179.633 177.584 -0.099 0.000 1.182 439 A CA 1.983 53.899 52.037 -0.202 0.000 0.633 439 A CB -0.657 17.939 19.000 -0.673 0.000 0.819 439 A HN 0.653 nan 8.150 nan 0.000 0.448 440 Q N -0.975 118.731 119.800 -0.157 0.000 2.079 440 Q HA -0.006 4.337 4.340 0.006 0.000 0.200 440 Q C 2.399 178.372 176.000 -0.045 0.000 0.974 440 Q CA 1.213 56.944 55.803 -0.121 0.000 0.840 440 Q CB -0.363 28.306 28.738 -0.115 0.000 0.898 440 Q HN 0.689 nan 8.270 nan 0.000 0.430 441 A N 0.583 123.369 122.820 -0.055 0.000 2.019 441 A HA -0.171 4.153 4.320 0.006 0.000 0.219 441 A C 1.994 179.579 177.584 0.001 0.000 1.164 441 A CA 1.173 53.190 52.037 -0.034 0.000 0.644 441 A CB -0.438 18.521 19.000 -0.068 0.000 0.805 441 A HN 0.300 nan 8.150 nan 0.000 0.449 442 M N -0.642 118.991 119.600 0.054 0.000 2.159 442 M HA -0.146 4.338 4.480 0.006 0.000 0.263 442 M C 2.501 178.948 176.300 0.244 0.000 1.063 442 M CA 1.348 56.732 55.300 0.141 0.000 1.110 442 M CB -0.340 32.444 32.600 0.306 0.000 1.374 442 M HN 0.492 nan 8.290 nan 0.000 0.411 443 A N 0.527 123.474 122.820 0.211 0.000 1.877 443 A HA -0.139 4.184 4.320 0.006 0.000 0.216 443 A C 2.064 179.788 177.584 0.232 0.000 1.186 443 A CA 1.412 53.599 52.037 0.251 0.000 0.620 443 A CB -0.984 18.128 19.000 0.186 0.000 0.822 443 A HN 0.460 nan 8.150 nan 0.000 0.443 444 L N -1.256 120.047 121.223 0.133 0.000 2.083 444 L HA -0.194 4.149 4.340 0.006 0.000 0.209 444 L C 2.800 179.736 176.870 0.109 0.000 1.083 444 L CA 1.590 56.488 54.840 0.097 0.000 0.752 444 L CB -0.540 41.544 42.059 0.043 0.000 0.899 444 L HN 0.445 nan 8.230 nan 0.000 0.433 445 R N -0.489 120.068 120.500 0.095 0.000 2.082 445 R HA -0.257 4.086 4.340 0.006 0.000 0.234 445 R C 2.438 178.867 176.300 0.214 0.000 1.136 445 R CA 2.104 58.230 56.100 0.042 0.000 0.935 445 R CB -0.605 29.555 30.300 -0.234 0.000 0.842 445 R HN 0.191 nan 8.270 nan 0.000 0.430 446 Y N 0.877 121.345 120.300 0.281 0.000 2.062 446 Y HA -0.370 4.183 4.550 0.006 0.000 0.276 446 Y C 2.140 178.208 175.900 0.279 0.000 1.189 446 Y CA 2.301 60.610 58.100 0.348 0.000 1.130 446 Y CB -0.393 38.280 38.460 0.356 0.000 0.959 446 Y HN -0.084 nan 8.280 nan 0.000 0.499 447 V N 0.718 120.872 119.914 0.400 0.000 2.255 447 V HA -0.360 3.763 4.120 0.006 0.000 0.247 447 V C 2.326 178.463 176.094 0.072 0.000 1.051 447 V CA 2.382 64.759 62.300 0.128 0.000 1.018 447 V CB -0.854 30.878 31.823 -0.151 0.000 0.641 447 V HN 0.372 nan 8.190 nan 0.000 0.445 448 R N -0.087 120.448 120.500 0.059 0.000 2.103 448 R HA -0.223 4.120 4.340 0.006 0.000 0.242 448 R C 2.389 178.711 176.300 0.038 0.000 1.142 448 R CA 1.892 58.011 56.100 0.032 0.000 0.960 448 R CB -0.427 29.886 30.300 0.021 0.000 0.858 448 R HN 0.655 nan 8.270 nan 0.000 0.439 449 E N 1.086 121.315 120.200 0.048 0.000 2.017 449 E HA -0.147 4.206 4.350 0.006 0.000 0.193 449 E C 2.105 178.706 176.600 0.001 0.000 0.997 449 E CA 0.896 57.312 56.400 0.026 0.000 0.804 449 E CB -0.008 29.723 29.700 0.051 0.000 0.757 449 E HN 0.255 nan 8.360 nan 0.000 0.448 450 L N 0.918 122.128 121.223 -0.022 0.000 2.189 450 L HA -0.162 4.181 4.340 0.006 0.000 0.214 450 L C 2.443 179.364 176.870 0.085 0.000 1.097 450 L CA 1.256 56.104 54.840 0.014 0.000 0.764 450 L CB -0.410 41.699 42.059 0.083 0.000 0.900 450 L HN 0.178 nan 8.230 nan 0.000 0.436 451 S N -0.241 115.514 115.700 0.091 0.000 2.710 451 S HA 0.144 4.617 4.470 0.006 0.000 0.224 451 S C 1.333 175.957 174.600 0.040 0.000 0.948 451 S CA 0.258 58.502 58.200 0.074 0.000 0.949 451 S CB -0.130 63.099 63.200 0.048 0.000 0.778 451 S HN 0.565 nan 8.310 nan 0.000 0.498 452 G N 0.817 109.635 108.800 0.029 0.000 2.221 452 G HA2 -0.274 3.689 3.960 0.006 0.000 0.265 452 G HA3 -0.274 3.689 3.960 0.006 0.000 0.265 452 G C -0.280 174.628 174.900 0.013 0.000 1.041 452 G CA 0.466 45.575 45.100 0.016 0.000 0.807 452 G HN 0.764 nan 8.290 nan 0.000 0.502 453 E N -0.122 120.087 120.200 0.014 0.000 2.227 453 E HA 0.715 5.068 4.350 0.006 0.000 0.268 453 E C 0.604 177.209 176.600 0.008 0.000 0.990 453 E CA -0.421 55.985 56.400 0.010 0.000 0.856 453 E CB 1.166 30.872 29.700 0.009 0.000 1.159 453 E HN 0.724 nan 8.360 nan 0.000 0.401 454 A N 2.783 125.605 122.820 0.005 0.000 2.404 454 A HA 0.285 4.608 4.320 0.006 0.000 0.273 454 A C 0.149 177.734 177.584 0.001 0.000 1.144 454 A CA -0.288 51.751 52.037 0.003 0.000 0.806 454 A CB 0.687 19.688 19.000 0.002 0.000 1.080 454 A HN 0.447 nan 8.150 nan 0.000 0.509 455 V N 2.038 121.953 119.914 0.000 0.000 3.426 455 V HA 0.284 4.408 4.120 0.006 0.000 0.271 455 V C 1.011 177.096 176.094 -0.015 0.000 1.530 455 V CA 0.954 63.248 62.300 -0.010 0.000 1.021 455 V CB 0.364 32.179 31.823 -0.014 0.000 0.824 455 V HN 1.004 nan 8.190 nan 0.000 0.432 456 A N -0.139 122.678 122.820 -0.006 0.000 2.258 456 A HA 0.557 4.880 4.320 0.006 0.000 0.316 456 A C 0.944 178.517 177.584 -0.018 0.000 1.279 456 A CA -0.034 51.998 52.037 -0.009 0.000 0.876 456 A CB 1.484 20.485 19.000 0.001 0.000 1.170 456 A HN 0.006 nan 8.150 nan 0.000 0.520 457 V N 3.231 123.142 119.914 -0.006 0.000 2.469 457 V HA -0.214 3.909 4.120 0.006 0.000 0.251 457 V C 2.162 178.210 176.094 -0.076 0.000 1.064 457 V CA 2.205 64.504 62.300 -0.001 0.000 1.066 457 V CB -0.526 31.350 31.823 0.088 0.000 0.667 457 V HN 0.860 nan 8.190 nan 0.000 0.461 458 L N -0.583 120.536 121.223 -0.172 0.000 2.551 458 L HA -0.067 4.277 4.340 0.006 0.000 0.228 458 L C 1.914 178.711 176.870 -0.123 0.000 1.153 458 L CA 0.987 55.689 54.840 -0.230 0.000 0.851 458 L CB -0.337 41.515 42.059 -0.345 0.000 0.959 458 L HN 0.410 nan 8.230 nan 0.000 0.451 459 E N -0.896 119.260 120.200 -0.074 0.000 2.481 459 E HA 0.087 4.440 4.350 0.006 0.000 0.198 459 E C 0.026 176.606 176.600 -0.033 0.000 1.027 459 E CA -0.230 56.142 56.400 -0.048 0.000 0.900 459 E CB 0.807 30.488 29.700 -0.031 0.000 0.993 459 E HN 0.126 nan 8.360 nan 0.000 0.482 460 V N 3.195 123.090 119.914 -0.032 0.000 2.470 460 V HA 0.056 4.179 4.120 0.006 0.000 0.276 460 V C 0.270 176.354 176.094 -0.016 0.000 1.040 460 V CA 0.167 62.457 62.300 -0.017 0.000 1.008 460 V CB 0.514 32.333 31.823 -0.008 0.000 0.990 460 V HN 0.212 nan 8.190 nan 0.000 0.477 461 M N 5.652 125.246 119.600 -0.011 0.000 2.318 461 M HA 0.502 4.985 4.480 0.006 0.000 0.347 461 M C -1.541 174.758 176.300 -0.001 0.000 1.175 461 M CA -2.125 53.171 55.300 -0.008 0.000 1.075 461 M CB 0.070 32.665 32.600 -0.008 0.000 1.614 461 M HN 0.424 nan 8.290 nan 0.000 0.456 462 P HA 0.000 nan 4.420 nan 0.000 0.216 462 P CA 0.000 63.104 63.100 0.006 0.000 0.800 462 P CB 0.000 31.706 31.700 0.009 0.000 0.726