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 3g0t_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXNFPIDEKL IREKQNELHI KDLGXASIRD LVALVTNLEK ATGTKFCRXE DATA SEQUENCE XGVPGLPAPQ IGIETEIQKL REGVASIYPN LDGLPELKQE ASRFAKLFVN DATA SEQUENCE IDIPARACVP TVGSXQGCFV SFLVANRTHK NREYGTLFID PGFNLNKLQC DATA SEQUENCE RILGQKFESF DLFEYRGEKL REKLESYLQT GQFCSIIYSN PNNPTWQCXT DATA SEQUENCE DEELRIIGEL ATKHDVIVIE DLAYFGXDFR KDYSHPGEPL YQPSVANYTD DATA SEQUENCE NYILALSSSX AFSYAGQRIG VLXISGKLYE REYPDLEESF GRLRFGEALS DATA SEQUENCE SSALYALSSG ATHSAQWGXA AXLKACNDGE YNFRDSVIEY GRKARIXKKX DATA SEQUENCE FLDNGFNIVY DKDGNEPLAD GFYFTVGYKG XDSSKLIEKF VRYGXCAITL DATA SEQUENCE KTTGSKRNEA XRICTSLLPE SQFPDLEKRL QXLNAEG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.849 174.900 -0.085 0.000 0.946 0 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 3 F N 1.665 121.592 119.950 -0.037 0.000 2.425 3 F HA 0.567 5.094 4.527 -0.000 0.000 0.331 3 F C -1.256 174.511 175.800 -0.054 0.000 1.085 3 F CA -1.183 56.768 58.000 -0.082 0.000 1.028 3 F CB 0.741 39.714 39.000 -0.046 0.000 1.177 3 F HN 0.186 nan 8.300 nan 0.000 0.487 4 P HA 0.248 nan 4.420 nan 0.000 0.274 4 P C -0.281 176.938 177.300 -0.135 0.000 1.237 4 P CA -0.180 62.758 63.100 -0.270 0.000 0.793 4 P CB 1.056 32.412 31.700 -0.572 0.000 0.977 5 I N -0.080 120.445 120.570 -0.076 0.000 2.754 5 I HA 0.062 4.232 4.170 -0.000 0.000 0.285 5 I C 1.381 177.467 176.117 -0.052 0.000 1.166 5 I CA 0.373 61.644 61.300 -0.048 0.000 1.417 5 I CB -0.023 38.020 38.000 0.071 0.000 1.382 5 I HN 0.463 nan 8.210 nan 0.000 0.588 6 D N 3.679 124.056 120.400 -0.038 0.000 2.450 6 D HA 0.079 4.719 4.640 -0.000 0.000 0.247 6 D C 1.054 177.350 176.300 -0.007 0.000 1.162 6 D CA -0.114 53.871 54.000 -0.025 0.000 0.879 6 D CB 0.530 41.317 40.800 -0.021 0.000 1.163 6 D HN 0.665 nan 8.370 nan 0.000 0.472 7 E N 0.898 121.095 120.200 -0.006 0.000 2.160 7 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 7 E C 2.892 179.499 176.600 0.011 0.000 0.991 7 E CA 1.802 58.207 56.400 0.007 0.000 0.810 7 E CB -0.523 29.183 29.700 0.010 0.000 0.742 7 E HN 0.789 nan 8.360 nan 0.000 0.466 8 K N 0.496 120.899 120.400 0.005 0.000 2.025 8 K HA 0.004 4.324 4.320 -0.000 0.000 0.207 8 K C 2.115 178.717 176.600 0.005 0.000 1.049 8 K CA 1.537 57.827 56.287 0.005 0.000 0.933 8 K CB -1.126 31.375 32.500 0.001 0.000 0.714 8 K HN 0.239 nan 8.250 nan 0.000 0.438 9 L N 0.617 121.843 121.223 0.005 0.000 2.042 9 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 9 L C 2.415 179.293 176.870 0.014 0.000 1.076 9 L CA 1.728 56.572 54.840 0.007 0.000 0.749 9 L CB -0.268 41.796 42.059 0.008 0.000 0.893 9 L HN 0.471 nan 8.230 nan 0.000 0.432 10 I N -1.566 119.019 120.570 0.026 0.000 2.252 10 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 10 I C 2.669 178.798 176.117 0.020 0.000 1.102 10 I CA 0.976 62.298 61.300 0.036 0.000 1.385 10 I CB -0.414 37.620 38.000 0.057 0.000 1.064 10 I HN 0.083 nan 8.210 nan 0.000 0.414 11 R N 0.359 120.868 120.500 0.015 0.000 2.073 11 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 11 R C 2.090 178.387 176.300 -0.005 0.000 1.134 11 R CA 1.556 57.661 56.100 0.009 0.000 0.952 11 R CB -1.150 29.156 30.300 0.010 0.000 0.850 11 R HN 0.587 nan 8.270 nan 0.000 0.433 12 E N 0.302 120.498 120.200 -0.007 0.000 2.051 12 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 12 E C 2.237 178.816 176.600 -0.034 0.000 0.991 12 E CA 1.112 57.501 56.400 -0.019 0.000 0.799 12 E CB -0.088 29.604 29.700 -0.015 0.000 0.748 12 E HN 0.207 nan 8.360 nan 0.000 0.449 13 K N 0.835 121.219 120.400 -0.027 0.000 2.097 13 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 13 K C 2.106 178.675 176.600 -0.051 0.000 1.050 13 K CA 1.006 57.270 56.287 -0.039 0.000 0.938 13 K CB -0.222 32.262 32.500 -0.027 0.000 0.718 13 K HN 0.256 nan 8.250 nan 0.000 0.442 14 Q N 0.637 120.417 119.800 -0.033 0.000 2.046 14 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 14 Q C 1.815 177.776 176.000 -0.065 0.000 0.975 14 Q CA 1.120 56.903 55.803 -0.032 0.000 0.836 14 Q CB -0.123 28.612 28.738 -0.005 0.000 0.896 14 Q HN 0.292 nan 8.270 nan 0.000 0.428 15 N N 1.023 119.684 118.700 -0.065 0.000 2.104 15 N HA -0.209 4.531 4.740 -0.000 0.000 0.190 15 N C 1.532 176.888 175.510 -0.255 0.000 1.024 15 N CA 1.205 54.200 53.050 -0.093 0.000 0.853 15 N CB -0.331 38.128 38.487 -0.046 0.000 1.008 15 N HN 0.349 nan 8.380 nan 0.000 0.424 16 E N 0.454 120.523 120.200 -0.218 0.000 2.160 16 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 16 E C 1.291 177.649 176.600 -0.403 0.000 0.991 16 E CA 0.790 57.023 56.400 -0.278 0.000 0.810 16 E CB -0.028 29.589 29.700 -0.138 0.000 0.742 16 E HN 0.325 nan 8.360 nan 0.000 0.466 17 L N -0.188 120.866 121.223 -0.281 0.000 2.592 17 L HA 0.072 4.412 4.340 -0.000 0.000 0.227 17 L C -0.010 176.799 176.870 -0.102 0.000 1.127 17 L CA -0.014 54.722 54.840 -0.172 0.000 0.884 17 L CB 0.037 42.055 42.059 -0.068 0.000 1.065 17 L HN 0.244 nan 8.230 nan 0.000 0.457 18 H N -0.893 118.177 119.070 0.001 0.000 2.839 18 H HA -0.119 4.437 4.556 -0.000 0.000 0.298 18 H C 0.149 175.478 175.328 0.002 0.000 1.224 18 H CA 0.498 56.547 56.048 0.002 0.000 1.144 18 H CB -2.055 27.707 29.762 0.001 0.000 1.372 18 H HN 0.292 nan 8.280 nan 0.000 0.408 19 I N 0.680 121.283 120.570 0.054 0.000 2.322 19 I HA 0.137 4.307 4.170 -0.000 0.000 0.292 19 I C 1.443 177.583 176.117 0.038 0.000 1.060 19 I CA 0.608 61.931 61.300 0.040 0.000 1.309 19 I CB 1.250 39.260 38.000 0.017 0.000 1.415 19 I HN 0.346 nan 8.210 nan 0.000 0.492 20 K N 4.284 124.708 120.400 0.040 0.000 2.128 20 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 20 K C 0.650 177.265 176.600 0.025 0.000 1.050 20 K CA 1.026 57.333 56.287 0.033 0.000 0.966 20 K CB 0.040 32.559 32.500 0.032 0.000 0.759 20 K HN 0.648 nan 8.250 nan 0.000 0.454 21 D N -0.126 120.287 120.400 0.021 0.000 2.469 21 D HA 0.202 4.842 4.640 -0.000 0.000 0.251 21 D C 0.530 176.837 176.300 0.013 0.000 1.173 21 D CA -0.696 53.313 54.000 0.016 0.000 0.882 21 D CB 1.419 42.227 40.800 0.012 0.000 1.129 21 D HN -0.040 nan 8.370 nan 0.000 0.549 22 L N 3.689 124.921 121.223 0.016 0.000 2.191 22 L HA 0.199 4.539 4.340 -0.000 0.000 0.212 22 L C 1.288 178.159 176.870 0.002 0.000 1.103 22 L CA 1.463 56.311 54.840 0.014 0.000 0.769 22 L CB -0.565 41.509 42.059 0.025 0.000 0.908 22 L HN 0.461 nan 8.230 nan 0.000 0.438 26 S N 0.911 116.609 115.700 -0.004 0.000 2.589 26 S HA 0.365 4.835 4.470 -0.000 0.000 0.265 26 S C 1.193 175.789 174.600 -0.006 0.000 1.342 26 S CA 0.332 58.526 58.200 -0.010 0.000 1.005 26 S CB 0.439 63.635 63.200 -0.007 0.000 0.909 26 S HN 1.666 nan 8.310 nan 0.000 0.555 27 I N 1.278 121.843 120.570 -0.008 0.000 2.286 27 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 27 I C 2.603 178.725 176.117 0.008 0.000 1.115 27 I CA 1.375 62.678 61.300 0.004 0.000 1.392 27 I CB -0.485 37.522 38.000 0.010 0.000 1.065 27 I HN 0.726 nan 8.210 nan 0.000 0.418 28 R N 0.216 120.720 120.500 0.006 0.000 2.083 28 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 28 R C 1.913 178.215 176.300 0.002 0.000 1.137 28 R CA 1.814 57.918 56.100 0.007 0.000 0.951 28 R CB -0.542 29.763 30.300 0.007 0.000 0.851 28 R HN 0.426 nan 8.270 nan 0.000 0.434 29 D N 0.569 120.970 120.400 0.003 0.000 2.149 29 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 29 D C 1.853 178.150 176.300 -0.005 0.000 0.972 29 D CA 0.679 54.679 54.000 0.001 0.000 0.835 29 D CB -0.162 40.642 40.800 0.008 0.000 0.966 29 D HN 0.038 nan 8.370 nan 0.000 0.476 30 L N 0.731 121.954 121.223 -0.000 0.000 2.017 30 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 30 L C 2.228 179.092 176.870 -0.011 0.000 1.073 30 L CA 1.395 56.236 54.840 0.002 0.000 0.745 30 L CB -0.560 41.506 42.059 0.012 0.000 0.894 30 L HN -0.139 nan 8.230 nan 0.000 0.432 31 V N 0.125 120.035 119.914 -0.007 0.000 2.343 31 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 31 V C 2.805 178.875 176.094 -0.040 0.000 1.051 31 V CA 1.667 63.957 62.300 -0.017 0.000 1.036 31 V CB -1.332 30.493 31.823 0.002 0.000 0.654 31 V HN 0.631 nan 8.190 nan 0.000 0.451 32 A N -0.230 122.572 122.820 -0.031 0.000 1.902 32 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 32 A C 2.167 179.715 177.584 -0.060 0.000 1.181 32 A CA 2.102 54.116 52.037 -0.038 0.000 0.623 32 A CB -0.594 18.392 19.000 -0.024 0.000 0.818 32 A HN 0.462 nan 8.150 nan 0.000 0.443 33 L N -0.034 121.155 121.223 -0.057 0.000 2.012 33 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 33 L C 2.379 179.168 176.870 -0.135 0.000 1.073 33 L CA 2.104 56.902 54.840 -0.069 0.000 0.748 33 L CB -0.550 41.487 42.059 -0.037 0.000 0.891 33 L HN 0.149 nan 8.230 nan 0.000 0.431 34 V N -0.697 119.104 119.914 -0.188 0.000 2.343 34 V HA -0.284 3.835 4.120 -0.000 0.000 0.247 34 V C 2.476 178.322 176.094 -0.413 0.000 1.051 34 V CA 2.173 64.211 62.300 -0.436 0.000 1.036 34 V CB -0.976 30.612 31.823 -0.392 0.000 0.654 34 V HN 0.571 nan 8.190 nan 0.000 0.451 35 T N 0.532 114.956 114.554 -0.216 0.000 2.746 35 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 35 T C 1.791 176.420 174.700 -0.119 0.000 1.039 35 T CA 1.709 63.724 62.100 -0.141 0.000 1.142 35 T CB -0.372 68.450 68.868 -0.076 0.000 0.866 35 T HN 0.453 nan 8.240 nan 0.000 0.444 36 N N 1.174 119.810 118.700 -0.107 0.000 2.244 36 N HA 0.068 4.808 4.740 -0.000 0.000 0.183 36 N C 1.816 177.280 175.510 -0.076 0.000 1.016 36 N CA 0.660 53.666 53.050 -0.074 0.000 0.866 36 N CB -0.486 37.966 38.487 -0.059 0.000 0.980 36 N HN 0.340 nan 8.380 nan 0.000 0.430 37 L N 1.064 122.213 121.223 -0.122 0.000 2.109 37 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 37 L C 2.155 179.002 176.870 -0.039 0.000 1.086 37 L CA 0.973 55.768 54.840 -0.076 0.000 0.760 37 L CB -0.273 41.741 42.059 -0.075 0.000 0.910 37 L HN 0.155 nan 8.230 nan 0.000 0.437 38 E N 0.477 120.595 120.200 -0.136 0.000 2.038 38 E HA -0.285 4.065 4.350 -0.000 0.000 0.195 38 E C 2.539 179.151 176.600 0.020 0.000 1.000 38 E CA 1.891 58.288 56.400 -0.006 0.000 0.803 38 E CB -0.152 29.522 29.700 -0.044 0.000 0.750 38 E HN 0.472 nan 8.360 nan 0.000 0.448 39 K N 0.832 121.223 120.400 -0.015 0.000 2.063 39 K HA 0.000 4.320 4.320 -0.000 0.000 0.208 39 K C 2.060 178.659 176.600 -0.002 0.000 1.048 39 K CA 1.527 57.810 56.287 -0.006 0.000 0.928 39 K CB -1.007 31.483 32.500 -0.017 0.000 0.713 39 K HN 0.229 nan 8.250 nan 0.000 0.442 40 A N 0.887 123.704 122.820 -0.006 0.000 2.168 40 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 40 A C 2.203 179.787 177.584 0.001 0.000 1.152 40 A CA 2.066 54.101 52.037 -0.004 0.000 0.716 40 A CB -0.402 18.594 19.000 -0.007 0.000 0.794 40 A HN 0.738 nan 8.150 nan 0.000 0.465 41 T N -6.088 108.475 114.554 0.015 0.000 3.043 41 T HA 0.419 4.769 4.350 -0.000 0.000 0.272 41 T C 1.258 175.953 174.700 -0.008 0.000 0.990 41 T CA 1.015 63.115 62.100 -0.000 0.000 0.897 41 T CB 0.148 69.027 68.868 0.019 0.000 1.111 41 T HN 1.562 nan 8.240 nan 0.000 0.529 42 G N 2.170 110.979 108.800 0.015 0.000 2.203 42 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.263 42 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.263 42 G C 0.184 175.108 174.900 0.040 0.000 1.012 42 G CA 0.692 45.803 45.100 0.018 0.000 0.749 42 G HN 1.259 nan 8.290 nan 0.000 0.512 43 T N -3.533 111.076 114.554 0.093 0.000 2.942 43 T HA 0.758 5.108 4.350 -0.000 0.000 0.289 43 T C -0.606 174.246 174.700 0.253 0.000 1.044 43 T CA -0.481 61.719 62.100 0.168 0.000 1.023 43 T CB 2.473 71.472 68.868 0.218 0.000 1.123 43 T HN 0.401 nan 8.240 nan 0.000 0.512 44 K N 1.339 121.899 120.400 0.267 0.000 2.307 44 K HA 0.545 4.865 4.320 -0.000 0.000 0.263 44 K C -0.801 176.024 176.600 0.374 0.000 0.973 44 K CA -0.753 55.696 56.287 0.271 0.000 0.846 44 K CB 0.475 33.074 32.500 0.165 0.000 1.100 44 K HN 0.543 nan 8.250 nan 0.000 0.438 45 F N 0.229 120.243 119.950 0.107 0.000 2.444 45 F HA 0.207 4.734 4.527 0.000 0.000 0.331 45 F C 1.139 176.965 175.800 0.043 0.000 1.167 45 F CA -1.425 56.621 58.000 0.076 0.000 1.262 45 F CB 0.417 39.462 39.000 0.076 0.000 1.196 45 F HN 0.456 nan 8.300 nan 0.000 0.583 46 C N 4.975 124.349 119.300 0.124 0.000 2.252 46 C HA 0.341 4.801 4.460 -0.000 0.000 0.342 46 C C 0.849 175.926 174.990 0.145 0.000 1.110 46 C CA -0.839 58.228 59.018 0.082 0.000 1.581 46 C CB -1.530 26.189 27.740 -0.035 0.000 2.087 46 C HN 0.580 nan 8.230 nan 0.000 0.500 52 V N -2.131 118.040 119.914 0.429 0.000 3.040 52 V HA 0.955 5.075 4.120 -0.000 0.000 0.312 52 V C -2.636 173.696 176.094 0.398 0.000 1.115 52 V CA -3.030 59.479 62.300 0.348 0.000 0.998 52 V CB 2.279 34.234 31.823 0.220 0.000 1.042 52 V HN 0.139 nan 8.190 nan 0.000 0.433 53 P HA 0.297 nan 4.420 nan 0.000 0.268 53 P C 0.499 177.998 177.300 0.331 0.000 1.205 53 P CA 0.484 63.817 63.100 0.388 0.000 0.771 53 P CB 1.045 32.924 31.700 0.299 0.000 0.858 54 G N 1.661 110.720 108.800 0.432 0.000 3.228 54 G HA2 0.323 4.283 3.960 -0.000 0.000 0.245 54 G HA3 0.323 4.283 3.960 -0.000 0.000 0.245 54 G C 0.031 175.063 174.900 0.220 0.000 1.051 54 G CA -0.063 45.217 45.100 0.299 0.000 0.809 54 G HN 0.317 nan 8.290 nan 0.000 0.531 55 L N 1.274 122.639 121.223 0.237 0.000 2.322 55 L HA 0.508 4.848 4.340 -0.000 0.000 0.269 55 L C -1.944 175.015 176.870 0.149 0.000 1.012 55 L CA -2.235 52.686 54.840 0.136 0.000 0.815 55 L CB 2.192 44.306 42.059 0.090 0.000 1.295 55 L HN -0.106 nan 8.230 nan 0.000 0.438 56 P HA 0.190 nan 4.420 nan 0.000 0.274 56 P C -0.882 176.516 177.300 0.163 0.000 1.231 56 P CA -0.468 62.704 63.100 0.120 0.000 0.790 56 P CB 0.928 32.682 31.700 0.091 0.000 0.951 57 A N 3.666 126.588 122.820 0.171 0.000 2.498 57 A HA 0.340 4.660 4.320 -0.000 0.000 0.239 57 A C -1.981 175.733 177.584 0.216 0.000 1.068 57 A CA -0.900 51.294 52.037 0.262 0.000 0.766 57 A CB -1.473 17.679 19.000 0.253 0.000 1.003 57 A HN 0.415 nan 8.150 nan 0.000 0.497 58 P HA 0.067 nan 4.420 nan 0.000 0.268 58 P C 0.606 177.928 177.300 0.036 0.000 1.205 58 P CA -0.203 62.938 63.100 0.068 0.000 0.771 58 P CB 0.547 32.166 31.700 -0.135 0.000 0.858 59 Q N 2.587 122.403 119.800 0.026 0.000 2.135 59 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 59 Q C 1.708 177.702 176.000 -0.011 0.000 0.981 59 Q CA 1.369 57.188 55.803 0.026 0.000 0.856 59 Q CB -0.588 28.171 28.738 0.035 0.000 0.902 59 Q HN 0.565 nan 8.270 nan 0.000 0.425 60 I N -2.279 118.243 120.570 -0.080 0.000 2.454 60 I HA -0.062 4.108 4.170 -0.000 0.000 0.254 60 I C 1.861 177.925 176.117 -0.089 0.000 1.156 60 I CA 1.915 63.159 61.300 -0.092 0.000 1.433 60 I CB -1.757 36.163 38.000 -0.134 0.000 1.082 60 I HN -0.016 nan 8.210 nan 0.000 0.432 61 G N 1.987 110.718 108.800 -0.115 0.000 2.404 61 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.214 61 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.214 61 G C 1.609 176.577 174.900 0.112 0.000 1.189 61 G CA 0.708 45.751 45.100 -0.095 0.000 0.789 61 G HN 0.291 nan 8.290 nan 0.000 0.533 62 I N 1.431 122.098 120.570 0.162 0.000 2.163 62 I HA -0.088 4.082 4.170 -0.000 0.000 0.243 62 I C 2.622 178.776 176.117 0.061 0.000 1.085 62 I CA 0.957 62.337 61.300 0.132 0.000 1.347 62 I CB -0.916 37.144 38.000 0.100 0.000 1.044 62 I HN 0.187 nan 8.210 nan 0.000 0.408 63 E N 0.154 120.373 120.200 0.032 0.000 2.152 63 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 63 E C 2.181 178.772 176.600 -0.015 0.000 0.983 63 E CA 1.226 57.628 56.400 0.003 0.000 0.818 63 E CB -0.315 29.383 29.700 -0.003 0.000 0.758 63 E HN 0.452 nan 8.360 nan 0.000 0.467 64 T N 1.590 116.140 114.554 -0.006 0.000 2.777 64 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 64 T C 1.685 176.367 174.700 -0.031 0.000 1.040 64 T CA 1.025 63.110 62.100 -0.025 0.000 1.141 64 T CB -0.077 68.804 68.868 0.022 0.000 0.868 64 T HN 0.243 nan 8.240 nan 0.000 0.444 65 E N 0.739 120.961 120.200 0.037 0.000 2.085 65 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 65 E C 2.213 178.799 176.600 -0.023 0.000 0.994 65 E CA 1.013 57.438 56.400 0.040 0.000 0.801 65 E CB -0.344 29.412 29.700 0.094 0.000 0.743 65 E HN 0.492 nan 8.360 nan 0.000 0.453 66 I N 1.426 121.983 120.570 -0.022 0.000 2.142 66 I HA -0.335 3.835 4.170 -0.000 0.000 0.240 66 I C 2.987 179.058 176.117 -0.076 0.000 1.078 66 I CA 1.396 62.673 61.300 -0.039 0.000 1.343 66 I CB -0.432 37.553 38.000 -0.024 0.000 1.046 66 I HN 0.167 nan 8.210 nan 0.000 0.405 67 Q N 1.399 121.140 119.800 -0.098 0.000 2.077 67 Q HA -0.262 4.078 4.340 -0.000 0.000 0.206 67 Q C 2.064 177.942 176.000 -0.204 0.000 0.989 67 Q CA 1.658 57.377 55.803 -0.141 0.000 0.853 67 Q CB -0.015 28.630 28.738 -0.155 0.000 0.907 67 Q HN 0.338 nan 8.270 nan 0.000 0.418 68 K N 0.440 120.680 120.400 -0.267 0.000 2.155 68 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 68 K C 2.224 178.681 176.600 -0.237 0.000 1.052 68 K CA 0.688 56.746 56.287 -0.382 0.000 0.948 68 K CB -0.196 31.945 32.500 -0.598 0.000 0.728 68 K HN 0.332 nan 8.250 nan 0.000 0.448 69 L N 0.460 121.597 121.223 -0.144 0.000 2.056 69 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 69 L C 2.555 179.369 176.870 -0.093 0.000 1.078 69 L CA 1.207 55.991 54.840 -0.094 0.000 0.749 69 L CB -0.276 41.750 42.059 -0.055 0.000 0.901 69 L HN 0.119 nan 8.230 nan 0.000 0.433 70 R N -0.076 120.366 120.500 -0.097 0.000 2.115 70 R HA -0.142 4.198 4.340 -0.000 0.000 0.230 70 R C 1.990 178.232 176.300 -0.097 0.000 1.111 70 R CA 1.092 57.141 56.100 -0.084 0.000 0.976 70 R CB -0.191 30.064 30.300 -0.075 0.000 0.870 70 R HN 0.470 nan 8.270 nan 0.000 0.445 71 E N -0.817 119.301 120.200 -0.136 0.000 2.285 71 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 71 E C 0.844 177.371 176.600 -0.121 0.000 0.997 71 E CA 0.687 57.002 56.400 -0.142 0.000 0.845 71 E CB 0.369 29.946 29.700 -0.205 0.000 0.782 71 E HN 0.561 nan 8.360 nan 0.000 0.491 72 G N 0.570 109.298 108.800 -0.120 0.000 2.198 72 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.156 72 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.156 72 G C 1.017 175.859 174.900 -0.096 0.000 1.012 72 G CA 0.204 45.251 45.100 -0.089 0.000 0.692 72 G HN 0.250 nan 8.290 nan 0.000 0.492 73 V N -1.485 118.335 119.914 -0.156 0.000 2.759 73 V HA 0.320 4.440 4.120 -0.000 0.000 0.256 73 V C 2.706 178.764 176.094 -0.060 0.000 1.080 73 V CA 2.152 64.323 62.300 -0.216 0.000 1.101 73 V CB -0.657 30.910 31.823 -0.426 0.000 0.698 73 V HN 1.314 nan 8.190 nan 0.000 0.477 74 A N 1.615 124.413 122.820 -0.036 0.000 2.019 74 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 74 A C 2.356 179.929 177.584 -0.018 0.000 1.164 74 A CA 1.982 54.017 52.037 -0.005 0.000 0.644 74 A CB -0.740 18.249 19.000 -0.020 0.000 0.805 74 A HN 1.017 nan 8.150 nan 0.000 0.449 75 S N -1.275 114.412 115.700 -0.022 0.000 2.577 75 S HA 0.458 4.928 4.470 -0.000 0.000 0.219 75 S C 0.174 174.763 174.600 -0.017 0.000 0.962 75 S CA -0.373 57.806 58.200 -0.036 0.000 0.921 75 S CB -0.368 62.817 63.200 -0.024 0.000 0.789 75 S HN 0.337 nan 8.310 nan 0.000 0.497 76 I N 1.996 122.594 120.570 0.048 0.000 2.410 76 I HA 0.371 4.541 4.170 -0.000 0.000 0.286 76 I C -0.915 175.330 176.117 0.215 0.000 1.009 76 I CA -1.108 60.279 61.300 0.145 0.000 1.111 76 I CB 1.153 39.276 38.000 0.204 0.000 1.262 76 I HN 0.053 nan 8.210 nan 0.000 0.443 77 Y N 7.289 127.660 120.300 0.120 0.000 2.712 77 Y HA 0.041 4.591 4.550 -0.000 0.000 0.333 77 Y C -1.703 174.153 175.900 -0.073 0.000 1.225 77 Y CA -0.919 57.205 58.100 0.040 0.000 1.499 77 Y CB -0.068 38.410 38.460 0.030 0.000 1.288 77 Y HN 0.353 nan 8.280 nan 0.000 0.575 78 P HA -0.032 nan 4.420 nan 0.000 0.269 78 P C -0.559 176.659 177.300 -0.137 0.000 1.209 78 P CA -0.215 62.599 63.100 -0.477 0.000 0.776 78 P CB 0.550 31.970 31.700 -0.467 0.000 0.876 79 N N 1.014 119.645 118.700 -0.115 0.000 2.292 79 N HA -0.071 4.669 4.740 -0.000 0.000 0.242 79 N C 1.531 176.989 175.510 -0.087 0.000 1.243 79 N CA 0.154 53.164 53.050 -0.066 0.000 0.851 79 N CB -0.073 38.379 38.487 -0.059 0.000 1.093 79 N HN 0.379 nan 8.380 nan 0.000 0.450 80 L N 0.665 121.828 121.223 -0.101 0.000 2.081 80 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 80 L C 0.879 177.683 176.870 -0.110 0.000 1.080 80 L CA 1.334 56.086 54.840 -0.146 0.000 0.754 80 L CB -0.190 41.735 42.059 -0.223 0.000 0.893 80 L HN 0.490 nan 8.230 nan 0.000 0.433 81 D N -0.280 120.067 120.400 -0.088 0.000 2.339 81 D HA 0.233 4.873 4.640 -0.000 0.000 0.217 81 D C 0.992 177.251 176.300 -0.069 0.000 1.050 81 D CA 0.900 54.863 54.000 -0.062 0.000 0.856 81 D CB 0.527 41.295 40.800 -0.053 0.000 0.922 81 D HN 0.359 nan 8.370 nan 0.000 0.518 82 G N 0.728 109.474 108.800 -0.089 0.000 2.570 82 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.686 82 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.686 82 G C -0.935 173.878 174.900 -0.145 0.000 1.257 82 G CA -0.904 44.127 45.100 -0.115 0.000 0.846 82 G HN 0.186 nan 8.290 nan 0.000 0.627 83 L N 1.951 123.058 121.223 -0.193 0.000 2.534 83 L HA 0.446 4.786 4.340 -0.000 0.000 0.271 83 L C -0.597 176.127 176.870 -0.243 0.000 1.178 83 L CA -0.692 54.002 54.840 -0.243 0.000 0.907 83 L CB 0.853 42.676 42.059 -0.393 0.000 1.164 83 L HN 0.335 nan 8.230 nan 0.000 0.482 84 P HA -0.183 nan 4.420 nan 0.000 0.216 84 P C 0.900 178.084 177.300 -0.194 0.000 1.153 84 P CA 1.448 64.455 63.100 -0.154 0.000 0.858 84 P CB 0.310 31.954 31.700 -0.094 0.000 0.789 85 E N -0.981 119.040 120.200 -0.298 0.000 2.110 85 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 85 E C 1.821 178.253 176.600 -0.280 0.000 0.988 85 E CA 0.771 56.989 56.400 -0.304 0.000 0.804 85 E CB -1.122 28.286 29.700 -0.486 0.000 0.745 85 E HN 0.119 nan 8.360 nan 0.000 0.458 86 L N 1.152 122.172 121.223 -0.337 0.000 2.056 86 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 86 L C 1.525 178.275 176.870 -0.199 0.000 1.078 86 L CA 1.854 56.531 54.840 -0.272 0.000 0.749 86 L CB -0.259 41.632 42.059 -0.281 0.000 0.901 86 L HN -0.062 nan 8.230 nan 0.000 0.433 87 K N -0.821 119.472 120.400 -0.177 0.000 2.026 87 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 87 K C 2.068 178.603 176.600 -0.110 0.000 1.048 87 K CA 1.916 58.121 56.287 -0.136 0.000 0.929 87 K CB -0.273 32.149 32.500 -0.129 0.000 0.713 87 K HN 0.488 nan 8.250 nan 0.000 0.439 88 Q N 0.614 120.350 119.800 -0.105 0.000 2.030 88 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 88 Q C 2.061 178.035 176.000 -0.044 0.000 0.986 88 Q CA 1.286 57.048 55.803 -0.068 0.000 0.843 88 Q CB 0.002 28.703 28.738 -0.062 0.000 0.904 88 Q HN 0.243 nan 8.270 nan 0.000 0.420 89 E N 0.376 120.537 120.200 -0.066 0.000 2.150 89 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 89 E C 1.916 178.506 176.600 -0.017 0.000 0.985 89 E CA 1.016 57.394 56.400 -0.036 0.000 0.814 89 E CB -0.208 29.447 29.700 -0.075 0.000 0.752 89 E HN 0.358 nan 8.360 nan 0.000 0.466 90 A N 1.101 123.874 122.820 -0.080 0.000 1.898 90 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 90 A C 2.425 180.031 177.584 0.037 0.000 1.181 90 A CA 1.920 53.920 52.037 -0.062 0.000 0.620 90 A CB -0.624 18.304 19.000 -0.121 0.000 0.819 90 A HN 0.268 nan 8.150 nan 0.000 0.442 91 S N -0.453 115.252 115.700 0.007 0.000 2.356 91 S HA -0.210 4.259 4.470 -0.000 0.000 0.223 91 S C 2.190 176.828 174.600 0.064 0.000 1.032 91 S CA 1.566 59.778 58.200 0.021 0.000 1.005 91 S CB -0.365 62.825 63.200 -0.017 0.000 0.867 91 S HN 0.612 nan 8.310 nan 0.000 0.449 92 R N -0.867 119.682 120.500 0.081 0.000 2.096 92 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 92 R C 2.104 178.527 176.300 0.205 0.000 1.127 92 R CA 1.669 57.838 56.100 0.115 0.000 0.968 92 R CB -0.538 29.833 30.300 0.118 0.000 0.861 92 R HN 0.533 nan 8.270 nan 0.000 0.440 93 F N 1.263 121.268 119.950 0.091 0.000 2.146 93 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 93 F C 2.305 178.220 175.800 0.190 0.000 1.096 93 F CA 1.256 59.369 58.000 0.189 0.000 1.275 93 F CB -0.231 38.745 39.000 -0.040 0.000 1.008 93 F HN -0.020 nan 8.300 nan 0.000 0.480 94 A N -0.055 122.894 122.820 0.215 0.000 1.908 94 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 94 A C 2.112 179.707 177.584 0.019 0.000 1.181 94 A CA 2.035 54.136 52.037 0.107 0.000 0.627 94 A CB -0.709 18.341 19.000 0.085 0.000 0.818 94 A HN 0.357 nan 8.150 nan 0.000 0.445 95 K N 0.008 120.415 120.400 0.012 0.000 2.031 95 K HA 0.075 4.395 4.320 -0.000 0.000 0.205 95 K C 1.631 178.176 176.600 -0.092 0.000 1.049 95 K CA 1.431 57.683 56.287 -0.059 0.000 0.939 95 K CB -0.531 31.953 32.500 -0.028 0.000 0.717 95 K HN 0.432 nan 8.250 nan 0.000 0.438 96 L N -0.790 120.411 121.223 -0.038 0.000 2.313 96 L HA 0.071 4.411 4.340 -0.000 0.000 0.214 96 L C 1.192 177.860 176.870 -0.336 0.000 1.119 96 L CA 0.571 55.318 54.840 -0.154 0.000 0.809 96 L CB -0.031 41.911 42.059 -0.196 0.000 0.933 96 L HN 0.089 nan 8.230 nan 0.000 0.449 97 F N -2.751 117.181 119.950 -0.031 0.000 2.752 97 F HA 0.134 4.661 4.527 -0.000 0.000 0.310 97 F C 1.593 177.531 175.800 0.230 0.000 1.097 97 F CA 0.097 58.139 58.000 0.069 0.000 1.238 97 F CB 0.523 39.269 39.000 -0.424 0.000 1.061 97 F HN -0.302 nan 8.300 nan 0.000 0.591 98 V N -1.395 118.615 119.914 0.159 0.000 3.604 98 V HA 0.141 4.261 4.120 -0.000 0.000 0.277 98 V C 0.497 176.395 176.094 -0.326 0.000 1.399 98 V CA 0.261 62.568 62.300 0.011 0.000 1.034 98 V CB -0.420 31.438 31.823 0.058 0.000 0.824 98 V HN 0.410 nan 8.190 nan 0.000 0.439 99 N N 0.994 119.351 118.700 -0.572 0.000 2.735 99 N HA -0.178 4.562 4.740 -0.000 0.000 0.248 99 N C -0.703 174.582 175.510 -0.374 0.000 1.083 99 N CA 0.465 53.070 53.050 -0.742 0.000 0.703 99 N CB -0.924 36.742 38.487 -1.368 0.000 1.005 99 N HN 0.387 nan 8.380 nan 0.000 0.550 100 I N -0.149 120.284 120.570 -0.227 0.000 2.569 100 I HA 0.305 4.475 4.170 -0.000 0.000 0.296 100 I C -0.100 175.977 176.117 -0.066 0.000 1.028 100 I CA -0.653 60.563 61.300 -0.138 0.000 1.082 100 I CB 1.774 39.697 38.000 -0.128 0.000 1.264 100 I HN -0.016 nan 8.210 nan 0.000 0.429 101 D N 6.778 127.158 120.400 -0.034 0.000 2.380 101 D HA 0.440 5.080 4.640 -0.000 0.000 0.230 101 D C -0.169 176.145 176.300 0.022 0.000 1.154 101 D CA 0.135 54.128 54.000 -0.012 0.000 0.859 101 D CB 1.386 42.175 40.800 -0.018 0.000 1.045 101 D HN 0.277 nan 8.370 nan 0.000 0.495 102 I N 4.449 125.032 120.570 0.021 0.000 2.410 102 I HA 0.216 4.386 4.170 -0.000 0.000 0.286 102 I C -2.201 173.901 176.117 -0.025 0.000 1.009 102 I CA -2.103 59.211 61.300 0.023 0.000 1.111 102 I CB 2.282 40.320 38.000 0.064 0.000 1.262 102 I HN -0.030 nan 8.210 nan 0.000 0.443 103 P HA 0.110 nan 4.420 nan 0.000 0.272 103 P C 0.562 177.790 177.300 -0.120 0.000 1.223 103 P CA -0.243 62.804 63.100 -0.087 0.000 0.784 103 P CB 1.120 32.756 31.700 -0.107 0.000 0.923 104 A N 2.925 125.682 122.820 -0.105 0.000 1.948 104 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 104 A C 2.337 179.817 177.584 -0.174 0.000 1.177 104 A CA 1.905 53.872 52.037 -0.116 0.000 0.636 104 A CB -1.110 17.835 19.000 -0.091 0.000 0.815 104 A HN 0.638 nan 8.150 nan 0.000 0.449 105 R N -0.260 120.112 120.500 -0.213 0.000 2.117 105 R HA -0.126 4.214 4.340 -0.000 0.000 0.243 105 R C 1.710 177.651 176.300 -0.598 0.000 1.143 105 R CA 1.596 57.508 56.100 -0.313 0.000 0.968 105 R CB -0.340 29.784 30.300 -0.293 0.000 0.863 105 R HN 0.420 nan 8.270 nan 0.000 0.444 106 A N -0.375 122.068 122.820 -0.629 0.000 2.337 106 A HA 0.187 4.507 4.320 -0.000 0.000 0.227 106 A C -0.051 177.397 177.584 -0.227 0.000 1.259 106 A CA -0.294 51.298 52.037 -0.741 0.000 0.870 106 A CB -0.013 18.684 19.000 -0.505 0.000 0.927 106 A HN 0.341 nan 8.150 nan 0.000 0.497 107 C N 0.792 119.988 119.300 -0.173 0.000 2.251 107 C HA 0.567 5.027 4.460 -0.000 0.000 0.323 107 C C 0.029 174.975 174.990 -0.073 0.000 1.241 107 C CA -0.655 58.311 59.018 -0.086 0.000 1.601 107 C CB 0.105 27.791 27.740 -0.090 0.000 2.251 107 C HN 0.291 nan 8.230 nan 0.000 0.488 108 V N 6.512 126.408 119.914 -0.030 0.000 2.350 108 V HA 0.328 4.448 4.120 -0.000 0.000 0.285 108 V C -2.341 173.727 176.094 -0.042 0.000 1.014 108 V CA -1.676 60.614 62.300 -0.017 0.000 0.831 108 V CB 1.459 33.310 31.823 0.046 0.000 1.000 108 V HN 0.638 nan 8.190 nan 0.000 0.433 109 P HA 0.284 nan 4.420 nan 0.000 0.268 109 P C -0.109 177.163 177.300 -0.046 0.000 1.205 109 P CA 0.299 63.355 63.100 -0.074 0.000 0.771 109 P CB 0.604 32.247 31.700 -0.095 0.000 0.858 110 T N -1.542 112.987 114.554 -0.043 0.000 2.901 110 T HA 0.374 4.724 4.350 -0.000 0.000 0.293 110 T C -0.360 174.330 174.700 -0.017 0.000 1.084 110 T CA -0.834 61.253 62.100 -0.021 0.000 1.008 110 T CB 0.686 69.544 68.868 -0.016 0.000 1.170 110 T HN -0.060 nan 8.240 nan 0.000 0.509 111 V N 2.594 122.507 119.914 -0.002 0.000 2.149 111 V HA 0.542 4.662 4.120 -0.000 0.000 0.245 111 V C 1.414 177.512 176.094 0.007 0.000 1.349 111 V CA 0.782 63.084 62.300 0.002 0.000 1.289 111 V CB -1.195 30.630 31.823 0.003 0.000 1.401 111 V HN 1.504 nan 8.190 nan 0.000 0.501 112 G N 3.804 112.604 108.800 0.000 0.000 2.846 112 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.660 112 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.660 112 G C 0.062 174.955 174.900 -0.012 0.000 1.464 112 G CA -0.302 44.797 45.100 -0.003 0.000 0.891 112 G HN 0.648 nan 8.290 nan 0.000 0.552 116 G N 0.951 109.770 108.800 0.032 0.000 2.440 116 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 116 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 116 G C 1.270 176.126 174.900 -0.072 0.000 1.154 116 G CA 1.296 46.386 45.100 -0.017 0.000 0.767 116 G HN 0.457 nan 8.290 nan 0.000 0.552 117 C N -0.436 118.812 119.300 -0.087 0.000 2.446 117 C HA 0.063 4.523 4.460 -0.000 0.000 0.277 117 C C 2.414 177.234 174.990 -0.283 0.000 1.275 117 C CA 0.608 59.450 59.018 -0.294 0.000 1.727 117 C CB -1.189 26.460 27.740 -0.152 0.000 2.010 117 C HN 0.455 nan 8.230 nan 0.000 0.486 118 F N 0.925 120.856 119.950 -0.033 0.000 2.069 118 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 118 F C 2.410 178.249 175.800 0.065 0.000 1.113 118 F CA 1.952 60.023 58.000 0.119 0.000 1.214 118 F CB -0.548 38.521 39.000 0.115 0.000 0.978 118 F HN 0.029 nan 8.300 nan 0.000 0.474 119 V N -0.838 119.170 119.914 0.157 0.000 2.515 119 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 119 V C 2.309 178.344 176.094 -0.098 0.000 1.058 119 V CA 2.243 64.574 62.300 0.053 0.000 1.064 119 V CB -0.420 31.439 31.823 0.060 0.000 0.675 119 V HN 0.444 nan 8.190 nan 0.000 0.461 120 S N 0.224 115.829 115.700 -0.158 0.000 2.368 120 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 120 S C 1.668 176.191 174.600 -0.128 0.000 1.030 120 S CA 1.863 59.959 58.200 -0.173 0.000 0.999 120 S CB -0.440 62.601 63.200 -0.265 0.000 0.844 120 S HN 0.631 nan 8.310 nan 0.000 0.459 121 F N 1.402 121.300 119.950 -0.088 0.000 2.102 121 F HA 0.002 4.529 4.527 -0.000 0.000 0.298 121 F C 2.126 177.854 175.800 -0.120 0.000 1.105 121 F CA 0.125 58.058 58.000 -0.111 0.000 1.239 121 F CB -1.239 37.664 39.000 -0.161 0.000 0.991 121 F HN 0.146 nan 8.300 nan 0.000 0.474 122 L N -0.028 121.182 121.223 -0.020 0.000 2.013 122 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 122 L C 2.049 178.993 176.870 0.124 0.000 1.073 122 L CA 1.744 56.589 54.840 0.008 0.000 0.753 122 L CB -0.840 41.221 42.059 0.003 0.000 0.890 122 L HN 0.011 nan 8.230 nan 0.000 0.432 123 V N -0.638 119.246 119.914 -0.051 0.000 2.374 123 V HA 0.007 4.127 4.120 -0.000 0.000 0.241 123 V C 2.688 178.751 176.094 -0.051 0.000 1.034 123 V CA 1.162 63.318 62.300 -0.241 0.000 1.037 123 V CB -1.226 30.129 31.823 -0.779 0.000 0.682 123 V HN 0.512 nan 8.190 nan 0.000 0.463 124 A N 0.767 123.646 122.820 0.099 0.000 1.940 124 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 124 A C 1.820 179.455 177.584 0.085 0.000 1.176 124 A CA 2.030 54.172 52.037 0.174 0.000 0.631 124 A CB -0.642 18.452 19.000 0.158 0.000 0.814 124 A HN 0.584 nan 8.150 nan 0.000 0.446 125 N N -0.576 118.189 118.700 0.109 0.000 2.449 125 N HA 0.038 4.778 4.740 -0.000 0.000 0.191 125 N C 0.932 176.485 175.510 0.073 0.000 1.161 125 N CA 0.370 53.485 53.050 0.108 0.000 0.863 125 N CB 0.033 38.598 38.487 0.130 0.000 0.980 125 N HN 0.529 nan 8.380 nan 0.000 0.458 126 R N -0.653 119.879 120.500 0.054 0.000 2.508 126 R HA 0.102 4.442 4.340 -0.000 0.000 0.300 126 R C 1.205 177.482 176.300 -0.037 0.000 0.970 126 R CA 0.211 56.340 56.100 0.048 0.000 1.102 126 R CB 0.305 30.688 30.300 0.139 0.000 1.246 126 R HN 0.191 nan 8.270 nan 0.000 0.539 127 T N -1.694 112.755 114.554 -0.175 0.000 2.995 127 T HA -0.045 4.305 4.350 -0.000 0.000 0.269 127 T C 0.687 175.041 174.700 -0.577 0.000 1.091 127 T CA 0.854 62.642 62.100 -0.521 0.000 1.128 127 T CB 0.026 68.294 68.868 -0.999 0.000 0.891 127 T HN 0.153 nan 8.240 nan 0.000 0.492 128 H N 1.132 120.232 119.070 0.051 0.000 2.974 128 H HA 0.283 4.839 4.556 0.000 0.000 0.285 128 H C 0.730 176.091 175.328 0.055 0.000 1.227 128 H CA -0.555 55.544 56.048 0.085 0.000 1.569 128 H CB 1.322 31.145 29.762 0.101 0.000 1.648 128 H HN 0.429 nan 8.280 nan 0.000 0.521 129 K N 0.845 121.315 120.400 0.116 0.000 2.280 129 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 129 K C 0.335 176.972 176.600 0.063 0.000 1.047 129 K CA 1.127 57.455 56.287 0.067 0.000 0.942 129 K CB 0.283 32.808 32.500 0.042 0.000 0.739 129 K HN 0.081 nan 8.250 nan 0.000 0.457 130 N N 1.086 119.840 118.700 0.089 0.000 2.383 130 N HA 0.021 4.761 4.740 -0.000 0.000 0.192 130 N C -0.381 175.159 175.510 0.050 0.000 1.141 130 N CA 0.255 53.340 53.050 0.059 0.000 0.851 130 N CB 0.228 38.751 38.487 0.060 0.000 0.976 130 N HN 0.246 nan 8.380 nan 0.000 0.465 131 R N 0.654 121.194 120.500 0.067 0.000 2.312 131 R HA 0.142 4.482 4.340 -0.000 0.000 0.311 131 R C 1.001 177.293 176.300 -0.014 0.000 1.004 131 R CA -0.314 55.811 56.100 0.041 0.000 0.902 131 R CB 1.595 31.943 30.300 0.080 0.000 1.073 131 R HN 0.199 nan 8.270 nan 0.000 0.457 132 E N 2.133 122.299 120.200 -0.057 0.000 2.150 132 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 132 E C -0.387 176.002 176.600 -0.351 0.000 0.985 132 E CA 1.145 57.434 56.400 -0.185 0.000 0.814 132 E CB 0.288 29.877 29.700 -0.185 0.000 0.752 132 E HN 0.422 nan 8.360 nan 0.000 0.466 133 Y N -1.649 118.481 120.300 -0.284 0.000 2.567 133 Y HA 0.483 5.033 4.550 0.000 0.000 0.333 133 Y C 1.027 176.853 175.900 -0.124 0.000 1.106 133 Y CA -0.360 57.562 58.100 -0.297 0.000 1.157 133 Y CB 1.687 39.690 38.460 -0.763 0.000 1.277 133 Y HN -0.095 nan 8.280 nan 0.000 0.490 134 G N -0.220 108.699 108.800 0.199 0.000 2.593 134 G HA2 0.127 4.087 3.960 -0.000 0.000 0.212 134 G HA3 0.127 4.087 3.960 -0.000 0.000 0.212 134 G C -0.371 174.720 174.900 0.318 0.000 1.934 134 G CA -0.106 45.121 45.100 0.210 0.000 0.861 134 G HN 0.454 nan 8.290 nan 0.000 0.629 135 T N 0.949 115.668 114.554 0.275 0.000 2.882 135 T HA 0.458 4.808 4.350 -0.000 0.000 0.287 135 T C -0.833 174.014 174.700 0.245 0.000 0.992 135 T CA -0.194 61.987 62.100 0.136 0.000 1.076 135 T CB 1.856 70.549 68.868 -0.291 0.000 0.961 135 T HN 0.231 nan 8.240 nan 0.000 0.490 136 L N 4.026 125.259 121.223 0.018 0.000 2.262 136 L HA 0.533 4.873 4.340 -0.000 0.000 0.288 136 L C -1.297 175.433 176.870 -0.233 0.000 1.035 136 L CA -0.565 54.160 54.840 -0.191 0.000 0.820 136 L CB -0.233 41.491 42.059 -0.558 0.000 1.204 136 L HN 0.489 nan 8.230 nan 0.000 0.424 137 F N 5.906 125.782 119.950 -0.122 0.000 2.424 137 F HA 0.366 4.893 4.527 -0.000 0.000 0.356 137 F C 0.591 176.184 175.800 -0.344 0.000 1.110 137 F CA -0.150 57.759 58.000 -0.151 0.000 1.161 137 F CB 0.626 39.541 39.000 -0.141 0.000 1.115 137 F HN 0.314 nan 8.300 nan 0.000 0.507 138 I N 4.620 125.082 120.570 -0.181 0.000 2.278 138 I HA 0.102 4.272 4.170 -0.000 0.000 0.296 138 I C -0.112 175.876 176.117 -0.216 0.000 1.121 138 I CA -0.193 60.828 61.300 -0.465 0.000 1.267 138 I CB -0.186 37.654 38.000 -0.268 0.000 1.447 138 I HN 0.479 nan 8.210 nan 0.000 0.509 139 D N 7.993 128.232 120.400 -0.268 0.000 2.432 139 D HA 0.363 5.003 4.640 -0.000 0.000 0.258 139 D C -2.297 173.978 176.300 -0.042 0.000 1.146 139 D CA -1.600 52.350 54.000 -0.083 0.000 1.015 139 D CB 0.801 41.568 40.800 -0.055 0.000 1.107 139 D HN 0.137 nan 8.370 nan 0.000 0.529 140 P HA 0.263 nan 4.420 nan 0.000 0.269 140 P C -0.244 177.042 177.300 -0.024 0.000 1.209 140 P CA 0.008 63.078 63.100 -0.050 0.000 0.776 140 P CB 0.756 32.366 31.700 -0.149 0.000 0.876 141 G N 0.629 109.433 108.800 0.008 0.000 2.947 141 G HA2 0.466 4.426 3.960 -0.000 0.000 0.293 141 G HA3 0.466 4.426 3.960 -0.000 0.000 0.293 141 G C -1.852 173.134 174.900 0.142 0.000 1.243 141 G CA -0.388 44.772 45.100 0.100 0.000 0.802 141 G HN 0.339 nan 8.290 nan 0.000 0.560 142 F N 2.139 122.103 119.950 0.023 0.000 2.334 142 F HA 0.403 4.930 4.527 -0.000 0.000 0.367 142 F C 1.521 177.311 175.800 -0.017 0.000 1.115 142 F CA -1.104 56.914 58.000 0.029 0.000 1.116 142 F CB 1.077 40.135 39.000 0.096 0.000 1.230 142 F HN 0.502 nan 8.300 nan 0.000 0.484 143 N N 3.962 122.473 118.700 -0.315 0.000 2.272 143 N HA -0.191 4.549 4.740 -0.000 0.000 0.185 143 N C 1.897 177.219 175.510 -0.312 0.000 1.014 143 N CA 0.765 53.633 53.050 -0.304 0.000 0.870 143 N CB 0.131 38.467 38.487 -0.251 0.000 0.975 143 N HN 0.676 nan 8.380 nan 0.000 0.433 144 L N 1.814 122.757 121.223 -0.466 0.000 2.127 144 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 144 L C 1.436 178.309 176.870 0.005 0.000 1.089 144 L CA 1.617 56.313 54.840 -0.240 0.000 0.757 144 L CB -0.903 40.982 42.059 -0.290 0.000 0.899 144 L HN 0.199 nan 8.230 nan 0.000 0.434 145 N N -0.899 117.870 118.700 0.116 0.000 2.166 145 N HA -0.203 4.537 4.740 -0.000 0.000 0.186 145 N C 1.636 177.130 175.510 -0.027 0.000 1.019 145 N CA 1.311 54.551 53.050 0.318 0.000 0.856 145 N CB -0.092 38.769 38.487 0.624 0.000 0.993 145 N HN 0.387 nan 8.380 nan 0.000 0.426 146 K N 0.411 120.594 120.400 -0.362 0.000 2.097 146 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 146 K C 1.868 178.322 176.600 -0.244 0.000 1.050 146 K CA 0.631 56.523 56.287 -0.658 0.000 0.938 146 K CB -0.126 31.892 32.500 -0.803 0.000 0.718 146 K HN 0.095 nan 8.250 nan 0.000 0.442 147 L N 1.928 123.087 121.223 -0.107 0.000 2.083 147 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 147 L C 2.030 178.947 176.870 0.079 0.000 1.083 147 L CA 1.682 56.525 54.840 0.006 0.000 0.752 147 L CB -0.392 41.670 42.059 0.005 0.000 0.899 147 L HN 0.153 nan 8.230 nan 0.000 0.433 148 Q N -1.419 118.453 119.800 0.120 0.000 2.061 148 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 148 Q C 2.392 178.422 176.000 0.050 0.000 0.984 148 Q CA 2.185 58.132 55.803 0.239 0.000 0.846 148 Q CB -0.498 28.489 28.738 0.414 0.000 0.902 148 Q HN 0.605 nan 8.270 nan 0.000 0.421 149 C N 0.209 119.431 119.300 -0.130 0.000 2.429 149 C HA -0.122 4.338 4.460 -0.000 0.000 0.277 149 C C 2.680 177.721 174.990 0.086 0.000 1.262 149 C CA 0.691 59.644 59.018 -0.109 0.000 1.733 149 C CB -0.922 26.744 27.740 -0.124 0.000 2.010 149 C HN 0.482 nan 8.230 nan 0.000 0.483 150 R N 0.847 121.432 120.500 0.143 0.000 2.073 150 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 150 R C 2.039 178.400 176.300 0.101 0.000 1.134 150 R CA 1.739 57.929 56.100 0.149 0.000 0.952 150 R CB -0.379 30.007 30.300 0.143 0.000 0.850 150 R HN 0.483 nan 8.270 nan 0.000 0.433 151 I N 0.966 121.607 120.570 0.119 0.000 2.208 151 I HA -0.299 3.870 4.170 -0.000 0.000 0.245 151 I C 1.958 178.152 176.117 0.129 0.000 1.097 151 I CA 1.231 62.616 61.300 0.142 0.000 1.363 151 I CB -0.111 38.026 38.000 0.228 0.000 1.051 151 I HN 0.258 nan 8.210 nan 0.000 0.413 152 L N 0.460 121.741 121.223 0.096 0.000 2.551 152 L HA 0.056 4.396 4.340 -0.000 0.000 0.228 152 L C 1.515 178.401 176.870 0.028 0.000 1.153 152 L CA 0.601 55.466 54.840 0.041 0.000 0.851 152 L CB -0.616 41.405 42.059 -0.062 0.000 0.959 152 L HN 0.510 nan 8.230 nan 0.000 0.451 153 G N 0.300 109.122 108.800 0.036 0.000 2.176 153 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.252 153 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.252 153 G C 0.073 174.971 174.900 -0.002 0.000 1.024 153 G CA -0.093 45.015 45.100 0.012 0.000 0.755 153 G HN 0.478 nan 8.290 nan 0.000 0.507 154 Q N 0.060 119.876 119.800 0.028 0.000 2.325 154 Q HA 0.435 4.775 4.340 -0.000 0.000 0.262 154 Q C 0.306 176.356 176.000 0.084 0.000 0.968 154 Q CA -0.561 55.263 55.803 0.035 0.000 0.877 154 Q CB 1.445 30.214 28.738 0.052 0.000 1.253 154 Q HN 0.405 nan 8.270 nan 0.000 0.448 155 K N 2.387 122.763 120.400 -0.040 0.000 2.258 155 K HA 0.351 4.671 4.320 -0.000 0.000 0.264 155 K C -0.401 176.357 176.600 0.262 0.000 1.007 155 K CA 0.100 56.324 56.287 -0.105 0.000 0.941 155 K CB 0.392 32.613 32.500 -0.465 0.000 0.966 155 K HN 0.421 nan 8.250 nan 0.000 0.480 156 F N -1.659 118.523 119.950 0.386 0.000 2.664 156 F HA 0.589 5.116 4.527 -0.000 0.000 0.317 156 F C -0.638 175.447 175.800 0.475 0.000 1.108 156 F CA -1.208 57.089 58.000 0.495 0.000 0.957 156 F CB 1.334 40.599 39.000 0.442 0.000 1.365 156 F HN 0.206 nan 8.300 nan 0.000 0.475 157 E N 0.374 120.986 120.200 0.688 0.000 2.359 157 E HA 0.755 5.105 4.350 -0.000 0.000 0.266 157 E C -1.522 175.280 176.600 0.337 0.000 0.920 157 E CA -0.886 55.747 56.400 0.388 0.000 0.788 157 E CB 2.441 32.257 29.700 0.194 0.000 1.279 157 E HN 0.758 nan 8.360 nan 0.000 0.438 158 S N 0.541 116.355 115.700 0.191 0.000 2.537 158 S HA 0.684 5.154 4.470 -0.000 0.000 0.270 158 S C -1.208 173.488 174.600 0.159 0.000 1.142 158 S CA -0.893 57.380 58.200 0.122 0.000 0.870 158 S CB 0.980 64.268 63.200 0.148 0.000 1.112 158 S HN 0.450 nan 8.310 nan 0.000 0.466 159 F N -0.604 119.346 119.950 0.000 0.000 2.626 159 F HA 0.769 5.296 4.527 -0.000 0.000 0.311 159 F C -1.078 174.813 175.800 0.151 0.000 1.088 159 F CA -1.030 57.022 58.000 0.086 0.000 0.949 159 F CB 0.809 39.842 39.000 0.055 0.000 1.322 159 F HN 0.433 nan 8.300 nan 0.000 0.461 160 D N 2.284 122.910 120.400 0.378 0.000 2.295 160 D HA 0.125 4.765 4.640 -0.000 0.000 0.248 160 D C 0.652 177.292 176.300 0.567 0.000 1.154 160 D CA -0.215 53.991 54.000 0.343 0.000 0.857 160 D CB 1.595 42.602 40.800 0.345 0.000 1.117 160 D HN 0.749 nan 8.370 nan 0.000 0.468 161 L N 5.512 126.973 121.223 0.397 0.000 2.353 161 L HA -0.007 4.333 4.340 -0.000 0.000 0.220 161 L C 1.694 178.847 176.870 0.471 0.000 1.133 161 L CA 1.208 56.335 54.840 0.478 0.000 0.798 161 L CB -0.846 41.355 42.059 0.236 0.000 0.922 161 L HN 0.557 nan 8.230 nan 0.000 0.445 162 F N 0.712 120.856 119.950 0.323 0.000 2.063 162 F HA -0.315 4.212 4.527 -0.000 0.000 0.298 162 F C 2.198 177.979 175.800 -0.030 0.000 1.105 162 F CA 2.270 60.339 58.000 0.115 0.000 1.215 162 F CB 0.024 38.985 39.000 -0.064 0.000 0.972 162 F HN 0.192 nan 8.300 nan 0.000 0.483 163 E N -1.413 118.848 120.200 0.101 0.000 2.489 163 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 163 E C -0.205 176.080 176.600 -0.524 0.000 1.057 163 E CA 0.385 56.614 56.400 -0.284 0.000 0.866 163 E CB -0.146 29.231 29.700 -0.539 0.000 0.916 163 E HN 0.574 nan 8.360 nan 0.000 0.500 164 Y N 0.104 120.482 120.300 0.130 0.000 2.672 164 Y HA 0.288 4.838 4.550 -0.000 0.000 0.272 164 Y C 0.602 176.543 175.900 0.069 0.000 1.055 164 Y CA -0.534 57.621 58.100 0.092 0.000 1.151 164 Y CB 0.289 38.822 38.460 0.122 0.000 1.190 164 Y HN -0.255 nan 8.280 nan 0.000 0.574 165 R N 0.077 120.639 120.500 0.102 0.000 2.577 165 R HA 0.513 4.853 4.340 -0.000 0.000 0.269 165 R C 1.047 177.362 176.300 0.025 0.000 1.084 165 R CA 0.374 56.504 56.100 0.050 0.000 1.163 165 R CB 0.532 30.820 30.300 -0.019 0.000 1.100 165 R HN 0.553 nan 8.270 nan 0.000 0.547 166 G N 1.270 110.072 108.800 0.005 0.000 2.574 166 G HA2 -0.424 3.535 3.960 -0.000 0.000 0.286 166 G HA3 -0.424 3.535 3.960 -0.000 0.000 0.286 166 G C 0.765 175.665 174.900 -0.000 0.000 1.212 166 G CA 0.771 45.865 45.100 -0.010 0.000 0.979 166 G HN 0.667 nan 8.290 nan 0.000 0.557 167 E N 0.709 120.906 120.200 -0.005 0.000 2.265 167 E HA -0.019 4.331 4.350 -0.000 0.000 0.196 167 E C 2.376 178.985 176.600 0.015 0.000 0.996 167 E CA 2.035 58.433 56.400 -0.004 0.000 0.832 167 E CB -0.246 29.449 29.700 -0.009 0.000 0.756 167 E HN 0.596 nan 8.360 nan 0.000 0.491 168 K N -0.257 120.165 120.400 0.037 0.000 2.280 168 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 168 K C 1.871 178.532 176.600 0.102 0.000 1.047 168 K CA 0.804 57.138 56.287 0.080 0.000 0.942 168 K CB -0.156 32.408 32.500 0.108 0.000 0.739 168 K HN 0.162 nan 8.250 nan 0.000 0.457 169 L N 1.681 122.955 121.223 0.085 0.000 2.131 169 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 169 L C 2.354 179.222 176.870 -0.004 0.000 1.092 169 L CA 1.538 56.420 54.840 0.070 0.000 0.759 169 L CB -0.407 41.695 42.059 0.071 0.000 0.903 169 L HN 0.063 nan 8.230 nan 0.000 0.435 170 R N -0.371 120.126 120.500 -0.005 0.000 2.080 170 R HA -0.242 4.098 4.340 -0.000 0.000 0.236 170 R C 2.330 178.604 176.300 -0.043 0.000 1.137 170 R CA 2.060 58.150 56.100 -0.016 0.000 0.943 170 R CB -0.403 29.892 30.300 -0.009 0.000 0.846 170 R HN 0.588 nan 8.270 nan 0.000 0.431 171 E N 0.083 120.254 120.200 -0.048 0.000 2.110 171 E HA -0.240 4.109 4.350 -0.000 0.000 0.193 171 E C 1.840 178.338 176.600 -0.169 0.000 0.988 171 E CA 1.304 57.657 56.400 -0.079 0.000 0.804 171 E CB 0.080 29.750 29.700 -0.050 0.000 0.745 171 E HN 0.060 nan 8.360 nan 0.000 0.458 172 K N 0.828 121.085 120.400 -0.239 0.000 2.025 172 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 172 K C 2.086 178.439 176.600 -0.412 0.000 1.049 172 K CA 1.190 57.173 56.287 -0.507 0.000 0.933 172 K CB -0.492 31.453 32.500 -0.926 0.000 0.714 172 K HN 0.180 nan 8.250 nan 0.000 0.438 173 L N 0.402 121.478 121.223 -0.244 0.000 2.046 173 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 173 L C 2.450 179.275 176.870 -0.075 0.000 1.077 173 L CA 1.641 56.443 54.840 -0.065 0.000 0.747 173 L CB -0.334 41.730 42.059 0.008 0.000 0.896 173 L HN 0.393 nan 8.230 nan 0.000 0.432 174 E N -0.341 119.791 120.200 -0.112 0.000 2.204 174 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 174 E C 2.203 178.686 176.600 -0.195 0.000 0.989 174 E CA 1.126 57.439 56.400 -0.145 0.000 0.824 174 E CB 0.146 29.820 29.700 -0.043 0.000 0.756 174 E HN 0.506 nan 8.360 nan 0.000 0.477 175 S N -0.635 114.915 115.700 -0.250 0.000 2.400 175 S HA -0.210 4.260 4.470 -0.000 0.000 0.232 175 S C 1.696 176.049 174.600 -0.410 0.000 1.025 175 S CA 1.047 59.035 58.200 -0.353 0.000 0.993 175 S CB -0.491 62.415 63.200 -0.490 0.000 0.808 175 S HN 0.346 nan 8.310 nan 0.000 0.478 176 Y N 1.611 121.762 120.300 -0.248 0.000 2.201 176 Y HA 0.310 4.860 4.550 -0.000 0.000 0.292 176 Y C 2.440 178.245 175.900 -0.158 0.000 1.119 176 Y CA 0.628 58.582 58.100 -0.244 0.000 1.127 176 Y CB -0.508 37.597 38.460 -0.591 0.000 1.019 176 Y HN 0.145 nan 8.280 nan 0.000 0.514 177 L N 0.533 121.671 121.223 -0.142 0.000 2.131 177 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 177 L C 2.412 179.070 176.870 -0.353 0.000 1.092 177 L CA 1.584 56.275 54.840 -0.249 0.000 0.759 177 L CB -0.757 41.002 42.059 -0.499 0.000 0.903 177 L HN 0.396 nan 8.230 nan 0.000 0.435 178 Q N 0.209 119.794 119.800 -0.358 0.000 2.488 178 Q HA -0.140 4.200 4.340 -0.000 0.000 0.211 178 Q C 1.755 177.766 176.000 0.019 0.000 0.967 178 Q CA 1.562 57.293 55.803 -0.120 0.000 0.926 178 Q CB -0.528 28.200 28.738 -0.016 0.000 0.992 178 Q HN 0.552 nan 8.270 nan 0.000 0.506 179 T N -3.235 111.343 114.554 0.040 0.000 3.007 179 T HA 0.132 4.482 4.350 -0.000 0.000 0.270 179 T C 1.553 176.312 174.700 0.099 0.000 1.107 179 T CA 0.818 62.966 62.100 0.080 0.000 1.118 179 T CB -0.279 68.662 68.868 0.121 0.000 0.889 179 T HN 0.633 nan 8.240 nan 0.000 0.506 180 G N 1.029 109.903 108.800 0.124 0.000 2.162 180 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 180 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 180 G C 0.718 175.681 174.900 0.105 0.000 0.976 180 G CA 0.368 45.539 45.100 0.119 0.000 0.655 180 G HN 0.550 nan 8.290 nan 0.000 0.533 181 Q N -1.022 118.849 119.800 0.118 0.000 2.247 181 Q HA 0.393 4.733 4.340 -0.000 0.000 0.204 181 Q C 0.281 176.175 176.000 -0.176 0.000 0.872 181 Q CA 0.238 56.035 55.803 -0.011 0.000 0.951 181 Q CB 0.303 29.027 28.738 -0.023 0.000 1.099 181 Q HN 0.552 nan 8.270 nan 0.000 0.501 182 F N -1.395 118.635 119.950 0.133 0.000 2.470 182 F HA 0.212 4.739 4.527 0.000 0.000 0.329 182 F C 1.091 176.970 175.800 0.130 0.000 1.072 182 F CA -0.797 57.287 58.000 0.140 0.000 0.989 182 F CB 1.361 40.412 39.000 0.085 0.000 1.193 182 F HN -0.156 nan 8.300 nan 0.000 0.481 183 C N -0.409 119.080 119.300 0.315 0.000 2.820 183 C HA 0.275 4.735 4.460 -0.000 0.000 0.323 183 C C 0.535 175.653 174.990 0.214 0.000 1.279 183 C CA 0.273 59.446 59.018 0.259 0.000 1.790 183 C CB -0.718 27.152 27.740 0.217 0.000 2.328 183 C HN 0.802 nan 8.230 nan 0.000 0.579 184 S N -0.397 115.432 115.700 0.213 0.000 2.625 184 S HA 0.804 5.274 4.470 -0.000 0.000 0.271 184 S C -1.357 173.293 174.600 0.083 0.000 1.161 184 S CA -0.558 57.723 58.200 0.134 0.000 0.820 184 S CB 1.255 64.528 63.200 0.121 0.000 1.137 184 S HN 0.214 nan 8.310 nan 0.000 0.470 185 I N 1.163 121.752 120.570 0.031 0.000 2.582 185 I HA 0.608 4.778 4.170 -0.000 0.000 0.292 185 I C -1.144 174.943 176.117 -0.048 0.000 1.066 185 I CA -0.774 60.517 61.300 -0.014 0.000 1.053 185 I CB 2.035 40.073 38.000 0.063 0.000 1.241 185 I HN 0.758 nan 8.210 nan 0.000 0.421 186 I N 6.305 126.804 120.570 -0.120 0.000 2.647 186 I HA 0.593 4.763 4.170 -0.000 0.000 0.295 186 I C -1.708 174.416 176.117 0.012 0.000 1.078 186 I CA -0.499 60.718 61.300 -0.138 0.000 1.048 186 I CB 2.082 39.993 38.000 -0.148 0.000 1.239 186 I HN 0.656 nan 8.210 nan 0.000 0.421 187 Y N 2.947 123.236 120.300 -0.018 0.000 2.624 187 Y HA 0.684 5.234 4.550 0.000 0.000 0.334 187 Y C -1.355 174.552 175.900 0.011 0.000 1.155 187 Y CA -1.124 56.975 58.100 -0.001 0.000 1.046 187 Y CB 0.682 39.124 38.460 -0.030 0.000 1.316 187 Y HN 0.466 nan 8.280 nan 0.000 0.457 188 S N 1.718 117.511 115.700 0.156 0.000 2.509 188 S HA 0.693 5.163 4.470 -0.000 0.000 0.297 188 S C -1.167 173.529 174.600 0.161 0.000 1.118 188 S CA -0.575 57.681 58.200 0.094 0.000 1.074 188 S CB 1.619 64.881 63.200 0.104 0.000 1.038 188 S HN 0.819 nan 8.310 nan 0.000 0.498 189 N N 1.967 120.724 118.700 0.094 0.000 2.533 189 N HA 0.484 5.224 4.740 -0.000 0.000 0.289 189 N C -3.314 172.139 175.510 -0.095 0.000 1.103 189 N CA -1.547 51.509 53.050 0.010 0.000 0.877 189 N CB 1.685 40.235 38.487 0.104 0.000 1.419 189 N HN 0.282 nan 8.380 nan 0.000 0.517 190 P HA 0.075 nan 4.420 nan 0.000 0.269 190 P C -0.541 176.578 177.300 -0.302 0.000 1.215 190 P CA -0.088 62.682 63.100 -0.550 0.000 0.780 190 P CB 0.535 31.396 31.700 -1.399 0.000 0.898 191 N N 2.420 120.972 118.700 -0.248 0.000 2.499 191 N HA 0.046 4.786 4.740 -0.000 0.000 0.281 191 N C -0.657 174.899 175.510 0.076 0.000 1.098 191 N CA -0.271 52.759 53.050 -0.033 0.000 0.979 191 N CB 0.253 38.720 38.487 -0.033 0.000 1.121 191 N HN 0.265 nan 8.380 nan 0.000 0.466 192 N N 4.145 122.912 118.700 0.113 0.000 2.437 192 N HA 0.289 5.029 4.740 -0.000 0.000 0.259 192 N C -2.090 173.408 175.510 -0.019 0.000 0.983 192 N CA -2.102 50.975 53.050 0.046 0.000 0.937 192 N CB 1.500 40.126 38.487 0.232 0.000 1.122 192 N HN 0.435 nan 8.380 nan 0.000 0.499 193 P HA 0.123 nan 4.420 nan 0.000 0.275 193 P C 0.562 177.760 177.300 -0.169 0.000 1.310 193 P CA 0.324 63.225 63.100 -0.332 0.000 0.904 193 P CB 0.370 31.903 31.700 -0.278 0.000 1.381 194 T N -7.375 107.122 114.554 -0.094 0.000 3.057 194 T HA -0.025 4.325 4.350 -0.000 0.000 0.254 194 T C 1.087 175.942 174.700 0.257 0.000 1.094 194 T CA -0.058 62.018 62.100 -0.041 0.000 1.088 194 T CB -0.943 67.716 68.868 -0.350 0.000 0.934 194 T HN 0.143 nan 8.240 nan 0.000 0.497 195 W N 1.690 123.004 121.300 0.023 0.000 2.589 195 W HA -0.264 4.396 4.660 -0.000 0.000 0.272 195 W C -0.644 175.897 176.519 0.037 0.000 1.060 195 W CA 0.232 57.607 57.345 0.051 0.000 0.533 195 W CB -1.416 28.114 29.460 0.116 0.000 2.084 195 W HN 0.468 nan 8.180 nan 0.000 1.371 196 Q N 0.165 119.977 119.800 0.020 0.000 2.395 196 Q HA 0.199 4.539 4.340 -0.000 0.000 0.271 196 Q C 0.436 176.338 176.000 -0.162 0.000 1.026 196 Q CA 0.833 56.618 55.803 -0.031 0.000 0.900 196 Q CB 1.062 29.813 28.738 0.022 0.000 1.266 196 Q HN 0.069 nan 8.270 nan 0.000 0.430 200 D N 0.159 120.559 120.400 0.000 0.000 2.219 200 D HA -0.021 4.619 4.640 -0.000 0.000 0.205 200 D C 1.831 178.059 176.300 -0.120 0.000 0.970 200 D CA 1.379 55.384 54.000 0.009 0.000 0.851 200 D CB 0.164 41.020 40.800 0.094 0.000 0.943 200 D HN 0.748 nan 8.370 nan 0.000 0.488 201 E N 0.875 121.017 120.200 -0.095 0.000 2.058 201 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 201 E C 1.555 178.072 176.600 -0.139 0.000 0.997 201 E CA 1.160 57.487 56.400 -0.121 0.000 0.801 201 E CB 0.075 29.732 29.700 -0.071 0.000 0.746 201 E HN 0.338 nan 8.360 nan 0.000 0.450 202 E N 0.409 120.544 120.200 -0.108 0.000 2.072 202 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 202 E C 2.313 178.830 176.600 -0.139 0.000 0.985 202 E CA 1.069 57.404 56.400 -0.108 0.000 0.801 202 E CB -0.063 29.577 29.700 -0.099 0.000 0.750 202 E HN 0.323 nan 8.360 nan 0.000 0.452 203 L N 0.580 121.723 121.223 -0.133 0.000 2.083 203 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 203 L C 2.539 179.303 176.870 -0.178 0.000 1.083 203 L CA 1.147 55.948 54.840 -0.065 0.000 0.752 203 L CB -0.327 41.800 42.059 0.112 0.000 0.899 203 L HN 0.061 nan 8.230 nan 0.000 0.433 204 R N 0.027 120.203 120.500 -0.541 0.000 2.081 204 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 204 R C 2.300 178.447 176.300 -0.255 0.000 1.131 204 R CA 1.329 56.995 56.100 -0.724 0.000 0.960 204 R CB -0.382 29.472 30.300 -0.743 0.000 0.856 204 R HN 0.307 nan 8.270 nan 0.000 0.436 205 I N 0.684 121.152 120.570 -0.170 0.000 2.163 205 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 205 I C 2.253 178.359 176.117 -0.019 0.000 1.085 205 I CA 1.491 62.748 61.300 -0.073 0.000 1.347 205 I CB -0.242 37.724 38.000 -0.056 0.000 1.044 205 I HN 0.125 nan 8.210 nan 0.000 0.408 206 I N 0.488 121.046 120.570 -0.019 0.000 2.179 206 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 206 I C 2.656 178.827 176.117 0.089 0.000 1.088 206 I CA 1.726 63.048 61.300 0.037 0.000 1.357 206 I CB -0.932 37.079 38.000 0.019 0.000 1.051 206 I HN 0.275 nan 8.210 nan 0.000 0.409 207 G N 0.159 109.022 108.800 0.104 0.000 2.418 207 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 207 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 207 G C 1.537 176.511 174.900 0.123 0.000 1.158 207 G CA 0.542 45.738 45.100 0.160 0.000 0.771 207 G HN 0.400 nan 8.290 nan 0.000 0.545 208 E N -0.020 120.227 120.200 0.078 0.000 2.077 208 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 208 E C 2.576 179.215 176.600 0.065 0.000 0.989 208 E CA 0.544 56.978 56.400 0.057 0.000 0.800 208 E CB -0.179 29.532 29.700 0.018 0.000 0.746 208 E HN 0.371 nan 8.360 nan 0.000 0.452 209 L N 0.424 121.701 121.223 0.089 0.000 2.093 209 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 209 L C 2.549 179.535 176.870 0.193 0.000 1.085 209 L CA 0.748 55.688 54.840 0.167 0.000 0.755 209 L CB -0.388 41.775 42.059 0.173 0.000 0.904 209 L HN 0.142 nan 8.230 nan 0.000 0.435 210 A N -0.417 122.490 122.820 0.145 0.000 1.933 210 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 210 A C 2.358 180.012 177.584 0.117 0.000 1.175 210 A CA 2.283 54.406 52.037 0.143 0.000 0.628 210 A CB -0.795 18.288 19.000 0.138 0.000 0.814 210 A HN 0.355 nan 8.150 nan 0.000 0.444 211 T N -0.531 114.077 114.554 0.090 0.000 2.777 211 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 211 T C 1.997 176.703 174.700 0.010 0.000 1.040 211 T CA 1.598 63.732 62.100 0.056 0.000 1.141 211 T CB -0.144 68.755 68.868 0.052 0.000 0.868 211 T HN 0.618 nan 8.240 nan 0.000 0.444 212 K N 0.293 120.674 120.400 -0.032 0.000 2.057 212 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 212 K C 1.662 178.080 176.600 -0.303 0.000 1.049 212 K CA 1.281 57.456 56.287 -0.187 0.000 0.931 212 K CB -0.045 32.292 32.500 -0.271 0.000 0.714 212 K HN 0.432 nan 8.250 nan 0.000 0.440 213 H N -0.014 119.078 119.070 0.036 0.000 2.529 213 H HA 0.017 4.573 4.556 -0.000 0.000 0.277 213 H C -0.353 174.994 175.328 0.031 0.000 1.004 213 H CA 0.440 56.510 56.048 0.036 0.000 1.167 213 H CB 0.210 30.004 29.762 0.053 0.000 1.445 213 H HN 0.359 nan 8.280 nan 0.000 0.554 214 D N 1.521 121.982 120.400 0.101 0.000 2.803 214 D HA -0.159 4.481 4.640 -0.000 0.000 0.233 214 D C -0.288 176.092 176.300 0.133 0.000 1.182 214 D CA 0.581 54.637 54.000 0.094 0.000 0.726 214 D CB -1.246 39.579 40.800 0.042 0.000 0.987 214 D HN 0.255 nan 8.370 nan 0.000 0.412 215 V N -1.218 118.786 119.914 0.150 0.000 2.960 215 V HA 0.739 4.859 4.120 -0.000 0.000 0.315 215 V C 0.730 176.894 176.094 0.116 0.000 1.087 215 V CA -1.151 61.243 62.300 0.156 0.000 0.982 215 V CB 2.126 34.047 31.823 0.164 0.000 1.039 215 V HN 0.146 nan 8.190 nan 0.000 0.437 216 I N 2.220 122.842 120.570 0.086 0.000 2.353 216 I HA 0.444 4.614 4.170 -0.000 0.000 0.293 216 I C -0.424 175.718 176.117 0.041 0.000 0.992 216 I CA -0.772 60.540 61.300 0.020 0.000 1.268 216 I CB 1.869 39.822 38.000 -0.080 0.000 1.387 216 I HN 0.452 nan 8.210 nan 0.000 0.478 217 V N 7.732 127.682 119.914 0.060 0.000 2.383 217 V HA 0.328 4.448 4.120 -0.000 0.000 0.275 217 V C 0.193 176.287 176.094 0.000 0.000 1.036 217 V CA -0.397 61.944 62.300 0.067 0.000 0.889 217 V CB 1.174 33.088 31.823 0.151 0.000 0.985 217 V HN 0.451 nan 8.190 nan 0.000 0.459 218 I N 4.533 125.050 120.570 -0.089 0.000 2.297 218 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 218 I C 0.359 176.279 176.117 -0.328 0.000 1.033 218 I CA -0.006 61.197 61.300 -0.163 0.000 1.253 218 I CB 0.983 38.863 38.000 -0.201 0.000 1.396 218 I HN 0.657 nan 8.210 nan 0.000 0.476 219 E N 5.949 125.968 120.200 -0.302 0.000 2.081 219 E HA 0.097 4.447 4.350 -0.000 0.000 0.276 219 E C -0.942 175.494 176.600 -0.273 0.000 0.950 219 E CA -0.667 55.448 56.400 -0.475 0.000 0.776 219 E CB 0.882 30.417 29.700 -0.274 0.000 1.094 219 E HN 0.412 nan 8.360 nan 0.000 0.402 220 D N 5.377 125.606 120.400 -0.285 0.000 2.393 220 D HA 0.086 4.726 4.640 -0.000 0.000 0.232 220 D C -0.088 176.167 176.300 -0.076 0.000 1.192 220 D CA -0.218 53.692 54.000 -0.149 0.000 0.882 220 D CB 0.564 41.291 40.800 -0.122 0.000 1.038 220 D HN 0.558 nan 8.370 nan 0.000 0.499 221 L N 3.532 124.738 121.223 -0.028 0.000 3.001 221 L HA 0.266 4.606 4.340 -0.000 0.000 0.234 221 L C 1.958 178.846 176.870 0.031 0.000 1.321 221 L CA -0.441 54.434 54.840 0.059 0.000 1.138 221 L CB 0.078 42.268 42.059 0.218 0.000 1.503 221 L HN 0.382 nan 8.230 nan 0.000 0.487 222 A N -0.434 122.326 122.820 -0.099 0.000 1.940 222 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 222 A C 1.126 178.436 177.584 -0.457 0.000 1.176 222 A CA 1.429 53.270 52.037 -0.327 0.000 0.631 222 A CB -0.479 18.207 19.000 -0.523 0.000 0.814 222 A HN 0.517 nan 8.150 nan 0.000 0.446 223 Y N -1.273 119.010 120.300 -0.028 0.000 2.933 223 Y HA 0.369 4.919 4.550 0.000 0.000 0.380 223 Y C 0.127 176.039 175.900 0.020 0.000 1.056 223 Y CA -1.436 56.662 58.100 -0.003 0.000 1.704 223 Y CB -0.799 37.674 38.460 0.022 0.000 1.558 223 Y HN 0.280 nan 8.280 nan 0.000 0.501 224 F N 1.940 121.881 119.950 -0.016 0.000 2.580 224 F HA 0.276 4.803 4.527 0.000 0.000 0.398 224 F C 1.225 177.088 175.800 0.104 0.000 1.023 224 F CA 1.212 59.209 58.000 -0.004 0.000 1.188 224 F CB -0.136 38.819 39.000 -0.075 0.000 1.005 224 F HN 0.535 nan 8.300 nan 0.000 0.546 228 F N 1.810 121.847 119.950 0.145 0.000 2.804 228 F HA 0.246 4.773 4.527 -0.000 0.000 0.303 228 F C 2.197 177.993 175.800 -0.006 0.000 1.154 228 F CA 0.106 58.139 58.000 0.055 0.000 1.401 228 F CB -0.118 38.947 39.000 0.109 0.000 1.106 228 F HN 0.201 nan 8.300 nan 0.000 0.568 229 R N -0.146 120.418 120.500 0.107 0.000 2.236 229 R HA 0.023 4.363 4.340 -0.000 0.000 0.208 229 R C 0.524 176.796 176.300 -0.047 0.000 1.036 229 R CA 0.709 56.834 56.100 0.042 0.000 1.001 229 R CB 0.120 30.442 30.300 0.036 0.000 0.896 229 R HN -0.014 nan 8.270 nan 0.000 0.464 230 K N 0.037 120.334 120.400 -0.172 0.000 2.349 230 K HA 0.210 4.530 4.320 -0.000 0.000 0.243 230 K C -1.181 175.201 176.600 -0.364 0.000 1.058 230 K CA -0.794 55.292 56.287 -0.335 0.000 0.871 230 K CB 1.245 33.346 32.500 -0.665 0.000 1.337 230 K HN -0.250 nan 8.250 nan 0.000 0.469 231 D N 1.032 121.232 120.400 -0.333 0.000 2.420 231 D HA 0.205 4.845 4.640 -0.000 0.000 0.255 231 D C -0.694 175.545 176.300 -0.100 0.000 1.185 231 D CA -0.309 53.589 54.000 -0.171 0.000 0.904 231 D CB 0.210 41.008 40.800 -0.004 0.000 1.102 231 D HN 0.282 nan 8.370 nan 0.000 0.534 232 Y N 1.026 121.367 120.300 0.068 0.000 2.532 232 Y HA 0.093 4.643 4.550 -0.000 0.000 0.283 232 Y C 2.119 178.147 175.900 0.213 0.000 1.181 232 Y CA -0.196 57.974 58.100 0.117 0.000 1.256 232 Y CB -0.094 38.452 38.460 0.144 0.000 1.112 232 Y HN 0.325 nan 8.280 nan 0.000 0.521 233 S N -1.699 114.033 115.700 0.054 0.000 2.575 233 S HA 0.068 4.538 4.470 -0.000 0.000 0.215 233 S C 0.183 174.706 174.600 -0.128 0.000 0.966 233 S CA -0.174 57.936 58.200 -0.149 0.000 0.911 233 S CB -0.448 62.342 63.200 -0.683 0.000 0.780 233 S HN 0.280 nan 8.310 nan 0.000 0.514 234 H N 3.490 122.624 119.070 0.107 0.000 2.519 234 H HA 0.416 4.972 4.556 -0.000 0.000 0.316 234 H C -2.762 172.413 175.328 -0.255 0.000 1.065 234 H CA -2.087 53.949 56.048 -0.020 0.000 1.264 234 H CB 0.967 30.693 29.762 -0.061 0.000 1.413 234 H HN 0.302 nan 8.280 nan 0.000 0.465 235 P HA 0.058 nan 4.420 nan 0.000 0.276 235 P C 0.878 178.025 177.300 -0.256 0.000 1.230 235 P CA 0.274 63.002 63.100 -0.620 0.000 0.776 235 P CB 1.004 32.495 31.700 -0.348 0.000 0.888 236 G N 1.727 110.424 108.800 -0.173 0.000 2.148 236 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.254 236 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.254 236 G C -0.190 174.735 174.900 0.042 0.000 0.981 236 G CA 0.504 45.621 45.100 0.028 0.000 0.670 236 G HN 0.838 nan 8.290 nan 0.000 0.528 237 E N -0.550 119.558 120.200 -0.153 0.000 2.366 237 E HA 0.661 5.011 4.350 -0.000 0.000 0.278 237 E C -3.148 173.027 176.600 -0.710 0.000 0.923 237 E CA -2.498 53.755 56.400 -0.245 0.000 0.761 237 E CB 2.615 32.230 29.700 -0.140 0.000 1.231 237 E HN 0.113 nan 8.360 nan 0.000 0.443 238 P HA 0.115 nan 4.420 nan 0.000 0.274 238 P C -0.171 176.969 177.300 -0.267 0.000 1.237 238 P CA -0.371 62.380 63.100 -0.581 0.000 0.793 238 P CB 0.895 32.502 31.700 -0.155 0.000 0.977 239 L N 1.460 122.611 121.223 -0.121 0.000 2.436 239 L HA 0.245 4.585 4.340 -0.000 0.000 0.265 239 L C 0.363 177.191 176.870 -0.069 0.000 1.168 239 L CA -0.352 54.477 54.840 -0.020 0.000 0.815 239 L CB -0.123 42.080 42.059 0.239 0.000 1.109 239 L HN 0.366 nan 8.230 nan 0.000 0.462 240 Y N -0.410 119.963 120.300 0.122 0.000 2.528 240 Y HA 0.266 4.816 4.550 -0.000 0.000 0.335 240 Y C 0.212 175.866 175.900 -0.411 0.000 1.093 240 Y CA -0.909 57.180 58.100 -0.018 0.000 1.134 240 Y CB 1.022 39.449 38.460 -0.055 0.000 1.253 240 Y HN 0.436 nan 8.280 nan 0.000 0.478 241 Q N 3.724 123.289 119.800 -0.392 0.000 2.247 241 Q HA 0.140 4.480 4.340 -0.000 0.000 0.288 241 Q C -2.651 173.063 176.000 -0.477 0.000 1.079 241 Q CA -1.238 54.040 55.803 -0.874 0.000 0.932 241 Q CB 0.308 28.595 28.738 -0.752 0.000 1.133 241 Q HN 0.205 nan 8.270 nan 0.000 0.377 242 P HA 0.063 nan 4.420 nan 0.000 0.266 242 P C -1.294 175.928 177.300 -0.130 0.000 1.195 242 P CA 0.011 62.998 63.100 -0.188 0.000 0.768 242 P CB 1.131 32.770 31.700 -0.102 0.000 0.838 243 S N 1.634 117.284 115.700 -0.083 0.000 2.537 243 S HA 0.186 4.656 4.470 -0.000 0.000 0.270 243 S C 0.548 175.121 174.600 -0.046 0.000 1.142 243 S CA -0.706 57.450 58.200 -0.073 0.000 0.870 243 S CB 1.333 64.441 63.200 -0.153 0.000 1.112 243 S HN 0.145 nan 8.310 nan 0.000 0.466 244 V N 4.387 124.327 119.914 0.044 0.000 2.720 244 V HA -0.001 4.119 4.120 -0.000 0.000 0.256 244 V C 2.349 178.387 176.094 -0.093 0.000 1.082 244 V CA 2.642 65.016 62.300 0.124 0.000 1.101 244 V CB -0.873 31.078 31.823 0.214 0.000 0.693 244 V HN 0.970 nan 8.190 nan 0.000 0.479 245 A N 0.059 122.638 122.820 -0.401 0.000 2.076 245 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 245 A C 1.900 179.220 177.584 -0.439 0.000 1.160 245 A CA 1.761 53.331 52.037 -0.778 0.000 0.653 245 A CB -0.626 17.622 19.000 -1.252 0.000 0.801 245 A HN 0.688 nan 8.150 nan 0.000 0.455 246 N N -1.519 116.872 118.700 -0.515 0.000 2.512 246 N HA -0.072 4.668 4.740 -0.000 0.000 0.183 246 N C 0.109 175.176 175.510 -0.738 0.000 1.073 246 N CA 1.081 53.698 53.050 -0.722 0.000 0.911 246 N CB -0.078 37.749 38.487 -1.099 0.000 0.964 246 N HN 0.686 nan 8.380 nan 0.000 0.447 247 Y N -1.148 119.139 120.300 -0.022 0.000 2.563 247 Y HA 0.322 4.872 4.550 -0.000 0.000 0.250 247 Y C 0.671 176.597 175.900 0.044 0.000 1.126 247 Y CA -0.413 57.694 58.100 0.011 0.000 1.231 247 Y CB 0.669 39.133 38.460 0.006 0.000 1.288 247 Y HN -0.248 nan 8.280 nan 0.000 0.537 248 T N -1.234 113.423 114.554 0.173 0.000 2.830 248 T HA 0.238 4.588 4.350 -0.000 0.000 0.322 248 T C -0.696 174.159 174.700 0.259 0.000 1.501 248 T CA -0.476 61.737 62.100 0.188 0.000 1.036 248 T CB 1.262 70.249 68.868 0.198 0.000 1.379 248 T HN -0.090 nan 8.240 nan 0.000 0.493 249 D N 1.492 122.000 120.400 0.181 0.000 2.350 249 D HA 0.154 4.794 4.640 -0.000 0.000 0.213 249 D C 0.014 176.287 176.300 -0.044 0.000 1.031 249 D CA 0.198 54.268 54.000 0.116 0.000 0.861 249 D CB 0.183 40.998 40.800 0.025 0.000 0.926 249 D HN 0.322 nan 8.370 nan 0.000 0.520 250 N N 1.466 120.202 118.700 0.061 0.000 3.034 250 N HA 0.121 4.861 4.740 -0.000 0.000 0.265 250 N C -0.862 174.672 175.510 0.039 0.000 1.166 250 N CA -0.211 52.827 53.050 -0.021 0.000 1.081 250 N CB -0.358 38.153 38.487 0.040 0.000 1.378 250 N HN 0.225 nan 8.380 nan 0.000 0.520 251 Y N -1.451 118.821 120.300 -0.047 0.000 2.571 251 Y HA 0.697 5.247 4.550 0.000 0.000 0.341 251 Y C -1.227 174.642 175.900 -0.052 0.000 1.076 251 Y CA -1.430 56.646 58.100 -0.040 0.000 1.029 251 Y CB 1.174 39.629 38.460 -0.009 0.000 1.308 251 Y HN -0.022 nan 8.280 nan 0.000 0.461 252 I N 4.189 124.849 120.570 0.149 0.000 2.447 252 I HA 0.362 4.532 4.170 -0.000 0.000 0.287 252 I C -1.164 175.020 176.117 0.111 0.000 1.023 252 I CA -0.788 60.574 61.300 0.103 0.000 1.083 252 I CB 1.907 39.921 38.000 0.022 0.000 1.245 252 I HN 0.549 nan 8.210 nan 0.000 0.434 253 L N 6.160 127.469 121.223 0.143 0.000 2.265 253 L HA 0.637 4.977 4.340 -0.000 0.000 0.289 253 L C 0.355 177.237 176.870 0.020 0.000 1.033 253 L CA -0.604 54.276 54.840 0.068 0.000 0.814 253 L CB 1.410 43.523 42.059 0.091 0.000 1.203 253 L HN 0.630 nan 8.230 nan 0.000 0.423 254 A N 4.780 127.582 122.820 -0.029 0.000 2.279 254 A HA 0.559 4.879 4.320 -0.000 0.000 0.306 254 A C -0.693 176.863 177.584 -0.047 0.000 1.300 254 A CA -0.352 51.653 52.037 -0.054 0.000 0.925 254 A CB 0.537 19.482 19.000 -0.092 0.000 1.152 254 A HN 0.575 nan 8.150 nan 0.000 0.544 255 L N 3.440 124.623 121.223 -0.066 0.000 2.294 255 L HA 0.540 4.880 4.340 -0.000 0.000 0.283 255 L C 0.229 177.020 176.870 -0.132 0.000 1.015 255 L CA 0.176 54.957 54.840 -0.098 0.000 0.831 255 L CB 1.419 43.375 42.059 -0.172 0.000 1.217 255 L HN 0.565 nan 8.230 nan 0.000 0.420 256 S N 1.708 117.337 115.700 -0.118 0.000 2.616 256 S HA 0.369 4.839 4.470 -0.000 0.000 0.277 256 S C 1.154 175.709 174.600 -0.074 0.000 1.234 256 S CA 0.061 58.195 58.200 -0.111 0.000 1.028 256 S CB 1.114 64.227 63.200 -0.146 0.000 0.988 256 S HN 0.814 nan 8.310 nan 0.000 0.522 257 S N 2.637 118.314 115.700 -0.039 0.000 2.558 257 S HA 0.168 4.638 4.470 -0.000 0.000 0.217 257 S C 0.793 175.494 174.600 0.169 0.000 0.975 257 S CA -0.294 57.945 58.200 0.065 0.000 0.912 257 S CB -0.215 62.979 63.200 -0.009 0.000 0.776 257 S HN 0.504 nan 8.310 nan 0.000 0.526 261 F N 1.237 121.247 119.950 0.101 0.000 2.735 261 F HA 0.344 4.872 4.527 0.000 0.000 0.308 261 F C 1.116 177.029 175.800 0.188 0.000 1.112 261 F CA 0.471 58.535 58.000 0.107 0.000 1.235 261 F CB 0.785 39.732 39.000 -0.087 0.000 1.027 261 F HN 0.031 nan 8.300 nan 0.000 0.528 262 S N 0.369 116.259 115.700 0.317 0.000 3.491 262 S HA -0.306 4.164 4.470 -0.000 0.000 0.371 262 S C -0.005 174.801 174.600 0.343 0.000 0.980 262 S CA 0.664 59.048 58.200 0.307 0.000 1.204 262 S CB -1.856 61.518 63.200 0.291 0.000 0.915 262 S HN 0.541 nan 8.310 nan 0.000 0.482 263 Y N -0.759 119.615 120.300 0.125 0.000 2.715 263 Y HA 0.548 5.098 4.550 -0.000 0.000 0.255 263 Y C 1.496 177.425 175.900 0.048 0.000 1.139 263 Y CA -0.228 57.919 58.100 0.078 0.000 1.151 263 Y CB -0.236 38.261 38.460 0.063 0.000 1.201 263 Y HN 0.399 nan 8.280 nan 0.000 0.556 264 A N -0.140 122.741 122.820 0.100 0.000 1.948 264 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 264 A C 2.473 180.060 177.584 0.005 0.000 1.177 264 A CA 2.105 54.177 52.037 0.057 0.000 0.636 264 A CB -1.138 17.908 19.000 0.076 0.000 0.815 264 A HN 0.565 nan 8.150 nan 0.000 0.449 265 G N -1.622 107.150 108.800 -0.047 0.000 2.448 265 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.219 265 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.219 265 G C 1.391 176.231 174.900 -0.100 0.000 1.127 265 G CA 0.811 45.870 45.100 -0.069 0.000 0.766 265 G HN 0.483 nan 8.290 nan 0.000 0.552 266 Q N -0.119 119.576 119.800 -0.175 0.000 2.403 266 Q HA 0.068 4.408 4.340 -0.000 0.000 0.203 266 Q C 0.394 176.384 176.000 -0.017 0.000 0.932 266 Q CA -0.078 55.641 55.803 -0.140 0.000 0.945 266 Q CB 0.167 28.722 28.738 -0.305 0.000 1.045 266 Q HN 0.271 nan 8.270 nan 0.000 0.511 267 R N 0.193 120.694 120.500 0.002 0.000 3.127 267 R HA -0.208 4.132 4.340 -0.000 0.000 0.247 267 R C -0.464 175.851 176.300 0.026 0.000 0.896 267 R CA 0.327 56.437 56.100 0.017 0.000 0.624 267 R CB -2.683 27.622 30.300 0.009 0.000 1.154 267 R HN 0.203 nan 8.270 nan 0.000 0.474 268 I N -1.150 119.444 120.570 0.041 0.000 2.607 268 I HA 0.748 4.918 4.170 -0.000 0.000 0.290 268 I C 0.254 176.356 176.117 -0.025 0.000 1.129 268 I CA -0.135 61.175 61.300 0.017 0.000 1.042 268 I CB 2.247 40.276 38.000 0.049 0.000 1.242 268 I HN 0.384 nan 8.210 nan 0.000 0.421 269 G N 4.790 113.553 108.800 -0.061 0.000 2.721 269 G HA2 0.703 4.663 3.960 -0.000 0.000 0.296 269 G HA3 0.703 4.663 3.960 -0.000 0.000 0.296 269 G C -2.123 172.709 174.900 -0.113 0.000 1.383 269 G CA -0.590 44.450 45.100 -0.100 0.000 0.788 269 G HN 0.819 nan 8.290 nan 0.000 0.500 270 V N -0.042 119.797 119.914 -0.125 0.000 2.851 270 V HA 0.677 4.797 4.120 -0.000 0.000 0.307 270 V C -0.715 175.333 176.094 -0.076 0.000 1.129 270 V CA -0.717 61.517 62.300 -0.109 0.000 0.932 270 V CB 1.518 33.250 31.823 -0.152 0.000 1.024 270 V HN 0.741 nan 8.190 nan 0.000 0.426 274 S N 3.246 118.691 115.700 -0.425 0.000 2.642 274 S HA 0.018 4.488 4.470 -0.000 0.000 0.308 274 S C 1.427 175.899 174.600 -0.213 0.000 1.255 274 S CA 0.953 58.741 58.200 -0.686 0.000 1.057 274 S CB 0.824 63.257 63.200 -1.279 0.000 0.785 274 S HN 0.898 nan 8.310 nan 0.000 0.500 275 G N 4.740 113.475 108.800 -0.108 0.000 2.418 275 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 275 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 275 G C 1.402 176.301 174.900 -0.002 0.000 1.158 275 G CA 0.801 45.879 45.100 -0.037 0.000 0.771 275 G HN 0.801 nan 8.290 nan 0.000 0.545 276 K N -0.485 119.884 120.400 -0.051 0.000 2.057 276 K HA -0.021 4.299 4.320 -0.000 0.000 0.207 276 K C 2.360 178.930 176.600 -0.049 0.000 1.049 276 K CA 0.992 57.253 56.287 -0.043 0.000 0.931 276 K CB -0.294 32.172 32.500 -0.056 0.000 0.714 276 K HN 0.269 nan 8.250 nan 0.000 0.440 277 L N 0.355 121.509 121.223 -0.115 0.000 2.046 277 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 277 L C 2.109 178.986 176.870 0.012 0.000 1.077 277 L CA 1.625 56.379 54.840 -0.144 0.000 0.747 277 L CB -0.697 41.161 42.059 -0.334 0.000 0.896 277 L HN 0.140 nan 8.230 nan 0.000 0.432 278 Y N 0.552 120.838 120.300 -0.022 0.000 2.151 278 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 278 Y C 2.242 178.198 175.900 0.093 0.000 1.166 278 Y CA 2.169 60.329 58.100 0.099 0.000 1.163 278 Y CB 0.110 38.589 38.460 0.032 0.000 0.974 278 Y HN 0.327 nan 8.280 nan 0.000 0.511 279 E N 0.293 120.610 120.200 0.195 0.000 2.478 279 E HA -0.018 4.332 4.350 -0.000 0.000 0.194 279 E C 0.486 177.106 176.600 0.034 0.000 1.045 279 E CA 0.127 56.593 56.400 0.109 0.000 0.868 279 E CB -0.258 29.492 29.700 0.084 0.000 0.885 279 E HN 0.361 nan 8.360 nan 0.000 0.505 280 R N 1.937 122.446 120.500 0.015 0.000 2.489 280 R HA 0.034 4.374 4.340 -0.000 0.000 0.287 280 R C -0.288 175.943 176.300 -0.114 0.000 1.053 280 R CA 0.114 56.151 56.100 -0.104 0.000 1.036 280 R CB 0.434 30.612 30.300 -0.203 0.000 0.966 280 R HN -0.104 nan 8.270 nan 0.000 0.432 281 E N 3.688 123.779 120.200 -0.181 0.000 2.259 281 E HA 0.069 4.419 4.350 -0.000 0.000 0.281 281 E C -1.340 175.122 176.600 -0.230 0.000 1.037 281 E CA -0.036 56.295 56.400 -0.115 0.000 0.854 281 E CB 0.861 30.519 29.700 -0.070 0.000 1.051 281 E HN 0.471 nan 8.360 nan 0.000 0.409 282 Y N 3.280 123.585 120.300 0.009 0.000 2.426 282 Y HA 0.204 4.754 4.550 -0.000 0.000 0.325 282 Y C -1.863 174.037 175.900 -0.000 0.000 0.989 282 Y CA -2.260 55.834 58.100 -0.009 0.000 1.284 282 Y CB 1.513 39.960 38.460 -0.022 0.000 1.104 282 Y HN 0.513 nan 8.280 nan 0.000 0.481 283 P HA -0.189 nan 4.420 nan 0.000 0.217 283 P C 0.715 178.070 177.300 0.090 0.000 1.148 283 P CA 1.695 64.848 63.100 0.087 0.000 0.834 283 P CB 0.430 32.169 31.700 0.066 0.000 0.783 284 D N -1.446 119.015 120.400 0.100 0.000 2.348 284 D HA -0.029 4.611 4.640 -0.000 0.000 0.216 284 D C 1.773 178.122 176.300 0.082 0.000 0.970 284 D CA 0.647 54.689 54.000 0.070 0.000 0.889 284 D CB -0.409 40.420 40.800 0.048 0.000 0.912 284 D HN 0.252 nan 8.370 nan 0.000 0.524 285 L N 0.426 121.726 121.223 0.129 0.000 2.313 285 L HA -0.008 4.332 4.340 -0.000 0.000 0.214 285 L C 2.117 179.114 176.870 0.212 0.000 1.119 285 L CA 0.597 55.576 54.840 0.230 0.000 0.809 285 L CB -0.182 41.983 42.059 0.177 0.000 0.933 285 L HN -0.037 nan 8.230 nan 0.000 0.449 286 E N 0.423 120.692 120.200 0.115 0.000 2.077 286 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 286 E C 1.939 178.561 176.600 0.035 0.000 0.989 286 E CA 1.269 57.717 56.400 0.079 0.000 0.800 286 E CB 0.013 29.745 29.700 0.052 0.000 0.746 286 E HN 0.476 nan 8.360 nan 0.000 0.452 287 E N 0.754 120.956 120.200 0.003 0.000 2.038 287 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 287 E C 2.086 178.625 176.600 -0.102 0.000 1.000 287 E CA 1.829 58.205 56.400 -0.040 0.000 0.803 287 E CB 0.044 29.717 29.700 -0.044 0.000 0.750 287 E HN 0.207 nan 8.360 nan 0.000 0.448 288 S N -1.407 114.171 115.700 -0.203 0.000 2.486 288 S HA 0.030 4.500 4.470 -0.000 0.000 0.220 288 S C 1.377 175.663 174.600 -0.523 0.000 1.011 288 S CA 0.041 57.989 58.200 -0.419 0.000 0.921 288 S CB -0.049 62.775 63.200 -0.627 0.000 0.785 288 S HN 0.260 nan 8.310 nan 0.000 0.517 289 F N 1.385 121.315 119.950 -0.033 0.000 2.712 289 F HA 0.480 5.007 4.527 -0.000 0.000 0.297 289 F C 1.980 177.764 175.800 -0.027 0.000 1.114 289 F CA -0.123 57.855 58.000 -0.038 0.000 1.305 289 F CB -0.184 38.773 39.000 -0.072 0.000 1.086 289 F HN 0.335 nan 8.300 nan 0.000 0.599 290 G N 1.026 109.900 108.800 0.123 0.000 2.153 290 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.252 290 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.252 290 G C 0.182 175.124 174.900 0.070 0.000 0.994 290 G CA -0.044 45.100 45.100 0.074 0.000 0.698 290 G HN 0.184 nan 8.290 nan 0.000 0.521 291 R N -1.378 119.175 120.500 0.087 0.000 2.771 291 R HA 0.665 5.005 4.340 -0.000 0.000 0.274 291 R C 0.496 176.821 176.300 0.041 0.000 0.987 291 R CA -0.843 55.278 56.100 0.034 0.000 0.908 291 R CB 1.196 31.483 30.300 -0.022 0.000 1.213 291 R HN 0.240 nan 8.270 nan 0.000 0.468 292 L N 1.009 122.246 121.223 0.024 0.000 2.362 292 L HA 0.309 4.649 4.340 -0.000 0.000 0.204 292 L C 0.322 177.221 176.870 0.049 0.000 1.060 292 L CA 1.170 56.037 54.840 0.045 0.000 0.827 292 L CB 0.092 42.169 42.059 0.030 0.000 1.027 292 L HN 0.402 nan 8.230 nan 0.000 0.474 293 R N -0.203 120.300 120.500 0.005 0.000 2.442 293 R HA 0.017 4.357 4.340 -0.000 0.000 0.291 293 R C 0.877 177.152 176.300 -0.042 0.000 1.069 293 R CA 0.066 56.169 56.100 0.004 0.000 1.022 293 R CB 0.235 30.519 30.300 -0.027 0.000 0.976 293 R HN 0.161 nan 8.270 nan 0.000 0.443 294 F N 3.022 122.933 119.950 -0.065 0.000 2.063 294 F HA -0.253 4.274 4.527 0.000 0.000 0.298 294 F C 2.113 177.668 175.800 -0.408 0.000 1.109 294 F CA 2.494 60.406 58.000 -0.147 0.000 1.212 294 F CB -0.385 38.613 39.000 -0.004 0.000 0.973 294 F HN 0.711 nan 8.300 nan 0.000 0.480 295 G N -0.813 107.656 108.800 -0.551 0.000 2.422 295 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 295 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 295 G C 1.483 175.818 174.900 -0.941 0.000 1.146 295 G CA 0.905 45.136 45.100 -1.449 0.000 0.769 295 G HN 0.491 nan 8.290 nan 0.000 0.547 296 E N 0.523 120.393 120.200 -0.550 0.000 2.072 296 E HA 0.038 4.388 4.350 -0.000 0.000 0.190 296 E C 2.945 179.370 176.600 -0.291 0.000 0.982 296 E CA 0.610 56.843 56.400 -0.279 0.000 0.803 296 E CB -0.161 29.454 29.700 -0.141 0.000 0.755 296 E HN 0.393 nan 8.360 nan 0.000 0.453 297 A N 1.535 124.121 122.820 -0.389 0.000 1.908 297 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 297 A C 2.188 179.368 177.584 -0.674 0.000 1.181 297 A CA 1.128 52.856 52.037 -0.515 0.000 0.627 297 A CB -0.610 17.984 19.000 -0.676 0.000 0.818 297 A HN 0.267 nan 8.150 nan 0.000 0.445 298 L N -1.266 119.517 121.223 -0.734 0.000 2.044 298 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 298 L C 2.697 179.390 176.870 -0.295 0.000 1.075 298 L CA 1.986 56.471 54.840 -0.592 0.000 0.747 298 L CB -0.206 41.460 42.059 -0.656 0.000 0.903 298 L HN 0.410 nan 8.230 nan 0.000 0.435 299 S N -1.483 114.081 115.700 -0.226 0.000 2.371 299 S HA -0.076 4.394 4.470 -0.000 0.000 0.219 299 S C 1.943 176.511 174.600 -0.053 0.000 1.040 299 S CA 1.129 59.283 58.200 -0.077 0.000 0.958 299 S CB -0.094 63.122 63.200 0.027 0.000 0.860 299 S HN 0.536 nan 8.310 nan 0.000 0.487 300 S N 0.398 116.049 115.700 -0.081 0.000 2.461 300 S HA 0.089 4.559 4.470 -0.000 0.000 0.228 300 S C 1.857 176.463 174.600 0.009 0.000 1.005 300 S CA 0.929 59.081 58.200 -0.080 0.000 0.942 300 S CB -0.071 63.073 63.200 -0.093 0.000 0.776 300 S HN 0.542 nan 8.310 nan 0.000 0.514 301 S N 1.038 116.756 115.700 0.030 0.000 2.738 301 S HA 0.366 4.836 4.470 -0.000 0.000 0.216 301 S C 2.052 176.752 174.600 0.167 0.000 0.968 301 S CA 0.522 58.806 58.200 0.140 0.000 0.879 301 S CB -0.691 62.589 63.200 0.134 0.000 0.837 301 S HN 0.387 nan 8.310 nan 0.000 0.622 302 A N 1.928 124.792 122.820 0.074 0.000 1.845 302 A HA 0.099 4.419 4.320 -0.000 0.000 0.215 302 A C 2.228 179.871 177.584 0.098 0.000 1.195 302 A CA 1.548 53.655 52.037 0.117 0.000 0.616 302 A CB -1.177 17.806 19.000 -0.030 0.000 0.832 302 A HN 0.566 nan 8.150 nan 0.000 0.443 303 L N -1.902 119.352 121.223 0.052 0.000 2.083 303 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 303 L C 2.602 179.543 176.870 0.118 0.000 1.083 303 L CA 1.520 56.402 54.840 0.070 0.000 0.752 303 L CB -0.559 41.522 42.059 0.036 0.000 0.899 303 L HN 0.609 nan 8.230 nan 0.000 0.433 304 Y N 0.967 121.259 120.300 -0.013 0.000 2.097 304 Y HA -0.320 4.230 4.550 -0.000 0.000 0.282 304 Y C 2.443 178.341 175.900 -0.004 0.000 1.152 304 Y CA 1.337 59.427 58.100 -0.017 0.000 1.136 304 Y CB -0.582 37.863 38.460 -0.025 0.000 0.975 304 Y HN 0.112 nan 8.280 nan 0.000 0.498 305 A N -0.042 122.749 122.820 -0.047 0.000 1.969 305 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 305 A C 2.376 179.918 177.584 -0.070 0.000 1.169 305 A CA 1.534 53.486 52.037 -0.142 0.000 0.635 305 A CB -1.040 17.941 19.000 -0.032 0.000 0.810 305 A HN 0.546 nan 8.150 nan 0.000 0.445 306 L N -0.483 120.740 121.223 0.000 0.000 2.093 306 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 306 L C 2.073 178.926 176.870 -0.028 0.000 1.085 306 L CA 1.669 56.507 54.840 -0.003 0.000 0.755 306 L CB -0.091 41.990 42.059 0.036 0.000 0.904 306 L HN 0.627 nan 8.230 nan 0.000 0.435 307 S N -4.448 111.244 115.700 -0.012 0.000 2.822 307 S HA 0.053 4.523 4.470 -0.000 0.000 0.251 307 S C 0.537 175.156 174.600 0.031 0.000 0.946 307 S CA 0.146 58.345 58.200 -0.002 0.000 1.377 307 S CB 0.352 63.554 63.200 0.003 0.000 1.230 307 S HN 0.115 nan 8.310 nan 0.000 0.671 308 S N 1.315 117.041 115.700 0.043 0.000 3.549 308 S HA 0.209 4.679 4.470 -0.000 0.000 0.366 308 S C 1.006 175.688 174.600 0.137 0.000 1.012 308 S CA 1.305 59.585 58.200 0.133 0.000 1.141 308 S CB -1.881 61.373 63.200 0.090 0.000 0.910 308 S HN 2.349 nan 8.310 nan 0.000 0.471 309 G N -0.596 108.257 108.800 0.090 0.000 2.566 309 G HA2 0.446 4.406 3.960 -0.000 0.000 0.599 309 G HA3 0.446 4.406 3.960 -0.000 0.000 0.599 309 G C -0.473 174.441 174.900 0.023 0.000 1.292 309 G CA -0.333 44.792 45.100 0.042 0.000 0.922 309 G HN 1.629 nan 8.290 nan 0.000 0.514 310 A N -0.747 122.071 122.820 -0.004 0.000 2.311 310 A HA 0.892 5.212 4.320 -0.000 0.000 0.334 310 A C 0.702 178.291 177.584 0.009 0.000 1.139 310 A CA 0.602 52.639 52.037 0.000 0.000 0.830 310 A CB 0.904 19.897 19.000 -0.012 0.000 1.234 310 A HN 1.844 nan 8.150 nan 0.000 0.483 311 T N 1.427 116.000 114.554 0.032 0.000 2.849 311 T HA -0.030 4.320 4.350 -0.000 0.000 0.289 311 T C 1.263 176.037 174.700 0.124 0.000 1.010 311 T CA 1.132 63.271 62.100 0.066 0.000 1.161 311 T CB -0.238 68.663 68.868 0.056 0.000 0.989 311 T HN 0.788 nan 8.240 nan 0.000 0.523 312 H N 2.575 121.682 119.070 0.063 0.000 2.321 312 H HA -0.142 4.414 4.556 -0.000 0.000 0.300 312 H C 2.432 177.879 175.328 0.199 0.000 1.087 312 H CA 1.592 57.706 56.048 0.110 0.000 1.319 312 H CB 0.241 30.076 29.762 0.122 0.000 1.379 312 H HN 0.707 nan 8.280 nan 0.000 0.501 313 S N 0.069 115.947 115.700 0.297 0.000 2.383 313 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 313 S C 2.324 177.071 174.600 0.245 0.000 1.026 313 S CA 0.694 59.037 58.200 0.239 0.000 0.981 313 S CB -0.321 62.948 63.200 0.115 0.000 0.818 313 S HN 0.497 nan 8.310 nan 0.000 0.472 314 A N 1.619 124.552 122.820 0.188 0.000 1.930 314 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 314 A C 2.360 180.026 177.584 0.136 0.000 1.175 314 A CA 1.299 53.447 52.037 0.185 0.000 0.627 314 A CB -0.720 18.355 19.000 0.126 0.000 0.815 314 A HN 0.663 nan 8.150 nan 0.000 0.443 315 Q N -1.594 118.262 119.800 0.093 0.000 2.084 315 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 315 Q C 1.949 177.902 176.000 -0.080 0.000 0.978 315 Q CA 1.649 57.429 55.803 -0.038 0.000 0.844 315 Q CB -0.250 28.433 28.738 -0.092 0.000 0.898 315 Q HN 0.893 nan 8.270 nan 0.000 0.426 316 W N 1.228 122.540 121.300 0.019 0.000 2.358 316 W HA -0.062 4.598 4.660 -0.000 0.000 0.303 316 W C 1.587 178.064 176.519 -0.072 0.000 1.208 316 W CA 0.697 58.027 57.345 -0.024 0.000 1.274 316 W CB -0.558 28.890 29.460 -0.021 0.000 1.138 316 W HN 0.120 nan 8.180 nan 0.000 0.515 323 K N 1.807 122.199 120.400 -0.012 0.000 2.063 323 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 323 K C 1.864 178.551 176.600 0.145 0.000 1.048 323 K CA 1.853 58.186 56.287 0.077 0.000 0.928 323 K CB 0.025 32.552 32.500 0.045 0.000 0.713 323 K HN 0.353 nan 8.250 nan 0.000 0.442 324 A N 0.604 123.502 122.820 0.130 0.000 1.930 324 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 324 A C 2.397 180.184 177.584 0.338 0.000 1.175 324 A CA 1.538 53.696 52.037 0.201 0.000 0.627 324 A CB -0.880 18.213 19.000 0.155 0.000 0.815 324 A HN 0.564 nan 8.150 nan 0.000 0.443 325 C N -0.165 119.386 119.300 0.418 0.000 2.436 325 C HA -0.092 4.368 4.460 -0.000 0.000 0.277 325 C C 2.652 178.027 174.990 0.641 0.000 1.241 325 C CA 1.077 60.437 59.018 0.569 0.000 1.721 325 C CB -1.452 26.629 27.740 0.569 0.000 2.043 325 C HN 0.644 nan 8.230 nan 0.000 0.472 326 N N 1.411 120.455 118.700 0.574 0.000 2.104 326 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 326 N C 0.987 176.670 175.510 0.288 0.000 1.024 326 N CA 1.496 54.834 53.050 0.480 0.000 0.853 326 N CB -0.593 38.102 38.487 0.345 0.000 1.008 326 N HN 0.540 nan 8.380 nan 0.000 0.424 327 D N -0.646 119.901 120.400 0.245 0.000 2.349 327 D HA 0.126 4.766 4.640 -0.000 0.000 0.224 327 D C 1.081 177.485 176.300 0.173 0.000 1.029 327 D CA 0.516 54.620 54.000 0.173 0.000 0.879 327 D CB -0.195 40.691 40.800 0.143 0.000 0.906 327 D HN 0.355 nan 8.370 nan 0.000 0.528 328 G N 1.098 110.034 108.800 0.228 0.000 2.143 328 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.248 328 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.248 328 G C 0.944 175.955 174.900 0.186 0.000 0.991 328 G CA 0.171 45.395 45.100 0.206 0.000 0.689 328 G HN 0.259 nan 8.290 nan 0.000 0.522 329 E N -1.640 118.686 120.200 0.210 0.000 2.340 329 E HA 0.163 4.513 4.350 -0.000 0.000 0.194 329 E C 0.368 177.128 176.600 0.266 0.000 0.996 329 E CA 0.347 56.865 56.400 0.196 0.000 0.869 329 E CB 0.389 30.190 29.700 0.168 0.000 0.835 329 E HN 0.666 nan 8.360 nan 0.000 0.493 330 Y N 0.653 121.046 120.300 0.155 0.000 2.477 330 Y HA 0.387 4.937 4.550 0.000 0.000 0.347 330 Y C -1.034 174.974 175.900 0.181 0.000 0.981 330 Y CA -1.358 56.837 58.100 0.157 0.000 1.033 330 Y CB 1.358 39.930 38.460 0.186 0.000 1.245 330 Y HN -0.286 nan 8.280 nan 0.000 0.455 331 N N 6.051 124.472 118.700 -0.465 0.000 2.518 331 N HA 0.095 4.835 4.740 -0.000 0.000 0.254 331 N C 0.304 175.365 175.510 -0.749 0.000 0.979 331 N CA -0.372 52.419 53.050 -0.433 0.000 0.930 331 N CB 0.521 38.813 38.487 -0.324 0.000 1.152 331 N HN 0.755 nan 8.380 nan 0.000 0.505 332 F N 3.596 123.304 119.950 -0.403 0.000 2.234 332 F HA 0.111 4.638 4.527 0.000 0.000 0.299 332 F C 2.166 177.851 175.800 -0.192 0.000 1.087 332 F CA 0.604 58.409 58.000 -0.324 0.000 1.340 332 F CB -0.150 38.684 39.000 -0.277 0.000 1.031 332 F HN 0.381 nan 8.300 nan 0.000 0.500 333 R N 0.711 120.707 120.500 -0.840 0.000 2.115 333 R HA -0.128 4.212 4.340 -0.000 0.000 0.226 333 R C 1.537 177.655 176.300 -0.303 0.000 1.100 333 R CA 1.635 57.479 56.100 -0.426 0.000 0.980 333 R CB -0.524 29.467 30.300 -0.515 0.000 0.875 333 R HN 0.229 nan 8.270 nan 0.000 0.445 334 D N -0.258 119.937 120.400 -0.343 0.000 2.218 334 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 334 D C 1.700 177.872 176.300 -0.212 0.000 0.976 334 D CA 1.250 55.094 54.000 -0.261 0.000 0.853 334 D CB -0.016 40.644 40.800 -0.233 0.000 0.939 334 D HN 0.197 nan 8.370 nan 0.000 0.481 335 S N 0.078 115.672 115.700 -0.177 0.000 2.341 335 S HA -0.094 4.376 4.470 -0.000 0.000 0.216 335 S C 2.085 176.596 174.600 -0.149 0.000 1.034 335 S CA 1.249 59.387 58.200 -0.104 0.000 0.964 335 S CB -0.229 62.981 63.200 0.016 0.000 0.882 335 S HN 0.122 nan 8.310 nan 0.000 0.469 336 V N 0.382 120.260 119.914 -0.060 0.000 3.141 336 V HA 0.211 4.331 4.120 -0.000 0.000 0.265 336 V C 2.052 178.079 176.094 -0.111 0.000 1.126 336 V CA 1.291 63.596 62.300 0.008 0.000 1.141 336 V CB -1.046 31.032 31.823 0.424 0.000 0.743 336 V HN 0.592 nan 8.190 nan 0.000 0.492 337 I N 0.976 121.270 120.570 -0.460 0.000 2.700 337 I HA -0.180 3.990 4.170 -0.000 0.000 0.261 337 I C 2.426 178.252 176.117 -0.484 0.000 1.219 337 I CA 1.664 62.371 61.300 -0.988 0.000 1.463 337 I CB 0.015 37.496 38.000 -0.866 0.000 1.092 337 I HN 0.507 nan 8.210 nan 0.000 0.452 338 E N 0.613 120.610 120.200 -0.339 0.000 2.130 338 E HA -0.290 4.060 4.350 -0.000 0.000 0.196 338 E C 1.772 178.300 176.600 -0.121 0.000 0.998 338 E CA 1.961 58.215 56.400 -0.243 0.000 0.806 338 E CB -0.425 29.100 29.700 -0.291 0.000 0.738 338 E HN 0.597 nan 8.360 nan 0.000 0.459 339 Y N -0.203 120.134 120.300 0.063 0.000 2.207 339 Y HA -0.009 4.541 4.550 -0.000 0.000 0.287 339 Y C 2.442 178.409 175.900 0.113 0.000 1.156 339 Y CA 1.300 59.465 58.100 0.109 0.000 1.182 339 Y CB -1.102 37.489 38.460 0.218 0.000 0.979 339 Y HN 0.216 nan 8.280 nan 0.000 0.521 340 G N -0.513 108.474 108.800 0.312 0.000 2.402 340 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 340 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 340 G C 1.829 176.799 174.900 0.117 0.000 1.162 340 G CA 0.730 45.995 45.100 0.274 0.000 0.777 340 G HN 0.299 nan 8.290 nan 0.000 0.539 341 R N 0.611 121.134 120.500 0.038 0.000 2.083 341 R HA -0.080 4.260 4.340 -0.000 0.000 0.237 341 R C 2.477 178.839 176.300 0.102 0.000 1.137 341 R CA 1.722 57.845 56.100 0.037 0.000 0.951 341 R CB -0.231 30.064 30.300 -0.008 0.000 0.851 341 R HN 0.285 nan 8.270 nan 0.000 0.434 342 K N -0.212 120.280 120.400 0.153 0.000 2.057 342 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 342 K C 2.142 178.836 176.600 0.156 0.000 1.050 342 K CA 1.260 57.700 56.287 0.255 0.000 0.935 342 K CB -0.158 32.534 32.500 0.320 0.000 0.715 342 K HN 0.220 nan 8.250 nan 0.000 0.439 343 A N 1.965 124.862 122.820 0.128 0.000 1.883 343 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 343 A C 2.147 179.687 177.584 -0.073 0.000 1.186 343 A CA 1.752 53.829 52.037 0.066 0.000 0.624 343 A CB -0.590 18.437 19.000 0.045 0.000 0.822 343 A HN 0.278 nan 8.150 nan 0.000 0.444 344 R N -0.258 120.229 120.500 -0.021 0.000 2.083 344 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 344 R C 0.746 177.013 176.300 -0.055 0.000 1.137 344 R CA 1.221 57.294 56.100 -0.045 0.000 0.951 344 R CB -0.487 29.815 30.300 0.003 0.000 0.851 344 R HN 0.521 nan 8.270 nan 0.000 0.434 351 L N 1.023 122.407 121.223 0.268 0.000 2.201 351 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 351 L C 1.475 178.436 176.870 0.151 0.000 1.105 351 L CA 1.721 56.691 54.840 0.217 0.000 0.775 351 L CB -0.758 41.379 42.059 0.130 0.000 0.913 351 L HN 0.080 nan 8.230 nan 0.000 0.440 352 D N -0.549 119.907 120.400 0.094 0.000 2.348 352 D HA -0.055 4.585 4.640 -0.000 0.000 0.216 352 D C 0.754 177.099 176.300 0.076 0.000 0.970 352 D CA 0.676 54.709 54.000 0.056 0.000 0.889 352 D CB -0.013 40.793 40.800 0.009 0.000 0.912 352 D HN 0.320 nan 8.370 nan 0.000 0.524 353 N N -0.557 118.231 118.700 0.147 0.000 2.480 353 N HA 0.226 4.966 4.740 -0.000 0.000 0.281 353 N C 0.811 176.545 175.510 0.372 0.000 1.381 353 N CA 0.199 53.363 53.050 0.190 0.000 0.903 353 N CB 1.544 40.086 38.487 0.092 0.000 1.274 353 N HN 0.094 nan 8.380 nan 0.000 0.505 354 G N 0.289 109.256 108.800 0.280 0.000 2.176 354 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 354 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 354 G C -0.015 174.952 174.900 0.111 0.000 0.979 354 G CA -0.175 45.021 45.100 0.161 0.000 0.641 354 G HN 0.268 nan 8.290 nan 0.000 0.530 355 F N 2.076 122.189 119.950 0.271 0.000 2.378 355 F HA 0.569 5.096 4.527 -0.000 0.000 0.319 355 F C 0.898 176.802 175.800 0.174 0.000 1.155 355 F CA -0.489 57.691 58.000 0.300 0.000 1.157 355 F CB 0.736 40.002 39.000 0.443 0.000 1.252 355 F HN 0.301 nan 8.300 nan 0.000 0.550 356 N N 0.910 119.813 118.700 0.339 0.000 2.265 356 N HA 0.362 5.102 4.740 -0.000 0.000 0.300 356 N C -1.491 174.165 175.510 0.242 0.000 1.148 356 N CA -0.595 52.588 53.050 0.221 0.000 0.772 356 N CB 1.870 40.430 38.487 0.122 0.000 1.434 356 N HN 0.229 nan 8.380 nan 0.000 0.481 357 I N 2.141 122.826 120.570 0.191 0.000 2.471 357 I HA 0.033 4.202 4.170 -0.000 0.000 0.286 357 I C 1.643 177.881 176.117 0.201 0.000 1.079 357 I CA -0.323 61.099 61.300 0.203 0.000 1.398 357 I CB 0.953 39.047 38.000 0.157 0.000 1.403 357 I HN 0.409 nan 8.210 nan 0.000 0.530 358 V N 7.063 127.122 119.914 0.240 0.000 2.256 358 V HA -0.166 3.954 4.120 -0.000 0.000 0.240 358 V C 0.338 176.587 176.094 0.258 0.000 1.036 358 V CA 1.177 63.608 62.300 0.218 0.000 1.008 358 V CB -0.525 31.413 31.823 0.192 0.000 0.648 358 V HN 0.548 nan 8.190 nan 0.000 0.453 359 Y N 2.223 122.686 120.300 0.271 0.000 2.650 359 Y HA 0.215 4.765 4.550 -0.000 0.000 0.343 359 Y C 0.993 176.980 175.900 0.145 0.000 1.078 359 Y CA -0.862 57.372 58.100 0.223 0.000 1.356 359 Y CB -0.048 38.540 38.460 0.213 0.000 1.204 359 Y HN 0.404 nan 8.280 nan 0.000 0.508 360 D N 0.102 120.604 120.400 0.170 0.000 2.379 360 D HA 0.084 4.724 4.640 -0.000 0.000 0.208 360 D C -0.064 176.283 176.300 0.079 0.000 1.065 360 D CA 0.184 54.259 54.000 0.125 0.000 0.848 360 D CB 0.518 41.374 40.800 0.092 0.000 0.949 360 D HN 0.323 nan 8.370 nan 0.000 0.509 361 K N -0.175 120.252 120.400 0.045 0.000 2.551 361 K HA 0.318 4.638 4.320 -0.000 0.000 0.269 361 K C -1.738 174.866 176.600 0.006 0.000 0.949 361 K CA -0.752 55.545 56.287 0.017 0.000 0.849 361 K CB 2.198 34.686 32.500 -0.020 0.000 1.411 361 K HN -0.176 nan 8.250 nan 0.000 0.432 362 D N 1.681 122.085 120.400 0.007 0.000 2.441 362 D HA 0.309 4.949 4.640 -0.000 0.000 0.231 362 D C 0.744 177.036 176.300 -0.014 0.000 1.073 362 D CA 0.411 54.407 54.000 -0.006 0.000 0.850 362 D CB 1.536 42.334 40.800 -0.004 0.000 1.062 362 D HN 0.767 nan 8.370 nan 0.000 0.524 363 G N 4.149 112.933 108.800 -0.027 0.000 2.591 363 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.298 363 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.298 363 G C 0.763 175.648 174.900 -0.025 0.000 1.195 363 G CA -0.121 44.964 45.100 -0.026 0.000 0.989 363 G HN 0.506 nan 8.290 nan 0.000 0.551 364 N N 2.191 120.883 118.700 -0.014 0.000 2.280 364 N HA 0.157 4.897 4.740 -0.000 0.000 0.192 364 N C -0.055 175.454 175.510 -0.002 0.000 1.109 364 N CA 0.459 53.503 53.050 -0.011 0.000 0.855 364 N CB 0.464 38.946 38.487 -0.008 0.000 0.974 364 N HN 0.523 nan 8.380 nan 0.000 0.482 365 E N 1.409 121.611 120.200 0.003 0.000 2.197 365 E HA 0.339 4.689 4.350 -0.000 0.000 0.281 365 E C -2.316 174.298 176.600 0.022 0.000 0.995 365 E CA -2.170 54.238 56.400 0.013 0.000 0.808 365 E CB 1.179 30.889 29.700 0.017 0.000 1.093 365 E HN 0.007 nan 8.360 nan 0.000 0.394 366 P HA -0.051 nan 4.420 nan 0.000 0.267 366 P C 0.036 177.373 177.300 0.063 0.000 1.200 366 P CA -0.354 62.770 63.100 0.040 0.000 0.772 366 P CB 0.414 32.135 31.700 0.034 0.000 0.855 367 L N 2.644 123.919 121.223 0.087 0.000 2.593 367 L HA 0.101 4.441 4.340 -0.000 0.000 0.287 367 L C 0.504 177.476 176.870 0.170 0.000 1.243 367 L CA 0.416 55.341 54.840 0.141 0.000 0.890 367 L CB -0.398 41.773 42.059 0.185 0.000 1.134 367 L HN 0.458 nan 8.230 nan 0.000 0.502 368 A N 3.956 126.916 122.820 0.233 0.000 2.492 368 A HA 0.128 4.448 4.320 -0.000 0.000 0.236 368 A C -0.217 177.564 177.584 0.329 0.000 1.078 368 A CA -0.305 51.904 52.037 0.287 0.000 0.773 368 A CB -0.091 19.103 19.000 0.324 0.000 1.023 368 A HN 0.756 nan 8.150 nan 0.000 0.504 369 D N 0.659 121.212 120.400 0.256 0.000 2.316 369 D HA 0.520 5.160 4.640 -0.000 0.000 0.245 369 D C 0.599 177.050 176.300 0.252 0.000 1.171 369 D CA 1.036 55.138 54.000 0.171 0.000 0.856 369 D CB 1.264 42.146 40.800 0.137 0.000 1.090 369 D HN 0.753 nan 8.370 nan 0.000 0.476 370 G N 0.402 109.137 108.800 -0.109 0.000 2.827 370 G HA2 0.040 4.000 3.960 -0.000 0.000 0.202 370 G HA3 0.040 4.000 3.960 -0.000 0.000 0.202 370 G C 0.002 174.469 174.900 -0.722 0.000 1.185 370 G CA -0.532 44.331 45.100 -0.395 0.000 0.920 370 G HN 0.341 nan 8.290 nan 0.000 0.550 371 F N -0.092 118.830 119.950 -1.714 0.000 2.259 371 F HA 0.368 4.895 4.527 -0.000 0.000 0.298 371 F C 0.265 175.330 175.800 -1.224 0.000 1.088 371 F CA 0.832 58.005 58.000 -1.379 0.000 1.358 371 F CB 0.176 38.279 39.000 -1.495 0.000 1.040 371 F HN 0.184 nan 8.300 nan 0.000 0.505 372 Y N -1.207 118.660 120.300 -0.723 0.000 2.605 372 Y HA 0.493 5.043 4.550 -0.000 0.000 0.343 372 Y C -0.651 175.199 175.900 -0.084 0.000 1.036 372 Y CA -2.008 55.897 58.100 -0.324 0.000 1.065 372 Y CB 1.327 39.736 38.460 -0.083 0.000 1.288 372 Y HN -0.107 nan 8.280 nan 0.000 0.481 373 F N -2.060 117.921 119.950 0.051 0.000 2.713 373 F HA 0.758 5.285 4.527 -0.000 0.000 0.311 373 F C -0.998 174.814 175.800 0.020 0.000 1.141 373 F CA -1.282 56.751 58.000 0.056 0.000 0.939 373 F CB 1.180 40.180 39.000 0.001 0.000 1.325 373 F HN 0.410 nan 8.300 nan 0.000 0.453 374 T N 0.471 115.177 114.554 0.253 0.000 2.859 374 T HA 0.782 5.132 4.350 -0.000 0.000 0.281 374 T C -0.646 174.178 174.700 0.207 0.000 1.005 374 T CA -0.379 61.808 62.100 0.146 0.000 1.025 374 T CB 1.398 70.416 68.868 0.251 0.000 0.977 374 T HN 1.633 nan 8.240 nan 0.000 0.458 375 V N -0.665 119.312 119.914 0.106 0.000 3.040 375 V HA 1.051 5.171 4.120 -0.000 0.000 0.312 375 V C -0.003 176.262 176.094 0.283 0.000 1.115 375 V CA -0.714 61.712 62.300 0.208 0.000 0.998 375 V CB 1.581 33.461 31.823 0.096 0.000 1.042 375 V HN 1.358 nan 8.190 nan 0.000 0.433 376 G N 0.612 109.633 108.800 0.368 0.000 2.642 376 G HA2 0.642 4.601 3.960 -0.000 0.000 0.293 376 G HA3 0.642 4.601 3.960 -0.000 0.000 0.293 376 G C -2.335 172.739 174.900 0.290 0.000 1.341 376 G CA -0.753 44.515 45.100 0.280 0.000 0.916 376 G HN 1.227 nan 8.290 nan 0.000 0.474 377 Y N 0.887 121.167 120.300 -0.034 0.000 2.373 377 Y HA 0.365 4.915 4.550 -0.000 0.000 0.327 377 Y C 0.762 176.565 175.900 -0.162 0.000 1.036 377 Y CA -0.856 57.062 58.100 -0.303 0.000 1.265 377 Y CB 0.784 38.915 38.460 -0.549 0.000 1.108 377 Y HN 0.757 nan 8.280 nan 0.000 0.471 378 K N 3.645 123.749 120.400 -0.493 0.000 3.088 378 K HA -0.227 4.093 4.320 -0.000 0.000 0.273 378 K C 0.714 177.226 176.600 -0.147 0.000 1.111 378 K CA 0.874 56.952 56.287 -0.350 0.000 0.803 378 K CB -1.599 30.631 32.500 -0.451 0.000 1.226 378 K HN 1.256 nan 8.250 nan 0.000 0.485 382 S N 0.956 116.657 115.700 0.002 0.000 2.442 382 S HA -0.134 4.336 4.470 -0.000 0.000 0.236 382 S C 1.650 176.231 174.600 -0.032 0.000 1.007 382 S CA 1.359 59.545 58.200 -0.024 0.000 0.965 382 S CB -0.120 63.057 63.200 -0.039 0.000 0.773 382 S HN 0.303 nan 8.310 nan 0.000 0.504 383 S N 1.272 116.965 115.700 -0.010 0.000 2.402 383 S HA -0.038 4.432 4.470 -0.000 0.000 0.229 383 S C 2.086 176.695 174.600 0.014 0.000 1.021 383 S CA 1.068 59.267 58.200 -0.002 0.000 0.974 383 S CB -0.196 63.007 63.200 0.005 0.000 0.800 383 S HN 0.666 nan 8.310 nan 0.000 0.484 384 K N 0.978 121.394 120.400 0.026 0.000 2.116 384 K HA 0.185 4.505 4.320 -0.000 0.000 0.203 384 K C 1.986 178.627 176.600 0.069 0.000 1.052 384 K CA 0.533 56.850 56.287 0.050 0.000 0.952 384 K CB -0.872 31.662 32.500 0.056 0.000 0.729 384 K HN 0.328 nan 8.250 nan 0.000 0.446 385 L N 0.846 122.100 121.223 0.052 0.000 2.093 385 L HA 0.161 4.501 4.340 -0.000 0.000 0.208 385 L C 2.027 178.902 176.870 0.009 0.000 1.085 385 L CA 1.389 56.272 54.840 0.072 0.000 0.755 385 L CB -0.446 41.647 42.059 0.055 0.000 0.904 385 L HN 0.245 nan 8.230 nan 0.000 0.435 386 I N -0.732 119.780 120.570 -0.096 0.000 2.286 386 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 386 I C 2.223 178.393 176.117 0.089 0.000 1.115 386 I CA 1.377 62.612 61.300 -0.108 0.000 1.392 386 I CB 0.010 37.950 38.000 -0.101 0.000 1.065 386 I HN 0.415 nan 8.210 nan 0.000 0.418 387 E N 0.369 120.624 120.200 0.093 0.000 2.077 387 E HA -0.288 4.062 4.350 -0.000 0.000 0.193 387 E C 2.125 178.830 176.600 0.176 0.000 0.989 387 E CA 1.116 57.589 56.400 0.121 0.000 0.800 387 E CB -0.083 29.668 29.700 0.086 0.000 0.746 387 E HN 0.416 nan 8.360 nan 0.000 0.452 388 K N 0.140 120.669 120.400 0.216 0.000 2.057 388 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 388 K C 1.913 178.758 176.600 0.408 0.000 1.049 388 K CA 1.021 57.483 56.287 0.291 0.000 0.931 388 K CB -0.071 32.578 32.500 0.248 0.000 0.714 388 K HN -0.014 nan 8.250 nan 0.000 0.440 389 F N 0.823 120.852 119.950 0.131 0.000 2.069 389 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 389 F C 2.309 178.154 175.800 0.075 0.000 1.113 389 F CA 0.983 59.049 58.000 0.110 0.000 1.214 389 F CB -0.948 38.120 39.000 0.113 0.000 0.978 389 F HN -0.184 nan 8.300 nan 0.000 0.474 390 V N 0.052 120.173 119.914 0.345 0.000 2.332 390 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 390 V C 2.400 178.598 176.094 0.174 0.000 1.055 390 V CA 1.889 64.392 62.300 0.340 0.000 1.038 390 V CB -0.622 31.400 31.823 0.332 0.000 0.651 390 V HN 0.263 nan 8.190 nan 0.000 0.450 391 R N -1.260 119.292 120.500 0.087 0.000 2.152 391 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 391 R C 1.405 177.506 176.300 -0.331 0.000 1.117 391 R CA 1.378 57.419 56.100 -0.099 0.000 0.981 391 R CB -0.195 30.002 30.300 -0.171 0.000 0.870 391 R HN 0.535 nan 8.270 nan 0.000 0.451 392 Y N 0.187 120.413 120.300 -0.123 0.000 2.683 392 Y HA 0.269 4.819 4.550 -0.000 0.000 0.297 392 Y C 1.120 176.455 175.900 -0.941 0.000 1.147 392 Y CA 0.123 57.978 58.100 -0.408 0.000 1.274 392 Y CB 0.360 38.620 38.460 -0.333 0.000 1.143 392 Y HN 0.188 nan 8.280 nan 0.000 0.527 396 A N 4.456 127.412 122.820 0.226 0.000 2.581 396 A HA 0.906 5.226 4.320 -0.000 0.000 0.290 396 A C -1.053 176.519 177.584 -0.020 0.000 1.119 396 A CA -0.242 51.851 52.037 0.093 0.000 0.670 396 A CB 0.882 19.958 19.000 0.127 0.000 1.280 396 A HN 1.912 nan 8.150 nan 0.000 0.425 397 I N -1.092 119.444 120.570 -0.057 0.000 2.707 397 I HA 0.795 4.965 4.170 -0.000 0.000 0.309 397 I C 0.530 176.578 176.117 -0.115 0.000 1.001 397 I CA -0.309 60.947 61.300 -0.074 0.000 1.129 397 I CB 1.899 39.868 38.000 -0.052 0.000 1.308 397 I HN 0.795 nan 8.210 nan 0.000 0.466 398 T N 1.534 116.029 114.554 -0.098 0.000 2.770 398 T HA 0.391 4.741 4.350 -0.000 0.000 0.281 398 T C 0.649 175.309 174.700 -0.066 0.000 0.981 398 T CA -0.684 61.362 62.100 -0.089 0.000 0.955 398 T CB 1.078 69.905 68.868 -0.067 0.000 1.060 398 T HN 0.654 nan 8.240 nan 0.000 0.531 399 L N 0.241 121.440 121.223 -0.041 0.000 2.667 399 L HA 0.232 4.572 4.340 -0.000 0.000 0.232 399 L C 2.319 179.177 176.870 -0.020 0.000 1.138 399 L CA -0.037 54.786 54.840 -0.030 0.000 0.921 399 L CB -0.276 41.791 42.059 0.012 0.000 1.180 399 L HN 0.760 nan 8.230 nan 0.000 0.487 400 K N 0.366 120.753 120.400 -0.022 0.000 2.281 400 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 400 K C 1.583 178.170 176.600 -0.022 0.000 1.046 400 K CA 1.741 58.019 56.287 -0.015 0.000 0.938 400 K CB -0.065 32.426 32.500 -0.015 0.000 0.737 400 K HN 0.351 nan 8.250 nan 0.000 0.458 401 T N -2.459 112.071 114.554 -0.040 0.000 3.176 401 T HA 0.049 4.399 4.350 -0.000 0.000 0.263 401 T C 1.212 175.866 174.700 -0.077 0.000 1.021 401 T CA 0.127 62.194 62.100 -0.055 0.000 0.905 401 T CB 0.258 69.087 68.868 -0.064 0.000 1.057 401 T HN 0.124 nan 8.240 nan 0.000 0.558 402 T N -2.954 111.563 114.554 -0.061 0.000 3.069 402 T HA 0.496 4.846 4.350 -0.000 0.000 0.252 402 T C 1.921 176.586 174.700 -0.057 0.000 1.053 402 T CA 0.521 62.580 62.100 -0.068 0.000 0.964 402 T CB -0.166 68.666 68.868 -0.060 0.000 1.005 402 T HN 0.869 nan 8.240 nan 0.000 0.532 403 G N 1.065 109.845 108.800 -0.034 0.000 2.175 403 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 403 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 403 G C 0.227 175.160 174.900 0.054 0.000 0.982 403 G CA 0.199 45.297 45.100 -0.003 0.000 0.641 403 G HN 0.910 nan 8.290 nan 0.000 0.527 404 S N 0.183 115.919 115.700 0.060 0.000 2.564 404 S HA 0.517 4.987 4.470 -0.000 0.000 0.278 404 S C 1.257 175.918 174.600 0.101 0.000 1.333 404 S CA 0.131 58.409 58.200 0.130 0.000 1.048 404 S CB 0.687 63.977 63.200 0.150 0.000 0.900 404 S HN 0.206 nan 8.310 nan 0.000 0.505 405 K N 2.981 123.446 120.400 0.109 0.000 2.372 405 K HA 0.179 4.499 4.320 -0.000 0.000 0.200 405 K C -0.165 176.421 176.600 -0.023 0.000 1.022 405 K CA -0.032 56.284 56.287 0.048 0.000 1.125 405 K CB 0.202 32.741 32.500 0.064 0.000 0.855 405 K HN 0.421 nan 8.250 nan 0.000 0.524 406 R N 1.997 122.485 120.500 -0.021 0.000 2.891 406 R HA 0.136 4.476 4.340 -0.000 0.000 0.248 406 R C 0.332 176.616 176.300 -0.028 0.000 1.439 406 R CA -0.119 55.915 56.100 -0.110 0.000 1.288 406 R CB -0.462 29.742 30.300 -0.159 0.000 1.212 406 R HN 0.032 nan 8.270 nan 0.000 0.605 407 N N 1.722 120.399 118.700 -0.038 0.000 2.550 407 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 407 N C 1.299 176.802 175.510 -0.010 0.000 1.110 407 N CA 0.548 53.589 53.050 -0.015 0.000 0.912 407 N CB 0.361 38.840 38.487 -0.015 0.000 0.968 407 N HN 0.550 nan 8.380 nan 0.000 0.448 408 E N -0.022 120.169 120.200 -0.015 0.000 2.442 408 E HA 0.080 4.430 4.350 -0.000 0.000 0.195 408 E C 0.551 177.173 176.600 0.037 0.000 1.030 408 E CA -0.054 56.352 56.400 0.009 0.000 0.869 408 E CB 0.123 29.823 29.700 -0.001 0.000 0.857 408 E HN 0.078 nan 8.360 nan 0.000 0.505 412 I N 3.855 124.173 120.570 -0.420 0.000 2.354 412 I HA 0.334 4.504 4.170 -0.000 0.000 0.292 412 I C 0.439 176.317 176.117 -0.397 0.000 0.989 412 I CA -0.896 60.083 61.300 -0.536 0.000 1.188 412 I CB 1.124 38.388 38.000 -1.226 0.000 1.342 412 I HN 0.597 nan 8.210 nan 0.000 0.457 413 C N 5.521 124.705 119.300 -0.193 0.000 2.376 413 C HA 0.557 5.017 4.460 -0.000 0.000 0.335 413 C C 1.575 176.378 174.990 -0.312 0.000 1.229 413 C CA -0.143 58.736 59.018 -0.232 0.000 1.867 413 C CB 0.781 28.456 27.740 -0.107 0.000 2.319 413 C HN 0.968 nan 8.230 nan 0.000 0.515 414 T N 0.757 115.041 114.554 -0.450 0.000 3.105 414 T HA 0.062 4.412 4.350 -0.000 0.000 0.253 414 T C 1.406 176.005 174.700 -0.168 0.000 1.047 414 T CA 0.847 62.828 62.100 -0.199 0.000 0.944 414 T CB 0.100 68.923 68.868 -0.075 0.000 1.016 414 T HN 0.640 nan 8.240 nan 0.000 0.544 415 S N 1.199 116.620 115.700 -0.465 0.000 2.329 415 S HA 0.161 4.631 4.470 -0.000 0.000 0.215 415 S C 1.758 176.386 174.600 0.047 0.000 1.031 415 S CA 0.564 58.609 58.200 -0.257 0.000 0.985 415 S CB -0.424 62.413 63.200 -0.606 0.000 0.917 415 S HN 0.551 nan 8.310 nan 0.000 0.441 416 L N 1.114 122.341 121.223 0.007 0.000 2.270 416 L HA 0.243 4.583 4.340 -0.000 0.000 0.210 416 L C 0.646 177.569 176.870 0.089 0.000 1.104 416 L CA -0.155 54.727 54.840 0.071 0.000 0.804 416 L CB -0.342 41.758 42.059 0.067 0.000 0.937 416 L HN 0.313 nan 8.230 nan 0.000 0.450 417 L N 3.011 124.298 121.223 0.107 0.000 2.615 417 L HA 0.128 4.468 4.340 -0.000 0.000 0.271 417 L C -2.158 174.814 176.870 0.169 0.000 1.183 417 L CA -1.220 53.716 54.840 0.160 0.000 0.933 417 L CB -0.136 42.050 42.059 0.212 0.000 1.199 417 L HN -0.195 nan 8.230 nan 0.000 0.487 418 P HA 0.059 nan 4.420 nan 0.000 0.275 418 P C 0.169 177.365 177.300 -0.172 0.000 1.228 418 P CA -0.223 62.864 63.100 -0.022 0.000 0.786 418 P CB 0.650 32.344 31.700 -0.010 0.000 0.927 419 E N 1.687 121.606 120.200 -0.467 0.000 2.204 419 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 419 E C 1.510 177.821 176.600 -0.481 0.000 0.990 419 E CA 1.536 57.323 56.400 -1.021 0.000 0.821 419 E CB -0.129 29.083 29.700 -0.814 0.000 0.750 419 E HN 0.490 nan 8.360 nan 0.000 0.477 420 S N -0.162 115.411 115.700 -0.212 0.000 2.442 420 S HA -0.180 4.289 4.470 -0.000 0.000 0.236 420 S C 1.718 176.315 174.600 -0.006 0.000 1.007 420 S CA 0.936 59.085 58.200 -0.085 0.000 0.965 420 S CB -0.088 63.084 63.200 -0.048 0.000 0.773 420 S HN 0.335 nan 8.310 nan 0.000 0.504 421 Q N -0.832 118.994 119.800 0.042 0.000 2.392 421 Q HA 0.211 4.551 4.340 -0.000 0.000 0.203 421 Q C 0.909 177.047 176.000 0.230 0.000 0.917 421 Q CA -0.074 55.800 55.803 0.120 0.000 0.939 421 Q CB -0.096 28.714 28.738 0.120 0.000 1.063 421 Q HN 0.503 nan 8.270 nan 0.000 0.516 422 F N 1.315 121.249 119.950 -0.027 0.000 2.120 422 F HA -0.147 4.380 4.527 -0.000 0.000 0.300 422 F C -0.564 175.197 175.800 -0.064 0.000 1.095 422 F CA 0.696 58.670 58.000 -0.043 0.000 1.249 422 F CB -1.899 37.084 39.000 -0.028 0.000 0.995 422 F HN 0.144 nan 8.300 nan 0.000 0.480 423 P HA -0.097 nan 4.420 nan 0.000 0.218 423 P C 1.271 178.568 177.300 -0.005 0.000 1.149 423 P CA 1.492 64.619 63.100 0.044 0.000 0.817 423 P CB -0.006 31.717 31.700 0.039 0.000 0.785 424 D N -0.591 119.811 120.400 0.004 0.000 2.097 424 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 424 D C 1.926 178.149 176.300 -0.129 0.000 0.984 424 D CA 0.928 54.904 54.000 -0.039 0.000 0.826 424 D CB -0.735 40.060 40.800 -0.010 0.000 0.973 424 D HN 0.054 nan 8.370 nan 0.000 0.460 425 L N 1.540 122.683 121.223 -0.133 0.000 2.012 425 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 425 L C 2.158 178.835 176.870 -0.321 0.000 1.073 425 L CA 1.870 56.552 54.840 -0.262 0.000 0.748 425 L CB -0.577 41.320 42.059 -0.271 0.000 0.891 425 L HN -0.025 nan 8.230 nan 0.000 0.431 426 E N -0.586 119.475 120.200 -0.233 0.000 2.051 426 E HA -0.263 4.087 4.350 -0.000 0.000 0.192 426 E C 2.172 178.658 176.600 -0.189 0.000 0.991 426 E CA 1.430 57.698 56.400 -0.219 0.000 0.799 426 E CB -0.054 29.565 29.700 -0.136 0.000 0.748 426 E HN 0.523 nan 8.360 nan 0.000 0.449 427 K N 0.037 120.352 120.400 -0.142 0.000 2.063 427 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 427 K C 2.344 178.844 176.600 -0.166 0.000 1.048 427 K CA 1.551 57.771 56.287 -0.112 0.000 0.928 427 K CB -0.102 32.363 32.500 -0.059 0.000 0.713 427 K HN 0.062 nan 8.250 nan 0.000 0.442 428 R N 0.634 120.987 120.500 -0.245 0.000 2.092 428 R HA -0.033 4.307 4.340 -0.000 0.000 0.231 428 R C 2.344 178.411 176.300 -0.388 0.000 1.119 428 R CA 0.955 56.858 56.100 -0.329 0.000 0.970 428 R CB -0.281 29.744 30.300 -0.460 0.000 0.864 428 R HN 0.132 nan 8.270 nan 0.000 0.440 429 L N 0.756 121.740 121.223 -0.398 0.000 2.093 429 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 429 L C 1.294 178.014 176.870 -0.249 0.000 1.085 429 L CA 1.027 55.640 54.840 -0.379 0.000 0.755 429 L CB -0.339 41.431 42.059 -0.483 0.000 0.904 429 L HN 0.257 nan 8.230 nan 0.000 0.435 433 N N 1.208 119.743 118.700 -0.274 0.000 2.188 433 N HA -0.050 4.690 4.740 -0.000 0.000 0.184 433 N C 1.599 177.099 175.510 -0.017 0.000 1.018 433 N CA 1.935 54.960 53.050 -0.042 0.000 0.858 433 N CB 0.035 38.559 38.487 0.061 0.000 0.989 433 N HN 0.561 nan 8.380 nan 0.000 0.426 434 A N 0.463 123.236 122.820 -0.077 0.000 1.933 434 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 434 A C 2.134 179.709 177.584 -0.015 0.000 1.175 434 A CA 1.708 53.724 52.037 -0.036 0.000 0.628 434 A CB -0.734 18.241 19.000 -0.042 0.000 0.814 434 A HN 0.588 nan 8.150 nan 0.000 0.444 435 E N -0.778 119.394 120.200 -0.045 0.000 2.047 435 E HA 0.202 4.552 4.350 -0.000 0.000 0.191 435 E C 1.125 177.753 176.600 0.047 0.000 0.987 435 E CA 0.773 57.186 56.400 0.022 0.000 0.799 435 E CB -0.314 29.420 29.700 0.058 0.000 0.752 435 E HN 0.852 nan 8.360 nan 0.000 0.449 436 G N 0.000 108.834 108.800 0.056 0.000 5.446 436 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 436 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 436 G CA 0.000 45.201 45.100 0.168 0.000 0.502 436 G HN 0.000 nan 8.290 nan 0.000 0.925