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 2wb1_1_C DATA FIRST_RESID 11 DATA SEQUENCE SYLEEKVKQA SNILPQKIVE DLKNLISNKE VLVTRDEIDK IFDLAIKEYS DATA SEQUENCE EGLIAPGEAI GIVAAQSVGE PGTQXXXXXX XXXXXXXXXX XLGLPRLIEI DATA SEQUENCE VDAKKVPSTP MMTIYLTDEY KHDKEKALEV ARKLEYTKIE NVVSSTSIDI DATA SEQUENCE ASMSIILQLD NEMLKDKGVT VDDVKKAINR LKLGEFVIDE SEGTTLNISF DATA SEQUENCE ANIDSIAALF KLRDKILNTK IKGIKGIKRA IVQKKGDEYI ILTDGSNLSG DATA SEQUENCE VLSVKGVDIA KVETNNIREI EEVFGIEAAR EIIIREISKV LAEQGLDVDM DATA SEQUENCE RHILLVADVM TRTGVVRQIG RHGVTGEKNS VLARAAFEVT VKHLLDAAAR DATA SEQUENCE GDVEEFKGVV ENIIIGHPIK LGTGMVELTM RPIL 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.516 174.600 -0.141 0.000 1.055 11 S CA 0.000 58.067 58.200 -0.221 0.000 1.107 11 S CB 0.000 63.115 63.200 -0.142 0.000 0.593 12 Y N 0.994 121.282 120.300 -0.020 0.000 2.716 12 Y HA -0.307 4.243 4.550 0.000 0.000 0.483 12 Y C 1.031 176.915 175.900 -0.028 0.000 1.075 12 Y CA 1.587 59.675 58.100 -0.020 0.000 2.997 12 Y CB -1.232 37.216 38.460 -0.020 0.000 0.987 12 Y HN 0.444 nan 8.280 nan 0.000 0.578 13 L N 0.718 122.022 121.223 0.135 0.000 3.062 13 L HA 0.228 4.568 4.340 0.000 0.000 0.255 13 L C 1.345 178.208 176.870 -0.011 0.000 1.274 13 L CA 0.465 55.327 54.840 0.036 0.000 1.047 13 L CB 0.507 42.567 42.059 0.003 0.000 1.402 13 L HN 0.220 nan 8.230 nan 0.000 0.550 14 E N 0.771 120.966 120.200 -0.009 0.000 2.085 14 E HA -0.262 4.088 4.350 0.000 0.000 0.194 14 E C 1.935 178.520 176.600 -0.025 0.000 0.994 14 E CA 1.683 58.068 56.400 -0.025 0.000 0.801 14 E CB 0.153 29.835 29.700 -0.030 0.000 0.743 14 E HN 0.525 nan 8.360 nan 0.000 0.453 15 E N 0.726 120.918 120.200 -0.014 0.000 2.072 15 E HA -0.377 3.973 4.350 0.000 0.000 0.218 15 E C 2.083 178.669 176.600 -0.024 0.000 1.051 15 E CA 2.063 58.458 56.400 -0.009 0.000 0.880 15 E CB -0.275 29.428 29.700 0.005 0.000 0.783 15 E HN 0.195 nan 8.360 nan 0.000 0.473 16 K N 0.087 120.457 120.400 -0.050 0.000 2.097 16 K HA -0.096 4.224 4.320 0.000 0.000 0.205 16 K C 2.240 178.756 176.600 -0.140 0.000 1.050 16 K CA 1.027 57.255 56.287 -0.098 0.000 0.938 16 K CB -0.124 32.266 32.500 -0.184 0.000 0.718 16 K HN 0.184 nan 8.250 nan 0.000 0.442 17 V N 1.469 121.305 119.914 -0.129 0.000 2.295 17 V HA -0.255 3.865 4.120 0.000 0.000 0.246 17 V C 1.792 177.852 176.094 -0.056 0.000 1.049 17 V CA 1.879 64.110 62.300 -0.114 0.000 1.024 17 V CB -0.222 31.549 31.823 -0.087 0.000 0.648 17 V HN 0.322 nan 8.190 nan 0.000 0.447 18 K N -0.796 119.583 120.400 -0.035 0.000 2.209 18 K HA -0.205 4.115 4.320 0.000 0.000 0.204 18 K C 2.247 178.848 176.600 0.002 0.000 1.048 18 K CA 1.774 58.053 56.287 -0.013 0.000 0.940 18 K CB -0.117 32.377 32.500 -0.010 0.000 0.729 18 K HN 0.576 nan 8.250 nan 0.000 0.451 19 Q N -0.281 119.522 119.800 0.005 0.000 2.212 19 Q HA 0.004 4.344 4.340 0.000 0.000 0.199 19 Q C 1.816 177.855 176.000 0.065 0.000 0.950 19 Q CA 0.910 56.734 55.803 0.035 0.000 0.863 19 Q CB 0.156 28.922 28.738 0.046 0.000 0.944 19 Q HN 0.316 nan 8.270 nan 0.000 0.465 20 A N 0.162 123.011 122.820 0.049 0.000 2.067 20 A HA -0.055 4.265 4.320 0.000 0.000 0.217 20 A C 1.861 179.494 177.584 0.082 0.000 1.156 20 A CA 1.101 53.207 52.037 0.115 0.000 0.683 20 A CB -0.108 18.888 19.000 -0.006 0.000 0.808 20 A HN 0.399 nan 8.150 nan 0.000 0.455 21 S N -0.849 114.871 115.700 0.034 0.000 2.710 21 S HA 0.088 4.558 4.470 0.000 0.000 0.224 21 S C 0.927 175.546 174.600 0.032 0.000 0.948 21 S CA 0.522 58.740 58.200 0.029 0.000 0.949 21 S CB -0.223 62.982 63.200 0.010 0.000 0.778 21 S HN 0.462 nan 8.310 nan 0.000 0.498 22 N N 0.814 119.540 118.700 0.042 0.000 2.317 22 N HA 0.273 5.013 4.740 0.000 0.000 0.199 22 N C 0.926 176.462 175.510 0.043 0.000 1.145 22 N CA 0.081 53.153 53.050 0.037 0.000 0.882 22 N CB 0.149 38.655 38.487 0.032 0.000 1.113 22 N HN 0.282 nan 8.380 nan 0.000 0.486 23 I N 0.816 121.423 120.570 0.062 0.000 3.444 23 I HA 0.011 4.181 4.170 0.000 0.000 0.287 23 I C 1.572 177.720 176.117 0.052 0.000 1.302 23 I CA 0.497 61.833 61.300 0.059 0.000 1.368 23 I CB -0.881 37.168 38.000 0.082 0.000 1.048 23 I HN 0.160 nan 8.210 nan 0.000 0.487 24 L N 1.764 123.017 121.223 0.051 0.000 2.130 24 L HA 0.035 4.375 4.340 0.000 0.000 0.200 24 L C -0.408 176.479 176.870 0.028 0.000 1.075 24 L CA 1.183 56.048 54.840 0.042 0.000 0.768 24 L CB -1.185 40.900 42.059 0.044 0.000 0.933 24 L HN 0.092 nan 8.230 nan 0.000 0.451 25 P HA -0.131 nan 4.420 nan 0.000 0.239 25 P C 0.878 178.186 177.300 0.014 0.000 1.184 25 P CA 0.956 64.066 63.100 0.016 0.000 0.760 25 P CB 0.089 31.798 31.700 0.015 0.000 0.884 26 Q N 0.442 120.252 119.800 0.017 0.000 1.994 26 Q HA -0.051 4.289 4.340 0.000 0.000 0.198 26 Q C 0.991 176.995 176.000 0.008 0.000 0.976 26 Q CA 1.029 56.840 55.803 0.012 0.000 0.828 26 Q CB -0.156 28.591 28.738 0.015 0.000 0.894 26 Q HN 0.164 nan 8.270 nan 0.000 0.432 27 K N 1.848 122.254 120.400 0.009 0.000 3.277 27 K HA 0.145 4.465 4.320 0.000 0.000 0.280 27 K C -0.293 176.310 176.600 0.005 0.000 1.182 27 K CA -0.125 56.164 56.287 0.003 0.000 1.219 27 K CB -1.105 31.396 32.500 0.002 0.000 1.373 27 K HN 0.305 nan 8.250 nan 0.000 0.392 28 I N 0.752 121.325 120.570 0.005 0.000 3.183 28 I HA -0.286 3.884 4.170 0.000 0.000 0.256 28 I C 1.462 177.582 176.117 0.005 0.000 1.021 28 I CA 0.098 61.402 61.300 0.006 0.000 2.322 28 I CB -0.535 37.467 38.000 0.003 0.000 0.945 28 I HN 0.003 nan 8.210 nan 0.000 0.381 29 V N 0.672 120.591 119.914 0.008 0.000 3.085 29 V HA 0.227 4.347 4.120 0.000 0.000 0.245 29 V C 0.994 177.091 176.094 0.006 0.000 1.114 29 V CA 0.925 63.229 62.300 0.008 0.000 1.108 29 V CB -0.116 31.714 31.823 0.013 0.000 0.798 29 V HN 0.949 nan 8.190 nan 0.000 0.471 30 E N 0.427 120.631 120.200 0.007 0.000 2.556 30 E HA -0.331 4.019 4.350 0.000 0.000 0.297 30 E C 0.919 177.523 176.600 0.006 0.000 1.306 30 E CA 1.290 57.693 56.400 0.006 0.000 1.181 30 E CB -1.887 27.815 29.700 0.003 0.000 1.875 30 E HN 0.528 nan 8.360 nan 0.000 0.591 31 D N 0.301 120.704 120.400 0.005 0.000 2.311 31 D HA -0.070 4.570 4.640 0.000 0.000 0.212 31 D C 1.835 178.139 176.300 0.006 0.000 0.972 31 D CA 1.504 55.507 54.000 0.004 0.000 0.887 31 D CB -0.044 40.758 40.800 0.003 0.000 0.915 31 D HN 0.311 nan 8.370 nan 0.000 0.497 32 L N 0.155 121.383 121.223 0.008 0.000 2.109 32 L HA -0.122 4.218 4.340 0.000 0.000 0.207 32 L C 2.505 179.382 176.870 0.012 0.000 1.086 32 L CA 1.143 55.989 54.840 0.010 0.000 0.760 32 L CB -0.605 41.461 42.059 0.012 0.000 0.910 32 L HN 0.171 nan 8.230 nan 0.000 0.437 33 K N 0.719 121.127 120.400 0.013 0.000 2.020 33 K HA -0.246 4.074 4.320 0.000 0.000 0.212 33 K C 1.574 178.179 176.600 0.009 0.000 1.050 33 K CA 2.247 58.542 56.287 0.014 0.000 0.929 33 K CB -0.723 31.786 32.500 0.015 0.000 0.714 33 K HN 0.312 nan 8.250 nan 0.000 0.443 34 N N 1.162 119.866 118.700 0.007 0.000 2.018 34 N HA -0.149 4.591 4.740 0.000 0.000 0.196 34 N C 1.865 177.377 175.510 0.003 0.000 1.043 34 N CA 1.765 54.817 53.050 0.004 0.000 0.856 34 N CB -0.302 38.187 38.487 0.003 0.000 1.042 34 N HN 0.071 nan 8.380 nan 0.000 0.423 35 L N 0.483 121.708 121.223 0.004 0.000 2.362 35 L HA -0.029 4.311 4.340 0.000 0.000 0.219 35 L C 1.815 178.688 176.870 0.004 0.000 1.134 35 L CA 0.496 55.338 54.840 0.004 0.000 0.807 35 L CB -0.230 41.831 42.059 0.004 0.000 0.927 35 L HN 0.275 nan 8.230 nan 0.000 0.447 36 I N -1.587 118.987 120.570 0.006 0.000 2.277 36 I HA -0.237 3.933 4.170 0.000 0.000 0.243 36 I C 2.736 178.853 176.117 0.001 0.000 1.094 36 I CA 0.966 62.270 61.300 0.006 0.000 1.393 36 I CB -0.257 37.750 38.000 0.013 0.000 1.078 36 I HN 0.129 nan 8.210 nan 0.000 0.417 37 S N 1.104 116.803 115.700 -0.002 0.000 2.370 37 S HA -0.208 4.262 4.470 0.000 0.000 0.226 37 S C 1.910 176.505 174.600 -0.008 0.000 1.033 37 S CA 1.756 59.952 58.200 -0.008 0.000 1.011 37 S CB -0.339 62.856 63.200 -0.009 0.000 0.852 37 S HN 0.374 nan 8.310 nan 0.000 0.457 38 N N 1.205 119.902 118.700 -0.005 0.000 2.060 38 N HA -0.108 4.632 4.740 0.000 0.000 0.195 38 N C 1.620 177.128 175.510 -0.004 0.000 1.028 38 N CA 1.395 54.442 53.050 -0.004 0.000 0.861 38 N CB -0.361 38.125 38.487 -0.002 0.000 1.029 38 N HN 0.476 nan 8.380 nan 0.000 0.428 39 K N 0.372 120.771 120.400 -0.002 0.000 2.296 39 K HA 0.006 4.326 4.320 0.000 0.000 0.200 39 K C 1.740 178.339 176.600 -0.003 0.000 1.048 39 K CA 0.550 56.837 56.287 -0.001 0.000 0.966 39 K CB 0.162 32.663 32.500 0.001 0.000 0.754 39 K HN 0.246 nan 8.250 nan 0.000 0.466 40 E N -0.214 119.982 120.200 -0.006 0.000 2.004 40 E HA -0.122 4.228 4.350 0.000 0.000 0.193 40 E C 1.853 178.447 176.600 -0.010 0.000 0.985 40 E CA 1.214 57.608 56.400 -0.010 0.000 0.832 40 E CB 0.044 29.734 29.700 -0.017 0.000 0.787 40 E HN -0.079 nan 8.360 nan 0.000 0.466 41 V N 1.272 121.179 119.914 -0.013 0.000 2.220 41 V HA -0.288 3.832 4.120 0.000 0.000 0.246 41 V C 2.461 178.548 176.094 -0.011 0.000 1.049 41 V CA 1.788 64.079 62.300 -0.014 0.000 1.003 41 V CB -0.758 31.054 31.823 -0.018 0.000 0.634 41 V HN 0.277 nan 8.190 nan 0.000 0.444 42 L N -0.032 121.185 121.223 -0.010 0.000 2.012 42 L HA -0.114 4.226 4.340 0.000 0.000 0.210 42 L C 1.281 178.147 176.870 -0.006 0.000 1.073 42 L CA 1.085 55.920 54.840 -0.009 0.000 0.748 42 L CB -0.336 41.719 42.059 -0.007 0.000 0.891 42 L HN 0.231 nan 8.230 nan 0.000 0.431 43 V N 0.845 120.756 119.914 -0.005 0.000 2.056 43 V HA 0.096 4.216 4.120 0.000 0.000 0.267 43 V C -0.195 175.898 176.094 -0.002 0.000 1.535 43 V CA -0.170 62.128 62.300 -0.003 0.000 1.475 43 V CB -1.094 30.728 31.823 -0.001 0.000 1.441 43 V HN 0.545 nan 8.190 nan 0.000 0.500 44 T N 1.594 116.147 114.554 -0.002 0.000 2.626 44 T HA -0.193 4.157 4.350 0.000 0.000 0.494 44 T C 0.264 174.965 174.700 0.003 0.000 0.803 44 T CA 0.088 62.189 62.100 0.001 0.000 2.618 44 T CB -0.846 68.023 68.868 0.002 0.000 1.693 44 T HN 0.620 nan 8.240 nan 0.000 0.539 45 R N 2.413 122.915 120.500 0.003 0.000 2.343 45 R HA 0.207 4.547 4.340 0.000 0.000 0.326 45 R C -0.636 175.674 176.300 0.017 0.000 1.055 45 R CA 0.306 56.409 56.100 0.006 0.000 0.961 45 R CB 0.204 30.506 30.300 0.003 0.000 0.978 45 R HN 0.585 nan 8.270 nan 0.000 0.443 46 D N 4.311 124.718 120.400 0.012 0.000 2.445 46 D HA 0.105 4.745 4.640 0.000 0.000 0.236 46 D C 0.162 176.466 176.300 0.007 0.000 1.315 46 D CA -0.131 53.878 54.000 0.015 0.000 0.924 46 D CB 1.019 41.826 40.800 0.012 0.000 1.447 46 D HN 0.651 nan 8.370 nan 0.000 0.532 47 E N 0.977 121.180 120.200 0.004 0.000 3.499 47 E HA 0.108 4.458 4.350 0.000 0.000 0.277 47 E C 1.495 178.089 176.600 -0.010 0.000 1.214 47 E CA -0.225 56.172 56.400 -0.004 0.000 1.935 47 E CB 0.938 30.631 29.700 -0.012 0.000 1.940 47 E HN 0.231 nan 8.360 nan 0.000 0.920 48 I N 1.071 121.626 120.570 -0.024 0.000 4.473 48 I HA -0.438 3.732 4.170 0.000 0.000 0.062 48 I C 0.805 176.907 176.117 -0.025 0.000 0.603 48 I CA 2.518 63.797 61.300 -0.035 0.000 0.966 48 I CB -1.082 36.902 38.000 -0.027 0.000 0.870 48 I HN 0.174 nan 8.210 nan 0.000 0.168 49 D N 0.275 120.680 120.400 0.009 0.000 2.379 49 D HA 0.061 4.701 4.640 0.000 0.000 0.208 49 D C 1.573 177.909 176.300 0.059 0.000 1.065 49 D CA 0.441 54.473 54.000 0.053 0.000 0.848 49 D CB 0.205 41.032 40.800 0.044 0.000 0.949 49 D HN 0.454 nan 8.370 nan 0.000 0.509 50 K N 0.248 120.665 120.400 0.027 0.000 2.314 50 K HA 0.122 4.442 4.320 0.000 0.000 0.198 50 K C 1.579 178.194 176.600 0.025 0.000 1.045 50 K CA 0.092 56.396 56.287 0.027 0.000 0.988 50 K CB 0.650 33.157 32.500 0.012 0.000 0.783 50 K HN 0.054 nan 8.250 nan 0.000 0.484 51 I N 1.251 121.811 120.570 -0.016 0.000 2.091 51 I HA -0.280 3.891 4.170 0.000 0.000 0.239 51 I C 1.759 177.878 176.117 0.004 0.000 1.061 51 I CA 1.850 63.106 61.300 -0.074 0.000 1.317 51 I CB -0.633 37.233 38.000 -0.223 0.000 1.031 51 I HN 0.139 nan 8.210 nan 0.000 0.401 52 F N 0.489 120.444 119.950 0.009 0.000 2.716 52 F HA -0.127 4.400 4.527 0.000 0.000 0.301 52 F C 1.611 177.414 175.800 0.006 0.000 1.210 52 F CA -0.062 57.943 58.000 0.009 0.000 1.422 52 F CB -0.011 38.994 39.000 0.008 0.000 1.073 52 F HN 0.218 nan 8.300 nan 0.000 0.525 53 D N -0.895 119.609 120.400 0.174 0.000 2.526 53 D HA 0.029 4.669 4.640 0.000 0.000 0.293 53 D C 2.085 178.429 176.300 0.072 0.000 1.081 53 D CA 0.325 54.383 54.000 0.097 0.000 0.924 53 D CB -0.043 40.791 40.800 0.056 0.000 1.498 53 D HN 0.071 nan 8.370 nan 0.000 0.497 54 L N 0.848 122.108 121.223 0.061 0.000 1.970 54 L HA -0.086 4.254 4.340 0.000 0.000 0.212 54 L C 2.559 179.468 176.870 0.065 0.000 1.071 54 L CA 1.601 56.469 54.840 0.047 0.000 0.751 54 L CB -0.772 41.305 42.059 0.030 0.000 0.889 54 L HN 0.100 nan 8.230 nan 0.000 0.432 55 A N 0.753 123.623 122.820 0.083 0.000 2.024 55 A HA -0.164 4.156 4.320 0.000 0.000 0.220 55 A C 1.710 179.366 177.584 0.120 0.000 1.164 55 A CA 1.409 53.508 52.037 0.103 0.000 0.643 55 A CB -0.930 18.147 19.000 0.130 0.000 0.806 55 A HN 0.611 nan 8.150 nan 0.000 0.451 56 I N -3.357 117.289 120.570 0.128 0.000 3.184 56 I HA 0.437 4.607 4.170 0.000 0.000 0.311 56 I C -0.088 176.100 176.117 0.117 0.000 1.243 56 I CA -0.027 61.343 61.300 0.116 0.000 1.393 56 I CB -0.048 38.009 38.000 0.096 0.000 1.471 56 I HN -0.143 nan 8.210 nan 0.000 0.540 57 K N 1.569 122.035 120.400 0.110 0.000 3.163 57 K HA 0.287 4.607 4.320 0.000 0.000 0.186 57 K C 0.328 176.998 176.600 0.118 0.000 1.111 57 K CA -0.002 56.359 56.287 0.123 0.000 0.918 57 K CB 0.541 33.089 32.500 0.079 0.000 1.059 57 K HN 0.260 nan 8.250 nan 0.000 0.558 58 E N -0.734 119.541 120.200 0.125 0.000 2.478 58 E HA -0.014 4.336 4.350 0.000 0.000 0.194 58 E C 0.492 177.134 176.600 0.069 0.000 1.045 58 E CA 0.235 56.679 56.400 0.073 0.000 0.868 58 E CB -0.008 29.714 29.700 0.037 0.000 0.885 58 E HN 0.368 nan 8.360 nan 0.000 0.505 59 Y N 0.919 121.225 120.300 0.009 0.000 2.228 59 Y HA -0.295 4.255 4.550 0.000 0.000 0.285 59 Y C 2.213 178.116 175.900 0.006 0.000 1.178 59 Y CA 1.826 59.930 58.100 0.006 0.000 1.202 59 Y CB -0.036 38.429 38.460 0.007 0.000 0.974 59 Y HN 0.108 nan 8.280 nan 0.000 0.527 60 S N -1.650 114.136 115.700 0.143 0.000 2.503 60 S HA -0.039 4.431 4.470 0.000 0.000 0.217 60 S C 1.753 176.375 174.600 0.037 0.000 0.999 60 S CA 0.382 58.630 58.200 0.079 0.000 0.914 60 S CB 0.103 63.346 63.200 0.072 0.000 0.782 60 S HN 0.353 nan 8.310 nan 0.000 0.520 61 E N 2.501 122.717 120.200 0.026 0.000 2.076 61 E HA 0.065 4.415 4.350 0.000 0.000 0.190 61 E C 1.155 177.745 176.600 -0.017 0.000 0.979 61 E CA 0.427 56.830 56.400 0.004 0.000 0.807 61 E CB -0.565 29.138 29.700 0.005 0.000 0.761 61 E HN 0.536 nan 8.360 nan 0.000 0.454 62 G N 1.650 110.424 108.800 -0.043 0.000 2.563 62 G HA2 0.330 4.290 3.960 0.000 0.000 0.295 62 G HA3 0.330 4.290 3.960 0.000 0.000 0.295 62 G C -0.348 174.519 174.900 -0.055 0.000 0.874 62 G CA 0.018 45.074 45.100 -0.073 0.000 1.642 62 G HN 0.132 nan 8.290 nan 0.000 0.483 63 L N 2.904 124.108 121.223 -0.032 0.000 2.847 63 L HA 0.294 4.634 4.340 0.000 0.000 0.243 63 L C -1.017 175.846 176.870 -0.012 0.000 0.978 63 L CA -0.367 54.462 54.840 -0.018 0.000 1.030 63 L CB 0.664 42.722 42.059 -0.002 0.000 1.351 63 L HN 0.415 nan 8.230 nan 0.000 0.512 64 I N 0.835 121.397 120.570 -0.014 0.000 3.464 64 I HA 0.968 5.138 4.170 0.000 0.000 0.317 64 I C -0.617 175.495 176.117 -0.008 0.000 1.229 64 I CA -0.840 60.454 61.300 -0.009 0.000 0.926 64 I CB 1.968 39.962 38.000 -0.012 0.000 1.341 64 I HN 0.262 nan 8.210 nan 0.000 0.479 65 A N 1.315 124.132 122.820 -0.005 0.000 2.500 65 A HA 0.784 5.104 4.320 0.000 0.000 0.291 65 A C -3.009 174.573 177.584 -0.003 0.000 1.048 65 A CA -0.933 51.101 52.037 -0.004 0.000 0.791 65 A CB 0.679 19.678 19.000 -0.001 0.000 1.309 65 A HN 0.455 nan 8.150 nan 0.000 0.397 66 P HA 0.638 nan 4.420 nan 0.000 0.282 66 P C 0.836 178.134 177.300 -0.004 0.000 1.249 66 P CA 0.939 64.037 63.100 -0.004 0.000 0.806 66 P CB 1.641 33.338 31.700 -0.006 0.000 0.984 67 G N 1.210 110.008 108.800 -0.003 0.000 2.491 67 G HA2 -0.165 3.795 3.960 0.000 0.000 0.203 67 G HA3 -0.165 3.795 3.960 0.000 0.000 0.203 67 G C -0.006 174.892 174.900 -0.002 0.000 1.052 67 G CA -0.494 44.604 45.100 -0.004 0.000 0.675 67 G HN 0.585 nan 8.290 nan 0.000 0.504 68 E N 1.361 121.561 120.200 0.001 0.000 2.608 68 E HA 0.311 4.661 4.350 0.000 0.000 0.259 68 E C 0.747 177.349 176.600 0.004 0.000 0.951 68 E CA 0.701 57.104 56.400 0.004 0.000 0.945 68 E CB 0.908 30.614 29.700 0.010 0.000 0.916 68 E HN 0.861 nan 8.360 nan 0.000 0.477 69 A N 5.377 128.198 122.820 0.002 0.000 3.118 69 A HA 0.025 4.345 4.320 0.000 0.000 0.256 69 A C 1.509 179.096 177.584 0.005 0.000 1.667 69 A CA -0.405 51.632 52.037 0.001 0.000 1.338 69 A CB -0.764 18.233 19.000 -0.004 0.000 1.127 69 A HN 0.580 nan 8.150 nan 0.000 0.634 70 I N -0.970 119.610 120.570 0.015 0.000 2.423 70 I HA -0.149 4.021 4.170 0.000 0.000 0.254 70 I C 1.686 177.819 176.117 0.025 0.000 1.151 70 I CA 2.005 63.324 61.300 0.032 0.000 1.421 70 I CB -1.919 36.112 38.000 0.051 0.000 1.079 70 I HN 0.314 nan 8.210 nan 0.000 0.431 71 G N 2.271 111.079 108.800 0.013 0.000 2.513 71 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 71 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 71 G C 1.688 176.582 174.900 -0.010 0.000 1.160 71 G CA 1.219 46.320 45.100 0.003 0.000 0.767 71 G HN 0.421 nan 8.290 nan 0.000 0.571 72 I N 1.299 121.861 120.570 -0.013 0.000 2.333 72 I HA -0.083 4.087 4.170 0.000 0.000 0.246 72 I C 3.140 179.234 176.117 -0.037 0.000 1.106 72 I CA 1.262 62.548 61.300 -0.022 0.000 1.411 72 I CB -0.877 37.112 38.000 -0.018 0.000 1.082 72 I HN 0.231 nan 8.210 nan 0.000 0.420 73 V N 0.093 119.986 119.914 -0.035 0.000 2.358 73 V HA -0.115 4.005 4.120 0.000 0.000 0.246 73 V C 2.726 178.726 176.094 -0.157 0.000 1.047 73 V CA 1.496 63.754 62.300 -0.069 0.000 1.035 73 V CB -1.552 30.252 31.823 -0.032 0.000 0.658 73 V HN 0.249 nan 8.190 nan 0.000 0.452 74 A N 1.126 123.885 122.820 -0.101 0.000 1.865 74 A HA -0.043 4.277 4.320 0.000 0.000 0.217 74 A C 2.581 180.092 177.584 -0.122 0.000 1.191 74 A CA 3.020 54.980 52.037 -0.129 0.000 0.623 74 A CB -1.379 17.663 19.000 0.070 0.000 0.826 74 A HN 1.028 nan 8.150 nan 0.000 0.444 75 A N -1.020 121.763 122.820 -0.061 0.000 1.892 75 A HA -0.283 4.037 4.320 0.000 0.000 0.218 75 A C 2.164 179.712 177.584 -0.061 0.000 1.188 75 A CA 2.071 54.080 52.037 -0.047 0.000 0.631 75 A CB -0.702 18.278 19.000 -0.033 0.000 0.822 75 A HN 0.671 nan 8.150 nan 0.000 0.447 76 Q N -0.182 119.573 119.800 -0.076 0.000 1.967 76 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 76 Q C 2.417 178.356 176.000 -0.102 0.000 0.985 76 Q CA 2.268 58.026 55.803 -0.074 0.000 0.839 76 Q CB -0.281 28.416 28.738 -0.068 0.000 0.906 76 Q HN 0.836 nan 8.270 nan 0.000 0.423 77 S N -0.490 115.101 115.700 -0.183 0.000 2.584 77 S HA -0.063 4.407 4.470 0.000 0.000 0.240 77 S C 1.564 176.068 174.600 -0.160 0.000 0.975 77 S CA 0.802 58.871 58.200 -0.217 0.000 0.949 77 S CB 0.272 63.224 63.200 -0.413 0.000 0.761 77 S HN 0.215 nan 8.310 nan 0.000 0.536 78 V N 0.475 120.319 119.914 -0.116 0.000 3.661 78 V HA 0.410 4.530 4.120 0.000 0.000 0.271 78 V C 1.865 177.946 176.094 -0.021 0.000 1.315 78 V CA 0.925 63.202 62.300 -0.039 0.000 1.072 78 V CB 0.175 31.994 31.823 -0.006 0.000 0.830 78 V HN 0.562 nan 8.190 nan 0.000 0.443 79 G N -0.920 107.862 108.800 -0.029 0.000 2.490 79 G HA2 -0.092 3.868 3.960 0.000 0.000 0.211 79 G HA3 -0.092 3.868 3.960 0.000 0.000 0.211 79 G C 1.341 176.234 174.900 -0.012 0.000 1.159 79 G CA 0.708 45.799 45.100 -0.014 0.000 0.819 79 G HN 0.436 nan 8.290 nan 0.000 0.539 80 E N 1.635 121.822 120.200 -0.022 0.000 2.070 80 E HA -0.141 4.209 4.350 0.000 0.000 0.197 80 E C -0.139 176.455 176.600 -0.010 0.000 1.004 80 E CA 1.521 57.910 56.400 -0.017 0.000 0.805 80 E CB -0.920 28.765 29.700 -0.026 0.000 0.744 80 E HN 0.279 nan 8.360 nan 0.000 0.451 81 P HA -0.101 nan 4.420 nan 0.000 0.213 81 P C 1.548 178.849 177.300 0.002 0.000 1.170 81 P CA 2.104 65.204 63.100 -0.001 0.000 0.898 81 P CB -0.677 31.025 31.700 0.003 0.000 0.787 82 G N -0.077 108.724 108.800 0.002 0.000 2.816 82 G HA2 -0.430 3.530 3.960 0.000 0.000 0.229 82 G HA3 -0.430 3.530 3.960 0.000 0.000 0.229 82 G C 1.670 176.572 174.900 0.004 0.000 1.158 82 G CA 2.980 48.083 45.100 0.004 0.000 0.761 82 G HN 0.434 nan 8.290 nan 0.000 0.636 83 T N -0.903 113.653 114.554 0.003 0.000 2.778 83 T HA -0.095 4.255 4.350 0.000 0.000 0.269 83 T C 1.525 176.226 174.700 0.003 0.000 1.050 83 T CA 1.712 63.814 62.100 0.003 0.000 1.137 83 T CB -0.341 68.528 68.868 0.002 0.000 0.860 83 T HN 0.584 nan 8.240 nan 0.000 0.468 103 G N -0.761 108.042 108.800 0.004 0.000 2.637 103 G HA2 0.167 4.127 3.960 0.000 0.000 0.112 103 G HA3 0.167 4.127 3.960 0.000 0.000 0.112 103 G C -0.311 174.592 174.900 0.005 0.000 1.181 103 G CA 0.128 45.231 45.100 0.005 0.000 1.150 103 G HN 0.051 nan 8.290 nan 0.000 0.561 104 L N 1.562 122.789 121.223 0.006 0.000 2.046 104 L HA 0.087 4.427 4.340 0.000 0.000 0.208 104 L C -0.342 176.532 176.870 0.007 0.000 1.077 104 L CA 2.563 57.407 54.840 0.007 0.000 0.747 104 L CB -1.464 40.599 42.059 0.007 0.000 0.896 104 L HN 0.239 nan 8.230 nan 0.000 0.432 105 P HA -0.135 nan 4.420 nan 0.000 0.220 105 P C 1.418 178.721 177.300 0.004 0.000 1.148 105 P CA 1.144 64.247 63.100 0.005 0.000 0.803 105 P CB -0.120 31.582 31.700 0.003 0.000 0.782 106 R N -0.353 120.149 120.500 0.003 0.000 2.189 106 R HA 0.029 4.369 4.340 0.000 0.000 0.218 106 R C 2.020 178.322 176.300 0.004 0.000 1.074 106 R CA 0.824 56.925 56.100 0.002 0.000 0.991 106 R CB -1.260 29.041 30.300 0.001 0.000 0.883 106 R HN 0.151 nan 8.270 nan 0.000 0.457 107 L N -0.311 120.915 121.223 0.006 0.000 2.095 107 L HA 0.032 4.372 4.340 0.000 0.000 0.204 107 L C 1.897 178.773 176.870 0.011 0.000 1.080 107 L CA 1.090 55.935 54.840 0.009 0.000 0.759 107 L CB -0.090 41.975 42.059 0.010 0.000 0.914 107 L HN 0.231 nan 8.230 nan 0.000 0.439 108 I N -0.306 120.271 120.570 0.011 0.000 2.226 108 I HA -0.292 3.878 4.170 0.000 0.000 0.245 108 I C 2.318 178.442 176.117 0.012 0.000 1.100 108 I CA 1.186 62.495 61.300 0.014 0.000 1.374 108 I CB -0.375 37.634 38.000 0.014 0.000 1.057 108 I HN 0.324 nan 8.210 nan 0.000 0.413 109 E N 1.110 121.313 120.200 0.006 0.000 2.013 109 E HA -0.298 4.052 4.350 0.000 0.000 0.202 109 E C 2.279 178.880 176.600 0.001 0.000 1.018 109 E CA 1.955 58.355 56.400 0.001 0.000 0.834 109 E CB -0.283 29.415 29.700 -0.003 0.000 0.770 109 E HN 0.470 nan 8.360 nan 0.000 0.459 110 I N 0.568 121.139 120.570 0.002 0.000 2.236 110 I HA -0.239 3.931 4.170 0.000 0.000 0.249 110 I C 2.209 178.332 176.117 0.010 0.000 1.102 110 I CA 1.086 62.388 61.300 0.003 0.000 1.365 110 I CB 0.048 38.049 38.000 0.002 0.000 1.051 110 I HN -0.011 nan 8.210 nan 0.000 0.420 111 V N 0.943 120.865 119.914 0.014 0.000 3.444 111 V HA -0.107 4.013 4.120 0.000 0.000 0.271 111 V C 0.249 176.361 176.094 0.030 0.000 1.188 111 V CA 1.529 63.842 62.300 0.022 0.000 1.168 111 V CB -0.815 31.021 31.823 0.022 0.000 0.810 111 V HN 0.467 nan 8.190 nan 0.000 0.500 112 D N -0.814 119.600 120.400 0.024 0.000 2.720 112 D HA 0.553 5.193 4.640 0.000 0.000 0.285 112 D C 1.077 177.374 176.300 -0.006 0.000 1.359 112 D CA 0.772 54.787 54.000 0.026 0.000 0.818 112 D CB 1.120 41.934 40.800 0.023 0.000 1.108 112 D HN 0.304 nan 8.370 nan 0.000 0.474 113 A N 1.332 124.155 122.820 0.004 0.000 3.386 113 A HA -0.367 3.953 4.320 0.000 0.000 0.340 113 A C 0.701 178.265 177.584 -0.033 0.000 1.797 113 A CA 1.630 53.657 52.037 -0.017 0.000 0.939 113 A CB -1.414 17.553 19.000 -0.056 0.000 1.453 113 A HN 0.354 nan 8.150 nan 0.000 0.623 114 K N -0.787 119.576 120.400 -0.062 0.000 6.244 114 K HA -0.170 4.150 4.320 0.000 0.000 0.672 114 K C 0.442 177.019 176.600 -0.038 0.000 1.917 114 K CA 1.590 57.847 56.287 -0.051 0.000 1.561 114 K CB -0.484 31.997 32.500 -0.033 0.000 1.816 114 K HN 0.821 nan 8.250 nan 0.000 0.310 115 K N 1.929 122.305 120.400 -0.040 0.000 2.211 115 K HA -0.059 4.262 4.320 0.000 0.000 0.203 115 K C 0.229 176.814 176.600 -0.024 0.000 1.050 115 K CA 1.481 57.751 56.287 -0.028 0.000 0.945 115 K CB 0.197 32.681 32.500 -0.026 0.000 0.732 115 K HN 0.440 nan 8.250 nan 0.000 0.451 116 V N 1.425 121.323 119.914 -0.026 0.000 2.350 116 V HA 0.451 4.571 4.120 0.000 0.000 0.285 116 V C -2.611 173.471 176.094 -0.020 0.000 1.014 116 V CA -2.387 59.900 62.300 -0.023 0.000 0.831 116 V CB 0.961 32.770 31.823 -0.023 0.000 1.000 116 V HN 0.002 nan 8.190 nan 0.000 0.433 117 P HA 0.450 nan 4.420 nan 0.000 0.281 117 P C -0.236 177.055 177.300 -0.014 0.000 1.264 117 P CA -0.259 62.832 63.100 -0.015 0.000 0.824 117 P CB 1.261 32.952 31.700 -0.015 0.000 1.092 118 S N -0.081 115.613 115.700 -0.010 0.000 2.545 118 S HA 0.287 4.757 4.470 0.000 0.000 0.275 118 S C -0.098 174.498 174.600 -0.007 0.000 1.299 118 S CA -0.105 58.090 58.200 -0.008 0.000 1.048 118 S CB -0.553 62.643 63.200 -0.006 0.000 0.938 118 S HN 0.641 nan 8.310 nan 0.000 0.496 119 T N 0.885 115.435 114.554 -0.007 0.000 3.580 119 T HA -0.095 4.255 4.350 0.000 0.000 0.402 119 T C -2.835 171.861 174.700 -0.007 0.000 0.765 119 T CA -0.404 61.693 62.100 -0.005 0.000 2.064 119 T CB -2.106 66.761 68.868 -0.002 0.000 1.724 119 T HN 0.464 nan 8.240 nan 0.000 0.719 120 P HA 0.495 nan 4.420 nan 0.000 0.280 120 P C 0.119 177.414 177.300 -0.009 0.000 1.300 120 P CA -0.147 62.945 63.100 -0.012 0.000 0.785 120 P CB 0.541 32.231 31.700 -0.017 0.000 0.874 121 M N 3.330 122.926 119.600 -0.007 0.000 2.598 121 M HA 0.620 5.100 4.480 0.000 0.000 0.317 121 M C -0.091 176.208 176.300 -0.002 0.000 1.179 121 M CA -0.578 54.722 55.300 -0.001 0.000 0.936 121 M CB 2.168 34.770 32.600 0.003 0.000 1.713 121 M HN 0.124 nan 8.290 nan 0.000 0.460 122 M N 1.266 120.871 119.600 0.008 0.000 2.446 122 M HA 0.461 4.941 4.480 0.000 0.000 0.294 122 M C -0.798 175.525 176.300 0.038 0.000 1.158 122 M CA -0.781 54.527 55.300 0.013 0.000 0.899 122 M CB 2.772 35.380 32.600 0.013 0.000 1.687 122 M HN 0.770 nan 8.290 nan 0.000 0.455 123 T N 0.562 115.151 114.554 0.058 0.000 2.797 123 T HA 0.747 5.097 4.350 0.000 0.000 0.279 123 T C -0.689 174.119 174.700 0.179 0.000 0.991 123 T CA -0.778 61.394 62.100 0.119 0.000 0.979 123 T CB 0.989 69.955 68.868 0.164 0.000 0.943 123 T HN 0.440 nan 8.240 nan 0.000 0.444 124 I N 3.610 124.292 120.570 0.188 0.000 2.389 124 I HA 0.366 4.536 4.170 0.000 0.000 0.288 124 I C -0.774 175.506 176.117 0.272 0.000 0.999 124 I CA -1.260 60.164 61.300 0.208 0.000 1.129 124 I CB 0.948 39.016 38.000 0.113 0.000 1.288 124 I HN 0.682 nan 8.210 nan 0.000 0.444 125 Y N 5.597 125.916 120.300 0.031 0.000 2.335 125 Y HA 0.431 4.981 4.550 0.000 0.000 0.323 125 Y C 0.542 176.469 175.900 0.045 0.000 1.224 125 Y CA -0.900 57.218 58.100 0.030 0.000 1.241 125 Y CB 1.355 39.828 38.460 0.022 0.000 1.235 125 Y HN 0.342 nan 8.280 nan 0.000 0.492 126 L N 3.241 124.546 121.223 0.137 0.000 2.825 126 L HA 0.241 4.581 4.340 0.000 0.000 0.236 126 L C -0.075 176.878 176.870 0.138 0.000 1.301 126 L CA -0.411 54.506 54.840 0.128 0.000 0.977 126 L CB -0.764 41.357 42.059 0.103 0.000 1.300 126 L HN 1.036 nan 8.230 nan 0.000 0.486 127 T N -3.392 111.250 114.554 0.146 0.000 0.541 127 T HA -0.286 4.064 4.350 0.000 0.000 0.774 127 T C 0.594 175.315 174.700 0.036 0.000 0.992 127 T CA 0.805 62.974 62.100 0.115 0.000 4.077 127 T CB -0.380 68.596 68.868 0.181 0.000 2.303 127 T HN 0.357 nan 8.240 nan 0.000 0.398 128 D N 1.155 121.551 120.400 -0.007 0.000 2.277 128 D HA 0.291 4.931 4.640 0.000 0.000 0.208 128 D C 1.046 177.274 176.300 -0.119 0.000 0.962 128 D CA 1.328 55.303 54.000 -0.041 0.000 0.865 128 D CB 0.088 40.871 40.800 -0.028 0.000 0.939 128 D HN 0.650 nan 8.370 nan 0.000 0.510 129 E N -2.079 117.935 120.200 -0.311 0.000 2.412 129 E HA 0.360 4.710 4.350 0.000 0.000 0.255 129 E C -0.412 175.879 176.600 -0.515 0.000 0.933 129 E CA -0.770 55.312 56.400 -0.529 0.000 0.823 129 E CB 0.929 30.069 29.700 -0.933 0.000 1.352 129 E HN 0.052 nan 8.360 nan 0.000 0.406 130 Y N -1.776 118.567 120.300 0.072 0.000 4.899 130 Y HA -0.363 4.187 4.550 0.000 0.000 0.241 130 Y C 1.307 177.240 175.900 0.055 0.000 0.976 130 Y CA 1.047 59.184 58.100 0.061 0.000 1.952 130 Y CB -1.068 37.418 38.460 0.043 0.000 1.496 130 Y HN 0.363 nan 8.280 nan 0.000 0.545 131 K N -0.286 120.152 120.400 0.064 0.000 2.284 131 K HA 0.028 4.348 4.320 0.000 0.000 0.198 131 K C 1.480 178.021 176.600 -0.100 0.000 1.048 131 K CA 0.807 57.065 56.287 -0.048 0.000 0.987 131 K CB 0.016 32.391 32.500 -0.209 0.000 0.800 131 K HN 0.528 nan 8.250 nan 0.000 0.486 132 H N -0.310 118.812 119.070 0.087 0.000 2.497 132 H HA 0.030 4.586 4.556 0.000 0.000 0.282 132 H C -0.022 175.436 175.328 0.217 0.000 1.003 132 H CA 0.428 56.509 56.048 0.055 0.000 1.307 132 H CB 0.128 29.889 29.762 -0.002 0.000 1.437 132 H HN 0.167 nan 8.280 nan 0.000 0.544 133 D N 0.922 121.516 120.400 0.323 0.000 2.350 133 D HA 0.042 4.682 4.640 0.000 0.000 0.249 133 D C 1.031 177.468 176.300 0.230 0.000 1.119 133 D CA -0.050 54.105 54.000 0.259 0.000 0.886 133 D CB 1.356 42.269 40.800 0.189 0.000 1.195 133 D HN 0.037 nan 8.370 nan 0.000 0.437 134 K N 2.064 122.539 120.400 0.124 0.000 2.044 134 K HA -0.085 4.235 4.320 0.000 0.000 0.204 134 K C 1.538 178.020 176.600 -0.197 0.000 1.049 134 K CA 0.930 57.120 56.287 -0.162 0.000 0.945 134 K CB 0.110 32.576 32.500 -0.056 0.000 0.724 134 K HN 0.484 nan 8.250 nan 0.000 0.440 135 E N 1.121 121.281 120.200 -0.067 0.000 2.106 135 E HA -0.115 4.235 4.350 0.000 0.000 0.192 135 E C 1.874 178.446 176.600 -0.048 0.000 0.984 135 E CA 0.821 57.188 56.400 -0.056 0.000 0.806 135 E CB 0.129 29.818 29.700 -0.018 0.000 0.750 135 E HN 0.119 nan 8.360 nan 0.000 0.458 136 K N 0.737 121.134 120.400 -0.005 0.000 2.103 136 K HA -0.108 4.212 4.320 0.000 0.000 0.207 136 K C 2.124 178.718 176.600 -0.010 0.000 1.048 136 K CA 1.200 57.496 56.287 0.015 0.000 0.930 136 K CB -0.387 32.184 32.500 0.117 0.000 0.716 136 K HN 0.122 nan 8.250 nan 0.000 0.444 137 A N 1.147 123.939 122.820 -0.045 0.000 1.969 137 A HA -0.060 4.260 4.320 0.000 0.000 0.218 137 A C 2.253 179.788 177.584 -0.082 0.000 1.169 137 A CA 1.013 53.008 52.037 -0.070 0.000 0.635 137 A CB -0.405 18.483 19.000 -0.186 0.000 0.810 137 A HN 0.176 nan 8.150 nan 0.000 0.445 138 L N -1.378 119.785 121.223 -0.100 0.000 2.249 138 L HA -0.028 4.312 4.340 0.000 0.000 0.207 138 L C 2.351 179.191 176.870 -0.050 0.000 1.090 138 L CA 0.810 55.603 54.840 -0.078 0.000 0.802 138 L CB -0.210 41.795 42.059 -0.089 0.000 0.947 138 L HN 0.407 nan 8.230 nan 0.000 0.453 139 E N -0.671 119.501 120.200 -0.047 0.000 2.274 139 E HA -0.145 4.205 4.350 0.000 0.000 0.194 139 E C 2.102 178.681 176.600 -0.035 0.000 0.996 139 E CA 0.790 57.166 56.400 -0.040 0.000 0.840 139 E CB 0.212 29.886 29.700 -0.044 0.000 0.772 139 E HN 0.271 nan 8.360 nan 0.000 0.491 140 V N 0.795 120.690 119.914 -0.032 0.000 2.488 140 V HA -0.103 4.017 4.120 0.000 0.000 0.246 140 V C 2.073 178.162 176.094 -0.008 0.000 1.046 140 V CA 1.523 63.812 62.300 -0.019 0.000 1.053 140 V CB -0.323 31.495 31.823 -0.009 0.000 0.679 140 V HN 0.258 nan 8.190 nan 0.000 0.458 141 A N 1.022 123.835 122.820 -0.013 0.000 2.239 141 A HA -0.060 4.260 4.320 0.000 0.000 0.209 141 A C 2.124 179.705 177.584 -0.006 0.000 1.171 141 A CA 1.027 53.060 52.037 -0.007 0.000 0.768 141 A CB -0.463 18.527 19.000 -0.017 0.000 0.790 141 A HN 0.735 nan 8.150 nan 0.000 0.478 142 R N -2.341 118.152 120.500 -0.011 0.000 2.419 142 R HA 0.269 4.609 4.340 0.000 0.000 0.235 142 R C 0.670 176.965 176.300 -0.008 0.000 0.899 142 R CA -0.144 55.950 56.100 -0.010 0.000 1.048 142 R CB 0.051 30.340 30.300 -0.018 0.000 1.182 142 R HN 0.003 nan 8.270 nan 0.000 0.544 143 K N 0.875 121.272 120.400 -0.006 0.000 2.387 143 K HA 0.249 4.569 4.320 0.000 0.000 0.198 143 K C 1.067 177.677 176.600 0.016 0.000 1.022 143 K CA 0.158 56.443 56.287 -0.002 0.000 1.128 143 K CB 0.619 33.113 32.500 -0.009 0.000 0.853 143 K HN 0.271 nan 8.250 nan 0.000 0.523 144 L N -0.552 120.685 121.223 0.025 0.000 2.577 144 L HA 0.101 4.441 4.340 0.000 0.000 0.225 144 L C 1.855 178.766 176.870 0.068 0.000 1.053 144 L CA 0.266 55.132 54.840 0.043 0.000 0.866 144 L CB 0.230 42.310 42.059 0.035 0.000 1.132 144 L HN 0.071 nan 8.230 nan 0.000 0.486 145 E N 0.137 120.374 120.200 0.061 0.000 2.085 145 E HA -0.253 4.097 4.350 0.000 0.000 0.194 145 E C -0.464 176.245 176.600 0.181 0.000 0.994 145 E CA 1.190 57.642 56.400 0.086 0.000 0.801 145 E CB 0.140 29.874 29.700 0.056 0.000 0.743 145 E HN 0.265 nan 8.360 nan 0.000 0.453 146 Y N 0.155 120.456 120.300 0.002 0.000 2.822 146 Y HA -0.233 4.317 4.550 0.000 0.000 0.039 146 Y C -1.359 174.542 175.900 0.002 0.000 2.087 146 Y CA 0.141 58.243 58.100 0.004 0.000 1.180 146 Y CB -1.306 37.157 38.460 0.005 0.000 1.859 146 Y HN -0.158 nan 8.280 nan 0.000 0.292 147 T N 7.110 121.544 114.554 -0.199 0.000 2.762 147 T HA 0.407 4.757 4.350 0.000 0.000 0.303 147 T C 0.162 174.730 174.700 -0.221 0.000 0.977 147 T CA -0.833 61.187 62.100 -0.133 0.000 0.961 147 T CB 0.954 69.768 68.868 -0.090 0.000 0.944 147 T HN 0.403 nan 8.240 nan 0.000 0.481 148 K N 1.940 122.280 120.400 -0.101 0.000 2.120 148 K HA 0.349 4.669 4.320 0.000 0.000 0.245 148 K C 0.947 177.521 176.600 -0.042 0.000 1.024 148 K CA -0.730 55.520 56.287 -0.061 0.000 0.906 148 K CB 0.710 33.244 32.500 0.058 0.000 1.051 148 K HN 0.301 nan 8.250 nan 0.000 0.491 149 I N 1.495 122.047 120.570 -0.030 0.000 2.233 149 I HA -0.205 3.966 4.170 0.000 0.000 0.243 149 I C 1.982 178.092 176.117 -0.011 0.000 1.093 149 I CA 1.350 62.636 61.300 -0.023 0.000 1.380 149 I CB -0.233 37.754 38.000 -0.023 0.000 1.067 149 I HN 0.671 nan 8.210 nan 0.000 0.413 150 E N 0.577 120.778 120.200 0.002 0.000 2.164 150 E HA -0.334 4.016 4.350 0.000 0.000 0.206 150 E C 1.861 178.466 176.600 0.009 0.000 1.032 150 E CA 1.905 58.310 56.400 0.009 0.000 0.832 150 E CB -0.274 29.441 29.700 0.026 0.000 0.742 150 E HN 0.508 nan 8.360 nan 0.000 0.460 151 N N -0.014 118.694 118.700 0.013 0.000 2.069 151 N HA -0.131 4.609 4.740 0.000 0.000 0.191 151 N C 1.542 177.052 175.510 0.001 0.000 1.031 151 N CA 0.764 53.821 53.050 0.012 0.000 0.852 151 N CB -0.270 38.226 38.487 0.015 0.000 1.018 151 N HN 0.009 nan 8.380 nan 0.000 0.423 152 V N 0.097 120.006 119.914 -0.008 0.000 3.647 152 V HA 0.199 4.319 4.120 0.000 0.000 0.279 152 V C 0.011 176.097 176.094 -0.013 0.000 1.314 152 V CA -0.055 62.237 62.300 -0.012 0.000 1.125 152 V CB 0.021 31.833 31.823 -0.019 0.000 0.907 152 V HN 0.034 nan 8.190 nan 0.000 0.434 153 V N 0.247 120.153 119.914 -0.013 0.000 2.495 153 V HA 0.471 4.591 4.120 0.000 0.000 0.298 153 V C 1.198 177.285 176.094 -0.012 0.000 1.031 153 V CA 0.613 62.904 62.300 -0.016 0.000 0.871 153 V CB 2.169 33.978 31.823 -0.022 0.000 0.988 153 V HN 0.437 nan 8.190 nan 0.000 0.432 154 S N 4.334 120.027 115.700 -0.012 0.000 2.421 154 S HA 0.165 4.635 4.470 0.000 0.000 0.224 154 S C 0.678 175.272 174.600 -0.010 0.000 1.035 154 S CA 0.557 58.752 58.200 -0.009 0.000 0.953 154 S CB -0.038 63.157 63.200 -0.008 0.000 0.810 154 S HN 1.555 nan 8.310 nan 0.000 0.497 155 S N -0.413 115.278 115.700 -0.015 0.000 2.541 155 S HA 0.714 5.184 4.470 0.000 0.000 0.271 155 S C -1.068 173.515 174.600 -0.028 0.000 1.133 155 S CA -0.668 57.522 58.200 -0.017 0.000 0.876 155 S CB 1.849 65.040 63.200 -0.014 0.000 1.105 155 S HN 0.207 nan 8.310 nan 0.000 0.470 156 T N 1.821 116.354 114.554 -0.035 0.000 2.912 156 T HA 0.855 5.205 4.350 0.000 0.000 0.299 156 T C -0.575 174.086 174.700 -0.065 0.000 1.052 156 T CA -0.596 61.471 62.100 -0.056 0.000 0.996 156 T CB 1.682 70.509 68.868 -0.069 0.000 1.070 156 T HN 1.205 nan 8.240 nan 0.000 0.465 157 S N 1.558 117.209 115.700 -0.082 0.000 2.685 157 S HA 0.868 5.338 4.470 0.000 0.000 0.282 157 S C -1.492 173.028 174.600 -0.134 0.000 1.159 157 S CA -0.883 57.263 58.200 -0.091 0.000 0.833 157 S CB 1.109 64.277 63.200 -0.053 0.000 1.151 157 S HN 0.613 nan 8.310 nan 0.000 0.485 158 I N 1.386 121.871 120.570 -0.140 0.000 2.545 158 I HA 0.435 4.605 4.170 0.000 0.000 0.292 158 I C -0.616 175.449 176.117 -0.086 0.000 1.040 158 I CA -0.672 60.534 61.300 -0.157 0.000 1.068 158 I CB 2.041 39.881 38.000 -0.266 0.000 1.251 158 I HN 0.648 nan 8.210 nan 0.000 0.424 159 D N 2.966 123.318 120.400 -0.080 0.000 2.414 159 D HA 0.418 5.059 4.640 0.000 0.000 0.251 159 D C 0.649 176.921 176.300 -0.047 0.000 1.252 159 D CA 0.188 54.155 54.000 -0.054 0.000 0.999 159 D CB 1.346 42.113 40.800 -0.056 0.000 1.093 159 D HN 0.356 nan 8.370 nan 0.000 0.515 160 I N -0.428 120.120 120.570 -0.036 0.000 3.878 160 I HA 0.155 4.325 4.170 0.000 0.000 0.273 160 I C 1.854 177.945 176.117 -0.044 0.000 1.165 160 I CA 0.132 61.415 61.300 -0.029 0.000 1.360 160 I CB -0.271 37.724 38.000 -0.009 0.000 1.539 160 I HN 0.365 nan 8.210 nan 0.000 0.447 161 A N 0.877 123.677 122.820 -0.033 0.000 1.827 161 A HA -0.094 4.227 4.320 0.000 0.000 0.215 161 A C 1.011 178.561 177.584 -0.058 0.000 1.212 161 A CA 2.159 54.180 52.037 -0.026 0.000 0.624 161 A CB -0.653 18.346 19.000 -0.002 0.000 0.853 161 A HN 0.515 nan 8.150 nan 0.000 0.450 162 S N -3.619 112.048 115.700 -0.055 0.000 2.441 162 S HA 0.609 5.079 4.470 0.000 0.000 0.187 162 S C -0.191 174.385 174.600 -0.041 0.000 0.917 162 S CA -0.599 57.526 58.200 -0.124 0.000 1.078 162 S CB 0.501 63.724 63.200 0.038 0.000 1.379 162 S HN 0.327 nan 8.310 nan 0.000 0.399 163 M N 1.526 121.059 119.600 -0.111 0.000 2.875 163 M HA 0.348 4.828 4.480 0.000 0.000 0.174 163 M C 0.323 176.584 176.300 -0.065 0.000 2.056 163 M CA 0.489 55.772 55.300 -0.029 0.000 1.413 163 M CB -0.428 32.157 32.600 -0.024 0.000 1.229 163 M HN 0.775 nan 8.290 nan 0.000 0.612 164 S N -0.508 115.129 115.700 -0.104 0.000 3.078 164 S HA 0.507 4.977 4.470 0.000 0.000 0.248 164 S C -0.256 174.273 174.600 -0.119 0.000 0.857 164 S CA -0.478 57.655 58.200 -0.112 0.000 1.139 164 S CB 0.355 63.470 63.200 -0.141 0.000 1.186 164 S HN 0.319 nan 8.310 nan 0.000 0.567 165 I N 2.277 122.777 120.570 -0.117 0.000 2.418 165 I HA 0.514 4.684 4.170 0.000 0.000 0.287 165 I C -1.168 174.885 176.117 -0.107 0.000 1.008 165 I CA -0.964 60.255 61.300 -0.134 0.000 1.104 165 I CB 1.919 39.821 38.000 -0.163 0.000 1.264 165 I HN 0.209 nan 8.210 nan 0.000 0.438 166 I N 7.395 127.905 120.570 -0.100 0.000 2.382 166 I HA 0.317 4.488 4.170 0.000 0.000 0.286 166 I C -0.926 175.147 176.117 -0.073 0.000 1.002 166 I CA -0.594 60.661 61.300 -0.075 0.000 1.135 166 I CB 1.571 39.536 38.000 -0.059 0.000 1.288 166 I HN 0.284 nan 8.210 nan 0.000 0.448 167 L N 6.753 127.937 121.223 -0.064 0.000 2.276 167 L HA 0.356 4.696 4.340 0.000 0.000 0.286 167 L C -0.076 176.770 176.870 -0.041 0.000 1.024 167 L CA 0.017 54.824 54.840 -0.055 0.000 0.826 167 L CB 1.234 43.258 42.059 -0.058 0.000 1.211 167 L HN 0.509 nan 8.230 nan 0.000 0.422 168 Q N 3.993 123.772 119.800 -0.035 0.000 2.456 168 Q HA 0.334 4.674 4.340 0.000 0.000 0.234 168 Q C -0.881 175.106 176.000 -0.022 0.000 1.061 168 Q CA -1.010 54.777 55.803 -0.026 0.000 0.896 168 Q CB 1.174 29.899 28.738 -0.023 0.000 1.233 168 Q HN 0.386 nan 8.270 nan 0.000 0.506 169 L N 2.326 123.536 121.223 -0.021 0.000 2.485 169 L HA -0.027 4.313 4.340 0.000 0.000 0.275 169 L C 0.587 177.449 176.870 -0.014 0.000 1.207 169 L CA 0.678 55.507 54.840 -0.018 0.000 0.855 169 L CB 0.006 42.054 42.059 -0.018 0.000 1.114 169 L HN 0.512 nan 8.230 nan 0.000 0.485 170 D N 1.232 121.624 120.400 -0.013 0.000 2.372 170 D HA 0.028 4.668 4.640 0.000 0.000 0.243 170 D C 0.815 177.109 176.300 -0.010 0.000 1.297 170 D CA 0.093 54.087 54.000 -0.010 0.000 0.958 170 D CB 0.670 41.465 40.800 -0.008 0.000 1.114 170 D HN 0.472 nan 8.370 nan 0.000 0.496 171 N N -0.136 118.559 118.700 -0.008 0.000 2.418 171 N HA -0.017 4.723 4.740 0.000 0.000 0.199 171 N C 1.313 176.819 175.510 -0.007 0.000 1.044 171 N CA 0.378 53.424 53.050 -0.008 0.000 0.943 171 N CB -0.185 38.298 38.487 -0.006 0.000 1.154 171 N HN 0.485 nan 8.380 nan 0.000 0.467 172 E N 0.383 120.579 120.200 -0.006 0.000 2.153 172 E HA -0.115 4.235 4.350 0.000 0.000 0.194 172 E C 1.454 178.050 176.600 -0.007 0.000 0.988 172 E CA 0.865 57.261 56.400 -0.006 0.000 0.811 172 E CB -0.005 29.692 29.700 -0.004 0.000 0.746 172 E HN 0.120 nan 8.360 nan 0.000 0.466 173 M N 0.308 119.904 119.600 -0.007 0.000 2.419 173 M HA -0.064 4.416 4.480 0.000 0.000 0.264 173 M C 1.483 177.777 176.300 -0.009 0.000 1.082 173 M CA 0.835 56.131 55.300 -0.006 0.000 1.119 173 M CB 0.204 32.801 32.600 -0.005 0.000 1.398 173 M HN 0.032 nan 8.290 nan 0.000 0.453 174 L N -0.968 120.248 121.223 -0.011 0.000 2.095 174 L HA -0.036 4.304 4.340 0.000 0.000 0.204 174 L C 2.140 179.002 176.870 -0.014 0.000 1.080 174 L CA 1.575 56.407 54.840 -0.013 0.000 0.759 174 L CB -2.122 39.929 42.059 -0.014 0.000 0.914 174 L HN 0.289 nan 8.230 nan 0.000 0.439 175 K N 0.412 120.805 120.400 -0.012 0.000 2.103 175 K HA -0.149 4.171 4.320 0.000 0.000 0.204 175 K C 1.604 178.196 176.600 -0.013 0.000 1.052 175 K CA 1.152 57.432 56.287 -0.013 0.000 0.945 175 K CB 0.081 32.575 32.500 -0.011 0.000 0.722 175 K HN 0.129 nan 8.250 nan 0.000 0.443 176 D N 0.485 120.878 120.400 -0.012 0.000 2.221 176 D HA -0.109 4.531 4.640 0.000 0.000 0.204 176 D C 0.929 177.222 176.300 -0.012 0.000 0.982 176 D CA 1.220 55.213 54.000 -0.011 0.000 0.857 176 D CB 0.237 41.032 40.800 -0.008 0.000 0.934 176 D HN 0.203 nan 8.370 nan 0.000 0.475 177 K N -1.294 119.098 120.400 -0.013 0.000 2.374 177 K HA 0.293 4.613 4.320 0.000 0.000 0.202 177 K C 0.568 177.157 176.600 -0.018 0.000 1.040 177 K CA 0.288 56.567 56.287 -0.014 0.000 1.085 177 K CB 1.447 33.940 32.500 -0.011 0.000 0.873 177 K HN 0.033 nan 8.250 nan 0.000 0.539 178 G N 2.208 110.997 108.800 -0.018 0.000 2.326 178 G HA2 -0.215 3.745 3.960 0.000 0.000 0.286 178 G HA3 -0.215 3.745 3.960 0.000 0.000 0.286 178 G C -0.499 174.389 174.900 -0.022 0.000 1.096 178 G CA 0.242 45.330 45.100 -0.020 0.000 1.003 178 G HN 0.213 nan 8.290 nan 0.000 0.503 179 V N 0.868 120.770 119.914 -0.021 0.000 2.350 179 V HA 0.691 4.811 4.120 0.000 0.000 0.285 179 V C 0.724 176.807 176.094 -0.019 0.000 1.014 179 V CA 0.177 62.463 62.300 -0.023 0.000 0.831 179 V CB 1.489 33.296 31.823 -0.027 0.000 1.000 179 V HN 0.511 nan 8.190 nan 0.000 0.433 180 T N 5.179 119.722 114.554 -0.017 0.000 4.099 180 T HA 0.150 4.500 4.350 0.000 0.000 0.223 180 T C 0.596 175.288 174.700 -0.013 0.000 0.968 180 T CA 0.130 62.222 62.100 -0.014 0.000 0.966 180 T CB -0.669 68.191 68.868 -0.013 0.000 1.328 180 T HN 1.100 nan 8.240 nan 0.000 0.783 181 V N 1.433 121.338 119.914 -0.014 0.000 5.578 181 V HA -0.221 3.899 4.120 0.000 0.000 0.275 181 V C 1.113 177.200 176.094 -0.012 0.000 0.642 181 V CA 0.821 63.113 62.300 -0.013 0.000 0.613 181 V CB -1.641 30.175 31.823 -0.011 0.000 0.301 181 V HN 0.746 nan 8.190 nan 0.000 0.782 182 D N 0.019 120.410 120.400 -0.015 0.000 2.347 182 D HA -0.052 4.588 4.640 0.000 0.000 0.213 182 D C 1.651 177.943 176.300 -0.012 0.000 0.985 182 D CA 0.749 54.740 54.000 -0.014 0.000 0.879 182 D CB 0.176 40.965 40.800 -0.019 0.000 0.919 182 D HN 0.660 nan 8.370 nan 0.000 0.526 183 D N 0.949 121.340 120.400 -0.015 0.000 2.170 183 D HA -0.155 4.485 4.640 0.000 0.000 0.193 183 D C 2.050 178.350 176.300 -0.000 0.000 1.004 183 D CA 0.738 54.730 54.000 -0.013 0.000 0.860 183 D CB -0.031 40.759 40.800 -0.017 0.000 0.931 183 D HN 0.082 nan 8.370 nan 0.000 0.448 184 V N 1.062 120.976 119.914 0.001 0.000 2.828 184 V HA -0.232 3.888 4.120 0.000 0.000 0.260 184 V C 2.015 178.121 176.094 0.020 0.000 1.101 184 V CA 1.621 63.928 62.300 0.011 0.000 1.123 184 V CB -0.219 31.608 31.823 0.006 0.000 0.704 184 V HN 0.164 nan 8.190 nan 0.000 0.493 185 K N -0.257 120.150 120.400 0.012 0.000 2.020 185 K HA -0.008 4.312 4.320 0.000 0.000 0.206 185 K C 1.930 178.542 176.600 0.020 0.000 1.038 185 K CA 0.986 57.281 56.287 0.013 0.000 0.947 185 K CB -0.172 32.329 32.500 0.002 0.000 0.744 185 K HN 0.280 nan 8.250 nan 0.000 0.442 186 K N 0.759 121.167 120.400 0.014 0.000 2.444 186 K HA 0.133 4.454 4.320 0.000 0.000 0.193 186 K C 1.674 178.302 176.600 0.047 0.000 1.024 186 K CA 0.077 56.375 56.287 0.019 0.000 1.077 186 K CB 0.383 32.883 32.500 -0.001 0.000 0.833 186 K HN 0.139 nan 8.250 nan 0.000 0.517 187 A N 1.266 124.123 122.820 0.062 0.000 1.855 187 A HA -0.150 4.170 4.320 0.000 0.000 0.215 187 A C 1.957 179.687 177.584 0.242 0.000 1.191 187 A CA 1.238 53.338 52.037 0.105 0.000 0.613 187 A CB -0.338 18.700 19.000 0.062 0.000 0.829 187 A HN 0.132 nan 8.150 nan 0.000 0.442 188 I N -0.678 120.030 120.570 0.231 0.000 2.099 188 I HA -0.240 3.930 4.170 0.000 0.000 0.239 188 I C 1.012 177.159 176.117 0.050 0.000 1.066 188 I CA 1.533 62.983 61.300 0.250 0.000 1.324 188 I CB -0.629 37.442 38.000 0.117 0.000 1.037 188 I HN 0.529 nan 8.210 nan 0.000 0.401 189 N N 1.797 120.513 118.700 0.027 0.000 2.726 189 N HA -0.229 4.511 4.740 0.000 0.000 0.253 189 N C -0.778 174.691 175.510 -0.069 0.000 1.059 189 N CA 0.447 53.491 53.050 -0.010 0.000 0.701 189 N CB -0.448 38.052 38.487 0.022 0.000 0.899 189 N HN 0.293 nan 8.380 nan 0.000 0.548 190 R N -1.127 119.330 120.500 -0.071 0.000 1.344 190 R HA -0.162 4.178 4.340 0.000 0.000 0.438 190 R C 1.015 177.235 176.300 -0.133 0.000 1.330 190 R CA 0.672 56.722 56.100 -0.083 0.000 1.237 190 R CB -1.067 29.196 30.300 -0.062 0.000 3.375 190 R HN 0.377 nan 8.270 nan 0.000 0.516 191 L N 0.231 121.393 121.223 -0.102 0.000 5.518 191 L HA -0.436 3.904 4.340 0.000 0.000 0.053 191 L C 1.374 178.154 176.870 -0.151 0.000 2.611 191 L CA 2.579 57.352 54.840 -0.110 0.000 1.669 191 L CB -0.680 41.312 42.059 -0.111 0.000 2.768 191 L HN 0.939 nan 8.230 nan 0.000 0.930 192 K N -0.951 119.317 120.400 -0.219 0.000 2.625 192 K HA 0.446 4.766 4.320 0.000 0.000 0.190 192 K C 0.254 176.480 176.600 -0.624 0.000 1.174 192 K CA -0.324 55.774 56.287 -0.315 0.000 1.103 192 K CB 0.193 32.636 32.500 -0.095 0.000 0.900 192 K HN 0.365 nan 8.250 nan 0.000 0.540 193 L N 1.698 122.562 121.223 -0.598 0.000 3.936 193 L HA -0.402 3.938 4.340 0.000 0.000 0.453 193 L C 0.997 177.747 176.870 -0.199 0.000 1.158 193 L CA 1.140 55.666 54.840 -0.523 0.000 0.831 193 L CB -1.425 40.115 42.059 -0.864 0.000 1.746 193 L HN 0.907 nan 8.230 nan 0.000 0.912 194 G N -2.209 106.539 108.800 -0.087 0.000 5.219 194 G HA2 -0.288 3.672 3.960 0.000 0.000 0.267 194 G HA3 -0.288 3.672 3.960 0.000 0.000 0.267 194 G C 0.663 175.633 174.900 0.116 0.000 1.495 194 G CA 0.227 45.354 45.100 0.045 0.000 0.988 194 G HN 0.338 nan 8.290 nan 0.000 0.707 195 E N -0.423 119.943 120.200 0.277 0.000 2.587 195 E HA 0.475 4.825 4.350 0.000 0.000 0.260 195 E C 0.538 177.369 176.600 0.385 0.000 0.928 195 E CA 0.117 56.690 56.400 0.287 0.000 1.084 195 E CB -0.150 29.693 29.700 0.238 0.000 2.100 195 E HN 0.760 nan 8.360 nan 0.000 0.551 196 F N 0.626 120.595 119.950 0.031 0.000 2.184 196 F HA -0.183 4.344 4.527 0.000 0.000 0.319 196 F C -0.767 175.046 175.800 0.022 0.000 1.088 196 F CA -0.476 57.537 58.000 0.021 0.000 1.118 196 F CB -0.884 38.123 39.000 0.012 0.000 1.600 196 F HN -0.140 nan 8.300 nan 0.000 0.769 197 V N 5.183 125.160 119.914 0.106 0.000 2.525 197 V HA 0.442 4.562 4.120 0.000 0.000 0.299 197 V C 0.145 176.256 176.094 0.029 0.000 1.034 197 V CA -0.872 61.472 62.300 0.073 0.000 0.863 197 V CB 2.136 33.996 31.823 0.062 0.000 0.999 197 V HN 0.304 nan 8.190 nan 0.000 0.423 198 I N 3.353 123.941 120.570 0.030 0.000 2.301 198 I HA 0.327 4.497 4.170 0.000 0.000 0.292 198 I C -0.283 175.836 176.117 0.004 0.000 1.046 198 I CA -0.097 61.208 61.300 0.008 0.000 1.282 198 I CB 0.940 38.950 38.000 0.017 0.000 1.409 198 I HN 0.640 nan 8.210 nan 0.000 0.484 199 D N 6.270 126.667 120.400 -0.005 0.000 2.396 199 D HA 0.229 4.869 4.640 0.000 0.000 0.225 199 D C 0.116 176.411 176.300 -0.008 0.000 1.121 199 D CA -0.147 53.851 54.000 -0.003 0.000 0.853 199 D CB 0.848 41.647 40.800 -0.002 0.000 1.043 199 D HN 0.351 nan 8.370 nan 0.000 0.500 200 E N 1.696 121.893 120.200 -0.005 0.000 2.130 200 E HA 0.242 4.592 4.350 0.000 0.000 0.284 200 E C 0.019 176.615 176.600 -0.006 0.000 1.018 200 E CA -0.181 56.215 56.400 -0.007 0.000 0.817 200 E CB 1.351 31.048 29.700 -0.005 0.000 1.078 200 E HN 0.338 nan 8.360 nan 0.000 0.396 201 S N 2.840 118.535 115.700 -0.008 0.000 3.224 201 S HA 0.150 4.620 4.470 0.000 0.000 0.171 201 S C -0.192 174.404 174.600 -0.007 0.000 0.846 201 S CA -0.328 57.867 58.200 -0.008 0.000 1.328 201 S CB 0.177 63.372 63.200 -0.009 0.000 0.614 201 S HN 0.400 nan 8.310 nan 0.000 0.578 202 E N 0.124 120.319 120.200 -0.008 0.000 2.580 202 E HA 0.517 4.867 4.350 0.000 0.000 0.248 202 E C -0.249 176.346 176.600 -0.009 0.000 1.018 202 E CA 0.120 56.515 56.400 -0.008 0.000 0.775 202 E CB 0.872 30.568 29.700 -0.006 0.000 1.378 202 E HN 0.770 nan 8.360 nan 0.000 0.401 203 G N 2.242 111.036 108.800 -0.010 0.000 2.176 203 G HA2 -0.262 3.698 3.960 0.000 0.000 0.252 203 G HA3 -0.262 3.698 3.960 0.000 0.000 0.252 203 G C 0.140 175.031 174.900 -0.014 0.000 1.024 203 G CA 0.544 45.638 45.100 -0.011 0.000 0.755 203 G HN 0.445 nan 8.290 nan 0.000 0.507 204 T N -0.149 114.397 114.554 -0.015 0.000 3.105 204 T HA 0.594 4.944 4.350 0.000 0.000 0.321 204 T C -0.458 174.230 174.700 -0.020 0.000 1.135 204 T CA 0.035 62.124 62.100 -0.018 0.000 1.053 204 T CB 2.064 70.922 68.868 -0.017 0.000 1.133 204 T HN 0.328 nan 8.240 nan 0.000 0.463 205 T N 3.530 118.069 114.554 -0.026 0.000 2.812 205 T HA 0.692 5.042 4.350 0.000 0.000 0.282 205 T C -0.682 173.995 174.700 -0.039 0.000 0.990 205 T CA -0.603 61.479 62.100 -0.029 0.000 0.960 205 T CB 0.906 69.755 68.868 -0.031 0.000 0.948 205 T HN 0.211 nan 8.240 nan 0.000 0.438 206 L N 3.303 124.506 121.223 -0.035 0.000 2.322 206 L HA 0.614 4.954 4.340 0.000 0.000 0.269 206 L C 0.136 176.977 176.870 -0.048 0.000 1.012 206 L CA -0.710 54.105 54.840 -0.041 0.000 0.815 206 L CB 1.322 43.367 42.059 -0.025 0.000 1.295 206 L HN 0.517 nan 8.230 nan 0.000 0.438 207 N N 1.715 120.377 118.700 -0.063 0.000 2.296 207 N HA 0.484 5.224 4.740 0.000 0.000 0.294 207 N C -1.376 174.108 175.510 -0.042 0.000 1.033 207 N CA -0.452 52.548 53.050 -0.084 0.000 0.839 207 N CB 2.594 40.982 38.487 -0.165 0.000 1.395 207 N HN 0.289 nan 8.380 nan 0.000 0.479 208 I N 1.801 122.374 120.570 0.005 0.000 2.336 208 I HA 0.270 4.440 4.170 0.000 0.000 0.292 208 I C 0.087 176.268 176.117 0.107 0.000 0.991 208 I CA -0.481 60.884 61.300 0.108 0.000 1.227 208 I CB 0.825 38.921 38.000 0.161 0.000 1.366 208 I HN 0.440 nan 8.210 nan 0.000 0.466 209 S N 5.660 121.427 115.700 0.113 0.000 2.461 209 S HA 0.542 5.012 4.470 0.000 0.000 0.216 209 S C -0.573 174.059 174.600 0.053 0.000 1.201 209 S CA -0.640 57.616 58.200 0.093 0.000 1.171 209 S CB 0.544 63.742 63.200 -0.003 0.000 1.169 209 S HN 0.326 nan 8.310 nan 0.000 0.456 210 F N 2.092 122.052 119.950 0.016 0.000 2.725 210 F HA 0.858 5.385 4.527 0.000 0.000 0.215 210 F C 1.177 176.990 175.800 0.020 0.000 1.181 210 F CA 0.053 58.061 58.000 0.014 0.000 0.982 210 F CB -0.443 38.565 39.000 0.012 0.000 2.121 210 F HN 0.904 nan 8.300 nan 0.000 0.589 211 A N 0.899 123.893 122.820 0.290 0.000 2.592 211 A HA -0.187 4.133 4.320 0.000 0.000 0.681 211 A C -0.718 176.923 177.584 0.095 0.000 0.230 211 A CA -0.082 52.046 52.037 0.152 0.000 0.108 211 A CB -1.671 17.397 19.000 0.114 0.000 3.942 211 A HN 0.672 nan 8.150 nan 0.000 0.546 212 N N -0.610 118.133 118.700 0.071 0.000 2.492 212 N HA 0.663 5.403 4.740 0.000 0.000 0.289 212 N C 0.438 175.970 175.510 0.036 0.000 1.133 212 N CA 0.189 53.268 53.050 0.048 0.000 0.961 212 N CB 0.419 38.932 38.487 0.044 0.000 1.186 212 N HN 1.332 nan 8.380 nan 0.000 0.493 213 I N 0.066 120.652 120.570 0.027 0.000 6.697 213 I HA -0.337 3.833 4.170 0.000 0.000 0.126 213 I C -0.202 175.930 176.117 0.025 0.000 1.764 213 I CA 0.795 62.108 61.300 0.023 0.000 2.245 213 I CB -1.508 36.504 38.000 0.020 0.000 3.404 213 I HN 0.685 nan 8.210 nan 0.000 0.228 214 D N -1.324 119.093 120.400 0.028 0.000 2.059 214 D HA 0.170 4.810 4.640 0.000 0.000 0.398 214 D C 0.463 176.780 176.300 0.029 0.000 1.003 214 D CA 0.673 54.692 54.000 0.032 0.000 0.916 214 D CB 0.199 41.024 40.800 0.043 0.000 1.647 214 D HN 0.426 nan 8.370 nan 0.000 0.529 215 S N 0.383 116.094 115.700 0.018 0.000 2.461 215 S HA 0.582 5.052 4.470 0.000 0.000 0.216 215 S C -1.206 173.384 174.600 -0.017 0.000 1.201 215 S CA -0.791 57.410 58.200 0.001 0.000 1.171 215 S CB -0.136 63.059 63.200 -0.009 0.000 1.169 215 S HN 0.129 nan 8.310 nan 0.000 0.456 216 I N 3.191 123.757 120.570 -0.007 0.000 2.460 216 I HA 0.744 4.914 4.170 0.000 0.000 0.277 216 I C 0.606 176.721 176.117 -0.003 0.000 1.057 216 I CA 0.259 61.552 61.300 -0.012 0.000 1.179 216 I CB 0.564 38.562 38.000 -0.003 0.000 1.329 216 I HN 1.102 nan 8.210 nan 0.000 0.478 217 A N 4.831 127.647 122.820 -0.008 0.000 6.647 217 A HA 0.283 4.603 4.320 0.000 0.000 0.236 217 A C 0.822 178.434 177.584 0.046 0.000 2.220 217 A CA -0.032 52.016 52.037 0.019 0.000 0.695 217 A CB -1.464 17.551 19.000 0.025 0.000 0.942 217 A HN 2.521 nan 8.150 nan 0.000 0.371 218 A N -3.231 119.652 122.820 0.104 0.000 2.108 218 A HA 0.085 4.405 4.320 0.000 0.000 0.270 218 A C 0.281 177.941 177.584 0.126 0.000 1.390 218 A CA 1.327 53.458 52.037 0.156 0.000 0.729 218 A CB -1.792 17.261 19.000 0.088 0.000 1.185 218 A HN 2.225 nan 8.150 nan 0.000 0.318 219 L N 0.550 121.845 121.223 0.120 0.000 2.728 219 L HA 0.381 4.721 4.340 0.000 0.000 0.238 219 L C 1.492 178.337 176.870 -0.042 0.000 1.143 219 L CA 0.721 55.558 54.840 -0.004 0.000 0.937 219 L CB -0.376 41.623 42.059 -0.099 0.000 1.225 219 L HN 0.678 nan 8.230 nan 0.000 0.507 220 F N 0.004 119.942 119.950 -0.020 0.000 2.234 220 F HA -0.117 4.410 4.527 0.000 0.000 0.299 220 F C 2.094 177.889 175.800 -0.008 0.000 1.087 220 F CA 1.245 59.236 58.000 -0.015 0.000 1.340 220 F CB -0.162 38.830 39.000 -0.013 0.000 1.031 220 F HN -0.016 nan 8.300 nan 0.000 0.500 221 K N -0.363 120.138 120.400 0.168 0.000 2.444 221 K HA 0.052 4.372 4.320 0.000 0.000 0.193 221 K C 1.491 178.124 176.600 0.055 0.000 1.024 221 K CA 0.050 56.393 56.287 0.095 0.000 1.077 221 K CB 0.045 32.592 32.500 0.079 0.000 0.833 221 K HN 0.191 nan 8.250 nan 0.000 0.517 222 L N 0.380 121.620 121.223 0.029 0.000 2.209 222 L HA -0.018 4.322 4.340 0.000 0.000 0.207 222 L C 1.982 178.840 176.870 -0.020 0.000 1.094 222 L CA 1.232 56.072 54.840 -0.000 0.000 0.790 222 L CB -0.083 41.954 42.059 -0.036 0.000 0.932 222 L HN 0.021 nan 8.230 nan 0.000 0.447 223 R N -0.462 120.016 120.500 -0.037 0.000 2.096 223 R HA -0.194 4.146 4.340 0.000 0.000 0.235 223 R C 1.633 177.936 176.300 0.004 0.000 1.127 223 R CA 1.426 57.503 56.100 -0.038 0.000 0.968 223 R CB -0.558 29.706 30.300 -0.060 0.000 0.861 223 R HN 0.240 nan 8.270 nan 0.000 0.440 224 D N 0.405 120.823 120.400 0.029 0.000 2.393 224 D HA -0.136 4.504 4.640 0.000 0.000 0.220 224 D C 1.309 177.633 176.300 0.039 0.000 0.974 224 D CA 1.251 55.275 54.000 0.040 0.000 0.931 224 D CB 0.239 41.068 40.800 0.050 0.000 0.889 224 D HN 0.174 nan 8.370 nan 0.000 0.512 225 K N -1.121 119.300 120.400 0.036 0.000 2.312 225 K HA 0.172 4.492 4.320 0.000 0.000 0.206 225 K C 2.159 178.781 176.600 0.037 0.000 1.121 225 K CA 0.048 56.362 56.287 0.045 0.000 0.923 225 K CB 0.247 32.785 32.500 0.064 0.000 1.162 225 K HN 0.074 nan 8.250 nan 0.000 0.478 226 I N 1.522 122.102 120.570 0.017 0.000 2.194 226 I HA -0.332 3.838 4.170 0.000 0.000 0.246 226 I C 1.661 177.778 176.117 -0.001 0.000 1.093 226 I CA 1.577 62.876 61.300 -0.002 0.000 1.355 226 I CB -0.291 37.680 38.000 -0.049 0.000 1.046 226 I HN 0.061 nan 8.210 nan 0.000 0.413 227 L N -0.815 120.409 121.223 0.001 0.000 2.541 227 L HA 0.160 4.500 4.340 0.000 0.000 0.187 227 L C 1.921 178.809 176.870 0.029 0.000 1.098 227 L CA 0.897 55.741 54.840 0.006 0.000 0.846 227 L CB -1.032 41.026 42.059 -0.002 0.000 1.151 227 L HN -0.059 nan 8.230 nan 0.000 0.492 228 N N -0.481 118.241 118.700 0.035 0.000 2.192 228 N HA -0.162 4.578 4.740 0.000 0.000 0.188 228 N C 1.123 176.678 175.510 0.075 0.000 1.013 228 N CA 2.074 55.155 53.050 0.051 0.000 0.863 228 N CB -0.100 38.414 38.487 0.045 0.000 0.990 228 N HN 0.394 nan 8.380 nan 0.000 0.430 229 T N -1.561 113.037 114.554 0.072 0.000 2.980 229 T HA 0.163 4.513 4.350 0.000 0.000 0.252 229 T C 0.252 175.003 174.700 0.085 0.000 0.962 229 T CA -0.327 61.832 62.100 0.099 0.000 0.932 229 T CB 0.698 69.614 68.868 0.080 0.000 1.188 229 T HN -0.044 nan 8.240 nan 0.000 0.500 230 K N 1.860 122.286 120.400 0.043 0.000 2.451 230 K HA 0.360 4.680 4.320 0.000 0.000 0.280 230 K C -0.749 175.818 176.600 -0.055 0.000 1.020 230 K CA 0.268 56.560 56.287 0.007 0.000 1.008 230 K CB 0.389 32.897 32.500 0.013 0.000 0.917 230 K HN 0.199 nan 8.250 nan 0.000 0.478 231 I N 1.467 121.969 120.570 -0.113 0.000 3.264 231 I HA 0.314 4.484 4.170 0.000 0.000 0.309 231 I C 0.727 176.731 176.117 -0.187 0.000 1.099 231 I CA -0.624 60.515 61.300 -0.267 0.000 0.989 231 I CB 1.625 39.358 38.000 -0.444 0.000 1.250 231 I HN 0.475 nan 8.210 nan 0.000 0.478 232 K N 0.397 120.663 120.400 -0.224 0.000 2.703 232 K HA 0.267 4.587 4.320 0.000 0.000 0.196 232 K C 0.933 177.454 176.600 -0.131 0.000 1.457 232 K CA 0.302 56.508 56.287 -0.136 0.000 1.115 232 K CB 0.611 33.053 32.500 -0.097 0.000 1.661 232 K HN 0.749 nan 8.250 nan 0.000 0.552 233 G N 2.586 111.286 108.800 -0.167 0.000 3.943 233 G HA2 0.267 4.227 3.960 0.000 0.000 0.275 233 G HA3 0.267 4.227 3.960 0.000 0.000 0.275 233 G C 0.050 174.884 174.900 -0.110 0.000 1.234 233 G CA -0.467 44.568 45.100 -0.107 0.000 1.522 233 G HN 0.076 nan 8.290 nan 0.000 0.636 234 I N 0.250 120.745 120.570 -0.125 0.000 3.184 234 I HA -0.164 4.006 4.170 0.000 0.000 0.333 234 I C 1.009 177.210 176.117 0.140 0.000 1.214 234 I CA 0.666 61.944 61.300 -0.036 0.000 1.465 234 I CB 0.202 38.207 38.000 0.009 0.000 1.308 234 I HN 0.186 nan 8.210 nan 0.000 0.525 235 K N 4.006 124.665 120.400 0.432 0.000 2.877 235 K HA 0.349 4.669 4.320 0.000 0.000 0.284 235 K C 0.835 177.553 176.600 0.197 0.000 2.569 235 K CA 0.453 56.925 56.287 0.309 0.000 1.382 235 K CB 0.172 32.816 32.500 0.240 0.000 2.864 235 K HN 0.704 nan 8.250 nan 0.000 0.376 236 G N 1.448 110.236 108.800 -0.020 0.000 2.977 236 G HA2 -0.034 3.926 3.960 0.000 0.000 0.211 236 G HA3 -0.034 3.926 3.960 0.000 0.000 0.211 236 G C 0.356 175.102 174.900 -0.257 0.000 0.994 236 G CA 0.241 45.142 45.100 -0.333 0.000 0.795 236 G HN 0.315 nan 8.290 nan 0.000 0.518 237 I N -1.382 119.130 120.570 -0.097 0.000 3.562 237 I HA 0.745 4.915 4.170 0.000 0.000 0.285 237 I C 1.364 177.465 176.117 -0.027 0.000 1.211 237 I CA -0.843 60.428 61.300 -0.048 0.000 0.887 237 I CB 0.662 38.665 38.000 0.005 0.000 1.581 237 I HN -0.073 nan 8.210 nan 0.000 0.735 238 K N -0.279 120.122 120.400 0.000 0.000 2.214 238 K HA 0.338 4.658 4.320 0.000 0.000 0.210 238 K C 0.415 177.041 176.600 0.043 0.000 1.036 238 K CA 0.109 56.408 56.287 0.020 0.000 0.958 238 K CB 0.324 32.827 32.500 0.004 0.000 0.973 238 K HN 0.491 nan 8.250 nan 0.000 0.466 239 R N -0.177 120.342 120.500 0.032 0.000 2.604 239 R HA 0.489 4.829 4.340 0.000 0.000 0.270 239 R C -2.116 174.199 176.300 0.025 0.000 1.052 239 R CA -0.449 55.669 56.100 0.030 0.000 0.902 239 R CB 2.183 32.496 30.300 0.023 0.000 1.233 239 R HN 0.210 nan 8.270 nan 0.000 0.455 240 A N 5.933 128.766 122.820 0.023 0.000 2.323 240 A HA 0.463 4.783 4.320 0.000 0.000 0.305 240 A C -0.630 176.961 177.584 0.011 0.000 1.275 240 A CA -0.710 51.339 52.037 0.019 0.000 0.804 240 A CB 0.507 19.520 19.000 0.021 0.000 1.152 240 A HN 0.470 nan 8.150 nan 0.000 0.487 241 I N 2.847 123.423 120.570 0.011 0.000 2.385 241 I HA 0.258 4.428 4.170 0.000 0.000 0.294 241 I C -0.118 176.003 176.117 0.005 0.000 0.988 241 I CA -0.541 60.763 61.300 0.006 0.000 1.265 241 I CB 1.492 39.498 38.000 0.010 0.000 1.388 241 I HN 0.248 nan 8.210 nan 0.000 0.480 242 V N 6.714 126.624 119.914 -0.006 0.000 2.334 242 V HA 0.232 4.352 4.120 0.000 0.000 0.267 242 V C 0.314 176.423 176.094 0.025 0.000 1.040 242 V CA -0.565 61.732 62.300 -0.005 0.000 0.866 242 V CB 0.618 32.403 31.823 -0.064 0.000 1.019 242 V HN 0.705 nan 8.190 nan 0.000 0.468 243 Q N 3.292 123.122 119.800 0.050 0.000 2.241 243 Q HA 0.431 4.772 4.340 0.000 0.000 0.254 243 Q C -0.672 175.395 176.000 0.112 0.000 0.917 243 Q CA -0.798 55.041 55.803 0.061 0.000 0.919 243 Q CB 1.857 30.613 28.738 0.030 0.000 1.237 243 Q HN 0.551 nan 8.270 nan 0.000 0.434 244 K N 2.758 123.227 120.400 0.115 0.000 2.262 244 K HA 0.149 4.469 4.320 0.000 0.000 0.282 244 K C 0.165 176.775 176.600 0.017 0.000 1.066 244 K CA -0.031 56.318 56.287 0.104 0.000 0.901 244 K CB 0.724 33.309 32.500 0.142 0.000 1.089 244 K HN 0.608 nan 8.250 nan 0.000 0.476 245 K N 0.323 120.702 120.400 -0.035 0.000 2.163 245 K HA 0.042 4.362 4.320 0.000 0.000 0.139 245 K C 0.464 176.989 176.600 -0.126 0.000 2.374 245 K CA -0.044 56.185 56.287 -0.097 0.000 1.245 245 K CB -0.307 32.059 32.500 -0.224 0.000 2.645 245 K HN 0.577 nan 8.250 nan 0.000 0.442 246 G N 2.562 111.301 108.800 -0.101 0.000 2.326 246 G HA2 -0.178 3.782 3.960 0.000 0.000 0.286 246 G HA3 -0.178 3.782 3.960 0.000 0.000 0.286 246 G C 0.143 174.983 174.900 -0.099 0.000 1.096 246 G CA 1.113 46.165 45.100 -0.080 0.000 1.003 246 G HN 0.681 nan 8.290 nan 0.000 0.503 247 D N -1.419 118.908 120.400 -0.123 0.000 2.154 247 D HA -0.159 4.481 4.640 0.000 0.000 0.165 247 D C 0.418 176.614 176.300 -0.173 0.000 1.405 247 D CA 2.506 56.445 54.000 -0.101 0.000 1.308 247 D CB -0.932 39.856 40.800 -0.019 0.000 1.265 247 D HN 0.886 nan 8.370 nan 0.000 0.498 248 E N -0.635 119.400 120.200 -0.276 0.000 2.272 248 E HA 0.378 4.728 4.350 0.000 0.000 0.269 248 E C -0.819 175.561 176.600 -0.368 0.000 0.877 248 E CA -0.698 55.467 56.400 -0.392 0.000 0.755 248 E CB 1.459 30.945 29.700 -0.357 0.000 1.192 248 E HN 0.127 nan 8.360 nan 0.000 0.422 249 Y N 2.165 122.369 120.300 -0.160 0.000 2.425 249 Y HA 0.219 4.769 4.550 0.000 0.000 0.331 249 Y C 0.409 176.206 175.900 -0.171 0.000 1.157 249 Y CA 0.024 58.050 58.100 -0.123 0.000 1.372 249 Y CB 0.458 38.878 38.460 -0.068 0.000 1.253 249 Y HN 0.269 nan 8.280 nan 0.000 0.536 250 I N 4.114 124.698 120.570 0.023 0.000 2.828 250 I HA 0.435 4.605 4.170 0.000 0.000 0.302 250 I C -0.917 175.197 176.117 -0.006 0.000 1.101 250 I CA -0.874 60.373 61.300 -0.089 0.000 1.031 250 I CB 2.371 40.243 38.000 -0.214 0.000 1.231 250 I HN 0.368 nan 8.210 nan 0.000 0.427 251 I N 5.439 126.011 120.570 0.005 0.000 2.389 251 I HA 0.406 4.577 4.170 0.000 0.000 0.288 251 I C -0.951 175.186 176.117 0.035 0.000 0.999 251 I CA -0.513 60.801 61.300 0.023 0.000 1.129 251 I CB 1.411 39.428 38.000 0.027 0.000 1.288 251 I HN 0.236 nan 8.210 nan 0.000 0.444 252 L N 5.932 127.172 121.223 0.028 0.000 2.319 252 L HA 0.559 4.899 4.340 0.000 0.000 0.281 252 L C 0.265 177.150 176.870 0.025 0.000 1.005 252 L CA -0.578 54.281 54.840 0.031 0.000 0.828 252 L CB 1.439 43.514 42.059 0.027 0.000 1.227 252 L HN 0.587 nan 8.230 nan 0.000 0.415 253 T N -3.101 111.468 114.554 0.025 0.000 2.929 253 T HA 0.317 4.667 4.350 0.000 0.000 0.284 253 T C 0.308 175.017 174.700 0.014 0.000 1.014 253 T CA -0.746 61.367 62.100 0.021 0.000 1.051 253 T CB 2.011 70.893 68.868 0.023 0.000 1.028 253 T HN 0.441 nan 8.240 nan 0.000 0.485 254 D N 1.452 121.859 120.400 0.011 0.000 2.349 254 D HA 0.209 4.849 4.640 0.000 0.000 0.215 254 D C 1.154 177.453 176.300 -0.002 0.000 1.016 254 D CA 0.360 54.363 54.000 0.005 0.000 0.870 254 D CB 0.010 40.814 40.800 0.006 0.000 0.917 254 D HN 0.789 nan 8.370 nan 0.000 0.524 255 G N -0.268 108.530 108.800 -0.003 0.000 2.601 255 G HA2 0.523 4.483 3.960 0.000 0.000 0.317 255 G HA3 0.523 4.483 3.960 0.000 0.000 0.317 255 G C -0.683 174.209 174.900 -0.012 0.000 1.246 255 G CA -0.464 44.627 45.100 -0.015 0.000 1.012 255 G HN 0.088 nan 8.290 nan 0.000 0.494 256 S N -1.449 114.238 115.700 -0.021 0.000 2.547 256 S HA 0.624 5.094 4.470 0.000 0.000 0.281 256 S C -0.888 173.701 174.600 -0.018 0.000 1.118 256 S CA -0.944 57.247 58.200 -0.016 0.000 0.947 256 S CB 1.772 64.961 63.200 -0.019 0.000 1.053 256 S HN 0.812 nan 8.310 nan 0.000 0.482 257 N N 2.472 121.169 118.700 -0.006 0.000 3.153 257 N HA 0.077 4.817 4.740 0.000 0.000 0.208 257 N C -0.223 175.297 175.510 0.018 0.000 1.462 257 N CA -0.295 52.755 53.050 0.001 0.000 0.754 257 N CB 0.595 39.081 38.487 -0.002 0.000 1.558 257 N HN 0.477 nan 8.380 nan 0.000 0.605 258 L N 1.834 123.069 121.223 0.020 0.000 2.017 258 L HA -0.007 4.333 4.340 0.000 0.000 0.208 258 L C 2.111 179.019 176.870 0.063 0.000 1.073 258 L CA 2.038 56.903 54.840 0.041 0.000 0.745 258 L CB -0.545 41.537 42.059 0.039 0.000 0.894 258 L HN 0.471 nan 8.230 nan 0.000 0.432 259 S N -0.416 115.316 115.700 0.053 0.000 2.353 259 S HA -0.175 4.295 4.470 0.000 0.000 0.222 259 S C 1.941 176.569 174.600 0.048 0.000 1.035 259 S CA 1.299 59.529 58.200 0.052 0.000 1.025 259 S CB -1.230 61.993 63.200 0.038 0.000 0.902 259 S HN 0.641 nan 8.310 nan 0.000 0.440 260 G N 1.174 109.999 108.800 0.041 0.000 2.402 260 G HA2 -0.115 3.845 3.960 0.000 0.000 0.216 260 G HA3 -0.115 3.845 3.960 0.000 0.000 0.216 260 G C 1.470 176.399 174.900 0.048 0.000 1.162 260 G CA 0.793 45.919 45.100 0.043 0.000 0.777 260 G HN 0.404 nan 8.290 nan 0.000 0.539 261 V N 1.283 121.227 119.914 0.049 0.000 2.332 261 V HA -0.164 3.956 4.120 0.000 0.000 0.248 261 V C 2.851 178.981 176.094 0.060 0.000 1.055 261 V CA 1.529 63.861 62.300 0.053 0.000 1.038 261 V CB -0.439 31.415 31.823 0.052 0.000 0.651 261 V HN 0.373 nan 8.190 nan 0.000 0.450 262 L N 0.918 122.182 121.223 0.069 0.000 2.447 262 L HA -0.099 4.242 4.340 0.000 0.000 0.225 262 L C 1.614 178.516 176.870 0.053 0.000 1.148 262 L CA 1.399 56.283 54.840 0.073 0.000 0.808 262 L CB -0.596 41.513 42.059 0.083 0.000 0.928 262 L HN 0.498 nan 8.230 nan 0.000 0.448 263 S N -1.883 113.844 115.700 0.045 0.000 2.526 263 S HA 0.404 4.874 4.470 0.000 0.000 0.245 263 S C -0.061 174.557 174.600 0.029 0.000 1.103 263 S CA -0.697 57.523 58.200 0.034 0.000 1.095 263 S CB -0.089 63.129 63.200 0.030 0.000 0.826 263 S HN -0.040 nan 8.310 nan 0.000 0.468 264 V N 1.330 121.263 119.914 0.033 0.000 2.581 264 V HA 0.455 4.575 4.120 0.000 0.000 0.303 264 V C -0.289 175.816 176.094 0.018 0.000 1.041 264 V CA -1.102 61.212 62.300 0.023 0.000 0.907 264 V CB 1.659 33.498 31.823 0.027 0.000 0.994 264 V HN 0.249 nan 8.190 nan 0.000 0.442 265 K N 2.624 123.022 120.400 -0.003 0.000 2.412 265 K HA 0.489 4.809 4.320 0.000 0.000 0.284 265 K C 1.043 177.625 176.600 -0.029 0.000 1.046 265 K CA 0.960 57.234 56.287 -0.022 0.000 0.999 265 K CB 0.103 32.570 32.500 -0.056 0.000 0.941 265 K HN 1.118 nan 8.250 nan 0.000 0.474 266 G N 1.072 109.878 108.800 0.011 0.000 2.175 266 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 266 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 266 G C -0.052 174.919 174.900 0.118 0.000 0.982 266 G CA -0.115 45.028 45.100 0.072 0.000 0.641 266 G HN 0.418 nan 8.290 nan 0.000 0.527 267 V N 1.681 121.648 119.914 0.088 0.000 2.455 267 V HA 0.347 4.467 4.120 0.000 0.000 0.273 267 V C 0.564 176.727 176.094 0.114 0.000 1.045 267 V CA -0.287 62.074 62.300 0.101 0.000 0.976 267 V CB 1.543 33.416 31.823 0.083 0.000 0.993 267 V HN 0.348 nan 8.190 nan 0.000 0.475 268 D N 4.903 125.385 120.400 0.137 0.000 2.348 268 D HA 0.083 4.723 4.640 0.000 0.000 0.259 268 D C 1.062 177.431 176.300 0.114 0.000 1.296 268 D CA -0.217 53.861 54.000 0.129 0.000 0.931 268 D CB 0.663 41.562 40.800 0.164 0.000 1.067 268 D HN 0.321 nan 8.370 nan 0.000 0.503 269 I N 3.001 123.633 120.570 0.104 0.000 2.546 269 I HA -0.139 4.031 4.170 0.000 0.000 0.255 269 I C 2.155 178.366 176.117 0.157 0.000 1.163 269 I CA 0.507 61.885 61.300 0.131 0.000 1.457 269 I CB -1.346 36.707 38.000 0.090 0.000 1.092 269 I HN 0.407 nan 8.210 nan 0.000 0.434 270 A N 0.852 123.728 122.820 0.094 0.000 2.121 270 A HA -0.109 4.211 4.320 0.000 0.000 0.218 270 A C 1.802 179.407 177.584 0.034 0.000 1.154 270 A CA 1.132 53.215 52.037 0.076 0.000 0.679 270 A CB -0.283 18.741 19.000 0.041 0.000 0.795 270 A HN 0.437 nan 8.150 nan 0.000 0.458 271 K N -0.594 119.788 120.400 -0.031 0.000 2.644 271 K HA 0.282 4.602 4.320 0.000 0.000 0.198 271 K C -0.746 175.699 176.600 -0.259 0.000 1.113 271 K CA -0.261 55.883 56.287 -0.238 0.000 1.073 271 K CB 1.401 33.605 32.500 -0.494 0.000 0.811 271 K HN 0.141 nan 8.250 nan 0.000 0.508 272 V N 2.072 121.942 119.914 -0.074 0.000 2.673 272 V HA -0.013 4.107 4.120 0.000 0.000 0.303 272 V C 0.283 176.280 176.094 -0.161 0.000 1.046 272 V CA 0.462 62.726 62.300 -0.061 0.000 1.126 272 V CB 0.698 32.528 31.823 0.012 0.000 0.934 272 V HN 0.266 nan 8.190 nan 0.000 0.487 273 E N 2.277 122.416 120.200 -0.102 0.000 2.224 273 E HA 0.605 4.955 4.350 0.000 0.000 0.265 273 E C -1.141 175.414 176.600 -0.075 0.000 0.878 273 E CA -0.450 55.884 56.400 -0.110 0.000 0.759 273 E CB 1.820 31.480 29.700 -0.066 0.000 1.164 273 E HN 0.815 nan 8.360 nan 0.000 0.414 274 T N 2.398 116.889 114.554 -0.104 0.000 2.916 274 T HA 0.131 4.481 4.350 0.000 0.000 0.298 274 T C 0.385 175.045 174.700 -0.068 0.000 1.031 274 T CA -0.993 61.062 62.100 -0.074 0.000 0.993 274 T CB 1.015 69.832 68.868 -0.085 0.000 1.045 274 T HN 0.557 nan 8.240 nan 0.000 0.454 275 N N 1.126 119.801 118.700 -0.042 0.000 2.383 275 N HA -0.017 4.723 4.740 0.000 0.000 0.192 275 N C -0.067 175.423 175.510 -0.034 0.000 1.141 275 N CA -0.066 52.963 53.050 -0.035 0.000 0.851 275 N CB -0.097 38.378 38.487 -0.021 0.000 0.976 275 N HN 0.327 nan 8.380 nan 0.000 0.465 276 N N 1.105 119.782 118.700 -0.039 0.000 2.645 276 N HA 0.209 4.949 4.740 0.000 0.000 0.233 276 N C -0.593 174.895 175.510 -0.036 0.000 1.058 276 N CA -0.617 52.413 53.050 -0.033 0.000 0.942 276 N CB -0.021 38.449 38.487 -0.028 0.000 1.210 276 N HN 0.119 nan 8.380 nan 0.000 0.512 277 I N 1.049 121.601 120.570 -0.029 0.000 3.381 277 I HA 0.123 4.293 4.170 0.000 0.000 0.275 277 I C 1.709 177.819 176.117 -0.012 0.000 1.252 277 I CA -0.196 61.091 61.300 -0.021 0.000 1.292 277 I CB 0.282 38.275 38.000 -0.013 0.000 1.396 277 I HN 0.417 nan 8.210 nan 0.000 0.637 278 R N 0.519 121.019 120.500 -0.001 0.000 3.953 278 R HA -0.238 4.102 4.340 0.000 0.000 0.340 278 R C 0.735 177.039 176.300 0.006 0.000 1.195 278 R CA 1.695 57.798 56.100 0.006 0.000 0.929 278 R CB -1.192 29.107 30.300 -0.002 0.000 1.402 278 R HN 0.970 nan 8.270 nan 0.000 0.540 279 E N -1.471 118.731 120.200 0.004 0.000 2.684 279 E HA 0.143 4.493 4.350 0.000 0.000 0.204 279 E C 1.692 178.304 176.600 0.020 0.000 0.900 279 E CA -0.016 56.390 56.400 0.011 0.000 1.481 279 E CB 0.134 29.833 29.700 -0.002 0.000 1.468 279 E HN 0.095 nan 8.360 nan 0.000 0.778 280 I N 2.463 123.023 120.570 -0.016 0.000 2.248 280 I HA -0.275 3.895 4.170 0.000 0.000 0.248 280 I C 2.380 178.528 176.117 0.052 0.000 1.107 280 I CA 1.629 62.908 61.300 -0.035 0.000 1.373 280 I CB -1.076 36.870 38.000 -0.091 0.000 1.055 280 I HN 0.361 nan 8.210 nan 0.000 0.418 281 E N 1.297 121.521 120.200 0.040 0.000 2.038 281 E HA -0.256 4.094 4.350 0.000 0.000 0.195 281 E C 2.036 178.678 176.600 0.071 0.000 1.000 281 E CA 1.658 58.090 56.400 0.054 0.000 0.803 281 E CB 0.033 29.755 29.700 0.037 0.000 0.750 281 E HN 0.538 nan 8.360 nan 0.000 0.448 282 E N -0.423 119.815 120.200 0.064 0.000 2.085 282 E HA -0.177 4.173 4.350 0.000 0.000 0.194 282 E C 2.102 178.753 176.600 0.085 0.000 0.994 282 E CA 1.632 58.070 56.400 0.063 0.000 0.801 282 E CB 0.218 29.948 29.700 0.051 0.000 0.743 282 E HN 0.182 nan 8.360 nan 0.000 0.453 283 V N -0.673 119.328 119.914 0.144 0.000 2.581 283 V HA -0.041 4.080 4.120 0.000 0.000 0.240 283 V C 1.375 177.586 176.094 0.194 0.000 1.054 283 V CA 0.918 63.329 62.300 0.185 0.000 1.076 283 V CB -0.133 31.862 31.823 0.287 0.000 0.748 283 V HN 0.137 nan 8.190 nan 0.000 0.474 284 F N 0.781 120.731 119.950 -0.001 0.000 2.746 284 F HA 0.589 5.116 4.527 0.000 0.000 0.297 284 F C 1.268 177.066 175.800 -0.002 0.000 1.113 284 F CA 0.510 58.508 58.000 -0.003 0.000 1.367 284 F CB 0.290 39.286 39.000 -0.007 0.000 1.111 284 F HN 0.303 nan 8.300 nan 0.000 0.590 285 G N -0.139 108.752 108.800 0.153 0.000 2.423 285 G HA2 -0.094 3.866 3.960 0.000 0.000 0.684 285 G HA3 -0.094 3.866 3.960 0.000 0.000 0.684 285 G C 0.306 175.248 174.900 0.070 0.000 1.309 285 G CA -0.531 44.618 45.100 0.081 0.000 0.950 285 G HN -0.163 nan 8.290 nan 0.000 0.587 286 I N 0.340 120.938 120.570 0.046 0.000 2.252 286 I HA -0.039 4.131 4.170 0.000 0.000 0.245 286 I C 2.557 178.696 176.117 0.036 0.000 1.102 286 I CA 1.680 63.003 61.300 0.037 0.000 1.385 286 I CB -1.014 37.002 38.000 0.027 0.000 1.064 286 I HN 0.630 nan 8.210 nan 0.000 0.414 287 E N 1.057 121.279 120.200 0.037 0.000 2.072 287 E HA -0.105 4.245 4.350 0.000 0.000 0.191 287 E C 2.333 178.957 176.600 0.039 0.000 0.985 287 E CA 1.378 57.798 56.400 0.033 0.000 0.801 287 E CB -0.028 29.689 29.700 0.029 0.000 0.750 287 E HN 0.432 nan 8.360 nan 0.000 0.452 288 A N 1.369 124.225 122.820 0.061 0.000 1.933 288 A HA -0.084 4.236 4.320 0.000 0.000 0.218 288 A C 2.394 179.996 177.584 0.031 0.000 1.175 288 A CA 1.866 53.942 52.037 0.065 0.000 0.628 288 A CB -0.482 18.601 19.000 0.139 0.000 0.814 288 A HN 0.261 nan 8.150 nan 0.000 0.444 289 A N -0.384 122.457 122.820 0.036 0.000 1.972 289 A HA -0.169 4.151 4.320 0.000 0.000 0.219 289 A C 2.246 179.837 177.584 0.012 0.000 1.169 289 A CA 1.630 53.678 52.037 0.019 0.000 0.635 289 A CB -0.496 18.521 19.000 0.028 0.000 0.810 289 A HN 0.548 nan 8.150 nan 0.000 0.446 290 R N -0.615 119.894 120.500 0.016 0.000 2.075 290 R HA -0.126 4.214 4.340 0.000 0.000 0.232 290 R C 2.039 178.342 176.300 0.006 0.000 1.126 290 R CA 1.521 57.628 56.100 0.012 0.000 0.963 290 R CB -0.223 30.085 30.300 0.013 0.000 0.858 290 R HN 0.501 nan 8.270 nan 0.000 0.435 291 E N 0.656 120.859 120.200 0.005 0.000 2.152 291 E HA -0.143 4.207 4.350 0.000 0.000 0.192 291 E C 1.880 178.473 176.600 -0.012 0.000 0.983 291 E CA 0.533 56.933 56.400 -0.001 0.000 0.818 291 E CB -0.022 29.680 29.700 0.003 0.000 0.758 291 E HN 0.341 nan 8.360 nan 0.000 0.467 292 I N 1.221 121.779 120.570 -0.020 0.000 2.439 292 I HA -0.202 3.968 4.170 0.000 0.000 0.251 292 I C 1.987 178.091 176.117 -0.021 0.000 1.139 292 I CA 0.570 61.851 61.300 -0.033 0.000 1.438 292 I CB -0.273 37.693 38.000 -0.057 0.000 1.085 292 I HN 0.049 nan 8.210 nan 0.000 0.427 293 I N 0.941 121.505 120.570 -0.010 0.000 2.179 293 I HA -0.316 3.854 4.170 0.000 0.000 0.242 293 I C 2.594 178.710 176.117 -0.001 0.000 1.088 293 I CA 1.579 62.877 61.300 -0.003 0.000 1.357 293 I CB -0.716 37.287 38.000 0.004 0.000 1.051 293 I HN 0.168 nan 8.210 nan 0.000 0.409 294 I N 0.510 121.080 120.570 -0.001 0.000 2.127 294 I HA -0.312 3.858 4.170 0.000 0.000 0.241 294 I C 2.794 178.910 176.117 -0.002 0.000 1.075 294 I CA 1.446 62.746 61.300 0.001 0.000 1.334 294 I CB -0.438 37.561 38.000 -0.001 0.000 1.040 294 I HN 0.100 nan 8.210 nan 0.000 0.405 295 R N 0.554 121.049 120.500 -0.008 0.000 2.120 295 R HA -0.205 4.135 4.340 0.000 0.000 0.234 295 R C 2.100 178.394 176.300 -0.009 0.000 1.123 295 R CA 1.377 57.471 56.100 -0.011 0.000 0.975 295 R CB -0.091 30.197 30.300 -0.020 0.000 0.866 295 R HN 0.242 nan 8.270 nan 0.000 0.446 296 E N -0.536 119.659 120.200 -0.009 0.000 2.318 296 E HA 0.020 4.370 4.350 0.000 0.000 0.193 296 E C 1.413 178.013 176.600 -0.001 0.000 0.998 296 E CA 0.603 56.998 56.400 -0.008 0.000 0.859 296 E CB 0.162 29.854 29.700 -0.012 0.000 0.812 296 E HN 0.230 nan 8.360 nan 0.000 0.492 297 I N 0.051 120.623 120.570 0.003 0.000 2.277 297 I HA -0.133 4.037 4.170 0.000 0.000 0.243 297 I C 2.006 178.130 176.117 0.011 0.000 1.094 297 I CA 0.800 62.105 61.300 0.009 0.000 1.393 297 I CB -1.082 36.927 38.000 0.015 0.000 1.078 297 I HN 0.044 nan 8.210 nan 0.000 0.417 298 S N 0.975 116.680 115.700 0.010 0.000 2.359 298 S HA -0.232 4.238 4.470 0.000 0.000 0.224 298 S C 2.026 176.631 174.600 0.008 0.000 1.035 298 S CA 1.511 59.717 58.200 0.010 0.000 1.018 298 S CB -0.313 62.891 63.200 0.006 0.000 0.876 298 S HN 0.362 nan 8.310 nan 0.000 0.448 299 K N 0.893 121.296 120.400 0.005 0.000 2.103 299 K HA -0.076 4.244 4.320 0.000 0.000 0.207 299 K C 1.963 178.566 176.600 0.006 0.000 1.048 299 K CA 1.033 57.322 56.287 0.004 0.000 0.930 299 K CB -0.232 32.268 32.500 0.001 0.000 0.716 299 K HN 0.147 nan 8.250 nan 0.000 0.444 300 V N 1.336 121.254 119.914 0.006 0.000 2.261 300 V HA -0.272 3.848 4.120 0.000 0.000 0.246 300 V C 2.207 178.307 176.094 0.009 0.000 1.047 300 V CA 1.743 64.047 62.300 0.007 0.000 1.015 300 V CB -0.309 31.518 31.823 0.007 0.000 0.642 300 V HN 0.271 nan 8.190 nan 0.000 0.446 301 L N 0.103 121.334 121.223 0.012 0.000 2.046 301 L HA -0.121 4.219 4.340 0.000 0.000 0.208 301 L C 2.680 179.557 176.870 0.013 0.000 1.077 301 L CA 1.873 56.721 54.840 0.014 0.000 0.747 301 L CB -1.060 41.010 42.059 0.019 0.000 0.896 301 L HN 0.304 nan 8.230 nan 0.000 0.432 302 A N -0.116 122.711 122.820 0.012 0.000 1.869 302 A HA -0.325 3.995 4.320 0.000 0.000 0.218 302 A C 2.294 179.884 177.584 0.009 0.000 1.203 302 A CA 2.417 54.461 52.037 0.010 0.000 0.638 302 A CB -0.698 18.307 19.000 0.009 0.000 0.831 302 A HN 0.461 nan 8.150 nan 0.000 0.450 303 E N -1.096 119.109 120.200 0.008 0.000 2.435 303 E HA -0.020 4.330 4.350 0.000 0.000 0.195 303 E C 1.782 178.387 176.600 0.008 0.000 1.029 303 E CA 0.129 56.534 56.400 0.008 0.000 0.865 303 E CB 0.060 29.764 29.700 0.007 0.000 0.833 303 E HN 0.544 nan 8.360 nan 0.000 0.510 304 Q N -0.069 119.736 119.800 0.008 0.000 2.444 304 Q HA 0.092 4.432 4.340 0.000 0.000 0.206 304 Q C 0.644 176.649 176.000 0.008 0.000 0.948 304 Q CA 0.579 56.387 55.803 0.008 0.000 0.946 304 Q CB 0.578 29.321 28.738 0.008 0.000 1.027 304 Q HN 0.347 nan 8.270 nan 0.000 0.513 305 G N 1.575 110.380 108.800 0.009 0.000 2.806 305 G HA2 -0.280 3.680 3.960 0.000 0.000 0.236 305 G HA3 -0.280 3.680 3.960 0.000 0.000 0.236 305 G C -0.255 174.652 174.900 0.011 0.000 1.387 305 G CA -0.160 44.945 45.100 0.009 0.000 0.884 305 G HN 0.654 nan 8.290 nan 0.000 0.560 306 L N -1.456 119.773 121.223 0.011 0.000 3.092 306 L HA -0.115 4.225 4.340 0.000 0.000 0.617 306 L C -0.457 176.423 176.870 0.017 0.000 1.006 306 L CA 1.036 55.884 54.840 0.013 0.000 1.302 306 L CB -0.636 41.429 42.059 0.011 0.000 1.573 306 L HN 0.910 nan 8.230 nan 0.000 0.771 307 D N 3.112 123.525 120.400 0.021 0.000 2.175 307 D HA 0.480 5.120 4.640 0.000 0.000 0.248 307 D C -0.414 175.910 176.300 0.040 0.000 1.047 307 D CA -0.084 53.932 54.000 0.027 0.000 0.883 307 D CB 2.347 43.160 40.800 0.022 0.000 1.180 307 D HN 0.357 nan 8.370 nan 0.000 0.438 308 V N 2.591 122.538 119.914 0.054 0.000 2.532 308 V HA 0.119 4.239 4.120 0.000 0.000 0.295 308 V C -0.334 175.820 176.094 0.100 0.000 1.041 308 V CA -0.626 61.734 62.300 0.099 0.000 0.926 308 V CB 1.879 33.769 31.823 0.111 0.000 0.992 308 V HN 0.508 nan 8.190 nan 0.000 0.457 309 D N 5.529 126.000 120.400 0.119 0.000 2.458 309 D HA 0.015 4.655 4.640 0.000 0.000 0.243 309 D C 1.211 177.463 176.300 -0.080 0.000 1.146 309 D CA 0.196 54.188 54.000 -0.013 0.000 0.877 309 D CB 0.860 41.603 40.800 -0.095 0.000 1.176 309 D HN 0.541 nan 8.370 nan 0.000 0.461 310 M N 3.133 122.695 119.600 -0.064 0.000 2.153 310 M HA -0.274 4.206 4.480 0.000 0.000 0.253 310 M C 1.830 178.068 176.300 -0.103 0.000 1.081 310 M CA 1.616 56.881 55.300 -0.059 0.000 1.076 310 M CB -0.543 32.029 32.600 -0.047 0.000 1.350 310 M HN 0.467 nan 8.290 nan 0.000 0.401 311 R N -0.680 119.690 120.500 -0.216 0.000 2.105 311 R HA -0.148 4.192 4.340 0.000 0.000 0.239 311 R C 1.850 178.032 176.300 -0.198 0.000 1.135 311 R CA 1.898 57.853 56.100 -0.242 0.000 0.967 311 R CB -0.655 29.448 30.300 -0.328 0.000 0.861 311 R HN 0.606 nan 8.270 nan 0.000 0.442 312 H N -1.250 117.820 119.070 -0.000 0.000 2.363 312 H HA 0.038 4.594 4.556 0.000 0.000 0.301 312 H C 1.816 177.143 175.328 -0.001 0.000 1.074 312 H CA 1.440 57.488 56.048 -0.001 0.000 1.354 312 H CB -0.073 29.688 29.762 -0.001 0.000 1.397 312 H HN 0.126 nan 8.280 nan 0.000 0.516 313 I N 0.794 121.426 120.570 0.103 0.000 2.567 313 I HA -0.213 3.957 4.170 0.000 0.000 0.257 313 I C 1.773 177.907 176.117 0.029 0.000 1.184 313 I CA 0.783 62.117 61.300 0.057 0.000 1.451 313 I CB -0.187 37.837 38.000 0.040 0.000 1.089 313 I HN 0.244 nan 8.210 nan 0.000 0.441 314 L N 0.013 121.243 121.223 0.013 0.000 2.005 314 L HA -0.212 4.128 4.340 0.000 0.000 0.207 314 L C 2.567 179.446 176.870 0.015 0.000 1.072 314 L CA 1.388 56.230 54.840 0.005 0.000 0.744 314 L CB -0.553 41.499 42.059 -0.012 0.000 0.895 314 L HN 0.314 nan 8.230 nan 0.000 0.433 315 L N -0.359 120.880 121.223 0.027 0.000 2.046 315 L HA -0.203 4.137 4.340 0.000 0.000 0.208 315 L C 2.526 179.412 176.870 0.027 0.000 1.077 315 L CA 1.196 56.054 54.840 0.030 0.000 0.747 315 L CB -0.039 42.050 42.059 0.050 0.000 0.896 315 L HN 0.078 nan 8.230 nan 0.000 0.432 316 V N 0.143 120.079 119.914 0.036 0.000 2.261 316 V HA -0.271 3.849 4.120 0.000 0.000 0.246 316 V C 2.699 178.803 176.094 0.017 0.000 1.047 316 V CA 1.798 64.113 62.300 0.025 0.000 1.015 316 V CB -0.905 30.936 31.823 0.030 0.000 0.642 316 V HN 0.560 nan 8.190 nan 0.000 0.446 317 A N -1.258 121.573 122.820 0.018 0.000 2.121 317 A HA -0.210 4.110 4.320 0.000 0.000 0.218 317 A C 2.040 179.631 177.584 0.012 0.000 1.154 317 A CA 1.626 53.671 52.037 0.014 0.000 0.679 317 A CB -0.402 18.605 19.000 0.012 0.000 0.795 317 A HN 0.576 nan 8.150 nan 0.000 0.458 318 D N -0.586 119.820 120.400 0.010 0.000 2.216 318 D HA -0.020 4.620 4.640 0.000 0.000 0.208 318 D C 2.007 178.310 176.300 0.005 0.000 0.960 318 D CA 1.083 55.088 54.000 0.008 0.000 0.861 318 D CB 0.339 41.143 40.800 0.006 0.000 0.985 318 D HN 0.223 nan 8.370 nan 0.000 0.493 319 V N 1.648 121.565 119.914 0.004 0.000 2.261 319 V HA -0.264 3.856 4.120 0.000 0.000 0.246 319 V C 2.612 178.705 176.094 -0.001 0.000 1.047 319 V CA 1.413 63.711 62.300 -0.002 0.000 1.015 319 V CB -0.575 31.244 31.823 -0.008 0.000 0.642 319 V HN 0.210 nan 8.190 nan 0.000 0.446 320 M N 1.026 120.629 119.600 0.005 0.000 2.279 320 M HA -0.105 4.375 4.480 0.000 0.000 0.264 320 M C 1.948 178.258 176.300 0.016 0.000 1.062 320 M CA 2.022 57.330 55.300 0.013 0.000 1.099 320 M CB -0.880 31.734 32.600 0.022 0.000 1.394 320 M HN 0.626 nan 8.290 nan 0.000 0.426 321 T N -2.286 112.276 114.554 0.013 0.000 3.086 321 T HA 0.147 4.497 4.350 0.000 0.000 0.250 321 T C 0.745 175.452 174.700 0.011 0.000 1.074 321 T CA -0.477 61.632 62.100 0.015 0.000 0.988 321 T CB -0.011 68.866 68.868 0.016 0.000 0.988 321 T HN 0.346 nan 8.240 nan 0.000 0.530 322 R N 1.608 122.111 120.500 0.006 0.000 2.539 322 R HA 0.275 4.615 4.340 0.000 0.000 0.275 322 R C -0.692 175.608 176.300 0.000 0.000 1.077 322 R CA 0.572 56.673 56.100 0.002 0.000 1.097 322 R CB -0.289 30.010 30.300 -0.002 0.000 1.018 322 R HN 0.226 nan 8.270 nan 0.000 0.483 323 T N 2.639 117.193 114.554 0.000 0.000 4.081 323 T HA -0.129 4.221 4.350 0.000 0.000 0.364 323 T C 0.871 175.574 174.700 0.006 0.000 0.757 323 T CA 0.642 62.741 62.100 -0.001 0.000 2.003 323 T CB -1.811 67.051 68.868 -0.010 0.000 1.820 323 T HN 1.191 nan 8.240 nan 0.000 0.875 324 G N 0.315 109.121 108.800 0.010 0.000 3.609 324 G HA2 -0.419 3.541 3.960 0.000 0.000 0.370 324 G HA3 -0.419 3.541 3.960 0.000 0.000 0.370 324 G C 0.657 175.570 174.900 0.023 0.000 1.603 324 G CA 0.696 45.805 45.100 0.016 0.000 1.576 324 G HN 1.671 nan 8.290 nan 0.000 0.800 325 V N 1.631 121.561 119.914 0.026 0.000 2.681 325 V HA 0.226 4.346 4.120 0.000 0.000 0.306 325 V C 1.412 177.533 176.094 0.046 0.000 1.077 325 V CA 0.494 62.818 62.300 0.040 0.000 1.224 325 V CB 1.247 33.099 31.823 0.049 0.000 0.879 325 V HN 0.940 nan 8.190 nan 0.000 0.494 326 V N 7.821 127.767 119.914 0.053 0.000 2.390 326 V HA 0.209 4.329 4.120 0.000 0.000 0.260 326 V C 0.944 177.098 176.094 0.100 0.000 1.043 326 V CA -0.339 61.996 62.300 0.057 0.000 1.047 326 V CB -0.194 31.654 31.823 0.042 0.000 1.066 326 V HN 0.979 nan 8.190 nan 0.000 0.481 327 R N 4.662 125.222 120.500 0.100 0.000 2.532 327 R HA 0.438 4.778 4.340 0.000 0.000 0.272 327 R C -0.060 176.353 176.300 0.187 0.000 1.032 327 R CA -0.741 55.462 56.100 0.171 0.000 1.089 327 R CB 1.142 31.449 30.300 0.011 0.000 1.098 327 R HN 0.739 nan 8.270 nan 0.000 0.526 328 Q N 0.689 120.714 119.800 0.376 0.000 2.421 328 Q HA -0.013 4.327 4.340 0.000 0.000 0.255 328 Q C 0.733 176.816 176.000 0.138 0.000 1.013 328 Q CA -0.282 55.681 55.803 0.267 0.000 0.895 328 Q CB 0.946 29.920 28.738 0.393 0.000 1.271 328 Q HN 0.718 nan 8.270 nan 0.000 0.460 329 I N 2.434 123.054 120.570 0.084 0.000 2.315 329 I HA -0.040 4.130 4.170 0.000 0.000 0.248 329 I C 1.021 177.142 176.117 0.007 0.000 1.117 329 I CA 1.757 63.075 61.300 0.030 0.000 1.404 329 I CB -0.456 37.558 38.000 0.024 0.000 1.071 329 I HN 0.736 nan 8.210 nan 0.000 0.419 330 G N -0.227 108.627 108.800 0.090 0.000 2.829 330 G HA2 0.116 4.076 3.960 0.000 0.000 0.173 330 G HA3 0.116 4.076 3.960 0.000 0.000 0.173 330 G C 0.794 175.800 174.900 0.178 0.000 1.476 330 G CA -0.087 45.108 45.100 0.159 0.000 1.072 330 G HN 0.254 nan 8.290 nan 0.000 0.577 331 R N 0.311 121.014 120.500 0.339 0.000 2.339 331 R HA -0.035 4.305 4.340 0.000 0.000 0.199 331 R C 1.487 177.916 176.300 0.216 0.000 1.018 331 R CA 1.063 57.356 56.100 0.321 0.000 1.036 331 R CB -1.106 29.414 30.300 0.368 0.000 0.899 331 R HN 0.799 nan 8.270 nan 0.000 0.473 332 H N 0.196 119.328 119.070 0.103 0.000 2.415 332 H HA 0.087 4.643 4.556 0.000 0.000 0.297 332 H C 0.748 176.105 175.328 0.049 0.000 1.048 332 H CA 1.513 57.601 56.048 0.066 0.000 1.365 332 H CB 0.414 30.206 29.762 0.051 0.000 1.421 332 H HN 0.261 nan 8.280 nan 0.000 0.533 333 G N 0.249 108.941 108.800 -0.180 0.000 2.710 333 G HA2 0.123 4.083 3.960 0.000 0.000 0.198 333 G HA3 0.123 4.083 3.960 0.000 0.000 0.198 333 G C 1.233 176.071 174.900 -0.104 0.000 1.797 333 G CA 0.367 45.312 45.100 -0.257 0.000 0.759 333 G HN 0.158 nan 8.290 nan 0.000 0.808 334 V N 1.109 120.986 119.914 -0.062 0.000 2.255 334 V HA -0.152 3.968 4.120 0.000 0.000 0.247 334 V C 2.999 179.028 176.094 -0.108 0.000 1.051 334 V CA 2.683 64.940 62.300 -0.071 0.000 1.018 334 V CB -0.657 31.133 31.823 -0.055 0.000 0.641 334 V HN 0.582 nan 8.190 nan 0.000 0.445 335 T N -0.657 113.794 114.554 -0.172 0.000 3.148 335 T HA 0.058 4.408 4.350 0.000 0.000 0.253 335 T C 1.379 175.980 174.700 -0.165 0.000 1.134 335 T CA 1.001 62.928 62.100 -0.288 0.000 1.051 335 T CB -0.260 68.189 68.868 -0.697 0.000 0.959 335 T HN 0.564 nan 8.240 nan 0.000 0.525 336 G N 0.971 109.737 108.800 -0.056 0.000 3.189 336 G HA2 0.208 4.168 3.960 0.000 0.000 0.225 336 G HA3 0.208 4.168 3.960 0.000 0.000 0.225 336 G C 0.343 175.251 174.900 0.014 0.000 1.159 336 G CA -0.332 44.791 45.100 0.037 0.000 0.763 336 G HN 0.750 nan 8.290 nan 0.000 0.549 337 E N 0.644 120.827 120.200 -0.027 0.000 2.397 337 E HA 0.149 4.499 4.350 0.000 0.000 0.254 337 E C 0.228 176.826 176.600 -0.003 0.000 1.231 337 E CA -0.773 55.612 56.400 -0.026 0.000 0.954 337 E CB 0.419 30.095 29.700 -0.040 0.000 1.024 337 E HN 0.048 nan 8.360 nan 0.000 0.481 338 K N 2.490 122.887 120.400 -0.005 0.000 2.086 338 K HA 0.031 4.351 4.320 0.000 0.000 0.215 338 K C -0.959 175.644 176.600 0.005 0.000 1.207 338 K CA 0.073 56.363 56.287 0.004 0.000 1.206 338 K CB -0.859 31.640 32.500 -0.002 0.000 1.253 338 K HN 0.302 nan 8.250 nan 0.000 0.234 339 N N 0.709 119.417 118.700 0.012 0.000 2.495 339 N HA 0.033 4.773 4.740 0.000 0.000 0.294 339 N C -0.564 174.955 175.510 0.015 0.000 1.276 339 N CA -0.817 52.239 53.050 0.009 0.000 0.973 339 N CB 0.527 39.014 38.487 -0.000 0.000 1.143 339 N HN 0.424 nan 8.380 nan 0.000 0.589 340 S N 0.137 115.850 115.700 0.021 0.000 2.499 340 S HA 0.137 4.607 4.470 0.000 0.000 0.275 340 S C 1.591 176.212 174.600 0.036 0.000 1.257 340 S CA -0.769 57.444 58.200 0.022 0.000 1.050 340 S CB -0.029 63.202 63.200 0.052 0.000 0.937 340 S HN 0.381 nan 8.310 nan 0.000 0.490 341 V N 5.105 125.036 119.914 0.029 0.000 2.439 341 V HA -0.192 3.928 4.120 0.000 0.000 0.253 341 V C 1.855 177.976 176.094 0.045 0.000 1.074 341 V CA 1.846 64.175 62.300 0.049 0.000 1.076 341 V CB -1.175 30.680 31.823 0.054 0.000 0.664 341 V HN 0.770 nan 8.190 nan 0.000 0.461 342 L N 0.980 122.245 121.223 0.070 0.000 2.093 342 L HA 0.062 4.402 4.340 0.000 0.000 0.208 342 L C 2.903 179.807 176.870 0.056 0.000 1.085 342 L CA 2.084 56.974 54.840 0.084 0.000 0.755 342 L CB -0.981 41.172 42.059 0.157 0.000 0.904 342 L HN 0.378 nan 8.230 nan 0.000 0.435 343 A N -0.613 122.240 122.820 0.055 0.000 1.969 343 A HA -0.156 4.164 4.320 0.000 0.000 0.218 343 A C 2.425 180.014 177.584 0.007 0.000 1.169 343 A CA 1.367 53.425 52.037 0.035 0.000 0.635 343 A CB -0.374 18.644 19.000 0.030 0.000 0.810 343 A HN 0.328 nan 8.150 nan 0.000 0.445 344 R N -0.966 119.506 120.500 -0.046 0.000 2.210 344 R HA 0.190 4.530 4.340 0.000 0.000 0.203 344 R C 2.135 178.245 176.300 -0.317 0.000 1.010 344 R CA 0.816 56.810 56.100 -0.177 0.000 1.008 344 R CB -0.153 29.997 30.300 -0.249 0.000 0.923 344 R HN 0.463 nan 8.270 nan 0.000 0.469 345 A N 0.352 123.072 122.820 -0.167 0.000 2.072 345 A HA 0.131 4.451 4.320 0.000 0.000 0.216 345 A C 2.052 179.615 177.584 -0.036 0.000 1.156 345 A CA 1.086 53.064 52.037 -0.099 0.000 0.701 345 A CB -0.113 18.885 19.000 -0.004 0.000 0.816 345 A HN 0.318 nan 8.150 nan 0.000 0.458 346 A N -1.250 121.572 122.820 0.003 0.000 2.072 346 A HA 0.358 4.678 4.320 0.000 0.000 0.216 346 A C 0.657 178.283 177.584 0.069 0.000 1.156 346 A CA 0.183 52.239 52.037 0.033 0.000 0.701 346 A CB -0.302 18.726 19.000 0.047 0.000 0.816 346 A HN 0.526 nan 8.150 nan 0.000 0.458 347 F N 0.014 119.921 119.950 -0.073 0.000 2.397 347 F HA 0.439 4.966 4.527 0.000 0.000 0.331 347 F C 1.196 176.963 175.800 -0.055 0.000 1.090 347 F CA -0.163 57.803 58.000 -0.057 0.000 1.065 347 F CB 1.030 39.996 39.000 -0.056 0.000 1.184 347 F HN 0.513 nan 8.300 nan 0.000 0.499 348 E N 2.826 122.316 120.200 -1.182 0.000 4.584 348 E HA -0.294 4.056 4.350 0.000 0.000 0.282 348 E C 0.180 176.597 176.600 -0.305 0.000 0.747 348 E CA 1.172 57.148 56.400 -0.708 0.000 1.563 348 E CB -0.931 28.506 29.700 -0.437 0.000 1.779 348 E HN 1.151 nan 8.360 nan 0.000 0.408 349 V N 0.628 120.419 119.914 -0.205 0.000 5.999 349 V HA -0.210 3.910 4.120 0.000 0.000 0.275 349 V C -0.446 175.617 176.094 -0.052 0.000 0.606 349 V CA 2.326 64.571 62.300 -0.092 0.000 0.836 349 V CB -1.310 30.469 31.823 -0.073 0.000 0.869 349 V HN 0.574 nan 8.190 nan 0.000 0.497 350 T N 3.463 118.001 114.554 -0.026 0.000 2.887 350 T HA 0.687 5.037 4.350 0.000 0.000 0.288 350 T C 0.582 175.318 174.700 0.061 0.000 1.021 350 T CA 0.052 62.170 62.100 0.030 0.000 1.000 350 T CB 1.961 70.889 68.868 0.099 0.000 1.034 350 T HN 0.345 nan 8.240 nan 0.000 0.467 351 V N 4.418 124.370 119.914 0.064 0.000 2.436 351 V HA 0.111 4.231 4.120 0.000 0.000 0.240 351 V C 2.376 178.521 176.094 0.084 0.000 1.040 351 V CA 0.924 63.260 62.300 0.061 0.000 1.052 351 V CB -0.462 31.382 31.823 0.034 0.000 0.707 351 V HN 0.854 nan 8.190 nan 0.000 0.469 352 K N -0.384 120.060 120.400 0.073 0.000 2.520 352 K HA -0.160 4.160 4.320 0.000 0.000 0.197 352 K C 1.953 178.556 176.600 0.006 0.000 1.044 352 K CA 0.971 57.277 56.287 0.032 0.000 0.938 352 K CB -0.218 32.285 32.500 0.004 0.000 0.767 352 K HN 0.589 nan 8.250 nan 0.000 0.481 353 H N 0.239 119.320 119.070 0.018 0.000 2.294 353 H HA -0.003 4.553 4.556 0.000 0.000 0.306 353 H C 2.112 177.451 175.328 0.018 0.000 1.065 353 H CA 1.301 57.362 56.048 0.023 0.000 1.343 353 H CB -0.058 29.725 29.762 0.035 0.000 1.396 353 H HN 0.086 nan 8.280 nan 0.000 0.506 354 L N 0.730 122.045 121.223 0.154 0.000 2.089 354 L HA -0.257 4.083 4.340 0.000 0.000 0.213 354 L C 2.649 179.548 176.870 0.049 0.000 1.079 354 L CA 0.989 55.880 54.840 0.084 0.000 0.758 354 L CB -0.522 41.576 42.059 0.065 0.000 0.891 354 L HN 0.167 nan 8.230 nan 0.000 0.433 355 L N -0.682 120.563 121.223 0.036 0.000 2.005 355 L HA -0.224 4.116 4.340 0.000 0.000 0.207 355 L C 2.081 178.954 176.870 0.005 0.000 1.072 355 L CA 1.347 56.196 54.840 0.015 0.000 0.744 355 L CB -0.618 41.446 42.059 0.007 0.000 0.895 355 L HN 0.190 nan 8.230 nan 0.000 0.433 356 D N -0.024 120.371 120.400 -0.007 0.000 2.309 356 D HA -0.121 4.519 4.640 0.000 0.000 0.212 356 D C 2.064 178.363 176.300 -0.003 0.000 0.968 356 D CA 1.117 55.104 54.000 -0.021 0.000 0.882 356 D CB -0.017 40.746 40.800 -0.063 0.000 0.918 356 D HN 0.339 nan 8.370 nan 0.000 0.503 357 A N 0.637 123.468 122.820 0.019 0.000 1.897 357 A HA 0.125 4.445 4.320 0.000 0.000 0.215 357 A C 2.251 179.840 177.584 0.010 0.000 1.181 357 A CA 1.527 53.578 52.037 0.024 0.000 0.620 357 A CB -0.630 18.397 19.000 0.044 0.000 0.821 357 A HN 0.217 nan 8.150 nan 0.000 0.443 358 A N -0.270 122.556 122.820 0.010 0.000 1.969 358 A HA 0.260 4.580 4.320 0.000 0.000 0.218 358 A C 2.394 179.977 177.584 -0.001 0.000 1.169 358 A CA 1.835 53.874 52.037 0.004 0.000 0.635 358 A CB -0.726 18.278 19.000 0.007 0.000 0.810 358 A HN 0.879 nan 8.150 nan 0.000 0.445 359 A N -0.505 122.314 122.820 -0.002 0.000 1.855 359 A HA -0.025 4.295 4.320 0.000 0.000 0.213 359 A C 2.038 179.617 177.584 -0.007 0.000 1.195 359 A CA 0.892 52.926 52.037 -0.005 0.000 0.610 359 A CB -0.356 18.639 19.000 -0.008 0.000 0.837 359 A HN 0.303 nan 8.150 nan 0.000 0.444 360 R N -0.438 120.057 120.500 -0.008 0.000 2.357 360 R HA -0.001 4.339 4.340 0.000 0.000 0.202 360 R C 1.203 177.498 176.300 -0.009 0.000 1.047 360 R CA 0.678 56.773 56.100 -0.009 0.000 1.034 360 R CB -1.093 29.202 30.300 -0.009 0.000 0.875 360 R HN 0.870 nan 8.270 nan 0.000 0.473 361 G N 2.029 110.824 108.800 -0.008 0.000 2.249 361 G HA2 -0.240 3.720 3.960 0.000 0.000 0.273 361 G HA3 -0.240 3.720 3.960 0.000 0.000 0.273 361 G C -0.370 174.521 174.900 -0.015 0.000 1.036 361 G CA 0.153 45.247 45.100 -0.011 0.000 0.824 361 G HN 0.286 nan 8.290 nan 0.000 0.504 362 D N 0.568 120.960 120.400 -0.012 0.000 2.389 362 D HA 0.174 4.814 4.640 0.000 0.000 0.278 362 D C 1.146 177.426 176.300 -0.032 0.000 1.398 362 D CA 0.396 54.386 54.000 -0.017 0.000 1.090 362 D CB 0.653 41.451 40.800 -0.004 0.000 1.108 362 D HN 0.184 nan 8.370 nan 0.000 0.532 363 V N 2.923 122.813 119.914 -0.041 0.000 2.585 363 V HA -0.019 4.101 4.120 0.000 0.000 0.296 363 V C 0.632 176.673 176.094 -0.089 0.000 1.035 363 V CA 0.373 62.636 62.300 -0.063 0.000 1.084 363 V CB 1.265 33.054 31.823 -0.057 0.000 0.953 363 V HN 0.342 nan 8.190 nan 0.000 0.483 364 E N 3.689 123.806 120.200 -0.139 0.000 2.241 364 E HA 0.367 4.718 4.350 0.000 0.000 0.263 364 E C -0.094 176.278 176.600 -0.379 0.000 0.882 364 E CA -0.421 55.859 56.400 -0.200 0.000 0.769 364 E CB 1.469 31.072 29.700 -0.160 0.000 1.185 364 E HN 0.695 nan 8.360 nan 0.000 0.415 365 E N 2.745 122.739 120.200 -0.342 0.000 4.569 365 E HA 0.270 4.620 4.350 0.000 0.000 0.455 365 E C 0.034 176.220 176.600 -0.689 0.000 1.200 365 E CA 0.057 56.189 56.400 -0.446 0.000 2.838 365 E CB 0.276 29.869 29.700 -0.178 0.000 1.844 365 E HN 0.552 nan 8.360 nan 0.000 0.714 366 F N -0.924 119.024 119.950 -0.003 0.000 2.102 366 F HA 0.116 4.643 4.527 0.000 0.000 0.245 366 F C 1.436 177.246 175.800 0.017 0.000 1.049 366 F CA -0.438 57.566 58.000 0.008 0.000 1.227 366 F CB 0.141 39.148 39.000 0.011 0.000 1.527 366 F HN 0.196 nan 8.300 nan 0.000 0.624 367 K N -0.082 120.458 120.400 0.233 0.000 11.046 367 K HA -0.216 4.104 4.320 0.000 0.000 0.528 367 K C 0.890 177.556 176.600 0.111 0.000 0.384 367 K CA 1.421 57.786 56.287 0.131 0.000 1.939 367 K CB -2.317 30.228 32.500 0.075 0.000 0.775 367 K HN 0.544 nan 8.250 nan 0.000 1.232 368 G N 0.926 109.787 108.800 0.101 0.000 2.667 368 G HA2 0.304 4.264 3.960 0.000 0.000 0.250 368 G HA3 0.304 4.264 3.960 0.000 0.000 0.250 368 G C 1.487 176.422 174.900 0.059 0.000 1.212 368 G CA 0.574 45.714 45.100 0.065 0.000 0.874 368 G HN 0.315 nan 8.290 nan 0.000 0.561 369 V N -0.230 119.702 119.914 0.029 0.000 2.244 369 V HA -0.164 3.956 4.120 0.000 0.000 0.244 369 V C 2.792 178.891 176.094 0.009 0.000 1.042 369 V CA 1.916 64.224 62.300 0.013 0.000 1.006 369 V CB -1.388 30.435 31.823 0.001 0.000 0.641 369 V HN 0.431 nan 8.190 nan 0.000 0.446 370 V N 1.508 121.432 119.914 0.016 0.000 2.255 370 V HA -0.283 3.837 4.120 0.000 0.000 0.247 370 V C 2.741 178.845 176.094 0.016 0.000 1.051 370 V CA 2.565 64.874 62.300 0.016 0.000 1.018 370 V CB -1.296 30.542 31.823 0.025 0.000 0.641 370 V HN 0.603 nan 8.190 nan 0.000 0.445 371 E N 0.647 120.877 120.200 0.050 0.000 2.153 371 E HA -0.151 4.199 4.350 0.000 0.000 0.194 371 E C 2.023 178.556 176.600 -0.111 0.000 0.988 371 E CA 1.118 57.562 56.400 0.073 0.000 0.811 371 E CB -0.492 29.375 29.700 0.278 0.000 0.746 371 E HN 0.555 nan 8.360 nan 0.000 0.466 372 N N 0.227 118.868 118.700 -0.100 0.000 2.331 372 N HA -0.018 4.723 4.740 0.000 0.000 0.180 372 N C 1.617 177.047 175.510 -0.134 0.000 1.019 372 N CA 0.771 53.711 53.050 -0.183 0.000 0.881 372 N CB 0.114 38.576 38.487 -0.043 0.000 0.972 372 N HN 0.244 nan 8.380 nan 0.000 0.435 373 I N 0.449 120.971 120.570 -0.080 0.000 2.500 373 I HA -0.112 4.058 4.170 0.000 0.000 0.252 373 I C 1.930 178.006 176.117 -0.067 0.000 1.142 373 I CA 0.526 61.789 61.300 -0.060 0.000 1.451 373 I CB 0.005 37.984 38.000 -0.034 0.000 1.093 373 I HN -0.015 nan 8.210 nan 0.000 0.430 374 I N 0.283 120.809 120.570 -0.074 0.000 2.233 374 I HA -0.256 3.914 4.170 0.000 0.000 0.243 374 I C 2.495 178.552 176.117 -0.100 0.000 1.093 374 I CA 1.293 62.558 61.300 -0.058 0.000 1.380 374 I CB -0.184 37.806 38.000 -0.017 0.000 1.067 374 I HN 0.141 nan 8.210 nan 0.000 0.413 375 I N 0.725 121.161 120.570 -0.224 0.000 2.226 375 I HA -0.148 4.022 4.170 0.000 0.000 0.245 375 I C 1.565 177.582 176.117 -0.167 0.000 1.100 375 I CA 1.839 62.967 61.300 -0.288 0.000 1.374 375 I CB -0.331 37.188 38.000 -0.801 0.000 1.057 375 I HN 0.399 nan 8.210 nan 0.000 0.413 376 G N -0.992 107.726 108.800 -0.136 0.000 2.164 376 G HA2 -0.214 3.746 3.960 0.000 0.000 0.154 376 G HA3 -0.214 3.746 3.960 0.000 0.000 0.154 376 G C 0.403 175.298 174.900 -0.008 0.000 1.014 376 G CA 0.009 45.074 45.100 -0.060 0.000 0.683 376 G HN 0.567 nan 8.290 nan 0.000 0.500 377 H N 1.804 120.769 119.070 -0.175 0.000 2.604 377 H HA 0.365 4.921 4.556 0.000 0.000 0.306 377 H C -2.051 173.218 175.328 -0.099 0.000 1.075 377 H CA -1.709 54.258 56.048 -0.135 0.000 1.357 377 H CB 1.492 31.146 29.762 -0.181 0.000 1.426 377 H HN 0.041 nan 8.280 nan 0.000 0.470 378 P HA -0.158 nan 4.420 nan 0.000 0.263 378 P C 0.019 177.214 177.300 -0.176 0.000 1.162 378 P CA 0.635 63.616 63.100 -0.199 0.000 0.758 378 P CB 0.245 31.805 31.700 -0.233 0.000 0.773 379 I N -0.124 120.387 120.570 -0.097 0.000 2.634 379 I HA 0.159 4.329 4.170 0.000 0.000 0.284 379 I C 0.886 176.971 176.117 -0.054 0.000 1.124 379 I CA -0.266 60.999 61.300 -0.060 0.000 1.417 379 I CB 0.284 38.261 38.000 -0.038 0.000 1.396 379 I HN 0.060 nan 8.210 nan 0.000 0.571 380 K N 4.982 125.366 120.400 -0.027 0.000 2.546 380 K HA 0.257 4.577 4.320 0.000 0.000 0.198 380 K C -0.687 175.906 176.600 -0.011 0.000 1.028 380 K CA 0.190 56.467 56.287 -0.016 0.000 1.150 380 K CB -0.602 31.904 32.500 0.012 0.000 0.876 380 K HN 0.616 nan 8.250 nan 0.000 0.508 381 L N -4.842 116.372 121.223 -0.015 0.000 2.327 381 L HA 0.850 5.190 4.340 0.000 0.000 0.258 381 L C 0.762 177.623 176.870 -0.015 0.000 1.024 381 L CA -0.769 54.064 54.840 -0.011 0.000 0.825 381 L CB 1.071 43.126 42.059 -0.007 0.000 1.386 381 L HN 0.092 nan 8.230 nan 0.000 0.417 382 G N 0.893 109.687 108.800 -0.012 0.000 2.531 382 G HA2 -0.336 3.624 3.960 0.000 0.000 0.274 382 G HA3 -0.336 3.624 3.960 0.000 0.000 0.274 382 G C 0.819 175.710 174.900 -0.015 0.000 1.159 382 G CA 1.192 46.285 45.100 -0.012 0.000 0.969 382 G HN 1.603 nan 8.290 nan 0.000 0.554 383 T N -0.742 113.801 114.554 -0.018 0.000 3.007 383 T HA 0.241 4.591 4.350 0.000 0.000 0.270 383 T C 2.346 177.031 174.700 -0.026 0.000 1.107 383 T CA 1.728 63.816 62.100 -0.020 0.000 1.118 383 T CB -0.414 68.441 68.868 -0.021 0.000 0.889 383 T HN 1.837 nan 8.240 nan 0.000 0.506 384 G N 0.322 109.103 108.800 -0.031 0.000 2.776 384 G HA2 0.128 4.088 3.960 0.000 0.000 0.209 384 G HA3 0.128 4.088 3.960 0.000 0.000 0.209 384 G C 1.286 176.169 174.900 -0.029 0.000 1.145 384 G CA 0.256 45.332 45.100 -0.040 0.000 0.791 384 G HN 0.528 nan 8.290 nan 0.000 0.530 385 M N 0.054 119.643 119.600 -0.019 0.000 2.552 385 M HA 0.259 4.739 4.480 0.000 0.000 0.264 385 M C 1.016 177.310 176.300 -0.011 0.000 1.159 385 M CA 0.207 55.499 55.300 -0.012 0.000 1.176 385 M CB 0.554 33.148 32.600 -0.009 0.000 1.327 385 M HN -0.028 nan 8.290 nan 0.000 0.481 386 V N 3.498 123.405 119.914 -0.012 0.000 2.508 386 V HA 0.116 4.236 4.120 0.000 0.000 0.281 386 V C -0.467 175.620 176.094 -0.011 0.000 1.041 386 V CA -0.309 61.985 62.300 -0.010 0.000 1.016 386 V CB 0.510 32.327 31.823 -0.010 0.000 0.984 386 V HN 0.464 nan 8.190 nan 0.000 0.478 387 E N 7.133 127.328 120.200 -0.008 0.000 2.191 387 E HA 0.672 5.022 4.350 0.000 0.000 0.274 387 E C -1.291 175.306 176.600 -0.006 0.000 0.948 387 E CA -0.940 55.456 56.400 -0.006 0.000 0.802 387 E CB 2.179 31.877 29.700 -0.003 0.000 1.137 387 E HN 0.650 nan 8.360 nan 0.000 0.397 388 L N 1.301 122.520 121.223 -0.005 0.000 2.323 388 L HA 0.596 4.936 4.340 0.000 0.000 0.265 388 L C -0.456 176.412 176.870 -0.003 0.000 1.012 388 L CA -0.951 53.886 54.840 -0.005 0.000 0.820 388 L CB 2.483 44.538 42.059 -0.006 0.000 1.334 388 L HN 0.633 nan 8.230 nan 0.000 0.427 389 T N 1.851 116.403 114.554 -0.003 0.000 2.991 389 T HA 0.557 4.907 4.350 0.000 0.000 0.303 389 T C -0.843 173.856 174.700 -0.002 0.000 1.015 389 T CA -0.424 61.675 62.100 -0.002 0.000 1.007 389 T CB 1.825 70.692 68.868 -0.001 0.000 1.034 389 T HN 0.468 nan 8.240 nan 0.000 0.446 390 M N 2.931 122.530 119.600 -0.001 0.000 2.535 390 M HA 0.652 5.132 4.480 0.000 0.000 0.314 390 M C -1.293 175.006 176.300 -0.001 0.000 1.153 390 M CA -0.422 54.877 55.300 -0.001 0.000 0.924 390 M CB 1.604 34.203 32.600 -0.002 0.000 1.710 390 M HN 0.409 nan 8.290 nan 0.000 0.451 391 R N 3.923 124.422 120.500 -0.001 0.000 2.387 391 R HA 0.460 4.800 4.340 0.000 0.000 0.314 391 R C -1.955 174.345 176.300 -0.001 0.000 0.958 391 R CA -1.559 54.540 56.100 -0.001 0.000 0.846 391 R CB 0.557 30.856 30.300 -0.001 0.000 1.147 391 R HN 0.531 nan 8.270 nan 0.000 0.447 392 P HA 0.091 nan 4.420 nan 0.000 0.233 392 P C -0.561 176.739 177.300 -0.000 0.000 1.167 392 P CA 0.224 63.324 63.100 -0.000 0.000 0.770 392 P CB 0.263 31.963 31.700 0.000 0.000 0.837 393 I N -2.218 118.352 120.570 -0.000 0.000 8.504 393 I HA -0.229 3.941 4.170 0.000 0.000 0.126 393 I C 0.311 176.428 176.117 -0.000 0.000 1.858 393 I CA -0.114 61.185 61.300 -0.000 0.000 2.037 393 I CB -0.489 37.511 38.000 -0.000 0.000 3.843 393 I HN -0.102 nan 8.210 nan 0.000 0.169 394 L N 0.000 121.223 121.223 -0.000 0.000 2.949 394 L HA 0.000 4.340 4.340 0.000 0.000 0.249 394 L CA 0.000 54.840 54.840 0.000 0.000 0.813 394 L CB 0.000 42.059 42.059 0.000 0.000 0.961 394 L HN 0.000 nan 8.230 nan 0.000 0.502