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 3hhz_1_O DATA FIRST_RESID 2 DATA SEQUENCE SVTVKRIIDN TVIVPKLPAN EDPVEYPADY FRKSKEIPLY INTTKSLSDL DATA SEQUENCE RGYVYQGLKS GNVSIIHVNS YLYGALKDIR GKLDKDWSSF GINIGKAGDT DATA SEQUENCE IGIFDLVSLK ALDGVLPDGV SDASRTSADD KWLPLYLLGL YRVGRTQMPE DATA SEQUENCE YRKKLMDGLT NQCKMINEQF EPLVPEGRDI FDVWGNDSNY TKIVAAVDMF DATA SEQUENCE FHMFKKHECA SFRYGTIVSR FKDCAALATF GHLCKITGMS TEDVTTWILN DATA SEQUENCE REVADEMVQM MLPGQEIDKA DSYMPYLIDF GLSSKSPYSS VKNPAFHFWG DATA SEQUENCE QLTALLLRST RARNARQPDD IEYTSLTTAG LLYAYAVGSS ADLAQQFCVG DATA SEQUENCE DNKYTPDDST GGLTTNAPPQ GRDVVEWLGW FEDQNRKPTP DMMQYAKRAV DATA SEQUENCE MSLQGLREKT IGKYAKSEFD K 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 0.000 0.000 0.593 3 V N 1.818 121.733 119.914 0.000 0.000 2.638 3 V HA 0.962 5.082 4.120 -0.001 0.000 0.306 3 V C -1.398 174.696 176.094 0.000 0.000 1.052 3 V CA -0.319 61.982 62.300 0.000 0.000 0.885 3 V CB 1.132 32.955 31.823 0.000 0.000 0.999 3 V HN 0.854 nan 8.190 nan 0.000 0.424 4 T N 1.055 115.610 114.554 0.001 0.000 3.842 4 T HA 0.525 4.875 4.350 -0.001 0.000 0.336 4 T C -0.816 173.885 174.700 0.001 0.000 0.900 4 T CA -0.542 61.559 62.100 0.001 0.000 1.022 4 T CB 0.781 69.649 68.868 0.001 0.000 1.068 4 T HN 0.751 nan 8.240 nan 0.000 0.464 5 V N 4.053 123.967 119.914 0.001 0.000 2.427 5 V HA 0.661 4.780 4.120 -0.001 0.000 0.286 5 V C 0.102 176.197 176.094 0.001 0.000 1.034 5 V CA -0.752 61.548 62.300 0.001 0.000 0.893 5 V CB 1.330 33.154 31.823 0.001 0.000 0.982 5 V HN 0.963 nan 8.190 nan 0.000 0.452 6 K N 3.817 124.218 120.400 0.002 0.000 2.371 6 K HA 0.675 4.995 4.320 -0.001 0.000 0.251 6 K C -0.681 175.920 176.600 0.002 0.000 0.934 6 K CA -1.013 55.275 56.287 0.002 0.000 0.798 6 K CB 2.483 34.983 32.500 0.001 0.000 1.204 6 K HN 0.464 nan 8.250 nan 0.000 0.427 7 R N 2.879 123.380 120.500 0.002 0.000 2.316 7 R HA 0.115 4.455 4.340 -0.001 0.000 0.314 7 R C 0.976 177.277 176.300 0.002 0.000 1.069 7 R CA -0.315 55.786 56.100 0.002 0.000 0.959 7 R CB 0.258 30.559 30.300 0.002 0.000 0.987 7 R HN 0.924 nan 8.270 nan 0.000 0.446 8 I N 2.605 123.176 120.570 0.002 0.000 3.456 8 I HA 0.008 4.177 4.170 -0.001 0.000 0.291 8 I C 1.065 177.183 176.117 0.002 0.000 1.307 8 I CA 0.813 62.115 61.300 0.002 0.000 1.333 8 I CB -0.021 37.980 38.000 0.002 0.000 1.032 8 I HN 0.682 nan 8.210 nan 0.000 0.506 9 I N 1.609 122.181 120.570 0.002 0.000 2.899 9 I HA -0.036 4.134 4.170 -0.001 0.000 0.257 9 I C 1.583 177.701 176.117 0.002 0.000 1.115 9 I CA 0.815 62.116 61.300 0.002 0.000 1.451 9 I CB 0.189 38.190 38.000 0.002 0.000 1.251 9 I HN 0.343 nan 8.210 nan 0.000 0.456 10 D N -0.759 119.642 120.400 0.002 0.000 2.398 10 D HA -0.053 4.586 4.640 -0.001 0.000 0.210 10 D C 0.439 176.740 176.300 0.001 0.000 1.094 10 D CA -0.107 53.894 54.000 0.001 0.000 0.839 10 D CB -0.621 40.180 40.800 0.001 0.000 0.963 10 D HN 0.393 nan 8.370 nan 0.000 0.506 11 N N 1.042 119.743 118.700 0.001 0.000 2.721 11 N HA -0.166 4.574 4.740 -0.001 0.000 0.249 11 N C -0.610 174.900 175.510 0.001 0.000 1.072 11 N CA 1.007 54.057 53.050 0.001 0.000 0.710 11 N CB -1.040 37.447 38.487 0.001 0.000 0.993 11 N HN 0.539 nan 8.380 nan 0.000 0.547 12 T N -2.793 111.762 114.554 0.001 0.000 2.874 12 T HA 0.559 4.908 4.350 -0.001 0.000 0.281 12 T C 1.117 175.818 174.700 0.001 0.000 0.994 12 T CA -0.791 61.310 62.100 0.001 0.000 1.015 12 T CB 2.005 70.874 68.868 0.001 0.000 1.028 12 T HN 0.038 nan 8.240 nan 0.000 0.523 13 V N 0.950 120.865 119.914 0.001 0.000 3.264 13 V HA 0.546 4.665 4.120 -0.001 0.000 0.304 13 V C 0.324 176.419 176.094 0.001 0.000 1.086 13 V CA -0.821 61.479 62.300 0.001 0.000 1.090 13 V CB 0.546 32.370 31.823 0.001 0.000 1.112 13 V HN 0.925 nan 8.190 nan 0.000 0.472 14 I N 0.517 121.088 120.570 0.001 0.000 2.752 14 I HA 0.448 4.618 4.170 -0.001 0.000 0.295 14 I C -1.246 174.872 176.117 0.001 0.000 1.219 14 I CA -0.577 60.724 61.300 0.001 0.000 1.030 14 I CB 2.397 40.398 38.000 0.001 0.000 1.259 14 I HN 0.366 nan 8.210 nan 0.000 0.423 15 V N 7.424 127.339 119.914 0.001 0.000 2.235 15 V HA 0.315 4.434 4.120 -0.001 0.000 0.266 15 V C -2.182 173.912 176.094 0.000 0.000 1.055 15 V CA -1.352 60.948 62.300 0.000 0.000 0.844 15 V CB 0.452 32.275 31.823 0.000 0.000 1.097 15 V HN 0.528 nan 8.190 nan 0.000 0.453 16 P HA 0.176 nan 4.420 nan 0.000 0.264 16 P C -0.446 176.854 177.300 -0.001 0.000 1.236 16 P CA 0.224 63.324 63.100 0.000 0.000 0.811 16 P CB 0.286 31.986 31.700 0.000 0.000 0.840 17 K N 3.517 123.917 120.400 -0.001 0.000 2.340 17 K HA 0.765 5.084 4.320 -0.001 0.000 0.244 17 K C -0.667 175.932 176.600 -0.001 0.000 0.973 17 K CA -1.288 54.998 56.287 -0.001 0.000 0.828 17 K CB 1.731 34.230 32.500 -0.001 0.000 1.226 17 K HN 0.228 nan 8.250 nan 0.000 0.437 18 L N -2.134 119.088 121.223 -0.002 0.000 2.422 18 L HA 0.530 4.869 4.340 -0.001 0.000 0.264 18 L C -2.624 174.244 176.870 -0.003 0.000 0.984 18 L CA -1.970 52.869 54.840 -0.002 0.000 0.819 18 L CB 0.570 42.627 42.059 -0.003 0.000 1.330 18 L HN 0.496 nan 8.230 nan 0.000 0.410 19 P HA 0.144 nan 4.420 nan 0.000 0.259 19 P C -0.274 177.024 177.300 -0.004 0.000 1.163 19 P CA 0.210 63.309 63.100 -0.003 0.000 0.760 19 P CB 0.446 32.145 31.700 -0.002 0.000 0.762 20 A N 3.696 126.513 122.820 -0.004 0.000 2.440 20 A HA 0.155 4.475 4.320 -0.001 0.000 0.251 20 A C 0.556 178.137 177.584 -0.006 0.000 1.089 20 A CA -0.302 51.733 52.037 -0.005 0.000 0.779 20 A CB -0.127 18.871 19.000 -0.004 0.000 1.022 20 A HN 0.634 nan 8.150 nan 0.000 0.492 21 N N 1.536 120.232 118.700 -0.007 0.000 2.424 21 N HA 0.270 5.009 4.740 -0.001 0.000 0.271 21 N C -0.027 175.477 175.510 -0.010 0.000 0.985 21 N CA -0.239 52.806 53.050 -0.009 0.000 0.921 21 N CB 1.569 40.049 38.487 -0.010 0.000 1.149 21 N HN 0.785 nan 8.380 nan 0.000 0.492 22 E N 2.000 122.194 120.200 -0.010 0.000 3.281 22 E HA 0.152 4.501 4.350 -0.001 0.000 0.467 22 E C -1.013 175.577 176.600 -0.017 0.000 0.293 22 E CA 0.550 56.943 56.400 -0.012 0.000 2.729 22 E CB -0.011 29.683 29.700 -0.009 0.000 2.276 22 E HN 0.751 nan 8.360 nan 0.000 0.424 23 D N -0.761 119.628 120.400 -0.018 0.000 4.075 23 D HA -0.127 4.512 4.640 -0.001 0.000 0.228 23 D C -2.438 173.842 176.300 -0.034 0.000 1.057 23 D CA 0.423 54.407 54.000 -0.027 0.000 1.199 23 D CB -1.110 39.672 40.800 -0.029 0.000 0.777 23 D HN 0.172 nan 8.370 nan 0.000 0.388 24 P HA 0.475 nan 4.420 nan 0.000 0.306 24 P C -0.092 177.161 177.300 -0.079 0.000 1.309 24 P CA -0.780 62.295 63.100 -0.042 0.000 0.759 24 P CB 0.809 32.498 31.700 -0.017 0.000 1.314 25 V N -3.411 116.433 119.914 -0.116 0.000 2.617 25 V HA 0.543 4.662 4.120 -0.001 0.000 0.298 25 V C -0.198 175.768 176.094 -0.214 0.000 1.048 25 V CA -0.680 61.481 62.300 -0.230 0.000 0.964 25 V CB 0.879 32.457 31.823 -0.409 0.000 1.004 25 V HN 0.389 nan 8.190 nan 0.000 0.466 26 E N 2.721 122.777 120.200 -0.239 0.000 2.129 26 E HA 0.466 4.815 4.350 -0.001 0.000 0.268 26 E C -1.544 174.943 176.600 -0.188 0.000 0.900 26 E CA -0.427 55.895 56.400 -0.129 0.000 0.755 26 E CB 1.563 31.216 29.700 -0.078 0.000 1.117 26 E HN 0.756 nan 8.360 nan 0.000 0.410 27 Y N 2.981 123.253 120.300 -0.046 0.000 2.300 27 Y HA 0.103 4.653 4.550 -0.001 0.000 0.328 27 Y C -1.004 174.916 175.900 0.034 0.000 1.270 27 Y CA -1.844 56.255 58.100 -0.002 0.000 1.352 27 Y CB 0.313 38.809 38.460 0.059 0.000 1.286 27 Y HN 0.492 nan 8.280 nan 0.000 0.536 28 P HA -0.188 nan 4.420 nan 0.000 0.218 28 P C 0.972 178.225 177.300 -0.079 0.000 1.149 28 P CA 1.861 64.998 63.100 0.061 0.000 0.817 28 P CB 0.014 31.790 31.700 0.127 0.000 0.785 29 A N 1.107 123.994 122.820 0.111 0.000 1.859 29 A HA -0.253 4.066 4.320 -0.001 0.000 0.217 29 A C 2.046 179.723 177.584 0.154 0.000 1.198 29 A CA 2.508 54.664 52.037 0.197 0.000 0.629 29 A CB -1.761 17.478 19.000 0.399 0.000 0.830 29 A HN 0.086 nan 8.150 nan 0.000 0.446 30 D N -1.888 118.597 120.400 0.142 0.000 2.157 30 D HA -0.240 4.399 4.640 -0.001 0.000 0.191 30 D C 1.670 178.000 176.300 0.050 0.000 1.004 30 D CA 1.990 56.049 54.000 0.098 0.000 0.854 30 D CB -0.407 40.455 40.800 0.102 0.000 0.936 30 D HN 0.672 nan 8.370 nan 0.000 0.446 31 Y N -0.508 119.714 120.300 -0.129 0.000 2.333 31 Y HA -0.157 4.392 4.550 -0.001 0.000 0.290 31 Y C 1.296 176.997 175.900 -0.332 0.000 1.144 31 Y CA 1.084 59.025 58.100 -0.266 0.000 1.228 31 Y CB -0.203 38.016 38.460 -0.402 0.000 0.985 31 Y HN -0.081 nan 8.280 nan 0.000 0.542 32 F N 0.164 119.982 119.950 -0.220 0.000 2.797 32 F HA 0.166 4.692 4.527 -0.001 0.000 0.302 32 F C 1.929 177.641 175.800 -0.147 0.000 1.130 32 F CA 0.413 58.260 58.000 -0.255 0.000 1.387 32 F CB -0.121 38.790 39.000 -0.149 0.000 1.107 32 F HN -0.024 nan 8.300 nan 0.000 0.577 33 R N -0.728 119.784 120.500 0.020 0.000 2.223 33 R HA 0.033 4.373 4.340 -0.001 0.000 0.198 33 R C 1.780 178.046 176.300 -0.056 0.000 0.984 33 R CA 0.497 56.604 56.100 0.011 0.000 1.018 33 R CB 0.171 30.490 30.300 0.033 0.000 0.945 33 R HN 0.002 nan 8.270 nan 0.000 0.479 34 K N -0.078 120.236 120.400 -0.144 0.000 2.240 34 K HA 0.174 4.493 4.320 -0.001 0.000 0.202 34 K C 1.119 177.577 176.600 -0.237 0.000 1.053 34 K CA 0.407 56.598 56.287 -0.161 0.000 0.973 34 K CB 0.190 32.609 32.500 -0.134 0.000 0.924 34 K HN -0.094 nan 8.250 nan 0.000 0.477 35 S N -0.117 115.303 115.700 -0.467 0.000 2.768 35 S HA 0.403 4.872 4.470 -0.001 0.000 0.300 35 S C 0.280 174.673 174.600 -0.344 0.000 1.122 35 S CA -0.376 57.537 58.200 -0.479 0.000 0.995 35 S CB 0.833 63.562 63.200 -0.785 0.000 1.195 35 S HN -0.021 nan 8.310 nan 0.000 0.547 36 K N 0.274 120.547 120.400 -0.211 0.000 2.585 36 K HA 0.201 4.521 4.320 -0.001 0.000 0.210 36 K C -0.678 175.927 176.600 0.008 0.000 1.294 36 K CA 0.111 56.390 56.287 -0.014 0.000 1.025 36 K CB 0.518 33.017 32.500 -0.001 0.000 1.076 36 K HN 0.831 nan 8.250 nan 0.000 0.613 37 E N 0.597 120.744 120.200 -0.089 0.000 2.299 37 E HA 0.494 4.843 4.350 -0.001 0.000 0.265 37 E C -0.525 176.017 176.600 -0.097 0.000 0.911 37 E CA -0.949 55.411 56.400 -0.067 0.000 0.789 37 E CB 1.855 31.525 29.700 -0.051 0.000 1.246 37 E HN -0.233 nan 8.360 nan 0.000 0.427 38 I N 1.776 122.254 120.570 -0.153 0.000 2.428 38 I HA 0.282 4.451 4.170 -0.001 0.000 0.279 38 I C -2.478 173.518 176.117 -0.202 0.000 1.040 38 I CA -2.875 58.284 61.300 -0.236 0.000 1.171 38 I CB 0.252 37.948 38.000 -0.506 0.000 1.312 38 I HN 0.346 nan 8.210 nan 0.000 0.470 39 P HA 0.192 nan 4.420 nan 0.000 0.271 39 P C -0.079 176.981 177.300 -0.401 0.000 1.226 39 P CA -0.088 62.847 63.100 -0.274 0.000 0.765 39 P CB 0.887 32.353 31.700 -0.389 0.000 0.835 40 L N 5.220 126.306 121.223 -0.227 0.000 2.581 40 L HA 0.320 4.659 4.340 -0.001 0.000 0.241 40 L C -0.466 176.386 176.870 -0.030 0.000 1.265 40 L CA -0.767 53.995 54.840 -0.131 0.000 0.954 40 L CB -0.065 42.012 42.059 0.030 0.000 1.269 40 L HN 0.426 nan 8.230 nan 0.000 0.475 41 Y N 3.794 124.086 120.300 -0.013 0.000 2.529 41 Y HA 0.002 4.552 4.550 -0.001 0.000 0.342 41 Y C 1.214 177.086 175.900 -0.047 0.000 1.249 41 Y CA -0.490 57.587 58.100 -0.039 0.000 1.810 41 Y CB -0.031 38.407 38.460 -0.036 0.000 1.653 41 Y HN 0.603 nan 8.280 nan 0.000 0.451 42 I N -3.749 116.852 120.570 0.051 0.000 4.916 42 I HA 0.197 4.366 4.170 -0.001 0.000 0.335 42 I C 0.846 176.894 176.117 -0.115 0.000 1.274 42 I CA -0.201 61.088 61.300 -0.020 0.000 1.365 42 I CB -0.171 37.829 38.000 -0.001 0.000 1.395 42 I HN 0.117 nan 8.210 nan 0.000 0.485 43 N N 2.382 120.968 118.700 -0.190 0.000 2.096 43 N HA 0.005 4.744 4.740 -0.001 0.000 0.229 43 N C -0.188 175.192 175.510 -0.216 0.000 1.231 43 N CA 2.040 54.895 53.050 -0.326 0.000 0.933 43 N CB -0.975 37.272 38.487 -0.400 0.000 0.971 43 N HN 0.410 nan 8.380 nan 0.000 0.388 44 T N -0.278 114.161 114.554 -0.191 0.000 0.957 44 T HA -0.126 4.224 4.350 -0.001 0.000 0.730 44 T C -0.751 173.873 174.700 -0.127 0.000 0.983 44 T CA 0.118 62.136 62.100 -0.137 0.000 3.858 44 T CB -1.614 67.186 68.868 -0.113 0.000 2.186 44 T HN 0.430 nan 8.240 nan 0.000 0.390 45 T N 5.307 119.797 114.554 -0.106 0.000 2.792 45 T HA 0.201 4.551 4.350 -0.001 0.000 0.286 45 T C 0.989 175.654 174.700 -0.058 0.000 0.970 45 T CA 0.160 62.215 62.100 -0.075 0.000 1.187 45 T CB 0.149 68.984 68.868 -0.054 0.000 0.915 45 T HN 0.536 nan 8.240 nan 0.000 0.529 46 K N 2.286 122.658 120.400 -0.048 0.000 3.309 46 K HA 0.312 4.632 4.320 -0.001 0.000 0.187 46 K C -0.180 176.419 176.600 -0.001 0.000 1.085 46 K CA -0.478 55.786 56.287 -0.039 0.000 0.867 46 K CB 0.800 33.256 32.500 -0.072 0.000 0.846 46 K HN 0.541 nan 8.250 nan 0.000 0.522 47 S N 1.444 117.152 115.700 0.014 0.000 3.734 47 S HA -0.108 4.361 4.470 -0.001 0.000 0.531 47 S C -0.054 174.586 174.600 0.067 0.000 0.757 47 S CA -0.122 58.105 58.200 0.044 0.000 1.388 47 S CB -0.530 62.710 63.200 0.066 0.000 0.878 47 S HN 0.391 nan 8.310 nan 0.000 0.735 48 L N 2.464 123.719 121.223 0.054 0.000 2.451 48 L HA 0.298 4.638 4.340 -0.001 0.000 0.272 48 L C 1.252 178.174 176.870 0.087 0.000 1.258 48 L CA 1.094 55.980 54.840 0.076 0.000 1.132 48 L CB -0.444 41.648 42.059 0.055 0.000 1.361 48 L HN 0.757 nan 8.230 nan 0.000 0.438 49 S N 0.785 116.551 115.700 0.110 0.000 5.037 49 S HA 0.038 4.508 4.470 -0.001 0.000 0.158 49 S C 0.594 175.259 174.600 0.107 0.000 1.095 49 S CA -0.197 58.062 58.200 0.099 0.000 1.338 49 S CB 0.237 63.480 63.200 0.072 0.000 1.762 49 S HN 0.585 nan 8.310 nan 0.000 0.498 50 D N 1.676 122.147 120.400 0.119 0.000 2.501 50 D HA 0.336 4.975 4.640 -0.001 0.000 0.226 50 D C 1.195 177.616 176.300 0.202 0.000 1.198 50 D CA -0.047 54.022 54.000 0.115 0.000 0.830 50 D CB 0.594 41.447 40.800 0.090 0.000 1.014 50 D HN 0.351 nan 8.370 nan 0.000 0.496 51 L N 0.214 121.565 121.223 0.212 0.000 2.072 51 L HA -0.056 4.283 4.340 -0.001 0.000 0.205 51 L C 2.663 179.584 176.870 0.085 0.000 1.079 51 L CA 0.788 55.774 54.840 0.244 0.000 0.752 51 L CB -0.118 42.099 42.059 0.264 0.000 0.906 51 L HN -0.028 nan 8.230 nan 0.000 0.436 52 R N 0.208 120.705 120.500 -0.005 0.000 2.113 52 R HA -0.209 4.130 4.340 -0.001 0.000 0.244 52 R C 2.142 178.379 176.300 -0.106 0.000 1.142 52 R CA 1.840 57.810 56.100 -0.216 0.000 0.953 52 R CB -0.590 29.698 30.300 -0.020 0.000 0.860 52 R HN 0.431 nan 8.270 nan 0.000 0.438 53 G N -1.245 107.529 108.800 -0.043 0.000 2.443 53 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.219 53 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.219 53 G C 0.954 175.794 174.900 -0.100 0.000 1.131 53 G CA 0.456 45.502 45.100 -0.091 0.000 0.775 53 G HN 0.347 nan 8.290 nan 0.000 0.547 54 Y N 0.599 120.860 120.300 -0.065 0.000 2.337 54 Y HA -0.005 4.544 4.550 -0.001 0.000 0.293 54 Y C 2.949 178.729 175.900 -0.200 0.000 1.123 54 Y CA 1.006 59.028 58.100 -0.130 0.000 1.201 54 Y CB 0.034 38.425 38.460 -0.114 0.000 1.011 54 Y HN 0.130 nan 8.280 nan 0.000 0.545 55 V N -3.075 116.833 119.914 -0.009 0.000 2.788 55 V HA -0.199 3.920 4.120 -0.001 0.000 0.251 55 V C 1.870 177.970 176.094 0.009 0.000 1.068 55 V CA 1.263 63.535 62.300 -0.048 0.000 1.090 55 V CB -1.317 30.430 31.823 -0.127 0.000 0.710 55 V HN 0.362 nan 8.190 nan 0.000 0.467 56 Y N 1.286 121.522 120.300 -0.107 0.000 2.200 56 Y HA -0.174 4.375 4.550 -0.001 0.000 0.290 56 Y C 2.858 178.745 175.900 -0.022 0.000 1.137 56 Y CA 2.214 60.278 58.100 -0.060 0.000 1.163 56 Y CB 0.033 38.446 38.460 -0.078 0.000 0.988 56 Y HN 0.244 nan 8.280 nan 0.000 0.518 57 Q N -0.872 119.041 119.800 0.189 0.000 2.224 57 Q HA -0.116 4.224 4.340 -0.001 0.000 0.203 57 Q C 2.364 178.409 176.000 0.076 0.000 0.970 57 Q CA 0.914 56.775 55.803 0.097 0.000 0.865 57 Q CB -0.283 28.445 28.738 -0.018 0.000 0.922 57 Q HN 0.631 nan 8.270 nan 0.000 0.445 58 G N 0.504 109.336 108.800 0.054 0.000 2.443 58 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.219 58 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.219 58 G C 1.195 176.156 174.900 0.103 0.000 1.131 58 G CA 0.354 45.486 45.100 0.053 0.000 0.775 58 G HN 0.215 nan 8.290 nan 0.000 0.547 59 L N -0.418 120.862 121.223 0.095 0.000 2.607 59 L HA 0.243 4.582 4.340 -0.001 0.000 0.228 59 L C 1.004 177.931 176.870 0.095 0.000 1.123 59 L CA -0.043 54.854 54.840 0.095 0.000 0.890 59 L CB 0.358 42.440 42.059 0.040 0.000 1.103 59 L HN -0.019 nan 8.230 nan 0.000 0.468 60 K N 1.118 121.585 120.400 0.112 0.000 2.081 60 K HA 0.129 4.448 4.320 -0.001 0.000 0.230 60 K C -0.052 176.599 176.600 0.086 0.000 1.199 60 K CA 0.035 56.388 56.287 0.110 0.000 1.130 60 K CB -0.150 32.414 32.500 0.107 0.000 1.386 60 K HN 0.093 nan 8.250 nan 0.000 0.280 61 S N 0.870 116.620 115.700 0.084 0.000 4.051 61 S HA -0.111 4.359 4.470 -0.001 0.000 0.447 61 S C 0.445 175.090 174.600 0.074 0.000 0.867 61 S CA 0.023 58.266 58.200 0.072 0.000 1.246 61 S CB -1.563 61.672 63.200 0.058 0.000 0.825 61 S HN 1.041 nan 8.310 nan 0.000 0.579 62 G N 2.205 111.059 108.800 0.090 0.000 2.203 62 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.227 62 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.227 62 G C 0.517 175.475 174.900 0.095 0.000 0.477 62 G CA 0.525 45.684 45.100 0.099 0.000 1.025 62 G HN 1.217 nan 8.290 nan 0.000 0.388 63 N N -0.191 118.577 118.700 0.113 0.000 1.986 63 N HA -0.004 4.736 4.740 -0.001 0.000 0.227 63 N C 0.467 176.045 175.510 0.112 0.000 1.387 63 N CA 0.248 53.358 53.050 0.100 0.000 0.810 63 N CB 0.492 39.026 38.487 0.078 0.000 1.140 63 N HN 0.583 nan 8.380 nan 0.000 0.504 64 V N 1.994 121.994 119.914 0.144 0.000 2.763 64 V HA 0.145 4.264 4.120 -0.001 0.000 0.306 64 V C 0.531 176.723 176.094 0.163 0.000 1.059 64 V CA 0.271 62.653 62.300 0.137 0.000 1.138 64 V CB 1.125 33.063 31.823 0.191 0.000 0.940 64 V HN 0.453 nan 8.190 nan 0.000 0.489 65 S N 4.245 120.054 115.700 0.182 0.000 2.672 65 S HA 0.299 4.769 4.470 -0.001 0.000 0.276 65 S C 0.748 175.326 174.600 -0.037 0.000 1.207 65 S CA -0.339 57.940 58.200 0.130 0.000 1.002 65 S CB 1.278 64.593 63.200 0.192 0.000 0.998 65 S HN 0.730 nan 8.310 nan 0.000 0.542 66 I N 3.306 123.782 120.570 -0.157 0.000 2.546 66 I HA 0.022 4.192 4.170 -0.001 0.000 0.255 66 I C 1.676 177.672 176.117 -0.201 0.000 1.163 66 I CA 0.900 61.990 61.300 -0.350 0.000 1.457 66 I CB -0.189 37.614 38.000 -0.328 0.000 1.092 66 I HN 0.676 nan 8.210 nan 0.000 0.434 67 I N 0.268 120.757 120.570 -0.135 0.000 2.286 67 I HA -0.296 3.873 4.170 -0.001 0.000 0.248 67 I C 2.325 178.342 176.117 -0.166 0.000 1.115 67 I CA 1.651 62.857 61.300 -0.157 0.000 1.392 67 I CB -1.334 36.540 38.000 -0.211 0.000 1.065 67 I HN 0.345 nan 8.210 nan 0.000 0.418 68 H N -0.052 118.967 119.070 -0.084 0.000 2.326 68 H HA -0.107 4.449 4.556 -0.001 0.000 0.301 68 H C 2.220 177.553 175.328 0.008 0.000 1.081 68 H CA 2.167 58.189 56.048 -0.044 0.000 1.334 68 H CB -0.082 29.658 29.762 -0.037 0.000 1.385 68 H HN 0.247 nan 8.280 nan 0.000 0.504 69 V N -1.194 118.752 119.914 0.054 0.000 2.548 69 V HA -0.166 3.953 4.120 -0.001 0.000 0.249 69 V C 1.670 177.834 176.094 0.118 0.000 1.055 69 V CA 1.824 64.158 62.300 0.056 0.000 1.065 69 V CB -0.449 31.227 31.823 -0.246 0.000 0.681 69 V HN 0.420 nan 8.190 nan 0.000 0.462 70 N N 1.122 119.851 118.700 0.048 0.000 2.084 70 N HA -0.141 4.598 4.740 -0.001 0.000 0.190 70 N C 2.045 177.608 175.510 0.088 0.000 1.030 70 N CA 1.889 54.997 53.050 0.096 0.000 0.849 70 N CB -0.157 38.363 38.487 0.055 0.000 1.012 70 N HN 0.532 nan 8.380 nan 0.000 0.423 71 S N 0.270 116.006 115.700 0.060 0.000 2.387 71 S HA -0.108 4.361 4.470 -0.001 0.000 0.226 71 S C 1.706 176.375 174.600 0.115 0.000 1.026 71 S CA 0.399 58.623 58.200 0.041 0.000 0.972 71 S CB -0.420 62.774 63.200 -0.010 0.000 0.814 71 S HN 0.445 nan 8.310 nan 0.000 0.477 72 Y N 2.200 122.535 120.300 0.057 0.000 2.207 72 Y HA -0.150 4.400 4.550 -0.001 0.000 0.287 72 Y C 1.804 177.760 175.900 0.093 0.000 1.156 72 Y CA 1.317 59.466 58.100 0.082 0.000 1.182 72 Y CB -0.227 38.291 38.460 0.095 0.000 0.979 72 Y HN 0.136 nan 8.280 nan 0.000 0.521 73 L N -1.162 120.013 121.223 -0.080 0.000 2.156 73 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 73 L C 2.188 179.009 176.870 -0.080 0.000 1.095 73 L CA 1.028 55.786 54.840 -0.136 0.000 0.770 73 L CB -0.719 41.391 42.059 0.085 0.000 0.914 73 L HN 0.290 nan 8.230 nan 0.000 0.439 74 Y N 1.016 121.150 120.300 -0.277 0.000 2.097 74 Y HA -0.224 4.325 4.550 -0.001 0.000 0.282 74 Y C 2.369 178.036 175.900 -0.388 0.000 1.152 74 Y CA 1.743 59.447 58.100 -0.661 0.000 1.136 74 Y CB -0.598 37.476 38.460 -0.644 0.000 0.975 74 Y HN 0.079 nan 8.280 nan 0.000 0.498 75 G N -0.680 108.118 108.800 -0.002 0.000 2.421 75 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.216 75 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.216 75 G C 1.761 176.608 174.900 -0.087 0.000 1.171 75 G CA 0.878 45.980 45.100 0.002 0.000 0.775 75 G HN 0.571 nan 8.290 nan 0.000 0.543 76 A N -0.145 122.536 122.820 -0.232 0.000 2.119 76 A HA 0.329 4.648 4.320 -0.001 0.000 0.217 76 A C 1.422 178.927 177.584 -0.133 0.000 1.153 76 A CA 0.458 52.344 52.037 -0.250 0.000 0.692 76 A CB -0.153 18.458 19.000 -0.649 0.000 0.799 76 A HN 0.334 nan 8.150 nan 0.000 0.458 77 L N -0.291 120.867 121.223 -0.109 0.000 2.843 77 L HA 0.241 4.581 4.340 -0.001 0.000 0.234 77 L C 1.250 178.078 176.870 -0.070 0.000 1.264 77 L CA -0.314 54.496 54.840 -0.050 0.000 1.052 77 L CB 0.481 42.577 42.059 0.060 0.000 1.372 77 L HN 0.317 nan 8.230 nan 0.000 0.466 78 K N 0.391 120.736 120.400 -0.091 0.000 2.044 78 K HA -0.208 4.111 4.320 -0.001 0.000 0.210 78 K C 0.647 177.192 176.600 -0.092 0.000 1.049 78 K CA 1.317 57.551 56.287 -0.089 0.000 0.927 78 K CB 0.080 32.557 32.500 -0.038 0.000 0.713 78 K HN 0.400 nan 8.250 nan 0.000 0.443 79 D N 1.006 121.351 120.400 -0.092 0.000 3.350 79 D HA -0.227 4.412 4.640 -0.001 0.000 0.192 79 D C 0.293 176.511 176.300 -0.137 0.000 1.258 79 D CA 0.532 54.454 54.000 -0.130 0.000 0.762 79 D CB -0.604 40.042 40.800 -0.257 0.000 0.888 79 D HN 0.442 nan 8.370 nan 0.000 0.415 80 I N 1.382 121.918 120.570 -0.057 0.000 3.684 80 I HA -0.037 4.132 4.170 -0.001 0.000 0.304 80 I C 1.444 177.559 176.117 -0.003 0.000 1.278 80 I CA -0.113 61.171 61.300 -0.027 0.000 1.272 80 I CB 0.004 38.000 38.000 -0.005 0.000 1.029 80 I HN 0.104 nan 8.210 nan 0.000 0.458 81 R N 0.940 121.443 120.500 0.005 0.000 2.641 81 R HA 0.349 4.688 4.340 -0.001 0.000 0.269 81 R C -0.089 176.222 176.300 0.018 0.000 1.074 81 R CA 0.877 56.996 56.100 0.031 0.000 1.133 81 R CB 0.613 30.991 30.300 0.130 0.000 1.029 81 R HN 0.308 nan 8.270 nan 0.000 0.488 82 G N 3.199 111.887 108.800 -0.187 0.000 2.423 82 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.234 82 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.234 82 G C -0.873 173.580 174.900 -0.745 0.000 2.480 82 G CA -0.782 43.850 45.100 -0.780 0.000 0.953 82 G HN 0.476 nan 8.290 nan 0.000 0.575 83 K N 0.912 121.014 120.400 -0.498 0.000 2.412 83 K HA 0.387 4.707 4.320 -0.001 0.000 0.281 83 K C 0.960 177.422 176.600 -0.229 0.000 1.027 83 K CA -0.003 56.130 56.287 -0.257 0.000 0.989 83 K CB 1.240 33.656 32.500 -0.140 0.000 0.935 83 K HN 0.359 nan 8.250 nan 0.000 0.475 84 L N 1.510 122.714 121.223 -0.032 0.000 2.600 84 L HA 0.062 4.401 4.340 -0.001 0.000 0.221 84 L C 0.772 177.676 176.870 0.057 0.000 1.197 84 L CA 0.348 55.258 54.840 0.117 0.000 0.838 84 L CB 0.476 42.623 42.059 0.147 0.000 1.474 84 L HN 0.741 nan 8.230 nan 0.000 0.514 85 D N -2.160 118.267 120.400 0.045 0.000 1.927 85 D HA 0.182 4.821 4.640 -0.001 0.000 0.390 85 D C -0.805 175.490 176.300 -0.009 0.000 1.045 85 D CA 0.230 54.233 54.000 0.005 0.000 0.947 85 D CB 0.771 41.563 40.800 -0.012 0.000 1.818 85 D HN 0.147 nan 8.370 nan 0.000 0.543 86 K N 0.246 120.634 120.400 -0.021 0.000 2.508 86 K HA 0.423 4.742 4.320 -0.001 0.000 0.260 86 K C -1.792 174.810 176.600 0.002 0.000 0.949 86 K CA -0.647 55.623 56.287 -0.027 0.000 0.834 86 K CB 1.934 34.392 32.500 -0.070 0.000 1.365 86 K HN -0.204 nan 8.250 nan 0.000 0.437 87 D N 1.287 121.703 120.400 0.027 0.000 2.487 87 D HA -0.040 4.599 4.640 -0.001 0.000 0.243 87 D C -0.800 175.574 176.300 0.123 0.000 1.154 87 D CA 0.561 54.607 54.000 0.076 0.000 0.876 87 D CB 0.341 41.175 40.800 0.056 0.000 1.161 87 D HN 0.133 nan 8.370 nan 0.000 0.478 88 W N 2.947 124.224 121.300 -0.038 0.000 2.417 88 W HA 0.544 5.203 4.660 -0.001 0.000 0.317 88 W C -0.410 176.072 176.519 -0.063 0.000 1.121 88 W CA -1.032 56.272 57.345 -0.068 0.000 1.208 88 W CB 1.217 30.623 29.460 -0.089 0.000 1.253 88 W HN 0.181 nan 8.180 nan 0.000 0.533 89 S N 3.509 119.426 115.700 0.362 0.000 2.542 89 S HA 0.524 4.993 4.470 -0.001 0.000 0.276 89 S C -1.699 172.931 174.600 0.050 0.000 1.148 89 S CA -0.390 57.860 58.200 0.083 0.000 0.886 89 S CB 1.359 64.590 63.200 0.052 0.000 1.109 89 S HN 0.378 nan 8.310 nan 0.000 0.458 90 S N 2.978 118.651 115.700 -0.045 0.000 2.720 90 S HA 0.641 5.110 4.470 -0.001 0.000 0.278 90 S C -0.670 173.965 174.600 0.058 0.000 1.172 90 S CA -0.357 57.839 58.200 -0.007 0.000 1.019 90 S CB -0.202 63.015 63.200 0.028 0.000 1.049 90 S HN 1.091 nan 8.310 nan 0.000 0.483 91 F N 2.861 122.740 119.950 -0.117 0.000 2.953 91 F HA -0.231 4.296 4.527 -0.001 0.000 0.292 91 F C 1.502 177.197 175.800 -0.174 0.000 0.747 91 F CA 1.324 59.220 58.000 -0.174 0.000 1.222 91 F CB -1.386 37.387 39.000 -0.378 0.000 1.457 91 F HN 1.115 nan 8.300 nan 0.000 0.383 92 G N -0.898 107.896 108.800 -0.011 0.000 2.232 92 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.226 92 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.226 92 G C 0.004 174.890 174.900 -0.023 0.000 0.996 92 G CA -0.179 44.916 45.100 -0.008 0.000 0.626 92 G HN 0.311 nan 8.290 nan 0.000 0.509 93 I N 3.130 123.664 120.570 -0.061 0.000 2.294 93 I HA 0.283 4.452 4.170 -0.001 0.000 0.295 93 I C 0.213 176.305 176.117 -0.043 0.000 1.098 93 I CA -0.901 60.373 61.300 -0.045 0.000 1.277 93 I CB 0.629 38.591 38.000 -0.063 0.000 1.434 93 I HN 0.093 nan 8.210 nan 0.000 0.498 94 N N 6.704 125.388 118.700 -0.027 0.000 2.514 94 N HA 0.310 5.049 4.740 -0.001 0.000 0.277 94 N C 0.845 176.327 175.510 -0.047 0.000 1.126 94 N CA -0.021 53.015 53.050 -0.024 0.000 0.978 94 N CB 2.059 40.551 38.487 0.009 0.000 1.106 94 N HN 0.488 nan 8.380 nan 0.000 0.461 95 I N -0.149 120.377 120.570 -0.073 0.000 3.565 95 I HA 0.231 4.400 4.170 -0.001 0.000 0.287 95 I C 1.268 177.415 176.117 0.051 0.000 1.193 95 I CA 0.110 61.347 61.300 -0.105 0.000 1.402 95 I CB 0.403 38.136 38.000 -0.444 0.000 1.284 95 I HN 0.416 nan 8.210 nan 0.000 0.454 96 G N 0.785 109.674 108.800 0.149 0.000 2.672 96 G HA2 0.725 4.684 3.960 -0.001 0.000 0.292 96 G HA3 0.725 4.684 3.960 -0.001 0.000 0.292 96 G C -1.467 173.513 174.900 0.133 0.000 1.375 96 G CA -0.431 44.774 45.100 0.175 0.000 0.890 96 G HN -0.101 nan 8.290 nan 0.000 0.476 97 K N 0.321 120.781 120.400 0.101 0.000 2.565 97 K HA 0.666 4.985 4.320 -0.001 0.000 0.249 97 K C 0.535 177.169 176.600 0.056 0.000 0.958 97 K CA 0.377 56.706 56.287 0.069 0.000 0.806 97 K CB 2.093 34.624 32.500 0.052 0.000 1.194 97 K HN 1.407 nan 8.250 nan 0.000 0.434 98 A N 2.083 124.930 122.820 0.045 0.000 5.308 98 A HA -0.258 4.061 4.320 -0.001 0.000 0.321 98 A C 1.053 178.658 177.584 0.035 0.000 1.849 98 A CA 1.474 53.530 52.037 0.031 0.000 0.713 98 A CB -1.759 17.255 19.000 0.024 0.000 1.360 98 A HN 1.009 nan 8.150 nan 0.000 0.384 99 G N -0.161 108.655 108.800 0.026 0.000 3.949 99 G HA2 0.429 4.388 3.960 -0.001 0.000 0.295 99 G HA3 0.429 4.388 3.960 -0.001 0.000 0.295 99 G C -0.081 174.834 174.900 0.025 0.000 1.286 99 G CA 1.012 46.125 45.100 0.022 0.000 1.171 99 G HN 0.781 nan 8.290 nan 0.000 0.586 100 D N 0.872 121.298 120.400 0.044 0.000 2.423 100 D HA 0.131 4.770 4.640 -0.001 0.000 0.238 100 D C 0.043 176.369 176.300 0.043 0.000 1.142 100 D CA 0.613 54.642 54.000 0.048 0.000 0.884 100 D CB 1.047 41.889 40.800 0.070 0.000 1.199 100 D HN 0.013 nan 8.370 nan 0.000 0.438 101 T N 3.778 118.349 114.554 0.029 0.000 2.753 101 T HA 0.444 4.793 4.350 -0.001 0.000 0.297 101 T C 0.120 174.845 174.700 0.043 0.000 0.981 101 T CA -0.504 61.602 62.100 0.009 0.000 0.956 101 T CB 0.544 69.408 68.868 -0.007 0.000 0.936 101 T HN 0.247 nan 8.240 nan 0.000 0.463 102 I N 2.586 123.202 120.570 0.075 0.000 2.646 102 I HA 0.747 4.916 4.170 -0.001 0.000 0.299 102 I C 0.397 176.642 176.117 0.212 0.000 1.036 102 I CA -0.211 61.180 61.300 0.152 0.000 1.074 102 I CB 1.765 39.906 38.000 0.236 0.000 1.258 102 I HN 0.674 nan 8.210 nan 0.000 0.430 103 G N 5.380 114.270 108.800 0.149 0.000 2.705 103 G HA2 0.436 4.395 3.960 -0.001 0.000 0.299 103 G HA3 0.436 4.395 3.960 -0.001 0.000 0.299 103 G C 0.718 175.558 174.900 -0.100 0.000 1.315 103 G CA -0.500 44.615 45.100 0.026 0.000 1.045 103 G HN 0.658 nan 8.290 nan 0.000 0.517 104 I N -0.945 119.237 120.570 -0.647 0.000 2.090 104 I HA -0.100 4.069 4.170 -0.001 0.000 0.236 104 I C 1.944 177.756 176.117 -0.508 0.000 1.064 104 I CA 1.316 62.085 61.300 -0.885 0.000 1.324 104 I CB -0.244 36.943 38.000 -1.354 0.000 1.044 104 I HN 0.316 nan 8.210 nan 0.000 0.399 105 F N 0.498 120.266 119.950 -0.303 0.000 2.802 105 F HA -0.048 4.478 4.527 -0.001 0.000 0.302 105 F C 0.935 176.683 175.800 -0.086 0.000 1.211 105 F CA 0.428 58.309 58.000 -0.199 0.000 1.431 105 F CB -0.510 38.285 39.000 -0.341 0.000 1.114 105 F HN 0.052 nan 8.300 nan 0.000 0.567 106 D N 1.892 122.312 120.400 0.033 0.000 2.608 106 D HA 0.212 4.851 4.640 -0.001 0.000 0.224 106 D C -0.544 175.761 176.300 0.009 0.000 1.123 106 D CA 0.264 54.290 54.000 0.044 0.000 1.030 106 D CB -0.076 40.751 40.800 0.045 0.000 1.093 106 D HN 0.230 nan 8.370 nan 0.000 0.497 107 L N -0.942 120.290 121.223 0.016 0.000 2.367 107 L HA 0.206 4.546 4.340 -0.001 0.000 0.263 107 L C -0.209 176.646 176.870 -0.026 0.000 1.533 107 L CA -0.980 53.847 54.840 -0.021 0.000 0.761 107 L CB 0.337 42.361 42.059 -0.057 0.000 0.943 107 L HN -0.162 nan 8.230 nan 0.000 0.526 108 V N -0.703 119.216 119.914 0.009 0.000 6.244 108 V HA -0.233 3.886 4.120 -0.001 0.000 0.295 108 V C 0.714 176.825 176.094 0.028 0.000 0.550 108 V CA 1.311 63.616 62.300 0.009 0.000 0.756 108 V CB -1.760 30.050 31.823 -0.021 0.000 0.665 108 V HN 0.996 nan 8.190 nan 0.000 0.592 109 S N 3.759 119.505 115.700 0.075 0.000 2.499 109 S HA 0.725 5.194 4.470 -0.001 0.000 0.275 109 S C -0.247 174.380 174.600 0.046 0.000 1.257 109 S CA -0.573 57.685 58.200 0.096 0.000 1.050 109 S CB 0.572 63.890 63.200 0.197 0.000 0.937 109 S HN 0.536 nan 8.310 nan 0.000 0.490 110 L N 5.347 126.607 121.223 0.062 0.000 2.346 110 L HA 0.531 4.870 4.340 -0.001 0.000 0.276 110 L C -0.079 176.826 176.870 0.058 0.000 1.006 110 L CA -1.194 53.700 54.840 0.091 0.000 0.817 110 L CB 1.694 43.892 42.059 0.232 0.000 1.272 110 L HN 0.507 nan 8.230 nan 0.000 0.421 111 K N 2.408 122.793 120.400 -0.025 0.000 2.379 111 K HA 0.408 4.728 4.320 -0.001 0.000 0.284 111 K C 0.082 176.643 176.600 -0.065 0.000 1.044 111 K CA -0.201 56.037 56.287 -0.082 0.000 0.974 111 K CB 1.166 33.602 32.500 -0.106 0.000 0.962 111 K HN 0.649 nan 8.250 nan 0.000 0.474 112 A N 4.102 126.887 122.820 -0.059 0.000 2.386 112 A HA 0.189 4.508 4.320 -0.001 0.000 0.246 112 A C 0.541 178.067 177.584 -0.097 0.000 1.089 112 A CA -0.447 51.558 52.037 -0.054 0.000 0.790 112 A CB 0.121 19.100 19.000 -0.035 0.000 1.042 112 A HN 0.731 nan 8.150 nan 0.000 0.497 113 L N 0.478 121.638 121.223 -0.105 0.000 2.456 113 L HA 0.112 4.451 4.340 -0.001 0.000 0.246 113 L C 0.702 177.519 176.870 -0.088 0.000 1.238 113 L CA -0.354 54.423 54.840 -0.105 0.000 0.826 113 L CB 0.183 42.179 42.059 -0.104 0.000 1.150 113 L HN 0.875 nan 8.230 nan 0.000 0.514 114 D N 0.382 120.734 120.400 -0.080 0.000 2.341 114 D HA 0.334 4.974 4.640 -0.001 0.000 0.245 114 D C 0.139 176.398 176.300 -0.068 0.000 1.106 114 D CA 0.115 54.073 54.000 -0.071 0.000 0.905 114 D CB 1.408 42.172 40.800 -0.060 0.000 1.202 114 D HN 0.696 nan 8.370 nan 0.000 0.426 115 G N 0.666 109.425 108.800 -0.069 0.000 2.602 115 G HA2 0.019 3.979 3.960 -0.001 0.000 0.291 115 G HA3 0.019 3.979 3.960 -0.001 0.000 0.291 115 G C -0.364 174.483 174.900 -0.089 0.000 0.988 115 G CA -0.427 44.633 45.100 -0.068 0.000 1.295 115 G HN 0.516 nan 8.290 nan 0.000 0.630 116 V N 3.441 123.296 119.914 -0.098 0.000 2.740 116 V HA 0.134 4.253 4.120 -0.001 0.000 0.303 116 V C 1.983 177.999 176.094 -0.130 0.000 1.054 116 V CA -0.536 61.680 62.300 -0.139 0.000 1.106 116 V CB 1.228 32.973 31.823 -0.131 0.000 0.957 116 V HN 0.566 nan 8.190 nan 0.000 0.486 117 L N 5.534 126.649 121.223 -0.181 0.000 1.943 117 L HA -0.027 4.312 4.340 -0.001 0.000 0.215 117 L C 0.270 177.109 176.870 -0.051 0.000 1.074 117 L CA 2.741 57.518 54.840 -0.105 0.000 0.759 117 L CB -2.071 39.930 42.059 -0.097 0.000 0.888 117 L HN 0.712 nan 8.230 nan 0.000 0.433 118 P HA 0.067 nan 4.420 nan 0.000 0.193 118 P C 0.490 177.772 177.300 -0.030 0.000 1.168 118 P CA 0.630 63.716 63.100 -0.025 0.000 0.844 118 P CB 0.503 32.190 31.700 -0.022 0.000 0.699 119 D N -2.468 117.900 120.400 -0.053 0.000 2.119 119 D HA 0.266 4.905 4.640 -0.001 0.000 0.311 119 D C -0.049 176.262 176.300 0.017 0.000 1.155 119 D CA 1.077 55.090 54.000 0.022 0.000 1.036 119 D CB 0.420 41.289 40.800 0.115 0.000 1.855 119 D HN 0.444 nan 8.370 nan 0.000 0.523 120 G N 0.409 109.240 108.800 0.052 0.000 3.039 120 G HA2 0.256 4.215 3.960 -0.001 0.000 0.686 120 G HA3 0.256 4.215 3.960 -0.001 0.000 0.686 120 G C -0.242 174.834 174.900 0.293 0.000 1.066 120 G CA -0.482 44.720 45.100 0.170 0.000 0.774 120 G HN 1.104 nan 8.290 nan 0.000 0.591 121 V N 0.216 120.331 119.914 0.335 0.000 3.556 121 V HA 0.033 4.152 4.120 -0.001 0.000 0.463 121 V C 1.227 177.380 176.094 0.099 0.000 0.681 121 V CA 2.177 64.580 62.300 0.172 0.000 1.957 121 V CB -1.478 30.405 31.823 0.101 0.000 2.397 121 V HN 2.787 nan 8.190 nan 0.000 0.496 122 S N 1.847 117.509 115.700 -0.064 0.000 5.026 122 S HA 0.296 4.765 4.470 -0.001 0.000 0.144 122 S C 0.156 174.635 174.600 -0.202 0.000 1.017 122 S CA 0.377 58.444 58.200 -0.220 0.000 1.275 122 S CB 0.489 63.327 63.200 -0.603 0.000 2.035 122 S HN 0.787 nan 8.310 nan 0.000 0.769 123 D N 1.926 122.155 120.400 -0.285 0.000 2.458 123 D HA 0.570 5.209 4.640 -0.001 0.000 0.243 123 D C 0.239 176.457 176.300 -0.136 0.000 1.146 123 D CA 0.737 54.614 54.000 -0.205 0.000 0.877 123 D CB 1.387 42.047 40.800 -0.233 0.000 1.176 123 D HN 0.642 nan 8.370 nan 0.000 0.461 124 A N 2.944 125.698 122.820 -0.111 0.000 2.589 124 A HA 0.102 4.421 4.320 -0.001 0.000 0.283 124 A C 1.661 179.196 177.584 -0.082 0.000 1.187 124 A CA -0.036 51.955 52.037 -0.077 0.000 0.957 124 A CB 0.190 19.159 19.000 -0.052 0.000 1.175 124 A HN 0.451 nan 8.150 nan 0.000 0.532 125 S N -0.115 115.511 115.700 -0.122 0.000 2.357 125 S HA 0.050 4.520 4.470 -0.001 0.000 0.221 125 S C 1.231 175.758 174.600 -0.122 0.000 1.031 125 S CA 0.537 58.659 58.200 -0.131 0.000 0.982 125 S CB -0.148 62.940 63.200 -0.187 0.000 0.853 125 S HN 0.490 nan 8.310 nan 0.000 0.458 126 R N 2.247 122.652 120.500 -0.158 0.000 2.500 126 R HA 0.283 4.623 4.340 -0.001 0.000 0.275 126 R C 0.530 176.820 176.300 -0.016 0.000 1.051 126 R CA 0.075 56.121 56.100 -0.090 0.000 1.088 126 R CB 0.863 31.092 30.300 -0.118 0.000 1.063 126 R HN 0.565 nan 8.270 nan 0.000 0.511 127 T N -1.902 112.672 114.554 0.034 0.000 2.732 127 T HA 0.038 4.388 4.350 -0.001 0.000 0.287 127 T C 0.973 175.714 174.700 0.068 0.000 0.993 127 T CA -0.494 61.637 62.100 0.051 0.000 0.966 127 T CB 0.673 69.581 68.868 0.067 0.000 1.047 127 T HN 0.375 nan 8.240 nan 0.000 0.527 128 S N -0.419 115.322 115.700 0.070 0.000 2.573 128 S HA 0.424 4.893 4.470 -0.001 0.000 0.244 128 S C 0.778 175.434 174.600 0.094 0.000 0.984 128 S CA -0.499 57.748 58.200 0.079 0.000 1.001 128 S CB -1.311 61.926 63.200 0.062 0.000 0.788 128 S HN 0.955 nan 8.310 nan 0.000 0.456 129 A N 2.491 125.377 122.820 0.110 0.000 2.785 129 A HA 0.182 4.502 4.320 -0.001 0.000 0.294 129 A C 1.394 179.060 177.584 0.137 0.000 1.597 129 A CA -0.174 51.937 52.037 0.122 0.000 1.283 129 A CB -0.266 18.820 19.000 0.144 0.000 1.088 129 A HN 0.755 nan 8.150 nan 0.000 0.568 130 D N 2.165 122.635 120.400 0.116 0.000 2.156 130 D HA -0.237 4.402 4.640 -0.001 0.000 0.190 130 D C 0.396 176.766 176.300 0.117 0.000 0.998 130 D CA 1.485 55.553 54.000 0.113 0.000 0.842 130 D CB -0.507 40.339 40.800 0.077 0.000 0.974 130 D HN 0.530 nan 8.370 nan 0.000 0.447 131 D N 0.727 121.192 120.400 0.108 0.000 2.367 131 D HA 0.116 4.755 4.640 -0.001 0.000 0.255 131 D C 0.386 176.807 176.300 0.202 0.000 1.300 131 D CA 0.043 54.124 54.000 0.136 0.000 0.959 131 D CB 0.578 41.439 40.800 0.102 0.000 1.064 131 D HN 0.175 nan 8.370 nan 0.000 0.509 132 K N 2.800 123.344 120.400 0.240 0.000 4.501 132 K HA 0.359 4.678 4.320 -0.001 0.000 0.199 132 K C 0.600 177.431 176.600 0.386 0.000 1.152 132 K CA -0.304 56.148 56.287 0.275 0.000 1.896 132 K CB 0.427 33.025 32.500 0.163 0.000 2.663 132 K HN 0.559 nan 8.250 nan 0.000 0.544 133 W N -0.872 120.539 121.300 0.185 0.000 1.686 133 W HA 0.173 4.832 4.660 -0.001 0.000 0.209 133 W C 0.650 177.239 176.519 0.116 0.000 0.828 133 W CA -0.199 57.211 57.345 0.109 0.000 0.960 133 W CB -0.107 29.383 29.460 0.049 0.000 0.883 133 W HN 0.136 nan 8.180 nan 0.000 0.533 134 L N 2.606 123.490 121.223 -0.565 0.000 2.270 134 L HA 0.164 4.504 4.340 -0.001 0.000 0.210 134 L C -0.646 176.286 176.870 0.104 0.000 1.104 134 L CA 0.800 55.339 54.840 -0.501 0.000 0.804 134 L CB -2.098 39.570 42.059 -0.651 0.000 0.937 134 L HN -0.248 nan 8.230 nan 0.000 0.450 135 P HA -0.146 nan 4.420 nan 0.000 0.218 135 P C 2.182 179.673 177.300 0.318 0.000 1.149 135 P CA 1.108 64.391 63.100 0.305 0.000 0.817 135 P CB 0.246 32.172 31.700 0.377 0.000 0.785 136 L N -2.161 119.094 121.223 0.053 0.000 1.973 136 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 136 L C 2.478 179.386 176.870 0.064 0.000 1.073 136 L CA 1.542 56.210 54.840 -0.287 0.000 0.746 136 L CB -0.970 40.671 42.059 -0.697 0.000 0.891 136 L HN -0.110 nan 8.230 nan 0.000 0.433 137 Y N 0.432 120.728 120.300 -0.006 0.000 2.108 137 Y HA -0.395 4.154 4.550 -0.001 0.000 0.274 137 Y C 2.333 178.278 175.900 0.075 0.000 1.229 137 Y CA 2.218 60.343 58.100 0.041 0.000 1.129 137 Y CB -0.495 37.966 38.460 0.003 0.000 0.946 137 Y HN 0.127 nan 8.280 nan 0.000 0.509 138 L N -1.119 120.257 121.223 0.256 0.000 2.056 138 L HA -0.249 4.090 4.340 -0.001 0.000 0.207 138 L C 2.433 179.562 176.870 0.431 0.000 1.078 138 L CA 1.250 56.316 54.840 0.376 0.000 0.749 138 L CB -0.740 41.591 42.059 0.452 0.000 0.901 138 L HN 0.268 nan 8.230 nan 0.000 0.433 139 L N -0.224 121.183 121.223 0.307 0.000 2.056 139 L HA -0.102 4.237 4.340 -0.001 0.000 0.207 139 L C 2.709 179.726 176.870 0.245 0.000 1.078 139 L CA 1.325 56.322 54.840 0.261 0.000 0.749 139 L CB -1.200 40.966 42.059 0.179 0.000 0.901 139 L HN 0.309 nan 8.230 nan 0.000 0.433 140 G N 0.315 109.183 108.800 0.114 0.000 2.448 140 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.219 140 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.219 140 G C 1.420 176.271 174.900 -0.082 0.000 1.127 140 G CA 0.282 45.398 45.100 0.028 0.000 0.766 140 G HN 0.291 nan 8.290 nan 0.000 0.552 141 L N -0.305 120.787 121.223 -0.219 0.000 2.693 141 L HA 0.192 4.532 4.340 -0.001 0.000 0.242 141 L C 1.773 178.636 176.870 -0.010 0.000 1.157 141 L CA 0.037 54.528 54.840 -0.582 0.000 0.929 141 L CB -0.324 40.973 42.059 -1.270 0.000 1.103 141 L HN 0.389 nan 8.230 nan 0.000 0.430 142 Y N 1.191 121.564 120.300 0.122 0.000 2.506 142 Y HA -0.047 4.503 4.550 -0.001 0.000 0.287 142 Y C 2.601 178.600 175.900 0.165 0.000 1.147 142 Y CA 0.303 58.564 58.100 0.268 0.000 1.241 142 Y CB 0.284 38.950 38.460 0.344 0.000 1.279 142 Y HN 0.106 nan 8.280 nan 0.000 0.527 143 R N 0.161 120.728 120.500 0.111 0.000 2.316 143 R HA 0.019 4.358 4.340 -0.001 0.000 0.202 143 R C 0.791 177.094 176.300 0.006 0.000 1.029 143 R CA 1.464 57.566 56.100 0.003 0.000 1.018 143 R CB -0.767 29.601 30.300 0.114 0.000 0.888 143 R HN 0.314 nan 8.270 nan 0.000 0.471 144 V N -0.026 119.914 119.914 0.043 0.000 2.403 144 V HA 0.130 4.249 4.120 -0.001 0.000 0.239 144 V C 2.279 178.414 176.094 0.068 0.000 1.041 144 V CA 1.495 63.855 62.300 0.100 0.000 1.051 144 V CB -0.743 31.190 31.823 0.184 0.000 0.704 144 V HN 0.561 nan 8.190 nan 0.000 0.472 145 G N -0.212 108.651 108.800 0.105 0.000 2.653 145 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.212 145 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.212 145 G C 1.604 176.455 174.900 -0.082 0.000 1.138 145 G CA 0.186 45.283 45.100 -0.005 0.000 0.782 145 G HN 0.253 nan 8.290 nan 0.000 0.535 146 R N 0.034 120.463 120.500 -0.119 0.000 2.173 146 R HA 0.044 4.383 4.340 -0.001 0.000 0.208 146 R C 1.813 178.066 176.300 -0.078 0.000 1.035 146 R CA 0.953 56.966 56.100 -0.144 0.000 1.004 146 R CB -0.366 29.785 30.300 -0.248 0.000 0.917 146 R HN 0.492 nan 8.270 nan 0.000 0.462 147 T N -1.861 112.664 114.554 -0.049 0.000 2.810 147 T HA 0.184 4.533 4.350 -0.001 0.000 0.277 147 T C 0.928 175.603 174.700 -0.043 0.000 0.973 147 T CA -0.386 61.705 62.100 -0.016 0.000 0.949 147 T CB 2.058 70.948 68.868 0.038 0.000 1.075 147 T HN -0.074 nan 8.240 nan 0.000 0.537 148 Q N -0.952 118.839 119.800 -0.015 0.000 2.546 148 Q HA 0.237 4.576 4.340 -0.001 0.000 0.226 148 Q C 0.159 176.170 176.000 0.018 0.000 0.769 148 Q CA 0.049 55.822 55.803 -0.050 0.000 0.954 148 Q CB 0.112 28.824 28.738 -0.043 0.000 1.319 148 Q HN 0.558 nan 8.270 nan 0.000 0.534 149 M N 2.775 122.420 119.600 0.075 0.000 2.240 149 M HA 0.028 4.508 4.480 -0.001 0.000 0.317 149 M C -1.534 174.913 176.300 0.244 0.000 1.087 149 M CA -1.495 53.872 55.300 0.111 0.000 1.176 149 M CB -0.311 32.329 32.600 0.067 0.000 1.439 149 M HN -0.119 nan 8.290 nan 0.000 0.452 150 P HA -0.274 nan 4.420 nan 0.000 0.219 150 P C 1.001 178.278 177.300 -0.038 0.000 1.147 150 P CA 1.315 64.481 63.100 0.108 0.000 0.821 150 P CB -0.126 31.595 31.700 0.036 0.000 0.771 151 E N -0.036 120.181 120.200 0.028 0.000 2.209 151 E HA -0.203 4.147 4.350 -0.001 0.000 0.196 151 E C 1.958 178.543 176.600 -0.025 0.000 0.993 151 E CA 0.942 57.334 56.400 -0.013 0.000 0.819 151 E CB -0.563 29.149 29.700 0.021 0.000 0.745 151 E HN 0.432 nan 8.360 nan 0.000 0.477 152 Y N 0.276 120.573 120.300 -0.006 0.000 2.348 152 Y HA -0.216 4.333 4.550 -0.001 0.000 0.285 152 Y C 2.100 178.003 175.900 0.005 0.000 1.173 152 Y CA 1.509 59.609 58.100 -0.000 0.000 1.263 152 Y CB -0.745 37.715 38.460 0.001 0.000 0.974 152 Y HN -0.093 nan 8.280 nan 0.000 0.547 153 R N 1.414 121.484 120.500 -0.718 0.000 2.127 153 R HA -0.144 4.195 4.340 -0.001 0.000 0.238 153 R C 2.307 178.473 176.300 -0.224 0.000 1.134 153 R CA 1.881 57.649 56.100 -0.553 0.000 0.975 153 R CB -0.368 29.643 30.300 -0.482 0.000 0.865 153 R HN 0.549 nan 8.270 nan 0.000 0.447 154 K N -0.132 120.178 120.400 -0.149 0.000 2.116 154 K HA -0.073 4.246 4.320 -0.001 0.000 0.203 154 K C 1.460 178.025 176.600 -0.058 0.000 1.052 154 K CA 1.271 57.506 56.287 -0.087 0.000 0.952 154 K CB 0.137 32.599 32.500 -0.063 0.000 0.729 154 K HN 0.063 nan 8.250 nan 0.000 0.446 155 K N 0.300 120.685 120.400 -0.025 0.000 2.296 155 K HA -0.055 4.265 4.320 -0.001 0.000 0.200 155 K C 1.769 178.377 176.600 0.015 0.000 1.048 155 K CA 0.330 56.622 56.287 0.008 0.000 0.966 155 K CB 0.110 32.641 32.500 0.052 0.000 0.754 155 K HN 0.047 nan 8.250 nan 0.000 0.466 156 L N 0.619 121.861 121.223 0.030 0.000 2.240 156 L HA 0.029 4.368 4.340 -0.001 0.000 0.211 156 L C 1.635 178.501 176.870 -0.007 0.000 1.106 156 L CA 1.436 56.303 54.840 0.046 0.000 0.793 156 L CB -0.057 42.081 42.059 0.131 0.000 0.927 156 L HN 0.134 nan 8.230 nan 0.000 0.446 157 M N -1.045 118.530 119.600 -0.042 0.000 2.619 157 M HA -0.083 4.397 4.480 -0.001 0.000 0.251 157 M C 1.350 177.597 176.300 -0.090 0.000 1.106 157 M CA 0.660 55.919 55.300 -0.067 0.000 1.086 157 M CB -0.394 32.154 32.600 -0.087 0.000 1.465 157 M HN 0.229 nan 8.290 nan 0.000 0.506 158 D N 0.939 121.285 120.400 -0.091 0.000 2.081 158 D HA -0.117 4.522 4.640 -0.001 0.000 0.194 158 D C 2.069 178.310 176.300 -0.098 0.000 0.986 158 D CA 2.026 55.939 54.000 -0.145 0.000 0.837 158 D CB -0.330 40.400 40.800 -0.116 0.000 0.985 158 D HN 0.289 nan 8.370 nan 0.000 0.448 159 G N 0.325 109.105 108.800 -0.034 0.000 2.503 159 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.221 159 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.221 159 G C 1.591 176.607 174.900 0.193 0.000 1.131 159 G CA 1.222 46.364 45.100 0.070 0.000 0.756 159 G HN 0.319 nan 8.290 nan 0.000 0.572 160 L N 0.728 122.006 121.223 0.092 0.000 1.938 160 L HA -0.001 4.339 4.340 -0.001 0.000 0.212 160 L C 3.383 180.215 176.870 -0.063 0.000 1.085 160 L CA 2.912 57.766 54.840 0.023 0.000 0.760 160 L CB -0.913 41.110 42.059 -0.060 0.000 0.888 160 L HN 0.337 nan 8.230 nan 0.000 0.433 161 T N -2.892 111.596 114.554 -0.109 0.000 2.788 161 T HA -0.135 4.215 4.350 -0.001 0.000 0.268 161 T C 1.591 176.226 174.700 -0.109 0.000 1.044 161 T CA 1.771 63.793 62.100 -0.129 0.000 1.139 161 T CB -0.818 67.967 68.868 -0.139 0.000 0.867 161 T HN 0.385 nan 8.240 nan 0.000 0.454 162 N N 1.225 119.844 118.700 -0.136 0.000 2.457 162 N HA 0.091 4.830 4.740 -0.001 0.000 0.180 162 N C 1.987 177.519 175.510 0.037 0.000 1.050 162 N CA 0.672 53.627 53.050 -0.159 0.000 0.906 162 N CB -0.061 38.088 38.487 -0.564 0.000 0.968 162 N HN 0.636 nan 8.380 nan 0.000 0.445 163 Q N -0.801 119.029 119.800 0.049 0.000 2.442 163 Q HA 0.114 4.454 4.340 -0.001 0.000 0.228 163 Q C 2.027 178.056 176.000 0.048 0.000 0.902 163 Q CA 0.338 56.210 55.803 0.115 0.000 0.933 163 Q CB -0.108 28.768 28.738 0.230 0.000 1.071 163 Q HN 0.497 nan 8.270 nan 0.000 0.562 164 C N 2.323 121.586 119.300 -0.063 0.000 2.392 164 C HA -0.139 4.321 4.460 -0.001 0.000 0.276 164 C C 0.904 175.847 174.990 -0.078 0.000 1.212 164 C CA 0.476 59.399 59.018 -0.158 0.000 1.791 164 C CB -0.926 26.704 27.740 -0.184 0.000 2.063 164 C HN 0.218 nan 8.230 nan 0.000 0.481 165 K N 0.668 121.052 120.400 -0.026 0.000 2.438 165 K HA -0.051 4.268 4.320 -0.001 0.000 0.270 165 K C 0.958 177.577 176.600 0.032 0.000 1.095 165 K CA 1.163 57.457 56.287 0.011 0.000 1.174 165 K CB -0.114 32.419 32.500 0.056 0.000 0.830 165 K HN 0.714 nan 8.250 nan 0.000 0.487 166 M N 0.630 120.241 119.600 0.019 0.000 2.880 166 M HA -0.290 4.189 4.480 -0.001 0.000 0.173 166 M C 0.469 176.790 176.300 0.036 0.000 0.657 166 M CA 1.304 56.624 55.300 0.033 0.000 0.661 166 M CB -0.970 31.664 32.600 0.056 0.000 2.393 166 M HN 0.534 nan 8.290 nan 0.000 0.280 167 I N -0.583 120.001 120.570 0.022 0.000 3.904 167 I HA 0.224 4.393 4.170 -0.001 0.000 0.333 167 I C 0.528 176.607 176.117 -0.064 0.000 1.361 167 I CA 0.080 61.395 61.300 0.025 0.000 1.116 167 I CB -0.951 37.108 38.000 0.099 0.000 1.028 167 I HN 0.491 nan 8.210 nan 0.000 0.398 168 N N 3.058 121.714 118.700 -0.073 0.000 2.527 168 N HA -0.209 4.530 4.740 -0.001 0.000 0.293 168 N C -0.144 175.268 175.510 -0.164 0.000 1.283 168 N CA 0.655 53.651 53.050 -0.089 0.000 0.702 168 N CB 0.108 38.570 38.487 -0.042 0.000 0.937 168 N HN 0.419 nan 8.380 nan 0.000 0.536 169 E N 0.436 120.512 120.200 -0.206 0.000 2.433 169 E HA 0.459 4.808 4.350 -0.001 0.000 0.264 169 E C -0.455 176.029 176.600 -0.193 0.000 0.960 169 E CA -0.225 56.000 56.400 -0.292 0.000 0.866 169 E CB 1.263 30.628 29.700 -0.558 0.000 1.615 169 E HN 0.627 nan 8.360 nan 0.000 0.442 170 Q N -0.895 118.791 119.800 -0.190 0.000 3.224 170 Q HA 0.446 4.786 4.340 -0.001 0.000 0.357 170 Q C -0.399 175.555 176.000 -0.077 0.000 0.848 170 Q CA -0.734 55.031 55.803 -0.063 0.000 0.841 170 Q CB 0.539 29.311 28.738 0.056 0.000 1.776 170 Q HN 0.224 nan 8.270 nan 0.000 0.406 171 F N 1.698 121.601 119.950 -0.078 0.000 2.545 171 F HA 0.154 4.680 4.527 -0.001 0.000 0.348 171 F C 0.682 176.453 175.800 -0.048 0.000 1.163 171 F CA 0.441 58.415 58.000 -0.044 0.000 1.331 171 F CB 0.483 39.475 39.000 -0.013 0.000 1.138 171 F HN 0.258 nan 8.300 nan 0.000 0.602 172 E N 1.556 121.854 120.200 0.164 0.000 2.263 172 E HA 0.288 4.637 4.350 -0.001 0.000 0.264 172 E C -2.335 174.383 176.600 0.195 0.000 0.923 172 E CA -2.314 54.158 56.400 0.119 0.000 0.802 172 E CB 0.545 30.327 29.700 0.138 0.000 1.228 172 E HN 0.173 nan 8.360 nan 0.000 0.417 173 P HA -0.137 nan 4.420 nan 0.000 0.128 173 P C -0.349 177.061 177.300 0.182 0.000 0.697 173 P CA 0.640 63.831 63.100 0.152 0.000 1.191 173 P CB -0.489 31.303 31.700 0.155 0.000 1.488 174 L N 2.820 124.134 121.223 0.153 0.000 2.574 174 L HA 0.093 4.432 4.340 -0.001 0.000 0.281 174 L C 0.775 177.715 176.870 0.117 0.000 1.212 174 L CA 0.186 55.109 54.840 0.139 0.000 1.082 174 L CB -0.109 42.014 42.059 0.106 0.000 1.362 174 L HN 0.119 nan 8.230 nan 0.000 0.451 175 V N 5.126 125.119 119.914 0.133 0.000 2.525 175 V HA 0.539 4.659 4.120 -0.001 0.000 0.299 175 V C -2.181 173.965 176.094 0.087 0.000 1.034 175 V CA -1.700 60.663 62.300 0.105 0.000 0.863 175 V CB 2.191 34.082 31.823 0.113 0.000 0.999 175 V HN 0.408 nan 8.190 nan 0.000 0.423 176 P HA 0.275 nan 4.420 nan 0.000 0.266 176 P C -0.910 176.360 177.300 -0.050 0.000 1.215 176 P CA 0.335 63.446 63.100 0.018 0.000 0.763 176 P CB 0.415 32.124 31.700 0.014 0.000 0.806 177 E N 2.492 122.616 120.200 -0.126 0.000 2.212 177 E HA 0.592 4.941 4.350 -0.001 0.000 0.268 177 E C -0.982 175.418 176.600 -0.334 0.000 0.902 177 E CA -1.019 55.198 56.400 -0.306 0.000 0.779 177 E CB 1.816 31.153 29.700 -0.605 0.000 1.172 177 E HN 0.535 nan 8.360 nan 0.000 0.409 178 G N 3.461 112.070 108.800 -0.319 0.000 2.965 178 G HA2 0.259 4.219 3.960 -0.001 0.000 0.301 178 G HA3 0.259 4.219 3.960 -0.001 0.000 0.301 178 G C -0.329 174.429 174.900 -0.238 0.000 1.878 178 G CA -0.660 44.276 45.100 -0.273 0.000 0.828 178 G HN 0.690 nan 8.290 nan 0.000 0.435 179 R N 0.642 120.970 120.500 -0.286 0.000 3.610 179 R HA -0.191 4.148 4.340 -0.001 0.000 0.274 179 R C 0.242 176.442 176.300 -0.166 0.000 1.123 179 R CA 1.470 57.443 56.100 -0.212 0.000 0.747 179 R CB -0.560 29.654 30.300 -0.142 0.000 1.149 179 R HN 0.527 nan 8.270 nan 0.000 0.471 180 D N -2.043 118.231 120.400 -0.210 0.000 2.212 180 D HA 0.126 4.765 4.640 -0.001 0.000 0.311 180 D C 1.197 177.421 176.300 -0.128 0.000 1.091 180 D CA 0.279 54.200 54.000 -0.131 0.000 0.910 180 D CB 0.032 40.771 40.800 -0.102 0.000 1.707 180 D HN 0.009 nan 8.370 nan 0.000 0.522 181 I N 0.636 121.051 120.570 -0.259 0.000 2.405 181 I HA -0.033 4.136 4.170 -0.001 0.000 0.236 181 I C 1.480 177.433 176.117 -0.274 0.000 1.071 181 I CA 0.985 62.165 61.300 -0.200 0.000 1.398 181 I CB -0.186 37.688 38.000 -0.210 0.000 1.162 181 I HN -0.020 nan 8.210 nan 0.000 0.432 182 F N -1.509 118.079 119.950 -0.604 0.000 2.735 182 F HA 0.474 5.000 4.527 -0.001 0.000 0.308 182 F C 0.924 176.152 175.800 -0.953 0.000 1.112 182 F CA -0.821 56.278 58.000 -1.502 0.000 1.235 182 F CB -1.128 36.706 39.000 -1.944 0.000 1.027 182 F HN -0.075 nan 8.300 nan 0.000 0.528 183 D N 1.542 121.645 120.400 -0.494 0.000 2.110 183 D HA -0.119 4.521 4.640 -0.001 0.000 0.202 183 D C 2.455 178.746 176.300 -0.014 0.000 0.975 183 D CA 1.978 55.845 54.000 -0.221 0.000 0.839 183 D CB -0.448 40.201 40.800 -0.251 0.000 0.996 183 D HN 0.229 nan 8.370 nan 0.000 0.464 184 V N -1.316 118.615 119.914 0.028 0.000 3.330 184 V HA -0.123 3.996 4.120 -0.001 0.000 0.273 184 V C 1.242 177.509 176.094 0.289 0.000 1.179 184 V CA 0.596 62.980 62.300 0.141 0.000 1.174 184 V CB -1.173 30.718 31.823 0.114 0.000 0.794 184 V HN 0.156 nan 8.190 nan 0.000 0.527 185 W N 1.976 123.274 121.300 -0.003 0.000 2.402 185 W HA 0.188 4.848 4.660 -0.000 0.000 0.286 185 W C 2.578 179.166 176.519 0.116 0.000 1.221 185 W CA 0.960 58.231 57.345 -0.123 0.000 1.257 185 W CB -1.313 27.907 29.460 -0.400 0.000 1.120 185 W HN 0.391 nan 8.180 nan 0.000 0.551 186 G N -0.164 108.933 108.800 0.494 0.000 2.432 186 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.219 186 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.219 186 G C 1.477 176.574 174.900 0.328 0.000 1.135 186 G CA 0.899 46.308 45.100 0.514 0.000 0.767 186 G HN 0.296 nan 8.290 nan 0.000 0.550 187 N N 0.715 119.552 118.700 0.229 0.000 2.571 187 N HA -0.062 4.677 4.740 -0.001 0.000 0.189 187 N C -0.362 175.230 175.510 0.137 0.000 1.154 187 N CA 0.118 53.259 53.050 0.152 0.000 0.907 187 N CB -0.017 38.536 38.487 0.110 0.000 0.977 187 N HN 0.254 nan 8.380 nan 0.000 0.449 188 D N 0.447 120.952 120.400 0.176 0.000 2.411 188 D HA 0.096 4.736 4.640 -0.001 0.000 0.225 188 D C 0.554 176.941 176.300 0.144 0.000 1.156 188 D CA -0.202 53.881 54.000 0.138 0.000 0.874 188 D CB 1.062 41.928 40.800 0.110 0.000 1.034 188 D HN 0.027 nan 8.370 nan 0.000 0.502 189 S N 3.754 119.506 115.700 0.088 0.000 2.389 189 S HA -0.220 4.249 4.470 -0.001 0.000 0.231 189 S C 1.544 176.170 174.600 0.045 0.000 1.052 189 S CA 1.093 59.323 58.200 0.050 0.000 1.053 189 S CB -0.067 63.138 63.200 0.008 0.000 0.886 189 S HN 0.613 nan 8.310 nan 0.000 0.456 190 N N 0.219 118.953 118.700 0.057 0.000 2.216 190 N HA -0.040 4.700 4.740 -0.001 0.000 0.183 190 N C 1.474 177.044 175.510 0.101 0.000 1.017 190 N CA 0.983 54.066 53.050 0.056 0.000 0.861 190 N CB -0.491 38.031 38.487 0.058 0.000 0.986 190 N HN 0.590 nan 8.380 nan 0.000 0.428 191 Y N 2.092 122.393 120.300 0.002 0.000 2.181 191 Y HA -0.227 4.323 4.550 -0.001 0.000 0.288 191 Y C 2.611 178.482 175.900 -0.048 0.000 1.146 191 Y CA 2.084 60.178 58.100 -0.010 0.000 1.164 191 Y CB -0.297 38.168 38.460 0.009 0.000 0.982 191 Y HN 0.152 nan 8.280 nan 0.000 0.515 192 T N -2.121 112.398 114.554 -0.058 0.000 2.821 192 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 192 T C 1.691 176.279 174.700 -0.187 0.000 1.046 192 T CA 1.467 63.446 62.100 -0.201 0.000 1.139 192 T CB -0.353 68.515 68.868 0.001 0.000 0.871 192 T HN 0.267 nan 8.240 nan 0.000 0.454 193 K N 0.554 120.944 120.400 -0.016 0.000 2.283 193 K HA 0.160 4.479 4.320 -0.001 0.000 0.202 193 K C 2.031 178.711 176.600 0.133 0.000 1.048 193 K CA 0.935 57.323 56.287 0.168 0.000 0.948 193 K CB -0.243 32.357 32.500 0.166 0.000 0.742 193 K HN 0.469 nan 8.250 nan 0.000 0.458 194 I N -0.410 120.139 120.570 -0.035 0.000 2.585 194 I HA -0.153 4.017 4.170 -0.001 0.000 0.254 194 I C 2.125 178.109 176.117 -0.221 0.000 1.129 194 I CA 0.427 61.695 61.300 -0.055 0.000 1.455 194 I CB 0.065 38.087 38.000 0.037 0.000 1.111 194 I HN -0.069 nan 8.210 nan 0.000 0.433 195 V N 0.953 120.625 119.914 -0.404 0.000 2.809 195 V HA -0.124 3.995 4.120 -0.001 0.000 0.256 195 V C 2.399 178.274 176.094 -0.365 0.000 1.080 195 V CA 1.857 63.887 62.300 -0.449 0.000 1.102 195 V CB 0.012 31.326 31.823 -0.848 0.000 0.705 195 V HN 0.410 nan 8.190 nan 0.000 0.475 196 A N -0.653 121.882 122.820 -0.475 0.000 1.984 196 A HA 0.276 4.596 4.320 -0.001 0.000 0.214 196 A C 2.339 179.503 177.584 -0.701 0.000 1.173 196 A CA 1.321 52.862 52.037 -0.827 0.000 0.673 196 A CB -0.591 17.509 19.000 -1.499 0.000 0.830 196 A HN 0.660 nan 8.150 nan 0.000 0.453 197 A N -0.008 122.680 122.820 -0.219 0.000 1.858 197 A HA -0.019 4.301 4.320 -0.001 0.000 0.216 197 A C 2.185 179.638 177.584 -0.217 0.000 1.190 197 A CA 1.882 53.891 52.037 -0.047 0.000 0.617 197 A CB -1.153 17.783 19.000 -0.107 0.000 0.827 197 A HN 0.399 nan 8.150 nan 0.000 0.443 198 V N 0.542 120.305 119.914 -0.251 0.000 2.231 198 V HA -0.356 3.764 4.120 -0.001 0.000 0.250 198 V C 2.321 178.449 176.094 0.057 0.000 1.058 198 V CA 2.742 64.963 62.300 -0.131 0.000 1.022 198 V CB -1.078 30.757 31.823 0.020 0.000 0.640 198 V HN 0.710 nan 8.190 nan 0.000 0.445 199 D N -0.810 119.595 120.400 0.009 0.000 2.087 199 D HA -0.249 4.390 4.640 -0.001 0.000 0.192 199 D C 2.212 178.578 176.300 0.110 0.000 0.993 199 D CA 1.977 56.042 54.000 0.109 0.000 0.828 199 D CB -0.215 40.637 40.800 0.087 0.000 0.968 199 D HN 0.304 nan 8.370 nan 0.000 0.448 200 M N -0.740 118.763 119.600 -0.161 0.000 2.195 200 M HA -0.172 4.307 4.480 -0.001 0.000 0.260 200 M C 1.745 178.150 176.300 0.174 0.000 1.066 200 M CA 1.178 56.466 55.300 -0.020 0.000 1.089 200 M CB -0.183 32.290 32.600 -0.211 0.000 1.377 200 M HN 0.176 nan 8.290 nan 0.000 0.411 201 F N 0.414 120.318 119.950 -0.077 0.000 2.014 201 F HA -0.237 4.289 4.527 -0.001 0.000 0.295 201 F C 1.564 177.242 175.800 -0.204 0.000 1.145 201 F CA 2.017 59.910 58.000 -0.179 0.000 1.178 201 F CB -0.722 38.002 39.000 -0.459 0.000 0.972 201 F HN 0.024 nan 8.300 nan 0.000 0.476 202 F N -0.622 119.472 119.950 0.240 0.000 2.408 202 F HA -0.175 4.351 4.527 -0.001 0.000 0.300 202 F C 2.352 178.158 175.800 0.010 0.000 1.090 202 F CA 1.321 59.391 58.000 0.117 0.000 1.427 202 F CB -0.757 38.367 39.000 0.206 0.000 1.070 202 F HN 0.224 nan 8.300 nan 0.000 0.549 203 H N -0.225 118.894 119.070 0.082 0.000 2.423 203 H HA -0.170 4.385 4.556 -0.001 0.000 0.297 203 H C 2.129 177.341 175.328 -0.192 0.000 1.075 203 H CA 1.688 57.741 56.048 0.009 0.000 1.342 203 H CB 0.055 29.866 29.762 0.082 0.000 1.395 203 H HN 0.219 nan 8.280 nan 0.000 0.530 204 M N -0.464 118.882 119.600 -0.423 0.000 2.193 204 M HA 0.076 4.556 4.480 -0.001 0.000 0.265 204 M C -0.298 175.479 176.300 -0.871 0.000 1.071 204 M CA 1.178 55.926 55.300 -0.920 0.000 1.140 204 M CB 0.307 31.947 32.600 -1.599 0.000 1.369 204 M HN 0.110 nan 8.290 nan 0.000 0.423 205 F N 0.923 120.659 119.950 -0.355 0.000 2.387 205 F HA 0.389 4.915 4.527 -0.001 0.000 0.332 205 F C 0.864 176.651 175.800 -0.022 0.000 1.174 205 F CA -0.709 57.158 58.000 -0.222 0.000 1.257 205 F CB -0.488 38.325 39.000 -0.311 0.000 1.569 205 F HN 0.027 nan 8.300 nan 0.000 0.554 206 K N 0.376 120.799 120.400 0.038 0.000 2.147 206 K HA -0.101 4.218 4.320 -0.001 0.000 0.205 206 K C 1.619 178.279 176.600 0.100 0.000 1.049 206 K CA 1.035 57.347 56.287 0.041 0.000 0.936 206 K CB 0.092 32.556 32.500 -0.060 0.000 0.722 206 K HN 0.251 nan 8.250 nan 0.000 0.446 207 K N 0.423 120.891 120.400 0.113 0.000 2.444 207 K HA 0.007 4.326 4.320 -0.001 0.000 0.193 207 K C 0.457 177.130 176.600 0.121 0.000 1.024 207 K CA 0.077 56.417 56.287 0.088 0.000 1.077 207 K CB -0.010 32.521 32.500 0.052 0.000 0.833 207 K HN 0.314 nan 8.250 nan 0.000 0.517 208 H N 2.162 121.304 119.070 0.121 0.000 2.836 208 H HA -0.059 4.496 4.556 -0.001 0.000 0.368 208 H C 1.159 176.523 175.328 0.060 0.000 1.164 208 H CA 1.064 57.196 56.048 0.141 0.000 1.425 208 H CB 1.068 31.038 29.762 0.348 0.000 1.414 208 H HN 0.266 nan 8.280 nan 0.000 0.614 209 E N 1.485 121.533 120.200 -0.253 0.000 2.086 209 E HA -0.060 4.290 4.350 -0.001 0.000 0.190 209 E C 1.373 177.989 176.600 0.028 0.000 0.975 209 E CA 0.634 56.977 56.400 -0.095 0.000 0.813 209 E CB -0.251 29.369 29.700 -0.134 0.000 0.768 209 E HN 0.313 nan 8.360 nan 0.000 0.457 210 C N 1.629 121.016 119.300 0.146 0.000 2.449 210 C HA 0.409 4.868 4.460 -0.001 0.000 0.322 210 C C 1.865 176.514 174.990 -0.569 0.000 1.309 210 C CA 0.246 59.258 59.018 -0.010 0.000 1.657 210 C CB -1.655 26.000 27.740 -0.142 0.000 1.718 210 C HN 0.536 nan 8.230 nan 0.000 0.596 211 A N 0.574 123.142 122.820 -0.420 0.000 2.251 211 A HA 0.023 4.343 4.320 -0.001 0.000 0.209 211 A C 2.040 179.408 177.584 -0.361 0.000 1.187 211 A CA 1.023 52.659 52.037 -0.667 0.000 0.823 211 A CB -0.281 18.676 19.000 -0.071 0.000 0.846 211 A HN 0.640 nan 8.150 nan 0.000 0.486 212 S N -1.138 114.416 115.700 -0.243 0.000 2.603 212 S HA 0.018 4.487 4.470 -0.001 0.000 0.229 212 S C 1.009 175.381 174.600 -0.380 0.000 0.972 212 S CA 0.252 58.184 58.200 -0.446 0.000 0.935 212 S CB -0.704 62.329 63.200 -0.278 0.000 0.769 212 S HN 0.358 nan 8.310 nan 0.000 0.536 213 F N 2.352 122.072 119.950 -0.384 0.000 2.604 213 F HA 0.208 4.734 4.527 -0.001 0.000 0.298 213 F C 2.280 178.050 175.800 -0.050 0.000 1.131 213 F CA -0.051 57.853 58.000 -0.161 0.000 1.457 213 F CB -0.190 38.718 39.000 -0.153 0.000 1.095 213 F HN 0.129 nan 8.300 nan 0.000 0.574 214 R N -1.118 119.404 120.500 0.036 0.000 2.285 214 R HA -0.140 4.199 4.340 -0.001 0.000 0.213 214 R C 1.505 177.893 176.300 0.146 0.000 1.068 214 R CA 0.507 56.676 56.100 0.114 0.000 1.004 214 R CB -0.854 29.508 30.300 0.103 0.000 0.873 214 R HN 0.290 nan 8.270 nan 0.000 0.467 215 Y N 0.613 120.966 120.300 0.087 0.000 2.193 215 Y HA -0.149 4.401 4.550 -0.001 0.000 0.285 215 Y C 2.392 178.337 175.900 0.075 0.000 1.166 215 Y CA 1.506 59.641 58.100 0.059 0.000 1.181 215 Y CB -0.588 37.880 38.460 0.013 0.000 0.976 215 Y HN 0.140 nan 8.280 nan 0.000 0.520 216 G N -3.391 105.559 108.800 0.250 0.000 3.192 216 G HA2 0.015 3.975 3.960 -0.001 0.000 0.239 216 G HA3 0.015 3.975 3.960 -0.001 0.000 0.239 216 G C 1.310 176.371 174.900 0.269 0.000 1.084 216 G CA 0.674 45.906 45.100 0.219 0.000 0.784 216 G HN 0.324 nan 8.290 nan 0.000 0.540 217 T N -0.182 114.515 114.554 0.238 0.000 3.044 217 T HA 0.202 4.551 4.350 -0.001 0.000 0.260 217 T C 1.939 176.784 174.700 0.242 0.000 1.019 217 T CA -0.226 62.006 62.100 0.220 0.000 0.921 217 T CB 0.026 68.984 68.868 0.149 0.000 1.053 217 T HN 0.170 nan 8.240 nan 0.000 0.533 218 I N 0.885 121.596 120.570 0.236 0.000 2.493 218 I HA -0.051 4.118 4.170 -0.001 0.000 0.254 218 I C 1.783 178.024 176.117 0.207 0.000 1.160 218 I CA 0.956 62.387 61.300 0.219 0.000 1.445 218 I CB 0.230 38.347 38.000 0.194 0.000 1.086 218 I HN 0.086 nan 8.210 nan 0.000 0.433 219 V N 0.162 120.209 119.914 0.221 0.000 2.913 219 V HA -0.189 3.930 4.120 -0.001 0.000 0.260 219 V C 2.349 178.575 176.094 0.220 0.000 1.098 219 V CA 1.637 64.046 62.300 0.182 0.000 1.121 219 V CB -0.744 31.145 31.823 0.110 0.000 0.714 219 V HN 0.395 nan 8.190 nan 0.000 0.487 220 S N -0.737 115.144 115.700 0.301 0.000 2.383 220 S HA -0.086 4.383 4.470 -0.001 0.000 0.227 220 S C 1.257 175.915 174.600 0.097 0.000 1.026 220 S CA 0.586 58.951 58.200 0.276 0.000 0.981 220 S CB -0.207 63.151 63.200 0.264 0.000 0.818 220 S HN 0.568 nan 8.310 nan 0.000 0.472 221 R N 0.091 120.587 120.500 -0.007 0.000 2.316 221 R HA 0.171 4.510 4.340 -0.001 0.000 0.314 221 R C -0.645 175.546 176.300 -0.181 0.000 1.069 221 R CA -0.030 55.782 56.100 -0.480 0.000 0.959 221 R CB -0.410 29.721 30.300 -0.282 0.000 0.987 221 R HN 0.261 nan 8.270 nan 0.000 0.446 222 F N 1.003 120.761 119.950 -0.320 0.000 3.069 222 F HA -0.336 4.190 4.527 -0.001 0.000 0.285 222 F C 0.519 176.289 175.800 -0.051 0.000 0.827 222 F CA 1.042 58.957 58.000 -0.141 0.000 1.108 222 F CB -0.849 38.088 39.000 -0.105 0.000 1.252 222 F HN 0.563 nan 8.300 nan 0.000 0.483 223 K N 1.586 122.025 120.400 0.065 0.000 2.447 223 K HA 0.118 4.438 4.320 -0.001 0.000 0.281 223 K C 0.418 177.071 176.600 0.089 0.000 1.031 223 K CA 0.630 56.966 56.287 0.083 0.000 1.019 223 K CB 0.245 32.796 32.500 0.085 0.000 0.918 223 K HN 0.275 nan 8.250 nan 0.000 0.476 224 D N 2.423 122.875 120.400 0.086 0.000 2.809 224 D HA -0.147 4.493 4.640 -0.001 0.000 0.234 224 D C -1.132 175.247 176.300 0.132 0.000 1.111 224 D CA 0.794 54.841 54.000 0.078 0.000 0.726 224 D CB -1.534 39.297 40.800 0.053 0.000 1.089 224 D HN 0.559 nan 8.370 nan 0.000 0.436 225 C N -0.343 119.052 119.300 0.158 0.000 3.151 225 C HA 0.675 5.134 4.460 -0.001 0.000 0.249 225 C C 1.972 177.042 174.990 0.134 0.000 2.249 225 C CA -0.171 58.973 59.018 0.209 0.000 1.517 225 C CB -0.275 27.654 27.740 0.315 0.000 2.989 225 C HN 0.590 nan 8.230 nan 0.000 0.476 226 A N 1.058 123.938 122.820 0.100 0.000 1.929 226 A HA 0.190 4.509 4.320 -0.001 0.000 0.216 226 A C 2.313 180.007 177.584 0.183 0.000 1.176 226 A CA 1.892 53.988 52.037 0.099 0.000 0.628 226 A CB -0.463 18.552 19.000 0.023 0.000 0.816 226 A HN 0.699 nan 8.150 nan 0.000 0.444 227 A N -0.475 122.448 122.820 0.171 0.000 1.933 227 A HA -0.073 4.246 4.320 -0.001 0.000 0.218 227 A C 2.122 179.834 177.584 0.214 0.000 1.175 227 A CA 1.704 53.902 52.037 0.270 0.000 0.628 227 A CB -0.577 18.506 19.000 0.139 0.000 0.814 227 A HN 0.565 nan 8.150 nan 0.000 0.444 228 L N -0.552 120.746 121.223 0.124 0.000 2.093 228 L HA -0.051 4.289 4.340 -0.001 0.000 0.208 228 L C 2.730 179.674 176.870 0.124 0.000 1.085 228 L CA 1.873 56.756 54.840 0.073 0.000 0.755 228 L CB -0.469 41.563 42.059 -0.046 0.000 0.904 228 L HN 0.350 nan 8.230 nan 0.000 0.435 229 A N -1.295 121.581 122.820 0.094 0.000 1.930 229 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 229 A C 2.396 180.079 177.584 0.165 0.000 1.175 229 A CA 2.093 54.166 52.037 0.059 0.000 0.627 229 A CB -1.236 17.783 19.000 0.031 0.000 0.815 229 A HN 0.582 nan 8.150 nan 0.000 0.443 230 T N -3.081 111.642 114.554 0.282 0.000 2.777 230 T HA -0.172 4.177 4.350 -0.001 0.000 0.266 230 T C 1.715 176.662 174.700 0.412 0.000 1.040 230 T CA 1.465 63.757 62.100 0.321 0.000 1.141 230 T CB -0.587 68.493 68.868 0.352 0.000 0.868 230 T HN 0.311 nan 8.240 nan 0.000 0.444 231 F N 3.197 123.404 119.950 0.427 0.000 2.024 231 F HA -0.052 4.474 4.527 -0.001 0.000 0.296 231 F C 2.573 178.506 175.800 0.223 0.000 1.137 231 F CA 1.747 60.010 58.000 0.439 0.000 1.200 231 F CB -1.173 38.025 39.000 0.331 0.000 0.954 231 F HN 0.263 nan 8.300 nan 0.000 0.497 232 G N -2.210 106.581 108.800 -0.015 0.000 2.462 232 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.220 232 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.220 232 G C 1.442 176.282 174.900 -0.099 0.000 1.121 232 G CA 1.215 46.208 45.100 -0.179 0.000 0.758 232 G HN 0.652 nan 8.290 nan 0.000 0.559 233 H N -0.697 118.324 119.070 -0.080 0.000 2.482 233 H HA 0.188 4.743 4.556 -0.001 0.000 0.286 233 H C 2.154 177.408 175.328 -0.124 0.000 1.017 233 H CA 0.541 56.538 56.048 -0.085 0.000 1.322 233 H CB 0.016 29.749 29.762 -0.048 0.000 1.426 233 H HN 0.196 nan 8.280 nan 0.000 0.546 234 L N -0.092 121.069 121.223 -0.103 0.000 2.217 234 L HA -0.060 4.280 4.340 -0.001 0.000 0.211 234 L C 1.821 178.542 176.870 -0.248 0.000 1.107 234 L CA 1.189 55.903 54.840 -0.210 0.000 0.783 234 L CB -0.886 41.087 42.059 -0.144 0.000 0.919 234 L HN 0.456 nan 8.230 nan 0.000 0.442 235 C N -0.407 118.740 119.300 -0.255 0.000 2.453 235 C HA -0.072 4.387 4.460 -0.001 0.000 0.277 235 C C 2.700 177.559 174.990 -0.218 0.000 1.262 235 C CA 0.321 59.200 59.018 -0.232 0.000 1.718 235 C CB -0.716 26.852 27.740 -0.287 0.000 2.031 235 C HN 0.452 nan 8.230 nan 0.000 0.480 236 K N 0.821 121.070 120.400 -0.250 0.000 2.057 236 K HA -0.035 4.284 4.320 -0.001 0.000 0.207 236 K C 1.805 178.246 176.600 -0.264 0.000 1.049 236 K CA 1.193 57.340 56.287 -0.233 0.000 0.931 236 K CB -0.367 31.995 32.500 -0.230 0.000 0.714 236 K HN 0.440 nan 8.250 nan 0.000 0.440 237 I N 1.192 121.543 120.570 -0.365 0.000 2.406 237 I HA -0.170 3.999 4.170 -0.001 0.000 0.249 237 I C 2.550 178.495 176.117 -0.287 0.000 1.122 237 I CA 1.527 62.623 61.300 -0.340 0.000 1.431 237 I CB -1.709 36.041 38.000 -0.416 0.000 1.087 237 I HN 0.237 nan 8.210 nan 0.000 0.424 238 T N -1.214 113.156 114.554 -0.306 0.000 2.821 238 T HA 0.030 4.379 4.350 -0.001 0.000 0.267 238 T C 1.746 176.327 174.700 -0.198 0.000 1.046 238 T CA 1.362 63.282 62.100 -0.299 0.000 1.139 238 T CB -0.374 68.298 68.868 -0.327 0.000 0.871 238 T HN 0.482 nan 8.240 nan 0.000 0.454 239 G N 1.174 109.877 108.800 -0.160 0.000 2.175 239 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.244 239 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.244 239 G C 0.094 174.952 174.900 -0.069 0.000 0.982 239 G CA 0.230 45.265 45.100 -0.109 0.000 0.641 239 G HN 0.598 nan 8.290 nan 0.000 0.527 240 M N 0.979 120.545 119.600 -0.058 0.000 2.369 240 M HA 0.558 5.037 4.480 -0.001 0.000 0.291 240 M C 1.277 177.580 176.300 0.005 0.000 1.178 240 M CA -0.004 55.300 55.300 0.007 0.000 0.996 240 M CB 1.166 33.811 32.600 0.076 0.000 1.472 240 M HN 0.464 nan 8.290 nan 0.000 0.496 241 S N -0.830 114.899 115.700 0.047 0.000 2.672 241 S HA 0.195 4.664 4.470 -0.001 0.000 0.276 241 S C 1.060 175.696 174.600 0.060 0.000 1.207 241 S CA -0.091 58.133 58.200 0.040 0.000 1.002 241 S CB 1.258 64.492 63.200 0.056 0.000 0.998 241 S HN 0.858 nan 8.310 nan 0.000 0.542 242 T N -0.370 114.214 114.554 0.049 0.000 2.788 242 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 242 T C 1.364 176.214 174.700 0.249 0.000 1.044 242 T CA 1.420 63.583 62.100 0.106 0.000 1.139 242 T CB -0.763 68.184 68.868 0.131 0.000 0.867 242 T HN 0.788 nan 8.240 nan 0.000 0.454 243 E N 1.125 121.432 120.200 0.178 0.000 2.285 243 E HA -0.068 4.282 4.350 -0.001 0.000 0.194 243 E C 1.461 178.164 176.600 0.171 0.000 0.997 243 E CA 0.941 57.442 56.400 0.168 0.000 0.845 243 E CB -0.307 29.461 29.700 0.113 0.000 0.782 243 E HN 0.523 nan 8.360 nan 0.000 0.491 244 D N 1.036 121.542 120.400 0.177 0.000 2.201 244 D HA -0.022 4.617 4.640 -0.001 0.000 0.209 244 D C 2.221 178.693 176.300 0.288 0.000 0.961 244 D CA 0.531 54.651 54.000 0.200 0.000 0.861 244 D CB 0.012 40.928 40.800 0.193 0.000 0.997 244 D HN -0.025 nan 8.370 nan 0.000 0.486 245 V N 1.285 121.389 119.914 0.317 0.000 2.324 245 V HA -0.291 3.828 4.120 -0.001 0.000 0.250 245 V C 2.377 178.743 176.094 0.454 0.000 1.060 245 V CA 2.081 64.633 62.300 0.419 0.000 1.042 245 V CB -1.035 31.018 31.823 0.384 0.000 0.650 245 V HN 0.243 nan 8.190 nan 0.000 0.450 246 T N 0.318 115.117 114.554 0.408 0.000 2.570 246 T HA -0.287 4.063 4.350 -0.001 0.000 0.266 246 T C 1.918 176.721 174.700 0.170 0.000 1.071 246 T CA 2.481 64.765 62.100 0.307 0.000 1.172 246 T CB -0.859 68.147 68.868 0.231 0.000 0.864 246 T HN 0.652 nan 8.240 nan 0.000 0.421 247 T N -0.050 114.569 114.554 0.108 0.000 2.751 247 T HA -0.205 4.144 4.350 -0.001 0.000 0.268 247 T C 1.438 176.058 174.700 -0.134 0.000 1.045 247 T CA 1.423 63.505 62.100 -0.030 0.000 1.142 247 T CB -0.627 68.200 68.868 -0.069 0.000 0.851 247 T HN 0.554 nan 8.240 nan 0.000 0.474 248 W N 1.002 122.232 121.300 -0.118 0.000 3.047 248 W HA 0.382 5.042 4.660 -0.001 0.000 0.250 248 W C 0.349 176.761 176.519 -0.179 0.000 1.314 248 W CA -0.807 56.365 57.345 -0.289 0.000 1.540 248 W CB -0.330 28.570 29.460 -0.934 0.000 1.127 248 W HN 0.165 nan 8.180 nan 0.000 0.679 249 I N 1.841 122.404 120.570 -0.011 0.000 2.668 249 I HA -0.125 4.044 4.170 -0.001 0.000 0.285 249 I C 0.455 176.414 176.117 -0.263 0.000 1.168 249 I CA 0.877 61.941 61.300 -0.393 0.000 1.424 249 I CB 0.416 38.237 38.000 -0.298 0.000 1.377 249 I HN -0.135 nan 8.210 nan 0.000 0.560 250 L N 6.248 127.282 121.223 -0.315 0.000 3.366 250 L HA 0.351 4.690 4.340 -0.001 0.000 0.304 250 L C -0.648 176.141 176.870 -0.134 0.000 1.292 250 L CA -0.104 54.648 54.840 -0.146 0.000 1.012 250 L CB -0.324 41.717 42.059 -0.030 0.000 1.414 250 L HN 0.547 nan 8.230 nan 0.000 0.603 251 N N 0.100 118.682 118.700 -0.198 0.000 2.519 251 N HA 0.246 4.985 4.740 -0.001 0.000 0.286 251 N C 0.718 176.171 175.510 -0.094 0.000 1.079 251 N CA -0.676 52.300 53.050 -0.124 0.000 0.878 251 N CB 1.688 40.097 38.487 -0.131 0.000 1.375 251 N HN -0.036 nan 8.380 nan 0.000 0.514 252 R N 2.454 122.920 120.500 -0.056 0.000 2.133 252 R HA -0.243 4.096 4.340 -0.001 0.000 0.245 252 R C 1.123 177.403 176.300 -0.033 0.000 1.137 252 R CA 1.995 58.071 56.100 -0.039 0.000 0.947 252 R CB -0.223 30.063 30.300 -0.024 0.000 0.865 252 R HN 0.763 nan 8.270 nan 0.000 0.437 253 E N -0.191 119.990 120.200 -0.031 0.000 2.208 253 E HA -0.191 4.158 4.350 -0.001 0.000 0.202 253 E C 2.013 178.611 176.600 -0.004 0.000 1.014 253 E CA 1.846 58.232 56.400 -0.023 0.000 0.819 253 E CB -0.469 29.210 29.700 -0.035 0.000 0.735 253 E HN 0.329 nan 8.360 nan 0.000 0.469 254 V N 1.351 121.253 119.914 -0.019 0.000 2.581 254 V HA 0.042 4.162 4.120 -0.001 0.000 0.240 254 V C 2.591 178.696 176.094 0.019 0.000 1.054 254 V CA 1.007 63.321 62.300 0.024 0.000 1.076 254 V CB -0.478 31.309 31.823 -0.060 0.000 0.748 254 V HN 0.367 nan 8.190 nan 0.000 0.474 255 A N 0.676 123.474 122.820 -0.038 0.000 1.896 255 A HA -0.375 3.944 4.320 -0.001 0.000 0.220 255 A C 1.879 179.456 177.584 -0.012 0.000 1.206 255 A CA 2.662 54.681 52.037 -0.030 0.000 0.647 255 A CB -0.942 18.033 19.000 -0.042 0.000 0.828 255 A HN 0.553 nan 8.150 nan 0.000 0.455 256 D N -0.264 120.131 120.400 -0.008 0.000 2.126 256 D HA -0.186 4.454 4.640 -0.001 0.000 0.190 256 D C 1.966 178.265 176.300 -0.001 0.000 1.001 256 D CA 1.772 55.771 54.000 -0.002 0.000 0.841 256 D CB -0.543 40.256 40.800 -0.001 0.000 0.949 256 D HN 0.748 nan 8.370 nan 0.000 0.446 257 E N -0.394 119.810 120.200 0.007 0.000 2.153 257 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 257 E C 1.989 178.544 176.600 -0.075 0.000 0.988 257 E CA 0.679 57.074 56.400 -0.010 0.000 0.811 257 E CB -0.168 29.556 29.700 0.040 0.000 0.746 257 E HN 0.212 nan 8.360 nan 0.000 0.466 258 M N 1.102 120.659 119.600 -0.072 0.000 2.123 258 M HA -0.088 4.391 4.480 -0.001 0.000 0.263 258 M C 2.204 178.441 176.300 -0.104 0.000 1.069 258 M CA 1.232 56.440 55.300 -0.152 0.000 1.133 258 M CB -0.242 32.322 32.600 -0.059 0.000 1.356 258 M HN -0.084 nan 8.290 nan 0.000 0.415 259 V N 0.570 120.459 119.914 -0.042 0.000 2.380 259 V HA -0.319 3.801 4.120 -0.001 0.000 0.251 259 V C 2.533 178.642 176.094 0.025 0.000 1.063 259 V CA 2.314 64.608 62.300 -0.010 0.000 1.055 259 V CB -0.932 30.891 31.823 0.000 0.000 0.657 259 V HN 0.658 nan 8.190 nan 0.000 0.455 260 Q N -1.138 118.680 119.800 0.030 0.000 2.167 260 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 260 Q C 2.178 178.270 176.000 0.154 0.000 0.970 260 Q CA 1.447 57.304 55.803 0.091 0.000 0.855 260 Q CB 0.008 28.766 28.738 0.033 0.000 0.911 260 Q HN 0.598 nan 8.270 nan 0.000 0.438 261 M N -0.913 118.736 119.600 0.082 0.000 2.388 261 M HA -0.024 4.456 4.480 -0.001 0.000 0.265 261 M C 1.344 177.770 176.300 0.210 0.000 1.088 261 M CA 0.671 56.089 55.300 0.197 0.000 1.134 261 M CB 0.308 32.887 32.600 -0.035 0.000 1.384 261 M HN 0.158 nan 8.290 nan 0.000 0.447 262 M N 0.039 119.682 119.600 0.073 0.000 2.428 262 M HA 0.222 4.701 4.480 -0.001 0.000 0.239 262 M C -0.064 176.281 176.300 0.075 0.000 1.121 262 M CA -0.163 55.161 55.300 0.040 0.000 1.019 262 M CB -0.717 31.857 32.600 -0.042 0.000 1.485 262 M HN 0.126 nan 8.290 nan 0.000 0.484 263 L N 2.994 124.284 121.223 0.111 0.000 2.578 263 L HA 0.039 4.378 4.340 -0.001 0.000 0.279 263 L C -1.866 175.026 176.870 0.036 0.000 1.227 263 L CA -0.482 54.380 54.840 0.037 0.000 0.900 263 L CB -0.130 41.899 42.059 -0.049 0.000 1.144 263 L HN 0.044 nan 8.230 nan 0.000 0.496 264 P HA 0.267 nan 4.420 nan 0.000 0.273 264 P C 0.265 177.582 177.300 0.029 0.000 1.250 264 P CA 0.311 63.423 63.100 0.021 0.000 0.793 264 P CB 0.446 32.149 31.700 0.005 0.000 1.011 265 G N -0.096 108.726 108.800 0.036 0.000 2.176 265 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.252 265 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.252 265 G C 0.578 175.549 174.900 0.120 0.000 1.024 265 G CA -0.118 45.004 45.100 0.037 0.000 0.755 265 G HN 0.477 nan 8.290 nan 0.000 0.507 266 Q N -0.202 119.702 119.800 0.173 0.000 2.282 266 Q HA 0.229 4.568 4.340 -0.001 0.000 0.206 266 Q C 1.222 177.369 176.000 0.246 0.000 0.878 266 Q CA 0.633 56.665 55.803 0.382 0.000 0.944 266 Q CB 0.109 29.144 28.738 0.496 0.000 1.100 266 Q HN 0.844 nan 8.270 nan 0.000 0.509 267 E N -0.022 120.160 120.200 -0.029 0.000 2.883 267 E HA -0.273 4.076 4.350 -0.001 0.000 0.271 267 E C 0.839 177.473 176.600 0.058 0.000 1.049 267 E CA 0.541 56.888 56.400 -0.088 0.000 0.817 267 E CB -1.883 27.625 29.700 -0.320 0.000 1.407 267 E HN 0.393 nan 8.360 nan 0.000 0.434 268 I N 1.576 122.205 120.570 0.099 0.000 2.091 268 I HA -0.296 3.873 4.170 -0.001 0.000 0.240 268 I C 1.879 178.061 176.117 0.109 0.000 1.046 268 I CA 2.302 63.659 61.300 0.096 0.000 1.306 268 I CB -0.409 37.598 38.000 0.012 0.000 1.018 268 I HN 0.182 nan 8.210 nan 0.000 0.404 269 D N 0.815 121.257 120.400 0.071 0.000 2.519 269 D HA 0.047 4.686 4.640 -0.001 0.000 0.238 269 D C 0.302 176.635 176.300 0.056 0.000 1.192 269 D CA -0.068 53.972 54.000 0.066 0.000 0.835 269 D CB -0.257 40.574 40.800 0.053 0.000 0.975 269 D HN 0.114 nan 8.370 nan 0.000 0.490 270 K N 0.004 120.441 120.400 0.062 0.000 2.130 270 K HA 0.594 4.913 4.320 -0.001 0.000 0.268 270 K C 1.007 177.651 176.600 0.073 0.000 0.983 270 K CA -0.468 55.845 56.287 0.044 0.000 0.893 270 K CB 1.566 34.073 32.500 0.012 0.000 1.066 270 K HN -0.122 nan 8.250 nan 0.000 0.450 271 A N 3.098 125.947 122.820 0.047 0.000 1.842 271 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 271 A C -0.208 177.433 177.584 0.095 0.000 1.206 271 A CA 1.906 53.974 52.037 0.052 0.000 0.630 271 A CB -0.627 18.361 19.000 -0.021 0.000 0.839 271 A HN 0.809 nan 8.150 nan 0.000 0.447 272 D N -1.275 119.159 120.400 0.057 0.000 2.454 272 D HA 0.558 5.197 4.640 -0.001 0.000 0.247 272 D C -0.837 175.622 176.300 0.265 0.000 1.129 272 D CA 0.160 54.248 54.000 0.146 0.000 0.877 272 D CB 1.429 42.179 40.800 -0.083 0.000 1.082 272 D HN 0.220 nan 8.370 nan 0.000 0.537 273 S N 1.456 117.275 115.700 0.199 0.000 2.599 273 S HA 0.320 4.790 4.470 -0.001 0.000 0.287 273 S C 0.229 174.973 174.600 0.240 0.000 1.105 273 S CA -0.570 57.741 58.200 0.185 0.000 0.899 273 S CB 0.699 63.996 63.200 0.163 0.000 1.100 273 S HN 0.457 nan 8.310 nan 0.000 0.482 274 Y N 1.935 122.454 120.300 0.367 0.000 2.293 274 Y HA -0.122 4.427 4.550 -0.001 0.000 0.291 274 Y C 2.606 178.740 175.900 0.391 0.000 1.137 274 Y CA 1.403 59.765 58.100 0.437 0.000 1.202 274 Y CB -0.039 38.688 38.460 0.446 0.000 0.990 274 Y HN 0.645 nan 8.280 nan 0.000 0.537 275 M N 1.270 121.194 119.600 0.539 0.000 2.147 275 M HA -0.234 4.245 4.480 -0.001 0.000 0.253 275 M C -1.159 175.148 176.300 0.011 0.000 1.075 275 M CA 2.248 57.760 55.300 0.353 0.000 1.085 275 M CB -1.742 31.094 32.600 0.393 0.000 1.305 275 M HN 0.035 nan 8.290 nan 0.000 0.409 276 P HA -0.110 nan 4.420 nan 0.000 0.231 276 P C -0.410 176.360 177.300 -0.882 0.000 1.158 276 P CA 1.291 63.696 63.100 -1.159 0.000 0.763 276 P CB -0.384 30.208 31.700 -1.847 0.000 0.805 277 Y N -1.007 119.204 120.300 -0.149 0.000 2.578 277 Y HA 0.262 4.811 4.550 -0.001 0.000 0.317 277 Y C 1.507 177.402 175.900 -0.009 0.000 0.940 277 Y CA -0.644 57.372 58.100 -0.139 0.000 1.174 277 Y CB -0.558 37.718 38.460 -0.307 0.000 1.198 277 Y HN -0.142 nan 8.280 nan 0.000 0.597 278 L N -2.470 118.816 121.223 0.105 0.000 2.395 278 L HA 0.021 4.361 4.340 -0.001 0.000 0.218 278 L C 1.057 177.939 176.870 0.021 0.000 1.130 278 L CA 1.058 55.952 54.840 0.091 0.000 0.826 278 L CB 0.038 42.160 42.059 0.105 0.000 0.941 278 L HN 0.220 nan 8.230 nan 0.000 0.451 279 I N 0.547 121.134 120.570 0.028 0.000 2.685 279 I HA -0.033 4.136 4.170 -0.001 0.000 0.251 279 I C 1.776 177.900 176.117 0.012 0.000 1.102 279 I CA 0.827 62.133 61.300 0.010 0.000 1.442 279 I CB -0.719 37.299 38.000 0.031 0.000 1.194 279 I HN 0.224 nan 8.210 nan 0.000 0.448 280 D N 0.674 121.082 120.400 0.013 0.000 2.224 280 D HA -0.117 4.522 4.640 -0.001 0.000 0.205 280 D C 1.881 178.189 176.300 0.013 0.000 0.965 280 D CA 1.050 55.040 54.000 -0.016 0.000 0.852 280 D CB -0.071 40.679 40.800 -0.084 0.000 0.947 280 D HN 0.145 nan 8.370 nan 0.000 0.494 281 F N 0.102 120.021 119.950 -0.053 0.000 2.743 281 F HA 0.250 4.777 4.527 -0.001 0.000 0.297 281 F C 1.790 177.429 175.800 -0.267 0.000 1.131 281 F CA 0.246 58.163 58.000 -0.139 0.000 1.426 281 F CB -0.276 38.657 39.000 -0.111 0.000 1.116 281 F HN -0.004 nan 8.300 nan 0.000 0.583 282 G N 0.911 109.660 108.800 -0.085 0.000 2.225 282 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.264 282 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.264 282 G C 0.868 175.397 174.900 -0.619 0.000 1.060 282 G CA 0.464 45.402 45.100 -0.270 0.000 0.833 282 G HN 0.423 nan 8.290 nan 0.000 0.498 283 L N -0.759 120.128 121.223 -0.559 0.000 2.529 283 L HA 0.434 4.773 4.340 -0.001 0.000 0.223 283 L C 1.226 177.853 176.870 -0.405 0.000 1.113 283 L CA 0.948 55.306 54.840 -0.803 0.000 0.861 283 L CB 0.340 42.135 42.059 -0.442 0.000 1.012 283 L HN 0.383 nan 8.230 nan 0.000 0.461 284 S N -0.772 114.776 115.700 -0.254 0.000 2.543 284 S HA 0.308 4.778 4.470 -0.001 0.000 0.271 284 S C 0.526 175.050 174.600 -0.126 0.000 1.148 284 S CA -0.182 57.927 58.200 -0.151 0.000 0.914 284 S CB 1.754 64.893 63.200 -0.102 0.000 1.096 284 S HN 0.180 nan 8.310 nan 0.000 0.471 285 S N 3.096 118.732 115.700 -0.106 0.000 2.503 285 S HA 0.409 4.878 4.470 -0.001 0.000 0.215 285 S C 0.027 174.586 174.600 -0.068 0.000 1.003 285 S CA -0.058 58.094 58.200 -0.079 0.000 0.910 285 S CB -0.148 63.012 63.200 -0.067 0.000 0.790 285 S HN 0.515 nan 8.310 nan 0.000 0.514 286 K N 1.568 121.915 120.400 -0.088 0.000 2.637 286 K HA 0.456 4.776 4.320 -0.001 0.000 0.248 286 K C -1.142 175.369 176.600 -0.150 0.000 0.971 286 K CA -0.020 56.208 56.287 -0.098 0.000 0.858 286 K CB 1.955 34.399 32.500 -0.094 0.000 1.170 286 K HN 0.090 nan 8.250 nan 0.000 0.443 287 S N 3.491 119.110 115.700 -0.135 0.000 2.528 287 S HA 0.247 4.716 4.470 -0.001 0.000 0.277 287 S C -1.531 172.882 174.600 -0.312 0.000 1.297 287 S CA -1.413 56.675 58.200 -0.188 0.000 1.052 287 S CB 0.534 63.697 63.200 -0.061 0.000 0.917 287 S HN 0.428 nan 8.310 nan 0.000 0.492 288 P HA 0.076 nan 4.420 nan 0.000 0.245 288 P C -0.376 176.545 177.300 -0.632 0.000 1.212 288 P CA 0.508 63.141 63.100 -0.778 0.000 0.774 288 P CB -0.096 30.789 31.700 -1.359 0.000 0.999 289 Y N -0.771 119.480 120.300 -0.082 0.000 2.527 289 Y HA 0.169 4.718 4.550 -0.001 0.000 0.247 289 Y C 1.447 177.334 175.900 -0.021 0.000 1.138 289 Y CA -0.948 57.131 58.100 -0.035 0.000 1.228 289 Y CB -0.560 37.917 38.460 0.027 0.000 1.252 289 Y HN -0.088 nan 8.280 nan 0.000 0.531 290 S N 0.179 115.907 115.700 0.047 0.000 2.572 290 S HA 0.022 4.491 4.470 -0.001 0.000 0.279 290 S C 1.521 176.116 174.600 -0.009 0.000 1.341 290 S CA 0.133 58.341 58.200 0.014 0.000 1.043 290 S CB 1.356 64.541 63.200 -0.025 0.000 0.887 290 S HN 0.370 nan 8.310 nan 0.000 0.516 291 S N 1.638 117.295 115.700 -0.072 0.000 2.603 291 S HA -0.076 4.393 4.470 -0.001 0.000 0.229 291 S C 1.411 175.960 174.600 -0.085 0.000 0.972 291 S CA 0.443 58.547 58.200 -0.160 0.000 0.935 291 S CB -0.844 61.949 63.200 -0.677 0.000 0.769 291 S HN 1.391 nan 8.310 nan 0.000 0.536 292 V N -1.939 117.943 119.914 -0.054 0.000 3.471 292 V HA 0.405 4.524 4.120 -0.001 0.000 0.258 292 V C 1.875 177.959 176.094 -0.016 0.000 1.192 292 V CA 0.533 62.819 62.300 -0.024 0.000 1.116 292 V CB -0.373 31.434 31.823 -0.025 0.000 0.792 292 V HN 0.216 nan 8.190 nan 0.000 0.459 293 K N 1.394 121.778 120.400 -0.028 0.000 2.361 293 K HA 0.263 4.582 4.320 -0.001 0.000 0.194 293 K C 0.017 176.611 176.600 -0.011 0.000 1.032 293 K CA 0.223 56.488 56.287 -0.037 0.000 1.048 293 K CB 0.133 32.582 32.500 -0.084 0.000 0.842 293 K HN 0.575 nan 8.250 nan 0.000 0.526 294 N N 1.545 120.262 118.700 0.027 0.000 2.844 294 N HA 0.125 4.864 4.740 -0.001 0.000 0.268 294 N C -2.309 173.310 175.510 0.182 0.000 1.574 294 N CA -1.103 52.004 53.050 0.095 0.000 0.838 294 N CB 1.545 40.082 38.487 0.084 0.000 1.177 294 N HN -0.036 nan 8.380 nan 0.000 0.495 295 P HA -0.087 nan 4.420 nan 0.000 0.214 295 P C 1.345 178.803 177.300 0.264 0.000 1.162 295 P CA 1.079 64.286 63.100 0.178 0.000 0.874 295 P CB 0.351 32.099 31.700 0.080 0.000 0.784 296 A N -1.024 121.904 122.820 0.181 0.000 2.076 296 A HA -0.179 4.140 4.320 -0.001 0.000 0.220 296 A C 2.108 179.909 177.584 0.361 0.000 1.160 296 A CA 1.326 53.473 52.037 0.183 0.000 0.653 296 A CB -1.828 17.215 19.000 0.073 0.000 0.801 296 A HN 0.222 nan 8.150 nan 0.000 0.455 297 F N -1.015 119.095 119.950 0.266 0.000 2.219 297 F HA 0.012 4.539 4.527 -0.001 0.000 0.294 297 F C 2.120 178.182 175.800 0.438 0.000 1.086 297 F CA 1.616 59.839 58.000 0.372 0.000 1.330 297 F CB -0.228 38.942 39.000 0.284 0.000 1.047 297 F HN 0.384 nan 8.300 nan 0.000 0.495 298 H N -0.574 118.797 119.070 0.502 0.000 2.422 298 H HA -0.217 4.339 4.556 -0.001 0.000 0.298 298 H C 1.840 177.291 175.328 0.204 0.000 1.098 298 H CA 2.296 58.546 56.048 0.338 0.000 1.315 298 H CB -0.463 29.471 29.762 0.286 0.000 1.382 298 H HN 0.430 nan 8.280 nan 0.000 0.523 299 F N -1.192 118.833 119.950 0.125 0.000 2.074 299 F HA -0.065 4.461 4.527 -0.001 0.000 0.290 299 F C 2.253 178.061 175.800 0.014 0.000 1.118 299 F CA 1.389 59.408 58.000 0.032 0.000 1.199 299 F CB -0.835 38.217 39.000 0.086 0.000 1.012 299 F HN 0.282 nan 8.300 nan 0.000 0.472 300 W N 1.575 122.969 121.300 0.156 0.000 2.317 300 W HA -0.148 4.512 4.660 -0.001 0.000 0.318 300 W C 2.321 178.728 176.519 -0.186 0.000 1.227 300 W CA 2.648 59.997 57.345 0.007 0.000 1.269 300 W CB -1.085 28.407 29.460 0.054 0.000 1.155 300 W HN 0.138 nan 8.180 nan 0.000 0.484 301 G N -0.299 108.224 108.800 -0.462 0.000 2.446 301 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.217 301 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.217 301 G C 1.445 176.040 174.900 -0.508 0.000 1.168 301 G CA 1.223 45.886 45.100 -0.728 0.000 0.771 301 G HN 0.330 nan 8.290 nan 0.000 0.551 302 Q N -0.560 118.993 119.800 -0.411 0.000 2.187 302 Q HA 0.100 4.439 4.340 -0.001 0.000 0.199 302 Q C 2.563 178.349 176.000 -0.357 0.000 0.957 302 Q CA 0.421 56.009 55.803 -0.358 0.000 0.857 302 Q CB -0.349 28.130 28.738 -0.431 0.000 0.929 302 Q HN 0.449 nan 8.270 nan 0.000 0.453 303 L N 0.714 121.665 121.223 -0.452 0.000 2.005 303 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 303 L C 2.070 178.752 176.870 -0.313 0.000 1.072 303 L CA 1.961 56.570 54.840 -0.385 0.000 0.744 303 L CB -1.010 40.753 42.059 -0.493 0.000 0.895 303 L HN 0.107 nan 8.230 nan 0.000 0.433 304 T N 0.067 114.354 114.554 -0.446 0.000 2.720 304 T HA -0.217 4.132 4.350 -0.001 0.000 0.268 304 T C 1.912 176.362 174.700 -0.416 0.000 1.037 304 T CA 1.421 63.230 62.100 -0.485 0.000 1.144 304 T CB -0.656 67.754 68.868 -0.763 0.000 0.864 304 T HN 0.522 nan 8.240 nan 0.000 0.444 305 A N 1.509 124.104 122.820 -0.375 0.000 1.883 305 A HA -0.051 4.269 4.320 -0.001 0.000 0.217 305 A C 2.249 179.723 177.584 -0.183 0.000 1.186 305 A CA 1.538 53.421 52.037 -0.257 0.000 0.624 305 A CB -0.906 18.023 19.000 -0.117 0.000 0.822 305 A HN 0.402 nan 8.150 nan 0.000 0.444 306 L N -0.536 120.589 121.223 -0.163 0.000 1.970 306 L HA -0.148 4.191 4.340 -0.001 0.000 0.212 306 L C 2.023 178.825 176.870 -0.113 0.000 1.071 306 L CA 1.851 56.621 54.840 -0.116 0.000 0.751 306 L CB -0.855 41.142 42.059 -0.102 0.000 0.889 306 L HN 0.255 nan 8.230 nan 0.000 0.432 307 L N -0.623 120.532 121.223 -0.114 0.000 2.357 307 L HA -0.171 4.168 4.340 -0.001 0.000 0.220 307 L C 1.616 178.427 176.870 -0.098 0.000 1.123 307 L CA 1.222 56.005 54.840 -0.095 0.000 0.782 307 L CB -1.194 40.830 42.059 -0.057 0.000 0.910 307 L HN 0.290 nan 8.230 nan 0.000 0.442 308 L N -1.100 120.037 121.223 -0.144 0.000 2.984 308 L HA 0.218 4.557 4.340 -0.001 0.000 0.246 308 L C 0.657 177.448 176.870 -0.132 0.000 1.268 308 L CA 0.043 54.794 54.840 -0.148 0.000 1.054 308 L CB -0.359 41.551 42.059 -0.248 0.000 1.393 308 L HN 0.127 nan 8.230 nan 0.000 0.532 309 R N -1.419 119.014 120.500 -0.112 0.000 3.776 309 R HA -0.175 4.164 4.340 -0.001 0.000 0.312 309 R C 0.539 176.793 176.300 -0.076 0.000 1.181 309 R CA 0.836 56.880 56.100 -0.093 0.000 0.836 309 R CB -2.464 27.785 30.300 -0.086 0.000 1.324 309 R HN 0.355 nan 8.270 nan 0.000 0.501 310 S N -0.721 114.937 115.700 -0.070 0.000 2.562 310 S HA 0.156 4.625 4.470 -0.001 0.000 0.281 310 S C 1.527 176.123 174.600 -0.008 0.000 1.333 310 S CA 0.318 58.509 58.200 -0.015 0.000 1.052 310 S CB 0.856 64.077 63.200 0.035 0.000 0.884 310 S HN 0.341 nan 8.310 nan 0.000 0.506 311 T N 5.326 119.891 114.554 0.019 0.000 2.942 311 T HA 0.033 4.382 4.350 -0.001 0.000 0.265 311 T C 1.767 176.457 174.700 -0.017 0.000 1.062 311 T CA 0.739 62.838 62.100 -0.001 0.000 1.139 311 T CB -0.048 68.825 68.868 0.007 0.000 0.883 311 T HN 0.612 nan 8.240 nan 0.000 0.468 312 R N 1.240 121.724 120.500 -0.027 0.000 2.062 312 R HA 0.447 4.786 4.340 -0.001 0.000 0.218 312 R C 2.985 179.234 176.300 -0.086 0.000 1.161 312 R CA 0.720 56.771 56.100 -0.081 0.000 0.994 312 R CB -0.843 29.347 30.300 -0.183 0.000 0.888 312 R HN 0.270 nan 8.270 nan 0.000 0.442 313 A N 2.741 125.501 122.820 -0.100 0.000 1.942 313 A HA -0.371 3.948 4.320 -0.001 0.000 0.227 313 A C 2.090 179.622 177.584 -0.088 0.000 1.445 313 A CA 2.743 54.712 52.037 -0.113 0.000 0.704 313 A CB -1.023 17.916 19.000 -0.103 0.000 0.841 313 A HN 0.537 nan 8.150 nan 0.000 0.495 314 R N -0.630 119.833 120.500 -0.061 0.000 2.249 314 R HA -0.070 4.269 4.340 -0.001 0.000 0.230 314 R C 1.325 177.610 176.300 -0.025 0.000 1.121 314 R CA 1.888 57.964 56.100 -0.040 0.000 0.997 314 R CB -0.740 29.541 30.300 -0.033 0.000 0.867 314 R HN 0.733 nan 8.270 nan 0.000 0.465 315 N N 0.033 118.717 118.700 -0.027 0.000 2.205 315 N HA 0.178 4.917 4.740 -0.001 0.000 0.201 315 N C -0.550 174.964 175.510 0.006 0.000 1.128 315 N CA -0.116 52.929 53.050 -0.008 0.000 0.867 315 N CB 0.698 39.180 38.487 -0.009 0.000 0.996 315 N HN 0.248 nan 8.380 nan 0.000 0.503 316 A N 2.233 125.047 122.820 -0.009 0.000 2.488 316 A HA 0.147 4.466 4.320 -0.001 0.000 0.249 316 A C 0.317 177.942 177.584 0.068 0.000 1.083 316 A CA -0.329 51.726 52.037 0.030 0.000 0.768 316 A CB 0.215 19.177 19.000 -0.064 0.000 1.017 316 A HN 0.222 nan 8.150 nan 0.000 0.496 317 R N 3.033 123.617 120.500 0.140 0.000 2.537 317 R HA 0.061 4.401 4.340 -0.001 0.000 0.280 317 R C -0.088 176.326 176.300 0.191 0.000 1.058 317 R CA -0.098 56.086 56.100 0.140 0.000 1.057 317 R CB -0.103 30.273 30.300 0.126 0.000 0.973 317 R HN 0.767 nan 8.270 nan 0.000 0.438 318 Q N 4.030 123.928 119.800 0.164 0.000 2.296 318 Q HA 0.220 4.560 4.340 -0.001 0.000 0.263 318 Q C -1.947 174.205 176.000 0.253 0.000 1.026 318 Q CA -1.750 54.188 55.803 0.225 0.000 0.912 318 Q CB 0.599 29.435 28.738 0.164 0.000 1.198 318 Q HN 0.422 nan 8.270 nan 0.000 0.407 319 P HA -0.005 nan 4.420 nan 0.000 0.270 319 P C -1.067 176.359 177.300 0.209 0.000 1.221 319 P CA 0.151 63.391 63.100 0.234 0.000 0.788 319 P CB 0.572 32.418 31.700 0.244 0.000 0.904 320 D N 0.053 120.527 120.400 0.122 0.000 2.299 320 D HA 0.202 4.841 4.640 -0.001 0.000 0.243 320 D C -0.379 175.926 176.300 0.007 0.000 0.982 320 D CA -0.095 53.974 54.000 0.115 0.000 0.924 320 D CB 0.554 41.406 40.800 0.087 0.000 1.238 320 D HN 0.303 nan 8.370 nan 0.000 0.484 321 D N -0.123 120.276 120.400 -0.002 0.000 2.751 321 D HA -0.184 4.455 4.640 -0.001 0.000 0.233 321 D C 0.093 176.269 176.300 -0.207 0.000 1.149 321 D CA 0.806 54.758 54.000 -0.079 0.000 0.682 321 D CB -1.382 39.398 40.800 -0.034 0.000 1.068 321 D HN 0.433 nan 8.370 nan 0.000 0.429 322 I N -4.045 116.249 120.570 -0.461 0.000 3.540 322 I HA 0.534 4.704 4.170 -0.001 0.000 0.288 322 I C 0.262 175.921 176.117 -0.763 0.000 1.169 322 I CA -1.097 59.875 61.300 -0.547 0.000 1.038 322 I CB 1.454 39.148 38.000 -0.509 0.000 1.338 322 I HN -0.212 nan 8.210 nan 0.000 0.507 323 E N 0.154 120.018 120.200 -0.561 0.000 2.026 323 E HA 0.242 4.592 4.350 -0.001 0.000 0.253 323 E C -0.304 176.070 176.600 -0.376 0.000 1.056 323 E CA -0.269 55.901 56.400 -0.384 0.000 0.927 323 E CB 0.098 29.695 29.700 -0.172 0.000 1.172 323 E HN 0.623 nan 8.360 nan 0.000 0.445 324 Y N 0.709 120.860 120.300 -0.249 0.000 2.133 324 Y HA -0.192 4.357 4.550 -0.001 0.000 0.287 324 Y C 2.443 178.352 175.900 0.015 0.000 1.134 324 Y CA 1.195 59.122 58.100 -0.289 0.000 1.133 324 Y CB -0.239 38.095 38.460 -0.210 0.000 0.987 324 Y HN 0.388 nan 8.280 nan 0.000 0.502 325 T N -2.856 111.830 114.554 0.220 0.000 3.928 325 T HA 0.125 4.475 4.350 -0.001 0.000 0.247 325 T C 0.769 175.573 174.700 0.173 0.000 0.955 325 T CA 0.688 62.908 62.100 0.201 0.000 0.935 325 T CB -0.132 68.827 68.868 0.153 0.000 1.180 325 T HN 0.284 nan 8.240 nan 0.000 0.660 326 S N -1.040 114.772 115.700 0.188 0.000 2.323 326 S HA 0.174 4.643 4.470 -0.001 0.000 0.233 326 S C 1.101 175.821 174.600 0.200 0.000 0.898 326 S CA -0.113 58.184 58.200 0.161 0.000 1.321 326 S CB -0.515 62.737 63.200 0.088 0.000 0.921 326 S HN 0.418 nan 8.310 nan 0.000 0.398 327 L N 1.515 122.876 121.223 0.231 0.000 2.179 327 L HA 0.126 4.465 4.340 -0.001 0.000 0.208 327 L C 2.729 179.923 176.870 0.541 0.000 1.096 327 L CA 1.761 56.827 54.840 0.377 0.000 0.779 327 L CB -0.619 41.684 42.059 0.406 0.000 0.922 327 L HN 0.429 nan 8.230 nan 0.000 0.443 328 T N -0.923 113.968 114.554 0.562 0.000 2.777 328 T HA -0.164 4.185 4.350 -0.001 0.000 0.266 328 T C 1.867 176.820 174.700 0.421 0.000 1.040 328 T CA 2.141 64.563 62.100 0.537 0.000 1.141 328 T CB -0.216 69.007 68.868 0.592 0.000 0.868 328 T HN 0.385 nan 8.240 nan 0.000 0.444 329 T N 2.150 116.915 114.554 0.352 0.000 2.622 329 T HA -0.014 4.336 4.350 -0.001 0.000 0.266 329 T C 2.327 177.149 174.700 0.203 0.000 1.047 329 T CA 1.506 63.767 62.100 0.267 0.000 1.159 329 T CB -1.161 67.847 68.868 0.233 0.000 0.863 329 T HN 0.507 nan 8.240 nan 0.000 0.422 330 A N 1.869 124.828 122.820 0.231 0.000 1.903 330 A HA -0.039 4.281 4.320 -0.001 0.000 0.219 330 A C 2.670 180.511 177.584 0.428 0.000 1.191 330 A CA 2.286 54.487 52.037 0.274 0.000 0.638 330 A CB -1.651 17.509 19.000 0.266 0.000 0.823 330 A HN 0.561 nan 8.150 nan 0.000 0.451 331 G N -0.543 108.548 108.800 0.485 0.000 2.433 331 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.216 331 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.216 331 G C 1.518 176.476 174.900 0.097 0.000 1.186 331 G CA 0.910 46.161 45.100 0.251 0.000 0.779 331 G HN 0.479 nan 8.290 nan 0.000 0.543 332 L N 0.134 121.446 121.223 0.149 0.000 2.127 332 L HA -0.044 4.295 4.340 -0.001 0.000 0.211 332 L C 2.607 179.491 176.870 0.023 0.000 1.089 332 L CA 1.725 56.613 54.840 0.079 0.000 0.757 332 L CB -0.513 41.631 42.059 0.142 0.000 0.899 332 L HN 0.267 nan 8.230 nan 0.000 0.434 333 L N -0.257 120.997 121.223 0.052 0.000 1.988 333 L HA -0.241 4.098 4.340 -0.001 0.000 0.207 333 L C 2.536 179.338 176.870 -0.113 0.000 1.071 333 L CA 1.885 56.738 54.840 0.022 0.000 0.744 333 L CB -1.453 40.596 42.059 -0.015 0.000 0.893 333 L HN 0.300 nan 8.230 nan 0.000 0.433 334 Y N 0.723 120.846 120.300 -0.296 0.000 2.241 334 Y HA -0.244 4.306 4.550 -0.001 0.000 0.286 334 Y C 2.293 177.769 175.900 -0.706 0.000 1.166 334 Y CA 1.117 58.725 58.100 -0.819 0.000 1.203 334 Y CB -0.944 37.210 38.460 -0.510 0.000 0.977 334 Y HN 0.331 nan 8.280 nan 0.000 0.529 335 A N -0.700 121.879 122.820 -0.402 0.000 1.855 335 A HA -0.243 4.076 4.320 -0.001 0.000 0.215 335 A C 2.264 179.596 177.584 -0.419 0.000 1.191 335 A CA 1.479 53.274 52.037 -0.402 0.000 0.613 335 A CB -1.649 17.246 19.000 -0.175 0.000 0.829 335 A HN 0.624 nan 8.150 nan 0.000 0.442 336 Y N 0.552 120.547 120.300 -0.508 0.000 2.207 336 Y HA -0.182 4.367 4.550 -0.001 0.000 0.287 336 Y C 2.606 178.031 175.900 -0.791 0.000 1.156 336 Y CA 1.361 59.058 58.100 -0.671 0.000 1.182 336 Y CB -0.203 38.018 38.460 -0.399 0.000 0.979 336 Y HN 0.362 nan 8.280 nan 0.000 0.521 337 A N -0.433 121.776 122.820 -1.018 0.000 1.835 337 A HA -0.186 4.133 4.320 -0.001 0.000 0.215 337 A C 2.227 179.327 177.584 -0.808 0.000 1.199 337 A CA 2.160 53.319 52.037 -1.465 0.000 0.615 337 A CB -1.373 16.498 19.000 -1.882 0.000 0.838 337 A HN 0.289 nan 8.150 nan 0.000 0.444 338 V N 0.366 119.845 119.914 -0.725 0.000 2.380 338 V HA -0.225 3.895 4.120 -0.001 0.000 0.251 338 V C 2.714 178.558 176.094 -0.416 0.000 1.063 338 V CA 1.950 63.939 62.300 -0.518 0.000 1.055 338 V CB -1.800 29.650 31.823 -0.623 0.000 0.657 338 V HN 0.639 nan 8.190 nan 0.000 0.455 339 G N -0.309 108.190 108.800 -0.502 0.000 2.524 339 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.215 339 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.215 339 G C 1.693 176.338 174.900 -0.424 0.000 1.239 339 G CA 1.012 45.841 45.100 -0.451 0.000 0.798 339 G HN 0.514 nan 8.290 nan 0.000 0.557 340 S N 0.177 115.521 115.700 -0.593 0.000 2.584 340 S HA 0.126 4.595 4.470 -0.001 0.000 0.240 340 S C 0.600 175.066 174.600 -0.224 0.000 0.975 340 S CA 0.504 58.434 58.200 -0.450 0.000 0.949 340 S CB -0.012 62.794 63.200 -0.658 0.000 0.761 340 S HN 0.195 nan 8.310 nan 0.000 0.536 341 S N 1.458 117.048 115.700 -0.184 0.000 2.383 341 S HA 0.558 5.027 4.470 -0.001 0.000 0.196 341 S C -0.096 174.454 174.600 -0.083 0.000 1.364 341 S CA -0.824 57.326 58.200 -0.083 0.000 1.212 341 S CB 1.128 64.339 63.200 0.019 0.000 1.171 341 S HN 0.442 nan 8.310 nan 0.000 0.456 342 A N 1.900 124.672 122.820 -0.079 0.000 2.425 342 A HA 0.300 4.619 4.320 -0.001 0.000 0.242 342 A C 1.099 178.658 177.584 -0.042 0.000 1.077 342 A CA -0.208 51.790 52.037 -0.066 0.000 0.781 342 A CB 0.184 19.149 19.000 -0.058 0.000 1.020 342 A HN 0.692 nan 8.150 nan 0.000 0.494 343 D N 0.769 121.145 120.400 -0.038 0.000 2.077 343 D HA -0.116 4.523 4.640 -0.001 0.000 0.193 343 D C 0.283 176.569 176.300 -0.023 0.000 0.989 343 D CA 0.733 54.719 54.000 -0.025 0.000 0.831 343 D CB -0.354 40.430 40.800 -0.026 0.000 0.979 343 D HN 0.413 nan 8.370 nan 0.000 0.449 344 L N 0.821 122.028 121.223 -0.026 0.000 3.543 344 L HA -0.193 4.146 4.340 -0.001 0.000 0.591 344 L C -0.392 176.466 176.870 -0.021 0.000 1.028 344 L CA 0.311 55.137 54.840 -0.024 0.000 1.086 344 L CB -1.756 40.288 42.059 -0.025 0.000 1.124 344 L HN 0.301 nan 8.230 nan 0.000 0.705 345 A N 3.932 126.737 122.820 -0.024 0.000 2.549 345 A HA 0.560 4.880 4.320 -0.001 0.000 0.297 345 A C -0.171 177.391 177.584 -0.037 0.000 1.061 345 A CA -0.590 51.431 52.037 -0.027 0.000 0.690 345 A CB 1.679 20.665 19.000 -0.024 0.000 1.287 345 A HN 0.561 nan 8.150 nan 0.000 0.402 346 Q N 0.161 119.937 119.800 -0.040 0.000 2.361 346 Q HA 0.167 4.506 4.340 -0.001 0.000 0.276 346 Q C -0.016 175.934 176.000 -0.085 0.000 1.022 346 Q CA 0.235 56.011 55.803 -0.045 0.000 0.898 346 Q CB 0.521 29.232 28.738 -0.045 0.000 1.246 346 Q HN 0.709 nan 8.270 nan 0.000 0.410 347 Q N 2.309 122.047 119.800 -0.103 0.000 2.342 347 Q HA 0.206 4.545 4.340 -0.001 0.000 0.261 347 Q C -0.681 174.954 176.000 -0.609 0.000 0.841 347 Q CA 0.519 56.144 55.803 -0.297 0.000 0.969 347 Q CB 1.092 29.695 28.738 -0.226 0.000 1.136 347 Q HN 0.490 nan 8.270 nan 0.000 0.528 348 F N 0.394 120.336 119.950 -0.014 0.000 2.601 348 F HA 0.506 5.032 4.527 -0.001 0.000 0.309 348 F C -0.087 175.703 175.800 -0.016 0.000 1.089 348 F CA -1.126 56.867 58.000 -0.013 0.000 0.940 348 F CB 1.901 40.893 39.000 -0.012 0.000 1.273 348 F HN 0.030 nan 8.300 nan 0.000 0.450 349 C N -0.020 119.391 119.300 0.185 0.000 3.318 349 C HA 0.799 5.259 4.460 -0.001 0.000 0.322 349 C C 0.096 175.131 174.990 0.075 0.000 1.398 349 C CA -0.515 58.557 59.018 0.091 0.000 1.339 349 C CB 1.005 28.768 27.740 0.038 0.000 1.668 349 C HN 0.688 nan 8.230 nan 0.000 0.462 350 V N 1.207 121.146 119.914 0.042 0.000 2.484 350 V HA 0.410 4.529 4.120 -0.001 0.000 0.236 350 V C 1.998 178.107 176.094 0.024 0.000 1.062 350 V CA 2.174 64.491 62.300 0.029 0.000 1.081 350 V CB -0.257 31.576 31.823 0.016 0.000 0.751 350 V HN 1.235 nan 8.190 nan 0.000 0.484 351 G N 0.012 108.822 108.800 0.017 0.000 2.571 351 G HA2 0.106 4.066 3.960 -0.001 0.000 0.204 351 G HA3 0.106 4.066 3.960 -0.001 0.000 0.204 351 G C 0.002 174.910 174.900 0.013 0.000 1.315 351 G CA 0.518 45.628 45.100 0.016 0.000 0.593 351 G HN 0.539 nan 8.290 nan 0.000 1.002 352 D N 1.046 121.445 120.400 -0.001 0.000 2.217 352 D HA 0.508 5.147 4.640 -0.001 0.000 0.248 352 D C -0.481 175.792 176.300 -0.046 0.000 1.008 352 D CA -0.493 53.494 54.000 -0.022 0.000 0.914 352 D CB 1.841 42.621 40.800 -0.033 0.000 1.182 352 D HN 0.354 nan 8.370 nan 0.000 0.451 353 N N -0.969 117.671 118.700 -0.099 0.000 2.823 353 N HA 0.258 4.997 4.740 -0.001 0.000 0.251 353 N C -1.379 173.951 175.510 -0.300 0.000 1.392 353 N CA -1.033 51.939 53.050 -0.131 0.000 0.864 353 N CB 1.719 40.166 38.487 -0.067 0.000 1.481 353 N HN 0.404 nan 8.380 nan 0.000 0.508 354 K N -0.477 119.764 120.400 -0.265 0.000 2.154 354 K HA 0.280 4.600 4.320 -0.001 0.000 0.264 354 K C -0.595 175.842 176.600 -0.272 0.000 1.008 354 K CA -0.264 55.793 56.287 -0.384 0.000 0.937 354 K CB 0.296 32.675 32.500 -0.201 0.000 1.002 354 K HN 0.765 nan 8.250 nan 0.000 0.469 355 Y N -0.278 120.016 120.300 -0.009 0.000 2.476 355 Y HA 0.202 4.751 4.550 -0.001 0.000 0.261 355 Y C 0.116 176.010 175.900 -0.010 0.000 1.077 355 Y CA -0.357 57.736 58.100 -0.011 0.000 1.240 355 Y CB -0.644 37.811 38.460 -0.009 0.000 1.317 355 Y HN 0.675 nan 8.280 nan 0.000 0.540 356 T N 2.778 117.493 114.554 0.268 0.000 3.357 356 T HA -0.117 4.233 4.350 -0.001 0.000 0.422 356 T C -1.917 172.864 174.700 0.136 0.000 0.768 356 T CA 0.270 62.466 62.100 0.159 0.000 2.153 356 T CB -0.595 68.314 68.868 0.069 0.000 1.688 356 T HN 0.473 nan 8.240 nan 0.000 0.659 357 P HA 0.334 nan 4.420 nan 0.000 0.343 357 P C 0.077 177.391 177.300 0.023 0.000 1.358 357 P CA -0.242 62.880 63.100 0.038 0.000 0.802 357 P CB 0.195 31.870 31.700 -0.042 0.000 1.886 358 D N -0.871 119.529 120.400 -0.000 0.000 2.406 358 D HA -0.079 4.560 4.640 -0.001 0.000 0.234 358 D C -0.170 176.137 176.300 0.011 0.000 1.196 358 D CA 0.255 54.256 54.000 0.001 0.000 0.881 358 D CB -0.331 40.463 40.800 -0.009 0.000 1.205 358 D HN 0.360 nan 8.370 nan 0.000 0.453 359 D N -1.413 118.991 120.400 0.007 0.000 3.090 359 D HA -0.190 4.449 4.640 -0.001 0.000 0.215 359 D C 1.051 177.357 176.300 0.010 0.000 1.140 359 D CA 1.362 55.368 54.000 0.009 0.000 0.937 359 D CB -1.360 39.447 40.800 0.012 0.000 1.108 359 D HN 0.434 nan 8.370 nan 0.000 0.420 360 S N -3.107 112.599 115.700 0.010 0.000 2.489 360 S HA 0.029 4.498 4.470 -0.001 0.000 0.228 360 S C 1.527 176.127 174.600 -0.000 0.000 0.995 360 S CA 1.428 59.633 58.200 0.009 0.000 0.934 360 S CB 0.591 63.798 63.200 0.012 0.000 0.771 360 S HN 0.277 nan 8.310 nan 0.000 0.522 361 T N -0.323 114.230 114.554 -0.002 0.000 3.211 361 T HA 0.279 4.628 4.350 -0.001 0.000 0.261 361 T C 0.832 175.530 174.700 -0.003 0.000 0.880 361 T CA 0.066 62.162 62.100 -0.007 0.000 0.903 361 T CB -0.065 68.796 68.868 -0.011 0.000 1.264 361 T HN 0.449 nan 8.240 nan 0.000 0.532 362 G N 0.752 109.552 108.800 -0.001 0.000 2.621 362 G HA2 0.486 4.445 3.960 -0.001 0.000 0.306 362 G HA3 0.486 4.445 3.960 -0.001 0.000 0.306 362 G C 0.663 175.564 174.900 0.002 0.000 0.893 362 G CA 0.244 45.344 45.100 0.000 0.000 1.486 362 G HN 0.544 nan 8.290 nan 0.000 0.477 363 G N 1.056 109.858 108.800 0.003 0.000 4.260 363 G HA2 0.159 4.118 3.960 -0.001 0.000 0.204 363 G HA3 0.159 4.118 3.960 -0.001 0.000 0.204 363 G C 0.595 175.499 174.900 0.006 0.000 0.952 363 G CA -0.162 44.941 45.100 0.005 0.000 0.815 363 G HN 0.846 nan 8.290 nan 0.000 0.465 364 L N 0.808 122.035 121.223 0.007 0.000 4.001 364 L HA -0.265 4.075 4.340 -0.001 0.000 0.413 364 L C 1.960 178.838 176.870 0.013 0.000 1.185 364 L CA 0.822 55.668 54.840 0.009 0.000 0.963 364 L CB -1.983 40.081 42.059 0.009 0.000 1.976 364 L HN 0.337 nan 8.230 nan 0.000 0.939 365 T N -1.798 112.763 114.554 0.012 0.000 2.857 365 T HA -0.099 4.250 4.350 -0.001 0.000 0.266 365 T C 1.124 175.838 174.700 0.023 0.000 1.048 365 T CA 1.299 63.408 62.100 0.015 0.000 1.139 365 T CB -0.283 68.591 68.868 0.010 0.000 0.874 365 T HN 0.635 nan 8.240 nan 0.000 0.455 366 T N 3.180 117.745 114.554 0.019 0.000 2.432 366 T HA -0.146 4.204 4.350 -0.001 0.000 0.194 366 T C 0.628 175.361 174.700 0.054 0.000 1.205 366 T CA 0.328 62.446 62.100 0.030 0.000 3.771 366 T CB -0.469 68.413 68.868 0.024 0.000 0.650 366 T HN 0.400 nan 8.240 nan 0.000 0.228 367 N N -0.257 118.489 118.700 0.077 0.000 2.143 367 N HA 0.153 4.893 4.740 -0.001 0.000 0.294 367 N C 0.934 176.553 175.510 0.181 0.000 0.929 367 N CA 0.312 53.432 53.050 0.116 0.000 0.723 367 N CB 0.120 38.656 38.487 0.083 0.000 1.981 367 N HN 0.643 nan 8.380 nan 0.000 0.854 368 A N 2.783 125.672 122.820 0.114 0.000 2.455 368 A HA 0.382 4.701 4.320 -0.001 0.000 0.244 368 A C -2.173 175.418 177.584 0.012 0.000 1.099 368 A CA -0.161 51.929 52.037 0.088 0.000 0.786 368 A CB -0.821 18.192 19.000 0.023 0.000 1.051 368 A HN -0.003 nan 8.150 nan 0.000 0.508 369 P HA 0.289 nan 4.420 nan 0.000 0.269 369 P C -2.362 174.558 177.300 -0.633 0.000 1.215 369 P CA -0.811 61.876 63.100 -0.688 0.000 0.780 369 P CB -0.499 30.852 31.700 -0.581 0.000 0.898 370 P HA -0.072 nan 4.420 nan 0.000 0.269 370 P C 0.919 177.983 177.300 -0.394 0.000 1.200 370 P CA 0.375 63.062 63.100 -0.687 0.000 0.779 370 P CB 0.330 31.349 31.700 -1.134 0.000 0.841 371 Q N 0.397 120.079 119.800 -0.197 0.000 2.331 371 Q HA 0.057 4.396 4.340 -0.001 0.000 0.203 371 Q C 1.183 177.193 176.000 0.017 0.000 0.944 371 Q CA 0.979 56.738 55.803 -0.074 0.000 0.892 371 Q CB 0.026 28.736 28.738 -0.047 0.000 0.983 371 Q HN 0.646 nan 8.270 nan 0.000 0.482 372 G N -0.369 108.464 108.800 0.054 0.000 2.782 372 G HA2 0.379 4.338 3.960 -0.001 0.000 0.201 372 G HA3 0.379 4.338 3.960 -0.001 0.000 0.201 372 G C 0.306 175.493 174.900 0.478 0.000 1.374 372 G CA -0.434 44.780 45.100 0.190 0.000 1.039 372 G HN 0.098 nan 8.290 nan 0.000 0.576 373 R N -0.630 120.154 120.500 0.473 0.000 2.566 373 R HA 0.161 4.501 4.340 -0.001 0.000 0.388 373 R C -0.436 176.287 176.300 0.706 0.000 0.989 373 R CA -0.397 56.078 56.100 0.626 0.000 1.164 373 R CB 0.771 31.287 30.300 0.361 0.000 1.459 373 R HN 0.484 nan 8.270 nan 0.000 0.553 374 D N 1.767 122.447 120.400 0.466 0.000 2.426 374 D HA -0.049 4.590 4.640 -0.001 0.000 0.261 374 D C 1.399 177.813 176.300 0.190 0.000 1.245 374 D CA 0.272 54.419 54.000 0.244 0.000 0.917 374 D CB 1.159 42.041 40.800 0.137 0.000 1.123 374 D HN -0.125 nan 8.370 nan 0.000 0.508 375 V N 4.615 124.379 119.914 -0.250 0.000 2.278 375 V HA -0.290 3.829 4.120 -0.001 0.000 0.251 375 V C 2.595 178.520 176.094 -0.281 0.000 1.062 375 V CA 1.252 63.053 62.300 -0.831 0.000 1.038 375 V CB -0.618 30.523 31.823 -1.137 0.000 0.646 375 V HN 0.510 nan 8.190 nan 0.000 0.447 376 V N -0.353 119.478 119.914 -0.139 0.000 2.343 376 V HA -0.291 3.829 4.120 -0.001 0.000 0.247 376 V C 2.498 178.620 176.094 0.047 0.000 1.051 376 V CA 2.329 64.607 62.300 -0.037 0.000 1.036 376 V CB -0.525 31.280 31.823 -0.030 0.000 0.654 376 V HN 0.593 nan 8.190 nan 0.000 0.451 377 E N -1.183 119.057 120.200 0.066 0.000 2.031 377 E HA -0.240 4.109 4.350 -0.001 0.000 0.193 377 E C 2.003 178.669 176.600 0.110 0.000 0.994 377 E CA 1.880 58.310 56.400 0.050 0.000 0.800 377 E CB -0.215 29.480 29.700 -0.008 0.000 0.752 377 E HN 0.667 nan 8.360 nan 0.000 0.447 378 W N 0.741 122.141 121.300 0.167 0.000 2.335 378 W HA -0.167 4.493 4.660 -0.001 0.000 0.311 378 W C 2.092 178.852 176.519 0.402 0.000 1.213 378 W CA 0.915 58.453 57.345 0.322 0.000 1.274 378 W CB -0.460 29.266 29.460 0.444 0.000 1.148 378 W HN 0.130 nan 8.180 nan 0.000 0.498 379 L N -0.230 121.252 121.223 0.431 0.000 2.013 379 L HA -0.224 4.116 4.340 -0.001 0.000 0.212 379 L C 2.713 179.785 176.870 0.336 0.000 1.073 379 L CA 1.665 56.722 54.840 0.362 0.000 0.753 379 L CB -1.628 40.528 42.059 0.162 0.000 0.890 379 L HN 0.180 nan 8.230 nan 0.000 0.432 380 G N -0.696 108.242 108.800 0.230 0.000 2.529 380 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.219 380 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.219 380 G C 1.224 176.240 174.900 0.195 0.000 1.177 380 G CA 0.966 46.162 45.100 0.159 0.000 0.773 380 G HN 0.552 nan 8.290 nan 0.000 0.573 381 W N 0.603 121.952 121.300 0.082 0.000 2.333 381 W HA -0.051 4.608 4.660 -0.001 0.000 0.316 381 W C 2.192 178.825 176.519 0.191 0.000 1.215 381 W CA 1.668 59.060 57.345 0.077 0.000 1.278 381 W CB -0.545 28.899 29.460 -0.026 0.000 1.154 381 W HN 0.121 nan 8.180 nan 0.000 0.486 382 F N 1.804 121.973 119.950 0.364 0.000 2.171 382 F HA -0.181 4.345 4.527 -0.001 0.000 0.300 382 F C 2.326 178.096 175.800 -0.049 0.000 1.090 382 F CA 2.282 60.369 58.000 0.145 0.000 1.293 382 F CB -0.701 38.557 39.000 0.430 0.000 1.013 382 F HN -0.115 nan 8.300 nan 0.000 0.486 383 E N 0.037 120.211 120.200 -0.044 0.000 2.160 383 E HA -0.228 4.121 4.350 -0.001 0.000 0.195 383 E C 1.548 177.995 176.600 -0.256 0.000 0.991 383 E CA 1.427 57.731 56.400 -0.159 0.000 0.810 383 E CB -0.300 29.391 29.700 -0.015 0.000 0.742 383 E HN 0.522 nan 8.360 nan 0.000 0.466 384 D N -0.034 120.194 120.400 -0.287 0.000 2.333 384 D HA -0.044 4.595 4.640 -0.001 0.000 0.208 384 D C 0.508 176.572 176.300 -0.393 0.000 0.984 384 D CA 0.409 54.231 54.000 -0.297 0.000 0.873 384 D CB 0.213 40.863 40.800 -0.251 0.000 0.935 384 D HN 0.051 nan 8.370 nan 0.000 0.521 385 Q N 0.343 119.807 119.800 -0.561 0.000 2.579 385 Q HA 0.196 4.535 4.340 -0.001 0.000 0.344 385 Q C -0.385 175.369 176.000 -0.409 0.000 0.997 385 Q CA -0.114 55.394 55.803 -0.492 0.000 0.991 385 Q CB -0.479 27.891 28.738 -0.614 0.000 1.279 385 Q HN 0.144 nan 8.270 nan 0.000 0.420 386 N N 0.555 119.052 118.700 -0.339 0.000 2.690 386 N HA -0.339 4.400 4.740 -0.001 0.000 0.249 386 N C -0.619 174.683 175.510 -0.347 0.000 1.125 386 N CA 0.741 53.630 53.050 -0.268 0.000 0.794 386 N CB -0.612 37.773 38.487 -0.170 0.000 1.152 386 N HN 0.389 nan 8.380 nan 0.000 0.571 387 R N -2.875 117.222 120.500 -0.673 0.000 3.875 387 R HA -0.206 4.133 4.340 -0.001 0.000 0.321 387 R C -0.853 175.208 176.300 -0.398 0.000 1.196 387 R CA 1.089 56.554 56.100 -1.059 0.000 0.868 387 R CB -1.102 28.893 30.300 -0.508 0.000 1.333 387 R HN 0.180 nan 8.270 nan 0.000 0.522 388 K N 0.844 121.103 120.400 -0.237 0.000 2.235 388 K HA 0.341 4.661 4.320 -0.001 0.000 0.266 388 K C -2.435 174.244 176.600 0.132 0.000 0.980 388 K CA -2.376 53.927 56.287 0.027 0.000 0.849 388 K CB 1.099 33.596 32.500 -0.006 0.000 1.098 388 K HN -0.230 nan 8.250 nan 0.000 0.445 389 P HA -0.066 nan 4.420 nan 0.000 0.261 389 P C -0.599 176.784 177.300 0.138 0.000 1.173 389 P CA 0.015 63.283 63.100 0.280 0.000 0.760 389 P CB 0.238 32.069 31.700 0.217 0.000 0.783 390 T N 1.861 116.488 114.554 0.121 0.000 2.919 390 T HA 0.154 4.503 4.350 -0.001 0.000 0.302 390 T C -1.517 173.204 174.700 0.035 0.000 1.031 390 T CA -1.606 60.542 62.100 0.081 0.000 1.127 390 T CB 0.188 69.164 68.868 0.179 0.000 0.952 390 T HN 0.233 nan 8.240 nan 0.000 0.540 391 P HA -0.236 nan 4.420 nan 0.000 0.222 391 P C 0.928 178.252 177.300 0.041 0.000 1.154 391 P CA 1.611 64.737 63.100 0.043 0.000 0.874 391 P CB 0.095 31.826 31.700 0.051 0.000 0.787 392 D N -1.377 119.054 120.400 0.052 0.000 2.085 392 D HA -0.093 4.546 4.640 -0.001 0.000 0.199 392 D C 2.134 178.435 176.300 0.002 0.000 0.981 392 D CA 1.093 55.137 54.000 0.073 0.000 0.834 392 D CB -0.497 40.404 40.800 0.167 0.000 0.992 392 D HN -0.012 nan 8.370 nan 0.000 0.457 393 M N -0.555 118.883 119.600 -0.271 0.000 2.088 393 M HA -0.233 4.246 4.480 -0.001 0.000 0.256 393 M C 2.244 178.464 176.300 -0.133 0.000 1.071 393 M CA 1.441 56.478 55.300 -0.439 0.000 1.097 393 M CB -0.407 31.833 32.600 -0.600 0.000 1.315 393 M HN 0.139 nan 8.290 nan 0.000 0.406 394 M N 0.371 119.908 119.600 -0.104 0.000 2.088 394 M HA -0.276 4.203 4.480 -0.001 0.000 0.256 394 M C 2.209 178.462 176.300 -0.078 0.000 1.071 394 M CA 2.077 57.325 55.300 -0.088 0.000 1.097 394 M CB -0.467 32.135 32.600 0.003 0.000 1.315 394 M HN 0.198 nan 8.290 nan 0.000 0.406 395 Q N -1.605 118.190 119.800 -0.008 0.000 2.167 395 Q HA -0.178 4.161 4.340 -0.001 0.000 0.202 395 Q C 1.923 177.926 176.000 0.006 0.000 0.970 395 Q CA 1.676 57.483 55.803 0.008 0.000 0.855 395 Q CB -0.579 28.183 28.738 0.040 0.000 0.911 395 Q HN 0.703 nan 8.270 nan 0.000 0.438 396 Y N -0.137 120.130 120.300 -0.055 0.000 2.097 396 Y HA -0.241 4.309 4.550 -0.001 0.000 0.282 396 Y C 1.964 177.797 175.900 -0.111 0.000 1.152 396 Y CA 1.954 60.035 58.100 -0.032 0.000 1.136 396 Y CB -0.609 37.899 38.460 0.080 0.000 0.975 396 Y HN 0.177 nan 8.280 nan 0.000 0.498 397 A N 0.940 123.626 122.820 -0.224 0.000 1.849 397 A HA -0.317 4.002 4.320 -0.001 0.000 0.217 397 A C 2.296 179.700 177.584 -0.299 0.000 1.202 397 A CA 2.340 54.120 52.037 -0.429 0.000 0.629 397 A CB -1.172 17.252 19.000 -0.960 0.000 0.834 397 A HN 0.583 nan 8.150 nan 0.000 0.447 398 K N -0.443 119.845 120.400 -0.187 0.000 2.066 398 K HA -0.309 4.011 4.320 -0.001 0.000 0.221 398 K C 2.198 178.730 176.600 -0.114 0.000 1.056 398 K CA 2.344 58.586 56.287 -0.075 0.000 0.950 398 K CB -0.296 32.182 32.500 -0.036 0.000 0.726 398 K HN 0.497 nan 8.250 nan 0.000 0.456 399 R N -0.278 120.120 120.500 -0.169 0.000 2.120 399 R HA -0.109 4.230 4.340 -0.001 0.000 0.234 399 R C 2.416 178.584 176.300 -0.220 0.000 1.123 399 R CA 1.107 57.103 56.100 -0.174 0.000 0.975 399 R CB -0.327 29.868 30.300 -0.175 0.000 0.866 399 R HN 0.352 nan 8.270 nan 0.000 0.446 400 A N 0.916 123.540 122.820 -0.327 0.000 1.873 400 A HA -0.118 4.202 4.320 -0.001 0.000 0.215 400 A C 2.263 179.759 177.584 -0.147 0.000 1.186 400 A CA 1.763 53.631 52.037 -0.281 0.000 0.616 400 A CB -0.465 18.317 19.000 -0.363 0.000 0.823 400 A HN 0.246 nan 8.150 nan 0.000 0.442 401 V N -1.658 118.198 119.914 -0.097 0.000 3.506 401 V HA 0.172 4.292 4.120 -0.001 0.000 0.263 401 V C 1.266 177.341 176.094 -0.033 0.000 1.203 401 V CA 0.602 62.882 62.300 -0.034 0.000 1.133 401 V CB -1.561 30.285 31.823 0.039 0.000 0.802 401 V HN 0.582 nan 8.190 nan 0.000 0.459 402 M N 0.793 120.366 119.600 -0.045 0.000 1.878 402 M HA 0.400 4.879 4.480 -0.001 0.000 0.236 402 M C 1.266 177.541 176.300 -0.042 0.000 1.315 402 M CA 0.601 55.878 55.300 -0.037 0.000 0.986 402 M CB -0.477 32.101 32.600 -0.036 0.000 1.324 402 M HN 0.501 nan 8.290 nan 0.000 0.474 403 S N -2.004 113.676 115.700 -0.035 0.000 3.420 403 S HA -0.157 4.313 4.470 -0.001 0.000 0.367 403 S C -0.461 174.119 174.600 -0.034 0.000 1.063 403 S CA 0.716 58.896 58.200 -0.033 0.000 1.073 403 S CB -2.204 60.975 63.200 -0.036 0.000 0.905 403 S HN 0.633 nan 8.310 nan 0.000 0.485 404 L N 1.124 122.328 121.223 -0.032 0.000 2.296 404 L HA 0.648 4.988 4.340 -0.001 0.000 0.286 404 L C 0.097 176.953 176.870 -0.024 0.000 1.023 404 L CA 0.078 54.900 54.840 -0.030 0.000 0.812 404 L CB 1.707 43.748 42.059 -0.030 0.000 1.223 404 L HN 0.483 nan 8.230 nan 0.000 0.421 405 Q N 2.071 121.858 119.800 -0.022 0.000 2.399 405 Q HA 0.637 4.976 4.340 -0.001 0.000 0.276 405 Q C 0.311 176.302 176.000 -0.015 0.000 1.098 405 Q CA -0.437 55.355 55.803 -0.018 0.000 0.827 405 Q CB 1.878 30.605 28.738 -0.017 0.000 1.386 405 Q HN 0.855 nan 8.270 nan 0.000 0.443 406 G N 1.459 110.251 108.800 -0.013 0.000 2.338 406 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.296 406 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.296 406 G C -0.301 174.594 174.900 -0.009 0.000 1.040 406 G CA 0.102 45.196 45.100 -0.010 0.000 1.004 406 G HN 0.349 nan 8.290 nan 0.000 0.509 407 L N -1.079 120.139 121.223 -0.009 0.000 2.453 407 L HA 0.588 4.927 4.340 -0.001 0.000 0.261 407 L C 1.257 178.127 176.870 -0.001 0.000 1.179 407 L CA -0.791 54.046 54.840 -0.006 0.000 0.813 407 L CB 0.486 42.541 42.059 -0.006 0.000 1.110 407 L HN 0.195 nan 8.230 nan 0.000 0.466 408 R N 0.429 120.931 120.500 0.004 0.000 2.553 408 R HA 0.329 4.668 4.340 -0.001 0.000 0.263 408 R C -0.425 175.883 176.300 0.013 0.000 1.066 408 R CA -0.645 55.460 56.100 0.009 0.000 1.135 408 R CB 0.514 30.821 30.300 0.012 0.000 1.148 408 R HN 0.470 nan 8.270 nan 0.000 0.558 409 E N 1.193 121.402 120.200 0.014 0.000 2.410 409 E HA 0.019 4.368 4.350 -0.001 0.000 0.255 409 E C -0.242 176.376 176.600 0.030 0.000 1.194 409 E CA -0.080 56.331 56.400 0.018 0.000 0.955 409 E CB 0.349 30.058 29.700 0.015 0.000 0.988 409 E HN 0.316 nan 8.360 nan 0.000 0.461 410 K N -0.713 119.709 120.400 0.036 0.000 2.971 410 K HA -0.249 4.070 4.320 -0.001 0.000 0.265 410 K C -0.048 176.591 176.600 0.064 0.000 1.052 410 K CA 0.908 57.225 56.287 0.051 0.000 0.780 410 K CB -1.370 31.157 32.500 0.046 0.000 1.214 410 K HN 0.439 nan 8.250 nan 0.000 0.478 411 T N -0.437 114.153 114.554 0.059 0.000 2.943 411 T HA 0.491 4.840 4.350 -0.001 0.000 0.284 411 T C 1.391 176.134 174.700 0.072 0.000 1.015 411 T CA -0.482 61.653 62.100 0.058 0.000 1.042 411 T CB 1.139 70.028 68.868 0.035 0.000 1.055 411 T HN 0.275 nan 8.240 nan 0.000 0.500 412 I N 1.600 122.195 120.570 0.041 0.000 2.614 412 I HA 0.250 4.419 4.170 -0.001 0.000 0.258 412 I C 2.032 178.180 176.117 0.052 0.000 1.189 412 I CA 1.357 62.669 61.300 0.020 0.000 1.462 412 I CB -0.544 37.364 38.000 -0.153 0.000 1.092 412 I HN 0.653 nan 8.210 nan 0.000 0.442 413 G N 1.458 110.270 108.800 0.020 0.000 2.404 413 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.215 413 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.215 413 G C 1.635 176.547 174.900 0.019 0.000 1.174 413 G CA 0.962 46.068 45.100 0.010 0.000 0.780 413 G HN 0.368 nan 8.290 nan 0.000 0.537 414 K N -0.086 120.332 120.400 0.030 0.000 2.209 414 K HA -0.085 4.234 4.320 -0.001 0.000 0.204 414 K C 1.966 178.574 176.600 0.014 0.000 1.048 414 K CA 0.938 57.234 56.287 0.015 0.000 0.940 414 K CB -0.643 31.869 32.500 0.020 0.000 0.729 414 K HN 0.430 nan 8.250 nan 0.000 0.451 415 Y N 0.021 120.286 120.300 -0.057 0.000 2.109 415 Y HA -0.134 4.415 4.550 -0.001 0.000 0.285 415 Y C 1.992 177.824 175.900 -0.114 0.000 1.131 415 Y CA 2.188 60.241 58.100 -0.078 0.000 1.121 415 Y CB -0.688 37.747 38.460 -0.041 0.000 0.987 415 Y HN 0.070 nan 8.280 nan 0.000 0.495 416 A N 0.290 123.098 122.820 -0.020 0.000 1.940 416 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 416 A C 2.248 179.749 177.584 -0.138 0.000 1.176 416 A CA 2.015 53.995 52.037 -0.095 0.000 0.631 416 A CB -0.768 18.280 19.000 0.080 0.000 0.814 416 A HN 0.566 nan 8.150 nan 0.000 0.446 417 K N -0.735 119.612 120.400 -0.089 0.000 1.973 417 K HA -0.089 4.230 4.320 -0.001 0.000 0.210 417 K C 2.377 178.902 176.600 -0.125 0.000 1.045 417 K CA 1.363 57.611 56.287 -0.064 0.000 0.937 417 K CB -0.353 32.122 32.500 -0.042 0.000 0.721 417 K HN 0.341 nan 8.250 nan 0.000 0.438 418 S N 0.406 116.007 115.700 -0.166 0.000 2.407 418 S HA -0.223 4.246 4.470 -0.001 0.000 0.235 418 S C 1.744 176.179 174.600 -0.275 0.000 1.036 418 S CA 1.918 60.006 58.200 -0.186 0.000 1.013 418 S CB -0.288 62.806 63.200 -0.176 0.000 0.820 418 S HN 0.397 nan 8.310 nan 0.000 0.476 419 E N 0.310 120.226 120.200 -0.474 0.000 2.008 419 E HA 0.023 4.372 4.350 -0.001 0.000 0.191 419 E C 1.226 177.581 176.600 -0.409 0.000 0.986 419 E CA 1.485 57.498 56.400 -0.646 0.000 0.807 419 E CB -0.413 28.555 29.700 -1.221 0.000 0.766 419 E HN 0.667 nan 8.360 nan 0.000 0.450 420 F N -0.283 119.584 119.950 -0.138 0.000 2.727 420 F HA 0.209 4.735 4.527 -0.001 0.000 0.302 420 F C 0.406 176.166 175.800 -0.065 0.000 1.097 420 F CA -0.384 57.569 58.000 -0.078 0.000 1.330 420 F CB 0.665 39.628 39.000 -0.062 0.000 1.084 420 F HN -0.048 nan 8.300 nan 0.000 0.578 421 D N 1.855 122.297 120.400 0.070 0.000 2.505 421 D HA 0.294 4.933 4.640 -0.001 0.000 0.242 421 D C -0.533 175.774 176.300 0.012 0.000 1.136 421 D CA 0.128 54.147 54.000 0.032 0.000 0.954 421 D CB 0.111 40.913 40.800 0.002 0.000 1.002 421 D HN 0.128 nan 8.370 nan 0.000 0.512 422 K N 0.000 120.416 120.400 0.027 0.000 2.780 422 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 422 K CA 0.000 56.297 56.287 0.016 0.000 0.838 422 K CB 0.000 32.509 32.500 0.015 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543