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 1in8_1_A DATA FIRST_RESID 17 DATA SEQUENCE QFLRPKSLDE FIGQENVKKK LSLALEAAKM RGEVLDHVLL AGPPGLGKTT DATA SEQUENCE LAHIIASELQ TNIHVTSGPV LVKQGDMAAI LTSLERGDVL FIDEIHRLNK DATA SEQUENCE AVEELLYSAI EDFQIXXXXX XXXXXXXXXX DIQPFTLVGA TVRSGLLSSP DATA SEQUENCE LRSRFGIILE LDFYTVKELK EIIKRAASLM DVEIEDAAAE MIAKRSRGTP DATA SEQUENCE RIAIRLTKRV RDMLTVVKAD RINTDIVLKT MEVLNIDDEG LDEFDRKILK DATA SEQUENCE TIIEIYRGGP VGLNALAASL GVEADTLSEV YEPYLLQAGF LARTPRGRIV DATA SEQUENCE TEKAYKHLKY EVP 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 17 Q HA 0.000 nan 4.340 nan 0.000 0.214 17 Q C 0.000 175.974 176.000 -0.043 0.000 1.003 17 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 17 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 18 F N -0.783 119.146 119.950 -0.035 0.000 2.546 18 F HA 0.108 4.635 4.527 -0.000 0.000 0.298 18 F C 1.342 177.123 175.800 -0.032 0.000 1.120 18 F CA 0.712 58.695 58.000 -0.029 0.000 1.456 18 F CB -0.196 38.790 39.000 -0.024 0.000 1.088 18 F HN -0.038 nan 8.300 nan 0.000 0.572 19 L N 0.029 120.817 121.223 -0.725 0.000 2.640 19 L HA 0.235 4.575 4.340 -0.000 0.000 0.230 19 L C 1.075 177.771 176.870 -0.290 0.000 1.123 19 L CA -0.151 54.371 54.840 -0.529 0.000 0.900 19 L CB -0.120 41.518 42.059 -0.702 0.000 1.146 19 L HN -0.005 nan 8.230 nan 0.000 0.484 20 R N 2.072 122.436 120.500 -0.226 0.000 2.267 20 R HA 0.236 4.576 4.340 -0.000 0.000 0.319 20 R C -2.310 173.948 176.300 -0.069 0.000 1.067 20 R CA -1.679 54.337 56.100 -0.139 0.000 0.936 20 R CB 0.753 30.974 30.300 -0.131 0.000 1.006 20 R HN -0.166 nan 8.270 nan 0.000 0.452 21 P HA -0.039 nan 4.420 nan 0.000 0.262 21 P C -0.394 176.945 177.300 0.065 0.000 1.182 21 P CA 0.156 63.280 63.100 0.039 0.000 0.761 21 P CB 0.659 32.432 31.700 0.122 0.000 0.795 22 K N 0.610 121.041 120.400 0.053 0.000 2.361 22 K HA 0.140 4.459 4.320 -0.000 0.000 0.194 22 K C 0.738 177.371 176.600 0.056 0.000 1.032 22 K CA 0.591 56.906 56.287 0.047 0.000 1.048 22 K CB 0.118 32.638 32.500 0.033 0.000 0.842 22 K HN 0.599 nan 8.250 nan 0.000 0.526 23 S N -1.355 114.389 115.700 0.073 0.000 2.625 23 S HA 0.376 4.846 4.470 -0.000 0.000 0.271 23 S C 0.772 175.426 174.600 0.091 0.000 1.161 23 S CA -0.870 57.366 58.200 0.060 0.000 0.820 23 S CB 0.822 64.047 63.200 0.043 0.000 1.137 23 S HN -0.058 nan 8.310 nan 0.000 0.470 24 L N 0.693 121.945 121.223 0.049 0.000 2.191 24 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 24 L C 1.671 178.609 176.870 0.113 0.000 1.103 24 L CA 1.289 56.162 54.840 0.055 0.000 0.769 24 L CB -0.572 41.476 42.059 -0.017 0.000 0.908 24 L HN 0.716 nan 8.230 nan 0.000 0.438 25 D N 0.177 120.624 120.400 0.078 0.000 2.219 25 D HA -0.160 4.480 4.640 -0.000 0.000 0.205 25 D C 1.660 178.013 176.300 0.087 0.000 0.970 25 D CA 1.116 55.159 54.000 0.072 0.000 0.851 25 D CB 0.090 40.918 40.800 0.047 0.000 0.943 25 D HN 0.481 nan 8.370 nan 0.000 0.488 26 E N -0.770 119.492 120.200 0.104 0.000 2.474 26 E HA 0.024 4.374 4.350 -0.000 0.000 0.195 26 E C -0.053 176.616 176.600 0.116 0.000 1.039 26 E CA -0.375 56.076 56.400 0.085 0.000 0.881 26 E CB 0.281 30.018 29.700 0.061 0.000 0.970 26 E HN 0.086 nan 8.360 nan 0.000 0.486 27 F N 2.023 121.985 119.950 0.019 0.000 2.368 27 F HA 0.266 4.793 4.527 -0.000 0.000 0.362 27 F C 0.043 175.880 175.800 0.062 0.000 1.137 27 F CA -0.657 57.365 58.000 0.037 0.000 1.161 27 F CB 0.220 39.243 39.000 0.038 0.000 1.265 27 F HN -0.205 nan 8.300 nan 0.000 0.530 28 I N 5.859 126.397 120.570 -0.052 0.000 2.575 28 I HA 0.376 4.546 4.170 -0.000 0.000 0.285 28 I C 1.012 177.238 176.117 0.181 0.000 1.085 28 I CA 0.495 61.822 61.300 0.045 0.000 1.403 28 I CB 0.111 38.094 38.000 -0.028 0.000 1.409 28 I HN 0.835 nan 8.210 nan 0.000 0.557 29 G N 4.502 113.422 108.800 0.200 0.000 2.698 29 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.233 29 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.233 29 G C -0.131 174.864 174.900 0.158 0.000 1.352 29 G CA -0.474 44.735 45.100 0.181 0.000 0.879 29 G HN 0.677 nan 8.290 nan 0.000 0.567 30 Q N -1.190 118.579 119.800 -0.052 0.000 2.451 30 Q HA -0.177 4.163 4.340 -0.000 0.000 0.305 30 Q C 1.500 177.507 176.000 0.012 0.000 1.345 30 Q CA 1.648 57.423 55.803 -0.046 0.000 0.854 30 Q CB -1.200 27.600 28.738 0.105 0.000 1.162 30 Q HN 0.794 nan 8.270 nan 0.000 0.440 31 E N 0.471 120.675 120.200 0.007 0.000 2.070 31 E HA -0.157 4.193 4.350 -0.000 0.000 0.197 31 E C 1.438 178.032 176.600 -0.011 0.000 1.004 31 E CA 1.081 57.487 56.400 0.011 0.000 0.805 31 E CB -0.030 29.676 29.700 0.010 0.000 0.744 31 E HN 0.484 nan 8.360 nan 0.000 0.451 32 N N 0.391 119.076 118.700 -0.025 0.000 2.166 32 N HA -0.115 4.624 4.740 -0.000 0.000 0.186 32 N C 2.028 177.514 175.510 -0.040 0.000 1.019 32 N CA 0.859 53.890 53.050 -0.030 0.000 0.856 32 N CB -0.311 38.156 38.487 -0.034 0.000 0.993 32 N HN 0.017 nan 8.380 nan 0.000 0.426 33 V N 1.734 121.616 119.914 -0.053 0.000 2.307 33 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 33 V C 2.210 178.252 176.094 -0.087 0.000 1.045 33 V CA 1.463 63.719 62.300 -0.074 0.000 1.024 33 V CB -0.323 31.445 31.823 -0.092 0.000 0.651 33 V HN 0.295 nan 8.190 nan 0.000 0.449 34 K N 0.762 121.114 120.400 -0.080 0.000 2.057 34 K HA -0.225 4.094 4.320 -0.000 0.000 0.207 34 K C 2.209 178.778 176.600 -0.052 0.000 1.049 34 K CA 1.859 58.096 56.287 -0.082 0.000 0.931 34 K CB -0.280 32.200 32.500 -0.034 0.000 0.714 34 K HN 0.633 nan 8.250 nan 0.000 0.440 35 K N 1.337 121.718 120.400 -0.032 0.000 2.097 35 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 35 K C 1.790 178.373 176.600 -0.028 0.000 1.049 35 K CA 1.353 57.626 56.287 -0.023 0.000 0.933 35 K CB -0.105 32.386 32.500 -0.015 0.000 0.717 35 K HN -0.007 nan 8.250 nan 0.000 0.442 36 K N 0.578 120.958 120.400 -0.033 0.000 2.025 36 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 36 K C 2.181 178.760 176.600 -0.035 0.000 1.049 36 K CA 1.208 57.476 56.287 -0.031 0.000 0.933 36 K CB -0.258 32.223 32.500 -0.032 0.000 0.714 36 K HN 0.045 nan 8.250 nan 0.000 0.438 37 L N 1.049 122.242 121.223 -0.051 0.000 2.056 37 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 37 L C 2.367 179.209 176.870 -0.047 0.000 1.078 37 L CA 1.665 56.471 54.840 -0.056 0.000 0.749 37 L CB -0.725 41.279 42.059 -0.092 0.000 0.901 37 L HN 0.067 nan 8.230 nan 0.000 0.433 38 S N -0.953 114.720 115.700 -0.047 0.000 2.370 38 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 38 S C 2.028 176.614 174.600 -0.024 0.000 1.033 38 S CA 1.641 59.821 58.200 -0.034 0.000 1.011 38 S CB -0.554 62.630 63.200 -0.027 0.000 0.852 38 S HN 0.450 nan 8.310 nan 0.000 0.457 39 L N 1.889 123.099 121.223 -0.022 0.000 1.989 39 L HA 0.014 4.354 4.340 -0.000 0.000 0.211 39 L C 2.479 179.339 176.870 -0.017 0.000 1.071 39 L CA 2.417 57.247 54.840 -0.017 0.000 0.749 39 L CB -1.301 40.749 42.059 -0.016 0.000 0.890 39 L HN 0.311 nan 8.230 nan 0.000 0.431 40 A N -0.744 122.064 122.820 -0.020 0.000 1.902 40 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 40 A C 2.311 179.883 177.584 -0.020 0.000 1.181 40 A CA 1.892 53.917 52.037 -0.019 0.000 0.623 40 A CB -0.888 18.101 19.000 -0.018 0.000 0.818 40 A HN 0.518 nan 8.150 nan 0.000 0.443 41 L N -0.899 120.311 121.223 -0.021 0.000 1.994 41 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 41 L C 2.743 179.604 176.870 -0.016 0.000 1.071 41 L CA 2.035 56.863 54.840 -0.020 0.000 0.745 41 L CB -0.437 41.607 42.059 -0.025 0.000 0.892 41 L HN 0.624 nan 8.230 nan 0.000 0.431 42 E N -0.031 120.160 120.200 -0.015 0.000 2.085 42 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 42 E C 2.131 178.724 176.600 -0.011 0.000 0.994 42 E CA 1.286 57.679 56.400 -0.011 0.000 0.801 42 E CB -0.031 29.664 29.700 -0.010 0.000 0.743 42 E HN 0.476 nan 8.360 nan 0.000 0.453 43 A N 1.153 123.965 122.820 -0.012 0.000 1.908 43 A HA -0.132 4.187 4.320 -0.000 0.000 0.218 43 A C 2.406 179.982 177.584 -0.014 0.000 1.181 43 A CA 1.965 53.994 52.037 -0.012 0.000 0.627 43 A CB -0.844 18.148 19.000 -0.014 0.000 0.818 43 A HN 0.437 nan 8.150 nan 0.000 0.445 44 A N -0.228 122.583 122.820 -0.016 0.000 1.898 44 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 44 A C 2.101 179.677 177.584 -0.013 0.000 1.181 44 A CA 1.803 53.830 52.037 -0.017 0.000 0.620 44 A CB -0.415 18.573 19.000 -0.020 0.000 0.819 44 A HN 0.553 nan 8.150 nan 0.000 0.442 45 K N -0.817 119.577 120.400 -0.011 0.000 2.057 45 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 45 K C 2.040 178.636 176.600 -0.007 0.000 1.049 45 K CA 1.679 57.961 56.287 -0.008 0.000 0.931 45 K CB -0.287 32.209 32.500 -0.006 0.000 0.714 45 K HN 0.480 nan 8.250 nan 0.000 0.440 46 M N 0.145 119.741 119.600 -0.007 0.000 2.159 46 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 46 M C 1.807 178.102 176.300 -0.007 0.000 1.063 46 M CA 1.590 56.886 55.300 -0.006 0.000 1.110 46 M CB -0.022 32.574 32.600 -0.006 0.000 1.374 46 M HN 0.043 nan 8.290 nan 0.000 0.411 47 R N -0.300 120.195 120.500 -0.009 0.000 2.300 47 R HA 0.147 4.486 4.340 -0.000 0.000 0.199 47 R C 0.985 177.280 176.300 -0.009 0.000 0.920 47 R CA 0.493 56.587 56.100 -0.009 0.000 1.046 47 R CB 0.155 30.448 30.300 -0.011 0.000 0.984 47 R HN 0.539 nan 8.270 nan 0.000 0.493 48 G N 2.071 110.866 108.800 -0.009 0.000 2.249 48 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.273 48 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.273 48 G C -0.330 174.563 174.900 -0.012 0.000 1.036 48 G CA 0.342 45.437 45.100 -0.009 0.000 0.824 48 G HN 0.387 nan 8.290 nan 0.000 0.504 49 E N -1.174 119.018 120.200 -0.014 0.000 2.227 49 E HA 0.543 4.893 4.350 -0.000 0.000 0.268 49 E C 0.344 176.930 176.600 -0.024 0.000 0.990 49 E CA -1.073 55.316 56.400 -0.018 0.000 0.856 49 E CB 2.019 31.707 29.700 -0.019 0.000 1.159 49 E HN 0.060 nan 8.360 nan 0.000 0.401 50 V N 2.691 122.586 119.914 -0.031 0.000 2.555 50 V HA -0.006 4.113 4.120 -0.000 0.000 0.286 50 V C 0.175 176.235 176.094 -0.056 0.000 1.044 50 V CA -0.162 62.112 62.300 -0.042 0.000 1.026 50 V CB 0.538 32.323 31.823 -0.063 0.000 0.981 50 V HN 0.481 nan 8.190 nan 0.000 0.480 51 L N 5.148 126.341 121.223 -0.050 0.000 2.456 51 L HA 0.231 4.571 4.340 -0.000 0.000 0.272 51 L C 0.458 177.254 176.870 -0.123 0.000 1.189 51 L CA 0.421 55.226 54.840 -0.058 0.000 0.846 51 L CB 0.265 42.310 42.059 -0.024 0.000 1.111 51 L HN 0.611 nan 8.230 nan 0.000 0.475 52 D N 2.694 123.018 120.400 -0.128 0.000 2.400 52 D HA 0.022 4.662 4.640 -0.000 0.000 0.238 52 D C -0.014 176.191 176.300 -0.158 0.000 1.157 52 D CA 0.094 53.965 54.000 -0.215 0.000 0.889 52 D CB 0.243 40.975 40.800 -0.113 0.000 1.199 52 D HN 0.466 nan 8.370 nan 0.000 0.436 53 H N -0.016 119.047 119.070 -0.012 0.000 2.972 53 H HA 0.120 4.676 4.556 -0.000 0.000 0.343 53 H C -0.085 175.402 175.328 0.265 0.000 1.054 53 H CA 0.155 56.236 56.048 0.056 0.000 1.412 53 H CB 0.342 29.997 29.762 -0.178 0.000 1.385 53 H HN -0.059 nan 8.280 nan 0.000 0.600 54 V N 4.780 124.982 119.914 0.481 0.000 2.604 54 V HA 0.159 4.279 4.120 -0.000 0.000 0.305 54 V C -0.196 176.020 176.094 0.202 0.000 1.043 54 V CA -0.846 61.649 62.300 0.324 0.000 0.888 54 V CB 2.271 34.184 31.823 0.149 0.000 0.995 54 V HN 0.410 nan 8.190 nan 0.000 0.429 55 L N 5.945 127.080 121.223 -0.146 0.000 2.313 55 L HA 0.651 4.991 4.340 -0.000 0.000 0.283 55 L C -0.901 175.838 176.870 -0.219 0.000 1.013 55 L CA 0.014 54.529 54.840 -0.542 0.000 0.816 55 L CB 1.316 42.748 42.059 -1.044 0.000 1.236 55 L HN 0.558 nan 8.230 nan 0.000 0.419 56 L N 5.681 126.829 121.223 -0.125 0.000 2.287 56 L HA 0.853 5.192 4.340 -0.000 0.000 0.287 56 L C -0.216 176.621 176.870 -0.055 0.000 1.022 56 L CA -0.486 54.324 54.840 -0.050 0.000 0.814 56 L CB 1.526 43.603 42.059 0.030 0.000 1.217 56 L HN 0.790 nan 8.230 nan 0.000 0.420 57 A N 2.685 125.464 122.820 -0.068 0.000 2.393 57 A HA 0.984 5.304 4.320 -0.000 0.000 0.306 57 A C -0.205 177.337 177.584 -0.071 0.000 1.050 57 A CA -0.176 51.817 52.037 -0.072 0.000 0.724 57 A CB 1.841 20.781 19.000 -0.100 0.000 1.248 57 A HN 0.815 nan 8.150 nan 0.000 0.424 58 G N 1.685 110.443 108.800 -0.070 0.000 2.340 58 G HA2 0.510 4.470 3.960 -0.000 0.000 0.300 58 G HA3 0.510 4.470 3.960 -0.000 0.000 0.300 58 G C -3.536 171.315 174.900 -0.082 0.000 1.488 58 G CA -0.518 44.519 45.100 -0.105 0.000 0.878 58 G HN 0.607 nan 8.290 nan 0.000 0.618 59 P HA 0.260 nan 4.420 nan 0.000 0.270 59 P C -2.577 174.728 177.300 0.008 0.000 1.227 59 P CA -0.721 62.352 63.100 -0.046 0.000 0.788 59 P CB -0.296 31.382 31.700 -0.036 0.000 0.926 60 P HA 0.048 nan 4.420 nan 0.000 0.268 60 P C 0.986 178.316 177.300 0.049 0.000 1.208 60 P CA 1.200 64.324 63.100 0.041 0.000 0.777 60 P CB -0.209 31.502 31.700 0.019 0.000 0.875 61 G N 1.058 109.885 108.800 0.045 0.000 2.162 61 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 61 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 61 G C 0.595 175.518 174.900 0.038 0.000 0.976 61 G CA 0.190 45.304 45.100 0.024 0.000 0.655 61 G HN 0.495 nan 8.290 nan 0.000 0.533 62 L N -0.254 121.031 121.223 0.103 0.000 2.592 62 L HA 0.418 4.757 4.340 -0.000 0.000 0.227 62 L C 2.059 179.100 176.870 0.285 0.000 1.127 62 L CA 0.856 55.827 54.840 0.218 0.000 0.884 62 L CB 0.034 42.221 42.059 0.214 0.000 1.065 62 L HN 0.991 nan 8.230 nan 0.000 0.457 63 G N -0.000 108.921 108.800 0.203 0.000 2.154 63 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.186 63 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.186 63 G C 0.883 175.949 174.900 0.277 0.000 1.000 63 G CA 0.141 45.426 45.100 0.309 0.000 0.664 63 G HN 0.260 nan 8.290 nan 0.000 0.513 64 K N -0.160 120.347 120.400 0.178 0.000 2.002 64 K HA -0.057 4.263 4.320 -0.000 0.000 0.209 64 K C 2.565 179.201 176.600 0.061 0.000 1.048 64 K CA 1.887 58.249 56.287 0.125 0.000 0.930 64 K CB -0.402 32.188 32.500 0.150 0.000 0.714 64 K HN 0.283 nan 8.250 nan 0.000 0.438 65 T N 0.977 115.589 114.554 0.097 0.000 2.720 65 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 65 T C 1.952 176.638 174.700 -0.022 0.000 1.037 65 T CA 1.905 63.984 62.100 -0.034 0.000 1.144 65 T CB -0.425 68.534 68.868 0.152 0.000 0.864 65 T HN 0.305 nan 8.240 nan 0.000 0.444 66 T N 2.351 116.950 114.554 0.076 0.000 2.708 66 T HA 0.019 4.369 4.350 -0.000 0.000 0.266 66 T C 1.972 176.725 174.700 0.088 0.000 1.037 66 T CA 0.920 63.092 62.100 0.121 0.000 1.146 66 T CB -0.467 68.542 68.868 0.234 0.000 0.865 66 T HN 0.264 nan 8.240 nan 0.000 0.435 67 L N 0.647 121.884 121.223 0.022 0.000 2.131 67 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 67 L C 2.996 179.780 176.870 -0.143 0.000 1.092 67 L CA 1.009 55.766 54.840 -0.138 0.000 0.759 67 L CB -0.630 41.297 42.059 -0.221 0.000 0.903 67 L HN 0.254 nan 8.230 nan 0.000 0.435 68 A N -0.908 121.772 122.820 -0.232 0.000 1.902 68 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 68 A C 2.138 179.527 177.584 -0.326 0.000 1.181 68 A CA 1.350 53.157 52.037 -0.383 0.000 0.623 68 A CB -0.727 17.651 19.000 -1.037 0.000 0.818 68 A HN 0.421 nan 8.150 nan 0.000 0.443 69 H N -0.643 118.278 119.070 -0.248 0.000 2.389 69 H HA 0.000 4.556 4.556 -0.000 0.000 0.299 69 H C 2.125 177.405 175.328 -0.079 0.000 1.081 69 H CA 1.614 57.580 56.048 -0.137 0.000 1.345 69 H CB -0.107 29.591 29.762 -0.107 0.000 1.393 69 H HN 0.458 nan 8.280 nan 0.000 0.520 70 I N 0.668 121.258 120.570 0.033 0.000 2.226 70 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 70 I C 2.395 178.497 176.117 -0.025 0.000 1.100 70 I CA 0.951 62.254 61.300 0.006 0.000 1.374 70 I CB -0.205 37.782 38.000 -0.021 0.000 1.057 70 I HN 0.146 nan 8.210 nan 0.000 0.413 71 I N 0.809 121.347 120.570 -0.053 0.000 2.163 71 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 71 I C 2.823 178.927 176.117 -0.023 0.000 1.085 71 I CA 1.562 62.837 61.300 -0.042 0.000 1.347 71 I CB -0.493 37.482 38.000 -0.041 0.000 1.044 71 I HN 0.194 nan 8.210 nan 0.000 0.408 72 A N 0.032 122.832 122.820 -0.033 0.000 1.902 72 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 72 A C 2.480 180.062 177.584 -0.003 0.000 1.181 72 A CA 2.242 54.269 52.037 -0.017 0.000 0.623 72 A CB -0.772 18.200 19.000 -0.046 0.000 0.818 72 A HN 0.404 nan 8.150 nan 0.000 0.443 73 S N -0.155 115.547 115.700 0.003 0.000 2.368 73 S HA -0.133 4.336 4.470 -0.000 0.000 0.225 73 S C 1.873 176.478 174.600 0.008 0.000 1.030 73 S CA 1.322 59.531 58.200 0.013 0.000 0.999 73 S CB -0.284 62.932 63.200 0.027 0.000 0.844 73 S HN 0.585 nan 8.310 nan 0.000 0.459 74 E N 1.179 121.380 120.200 0.002 0.000 2.106 74 E HA 0.004 4.354 4.350 -0.000 0.000 0.192 74 E C 1.921 178.521 176.600 -0.001 0.000 0.984 74 E CA 0.654 57.053 56.400 -0.001 0.000 0.806 74 E CB -0.292 29.403 29.700 -0.009 0.000 0.750 74 E HN 0.482 nan 8.360 nan 0.000 0.458 75 L N 0.114 121.337 121.223 -0.000 0.000 2.492 75 L HA -0.014 4.326 4.340 -0.000 0.000 0.223 75 L C 0.478 177.351 176.870 0.005 0.000 1.132 75 L CA 0.265 55.106 54.840 0.002 0.000 0.850 75 L CB -0.195 41.868 42.059 0.007 0.000 0.966 75 L HN 0.086 nan 8.230 nan 0.000 0.454 76 Q N 0.616 120.419 119.800 0.006 0.000 2.478 76 Q HA -0.170 4.170 4.340 -0.000 0.000 0.286 76 Q C 0.072 176.077 176.000 0.008 0.000 1.299 76 Q CA 0.740 56.547 55.803 0.007 0.000 0.826 76 Q CB -1.950 26.791 28.738 0.006 0.000 1.199 76 Q HN 0.658 nan 8.270 nan 0.000 0.451 77 T N -3.578 110.982 114.554 0.011 0.000 2.883 77 T HA 0.599 4.949 4.350 -0.000 0.000 0.284 77 T C 0.023 174.727 174.700 0.006 0.000 1.041 77 T CA -1.032 61.079 62.100 0.017 0.000 1.007 77 T CB 1.655 70.543 68.868 0.034 0.000 1.220 77 T HN 0.109 nan 8.240 nan 0.000 0.552 78 N N 0.257 118.959 118.700 0.004 0.000 2.508 78 N HA 0.466 5.206 4.740 -0.000 0.000 0.285 78 N C -1.014 174.455 175.510 -0.067 0.000 1.144 78 N CA -0.490 52.526 53.050 -0.057 0.000 0.978 78 N CB 1.801 40.221 38.487 -0.111 0.000 1.180 78 N HN 0.687 nan 8.380 nan 0.000 0.484 79 I N 1.267 121.754 120.570 -0.138 0.000 2.441 79 I HA 0.202 4.372 4.170 -0.000 0.000 0.295 79 I C -0.601 175.400 176.117 -0.194 0.000 0.994 79 I CA -0.685 60.553 61.300 -0.103 0.000 1.144 79 I CB 0.820 38.709 38.000 -0.184 0.000 1.314 79 I HN 0.379 nan 8.210 nan 0.000 0.445 80 H N 7.035 126.128 119.070 0.039 0.000 2.638 80 H HA 0.304 4.860 4.556 -0.000 0.000 0.303 80 H C -0.824 174.561 175.328 0.094 0.000 1.034 80 H CA -0.552 55.522 56.048 0.043 0.000 1.225 80 H CB 1.523 31.286 29.762 0.002 0.000 1.394 80 H HN 0.279 nan 8.280 nan 0.000 0.477 81 V N 3.762 123.788 119.914 0.187 0.000 2.461 81 V HA 0.221 4.340 4.120 -0.000 0.000 0.275 81 V C 0.747 176.909 176.094 0.114 0.000 1.047 81 V CA 0.054 62.493 62.300 0.231 0.000 0.955 81 V CB 1.503 33.501 31.823 0.290 0.000 0.988 81 V HN 0.757 nan 8.190 nan 0.000 0.471 82 T N 3.020 117.581 114.554 0.011 0.000 2.787 82 T HA 0.564 4.914 4.350 -0.000 0.000 0.297 82 T C -1.083 173.542 174.700 -0.125 0.000 1.221 82 T CA -0.396 61.683 62.100 -0.035 0.000 1.006 82 T CB 2.084 70.936 68.868 -0.027 0.000 1.328 82 T HN 0.673 nan 8.240 nan 0.000 0.509 83 S N -0.018 115.629 115.700 -0.089 0.000 2.532 83 S HA 0.579 5.049 4.470 -0.000 0.000 0.299 83 S C 1.391 175.935 174.600 -0.094 0.000 1.105 83 S CA 0.092 58.228 58.200 -0.107 0.000 1.018 83 S CB 0.919 64.082 63.200 -0.061 0.000 1.021 83 S HN 1.019 nan 8.310 nan 0.000 0.483 84 G N 5.151 113.882 108.800 -0.115 0.000 2.529 84 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.219 84 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.219 84 G C -0.704 174.143 174.900 -0.088 0.000 1.177 84 G CA 1.229 46.266 45.100 -0.104 0.000 0.773 84 G HN 0.679 nan 8.290 nan 0.000 0.573 85 P HA 0.016 nan 4.420 nan 0.000 0.228 85 P C 1.640 178.913 177.300 -0.044 0.000 1.151 85 P CA 0.650 63.710 63.100 -0.066 0.000 0.770 85 P CB 0.095 31.758 31.700 -0.062 0.000 0.786 86 V N -0.001 119.888 119.914 -0.042 0.000 2.446 86 V HA -0.064 4.056 4.120 -0.000 0.000 0.244 86 V C 1.661 177.739 176.094 -0.026 0.000 1.039 86 V CA 0.738 63.021 62.300 -0.028 0.000 1.045 86 V CB -0.725 31.084 31.823 -0.024 0.000 0.681 86 V HN 0.011 nan 8.190 nan 0.000 0.459 87 L N 1.247 122.451 121.223 -0.032 0.000 2.617 87 L HA 0.072 4.412 4.340 -0.000 0.000 0.282 87 L C 1.084 177.939 176.870 -0.024 0.000 1.174 87 L CA -0.184 54.639 54.840 -0.027 0.000 1.016 87 L CB 0.078 42.119 42.059 -0.030 0.000 1.337 87 L HN 0.084 nan 8.230 nan 0.000 0.460 88 V N 2.326 122.229 119.914 -0.019 0.000 2.326 88 V HA -0.052 4.068 4.120 -0.000 0.000 0.238 88 V C 1.111 177.197 176.094 -0.014 0.000 1.038 88 V CA 0.912 63.202 62.300 -0.017 0.000 1.032 88 V CB -0.353 31.462 31.823 -0.013 0.000 0.675 88 V HN 0.780 nan 8.190 nan 0.000 0.467 89 K N 0.469 120.862 120.400 -0.012 0.000 2.110 89 K HA 0.346 4.666 4.320 -0.000 0.000 0.263 89 K C 0.472 177.065 176.600 -0.011 0.000 0.975 89 K CA -0.538 55.743 56.287 -0.010 0.000 0.895 89 K CB 1.583 34.078 32.500 -0.009 0.000 1.060 89 K HN 0.122 nan 8.250 nan 0.000 0.448 90 Q N 0.940 120.735 119.800 -0.008 0.000 2.248 90 Q HA -0.170 4.170 4.340 -0.000 0.000 0.208 90 Q C 1.909 177.902 176.000 -0.012 0.000 0.984 90 Q CA 1.826 57.624 55.803 -0.008 0.000 0.875 90 Q CB -0.410 28.326 28.738 -0.003 0.000 0.910 90 Q HN 1.013 nan 8.270 nan 0.000 0.433 91 G N 1.501 110.294 108.800 -0.011 0.000 2.440 91 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 91 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 91 G C 0.970 175.859 174.900 -0.019 0.000 1.154 91 G CA 1.097 46.189 45.100 -0.013 0.000 0.767 91 G HN 0.295 nan 8.290 nan 0.000 0.552 92 D N 0.181 120.570 120.400 -0.018 0.000 2.097 92 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 92 D C 2.337 178.618 176.300 -0.032 0.000 0.989 92 D CA 1.271 55.258 54.000 -0.022 0.000 0.827 92 D CB -0.309 40.480 40.800 -0.018 0.000 0.966 92 D HN 0.291 nan 8.370 nan 0.000 0.456 93 M N 1.603 121.184 119.600 -0.031 0.000 2.067 93 M HA -0.054 4.426 4.480 -0.000 0.000 0.260 93 M C 2.072 178.338 176.300 -0.057 0.000 1.069 93 M CA 1.615 56.890 55.300 -0.042 0.000 1.117 93 M CB -0.670 31.915 32.600 -0.025 0.000 1.334 93 M HN -0.028 nan 8.290 nan 0.000 0.407 94 A N -0.103 122.692 122.820 -0.040 0.000 1.917 94 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 94 A C 2.392 179.940 177.584 -0.061 0.000 1.182 94 A CA 2.478 54.489 52.037 -0.043 0.000 0.633 94 A CB -1.554 17.431 19.000 -0.025 0.000 0.819 94 A HN 0.701 nan 8.150 nan 0.000 0.448 95 A N -0.129 122.659 122.820 -0.054 0.000 1.877 95 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 95 A C 2.135 179.665 177.584 -0.090 0.000 1.186 95 A CA 1.518 53.521 52.037 -0.057 0.000 0.620 95 A CB -0.600 18.377 19.000 -0.037 0.000 0.822 95 A HN 0.510 nan 8.150 nan 0.000 0.443 96 I N -0.318 120.189 120.570 -0.105 0.000 2.226 96 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 96 I C 2.380 178.328 176.117 -0.282 0.000 1.100 96 I CA 1.090 62.291 61.300 -0.164 0.000 1.374 96 I CB -0.396 37.524 38.000 -0.134 0.000 1.057 96 I HN 0.285 nan 8.210 nan 0.000 0.413 97 L N 0.465 121.535 121.223 -0.253 0.000 2.042 97 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 97 L C 2.750 179.453 176.870 -0.280 0.000 1.076 97 L CA 2.078 56.718 54.840 -0.333 0.000 0.749 97 L CB -0.982 40.951 42.059 -0.210 0.000 0.893 97 L HN 0.454 nan 8.230 nan 0.000 0.432 98 T N -4.321 110.128 114.554 -0.175 0.000 3.085 98 T HA -0.072 4.277 4.350 -0.000 0.000 0.263 98 T C 1.771 176.392 174.700 -0.132 0.000 1.127 98 T CA 0.833 62.858 62.100 -0.125 0.000 1.103 98 T CB -0.230 68.594 68.868 -0.074 0.000 0.921 98 T HN 0.404 nan 8.240 nan 0.000 0.510 99 S N 0.759 116.351 115.700 -0.181 0.000 2.558 99 S HA 0.299 4.769 4.470 -0.000 0.000 0.217 99 S C 0.630 175.103 174.600 -0.211 0.000 0.975 99 S CA -0.671 57.443 58.200 -0.144 0.000 0.912 99 S CB -0.727 62.412 63.200 -0.101 0.000 0.776 99 S HN 0.537 nan 8.310 nan 0.000 0.526 100 L N 2.210 123.223 121.223 -0.350 0.000 2.380 100 L HA 0.397 4.736 4.340 -0.000 0.000 0.273 100 L C 0.416 177.219 176.870 -0.111 0.000 1.138 100 L CA -0.072 54.566 54.840 -0.337 0.000 0.832 100 L CB 0.425 42.189 42.059 -0.491 0.000 1.124 100 L HN 0.285 nan 8.230 nan 0.000 0.454 101 E N 2.212 122.414 120.200 0.003 0.000 2.227 101 E HA 0.334 4.684 4.350 -0.000 0.000 0.268 101 E C -0.493 176.115 176.600 0.013 0.000 0.990 101 E CA -1.110 55.298 56.400 0.013 0.000 0.856 101 E CB 1.616 31.342 29.700 0.043 0.000 1.159 101 E HN 0.378 nan 8.360 nan 0.000 0.401 102 R N 0.362 120.855 120.500 -0.011 0.000 2.504 102 R HA -0.029 4.311 4.340 -0.000 0.000 0.291 102 R C 0.746 177.047 176.300 0.001 0.000 0.974 102 R CA 1.524 57.608 56.100 -0.028 0.000 1.077 102 R CB -0.345 29.931 30.300 -0.039 0.000 0.926 102 R HN 0.863 nan 8.270 nan 0.000 0.407 103 G N 3.005 111.808 108.800 0.004 0.000 2.179 103 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 103 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 103 G C -0.220 174.728 174.900 0.080 0.000 0.977 103 G CA 0.261 45.377 45.100 0.027 0.000 0.641 103 G HN 0.676 nan 8.290 nan 0.000 0.533 104 D N -0.131 120.343 120.400 0.123 0.000 2.382 104 D HA 0.446 5.085 4.640 -0.000 0.000 0.240 104 D C 0.600 177.046 176.300 0.244 0.000 1.146 104 D CA 0.052 54.158 54.000 0.176 0.000 0.897 104 D CB 1.507 42.442 40.800 0.225 0.000 1.197 104 D HN 0.140 nan 8.370 nan 0.000 0.432 105 V N 2.592 122.643 119.914 0.227 0.000 2.394 105 V HA 0.191 4.311 4.120 -0.000 0.000 0.282 105 V C -0.190 176.086 176.094 0.303 0.000 1.031 105 V CA -0.786 61.663 62.300 0.247 0.000 0.881 105 V CB 1.445 33.348 31.823 0.134 0.000 0.982 105 V HN 0.287 nan 8.190 nan 0.000 0.451 106 L N 7.005 128.443 121.223 0.358 0.000 2.272 106 L HA 0.524 4.864 4.340 -0.000 0.000 0.284 106 L C -0.834 176.227 176.870 0.319 0.000 1.045 106 L CA -0.070 54.933 54.840 0.271 0.000 0.842 106 L CB 0.568 42.732 42.059 0.174 0.000 1.224 106 L HN 0.525 nan 8.230 nan 0.000 0.430 107 F N 6.706 126.723 119.950 0.111 0.000 2.404 107 F HA 0.568 5.095 4.527 -0.000 0.000 0.358 107 F C -0.537 175.313 175.800 0.084 0.000 1.120 107 F CA -1.048 57.002 58.000 0.082 0.000 1.144 107 F CB 0.508 39.512 39.000 0.007 0.000 1.133 107 F HN 0.342 nan 8.300 nan 0.000 0.495 108 I N 6.012 126.349 120.570 -0.388 0.000 2.390 108 I HA 0.170 4.340 4.170 -0.000 0.000 0.283 108 I C -0.628 175.111 176.117 -0.629 0.000 1.016 108 I CA -0.773 60.270 61.300 -0.428 0.000 1.151 108 I CB 1.210 39.143 38.000 -0.111 0.000 1.293 108 I HN 0.479 nan 8.210 nan 0.000 0.458 109 D N 5.369 125.301 120.400 -0.779 0.000 2.313 109 D HA 0.125 4.765 4.640 -0.000 0.000 0.247 109 D C 0.299 176.488 176.300 -0.184 0.000 1.094 109 D CA 0.358 54.078 54.000 -0.466 0.000 0.925 109 D CB 0.797 41.398 40.800 -0.332 0.000 1.188 109 D HN 0.537 nan 8.370 nan 0.000 0.430 110 E N 1.125 121.299 120.200 -0.043 0.000 2.360 110 E HA -0.276 4.074 4.350 -0.000 0.000 0.238 110 E C 1.076 177.605 176.600 -0.118 0.000 1.186 110 E CA 0.041 56.432 56.400 -0.014 0.000 0.719 110 E CB -1.306 28.346 29.700 -0.080 0.000 1.236 110 E HN 0.567 nan 8.360 nan 0.000 0.386 111 I N 1.088 121.651 120.570 -0.013 0.000 2.423 111 I HA -0.294 3.875 4.170 -0.000 0.000 0.254 111 I C 2.524 178.646 176.117 0.008 0.000 1.151 111 I CA 1.937 63.235 61.300 -0.003 0.000 1.421 111 I CB -0.138 37.904 38.000 0.069 0.000 1.079 111 I HN 0.423 nan 8.210 nan 0.000 0.431 112 H N 0.830 119.904 119.070 0.007 0.000 2.545 112 H HA -0.066 4.489 4.556 -0.000 0.000 0.282 112 H C 1.322 176.656 175.328 0.010 0.000 1.020 112 H CA 0.547 56.604 56.048 0.016 0.000 1.243 112 H CB -0.597 29.169 29.762 0.008 0.000 1.377 112 H HN 0.428 nan 8.280 nan 0.000 0.581 113 R N 0.764 120.940 120.500 -0.540 0.000 2.356 113 R HA 0.284 4.624 4.340 -0.000 0.000 0.234 113 R C 0.149 176.354 176.300 -0.159 0.000 0.929 113 R CA -0.233 55.645 56.100 -0.369 0.000 1.084 113 R CB 0.424 30.479 30.300 -0.409 0.000 1.105 113 R HN 0.199 nan 8.270 nan 0.000 0.515 114 L N 3.195 124.359 121.223 -0.100 0.000 2.360 114 L HA 0.050 4.389 4.340 -0.000 0.000 0.276 114 L C 0.283 177.135 176.870 -0.030 0.000 1.121 114 L CA -0.476 54.335 54.840 -0.049 0.000 0.845 114 L CB 0.306 42.356 42.059 -0.015 0.000 1.143 114 L HN 0.237 nan 8.230 nan 0.000 0.452 115 N N 3.660 122.343 118.700 -0.028 0.000 2.371 115 N HA -0.021 4.718 4.740 -0.000 0.000 0.243 115 N C 0.866 176.369 175.510 -0.012 0.000 1.287 115 N CA -0.579 52.459 53.050 -0.019 0.000 0.911 115 N CB 0.487 38.963 38.487 -0.018 0.000 1.142 115 N HN 0.482 nan 8.380 nan 0.000 0.451 116 K N -0.013 120.379 120.400 -0.012 0.000 2.113 116 K HA -0.216 4.103 4.320 -0.000 0.000 0.208 116 K C 1.475 178.069 176.600 -0.010 0.000 1.047 116 K CA 1.749 58.027 56.287 -0.015 0.000 0.928 116 K CB -1.241 31.248 32.500 -0.019 0.000 0.716 116 K HN 0.617 nan 8.250 nan 0.000 0.446 117 A N 2.452 125.267 122.820 -0.008 0.000 1.834 117 A HA -0.140 4.179 4.320 -0.000 0.000 0.216 117 A C 2.644 180.229 177.584 0.002 0.000 1.203 117 A CA 2.926 54.961 52.037 -0.004 0.000 0.621 117 A CB -1.120 17.876 19.000 -0.006 0.000 0.841 117 A HN 0.317 nan 8.150 nan 0.000 0.446 118 V N -1.525 118.389 119.914 -0.000 0.000 2.594 118 V HA -0.218 3.902 4.120 -0.000 0.000 0.253 118 V C 2.135 178.240 176.094 0.018 0.000 1.069 118 V CA 2.585 64.887 62.300 0.004 0.000 1.082 118 V CB -0.985 30.835 31.823 -0.006 0.000 0.680 118 V HN 0.708 nan 8.190 nan 0.000 0.469 119 E N 0.242 120.453 120.200 0.018 0.000 2.047 119 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 119 E C 2.269 178.904 176.600 0.059 0.000 0.987 119 E CA 1.373 57.795 56.400 0.037 0.000 0.799 119 E CB -0.117 29.595 29.700 0.020 0.000 0.752 119 E HN 0.642 nan 8.360 nan 0.000 0.449 120 E N 0.608 120.826 120.200 0.031 0.000 2.153 120 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 120 E C 2.156 178.811 176.600 0.090 0.000 0.988 120 E CA 0.576 57.001 56.400 0.041 0.000 0.811 120 E CB -0.263 29.439 29.700 0.002 0.000 0.746 120 E HN 0.283 nan 8.360 nan 0.000 0.466 121 L N 0.731 121.990 121.223 0.061 0.000 2.027 121 L HA -0.119 4.221 4.340 -0.000 0.000 0.206 121 L C 2.305 179.219 176.870 0.074 0.000 1.074 121 L CA 1.199 56.072 54.840 0.056 0.000 0.745 121 L CB -0.630 41.446 42.059 0.029 0.000 0.898 121 L HN 0.104 nan 8.230 nan 0.000 0.433 122 L N -1.343 119.926 121.223 0.076 0.000 2.017 122 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 122 L C 2.405 179.327 176.870 0.086 0.000 1.073 122 L CA 1.934 56.824 54.840 0.083 0.000 0.745 122 L CB -1.070 41.033 42.059 0.073 0.000 0.894 122 L HN 0.447 nan 8.230 nan 0.000 0.432 123 Y N -0.531 119.754 120.300 -0.025 0.000 2.151 123 Y HA -0.315 4.235 4.550 -0.000 0.000 0.284 123 Y C 2.942 178.811 175.900 -0.051 0.000 1.166 123 Y CA 2.012 60.077 58.100 -0.058 0.000 1.163 123 Y CB -0.515 37.917 38.460 -0.046 0.000 0.974 123 Y HN 0.391 nan 8.280 nan 0.000 0.511 124 S N -0.191 115.566 115.700 0.096 0.000 2.356 124 S HA -0.226 4.244 4.470 -0.000 0.000 0.223 124 S C 2.232 176.815 174.600 -0.029 0.000 1.032 124 S CA 1.326 59.543 58.200 0.029 0.000 1.005 124 S CB -0.835 62.407 63.200 0.070 0.000 0.867 124 S HN 0.600 nan 8.310 nan 0.000 0.449 125 A N 0.624 123.469 122.820 0.041 0.000 2.125 125 A HA 0.080 4.400 4.320 -0.000 0.000 0.219 125 A C 1.958 179.595 177.584 0.087 0.000 1.156 125 A CA 1.157 53.282 52.037 0.148 0.000 0.671 125 A CB -0.620 18.538 19.000 0.263 0.000 0.794 125 A HN 0.670 nan 8.150 nan 0.000 0.459 126 I N -1.203 119.272 120.570 -0.159 0.000 2.585 126 I HA -0.122 4.047 4.170 -0.000 0.000 0.254 126 I C 2.332 178.140 176.117 -0.515 0.000 1.129 126 I CA 0.758 61.824 61.300 -0.389 0.000 1.455 126 I CB -0.360 37.315 38.000 -0.541 0.000 1.111 126 I HN 0.346 nan 8.210 nan 0.000 0.433 127 E N 1.433 121.354 120.200 -0.466 0.000 2.031 127 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 127 E C 0.371 176.753 176.600 -0.364 0.000 0.994 127 E CA 1.748 57.909 56.400 -0.399 0.000 0.800 127 E CB -0.056 29.466 29.700 -0.296 0.000 0.752 127 E HN 0.650 nan 8.360 nan 0.000 0.447 128 D N -2.233 117.991 120.400 -0.293 0.000 2.712 128 D HA 0.088 4.728 4.640 -0.000 0.000 0.300 128 D C -0.433 175.832 176.300 -0.057 0.000 1.521 128 D CA -0.530 53.339 54.000 -0.218 0.000 0.790 128 D CB -0.984 39.761 40.800 -0.092 0.000 1.155 128 D HN 0.130 nan 8.370 nan 0.000 0.456 129 F N 0.194 120.139 119.950 -0.008 0.000 3.090 129 F HA -0.308 4.219 4.527 -0.000 0.000 0.282 129 F C 0.272 176.101 175.800 0.049 0.000 0.923 129 F CA 0.568 58.599 58.000 0.051 0.000 0.977 129 F CB -1.111 37.918 39.000 0.048 0.000 0.954 129 F HN 0.304 nan 8.300 nan 0.000 0.695 130 Q N 1.246 121.148 119.800 0.170 0.000 2.284 130 Q HA 0.674 5.014 4.340 -0.000 0.000 0.269 130 Q C -0.553 175.489 176.000 0.070 0.000 1.026 130 Q CA -0.883 54.984 55.803 0.107 0.000 0.831 130 Q CB 2.266 31.049 28.738 0.076 0.000 1.322 130 Q HN 0.400 nan 8.270 nan 0.000 0.419 148 I N 1.787 122.401 120.570 0.073 0.000 2.441 148 I HA 0.298 4.468 4.170 -0.000 0.000 0.295 148 I C 0.353 176.475 176.117 0.009 0.000 0.994 148 I CA -0.846 60.485 61.300 0.051 0.000 1.144 148 I CB 1.576 39.657 38.000 0.134 0.000 1.314 148 I HN 0.275 nan 8.210 nan 0.000 0.445 149 Q N 5.554 125.323 119.800 -0.052 0.000 2.337 149 Q HA 0.218 4.558 4.340 -0.000 0.000 0.270 149 Q C -2.209 173.655 176.000 -0.226 0.000 1.002 149 Q CA -1.547 54.191 55.803 -0.110 0.000 0.888 149 Q CB 0.230 28.922 28.738 -0.077 0.000 1.222 149 Q HN 0.236 nan 8.270 nan 0.000 0.400 150 P HA -0.064 nan 4.420 nan 0.000 0.261 150 P C -0.941 176.110 177.300 -0.416 0.000 1.183 150 P CA 0.636 63.065 63.100 -1.119 0.000 0.761 150 P CB 0.052 31.310 31.700 -0.735 0.000 0.785 151 F N -0.244 119.420 119.950 -0.477 0.000 2.692 151 F HA 0.732 5.259 4.527 -0.000 0.000 0.320 151 F C -0.831 175.029 175.800 0.100 0.000 1.123 151 F CA -1.027 56.912 58.000 -0.102 0.000 0.961 151 F CB 0.969 39.939 39.000 -0.051 0.000 1.383 151 F HN -0.090 nan 8.300 nan 0.000 0.483 152 T N 3.066 117.720 114.554 0.168 0.000 2.772 152 T HA 0.469 4.819 4.350 -0.000 0.000 0.288 152 T C -1.045 173.879 174.700 0.374 0.000 0.994 152 T CA -0.341 61.845 62.100 0.144 0.000 0.951 152 T CB 1.050 69.985 68.868 0.112 0.000 0.933 152 T HN 0.685 nan 8.240 nan 0.000 0.447 153 L N 5.860 127.343 121.223 0.434 0.000 2.281 153 L HA 0.572 4.912 4.340 -0.000 0.000 0.285 153 L C -0.826 176.302 176.870 0.431 0.000 1.074 153 L CA -0.053 55.020 54.840 0.388 0.000 0.817 153 L CB 0.572 42.636 42.059 0.009 0.000 1.168 153 L HN 0.399 nan 8.230 nan 0.000 0.434 154 V N 6.017 126.181 119.914 0.418 0.000 2.349 154 V HA 0.666 4.786 4.120 -0.000 0.000 0.284 154 V C 0.623 176.973 176.094 0.427 0.000 1.014 154 V CA -0.244 62.303 62.300 0.412 0.000 0.826 154 V CB 0.962 32.988 31.823 0.338 0.000 1.009 154 V HN 0.947 nan 8.190 nan 0.000 0.431 155 G N 3.270 112.268 108.800 0.329 0.000 2.434 155 G HA2 0.794 4.754 3.960 -0.000 0.000 0.330 155 G HA3 0.794 4.754 3.960 -0.000 0.000 0.330 155 G C -0.646 174.317 174.900 0.106 0.000 1.155 155 G CA -0.282 44.919 45.100 0.167 0.000 0.917 155 G HN 1.056 nan 8.290 nan 0.000 0.493 156 A N 0.116 122.988 122.820 0.087 0.000 2.422 156 A HA 0.869 5.189 4.320 -0.000 0.000 0.302 156 A C -0.407 177.222 177.584 0.074 0.000 1.041 156 A CA -0.530 51.582 52.037 0.125 0.000 0.708 156 A CB 2.198 21.389 19.000 0.318 0.000 1.257 156 A HN 1.209 nan 8.150 nan 0.000 0.414 157 T N 0.244 114.826 114.554 0.046 0.000 2.889 157 T HA 0.412 4.762 4.350 -0.000 0.000 0.315 157 T C 0.909 175.592 174.700 -0.028 0.000 1.291 157 T CA 0.197 62.324 62.100 0.046 0.000 1.028 157 T CB 1.200 70.070 68.868 0.003 0.000 1.235 157 T HN 1.656 nan 8.240 nan 0.000 0.491 158 V N 1.523 121.405 119.914 -0.054 0.000 2.594 158 V HA 0.355 4.475 4.120 -0.000 0.000 0.253 158 V C 0.925 176.957 176.094 -0.103 0.000 1.069 158 V CA 1.192 63.457 62.300 -0.059 0.000 1.082 158 V CB -0.723 31.078 31.823 -0.037 0.000 0.680 158 V HN 0.768 nan 8.190 nan 0.000 0.469 159 R N -0.082 120.320 120.500 -0.164 0.000 2.518 159 R HA 0.339 4.679 4.340 -0.000 0.000 0.287 159 R C 1.082 177.287 176.300 -0.158 0.000 1.135 159 R CA 0.524 56.538 56.100 -0.143 0.000 0.967 159 R CB 1.878 32.102 30.300 -0.126 0.000 1.212 159 R HN 0.366 nan 8.270 nan 0.000 0.422 160 S N 1.848 117.479 115.700 -0.116 0.000 2.419 160 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 160 S C 1.722 176.280 174.600 -0.070 0.000 1.019 160 S CA 1.203 59.343 58.200 -0.101 0.000 0.982 160 S CB -0.083 63.060 63.200 -0.095 0.000 0.789 160 S HN 0.816 nan 8.310 nan 0.000 0.490 161 G N 1.530 110.290 108.800 -0.067 0.000 2.498 161 G HA2 0.014 3.974 3.960 -0.000 0.000 0.219 161 G HA3 0.014 3.974 3.960 -0.000 0.000 0.219 161 G C 1.289 176.166 174.900 -0.039 0.000 1.119 161 G CA 0.639 45.714 45.100 -0.042 0.000 0.766 161 G HN 0.558 nan 8.290 nan 0.000 0.552 162 L N -0.454 120.719 121.223 -0.083 0.000 2.291 162 L HA 0.149 4.489 4.340 -0.000 0.000 0.214 162 L C 0.812 177.708 176.870 0.045 0.000 1.120 162 L CA -0.383 54.419 54.840 -0.062 0.000 0.799 162 L CB -0.330 41.554 42.059 -0.292 0.000 0.925 162 L HN 0.088 nan 8.230 nan 0.000 0.446 163 L N -0.227 121.024 121.223 0.048 0.000 2.452 163 L HA 0.059 4.398 4.340 -0.000 0.000 0.267 163 L C 1.036 177.951 176.870 0.075 0.000 1.188 163 L CA 0.435 55.334 54.840 0.099 0.000 0.821 163 L CB 0.748 42.874 42.059 0.112 0.000 1.102 163 L HN 0.090 nan 8.230 nan 0.000 0.470 164 S N 0.302 116.048 115.700 0.077 0.000 2.589 164 S HA 0.130 4.600 4.470 -0.000 0.000 0.265 164 S C 1.181 175.810 174.600 0.048 0.000 1.342 164 S CA -0.224 58.002 58.200 0.042 0.000 1.005 164 S CB 0.807 64.015 63.200 0.014 0.000 0.909 164 S HN 0.563 nan 8.310 nan 0.000 0.555 165 S N 2.313 118.027 115.700 0.022 0.000 2.356 165 S HA -0.012 4.458 4.470 -0.000 0.000 0.223 165 S C -0.866 173.759 174.600 0.042 0.000 1.032 165 S CA 1.457 59.675 58.200 0.029 0.000 1.005 165 S CB -1.589 61.617 63.200 0.009 0.000 0.867 165 S HN 0.674 nan 8.310 nan 0.000 0.449 166 P HA -0.062 nan 4.420 nan 0.000 0.213 166 P C 1.679 179.088 177.300 0.181 0.000 1.170 166 P CA 0.613 63.709 63.100 -0.007 0.000 0.898 166 P CB -0.078 31.432 31.700 -0.317 0.000 0.787 167 L N -0.250 121.064 121.223 0.151 0.000 2.079 167 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 167 L C 2.532 179.553 176.870 0.251 0.000 1.081 167 L CA 1.799 56.782 54.840 0.237 0.000 0.752 167 L CB -0.880 41.303 42.059 0.207 0.000 0.896 167 L HN -0.219 nan 8.230 nan 0.000 0.433 168 R N -0.614 120.039 120.500 0.256 0.000 2.081 168 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 168 R C 2.177 178.652 176.300 0.293 0.000 1.131 168 R CA 1.580 57.873 56.100 0.321 0.000 0.960 168 R CB -0.359 30.044 30.300 0.172 0.000 0.856 168 R HN 0.627 nan 8.270 nan 0.000 0.436 169 S N -0.171 115.634 115.700 0.175 0.000 2.603 169 S HA 0.046 4.516 4.470 -0.000 0.000 0.229 169 S C 1.335 175.982 174.600 0.079 0.000 0.972 169 S CA 0.141 58.415 58.200 0.123 0.000 0.935 169 S CB 0.057 63.312 63.200 0.091 0.000 0.769 169 S HN 0.259 nan 8.310 nan 0.000 0.536 170 R N 0.217 120.732 120.500 0.024 0.000 2.297 170 R HA 0.332 4.672 4.340 -0.000 0.000 0.197 170 R C -0.714 175.444 176.300 -0.236 0.000 0.943 170 R CA -0.097 55.899 56.100 -0.173 0.000 1.038 170 R CB -0.540 29.539 30.300 -0.367 0.000 0.957 170 R HN 0.479 nan 8.270 nan 0.000 0.484 171 F N -0.282 119.703 119.950 0.058 0.000 2.404 171 F HA 0.283 4.809 4.527 -0.000 0.000 0.358 171 F C 1.740 177.571 175.800 0.052 0.000 1.120 171 F CA -0.405 57.644 58.000 0.081 0.000 1.144 171 F CB 1.592 40.631 39.000 0.065 0.000 1.133 171 F HN -0.010 nan 8.300 nan 0.000 0.495 172 G N 4.157 113.065 108.800 0.181 0.000 2.464 172 G HA2 0.068 4.028 3.960 -0.000 0.000 0.217 172 G HA3 0.068 4.028 3.960 -0.000 0.000 0.217 172 G C 0.441 175.398 174.900 0.095 0.000 1.138 172 G CA 0.279 45.433 45.100 0.090 0.000 0.793 172 G HN 0.511 nan 8.290 nan 0.000 0.539 173 I N 0.971 121.626 120.570 0.141 0.000 2.439 173 I HA 0.406 4.576 4.170 -0.000 0.000 0.285 173 I C -1.065 175.101 176.117 0.082 0.000 1.021 173 I CA -0.597 60.755 61.300 0.087 0.000 1.091 173 I CB 2.365 40.400 38.000 0.059 0.000 1.242 173 I HN -0.156 nan 8.210 nan 0.000 0.439 174 I N 7.157 127.745 120.570 0.030 0.000 2.382 174 I HA 0.389 4.559 4.170 -0.000 0.000 0.286 174 I C -0.664 175.429 176.117 -0.041 0.000 1.002 174 I CA -0.552 60.732 61.300 -0.027 0.000 1.135 174 I CB 1.607 39.592 38.000 -0.026 0.000 1.288 174 I HN 0.343 nan 8.210 nan 0.000 0.448 175 L N 6.540 127.726 121.223 -0.061 0.000 2.277 175 L HA 0.402 4.742 4.340 -0.000 0.000 0.284 175 L C -0.124 176.705 176.870 -0.070 0.000 1.028 175 L CA -0.601 54.202 54.840 -0.061 0.000 0.835 175 L CB 0.853 42.873 42.059 -0.064 0.000 1.215 175 L HN 0.481 nan 8.230 nan 0.000 0.425 176 E N 4.333 124.492 120.200 -0.068 0.000 2.130 176 E HA 0.340 4.690 4.350 -0.000 0.000 0.284 176 E C -0.794 175.755 176.600 -0.086 0.000 1.018 176 E CA -0.719 55.636 56.400 -0.076 0.000 0.817 176 E CB 2.134 31.792 29.700 -0.070 0.000 1.078 176 E HN 0.299 nan 8.360 nan 0.000 0.396 177 L N 3.256 124.424 121.223 -0.092 0.000 2.276 177 L HA 0.233 4.573 4.340 -0.000 0.000 0.286 177 L C 0.422 177.188 176.870 -0.173 0.000 1.061 177 L CA -0.090 54.685 54.840 -0.109 0.000 0.807 177 L CB 0.759 42.790 42.059 -0.047 0.000 1.177 177 L HN 0.367 nan 8.230 nan 0.000 0.429 178 D N 1.260 121.544 120.400 -0.194 0.000 2.442 178 D HA 0.393 5.032 4.640 -0.000 0.000 0.254 178 D C -0.472 175.704 176.300 -0.205 0.000 1.069 178 D CA -0.492 53.372 54.000 -0.226 0.000 1.017 178 D CB 0.824 41.560 40.800 -0.106 0.000 1.172 178 D HN 0.114 nan 8.370 nan 0.000 0.561 179 F N 0.670 120.660 119.950 0.067 0.000 2.545 179 F HA 0.116 4.643 4.527 -0.000 0.000 0.348 179 F C 0.414 176.286 175.800 0.121 0.000 1.163 179 F CA 0.061 58.158 58.000 0.162 0.000 1.331 179 F CB 0.293 39.419 39.000 0.210 0.000 1.138 179 F HN 0.199 nan 8.300 nan 0.000 0.602 180 Y N 0.178 120.625 120.300 0.245 0.000 2.300 180 Y HA 0.244 4.794 4.550 -0.000 0.000 0.328 180 Y C 0.938 176.911 175.900 0.121 0.000 1.270 180 Y CA -1.179 57.000 58.100 0.131 0.000 1.352 180 Y CB 0.487 38.987 38.460 0.068 0.000 1.286 180 Y HN 0.582 nan 8.280 nan 0.000 0.536 181 T N -2.355 112.340 114.554 0.235 0.000 2.828 181 T HA 0.184 4.534 4.350 -0.000 0.000 0.290 181 T C 1.115 175.893 174.700 0.131 0.000 1.019 181 T CA -0.709 61.482 62.100 0.151 0.000 1.031 181 T CB 0.774 69.702 68.868 0.101 0.000 1.001 181 T HN 0.407 nan 8.240 nan 0.000 0.531 182 V N 1.564 121.531 119.914 0.089 0.000 2.407 182 V HA -0.121 3.998 4.120 -0.000 0.000 0.248 182 V C 2.837 178.959 176.094 0.047 0.000 1.055 182 V CA 2.205 64.539 62.300 0.057 0.000 1.049 182 V CB -0.953 30.896 31.823 0.044 0.000 0.662 182 V HN 1.030 nan 8.190 nan 0.000 0.455 183 K N 0.191 120.623 120.400 0.052 0.000 2.057 183 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 183 K C 2.097 178.726 176.600 0.047 0.000 1.049 183 K CA 1.936 58.248 56.287 0.042 0.000 0.931 183 K CB -0.110 32.415 32.500 0.041 0.000 0.714 183 K HN 0.577 nan 8.250 nan 0.000 0.440 184 E N 0.598 120.847 120.200 0.081 0.000 2.072 184 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 184 E C 2.104 178.730 176.600 0.043 0.000 0.985 184 E CA 1.263 57.725 56.400 0.103 0.000 0.801 184 E CB -0.065 29.772 29.700 0.229 0.000 0.750 184 E HN 0.275 nan 8.360 nan 0.000 0.452 185 L N 1.161 122.401 121.223 0.029 0.000 2.046 185 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 185 L C 2.650 179.488 176.870 -0.053 0.000 1.077 185 L CA 1.123 55.928 54.840 -0.057 0.000 0.747 185 L CB -0.418 41.614 42.059 -0.045 0.000 0.896 185 L HN 0.067 nan 8.230 nan 0.000 0.432 186 K N 0.632 121.021 120.400 -0.019 0.000 2.063 186 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 186 K C 1.889 178.474 176.600 -0.025 0.000 1.048 186 K CA 1.739 58.014 56.287 -0.019 0.000 0.928 186 K CB 0.009 32.507 32.500 -0.003 0.000 0.713 186 K HN 0.397 nan 8.250 nan 0.000 0.442 187 E N 0.457 120.646 120.200 -0.018 0.000 2.077 187 E HA -0.182 4.167 4.350 -0.000 0.000 0.193 187 E C 2.094 178.665 176.600 -0.048 0.000 0.989 187 E CA 1.456 57.844 56.400 -0.021 0.000 0.800 187 E CB -0.130 29.568 29.700 -0.004 0.000 0.746 187 E HN 0.345 nan 8.360 nan 0.000 0.452 188 I N 0.829 121.351 120.570 -0.080 0.000 2.226 188 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 188 I C 2.304 178.358 176.117 -0.105 0.000 1.100 188 I CA 1.003 62.227 61.300 -0.126 0.000 1.374 188 I CB -0.206 37.669 38.000 -0.209 0.000 1.057 188 I HN 0.108 nan 8.210 nan 0.000 0.413 189 I N 0.689 121.208 120.570 -0.086 0.000 2.179 189 I HA -0.294 3.875 4.170 -0.000 0.000 0.242 189 I C 2.491 178.580 176.117 -0.046 0.000 1.088 189 I CA 1.535 62.795 61.300 -0.067 0.000 1.357 189 I CB -0.358 37.610 38.000 -0.054 0.000 1.051 189 I HN 0.130 nan 8.210 nan 0.000 0.409 190 K N 0.276 120.655 120.400 -0.035 0.000 2.097 190 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 190 K C 2.257 178.844 176.600 -0.021 0.000 1.049 190 K CA 1.273 57.547 56.287 -0.022 0.000 0.933 190 K CB -0.241 32.250 32.500 -0.015 0.000 0.717 190 K HN 0.250 nan 8.250 nan 0.000 0.442 191 R N 0.900 121.380 120.500 -0.033 0.000 2.075 191 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 191 R C 2.216 178.497 176.300 -0.031 0.000 1.126 191 R CA 1.380 57.461 56.100 -0.032 0.000 0.963 191 R CB -0.193 30.077 30.300 -0.050 0.000 0.858 191 R HN 0.174 nan 8.270 nan 0.000 0.435 192 A N 0.800 123.590 122.820 -0.050 0.000 1.898 192 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 192 A C 2.373 179.958 177.584 0.000 0.000 1.181 192 A CA 1.539 53.548 52.037 -0.046 0.000 0.620 192 A CB -0.778 18.175 19.000 -0.078 0.000 0.819 192 A HN 0.545 nan 8.150 nan 0.000 0.442 193 A N -0.621 122.196 122.820 -0.005 0.000 1.883 193 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 193 A C 2.510 180.107 177.584 0.020 0.000 1.186 193 A CA 2.323 54.365 52.037 0.009 0.000 0.624 193 A CB -1.099 17.900 19.000 -0.001 0.000 0.822 193 A HN 0.611 nan 8.150 nan 0.000 0.444 194 S N -0.454 115.255 115.700 0.015 0.000 2.370 194 S HA -0.111 4.359 4.470 -0.000 0.000 0.226 194 S C 1.880 176.503 174.600 0.038 0.000 1.033 194 S CA 1.542 59.754 58.200 0.020 0.000 1.011 194 S CB -0.504 62.704 63.200 0.013 0.000 0.852 194 S HN 0.478 nan 8.310 nan 0.000 0.457 195 L N 0.451 121.709 121.223 0.058 0.000 2.275 195 L HA 0.085 4.425 4.340 -0.000 0.000 0.215 195 L C 1.995 178.951 176.870 0.144 0.000 1.119 195 L CA 0.799 55.707 54.840 0.112 0.000 0.790 195 L CB -0.320 41.828 42.059 0.149 0.000 0.919 195 L HN 0.401 nan 8.230 nan 0.000 0.443 196 M N -1.061 118.607 119.600 0.114 0.000 2.453 196 M HA 0.068 4.547 4.480 -0.000 0.000 0.239 196 M C -0.356 175.967 176.300 0.039 0.000 1.151 196 M CA 0.127 55.485 55.300 0.097 0.000 0.989 196 M CB 0.258 32.920 32.600 0.104 0.000 1.548 196 M HN 0.041 nan 8.290 nan 0.000 0.479 197 D N 2.109 122.526 120.400 0.029 0.000 2.699 197 D HA -0.103 4.537 4.640 -0.000 0.000 0.239 197 D C -0.771 175.535 176.300 0.010 0.000 1.136 197 D CA 0.668 54.676 54.000 0.012 0.000 0.668 197 D CB -0.958 39.841 40.800 -0.001 0.000 1.060 197 D HN 0.377 nan 8.370 nan 0.000 0.429 198 V N -2.581 117.341 119.914 0.013 0.000 2.808 198 V HA 0.537 4.656 4.120 -0.000 0.000 0.308 198 V C 0.100 176.199 176.094 0.007 0.000 1.099 198 V CA -1.047 61.259 62.300 0.009 0.000 0.920 198 V CB 2.515 34.344 31.823 0.010 0.000 1.014 198 V HN -0.021 nan 8.190 nan 0.000 0.425 199 E N 3.099 123.302 120.200 0.004 0.000 2.343 199 E HA 0.677 5.027 4.350 -0.000 0.000 0.269 199 E C -0.946 175.656 176.600 0.002 0.000 1.047 199 E CA -0.458 55.944 56.400 0.003 0.000 0.874 199 E CB 2.605 32.306 29.700 0.003 0.000 1.033 199 E HN 0.772 nan 8.360 nan 0.000 0.409 200 I N 1.281 121.852 120.570 0.001 0.000 2.656 200 I HA 0.177 4.347 4.170 -0.000 0.000 0.292 200 I C -0.855 175.262 176.117 -0.000 0.000 1.144 200 I CA -0.547 60.752 61.300 -0.000 0.000 1.038 200 I CB 1.714 39.713 38.000 -0.003 0.000 1.244 200 I HN 0.478 nan 8.210 nan 0.000 0.420 201 E N 4.231 124.432 120.200 0.000 0.000 2.366 201 E HA 0.024 4.374 4.350 -0.000 0.000 0.266 201 E C -0.050 176.551 176.600 0.001 0.000 1.051 201 E CA -0.018 56.382 56.400 0.001 0.000 0.884 201 E CB 1.300 31.001 29.700 0.002 0.000 1.006 201 E HN 0.666 nan 8.360 nan 0.000 0.417 202 D N 2.484 122.885 120.400 0.002 0.000 2.116 202 D HA -0.224 4.416 4.640 -0.000 0.000 0.193 202 D C 1.738 178.040 176.300 0.003 0.000 0.998 202 D CA 1.906 55.907 54.000 0.002 0.000 0.836 202 D CB 0.089 40.891 40.800 0.004 0.000 0.951 202 D HN 0.504 nan 8.370 nan 0.000 0.449 203 A N 0.154 122.976 122.820 0.004 0.000 1.972 203 A HA 0.054 4.374 4.320 -0.000 0.000 0.219 203 A C 2.329 179.916 177.584 0.004 0.000 1.169 203 A CA 2.029 54.069 52.037 0.005 0.000 0.635 203 A CB -0.923 18.081 19.000 0.006 0.000 0.810 203 A HN 0.365 nan 8.150 nan 0.000 0.446 204 A N -0.214 122.607 122.820 0.002 0.000 1.897 204 A HA 0.261 4.581 4.320 -0.000 0.000 0.215 204 A C 2.490 180.072 177.584 -0.003 0.000 1.181 204 A CA 1.740 53.777 52.037 0.000 0.000 0.620 204 A CB -0.961 18.039 19.000 -0.000 0.000 0.821 204 A HN 0.996 nan 8.150 nan 0.000 0.443 205 A N -0.098 122.719 122.820 -0.005 0.000 1.933 205 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 205 A C 1.950 179.529 177.584 -0.009 0.000 1.175 205 A CA 2.141 54.172 52.037 -0.010 0.000 0.628 205 A CB -0.499 18.495 19.000 -0.010 0.000 0.814 205 A HN 0.578 nan 8.150 nan 0.000 0.444 206 E N -0.374 119.825 120.200 -0.002 0.000 2.077 206 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 206 E C 1.978 178.579 176.600 0.002 0.000 0.989 206 E CA 1.757 58.158 56.400 0.002 0.000 0.800 206 E CB -0.335 29.370 29.700 0.007 0.000 0.746 206 E HN 0.593 nan 8.360 nan 0.000 0.452 207 M N -0.249 119.352 119.600 0.002 0.000 2.117 207 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 207 M C 1.944 178.242 176.300 -0.004 0.000 1.065 207 M CA 1.621 56.923 55.300 0.004 0.000 1.114 207 M CB -0.108 32.495 32.600 0.006 0.000 1.361 207 M HN 0.212 nan 8.290 nan 0.000 0.408 208 I N 0.008 120.571 120.570 -0.011 0.000 2.179 208 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 208 I C 2.626 178.723 176.117 -0.033 0.000 1.088 208 I CA 1.151 62.437 61.300 -0.023 0.000 1.357 208 I CB -0.762 37.222 38.000 -0.027 0.000 1.051 208 I HN 0.360 nan 8.210 nan 0.000 0.409 209 A N 0.944 123.747 122.820 -0.028 0.000 1.908 209 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 209 A C 2.297 179.867 177.584 -0.024 0.000 1.181 209 A CA 1.684 53.703 52.037 -0.030 0.000 0.627 209 A CB -0.513 18.477 19.000 -0.015 0.000 0.818 209 A HN 0.326 nan 8.150 nan 0.000 0.445 210 K N -0.866 119.530 120.400 -0.006 0.000 2.280 210 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 210 K C 1.403 177.999 176.600 -0.006 0.000 1.047 210 K CA 1.120 57.412 56.287 0.008 0.000 0.942 210 K CB -0.082 32.431 32.500 0.021 0.000 0.739 210 K HN 0.400 nan 8.250 nan 0.000 0.457 211 R N -0.421 120.062 120.500 -0.028 0.000 2.468 211 R HA 0.146 4.486 4.340 -0.000 0.000 0.280 211 R C 0.881 177.118 176.300 -0.105 0.000 0.963 211 R CA -0.089 55.982 56.100 -0.047 0.000 1.083 211 R CB 0.697 30.983 30.300 -0.022 0.000 1.200 211 R HN -0.077 nan 8.270 nan 0.000 0.541 212 S N 0.718 116.340 115.700 -0.130 0.000 2.605 212 S HA 0.098 4.568 4.470 -0.000 0.000 0.217 212 S C 0.263 174.682 174.600 -0.301 0.000 0.958 212 S CA -0.165 57.934 58.200 -0.170 0.000 0.919 212 S CB 0.082 63.206 63.200 -0.127 0.000 0.780 212 S HN 0.305 nan 8.310 nan 0.000 0.507 213 R N 0.477 120.667 120.500 -0.516 0.000 3.416 213 R HA -0.193 4.147 4.340 -0.000 0.000 0.263 213 R C 0.982 176.781 176.300 -0.834 0.000 1.053 213 R CA 0.261 55.630 56.100 -1.219 0.000 0.705 213 R CB -2.360 27.327 30.300 -1.021 0.000 1.124 213 R HN 0.554 nan 8.270 nan 0.000 0.444 214 G N -0.636 107.956 108.800 -0.346 0.000 2.244 214 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.274 214 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.274 214 G C 0.088 175.135 174.900 0.246 0.000 1.002 214 G CA 1.164 46.299 45.100 0.057 0.000 0.740 214 G HN 0.419 nan 8.290 nan 0.000 0.516 215 T N 0.081 114.654 114.554 0.032 0.000 2.809 215 T HA 0.501 4.851 4.350 -0.000 0.000 0.284 215 T C -1.203 173.399 174.700 -0.162 0.000 0.992 215 T CA -1.022 61.089 62.100 0.017 0.000 0.957 215 T CB 2.716 71.607 68.868 0.039 0.000 0.942 215 T HN -0.125 nan 8.240 nan 0.000 0.439 216 P HA -0.124 nan 4.420 nan 0.000 0.215 216 P C 1.698 178.863 177.300 -0.224 0.000 1.153 216 P CA 0.786 63.660 63.100 -0.377 0.000 0.853 216 P CB 0.264 31.635 31.700 -0.549 0.000 0.788 217 R N 0.097 120.501 120.500 -0.160 0.000 2.083 217 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 217 R C 2.137 178.376 176.300 -0.103 0.000 1.137 217 R CA 1.756 57.788 56.100 -0.114 0.000 0.951 217 R CB -0.926 29.331 30.300 -0.071 0.000 0.851 217 R HN 0.132 nan 8.270 nan 0.000 0.434 218 I N 0.842 121.352 120.570 -0.099 0.000 2.179 218 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 218 I C 2.662 178.720 176.117 -0.098 0.000 1.088 218 I CA 1.276 62.520 61.300 -0.093 0.000 1.357 218 I CB -0.526 37.409 38.000 -0.109 0.000 1.051 218 I HN 0.352 nan 8.210 nan 0.000 0.409 219 A N 1.114 123.861 122.820 -0.121 0.000 1.940 219 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 219 A C 2.266 179.789 177.584 -0.102 0.000 1.176 219 A CA 1.622 53.590 52.037 -0.113 0.000 0.631 219 A CB -0.816 18.101 19.000 -0.139 0.000 0.814 219 A HN 0.418 nan 8.150 nan 0.000 0.446 220 I N -1.269 119.230 120.570 -0.118 0.000 2.353 220 I HA -0.202 3.967 4.170 -0.000 0.000 0.248 220 I C 2.725 178.796 176.117 -0.076 0.000 1.119 220 I CA 1.070 62.305 61.300 -0.108 0.000 1.417 220 I CB -0.296 37.618 38.000 -0.143 0.000 1.078 220 I HN 0.254 nan 8.210 nan 0.000 0.421 221 R N 0.598 121.056 120.500 -0.069 0.000 2.092 221 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 221 R C 2.318 178.598 176.300 -0.034 0.000 1.119 221 R CA 1.117 57.191 56.100 -0.044 0.000 0.970 221 R CB -0.288 29.988 30.300 -0.040 0.000 0.864 221 R HN 0.326 nan 8.270 nan 0.000 0.440 222 L N -0.055 121.143 121.223 -0.042 0.000 2.083 222 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 222 L C 2.231 179.085 176.870 -0.026 0.000 1.083 222 L CA 1.337 56.157 54.840 -0.033 0.000 0.752 222 L CB -0.605 41.430 42.059 -0.041 0.000 0.899 222 L HN 0.220 nan 8.230 nan 0.000 0.433 223 T N -0.510 114.023 114.554 -0.034 0.000 2.788 223 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 223 T C 1.900 176.593 174.700 -0.011 0.000 1.044 223 T CA 1.176 63.261 62.100 -0.025 0.000 1.139 223 T CB -0.060 68.787 68.868 -0.035 0.000 0.867 223 T HN 0.297 nan 8.240 nan 0.000 0.454 224 K N 0.603 120.997 120.400 -0.009 0.000 2.025 224 K HA 0.004 4.323 4.320 -0.000 0.000 0.207 224 K C 2.656 179.260 176.600 0.006 0.000 1.049 224 K CA 0.805 57.097 56.287 0.008 0.000 0.933 224 K CB -0.054 32.454 32.500 0.013 0.000 0.714 224 K HN 0.094 nan 8.250 nan 0.000 0.438 225 R N 0.697 121.197 120.500 -0.000 0.000 2.081 225 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 225 R C 2.301 178.601 176.300 0.001 0.000 1.131 225 R CA 0.933 57.033 56.100 0.001 0.000 0.960 225 R CB -0.858 29.441 30.300 -0.002 0.000 0.856 225 R HN 0.075 nan 8.270 nan 0.000 0.436 226 V N 1.287 121.200 119.914 -0.002 0.000 2.490 226 V HA -0.210 3.909 4.120 -0.000 0.000 0.250 226 V C 2.632 178.727 176.094 0.001 0.000 1.061 226 V CA 1.733 64.032 62.300 -0.002 0.000 1.064 226 V CB -0.591 31.229 31.823 -0.005 0.000 0.670 226 V HN 0.304 nan 8.190 nan 0.000 0.461 227 R N 0.217 120.719 120.500 0.003 0.000 2.081 227 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 227 R C 1.967 178.270 176.300 0.006 0.000 1.131 227 R CA 1.943 58.047 56.100 0.007 0.000 0.960 227 R CB -0.307 30.001 30.300 0.013 0.000 0.856 227 R HN 0.469 nan 8.270 nan 0.000 0.436 228 D N 0.424 120.827 120.400 0.006 0.000 2.144 228 D HA -0.192 4.447 4.640 -0.000 0.000 0.199 228 D C 1.734 178.036 176.300 0.003 0.000 0.984 228 D CA 1.276 55.279 54.000 0.005 0.000 0.834 228 D CB -0.155 40.648 40.800 0.005 0.000 0.955 228 D HN 0.232 nan 8.370 nan 0.000 0.465 229 M N 0.478 120.080 119.600 0.003 0.000 2.175 229 M HA -0.032 4.448 4.480 -0.000 0.000 0.264 229 M C 1.948 178.249 176.300 0.002 0.000 1.063 229 M CA 1.005 56.306 55.300 0.002 0.000 1.119 229 M CB -0.395 32.206 32.600 0.002 0.000 1.377 229 M HN 0.060 nan 8.290 nan 0.000 0.415 230 L N -0.835 120.390 121.223 0.002 0.000 2.046 230 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 230 L C 1.854 178.725 176.870 0.001 0.000 1.077 230 L CA 2.012 56.853 54.840 0.002 0.000 0.747 230 L CB -0.773 41.287 42.059 0.002 0.000 0.896 230 L HN 0.347 nan 8.230 nan 0.000 0.432 231 T N -0.394 114.161 114.554 0.001 0.000 2.708 231 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 231 T C 1.874 176.574 174.700 0.000 0.000 1.037 231 T CA 1.945 64.046 62.100 0.000 0.000 1.146 231 T CB -0.606 68.263 68.868 0.000 0.000 0.865 231 T HN 0.466 nan 8.240 nan 0.000 0.435 232 V N 1.358 121.273 119.914 0.001 0.000 2.626 232 V HA -0.014 4.106 4.120 -0.000 0.000 0.252 232 V C 2.400 178.494 176.094 0.000 0.000 1.067 232 V CA 1.412 63.713 62.300 0.000 0.000 1.081 232 V CB -1.289 30.534 31.823 0.001 0.000 0.686 232 V HN 0.481 nan 8.190 nan 0.000 0.468 233 V N -2.844 117.071 119.914 0.001 0.000 3.647 233 V HA 0.357 4.477 4.120 -0.000 0.000 0.279 233 V C 0.935 177.029 176.094 0.000 0.000 1.314 233 V CA -0.035 62.266 62.300 0.001 0.000 1.125 233 V CB -1.406 30.417 31.823 0.001 0.000 0.907 233 V HN 0.707 nan 8.190 nan 0.000 0.434 234 K N 0.513 120.913 120.400 0.000 0.000 3.974 234 K HA -0.137 4.183 4.320 -0.000 0.000 0.280 234 K C 0.200 176.800 176.600 0.000 0.000 0.949 234 K CA 0.601 56.888 56.287 -0.000 0.000 0.817 234 K CB -1.882 30.617 32.500 -0.001 0.000 1.535 234 K HN 0.955 nan 8.250 nan 0.000 0.444 235 A N 1.195 124.016 122.820 0.000 0.000 2.311 235 A HA 0.396 4.716 4.320 -0.000 0.000 0.334 235 A C 1.117 178.702 177.584 0.001 0.000 1.139 235 A CA -0.328 51.709 52.037 0.001 0.000 0.830 235 A CB 0.656 19.657 19.000 0.001 0.000 1.234 235 A HN 0.457 nan 8.150 nan 0.000 0.483 236 D N 0.119 120.519 120.400 0.001 0.000 2.277 236 D HA -0.016 4.624 4.640 -0.000 0.000 0.208 236 D C 0.505 176.806 176.300 0.001 0.000 0.962 236 D CA 0.688 54.688 54.000 0.001 0.000 0.865 236 D CB 0.109 40.909 40.800 0.001 0.000 0.939 236 D HN 0.691 nan 8.370 nan 0.000 0.510 237 R N -0.838 119.663 120.500 0.001 0.000 2.709 237 R HA 0.448 4.788 4.340 -0.000 0.000 0.270 237 R C -1.225 175.076 176.300 0.002 0.000 1.038 237 R CA -0.873 55.228 56.100 0.002 0.000 0.872 237 R CB 0.277 30.578 30.300 0.002 0.000 1.259 237 R HN -0.159 nan 8.270 nan 0.000 0.473 238 I N 3.117 123.687 120.570 0.001 0.000 2.517 238 I HA 0.097 4.267 4.170 -0.000 0.000 0.285 238 I C -0.222 175.896 176.117 0.001 0.000 1.106 238 I CA -0.195 61.106 61.300 0.001 0.000 1.402 238 I CB 0.294 38.294 38.000 -0.000 0.000 1.399 238 I HN 0.703 nan 8.210 nan 0.000 0.535 239 N N 2.322 121.023 118.700 0.002 0.000 2.890 239 N HA 0.309 5.049 4.740 -0.000 0.000 0.317 239 N C 0.738 176.250 175.510 0.003 0.000 1.355 239 N CA -0.488 52.563 53.050 0.002 0.000 0.803 239 N CB 0.224 38.713 38.487 0.003 0.000 1.465 239 N HN 0.500 nan 8.380 nan 0.000 0.591 240 T N -3.929 110.628 114.554 0.004 0.000 2.788 240 T HA -0.201 4.148 4.350 -0.000 0.000 0.268 240 T C 1.167 175.870 174.700 0.005 0.000 1.044 240 T CA 1.721 63.824 62.100 0.005 0.000 1.139 240 T CB -0.552 68.320 68.868 0.007 0.000 0.867 240 T HN 0.571 nan 8.240 nan 0.000 0.454 241 D N 1.457 121.860 120.400 0.005 0.000 2.097 241 D HA -0.054 4.586 4.640 -0.000 0.000 0.195 241 D C 1.976 178.279 176.300 0.004 0.000 0.989 241 D CA 1.058 55.061 54.000 0.005 0.000 0.827 241 D CB -0.479 40.324 40.800 0.004 0.000 0.966 241 D HN 0.517 nan 8.370 nan 0.000 0.456 242 I N -0.273 120.299 120.570 0.003 0.000 2.226 242 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 242 I C 2.381 178.500 176.117 0.002 0.000 1.100 242 I CA 0.536 61.838 61.300 0.003 0.000 1.374 242 I CB -0.169 37.833 38.000 0.002 0.000 1.057 242 I HN 0.009 nan 8.210 nan 0.000 0.413 243 V N 1.042 120.957 119.914 0.002 0.000 2.295 243 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 243 V C 2.397 178.493 176.094 0.004 0.000 1.049 243 V CA 1.652 63.953 62.300 0.002 0.000 1.024 243 V CB -0.512 31.312 31.823 0.001 0.000 0.648 243 V HN 0.360 nan 8.190 nan 0.000 0.447 244 L N -0.522 120.705 121.223 0.006 0.000 2.042 244 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 244 L C 2.627 179.501 176.870 0.007 0.000 1.076 244 L CA 1.730 56.575 54.840 0.008 0.000 0.749 244 L CB -0.624 41.441 42.059 0.010 0.000 0.893 244 L HN 0.296 nan 8.230 nan 0.000 0.432 245 K N -0.588 119.815 120.400 0.005 0.000 2.026 245 K HA -0.142 4.177 4.320 -0.000 0.000 0.208 245 K C 2.087 178.690 176.600 0.005 0.000 1.048 245 K CA 1.910 58.200 56.287 0.005 0.000 0.929 245 K CB -0.325 32.177 32.500 0.004 0.000 0.713 245 K HN 0.310 nan 8.250 nan 0.000 0.439 246 T N 1.523 116.079 114.554 0.004 0.000 2.708 246 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 246 T C 1.825 176.528 174.700 0.004 0.000 1.037 246 T CA 1.187 63.289 62.100 0.003 0.000 1.146 246 T CB -0.066 68.803 68.868 0.001 0.000 0.865 246 T HN 0.087 nan 8.240 nan 0.000 0.435 247 M N 1.412 121.015 119.600 0.005 0.000 2.202 247 M HA -0.054 4.426 4.480 -0.000 0.000 0.262 247 M C 2.119 178.425 176.300 0.010 0.000 1.063 247 M CA 1.350 56.654 55.300 0.007 0.000 1.097 247 M CB -1.150 31.456 32.600 0.010 0.000 1.382 247 M HN 0.421 nan 8.290 nan 0.000 0.413 248 E N -0.275 119.930 120.200 0.009 0.000 2.072 248 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 248 E C 2.184 178.789 176.600 0.008 0.000 0.985 248 E CA 1.098 57.503 56.400 0.008 0.000 0.801 248 E CB -0.089 29.616 29.700 0.007 0.000 0.750 248 E HN 0.261 nan 8.360 nan 0.000 0.452 249 V N 1.535 121.453 119.914 0.007 0.000 2.407 249 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 249 V C 2.147 178.246 176.094 0.008 0.000 1.055 249 V CA 1.392 63.696 62.300 0.007 0.000 1.049 249 V CB -0.310 31.516 31.823 0.005 0.000 0.662 249 V HN 0.270 nan 8.190 nan 0.000 0.455 250 L N -0.436 120.792 121.223 0.009 0.000 2.554 250 L HA 0.130 4.469 4.340 -0.000 0.000 0.226 250 L C 0.904 177.784 176.870 0.016 0.000 1.137 250 L CA 0.361 55.208 54.840 0.012 0.000 0.863 250 L CB -0.564 41.500 42.059 0.009 0.000 0.985 250 L HN 0.445 nan 8.230 nan 0.000 0.451 251 N N 0.167 118.876 118.700 0.015 0.000 2.754 251 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 251 N C -0.761 174.763 175.510 0.023 0.000 1.093 251 N CA 0.481 53.542 53.050 0.018 0.000 0.699 251 N CB -0.723 37.777 38.487 0.021 0.000 1.016 251 N HN 0.070 nan 8.380 nan 0.000 0.552 252 I N 1.040 121.622 120.570 0.021 0.000 2.339 252 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 252 I C 0.784 176.920 176.117 0.032 0.000 0.994 252 I CA -0.790 60.524 61.300 0.023 0.000 1.191 252 I CB 0.964 38.970 38.000 0.010 0.000 1.343 252 I HN 0.172 nan 8.210 nan 0.000 0.458 253 D N 4.014 124.445 120.400 0.052 0.000 2.433 253 D HA 0.042 4.682 4.640 -0.000 0.000 0.255 253 D C 0.694 177.052 176.300 0.097 0.000 1.226 253 D CA -0.367 53.684 54.000 0.086 0.000 1.015 253 D CB 0.541 41.424 40.800 0.139 0.000 1.091 253 D HN 0.542 nan 8.370 nan 0.000 0.527 254 D N -1.355 119.123 120.400 0.131 0.000 2.351 254 D HA -0.172 4.468 4.640 -0.000 0.000 0.216 254 D C 0.797 177.157 176.300 0.100 0.000 0.968 254 D CA 0.883 54.948 54.000 0.109 0.000 0.899 254 D CB -0.196 40.675 40.800 0.117 0.000 0.907 254 D HN 0.394 nan 8.370 nan 0.000 0.514 255 E N -0.545 119.718 120.200 0.104 0.000 2.476 255 E HA 0.195 4.544 4.350 -0.000 0.000 0.196 255 E C 1.476 178.109 176.600 0.054 0.000 1.029 255 E CA 0.377 56.813 56.400 0.060 0.000 0.896 255 E CB 0.579 30.224 29.700 -0.091 0.000 1.012 255 E HN 0.447 nan 8.360 nan 0.000 0.475 256 G N 1.589 110.404 108.800 0.025 0.000 2.184 256 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.264 256 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.264 256 G C 0.407 175.287 174.900 -0.033 0.000 0.975 256 G CA 0.244 45.328 45.100 -0.027 0.000 0.642 256 G HN 0.239 nan 8.290 nan 0.000 0.536 257 L N 1.679 122.894 121.223 -0.013 0.000 2.416 257 L HA 0.441 4.781 4.340 -0.000 0.000 0.272 257 L C 0.847 177.727 176.870 0.017 0.000 1.161 257 L CA -0.246 54.581 54.840 -0.021 0.000 0.845 257 L CB 0.421 42.426 42.059 -0.089 0.000 1.119 257 L HN 0.446 nan 8.230 nan 0.000 0.464 258 D N 0.836 121.261 120.400 0.043 0.000 2.549 258 D HA 0.129 4.768 4.640 -0.000 0.000 0.270 258 D C 0.665 177.005 176.300 0.066 0.000 1.181 258 D CA -0.639 53.400 54.000 0.066 0.000 1.070 258 D CB 0.566 41.430 40.800 0.106 0.000 1.154 258 D HN 0.476 nan 8.370 nan 0.000 0.602 259 E N -1.076 119.172 120.200 0.081 0.000 2.058 259 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 259 E C 1.623 178.280 176.600 0.096 0.000 0.997 259 E CA 1.025 57.470 56.400 0.075 0.000 0.801 259 E CB -0.332 29.415 29.700 0.080 0.000 0.746 259 E HN 0.388 nan 8.360 nan 0.000 0.450 260 F N 2.181 122.105 119.950 -0.043 0.000 2.186 260 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 260 F C 1.722 177.434 175.800 -0.146 0.000 1.090 260 F CA 1.244 59.162 58.000 -0.137 0.000 1.307 260 F CB -0.093 38.754 39.000 -0.256 0.000 1.019 260 F HN -0.106 nan 8.300 nan 0.000 0.489 261 D N 0.064 120.406 120.400 -0.097 0.000 2.104 261 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 261 D C 2.434 178.601 176.300 -0.221 0.000 0.994 261 D CA 1.283 55.192 54.000 -0.151 0.000 0.830 261 D CB -0.254 40.534 40.800 -0.020 0.000 0.959 261 D HN 0.320 nan 8.370 nan 0.000 0.452 262 R N 0.512 120.927 120.500 -0.141 0.000 2.092 262 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 262 R C 2.269 178.477 176.300 -0.154 0.000 1.119 262 R CA 0.728 56.754 56.100 -0.123 0.000 0.970 262 R CB -0.084 30.184 30.300 -0.052 0.000 0.864 262 R HN 0.125 nan 8.270 nan 0.000 0.440 263 K N 1.172 121.463 120.400 -0.182 0.000 2.097 263 K HA -0.125 4.194 4.320 -0.000 0.000 0.206 263 K C 1.930 178.360 176.600 -0.282 0.000 1.049 263 K CA 1.195 57.372 56.287 -0.183 0.000 0.933 263 K CB -0.002 32.428 32.500 -0.116 0.000 0.717 263 K HN 0.105 nan 8.250 nan 0.000 0.442 264 I N 0.975 121.269 120.570 -0.461 0.000 2.202 264 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 264 I C 2.108 178.079 176.117 -0.244 0.000 1.091 264 I CA 1.057 62.113 61.300 -0.407 0.000 1.368 264 I CB -0.165 37.543 38.000 -0.486 0.000 1.058 264 I HN 0.149 nan 8.210 nan 0.000 0.410 265 L N 0.356 121.439 121.223 -0.234 0.000 2.056 265 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 265 L C 2.492 179.204 176.870 -0.264 0.000 1.078 265 L CA 1.413 56.121 54.840 -0.220 0.000 0.749 265 L CB -0.606 41.330 42.059 -0.206 0.000 0.901 265 L HN 0.156 nan 8.230 nan 0.000 0.433 266 K N -0.531 119.734 120.400 -0.226 0.000 2.148 266 K HA -0.097 4.222 4.320 -0.000 0.000 0.204 266 K C 2.096 178.603 176.600 -0.156 0.000 1.050 266 K CA 1.613 57.765 56.287 -0.226 0.000 0.942 266 K CB -0.270 32.190 32.500 -0.067 0.000 0.724 266 K HN 0.261 nan 8.250 nan 0.000 0.446 267 T N 1.792 116.287 114.554 -0.099 0.000 2.777 267 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 267 T C 1.914 176.652 174.700 0.064 0.000 1.040 267 T CA 0.996 63.088 62.100 -0.013 0.000 1.141 267 T CB -0.127 68.751 68.868 0.017 0.000 0.868 267 T HN 0.131 nan 8.240 nan 0.000 0.444 268 I N 0.462 121.041 120.570 0.016 0.000 2.252 268 I HA -0.110 4.060 4.170 -0.000 0.000 0.245 268 I C 2.261 178.387 176.117 0.016 0.000 1.102 268 I CA 1.233 62.580 61.300 0.077 0.000 1.385 268 I CB -0.370 37.602 38.000 -0.048 0.000 1.064 268 I HN 0.212 nan 8.210 nan 0.000 0.414 269 I N 0.601 121.069 120.570 -0.170 0.000 2.142 269 I HA -0.273 3.896 4.170 -0.000 0.000 0.240 269 I C 2.485 178.539 176.117 -0.105 0.000 1.078 269 I CA 1.672 62.818 61.300 -0.257 0.000 1.343 269 I CB -0.281 37.297 38.000 -0.703 0.000 1.046 269 I HN 0.261 nan 8.210 nan 0.000 0.405 270 E N 0.594 120.729 120.200 -0.108 0.000 2.042 270 E HA -0.076 4.274 4.350 -0.000 0.000 0.189 270 E C 2.280 178.838 176.600 -0.069 0.000 0.974 270 E CA 1.055 57.436 56.400 -0.033 0.000 0.806 270 E CB 0.066 29.768 29.700 0.003 0.000 0.769 270 E HN 0.452 nan 8.360 nan 0.000 0.451 271 I N -0.179 120.311 120.570 -0.133 0.000 2.406 271 I HA -0.171 3.999 4.170 -0.000 0.000 0.249 271 I C 1.160 176.954 176.117 -0.540 0.000 1.122 271 I CA 1.006 62.094 61.300 -0.353 0.000 1.431 271 I CB 0.093 37.800 38.000 -0.488 0.000 1.087 271 I HN 0.085 nan 8.210 nan 0.000 0.424 272 Y N 0.443 120.732 120.300 -0.019 0.000 2.607 272 Y HA 0.322 4.872 4.550 -0.000 0.000 0.266 272 Y C 0.473 176.377 175.900 0.006 0.000 1.178 272 Y CA -0.544 57.550 58.100 -0.008 0.000 1.226 272 Y CB 0.097 38.547 38.460 -0.017 0.000 1.144 272 Y HN -0.028 nan 8.280 nan 0.000 0.528 273 R N 0.028 120.579 120.500 0.085 0.000 3.627 273 R HA -0.262 4.078 4.340 -0.000 0.000 0.281 273 R C 1.289 177.677 176.300 0.147 0.000 1.140 273 R CA 0.751 56.911 56.100 0.099 0.000 0.761 273 R CB -2.141 28.204 30.300 0.075 0.000 1.181 273 R HN 0.734 nan 8.270 nan 0.000 0.472 274 G N -1.951 106.933 108.800 0.140 0.000 2.194 274 G HA2 -0.064 3.895 3.960 -0.000 0.000 0.236 274 G HA3 -0.064 3.895 3.960 -0.000 0.000 0.236 274 G C 0.660 175.622 174.900 0.103 0.000 0.987 274 G CA 0.171 45.363 45.100 0.154 0.000 0.635 274 G HN 1.472 nan 8.290 nan 0.000 0.520 275 G N -0.518 108.348 108.800 0.110 0.000 2.631 275 G HA2 0.340 4.300 3.960 -0.000 0.000 0.504 275 G HA3 0.340 4.300 3.960 -0.000 0.000 0.504 275 G C -2.039 172.897 174.900 0.059 0.000 1.306 275 G CA 0.190 45.328 45.100 0.064 0.000 0.897 275 G HN 1.124 nan 8.290 nan 0.000 0.520 276 P HA 0.496 nan 4.420 nan 0.000 0.276 276 P C -0.587 176.689 177.300 -0.039 0.000 1.230 276 P CA -0.106 62.991 63.100 -0.005 0.000 0.776 276 P CB 1.766 33.464 31.700 -0.005 0.000 0.888 277 V N 3.071 122.912 119.914 -0.122 0.000 2.588 277 V HA 0.632 4.752 4.120 -0.000 0.000 0.304 277 V C 0.351 176.312 176.094 -0.222 0.000 1.042 277 V CA -0.528 61.610 62.300 -0.270 0.000 0.877 277 V CB 1.764 33.179 31.823 -0.679 0.000 0.996 277 V HN 0.790 nan 8.190 nan 0.000 0.425 278 G N 3.975 112.667 108.800 -0.181 0.000 2.554 278 G HA2 0.272 4.232 3.960 -0.000 0.000 0.238 278 G HA3 0.272 4.232 3.960 -0.000 0.000 0.238 278 G C 0.589 175.411 174.900 -0.130 0.000 1.259 278 G CA 0.202 45.231 45.100 -0.117 0.000 0.843 278 G HN 1.002 nan 8.290 nan 0.000 0.582 279 L N 1.428 122.606 121.223 -0.076 0.000 2.012 279 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 279 L C 2.365 179.208 176.870 -0.045 0.000 1.073 279 L CA 1.967 56.774 54.840 -0.055 0.000 0.748 279 L CB -0.517 41.530 42.059 -0.020 0.000 0.891 279 L HN 0.556 nan 8.230 nan 0.000 0.431 280 N N 0.149 118.830 118.700 -0.032 0.000 2.120 280 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 280 N C 1.828 177.328 175.510 -0.017 0.000 1.024 280 N CA 1.638 54.681 53.050 -0.013 0.000 0.852 280 N CB -0.522 37.964 38.487 -0.003 0.000 1.003 280 N HN 0.551 nan 8.380 nan 0.000 0.424 281 A N 1.078 123.869 122.820 -0.048 0.000 1.898 281 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 281 A C 2.243 179.795 177.584 -0.053 0.000 1.181 281 A CA 0.939 52.955 52.037 -0.035 0.000 0.620 281 A CB -0.717 18.236 19.000 -0.079 0.000 0.819 281 A HN 0.226 nan 8.150 nan 0.000 0.442 282 L N -0.183 120.937 121.223 -0.172 0.000 2.046 282 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 282 L C 2.656 179.519 176.870 -0.012 0.000 1.077 282 L CA 2.201 56.954 54.840 -0.145 0.000 0.747 282 L CB -0.838 41.102 42.059 -0.198 0.000 0.896 282 L HN 0.341 nan 8.230 nan 0.000 0.432 283 A N -0.518 122.302 122.820 0.000 0.000 1.902 283 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 283 A C 2.450 180.069 177.584 0.058 0.000 1.181 283 A CA 1.818 53.881 52.037 0.043 0.000 0.623 283 A CB -1.175 17.851 19.000 0.043 0.000 0.818 283 A HN 0.570 nan 8.150 nan 0.000 0.443 284 A N -0.816 122.034 122.820 0.051 0.000 1.933 284 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 284 A C 2.478 180.107 177.584 0.075 0.000 1.175 284 A CA 2.147 54.219 52.037 0.058 0.000 0.628 284 A CB -0.917 18.116 19.000 0.055 0.000 0.814 284 A HN 0.599 nan 8.150 nan 0.000 0.444 285 S N -0.721 115.041 115.700 0.103 0.000 2.402 285 S HA -0.026 4.444 4.470 -0.000 0.000 0.229 285 S C 1.708 176.366 174.600 0.097 0.000 1.021 285 S CA 1.275 59.548 58.200 0.122 0.000 0.974 285 S CB -0.390 62.946 63.200 0.226 0.000 0.800 285 S HN 0.485 nan 8.310 nan 0.000 0.484 286 L N 0.427 121.710 121.223 0.100 0.000 2.509 286 L HA 0.274 4.614 4.340 -0.000 0.000 0.222 286 L C 1.631 178.573 176.870 0.120 0.000 1.123 286 L CA 0.435 55.350 54.840 0.126 0.000 0.856 286 L CB -0.395 41.759 42.059 0.158 0.000 0.985 286 L HN 0.525 nan 8.230 nan 0.000 0.456 287 G N 1.182 110.031 108.800 0.082 0.000 2.198 287 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 287 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 287 G C 0.043 174.967 174.900 0.039 0.000 1.042 287 G CA 0.329 45.461 45.100 0.052 0.000 0.791 287 G HN 0.303 nan 8.290 nan 0.000 0.502 288 V N -4.460 115.492 119.914 0.065 0.000 3.040 288 V HA 0.878 4.997 4.120 -0.000 0.000 0.312 288 V C 0.156 176.291 176.094 0.068 0.000 1.115 288 V CA -1.766 60.566 62.300 0.054 0.000 0.998 288 V CB 2.054 33.928 31.823 0.084 0.000 1.042 288 V HN 0.160 nan 8.190 nan 0.000 0.433 289 E N 1.315 121.552 120.200 0.063 0.000 2.392 289 E HA 0.320 4.670 4.350 -0.000 0.000 0.264 289 E C 1.234 177.883 176.600 0.083 0.000 1.024 289 E CA 0.522 56.961 56.400 0.064 0.000 0.903 289 E CB 1.676 31.412 29.700 0.060 0.000 0.963 289 E HN 0.963 nan 8.360 nan 0.000 0.432 290 A N 4.108 126.968 122.820 0.067 0.000 1.933 290 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 290 A C 1.483 179.116 177.584 0.081 0.000 1.175 290 A CA 1.513 53.589 52.037 0.066 0.000 0.628 290 A CB -0.139 18.887 19.000 0.043 0.000 0.814 290 A HN 0.523 nan 8.150 nan 0.000 0.444 291 D N -0.329 120.120 120.400 0.081 0.000 2.117 291 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 291 D C 1.948 178.317 176.300 0.116 0.000 0.987 291 D CA 1.938 55.993 54.000 0.091 0.000 0.829 291 D CB -0.721 40.135 40.800 0.093 0.000 0.961 291 D HN 0.414 nan 8.370 nan 0.000 0.460 292 T N 1.445 116.080 114.554 0.135 0.000 2.788 292 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 292 T C 1.957 176.826 174.700 0.283 0.000 1.044 292 T CA 0.409 62.623 62.100 0.189 0.000 1.139 292 T CB -0.252 68.730 68.868 0.190 0.000 0.867 292 T HN 0.018 nan 8.240 nan 0.000 0.454 293 L N 1.962 123.333 121.223 0.247 0.000 2.005 293 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 293 L C 2.594 179.590 176.870 0.209 0.000 1.072 293 L CA 2.157 57.154 54.840 0.262 0.000 0.744 293 L CB -0.842 41.310 42.059 0.155 0.000 0.895 293 L HN 0.331 nan 8.230 nan 0.000 0.433 294 S N -2.014 113.768 115.700 0.137 0.000 2.436 294 S HA -0.065 4.405 4.470 -0.000 0.000 0.228 294 S C 1.705 176.366 174.600 0.102 0.000 1.014 294 S CA 0.887 59.148 58.200 0.102 0.000 0.950 294 S CB -0.410 62.827 63.200 0.062 0.000 0.784 294 S HN 0.617 nan 8.310 nan 0.000 0.504 295 E N 0.218 120.481 120.200 0.106 0.000 2.364 295 E HA 0.166 4.515 4.350 -0.000 0.000 0.196 295 E C 1.495 178.148 176.600 0.087 0.000 0.990 295 E CA 0.379 56.825 56.400 0.077 0.000 0.886 295 E CB 0.416 30.150 29.700 0.056 0.000 0.866 295 E HN 0.400 nan 8.360 nan 0.000 0.493 296 V N -0.542 119.442 119.914 0.117 0.000 2.806 296 V HA -0.034 4.086 4.120 -0.000 0.000 0.239 296 V C 1.246 177.316 176.094 -0.039 0.000 1.113 296 V CA 0.874 63.184 62.300 0.016 0.000 1.137 296 V CB -0.170 31.622 31.823 -0.053 0.000 0.865 296 V HN 0.171 nan 8.190 nan 0.000 0.482 297 Y N 0.625 121.028 120.300 0.171 0.000 2.343 297 Y HA 0.113 4.663 4.550 -0.000 0.000 0.294 297 Y C 2.532 178.514 175.900 0.137 0.000 1.122 297 Y CA 0.745 58.944 58.100 0.165 0.000 1.173 297 Y CB -0.061 38.500 38.460 0.168 0.000 1.077 297 Y HN 0.178 nan 8.280 nan 0.000 0.542 298 E N 0.360 120.718 120.200 0.264 0.000 2.085 298 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 298 E C -0.770 175.934 176.600 0.174 0.000 0.994 298 E CA 1.438 57.939 56.400 0.168 0.000 0.801 298 E CB -1.237 28.534 29.700 0.117 0.000 0.743 298 E HN 0.377 nan 8.360 nan 0.000 0.453 299 P HA -0.230 nan 4.420 nan 0.000 0.216 299 P C 1.198 178.717 177.300 0.364 0.000 1.167 299 P CA 1.318 64.611 63.100 0.323 0.000 0.914 299 P CB -0.165 31.775 31.700 0.401 0.000 0.793 300 Y N 0.010 120.416 120.300 0.178 0.000 2.224 300 Y HA -0.145 4.404 4.550 -0.000 0.000 0.289 300 Y C 2.086 177.962 175.900 -0.040 0.000 1.146 300 Y CA 1.329 59.282 58.100 -0.246 0.000 1.182 300 Y CB -1.094 37.132 38.460 -0.391 0.000 0.983 300 Y HN -0.202 nan 8.280 nan 0.000 0.524 301 L N -0.780 120.430 121.223 -0.022 0.000 2.083 301 L HA -0.254 4.086 4.340 -0.000 0.000 0.209 301 L C 2.355 179.214 176.870 -0.018 0.000 1.083 301 L CA 1.223 56.073 54.840 0.017 0.000 0.752 301 L CB -0.657 41.448 42.059 0.076 0.000 0.899 301 L HN 0.266 nan 8.230 nan 0.000 0.433 302 L N -0.817 120.396 121.223 -0.017 0.000 2.044 302 L HA -0.209 4.130 4.340 -0.000 0.000 0.205 302 L C 2.693 179.515 176.870 -0.081 0.000 1.075 302 L CA 1.075 55.904 54.840 -0.020 0.000 0.747 302 L CB -0.447 41.631 42.059 0.031 0.000 0.903 302 L HN 0.240 nan 8.230 nan 0.000 0.435 303 Q N 0.499 120.239 119.800 -0.100 0.000 2.096 303 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 303 Q C 1.978 177.807 176.000 -0.285 0.000 0.982 303 Q CA 2.015 57.743 55.803 -0.125 0.000 0.850 303 Q CB -0.187 28.528 28.738 -0.039 0.000 0.901 303 Q HN 0.448 nan 8.270 nan 0.000 0.422 304 A N -0.827 121.679 122.820 -0.524 0.000 2.235 304 A HA 0.345 4.665 4.320 -0.000 0.000 0.208 304 A C 1.394 178.645 177.584 -0.555 0.000 1.172 304 A CA 0.703 52.422 52.037 -0.530 0.000 0.786 304 A CB -0.798 17.830 19.000 -0.619 0.000 0.804 304 A HN 0.721 nan 8.150 nan 0.000 0.479 305 G N -1.995 106.579 108.800 -0.377 0.000 2.176 305 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.252 305 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.252 305 G C 0.358 175.009 174.900 -0.415 0.000 1.024 305 G CA 0.559 45.447 45.100 -0.355 0.000 0.755 305 G HN 0.487 nan 8.290 nan 0.000 0.507 306 F N -1.331 118.542 119.950 -0.128 0.000 2.656 306 F HA 0.557 5.084 4.527 -0.000 0.000 0.291 306 F C 1.265 177.018 175.800 -0.078 0.000 1.122 306 F CA 0.129 58.073 58.000 -0.094 0.000 1.427 306 F CB 0.367 39.304 39.000 -0.105 0.000 1.125 306 F HN 0.266 nan 8.300 nan 0.000 0.583 307 L N -0.520 120.753 121.223 0.083 0.000 2.350 307 L HA 0.853 5.193 4.340 -0.000 0.000 0.260 307 L C -0.953 175.919 176.870 0.004 0.000 1.015 307 L CA -0.828 54.032 54.840 0.033 0.000 0.821 307 L CB 1.962 44.038 42.059 0.029 0.000 1.370 307 L HN -0.128 nan 8.230 nan 0.000 0.416 308 A N 2.707 125.528 122.820 0.001 0.000 2.549 308 A HA 0.829 5.148 4.320 -0.000 0.000 0.297 308 A C -1.254 176.328 177.584 -0.004 0.000 1.061 308 A CA -0.717 51.318 52.037 -0.004 0.000 0.690 308 A CB 1.501 20.498 19.000 -0.005 0.000 1.287 308 A HN 0.645 nan 8.150 nan 0.000 0.402 309 R N 0.598 121.096 120.500 -0.004 0.000 2.460 309 R HA 0.686 5.026 4.340 -0.000 0.000 0.303 309 R C -0.227 176.069 176.300 -0.006 0.000 0.968 309 R CA -0.120 55.976 56.100 -0.006 0.000 0.889 309 R CB 1.901 32.199 30.300 -0.003 0.000 1.123 309 R HN 0.906 nan 8.270 nan 0.000 0.455 310 T N -1.046 113.502 114.554 -0.008 0.000 2.887 310 T HA 0.371 4.721 4.350 -0.000 0.000 0.292 310 T C -2.124 172.571 174.700 -0.008 0.000 1.087 310 T CA -1.937 60.159 62.100 -0.006 0.000 1.009 310 T CB 2.055 70.920 68.868 -0.004 0.000 1.203 310 T HN 0.178 nan 8.240 nan 0.000 0.518 311 P HA 0.065 nan 4.420 nan 0.000 0.219 311 P C 1.118 178.413 177.300 -0.008 0.000 1.146 311 P CA 0.778 63.874 63.100 -0.006 0.000 0.808 311 P CB 0.092 31.790 31.700 -0.003 0.000 0.779 312 R N -1.474 119.021 120.500 -0.008 0.000 2.297 312 R HA 0.386 4.726 4.340 -0.000 0.000 0.197 312 R C 1.009 177.297 176.300 -0.021 0.000 0.943 312 R CA 0.451 56.545 56.100 -0.010 0.000 1.038 312 R CB 0.093 30.392 30.300 -0.003 0.000 0.957 312 R HN 0.193 nan 8.270 nan 0.000 0.484 313 G N 0.564 109.349 108.800 -0.025 0.000 2.334 313 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.315 313 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.315 313 G C -1.528 173.347 174.900 -0.041 0.000 1.284 313 G CA -1.217 43.857 45.100 -0.043 0.000 0.985 313 G HN 0.017 nan 8.290 nan 0.000 0.504 314 R N -0.459 120.005 120.500 -0.060 0.000 2.539 314 R HA 0.721 5.061 4.340 -0.000 0.000 0.275 314 R C 0.680 176.955 176.300 -0.042 0.000 1.077 314 R CA 0.174 56.244 56.100 -0.049 0.000 1.097 314 R CB 0.638 30.900 30.300 -0.063 0.000 1.018 314 R HN 0.892 nan 8.270 nan 0.000 0.483 315 I N -1.688 118.871 120.570 -0.019 0.000 2.865 315 I HA 0.622 4.792 4.170 -0.000 0.000 0.302 315 I C -0.430 175.691 176.117 0.006 0.000 1.140 315 I CA -1.587 59.715 61.300 0.003 0.000 1.021 315 I CB 2.209 40.224 38.000 0.025 0.000 1.233 315 I HN 0.317 nan 8.210 nan 0.000 0.427 316 V N 0.684 120.606 119.914 0.013 0.000 2.743 316 V HA 0.734 4.853 4.120 -0.000 0.000 0.301 316 V C 0.592 176.739 176.094 0.088 0.000 1.057 316 V CA 0.033 62.330 62.300 -0.004 0.000 1.006 316 V CB 1.029 32.755 31.823 -0.163 0.000 1.024 316 V HN 1.006 nan 8.190 nan 0.000 0.473 317 T N -0.805 113.802 114.554 0.089 0.000 2.897 317 T HA 0.379 4.728 4.350 -0.000 0.000 0.278 317 T C 0.846 175.679 174.700 0.223 0.000 0.981 317 T CA 0.294 62.462 62.100 0.113 0.000 0.973 317 T CB 1.499 70.383 68.868 0.027 0.000 1.092 317 T HN 0.893 nan 8.240 nan 0.000 0.543 318 E N 0.037 120.339 120.200 0.171 0.000 2.153 318 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 318 E C 2.041 178.756 176.600 0.190 0.000 0.988 318 E CA 0.978 57.495 56.400 0.194 0.000 0.811 318 E CB -0.070 29.675 29.700 0.075 0.000 0.746 318 E HN 0.720 nan 8.360 nan 0.000 0.466 319 K N 0.075 120.532 120.400 0.094 0.000 2.097 319 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 319 K C 1.964 178.702 176.600 0.230 0.000 1.049 319 K CA 1.133 57.455 56.287 0.057 0.000 0.933 319 K CB -0.136 32.254 32.500 -0.184 0.000 0.717 319 K HN 0.151 nan 8.250 nan 0.000 0.442 320 A N 0.451 123.429 122.820 0.264 0.000 1.858 320 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 320 A C 1.936 179.638 177.584 0.197 0.000 1.190 320 A CA 1.355 53.582 52.037 0.316 0.000 0.617 320 A CB -0.982 18.083 19.000 0.108 0.000 0.827 320 A HN 0.418 nan 8.150 nan 0.000 0.443 321 Y N 0.423 120.807 120.300 0.141 0.000 2.081 321 Y HA -0.256 4.294 4.550 -0.000 0.000 0.280 321 Y C 2.536 178.553 175.900 0.196 0.000 1.163 321 Y CA 2.183 60.371 58.100 0.147 0.000 1.135 321 Y CB -0.217 38.306 38.460 0.106 0.000 0.970 321 Y HN 0.248 nan 8.280 nan 0.000 0.498 322 K N -1.091 119.510 120.400 0.334 0.000 2.026 322 K HA -0.263 4.056 4.320 -0.000 0.000 0.208 322 K C 1.967 178.706 176.600 0.233 0.000 1.048 322 K CA 1.828 58.258 56.287 0.237 0.000 0.929 322 K CB -0.464 32.145 32.500 0.182 0.000 0.713 322 K HN 0.365 nan 8.250 nan 0.000 0.439 323 H N 1.045 120.233 119.070 0.197 0.000 2.352 323 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 323 H C 1.410 176.827 175.328 0.148 0.000 1.097 323 H CA 1.457 57.618 56.048 0.189 0.000 1.311 323 H CB -0.092 29.853 29.762 0.305 0.000 1.377 323 H HN 0.046 nan 8.280 nan 0.000 0.504 324 L N 0.387 121.627 121.223 0.028 0.000 2.612 324 L HA 0.091 4.431 4.340 -0.000 0.000 0.230 324 L C 0.351 177.279 176.870 0.098 0.000 1.140 324 L CA 0.262 55.114 54.840 0.019 0.000 0.896 324 L CB -0.099 42.087 42.059 0.212 0.000 1.065 324 L HN 0.247 nan 8.230 nan 0.000 0.447 325 K N -0.604 119.848 120.400 0.086 0.000 3.096 325 K HA -0.226 4.093 4.320 -0.000 0.000 0.266 325 K C -0.882 175.728 176.600 0.017 0.000 1.043 325 K CA 0.626 56.935 56.287 0.036 0.000 0.758 325 K CB -1.866 30.599 32.500 -0.059 0.000 1.260 325 K HN 0.181 nan 8.250 nan 0.000 0.481 326 Y N 1.073 121.437 120.300 0.107 0.000 2.342 326 Y HA 0.174 4.724 4.550 -0.000 0.000 0.334 326 Y C 0.887 176.900 175.900 0.188 0.000 1.067 326 Y CA -0.905 57.295 58.100 0.166 0.000 1.128 326 Y CB 1.255 39.872 38.460 0.263 0.000 1.200 326 Y HN 0.107 nan 8.280 nan 0.000 0.464 327 E N 2.012 122.356 120.200 0.240 0.000 2.480 327 E HA 0.124 4.474 4.350 -0.000 0.000 0.258 327 E C -0.988 175.644 176.600 0.054 0.000 0.984 327 E CA -0.230 56.242 56.400 0.120 0.000 0.930 327 E CB 0.490 30.230 29.700 0.066 0.000 0.936 327 E HN 0.424 nan 8.360 nan 0.000 0.466 328 V N 8.467 128.354 119.914 -0.046 0.000 2.425 328 V HA 0.077 4.197 4.120 -0.000 0.000 0.276 328 V C -1.147 174.804 176.094 -0.238 0.000 1.017 328 V CA -0.989 61.158 62.300 -0.254 0.000 1.062 328 V CB -0.260 31.477 31.823 -0.144 0.000 0.997 328 V HN 0.815 nan 8.190 nan 0.000 0.476 329 P HA 0.000 nan 4.420 nan 0.000 0.216 329 P CA 0.000 62.987 63.100 -0.189 0.000 0.800 329 P CB 0.000 31.590 31.700 -0.184 0.000 0.726