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 3lwo_1_A DATA FIRST_RESID 11 DATA SEQUENCE RILPADIKRE VLIKDENAET NPDWGFPPEK RPIEMHIQFG VINLDKPPGP DATA SEQUENCE TSHEVVAWIK KILNLEKAGH GGTLDPKVSG VLPVALEKAT RVVQALLPAG DATA SEQUENCE KEYVALMHLH GDVPEDKIIQ VMKEFEGEII QRXXXXXXXX XXLRTRKVYY DATA SEQUENCE IEVLEIEGRD VLFRVGVEAG TYIRSLIHHI GLALGVGAHM SELRRTRSGP DATA SEQUENCE FKEDETLITL HDLVDYYYFW KEDGIEEYFR KAIQPMEKAV EHLPKVWIKD DATA SEQUENCE SAVAAVTHGA DLAVPGIAKL HAGIKRGDLV AIMTLKDELV ALGKAMMTSQ DATA SEQUENCE EMLEKTKGIA VDVEKVFMPR DWYPKLW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 175.947 176.300 -0.588 0.000 0.893 11 R CA 0.000 55.507 56.100 -0.988 0.000 0.921 11 R CB 0.000 29.931 30.300 -0.614 0.000 0.687 12 I N 1.852 122.252 120.570 -0.283 0.000 2.411 12 I HA 0.394 4.563 4.170 -0.001 0.000 0.284 12 I C -0.539 175.570 176.117 -0.014 0.000 1.012 12 I CA -1.342 59.901 61.300 -0.094 0.000 1.119 12 I CB 1.421 39.383 38.000 -0.062 0.000 1.261 12 I HN 0.115 nan 8.210 nan 0.000 0.448 13 L N 9.430 130.620 121.223 -0.056 0.000 2.399 13 L HA 0.437 4.777 4.340 -0.001 0.000 0.266 13 L C -1.161 175.560 176.870 -0.248 0.000 1.114 13 L CA -1.841 52.841 54.840 -0.263 0.000 0.804 13 L CB 0.269 42.231 42.059 -0.162 0.000 1.146 13 L HN 0.248 nan 8.230 nan 0.000 0.451 14 P HA -0.222 nan 4.420 nan 0.000 0.216 14 P C 1.348 178.595 177.300 -0.087 0.000 1.154 14 P CA 1.974 64.976 63.100 -0.164 0.000 0.865 14 P CB 0.195 31.813 31.700 -0.137 0.000 0.789 15 A N -0.297 122.476 122.820 -0.077 0.000 2.042 15 A HA -0.268 4.052 4.320 -0.001 0.000 0.222 15 A C 1.918 179.485 177.584 -0.028 0.000 1.167 15 A CA 2.268 54.296 52.037 -0.015 0.000 0.649 15 A CB -1.283 17.683 19.000 -0.056 0.000 0.809 15 A HN 0.151 nan 8.150 nan 0.000 0.457 16 D N -0.465 119.900 120.400 -0.059 0.000 2.333 16 D HA 0.072 4.712 4.640 -0.001 0.000 0.208 16 D C 1.141 177.409 176.300 -0.053 0.000 0.984 16 D CA 0.305 54.272 54.000 -0.055 0.000 0.873 16 D CB -0.392 40.370 40.800 -0.063 0.000 0.935 16 D HN 0.746 nan 8.370 nan 0.000 0.521 17 I N -0.418 120.118 120.570 -0.056 0.000 2.948 17 I HA -0.066 4.104 4.170 -0.001 0.000 0.303 17 I C -0.142 175.936 176.117 -0.065 0.000 1.224 17 I CA 0.043 61.311 61.300 -0.054 0.000 1.442 17 I CB 0.421 38.390 38.000 -0.050 0.000 1.328 17 I HN -0.348 nan 8.210 nan 0.000 0.578 18 K N 6.530 126.897 120.400 -0.055 0.000 2.276 18 K HA 0.454 4.773 4.320 -0.001 0.000 0.283 18 K C -0.710 175.843 176.600 -0.078 0.000 1.044 18 K CA -0.416 55.836 56.287 -0.058 0.000 0.944 18 K CB 0.975 33.454 32.500 -0.034 0.000 1.012 18 K HN 0.603 nan 8.250 nan 0.000 0.472 19 R N 2.317 122.743 120.500 -0.123 0.000 2.480 19 R HA 0.182 4.522 4.340 -0.001 0.000 0.306 19 R C -0.577 175.714 176.300 -0.015 0.000 0.958 19 R CA -0.811 55.191 56.100 -0.164 0.000 0.861 19 R CB 1.561 31.530 30.300 -0.551 0.000 1.171 19 R HN 0.498 nan 8.270 nan 0.000 0.445 20 E N 2.163 122.396 120.200 0.055 0.000 2.331 20 E HA 0.133 4.483 4.350 -0.001 0.000 0.272 20 E C -0.354 176.370 176.600 0.207 0.000 1.036 20 E CA -0.414 56.047 56.400 0.102 0.000 0.864 20 E CB 2.003 31.738 29.700 0.058 0.000 1.035 20 E HN 0.173 nan 8.360 nan 0.000 0.408 21 V N 4.783 124.794 119.914 0.162 0.000 2.348 21 V HA 0.182 4.302 4.120 -0.001 0.000 0.270 21 V C 0.298 176.404 176.094 0.019 0.000 1.037 21 V CA -0.375 61.987 62.300 0.104 0.000 0.872 21 V CB 0.320 32.095 31.823 -0.080 0.000 1.002 21 V HN 0.410 nan 8.190 nan 0.000 0.464 22 L N 5.764 127.015 121.223 0.047 0.000 2.357 22 L HA 0.556 4.896 4.340 -0.001 0.000 0.273 22 L C -0.181 176.685 176.870 -0.006 0.000 1.080 22 L CA -0.432 54.422 54.840 0.023 0.000 0.803 22 L CB 1.104 43.192 42.059 0.048 0.000 1.174 22 L HN 0.358 nan 8.230 nan 0.000 0.443 23 I N 2.057 122.617 120.570 -0.017 0.000 2.412 23 I HA 0.219 4.389 4.170 -0.001 0.000 0.296 23 I C 0.564 176.680 176.117 -0.002 0.000 0.987 23 I CA -0.189 61.094 61.300 -0.027 0.000 1.180 23 I CB 1.979 39.953 38.000 -0.043 0.000 1.340 23 I HN 0.785 nan 8.210 nan 0.000 0.455 24 K N 2.577 122.982 120.400 0.008 0.000 2.306 24 K HA 0.073 4.393 4.320 -0.001 0.000 0.200 24 K C -0.110 176.498 176.600 0.013 0.000 1.083 24 K CA 0.445 56.743 56.287 0.017 0.000 0.959 24 K CB 0.693 33.212 32.500 0.032 0.000 0.994 24 K HN 0.538 nan 8.250 nan 0.000 0.492 25 D N 0.985 121.392 120.400 0.011 0.000 2.421 25 D HA 0.085 4.725 4.640 -0.001 0.000 0.254 25 D C -0.214 176.086 176.300 -0.000 0.000 1.238 25 D CA -0.026 53.980 54.000 0.011 0.000 0.919 25 D CB 1.656 42.470 40.800 0.023 0.000 1.152 25 D HN 0.011 nan 8.370 nan 0.000 0.552 26 E N 1.628 121.824 120.200 -0.007 0.000 2.153 26 E HA -0.124 4.225 4.350 -0.001 0.000 0.194 26 E C 1.435 178.028 176.600 -0.013 0.000 0.988 26 E CA 1.004 57.394 56.400 -0.017 0.000 0.811 26 E CB 0.045 29.735 29.700 -0.016 0.000 0.746 26 E HN 0.472 nan 8.360 nan 0.000 0.466 27 N N 1.116 119.815 118.700 -0.002 0.000 2.106 27 N HA -0.058 4.682 4.740 -0.001 0.000 0.188 27 N C 0.573 176.088 175.510 0.008 0.000 1.029 27 N CA 0.823 53.874 53.050 0.002 0.000 0.848 27 N CB -0.348 38.144 38.487 0.009 0.000 1.007 27 N HN 0.154 nan 8.380 nan 0.000 0.423 28 A N 2.146 124.977 122.820 0.018 0.000 2.602 28 A HA -0.139 4.181 4.320 -0.001 0.000 0.257 28 A C 0.038 177.638 177.584 0.026 0.000 0.973 28 A CA 1.012 53.069 52.037 0.034 0.000 0.862 28 A CB -0.263 18.763 19.000 0.043 0.000 0.855 28 A HN 0.380 nan 8.150 nan 0.000 0.492 29 E N 1.206 121.428 120.200 0.037 0.000 2.312 29 E HA 0.610 4.960 4.350 -0.001 0.000 0.267 29 E C -0.686 175.945 176.600 0.053 0.000 0.894 29 E CA -0.872 55.542 56.400 0.024 0.000 0.773 29 E CB 1.801 31.500 29.700 -0.002 0.000 1.241 29 E HN 0.466 nan 8.360 nan 0.000 0.432 30 T N 0.778 115.358 114.554 0.044 0.000 2.797 30 T HA 0.186 4.535 4.350 -0.001 0.000 0.279 30 T C -0.615 174.062 174.700 -0.037 0.000 0.991 30 T CA -0.707 61.442 62.100 0.082 0.000 0.979 30 T CB 0.533 69.488 68.868 0.145 0.000 0.943 30 T HN 0.523 nan 8.240 nan 0.000 0.444 31 N N 4.993 123.610 118.700 -0.139 0.000 2.411 31 N HA 0.193 4.933 4.740 -0.001 0.000 0.259 31 N C -1.802 173.454 175.510 -0.423 0.000 1.103 31 N CA -1.886 50.891 53.050 -0.454 0.000 0.954 31 N CB 1.268 39.088 38.487 -1.113 0.000 1.085 31 N HN 0.352 nan 8.380 nan 0.000 0.485 32 P HA -0.013 nan 4.420 nan 0.000 0.234 32 P C -0.087 177.014 177.300 -0.331 0.000 1.167 32 P CA 0.799 63.742 63.100 -0.263 0.000 0.763 32 P CB 0.319 31.900 31.700 -0.199 0.000 0.835 33 D N -2.220 117.898 120.400 -0.471 0.000 2.234 33 D HA -0.060 4.579 4.640 -0.001 0.000 0.205 33 D C 0.210 176.319 176.300 -0.319 0.000 0.962 33 D CA 0.778 54.533 54.000 -0.409 0.000 0.855 33 D CB -0.082 40.453 40.800 -0.441 0.000 0.951 33 D HN 0.132 nan 8.370 nan 0.000 0.500 34 W N 0.951 122.003 121.300 -0.414 0.000 2.496 34 W HA 0.574 5.234 4.660 -0.000 0.000 0.327 34 W C 1.027 177.061 176.519 -0.809 0.000 1.086 34 W CA -1.027 55.913 57.345 -0.676 0.000 1.222 34 W CB 0.140 29.089 29.460 -0.852 0.000 1.304 34 W HN 0.068 nan 8.180 nan 0.000 0.547 35 G N 1.559 109.976 108.800 -0.639 0.000 2.828 35 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.463 35 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.463 35 G C -1.640 172.725 174.900 -0.891 0.000 1.394 35 G CA -0.969 43.897 45.100 -0.390 0.000 0.862 35 G HN 0.346 nan 8.290 nan 0.000 0.540 36 F N 0.385 120.075 119.950 -0.433 0.000 2.810 36 F HA 0.469 4.995 4.527 -0.001 0.000 0.373 36 F C -2.065 173.641 175.800 -0.157 0.000 1.174 36 F CA -1.597 56.153 58.000 -0.415 0.000 1.141 36 F CB 2.247 40.804 39.000 -0.738 0.000 1.420 36 F HN 0.231 nan 8.300 nan 0.000 0.518 37 P HA 0.001 nan 4.420 nan 0.000 0.265 37 P C -1.910 175.449 177.300 0.097 0.000 1.187 37 P CA -0.668 62.488 63.100 0.093 0.000 0.766 37 P CB 0.504 32.233 31.700 0.049 0.000 0.820 38 P HA -0.193 nan 4.420 nan 0.000 0.216 38 P C 0.479 177.806 177.300 0.046 0.000 1.154 38 P CA 1.669 64.845 63.100 0.126 0.000 0.865 38 P CB -0.031 31.748 31.700 0.132 0.000 0.789 39 E N -0.751 119.457 120.200 0.013 0.000 2.368 39 E HA 0.106 4.456 4.350 -0.001 0.000 0.283 39 E C 0.557 177.142 176.600 -0.026 0.000 1.476 39 E CA 0.190 56.566 56.400 -0.042 0.000 1.786 39 E CB -0.300 29.378 29.700 -0.036 0.000 1.518 39 E HN 0.275 nan 8.360 nan 0.000 0.456 40 K N 0.444 120.844 120.400 -0.001 0.000 2.612 40 K HA 0.141 4.461 4.320 -0.001 0.000 0.177 40 K C -0.214 176.438 176.600 0.086 0.000 1.333 40 K CA -0.083 56.220 56.287 0.026 0.000 1.120 40 K CB 0.717 33.229 32.500 0.019 0.000 1.121 40 K HN -0.043 nan 8.250 nan 0.000 0.556 41 R N 1.849 122.374 120.500 0.042 0.000 2.295 41 R HA 0.322 4.661 4.340 -0.001 0.000 0.324 41 R C -2.670 173.632 176.300 0.003 0.000 0.968 41 R CA -1.989 54.126 56.100 0.025 0.000 0.837 41 R CB 1.077 31.419 30.300 0.069 0.000 1.133 41 R HN -0.061 nan 8.270 nan 0.000 0.450 42 P HA -0.117 nan 4.420 nan 0.000 0.261 42 P C 0.860 178.185 177.300 0.041 0.000 1.173 42 P CA 0.085 63.193 63.100 0.013 0.000 0.760 42 P CB 0.383 32.089 31.700 0.011 0.000 0.783 43 I N 3.931 124.503 120.570 0.003 0.000 2.191 43 I HA -0.360 3.809 4.170 -0.001 0.000 0.248 43 I C 1.699 177.847 176.117 0.052 0.000 1.061 43 I CA 2.008 63.284 61.300 -0.039 0.000 1.329 43 I CB -0.463 37.350 38.000 -0.311 0.000 1.024 43 I HN 0.400 nan 8.210 nan 0.000 0.423 44 E N -0.331 119.934 120.200 0.109 0.000 2.051 44 E HA -0.264 4.086 4.350 -0.001 0.000 0.192 44 E C 2.252 178.947 176.600 0.158 0.000 0.991 44 E CA 1.994 58.497 56.400 0.172 0.000 0.799 44 E CB -0.495 29.319 29.700 0.190 0.000 0.748 44 E HN 0.648 nan 8.360 nan 0.000 0.449 45 M N -0.060 119.631 119.600 0.152 0.000 2.319 45 M HA -0.153 4.327 4.480 -0.001 0.000 0.265 45 M C 2.156 178.658 176.300 0.337 0.000 1.068 45 M CA 1.535 56.975 55.300 0.233 0.000 1.118 45 M CB -0.121 32.551 32.600 0.119 0.000 1.395 45 M HN 0.252 nan 8.290 nan 0.000 0.435 46 H N 0.637 119.790 119.070 0.137 0.000 2.387 46 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 46 H C 1.791 177.199 175.328 0.134 0.000 1.090 46 H CA 1.967 58.094 56.048 0.131 0.000 1.332 46 H CB 0.055 29.842 29.762 0.041 0.000 1.386 46 H HN 0.478 nan 8.280 nan 0.000 0.516 47 I N 0.778 121.376 120.570 0.047 0.000 2.193 47 I HA -0.253 3.917 4.170 -0.001 0.000 0.240 47 I C 2.624 178.721 176.117 -0.033 0.000 1.084 47 I CA 0.696 61.986 61.300 -0.016 0.000 1.365 47 I CB -0.373 37.702 38.000 0.125 0.000 1.064 47 I HN 0.248 nan 8.210 nan 0.000 0.410 48 Q N 0.570 120.354 119.800 -0.027 0.000 2.217 48 Q HA -0.182 4.158 4.340 -0.001 0.000 0.209 48 Q C 0.746 176.451 176.000 -0.491 0.000 0.988 48 Q CA 1.731 57.381 55.803 -0.256 0.000 0.878 48 Q CB -0.289 28.263 28.738 -0.311 0.000 0.909 48 Q HN 0.486 nan 8.270 nan 0.000 0.424 49 F N -0.295 119.692 119.950 0.062 0.000 2.893 49 F HA 0.459 4.985 4.527 -0.001 0.000 0.340 49 F C 0.795 176.586 175.800 -0.014 0.000 1.300 49 F CA -0.539 57.499 58.000 0.065 0.000 1.227 49 F CB 0.830 39.926 39.000 0.161 0.000 1.044 49 F HN -0.202 nan 8.300 nan 0.000 0.512 50 G N -0.061 108.740 108.800 0.002 0.000 2.537 50 G HA2 0.717 4.676 3.960 -0.001 0.000 0.308 50 G HA3 0.717 4.676 3.960 -0.001 0.000 0.308 50 G C -1.622 173.239 174.900 -0.065 0.000 1.237 50 G CA -0.837 44.194 45.100 -0.114 0.000 0.968 50 G HN -0.043 nan 8.290 nan 0.000 0.481 51 V N 0.792 120.673 119.914 -0.056 0.000 2.841 51 V HA 0.455 4.575 4.120 -0.001 0.000 0.310 51 V C -0.527 175.501 176.094 -0.110 0.000 1.090 51 V CA -0.601 61.669 62.300 -0.051 0.000 0.930 51 V CB 1.976 33.840 31.823 0.067 0.000 1.014 51 V HN 0.659 nan 8.190 nan 0.000 0.425 52 I N 3.077 123.535 120.570 -0.186 0.000 2.330 52 I HA 0.348 4.518 4.170 -0.001 0.000 0.289 52 I C 0.522 176.444 176.117 -0.325 0.000 1.001 52 I CA -0.092 61.087 61.300 -0.201 0.000 1.193 52 I CB 1.069 38.971 38.000 -0.164 0.000 1.345 52 I HN 0.675 nan 8.210 nan 0.000 0.461 53 N N 7.107 125.642 118.700 -0.275 0.000 2.739 53 N HA 0.179 4.919 4.740 -0.001 0.000 0.266 53 N C -0.752 174.651 175.510 -0.178 0.000 1.168 53 N CA -0.536 52.323 53.050 -0.318 0.000 1.055 53 N CB 0.427 38.883 38.487 -0.051 0.000 1.393 53 N HN 0.418 nan 8.380 nan 0.000 0.514 54 L N 2.408 123.511 121.223 -0.201 0.000 2.326 54 L HA 0.206 4.546 4.340 -0.001 0.000 0.278 54 L C -0.081 176.729 176.870 -0.100 0.000 1.092 54 L CA -0.188 54.574 54.840 -0.130 0.000 0.810 54 L CB 1.136 43.116 42.059 -0.131 0.000 1.153 54 L HN 0.311 nan 8.230 nan 0.000 0.439 55 D N 4.871 125.233 120.400 -0.064 0.000 2.500 55 D HA 0.062 4.702 4.640 -0.001 0.000 0.219 55 D C -0.158 176.118 176.300 -0.040 0.000 1.137 55 D CA -0.279 53.696 54.000 -0.042 0.000 0.946 55 D CB 0.221 41.012 40.800 -0.015 0.000 1.022 55 D HN 0.406 nan 8.370 nan 0.000 0.518 56 K N 4.261 124.622 120.400 -0.064 0.000 2.491 56 K HA 0.042 4.361 4.320 -0.001 0.000 0.279 56 K C -2.167 174.416 176.600 -0.030 0.000 1.026 56 K CA -0.841 55.404 56.287 -0.070 0.000 1.070 56 K CB 0.561 32.993 32.500 -0.113 0.000 0.887 56 K HN 0.258 nan 8.250 nan 0.000 0.481 57 P HA 0.197 nan 4.420 nan 0.000 0.274 57 P C -2.697 174.613 177.300 0.016 0.000 1.246 57 P CA -1.661 61.461 63.100 0.036 0.000 0.795 57 P CB 0.303 32.056 31.700 0.090 0.000 1.006 58 P HA 0.269 nan 4.420 nan 0.000 0.274 58 P C 0.871 178.190 177.300 0.032 0.000 1.231 58 P CA 0.625 63.734 63.100 0.015 0.000 0.790 58 P CB 0.360 32.071 31.700 0.018 0.000 0.951 59 G N 1.651 110.460 108.800 0.016 0.000 3.178 59 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.200 59 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.200 59 G C -2.376 172.536 174.900 0.020 0.000 1.831 59 G CA -0.492 44.629 45.100 0.035 0.000 1.470 59 G HN 0.515 nan 8.290 nan 0.000 0.591 60 P HA 0.423 nan 4.420 nan 0.000 0.272 60 P C 0.352 177.565 177.300 -0.146 0.000 1.230 60 P CA 0.699 63.766 63.100 -0.056 0.000 0.788 60 P CB 0.566 32.148 31.700 -0.197 0.000 0.949 61 T N -2.082 112.366 114.554 -0.176 0.000 2.910 61 T HA 0.141 4.490 4.350 -0.001 0.000 0.293 61 T C 1.178 175.689 174.700 -0.316 0.000 1.015 61 T CA -0.456 61.510 62.100 -0.223 0.000 1.094 61 T CB 0.180 68.939 68.868 -0.183 0.000 0.968 61 T HN 0.192 nan 8.240 nan 0.000 0.521 62 S N 1.023 116.493 115.700 -0.383 0.000 2.402 62 S HA -0.166 4.304 4.470 -0.001 0.000 0.233 62 S C 1.650 176.079 174.600 -0.285 0.000 1.030 62 S CA 1.430 59.344 58.200 -0.476 0.000 1.003 62 S CB -0.703 62.032 63.200 -0.776 0.000 0.813 62 S HN 0.883 nan 8.310 nan 0.000 0.477 63 H N 0.699 119.689 119.070 -0.133 0.000 2.357 63 H HA 0.014 4.569 4.556 -0.001 0.000 0.301 63 H C 2.359 177.581 175.328 -0.176 0.000 1.082 63 H CA 1.119 57.158 56.048 -0.015 0.000 1.342 63 H CB 0.026 29.796 29.762 0.014 0.000 1.389 63 H HN 0.437 nan 8.280 nan 0.000 0.511 64 E N 0.387 120.474 120.200 -0.188 0.000 2.077 64 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 64 E C 2.344 178.320 176.600 -1.040 0.000 0.989 64 E CA 0.960 57.081 56.400 -0.465 0.000 0.800 64 E CB 0.136 29.581 29.700 -0.425 0.000 0.746 64 E HN 0.175 nan 8.360 nan 0.000 0.452 65 V N 0.824 120.160 119.914 -0.963 0.000 2.231 65 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 65 V C 2.332 178.172 176.094 -0.424 0.000 1.054 65 V CA 1.705 63.470 62.300 -0.892 0.000 1.015 65 V CB -0.519 30.995 31.823 -0.515 0.000 0.638 65 V HN 0.162 nan 8.190 nan 0.000 0.444 66 V N 0.295 120.081 119.914 -0.215 0.000 2.568 66 V HA -0.243 3.877 4.120 -0.001 0.000 0.253 66 V C 2.602 178.659 176.094 -0.061 0.000 1.072 66 V CA 1.803 64.062 62.300 -0.068 0.000 1.084 66 V CB -1.251 30.605 31.823 0.055 0.000 0.676 66 V HN 0.569 nan 8.190 nan 0.000 0.469 67 A N -0.645 122.109 122.820 -0.110 0.000 1.930 67 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 67 A C 1.895 179.557 177.584 0.131 0.000 1.175 67 A CA 1.431 53.460 52.037 -0.013 0.000 0.627 67 A CB -0.571 18.423 19.000 -0.011 0.000 0.815 67 A HN 0.649 nan 8.150 nan 0.000 0.443 68 W N 0.084 121.371 121.300 -0.022 0.000 2.425 68 W HA 0.010 4.671 4.660 0.000 0.000 0.277 68 W C 1.881 178.361 176.519 -0.065 0.000 1.231 68 W CA 0.121 57.442 57.345 -0.040 0.000 1.248 68 W CB -1.018 28.413 29.460 -0.049 0.000 1.117 68 W HN 0.302 nan 8.180 nan 0.000 0.568 69 I N 0.303 120.954 120.570 0.135 0.000 2.333 69 I HA -0.218 3.952 4.170 -0.001 0.000 0.246 69 I C 2.239 178.344 176.117 -0.020 0.000 1.106 69 I CA 1.142 62.456 61.300 0.022 0.000 1.411 69 I CB -0.583 37.408 38.000 -0.015 0.000 1.082 69 I HN -0.148 nan 8.210 nan 0.000 0.420 70 K N 1.305 121.706 120.400 0.001 0.000 2.147 70 K HA -0.212 4.108 4.320 -0.001 0.000 0.205 70 K C 2.090 178.686 176.600 -0.006 0.000 1.049 70 K CA 1.428 57.709 56.287 -0.010 0.000 0.936 70 K CB -0.097 32.401 32.500 -0.003 0.000 0.722 70 K HN 0.246 nan 8.250 nan 0.000 0.446 71 K N 0.920 121.333 120.400 0.022 0.000 2.262 71 K HA 0.042 4.362 4.320 -0.001 0.000 0.200 71 K C 1.600 178.199 176.600 -0.002 0.000 1.049 71 K CA 0.859 57.162 56.287 0.027 0.000 0.979 71 K CB 0.129 32.666 32.500 0.062 0.000 0.773 71 K HN 0.011 nan 8.250 nan 0.000 0.474 72 I N 0.402 120.945 120.570 -0.044 0.000 2.703 72 I HA -0.019 4.151 4.170 -0.001 0.000 0.259 72 I C 1.387 177.272 176.117 -0.387 0.000 1.151 72 I CA 0.365 61.592 61.300 -0.122 0.000 1.470 72 I CB 0.156 38.085 38.000 -0.118 0.000 1.112 72 I HN 0.116 nan 8.210 nan 0.000 0.437 73 L N 0.158 121.129 121.223 -0.420 0.000 2.592 73 L HA 0.128 4.468 4.340 -0.001 0.000 0.227 73 L C 0.096 176.842 176.870 -0.207 0.000 1.127 73 L CA 0.332 54.787 54.840 -0.643 0.000 0.884 73 L CB -0.764 41.094 42.059 -0.335 0.000 1.065 73 L HN 0.376 nan 8.230 nan 0.000 0.457 74 N N 1.610 120.258 118.700 -0.087 0.000 2.641 74 N HA -0.169 4.571 4.740 -0.001 0.000 0.267 74 N C -0.597 174.925 175.510 0.019 0.000 1.087 74 N CA 0.666 53.720 53.050 0.008 0.000 0.731 74 N CB -0.933 37.593 38.487 0.065 0.000 0.886 74 N HN 0.288 nan 8.380 nan 0.000 0.547 75 L N 0.385 121.608 121.223 -0.001 0.000 2.319 75 L HA 0.358 4.698 4.340 -0.001 0.000 0.267 75 L C 1.333 178.201 176.870 -0.003 0.000 1.011 75 L CA -0.587 54.255 54.840 0.003 0.000 0.818 75 L CB 1.489 43.542 42.059 -0.010 0.000 1.316 75 L HN 0.067 nan 8.230 nan 0.000 0.432 76 E N -0.110 120.086 120.200 -0.008 0.000 2.511 76 E HA 0.213 4.562 4.350 -0.001 0.000 0.209 76 E C -0.453 176.133 176.600 -0.025 0.000 0.986 76 E CA 0.131 56.523 56.400 -0.013 0.000 0.974 76 E CB 0.975 30.669 29.700 -0.011 0.000 1.030 76 E HN 0.230 nan 8.360 nan 0.000 0.490 77 K N 0.365 120.747 120.400 -0.031 0.000 2.542 77 K HA 0.722 5.042 4.320 -0.001 0.000 0.259 77 K C -2.016 174.558 176.600 -0.043 0.000 0.932 77 K CA -0.691 55.571 56.287 -0.041 0.000 0.820 77 K CB 2.152 34.626 32.500 -0.044 0.000 1.345 77 K HN -0.020 nan 8.250 nan 0.000 0.432 78 A N 1.577 124.367 122.820 -0.050 0.000 2.534 78 A HA 0.574 4.894 4.320 -0.001 0.000 0.300 78 A C -1.174 176.368 177.584 -0.070 0.000 1.054 78 A CA -0.369 51.637 52.037 -0.051 0.000 0.858 78 A CB 1.378 20.354 19.000 -0.042 0.000 1.333 78 A HN 0.659 nan 8.150 nan 0.000 0.391 79 G N 1.748 110.502 108.800 -0.077 0.000 2.544 79 G HA2 0.606 4.565 3.960 -0.001 0.000 0.313 79 G HA3 0.606 4.565 3.960 -0.001 0.000 0.313 79 G C -0.543 174.293 174.900 -0.106 0.000 1.316 79 G CA -0.506 44.510 45.100 -0.140 0.000 0.944 79 G HN 1.402 nan 8.290 nan 0.000 0.489 80 H N 0.523 119.576 119.070 -0.029 0.000 2.505 80 H HA 0.721 5.276 4.556 -0.001 0.000 0.355 80 H C 0.985 176.306 175.328 -0.012 0.000 1.179 80 H CA -0.212 55.812 56.048 -0.040 0.000 1.343 80 H CB 0.953 30.687 29.762 -0.046 0.000 1.501 80 H HN 0.554 nan 8.280 nan 0.000 0.569 81 G N 0.504 109.413 108.800 0.182 0.000 2.608 81 G HA2 0.281 4.240 3.960 -0.001 0.000 0.212 81 G HA3 0.281 4.240 3.960 -0.001 0.000 0.212 81 G C 0.405 175.454 174.900 0.250 0.000 1.572 81 G CA -0.642 44.549 45.100 0.151 0.000 1.064 81 G HN 0.944 nan 8.290 nan 0.000 0.556 82 G N -0.224 108.665 108.800 0.148 0.000 2.138 82 G HA2 0.314 4.273 3.960 -0.001 0.000 0.256 82 G HA3 0.314 4.273 3.960 -0.001 0.000 0.256 82 G C 0.379 175.347 174.900 0.113 0.000 1.141 82 G CA 0.205 45.387 45.100 0.136 0.000 0.967 82 G HN 0.463 nan 8.290 nan 0.000 0.435 83 T N 4.500 119.132 114.554 0.130 0.000 2.751 83 T HA 0.067 4.417 4.350 -0.001 0.000 0.279 83 T C 1.055 175.713 174.700 -0.070 0.000 0.941 83 T CA 0.197 62.294 62.100 -0.004 0.000 1.192 83 T CB -0.031 68.854 68.868 0.027 0.000 0.883 83 T HN 0.272 nan 8.240 nan 0.000 0.534 84 L N 4.055 125.191 121.223 -0.145 0.000 2.410 84 L HA 0.156 4.496 4.340 -0.001 0.000 0.273 84 L C 0.907 177.696 176.870 -0.134 0.000 1.152 84 L CA -0.682 54.102 54.840 -0.093 0.000 0.855 84 L CB 0.333 42.337 42.059 -0.093 0.000 1.129 84 L HN 0.519 nan 8.230 nan 0.000 0.463 85 D N 4.529 124.876 120.400 -0.089 0.000 2.378 85 D HA 0.020 4.660 4.640 -0.001 0.000 0.238 85 D C -1.305 174.933 176.300 -0.103 0.000 1.180 85 D CA -1.329 52.609 54.000 -0.103 0.000 0.895 85 D CB 0.625 41.375 40.800 -0.085 0.000 1.192 85 D HN 0.267 nan 8.370 nan 0.000 0.438 86 P HA -0.180 nan 4.420 nan 0.000 0.215 86 P C 0.777 178.043 177.300 -0.058 0.000 1.163 86 P CA 1.863 64.912 63.100 -0.085 0.000 0.894 86 P CB 0.210 31.870 31.700 -0.066 0.000 0.791 87 K N -1.205 119.168 120.400 -0.045 0.000 2.486 87 K HA 0.064 4.383 4.320 -0.001 0.000 0.194 87 K C 0.266 176.853 176.600 -0.022 0.000 1.033 87 K CA 0.216 56.488 56.287 -0.026 0.000 1.004 87 K CB -0.135 32.353 32.500 -0.020 0.000 0.798 87 K HN 0.053 nan 8.250 nan 0.000 0.495 88 V N 1.791 121.686 119.914 -0.032 0.000 2.567 88 V HA 0.121 4.240 4.120 -0.001 0.000 0.289 88 V C 0.351 176.436 176.094 -0.015 0.000 1.049 88 V CA -0.730 61.560 62.300 -0.016 0.000 0.969 88 V CB 1.409 33.228 31.823 -0.008 0.000 0.995 88 V HN 0.207 nan 8.190 nan 0.000 0.471 89 S N 2.627 118.328 115.700 0.002 0.000 2.704 89 S HA 1.016 5.485 4.470 -0.001 0.000 0.305 89 S C 0.064 174.665 174.600 0.000 0.000 1.107 89 S CA 0.096 58.293 58.200 -0.004 0.000 0.993 89 S CB 1.941 65.142 63.200 0.003 0.000 1.110 89 S HN 2.126 nan 8.310 nan 0.000 0.534 90 G N -0.517 108.273 108.800 -0.016 0.000 2.352 90 G HA2 0.005 3.964 3.960 -0.001 0.000 0.324 90 G HA3 0.005 3.964 3.960 -0.001 0.000 0.324 90 G C -0.878 173.993 174.900 -0.049 0.000 1.249 90 G CA -0.506 44.579 45.100 -0.024 0.000 1.053 90 G HN 1.560 nan 8.290 nan 0.000 0.492 91 V N 0.709 120.588 119.914 -0.060 0.000 2.434 91 V HA 0.368 4.488 4.120 -0.001 0.000 0.281 91 V C 0.461 176.496 176.094 -0.098 0.000 1.005 91 V CA 0.766 63.021 62.300 -0.074 0.000 1.089 91 V CB 0.663 32.456 31.823 -0.051 0.000 0.978 91 V HN 0.988 nan 8.190 nan 0.000 0.474 92 L N 9.692 130.836 121.223 -0.131 0.000 2.388 92 L HA 0.604 4.944 4.340 -0.001 0.000 0.267 92 L C -2.582 174.167 176.870 -0.202 0.000 0.995 92 L CA -1.831 52.922 54.840 -0.146 0.000 0.864 92 L CB 1.900 43.860 42.059 -0.164 0.000 1.216 92 L HN 0.344 nan 8.230 nan 0.000 0.430 93 P HA 0.182 nan 4.420 nan 0.000 0.276 93 P C -1.050 176.112 177.300 -0.230 0.000 1.253 93 P CA -0.019 62.809 63.100 -0.452 0.000 0.766 93 P CB 1.065 32.475 31.700 -0.482 0.000 0.845 94 V N 3.822 123.596 119.914 -0.233 0.000 2.334 94 V HA 0.519 4.639 4.120 -0.001 0.000 0.281 94 V C 0.474 176.502 176.094 -0.110 0.000 1.016 94 V CA -0.858 61.376 62.300 -0.110 0.000 0.832 94 V CB 0.992 32.764 31.823 -0.086 0.000 0.999 94 V HN 0.591 nan 8.190 nan 0.000 0.439 95 A N 6.596 129.377 122.820 -0.064 0.000 2.363 95 A HA 0.759 5.078 4.320 -0.001 0.000 0.270 95 A C -0.403 177.158 177.584 -0.039 0.000 1.121 95 A CA -0.276 51.739 52.037 -0.036 0.000 0.800 95 A CB 0.307 19.308 19.000 0.002 0.000 1.052 95 A HN 0.807 nan 8.150 nan 0.000 0.493 96 L N 2.577 123.775 121.223 -0.042 0.000 2.325 96 L HA 0.348 4.688 4.340 -0.001 0.000 0.278 96 L C 0.833 177.665 176.870 -0.063 0.000 1.023 96 L CA -0.718 54.090 54.840 -0.052 0.000 0.811 96 L CB 1.119 43.141 42.059 -0.062 0.000 1.249 96 L HN 0.964 nan 8.230 nan 0.000 0.431 97 E N 1.939 122.100 120.200 -0.065 0.000 3.428 97 E HA -0.369 3.981 4.350 -0.001 0.000 0.443 97 E C 1.049 177.584 176.600 -0.109 0.000 1.604 97 E CA 1.966 58.312 56.400 -0.090 0.000 1.328 97 E CB -0.519 29.110 29.700 -0.119 0.000 1.408 97 E HN 0.622 nan 8.360 nan 0.000 0.437 98 K N 0.830 121.098 120.400 -0.221 0.000 2.439 98 K HA 0.128 4.448 4.320 -0.001 0.000 0.197 98 K C 1.628 178.221 176.600 -0.012 0.000 1.041 98 K CA 0.784 56.934 56.287 -0.228 0.000 0.970 98 K CB 0.083 32.232 32.500 -0.585 0.000 0.773 98 K HN 0.373 nan 8.250 nan 0.000 0.479 99 A N 0.653 123.477 122.820 0.008 0.000 2.345 99 A HA 0.054 4.374 4.320 -0.001 0.000 0.225 99 A C 1.621 179.283 177.584 0.130 0.000 1.243 99 A CA 0.175 52.297 52.037 0.141 0.000 0.875 99 A CB -0.212 18.837 19.000 0.081 0.000 0.929 99 A HN 0.061 nan 8.150 nan 0.000 0.502 100 T N 0.617 115.226 114.554 0.092 0.000 2.699 100 T HA -0.184 4.166 4.350 -0.001 0.000 0.268 100 T C 1.788 176.557 174.700 0.114 0.000 1.036 100 T CA 1.756 63.891 62.100 0.059 0.000 1.147 100 T CB -0.246 68.629 68.868 0.012 0.000 0.862 100 T HN 0.604 nan 8.240 nan 0.000 0.446 101 R N 1.210 121.846 120.500 0.226 0.000 2.323 101 R HA 0.060 4.400 4.340 -0.001 0.000 0.198 101 R C 2.143 178.645 176.300 0.336 0.000 0.988 101 R CA 0.272 56.523 56.100 0.250 0.000 1.041 101 R CB -0.356 30.052 30.300 0.178 0.000 0.926 101 R HN 0.389 nan 8.270 nan 0.000 0.476 102 V N -1.048 118.998 119.914 0.221 0.000 2.809 102 V HA -0.137 3.982 4.120 -0.001 0.000 0.256 102 V C 2.336 178.486 176.094 0.093 0.000 1.080 102 V CA 1.052 63.382 62.300 0.049 0.000 1.102 102 V CB -0.831 30.907 31.823 -0.142 0.000 0.705 102 V HN 0.181 nan 8.190 nan 0.000 0.475 103 V N 0.880 120.850 119.914 0.094 0.000 2.764 103 V HA -0.338 3.781 4.120 -0.001 0.000 0.261 103 V C 2.435 178.587 176.094 0.096 0.000 1.108 103 V CA 2.341 64.693 62.300 0.087 0.000 1.129 103 V CB -1.632 30.221 31.823 0.050 0.000 0.701 103 V HN 0.810 nan 8.190 nan 0.000 0.495 104 Q N 1.100 120.963 119.800 0.104 0.000 2.435 104 Q HA 0.159 4.499 4.340 -0.001 0.000 0.207 104 Q C 1.925 177.987 176.000 0.103 0.000 0.956 104 Q CA 1.296 57.157 55.803 0.096 0.000 0.917 104 Q CB -0.253 28.543 28.738 0.096 0.000 0.997 104 Q HN 0.646 nan 8.270 nan 0.000 0.497 105 A N 0.085 122.978 122.820 0.121 0.000 2.147 105 A HA 0.127 4.447 4.320 -0.001 0.000 0.211 105 A C 1.582 179.324 177.584 0.263 0.000 1.160 105 A CA 0.175 52.303 52.037 0.153 0.000 0.781 105 A CB 0.170 19.235 19.000 0.108 0.000 0.842 105 A HN 0.289 nan 8.150 nan 0.000 0.475 106 L N -0.687 120.644 121.223 0.179 0.000 2.187 106 L HA 0.193 4.533 4.340 -0.001 0.000 0.197 106 L C 2.294 179.225 176.870 0.101 0.000 1.090 106 L CA 1.204 56.126 54.840 0.135 0.000 0.781 106 L CB -1.446 40.697 42.059 0.140 0.000 0.956 106 L HN 0.321 nan 8.230 nan 0.000 0.463 107 L N 0.154 121.434 121.223 0.095 0.000 2.113 107 L HA -0.284 4.056 4.340 -0.001 0.000 0.221 107 L C -0.348 176.570 176.870 0.079 0.000 1.084 107 L CA 1.769 56.659 54.840 0.083 0.000 0.787 107 L CB -2.017 40.087 42.059 0.076 0.000 0.893 107 L HN 0.292 nan 8.230 nan 0.000 0.440 108 P HA -0.004 nan 4.420 nan 0.000 0.222 108 P C 0.409 177.762 177.300 0.089 0.000 1.153 108 P CA 0.943 64.093 63.100 0.083 0.000 0.798 108 P CB 0.027 31.778 31.700 0.085 0.000 0.796 109 A N 0.524 123.396 122.820 0.087 0.000 2.425 109 A HA 0.461 4.781 4.320 -0.001 0.000 0.242 109 A C 1.051 178.659 177.584 0.041 0.000 1.077 109 A CA 0.148 52.217 52.037 0.054 0.000 0.781 109 A CB -0.585 18.384 19.000 -0.052 0.000 1.020 109 A HN 0.194 nan 8.150 nan 0.000 0.494 110 G N 1.138 109.957 108.800 0.031 0.000 2.559 110 G HA2 0.438 4.398 3.960 -0.001 0.000 0.235 110 G HA3 0.438 4.398 3.960 -0.001 0.000 0.235 110 G C -0.126 174.780 174.900 0.009 0.000 1.266 110 G CA -0.309 44.828 45.100 0.061 0.000 0.847 110 G HN 0.710 nan 8.290 nan 0.000 0.583 111 K N 0.590 121.006 120.400 0.026 0.000 2.340 111 K HA 0.513 4.832 4.320 -0.001 0.000 0.244 111 K C -0.691 175.819 176.600 -0.150 0.000 0.973 111 K CA -0.767 55.455 56.287 -0.109 0.000 0.828 111 K CB 2.860 35.273 32.500 -0.145 0.000 1.226 111 K HN 0.676 nan 8.250 nan 0.000 0.437 112 E N 1.146 121.156 120.200 -0.317 0.000 2.266 112 E HA 0.436 4.786 4.350 -0.001 0.000 0.268 112 E C -1.461 174.864 176.600 -0.459 0.000 0.879 112 E CA -0.585 55.682 56.400 -0.223 0.000 0.762 112 E CB 1.330 31.017 29.700 -0.021 0.000 1.199 112 E HN 0.435 nan 8.360 nan 0.000 0.422 113 Y N 0.519 120.791 120.300 -0.046 0.000 2.545 113 Y HA 0.440 4.989 4.550 -0.001 0.000 0.348 113 Y C -0.465 175.353 175.900 -0.136 0.000 1.002 113 Y CA -0.968 57.083 58.100 -0.082 0.000 1.039 113 Y CB 1.961 40.361 38.460 -0.101 0.000 1.271 113 Y HN 0.180 nan 8.280 nan 0.000 0.467 114 V N 1.922 121.841 119.914 0.009 0.000 2.435 114 V HA 0.871 4.991 4.120 -0.001 0.000 0.290 114 V C -0.238 175.726 176.094 -0.218 0.000 1.030 114 V CA -0.717 61.508 62.300 -0.126 0.000 0.881 114 V CB 0.933 32.718 31.823 -0.063 0.000 0.983 114 V HN 0.865 nan 8.190 nan 0.000 0.445 115 A N 4.624 127.140 122.820 -0.506 0.000 2.401 115 A HA 0.893 5.213 4.320 -0.001 0.000 0.310 115 A C -1.398 175.980 177.584 -0.343 0.000 1.075 115 A CA -0.627 51.113 52.037 -0.496 0.000 0.746 115 A CB 1.690 20.232 19.000 -0.764 0.000 1.277 115 A HN 0.762 nan 8.150 nan 0.000 0.425 116 L N 2.556 123.707 121.223 -0.120 0.000 2.294 116 L HA 0.647 4.986 4.340 -0.001 0.000 0.283 116 L C -0.280 176.613 176.870 0.039 0.000 1.015 116 L CA -0.281 54.557 54.840 -0.002 0.000 0.831 116 L CB 1.051 43.110 42.059 0.000 0.000 1.217 116 L HN 0.819 nan 8.230 nan 0.000 0.420 117 M N 4.286 123.960 119.600 0.123 0.000 2.300 117 M HA 0.365 4.845 4.480 -0.001 0.000 0.348 117 M C -1.507 174.770 176.300 -0.038 0.000 1.151 117 M CA -0.534 54.794 55.300 0.047 0.000 1.046 117 M CB 1.075 33.743 32.600 0.113 0.000 1.647 117 M HN 0.800 nan 8.290 nan 0.000 0.451 118 H N 4.804 123.698 119.070 -0.293 0.000 2.541 118 H HA 0.472 5.027 4.556 -0.001 0.000 0.316 118 H C -1.426 173.769 175.328 -0.221 0.000 1.043 118 H CA -0.401 55.492 56.048 -0.258 0.000 1.232 118 H CB 0.845 30.406 29.762 -0.334 0.000 1.406 118 H HN 0.745 nan 8.280 nan 0.000 0.469 119 L N 5.619 126.529 121.223 -0.521 0.000 2.380 119 L HA 0.099 4.439 4.340 -0.001 0.000 0.273 119 L C 0.973 177.690 176.870 -0.256 0.000 1.138 119 L CA 0.037 54.654 54.840 -0.373 0.000 0.832 119 L CB 0.764 42.663 42.059 -0.266 0.000 1.124 119 L HN 0.886 nan 8.230 nan 0.000 0.454 120 H N 1.232 120.275 119.070 -0.044 0.000 2.551 120 H HA 0.140 4.695 4.556 -0.001 0.000 0.266 120 H C 0.877 176.206 175.328 0.003 0.000 0.977 120 H CA 0.036 56.111 56.048 0.045 0.000 1.163 120 H CB 0.481 30.296 29.762 0.089 0.000 1.381 120 H HN 0.745 nan 8.280 nan 0.000 0.581 121 G N -0.517 108.314 108.800 0.052 0.000 2.708 121 G HA2 0.163 4.123 3.960 -0.001 0.000 0.289 121 G HA3 0.163 4.123 3.960 -0.001 0.000 0.289 121 G C -1.609 173.276 174.900 -0.024 0.000 1.416 121 G CA -0.796 44.317 45.100 0.022 0.000 0.829 121 G HN -0.034 nan 8.290 nan 0.000 0.480 122 D N -0.174 120.217 120.400 -0.014 0.000 2.304 122 D HA 0.485 5.125 4.640 -0.001 0.000 0.250 122 D C -0.305 175.979 176.300 -0.028 0.000 1.107 122 D CA 0.266 54.251 54.000 -0.024 0.000 0.885 122 D CB 2.081 42.875 40.800 -0.011 0.000 1.192 122 D HN 0.119 nan 8.370 nan 0.000 0.436 123 V N 3.427 123.319 119.914 -0.037 0.000 2.808 123 V HA 0.260 4.380 4.120 -0.001 0.000 0.308 123 V C -2.304 173.771 176.094 -0.030 0.000 1.099 123 V CA -1.582 60.697 62.300 -0.035 0.000 0.920 123 V CB 2.363 34.157 31.823 -0.048 0.000 1.014 123 V HN 0.408 nan 8.190 nan 0.000 0.425 124 P HA 0.174 nan 4.420 nan 0.000 0.266 124 P C 0.750 178.038 177.300 -0.020 0.000 1.195 124 P CA 0.038 63.128 63.100 -0.017 0.000 0.768 124 P CB 0.639 32.332 31.700 -0.012 0.000 0.838 125 E N 1.326 121.516 120.200 -0.016 0.000 2.209 125 E HA -0.227 4.122 4.350 -0.001 0.000 0.196 125 E C 1.134 177.725 176.600 -0.015 0.000 0.993 125 E CA 1.421 57.812 56.400 -0.016 0.000 0.819 125 E CB -0.093 29.602 29.700 -0.008 0.000 0.745 125 E HN 0.627 nan 8.360 nan 0.000 0.477 126 D N 1.019 121.413 120.400 -0.011 0.000 2.097 126 D HA -0.172 4.468 4.640 -0.001 0.000 0.197 126 D C 1.734 178.028 176.300 -0.011 0.000 0.984 126 D CA 0.828 54.823 54.000 -0.008 0.000 0.826 126 D CB -0.343 40.454 40.800 -0.005 0.000 0.973 126 D HN -0.103 nan 8.370 nan 0.000 0.460 127 K N 0.563 120.955 120.400 -0.014 0.000 2.020 127 K HA -0.090 4.229 4.320 -0.001 0.000 0.212 127 K C 2.417 179.004 176.600 -0.021 0.000 1.050 127 K CA 0.806 57.085 56.287 -0.014 0.000 0.929 127 K CB -0.678 31.811 32.500 -0.017 0.000 0.714 127 K HN 0.302 nan 8.250 nan 0.000 0.443 128 I N 1.309 121.857 120.570 -0.037 0.000 2.145 128 I HA -0.359 3.811 4.170 -0.001 0.000 0.244 128 I C 2.320 178.401 176.117 -0.059 0.000 1.075 128 I CA 1.404 62.667 61.300 -0.062 0.000 1.332 128 I CB -0.336 37.621 38.000 -0.072 0.000 1.033 128 I HN 0.144 nan 8.210 nan 0.000 0.410 129 I N -0.019 120.529 120.570 -0.037 0.000 2.163 129 I HA -0.298 3.872 4.170 -0.001 0.000 0.240 129 I C 2.675 178.789 176.117 -0.006 0.000 1.081 129 I CA 1.483 62.769 61.300 -0.024 0.000 1.353 129 I CB -0.964 37.032 38.000 -0.007 0.000 1.054 129 I HN 0.415 nan 8.210 nan 0.000 0.407 130 Q N 1.538 121.338 119.800 -0.000 0.000 2.062 130 Q HA -0.222 4.117 4.340 -0.001 0.000 0.209 130 Q C 2.359 178.373 176.000 0.023 0.000 0.996 130 Q CA 2.633 58.441 55.803 0.008 0.000 0.859 130 Q CB -0.125 28.616 28.738 0.003 0.000 0.920 130 Q HN 0.329 nan 8.270 nan 0.000 0.415 131 V N 0.797 120.728 119.914 0.029 0.000 2.358 131 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 131 V C 2.432 178.626 176.094 0.166 0.000 1.047 131 V CA 2.036 64.385 62.300 0.082 0.000 1.035 131 V CB -0.467 31.400 31.823 0.073 0.000 0.658 131 V HN 0.466 nan 8.190 nan 0.000 0.452 132 M N -0.666 118.968 119.600 0.057 0.000 2.213 132 M HA -0.205 4.275 4.480 -0.001 0.000 0.263 132 M C 2.286 178.649 176.300 0.106 0.000 1.062 132 M CA 1.643 56.958 55.300 0.025 0.000 1.105 132 M CB -0.474 32.019 32.600 -0.179 0.000 1.385 132 M HN 0.199 nan 8.290 nan 0.000 0.417 133 K N 0.789 121.231 120.400 0.070 0.000 2.211 133 K HA -0.185 4.134 4.320 -0.001 0.000 0.204 133 K C 1.331 177.971 176.600 0.066 0.000 1.047 133 K CA 1.338 57.666 56.287 0.067 0.000 0.935 133 K CB 0.034 32.559 32.500 0.041 0.000 0.728 133 K HN 0.403 nan 8.250 nan 0.000 0.452 134 E N -0.936 119.302 120.200 0.064 0.000 2.418 134 E HA -0.106 4.244 4.350 -0.001 0.000 0.197 134 E C 0.956 177.461 176.600 -0.159 0.000 1.026 134 E CA 0.500 56.865 56.400 -0.058 0.000 0.862 134 E CB 0.086 29.710 29.700 -0.125 0.000 0.799 134 E HN 0.282 nan 8.360 nan 0.000 0.518 135 F N 1.204 121.127 119.950 -0.044 0.000 2.754 135 F HA 0.109 4.636 4.527 -0.001 0.000 0.297 135 F C 0.839 176.611 175.800 -0.046 0.000 1.122 135 F CA -0.086 57.883 58.000 -0.051 0.000 1.400 135 F CB 0.366 39.330 39.000 -0.060 0.000 1.117 135 F HN -0.168 nan 8.300 nan 0.000 0.587 136 E N 0.188 120.449 120.200 0.103 0.000 2.438 136 E HA 0.325 4.675 4.350 -0.001 0.000 0.261 136 E C 0.952 177.550 176.600 -0.004 0.000 1.103 136 E CA 0.741 57.173 56.400 0.054 0.000 0.959 136 E CB 0.176 29.920 29.700 0.073 0.000 0.958 136 E HN 0.298 nan 8.360 nan 0.000 0.447 137 G N 1.492 110.275 108.800 -0.029 0.000 2.475 137 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.223 137 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.223 137 G C -0.727 174.116 174.900 -0.095 0.000 1.201 137 G CA -0.513 44.551 45.100 -0.060 0.000 0.962 137 G HN 0.550 nan 8.290 nan 0.000 0.586 138 E N 0.344 120.490 120.200 -0.091 0.000 2.248 138 E HA 0.628 4.978 4.350 -0.001 0.000 0.272 138 E C 0.133 176.677 176.600 -0.092 0.000 1.008 138 E CA -0.119 56.222 56.400 -0.097 0.000 0.856 138 E CB 1.675 31.324 29.700 -0.085 0.000 1.120 138 E HN 0.803 nan 8.360 nan 0.000 0.397 139 I N -1.133 119.384 120.570 -0.089 0.000 2.802 139 I HA 0.520 4.690 4.170 -0.001 0.000 0.298 139 I C -0.966 175.095 176.117 -0.093 0.000 1.176 139 I CA -1.096 60.152 61.300 -0.087 0.000 1.025 139 I CB 1.662 39.633 38.000 -0.048 0.000 1.243 139 I HN 0.365 nan 8.210 nan 0.000 0.424 140 I N 4.074 124.581 120.570 -0.105 0.000 2.460 140 I HA 0.515 4.685 4.170 -0.001 0.000 0.298 140 I C -0.417 175.664 176.117 -0.059 0.000 0.989 140 I CA -0.306 60.951 61.300 -0.073 0.000 1.173 140 I CB 1.844 39.814 38.000 -0.051 0.000 1.338 140 I HN 0.737 nan 8.210 nan 0.000 0.456 141 Q N 5.352 125.149 119.800 -0.005 0.000 2.575 141 Q HA 0.722 5.062 4.340 -0.001 0.000 0.290 141 Q C -1.223 174.844 176.000 0.112 0.000 0.963 141 Q CA -1.233 54.618 55.803 0.081 0.000 0.783 141 Q CB 2.835 31.639 28.738 0.109 0.000 1.467 141 Q HN 0.605 nan 8.270 nan 0.000 0.402 154 R N 1.926 122.430 120.500 0.007 0.000 2.725 154 R HA 0.735 5.074 4.340 -0.001 0.000 0.277 154 R C -1.334 174.940 176.300 -0.044 0.000 0.987 154 R CA -0.690 55.398 56.100 -0.020 0.000 0.901 154 R CB 2.067 32.349 30.300 -0.031 0.000 1.207 154 R HN 0.474 nan 8.270 nan 0.000 0.463 155 T N 1.084 115.609 114.554 -0.049 0.000 2.829 155 T HA 0.540 4.889 4.350 -0.001 0.000 0.282 155 T C -0.850 173.802 174.700 -0.082 0.000 0.990 155 T CA -0.536 61.526 62.100 -0.064 0.000 1.028 155 T CB 0.738 69.575 68.868 -0.053 0.000 0.951 155 T HN 0.655 nan 8.240 nan 0.000 0.460 156 R N 2.416 122.854 120.500 -0.102 0.000 2.698 156 R HA 0.500 4.840 4.340 -0.001 0.000 0.275 156 R C -1.441 174.768 176.300 -0.153 0.000 1.001 156 R CA -0.838 55.188 56.100 -0.125 0.000 0.896 156 R CB 1.553 31.763 30.300 -0.150 0.000 1.218 156 R HN 0.582 nan 8.270 nan 0.000 0.462 157 K N 2.210 122.480 120.400 -0.218 0.000 2.183 157 K HA 0.405 4.725 4.320 -0.001 0.000 0.274 157 K C -1.152 175.184 176.600 -0.440 0.000 1.009 157 K CA -0.562 55.513 56.287 -0.354 0.000 0.888 157 K CB 1.344 33.538 32.500 -0.510 0.000 1.078 157 K HN 0.303 nan 8.250 nan 0.000 0.459 158 V N 6.651 126.378 119.914 -0.311 0.000 2.348 158 V HA 0.121 4.240 4.120 -0.001 0.000 0.270 158 V C 0.185 176.151 176.094 -0.214 0.000 1.037 158 V CA -0.380 61.789 62.300 -0.220 0.000 0.872 158 V CB 0.441 32.230 31.823 -0.058 0.000 1.002 158 V HN 0.846 nan 8.190 nan 0.000 0.464 159 Y N 4.547 124.822 120.300 -0.040 0.000 2.206 159 Y HA 0.041 4.591 4.550 -0.001 0.000 0.292 159 Y C 0.805 176.800 175.900 0.159 0.000 1.123 159 Y CA 1.139 59.269 58.100 0.051 0.000 1.142 159 Y CB 0.145 38.662 38.460 0.095 0.000 1.006 159 Y HN 0.720 nan 8.280 nan 0.000 0.518 160 Y N -2.768 117.664 120.300 0.221 0.000 2.609 160 Y HA 0.712 5.262 4.550 -0.000 0.000 0.336 160 Y C -1.521 174.473 175.900 0.157 0.000 1.129 160 Y CA -2.548 55.644 58.100 0.155 0.000 1.040 160 Y CB 1.091 39.631 38.460 0.133 0.000 1.310 160 Y HN -0.262 nan 8.280 nan 0.000 0.460 161 I N 2.048 122.794 120.570 0.294 0.000 2.534 161 I HA 0.334 4.503 4.170 -0.001 0.000 0.288 161 I C -1.283 174.998 176.117 0.273 0.000 1.077 161 I CA -0.628 60.826 61.300 0.257 0.000 1.051 161 I CB 2.295 40.382 38.000 0.144 0.000 1.234 161 I HN 0.801 nan 8.210 nan 0.000 0.425 162 E N 6.293 126.686 120.200 0.323 0.000 2.216 162 E HA 0.411 4.761 4.350 -0.001 0.000 0.260 162 E C -1.501 175.245 176.600 0.243 0.000 0.880 162 E CA -0.615 55.928 56.400 0.238 0.000 0.765 162 E CB 2.301 32.132 29.700 0.218 0.000 1.174 162 E HN 0.324 nan 8.360 nan 0.000 0.417 163 V N 6.561 126.572 119.914 0.161 0.000 2.508 163 V HA 0.050 4.169 4.120 -0.001 0.000 0.281 163 V C 1.220 177.391 176.094 0.128 0.000 1.041 163 V CA 0.265 62.658 62.300 0.154 0.000 1.016 163 V CB 0.990 32.851 31.823 0.064 0.000 0.984 163 V HN 0.793 nan 8.190 nan 0.000 0.478 164 L N 3.183 124.489 121.223 0.139 0.000 2.262 164 L HA 0.379 4.719 4.340 -0.001 0.000 0.197 164 L C 0.693 177.606 176.870 0.071 0.000 1.073 164 L CA 0.699 55.594 54.840 0.092 0.000 0.800 164 L CB 0.136 42.245 42.059 0.084 0.000 0.987 164 L HN 0.584 nan 8.230 nan 0.000 0.470 165 E N -0.020 120.226 120.200 0.077 0.000 2.343 165 E HA 0.528 4.878 4.350 -0.001 0.000 0.278 165 E C -1.343 175.289 176.600 0.053 0.000 0.910 165 E CA -0.371 56.063 56.400 0.055 0.000 0.757 165 E CB 2.990 32.719 29.700 0.047 0.000 1.218 165 E HN 0.031 nan 8.360 nan 0.000 0.435 166 I N 1.924 122.514 120.570 0.034 0.000 2.410 166 I HA 0.274 4.444 4.170 -0.001 0.000 0.286 166 I C -0.534 175.593 176.117 0.018 0.000 1.009 166 I CA -0.389 60.923 61.300 0.021 0.000 1.111 166 I CB 1.634 39.638 38.000 0.005 0.000 1.262 166 I HN 0.380 nan 8.210 nan 0.000 0.443 167 E N 5.068 125.280 120.200 0.021 0.000 2.173 167 E HA 0.441 4.790 4.350 -0.001 0.000 0.249 167 E C 0.770 177.379 176.600 0.015 0.000 0.923 167 E CA -0.027 56.386 56.400 0.021 0.000 0.754 167 E CB 1.227 30.945 29.700 0.031 0.000 1.177 167 E HN 0.879 nan 8.360 nan 0.000 0.430 168 G N 3.400 112.202 108.800 0.004 0.000 2.846 168 G HA2 -0.422 3.537 3.960 -0.001 0.000 0.317 168 G HA3 -0.422 3.537 3.960 -0.001 0.000 0.317 168 G C 0.973 175.852 174.900 -0.036 0.000 1.210 168 G CA 0.384 45.481 45.100 -0.006 0.000 0.972 168 G HN 0.545 nan 8.290 nan 0.000 0.567 169 R N 1.441 121.906 120.500 -0.057 0.000 2.312 169 R HA 0.184 4.524 4.340 -0.001 0.000 0.205 169 R C -0.424 175.754 176.300 -0.203 0.000 0.904 169 R CA 0.221 56.216 56.100 -0.175 0.000 1.052 169 R CB 0.361 30.484 30.300 -0.295 0.000 1.014 169 R HN 0.436 nan 8.270 nan 0.000 0.503 170 D N 1.152 121.520 120.400 -0.054 0.000 2.232 170 D HA 0.210 4.850 4.640 -0.001 0.000 0.242 170 D C -0.671 175.637 176.300 0.014 0.000 1.093 170 D CA -0.131 53.875 54.000 0.011 0.000 0.845 170 D CB 2.762 43.614 40.800 0.087 0.000 1.124 170 D HN -0.237 nan 8.370 nan 0.000 0.467 171 V N 3.544 123.477 119.914 0.032 0.000 2.407 171 V HA 0.246 4.365 4.120 -0.001 0.000 0.291 171 V C -0.248 175.968 176.094 0.203 0.000 1.018 171 V CA -0.841 61.504 62.300 0.075 0.000 0.842 171 V CB 1.779 33.607 31.823 0.008 0.000 0.996 171 V HN 0.322 nan 8.190 nan 0.000 0.426 172 L N 7.411 128.746 121.223 0.186 0.000 2.295 172 L HA 0.875 5.215 4.340 -0.001 0.000 0.285 172 L C -0.789 176.255 176.870 0.291 0.000 1.035 172 L CA 0.002 54.950 54.840 0.179 0.000 0.806 172 L CB 1.045 43.153 42.059 0.082 0.000 1.214 172 L HN 0.630 nan 8.230 nan 0.000 0.426 173 F N 2.106 122.069 119.950 0.022 0.000 2.678 173 F HA 0.648 5.175 4.527 -0.001 0.000 0.308 173 F C -0.838 175.000 175.800 0.063 0.000 1.118 173 F CA -1.180 56.843 58.000 0.039 0.000 0.959 173 F CB 1.145 40.160 39.000 0.025 0.000 1.305 173 F HN 0.312 nan 8.300 nan 0.000 0.443 174 R N 1.564 122.147 120.500 0.138 0.000 2.500 174 R HA 0.768 5.108 4.340 -0.001 0.000 0.275 174 R C -1.396 175.029 176.300 0.209 0.000 1.051 174 R CA -1.102 55.059 56.100 0.102 0.000 1.088 174 R CB 2.061 32.484 30.300 0.205 0.000 1.063 174 R HN 0.691 nan 8.270 nan 0.000 0.511 175 V N 0.977 120.948 119.914 0.094 0.000 2.851 175 V HA 0.655 4.775 4.120 -0.001 0.000 0.307 175 V C -0.877 175.093 176.094 -0.206 0.000 1.129 175 V CA -0.433 61.884 62.300 0.027 0.000 0.932 175 V CB 2.175 34.107 31.823 0.182 0.000 1.024 175 V HN 0.883 nan 8.190 nan 0.000 0.426 176 G N 4.543 112.900 108.800 -0.739 0.000 2.416 176 G HA2 0.702 4.661 3.960 -0.001 0.000 0.324 176 G HA3 0.702 4.661 3.960 -0.001 0.000 0.324 176 G C -0.886 173.935 174.900 -0.131 0.000 1.194 176 G CA -0.047 44.675 45.100 -0.629 0.000 0.922 176 G HN 1.548 nan 8.290 nan 0.000 0.467 177 V N -0.372 119.610 119.914 0.114 0.000 3.130 177 V HA 0.691 4.811 4.120 -0.001 0.000 0.310 177 V C -0.072 176.170 176.094 0.246 0.000 1.158 177 V CA -1.274 61.096 62.300 0.116 0.000 1.029 177 V CB 1.702 33.580 31.823 0.092 0.000 1.057 177 V HN 0.817 nan 8.190 nan 0.000 0.436 178 E N 1.347 121.589 120.200 0.070 0.000 2.409 178 E HA 0.517 4.866 4.350 -0.001 0.000 0.257 178 E C 0.412 177.073 176.600 0.103 0.000 1.150 178 E CA 0.073 56.562 56.400 0.148 0.000 0.942 178 E CB 1.173 30.860 29.700 -0.022 0.000 0.979 178 E HN 1.255 nan 8.360 nan 0.000 0.447 179 A N 1.253 124.131 122.820 0.097 0.000 2.462 179 A HA 0.421 4.741 4.320 -0.001 0.000 0.243 179 A C 1.000 178.595 177.584 0.019 0.000 1.076 179 A CA 0.545 52.626 52.037 0.073 0.000 0.773 179 A CB -0.187 18.856 19.000 0.072 0.000 1.010 179 A HN 0.938 nan 8.150 nan 0.000 0.493 180 G N 1.575 110.385 108.800 0.017 0.000 2.141 180 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.242 180 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.242 180 G C 0.315 175.043 174.900 -0.286 0.000 0.982 180 G CA 0.408 45.462 45.100 -0.077 0.000 0.662 180 G HN 1.215 nan 8.290 nan 0.000 0.527 181 T N 0.723 115.178 114.554 -0.164 0.000 2.869 181 T HA 0.488 4.837 4.350 -0.001 0.000 0.295 181 T C -0.043 174.572 174.700 -0.142 0.000 0.987 181 T CA 0.055 62.020 62.100 -0.224 0.000 1.109 181 T CB 0.803 69.623 68.868 -0.081 0.000 0.932 181 T HN 0.238 nan 8.240 nan 0.000 0.518 182 Y N 3.092 123.374 120.300 -0.031 0.000 2.454 182 Y HA 0.220 4.770 4.550 -0.000 0.000 0.345 182 Y C 1.235 177.094 175.900 -0.069 0.000 0.970 182 Y CA -1.340 56.726 58.100 -0.057 0.000 1.204 182 Y CB 0.402 38.850 38.460 -0.019 0.000 1.122 182 Y HN 0.502 nan 8.280 nan 0.000 0.514 183 I N 2.177 122.743 120.570 -0.007 0.000 2.286 183 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 183 I C 2.478 178.605 176.117 0.016 0.000 1.104 183 I CA 1.283 62.547 61.300 -0.060 0.000 1.397 183 I CB -0.748 37.096 38.000 -0.260 0.000 1.072 183 I HN 0.688 nan 8.210 nan 0.000 0.417 184 R N 0.801 121.302 120.500 0.001 0.000 2.117 184 R HA -0.217 4.122 4.340 -0.001 0.000 0.243 184 R C 2.559 178.907 176.300 0.080 0.000 1.143 184 R CA 2.149 58.263 56.100 0.023 0.000 0.968 184 R CB -0.138 30.150 30.300 -0.020 0.000 0.863 184 R HN 0.342 nan 8.270 nan 0.000 0.444 185 S N 0.122 115.898 115.700 0.127 0.000 2.371 185 S HA -0.115 4.355 4.470 -0.001 0.000 0.224 185 S C 1.943 176.721 174.600 0.296 0.000 1.029 185 S CA 0.938 59.269 58.200 0.218 0.000 0.978 185 S CB -0.293 63.075 63.200 0.279 0.000 0.833 185 S HN 0.375 nan 8.310 nan 0.000 0.466 186 L N 1.880 123.216 121.223 0.189 0.000 2.012 186 L HA 0.023 4.363 4.340 -0.001 0.000 0.210 186 L C 2.136 178.989 176.870 -0.028 0.000 1.073 186 L CA 1.883 56.777 54.840 0.090 0.000 0.748 186 L CB -0.840 41.241 42.059 0.036 0.000 0.891 186 L HN 0.456 nan 8.230 nan 0.000 0.431 187 I N -1.058 119.522 120.570 0.016 0.000 2.264 187 I HA -0.340 3.829 4.170 -0.001 0.000 0.248 187 I C 2.492 178.582 176.117 -0.045 0.000 1.111 187 I CA 1.465 62.744 61.300 -0.035 0.000 1.382 187 I CB -0.420 37.612 38.000 0.053 0.000 1.060 187 I HN 0.485 nan 8.210 nan 0.000 0.418 188 H N 0.480 119.516 119.070 -0.058 0.000 2.290 188 H HA -0.213 4.342 4.556 -0.001 0.000 0.298 188 H C 2.298 177.535 175.328 -0.151 0.000 1.087 188 H CA 2.021 58.008 56.048 -0.101 0.000 1.291 188 H CB -0.135 29.564 29.762 -0.106 0.000 1.369 188 H HN 0.329 nan 8.280 nan 0.000 0.492 189 H N -0.501 118.497 119.070 -0.121 0.000 2.457 189 H HA -0.077 4.479 4.556 -0.000 0.000 0.294 189 H C 2.517 177.715 175.328 -0.217 0.000 1.064 189 H CA 1.419 57.397 56.048 -0.116 0.000 1.330 189 H CB 0.099 29.928 29.762 0.111 0.000 1.395 189 H HN 0.407 nan 8.280 nan 0.000 0.541 190 I N 0.190 120.525 120.570 -0.392 0.000 2.202 190 I HA -0.164 4.005 4.170 -0.001 0.000 0.242 190 I C 2.889 178.862 176.117 -0.240 0.000 1.091 190 I CA 1.129 62.121 61.300 -0.513 0.000 1.368 190 I CB -0.520 37.110 38.000 -0.616 0.000 1.058 190 I HN 0.207 nan 8.210 nan 0.000 0.410 191 G N 1.146 109.796 108.800 -0.250 0.000 2.505 191 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.220 191 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.220 191 G C 1.709 176.502 174.900 -0.177 0.000 1.145 191 G CA 0.802 45.768 45.100 -0.225 0.000 0.761 191 G HN 0.276 nan 8.290 nan 0.000 0.571 192 L N 0.488 121.583 121.223 -0.214 0.000 2.017 192 L HA -0.054 4.285 4.340 -0.001 0.000 0.208 192 L C 3.425 180.283 176.870 -0.022 0.000 1.073 192 L CA 1.058 55.816 54.840 -0.137 0.000 0.745 192 L CB -0.451 41.501 42.059 -0.178 0.000 0.894 192 L HN 0.324 nan 8.230 nan 0.000 0.432 193 A N -0.163 122.692 122.820 0.058 0.000 1.972 193 A HA -0.128 4.191 4.320 -0.001 0.000 0.219 193 A C 2.184 179.796 177.584 0.047 0.000 1.169 193 A CA 1.301 53.407 52.037 0.115 0.000 0.635 193 A CB -0.535 18.651 19.000 0.311 0.000 0.810 193 A HN 0.398 nan 8.150 nan 0.000 0.446 194 L N -2.165 119.058 121.223 0.000 0.000 2.341 194 L HA 0.165 4.505 4.340 -0.001 0.000 0.214 194 L C 2.098 178.953 176.870 -0.024 0.000 1.115 194 L CA 0.693 55.519 54.840 -0.023 0.000 0.820 194 L CB -0.194 41.828 42.059 -0.062 0.000 0.944 194 L HN 0.603 nan 8.230 nan 0.000 0.452 195 G N 0.076 108.860 108.800 -0.028 0.000 2.956 195 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.210 195 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.210 195 G C 0.957 175.846 174.900 -0.018 0.000 1.316 195 G CA 0.405 45.494 45.100 -0.019 0.000 0.819 195 G HN 0.161 nan 8.290 nan 0.000 0.544 196 V N 0.653 120.554 119.914 -0.022 0.000 3.078 196 V HA 0.437 4.557 4.120 -0.001 0.000 0.265 196 V C 1.769 177.876 176.094 0.022 0.000 1.122 196 V CA 1.321 63.623 62.300 0.003 0.000 1.141 196 V CB -1.256 30.563 31.823 -0.007 0.000 0.735 196 V HN 2.567 nan 8.190 nan 0.000 0.498 197 G N -0.752 108.017 108.800 -0.052 0.000 2.787 197 G HA2 0.430 4.390 3.960 -0.001 0.000 0.685 197 G HA3 0.430 4.390 3.960 -0.001 0.000 0.685 197 G C -0.454 174.221 174.900 -0.374 0.000 1.437 197 G CA -0.400 44.641 45.100 -0.100 0.000 0.872 197 G HN 2.098 nan 8.290 nan 0.000 0.566 198 A N 1.361 123.889 122.820 -0.487 0.000 2.608 198 A HA 0.948 5.268 4.320 -0.001 0.000 0.292 198 A C -0.567 176.884 177.584 -0.222 0.000 1.066 198 A CA 0.385 52.077 52.037 -0.575 0.000 0.676 198 A CB 1.604 20.417 19.000 -0.311 0.000 1.277 198 A HN 2.525 nan 8.150 nan 0.000 0.413 199 H N 0.130 119.107 119.070 -0.155 0.000 2.946 199 H HA 0.697 5.253 4.556 -0.001 0.000 0.365 199 H C -1.222 174.151 175.328 0.075 0.000 1.197 199 H CA -1.092 54.993 56.048 0.061 0.000 1.131 199 H CB 1.556 31.430 29.762 0.187 0.000 1.849 199 H HN 0.825 nan 8.280 nan 0.000 0.555 200 M N 2.909 122.547 119.600 0.063 0.000 2.063 200 M HA 0.185 4.665 4.480 -0.001 0.000 0.348 200 M C -0.010 176.320 176.300 0.050 0.000 1.180 200 M CA -0.340 54.962 55.300 0.004 0.000 1.059 200 M CB 0.870 33.489 32.600 0.032 0.000 1.544 200 M HN 0.691 nan 8.290 nan 0.000 0.447 201 S N 2.853 118.534 115.700 -0.031 0.000 2.548 201 S HA 0.250 4.719 4.470 -0.001 0.000 0.215 201 S C 0.181 174.798 174.600 0.029 0.000 0.976 201 S CA -0.113 58.115 58.200 0.048 0.000 0.908 201 S CB 0.110 63.319 63.200 0.015 0.000 0.781 201 S HN 0.853 nan 8.310 nan 0.000 0.519 202 E N -0.528 119.673 120.200 0.002 0.000 2.422 202 E HA 0.551 4.901 4.350 -0.001 0.000 0.289 202 E C -2.354 174.224 176.600 -0.037 0.000 0.985 202 E CA -0.605 55.789 56.400 -0.010 0.000 0.812 202 E CB 1.653 31.350 29.700 -0.006 0.000 1.226 202 E HN 0.226 nan 8.360 nan 0.000 0.419 203 L N 3.337 124.541 121.223 -0.031 0.000 2.472 203 L HA 0.691 5.030 4.340 -0.001 0.000 0.260 203 L C -1.841 175.037 176.870 0.013 0.000 0.963 203 L CA -0.246 54.571 54.840 -0.039 0.000 0.829 203 L CB 1.895 43.909 42.059 -0.075 0.000 1.348 203 L HN 0.574 nan 8.230 nan 0.000 0.408 204 R N 3.573 124.106 120.500 0.055 0.000 2.548 204 R HA 0.526 4.866 4.340 -0.001 0.000 0.280 204 R C -1.517 174.861 176.300 0.130 0.000 1.061 204 R CA -0.775 55.367 56.100 0.071 0.000 0.915 204 R CB 1.583 31.895 30.300 0.020 0.000 1.210 204 R HN 0.801 nan 8.270 nan 0.000 0.442 205 R N 2.568 123.123 120.500 0.091 0.000 2.229 205 R HA 0.200 4.540 4.340 -0.001 0.000 0.328 205 R C -0.124 176.101 176.300 -0.125 0.000 1.009 205 R CA 0.080 56.114 56.100 -0.109 0.000 0.864 205 R CB 1.133 31.297 30.300 -0.226 0.000 1.085 205 R HN 0.866 nan 8.270 nan 0.000 0.453 206 T N 1.135 115.600 114.554 -0.148 0.000 3.023 206 T HA 0.196 4.545 4.350 -0.001 0.000 0.253 206 T C 0.641 175.296 174.700 -0.075 0.000 1.038 206 T CA -0.261 61.794 62.100 -0.074 0.000 0.962 206 T CB 0.119 68.965 68.868 -0.037 0.000 1.018 206 T HN 0.600 nan 8.240 nan 0.000 0.521 207 R N 0.110 120.525 120.500 -0.141 0.000 2.604 207 R HA 0.519 4.858 4.340 -0.001 0.000 0.261 207 R C -2.160 174.058 176.300 -0.136 0.000 1.080 207 R CA -0.323 55.720 56.100 -0.094 0.000 0.917 207 R CB 1.641 31.908 30.300 -0.056 0.000 1.252 207 R HN 0.013 nan 8.270 nan 0.000 0.456 208 S N 2.880 118.548 115.700 -0.054 0.000 2.673 208 S HA 0.552 5.021 4.470 -0.001 0.000 0.256 208 S C 0.289 174.871 174.600 -0.030 0.000 1.141 208 S CA 0.546 58.720 58.200 -0.043 0.000 1.109 208 S CB 0.750 63.944 63.200 -0.010 0.000 1.101 208 S HN 1.248 nan 8.310 nan 0.000 0.471 209 G N 6.688 115.412 108.800 -0.126 0.000 2.583 209 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.292 209 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.292 209 G C -2.031 172.673 174.900 -0.327 0.000 1.203 209 G CA 0.287 45.196 45.100 -0.319 0.000 0.987 209 G HN 0.580 nan 8.290 nan 0.000 0.554 210 P HA 0.211 nan 4.420 nan 0.000 0.237 210 P C 0.347 177.378 177.300 -0.449 0.000 1.178 210 P CA 0.637 63.467 63.100 -0.451 0.000 0.766 210 P CB -0.012 31.349 31.700 -0.565 0.000 0.876 211 F N 0.824 120.708 119.950 -0.110 0.000 2.390 211 F HA 0.299 4.826 4.527 -0.001 0.000 0.361 211 F C 1.104 176.863 175.800 -0.069 0.000 1.124 211 F CA -0.291 57.666 58.000 -0.073 0.000 1.149 211 F CB 0.580 39.539 39.000 -0.068 0.000 1.160 211 F HN -0.334 nan 8.300 nan 0.000 0.501 212 K N 1.456 121.918 120.400 0.103 0.000 2.313 212 K HA 0.389 4.708 4.320 -0.001 0.000 0.235 212 K C -0.574 176.060 176.600 0.057 0.000 1.035 212 K CA -1.096 55.219 56.287 0.047 0.000 0.868 212 K CB 1.377 33.884 32.500 0.011 0.000 1.232 212 K HN 0.422 nan 8.250 nan 0.000 0.459 213 E N 2.553 122.772 120.200 0.031 0.000 2.029 213 E HA 0.000 4.350 4.350 -0.001 0.000 0.276 213 E C -0.953 175.668 176.600 0.034 0.000 1.163 213 E CA 0.165 56.584 56.400 0.030 0.000 0.909 213 E CB 0.189 29.900 29.700 0.018 0.000 1.046 213 E HN 0.466 nan 8.360 nan 0.000 0.406 214 D N 0.888 121.316 120.400 0.046 0.000 3.158 214 D HA 0.062 4.702 4.640 -0.001 0.000 0.314 214 D C 0.582 176.916 176.300 0.057 0.000 1.308 214 D CA -0.653 53.374 54.000 0.046 0.000 1.001 214 D CB 0.166 40.993 40.800 0.045 0.000 1.389 214 D HN -0.062 nan 8.370 nan 0.000 0.595 215 E N -0.709 119.527 120.200 0.061 0.000 2.478 215 E HA -0.037 4.313 4.350 -0.001 0.000 0.198 215 E C 1.341 177.995 176.600 0.089 0.000 1.046 215 E CA 1.081 57.526 56.400 0.075 0.000 0.870 215 E CB -0.293 29.451 29.700 0.074 0.000 0.818 215 E HN 0.627 nan 8.360 nan 0.000 0.527 216 T N -1.950 112.656 114.554 0.088 0.000 3.081 216 T HA 0.039 4.389 4.350 -0.001 0.000 0.250 216 T C 0.836 175.584 174.700 0.080 0.000 1.100 216 T CA -0.335 61.824 62.100 0.098 0.000 1.038 216 T CB -0.017 68.925 68.868 0.123 0.000 0.962 216 T HN -0.065 nan 8.240 nan 0.000 0.516 217 L N 2.387 123.650 121.223 0.066 0.000 2.334 217 L HA 0.542 4.881 4.340 -0.001 0.000 0.286 217 L C -0.460 176.423 176.870 0.022 0.000 1.108 217 L CA -0.944 53.917 54.840 0.036 0.000 0.875 217 L CB -0.165 41.914 42.059 0.034 0.000 1.246 217 L HN 0.368 nan 8.230 nan 0.000 0.439 218 I N 4.013 124.582 120.570 -0.001 0.000 2.392 218 I HA 0.387 4.557 4.170 -0.001 0.000 0.295 218 I C 0.498 176.591 176.117 -0.039 0.000 0.985 218 I CA -0.368 60.922 61.300 -0.018 0.000 1.221 218 I CB 1.592 39.574 38.000 -0.031 0.000 1.366 218 I HN 0.753 nan 8.210 nan 0.000 0.467 219 T N 3.900 118.435 114.554 -0.032 0.000 2.828 219 T HA 0.235 4.585 4.350 -0.001 0.000 0.290 219 T C 1.299 175.975 174.700 -0.040 0.000 1.019 219 T CA -0.546 61.552 62.100 -0.003 0.000 1.031 219 T CB 1.199 70.108 68.868 0.068 0.000 1.001 219 T HN 0.643 nan 8.240 nan 0.000 0.531 220 L N 0.616 121.815 121.223 -0.040 0.000 2.013 220 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 220 L C 3.033 179.807 176.870 -0.160 0.000 1.073 220 L CA 1.664 56.438 54.840 -0.111 0.000 0.753 220 L CB -0.726 41.256 42.059 -0.128 0.000 0.890 220 L HN 0.786 nan 8.230 nan 0.000 0.432 221 H N -0.546 118.492 119.070 -0.053 0.000 2.251 221 H HA -0.227 4.329 4.556 -0.001 0.000 0.294 221 H C 1.919 177.140 175.328 -0.179 0.000 1.078 221 H CA 1.938 57.941 56.048 -0.074 0.000 1.246 221 H CB -0.463 29.272 29.762 -0.046 0.000 1.358 221 H HN 0.356 nan 8.280 nan 0.000 0.488 222 D N 0.701 121.020 120.400 -0.135 0.000 2.158 222 D HA -0.128 4.512 4.640 -0.001 0.000 0.197 222 D C 2.395 178.222 176.300 -0.787 0.000 0.995 222 D CA 0.672 54.336 54.000 -0.560 0.000 0.846 222 D CB -0.372 40.102 40.800 -0.543 0.000 0.941 222 D HN 0.187 nan 8.370 nan 0.000 0.456 223 L N 0.567 121.569 121.223 -0.368 0.000 1.988 223 L HA -0.129 4.211 4.340 -0.001 0.000 0.207 223 L C 2.453 179.300 176.870 -0.039 0.000 1.071 223 L CA 1.477 56.207 54.840 -0.184 0.000 0.744 223 L CB -0.729 41.269 42.059 -0.102 0.000 0.893 223 L HN 0.043 nan 8.230 nan 0.000 0.433 224 V N -2.460 117.405 119.914 -0.081 0.000 2.594 224 V HA -0.183 3.936 4.120 -0.001 0.000 0.253 224 V C 1.967 178.009 176.094 -0.087 0.000 1.069 224 V CA 1.960 64.207 62.300 -0.088 0.000 1.082 224 V CB -0.946 30.831 31.823 -0.077 0.000 0.680 224 V HN 0.464 nan 8.190 nan 0.000 0.469 225 D N -0.093 120.236 120.400 -0.118 0.000 2.084 225 D HA -0.097 4.543 4.640 -0.001 0.000 0.199 225 D C 2.161 178.168 176.300 -0.488 0.000 0.981 225 D CA 1.792 55.613 54.000 -0.298 0.000 0.841 225 D CB -0.594 39.998 40.800 -0.346 0.000 0.997 225 D HN 0.500 nan 8.370 nan 0.000 0.454 226 Y N 0.257 120.354 120.300 -0.338 0.000 2.173 226 Y HA -0.259 4.291 4.550 -0.001 0.000 0.282 226 Y C 2.376 178.468 175.900 0.321 0.000 1.192 226 Y CA 0.312 58.451 58.100 0.065 0.000 1.176 226 Y CB -1.443 37.231 38.460 0.357 0.000 0.969 226 Y HN 0.157 nan 8.280 nan 0.000 0.519 227 Y N -0.511 119.966 120.300 0.296 0.000 2.114 227 Y HA -0.308 4.242 4.550 -0.000 0.000 0.284 227 Y C 2.351 178.182 175.900 -0.115 0.000 1.143 227 Y CA 1.555 59.577 58.100 -0.130 0.000 1.135 227 Y CB -1.176 37.142 38.460 -0.238 0.000 0.980 227 Y HN 0.122 nan 8.280 nan 0.000 0.499 228 Y N -0.979 119.282 120.300 -0.066 0.000 2.207 228 Y HA -0.288 4.262 4.550 -0.000 0.000 0.287 228 Y C 2.405 178.365 175.900 0.099 0.000 1.156 228 Y CA 1.321 59.352 58.100 -0.115 0.000 1.182 228 Y CB -0.674 37.784 38.460 -0.002 0.000 0.979 228 Y HN 0.138 nan 8.280 nan 0.000 0.521 229 F N -1.837 118.275 119.950 0.269 0.000 2.161 229 F HA -0.323 4.204 4.527 -0.000 0.000 0.300 229 F C 2.284 178.206 175.800 0.203 0.000 1.089 229 F CA 0.802 58.949 58.000 0.245 0.000 1.282 229 F CB -0.502 38.702 39.000 0.340 0.000 1.010 229 F HN 0.291 nan 8.300 nan 0.000 0.485 230 W N 1.742 123.140 121.300 0.163 0.000 2.488 230 W HA -0.065 4.595 4.660 -0.001 0.000 0.304 230 W C 2.223 178.677 176.519 -0.108 0.000 1.175 230 W CA 1.009 58.358 57.345 0.006 0.000 1.365 230 W CB -0.591 28.823 29.460 -0.078 0.000 1.131 230 W HN -0.280 nan 8.180 nan 0.000 0.520 231 K N 0.454 120.420 120.400 -0.723 0.000 2.057 231 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 231 K C 2.016 178.339 176.600 -0.461 0.000 1.050 231 K CA 2.114 57.810 56.287 -0.985 0.000 0.935 231 K CB -0.215 31.601 32.500 -1.140 0.000 0.715 231 K HN 0.252 nan 8.250 nan 0.000 0.439 232 E N -0.944 119.134 120.200 -0.203 0.000 2.251 232 E HA -0.019 4.331 4.350 -0.001 0.000 0.194 232 E C 0.459 177.045 176.600 -0.023 0.000 0.964 232 E CA 0.762 57.114 56.400 -0.079 0.000 0.868 232 E CB 0.448 30.147 29.700 -0.001 0.000 0.828 232 E HN 0.249 nan 8.360 nan 0.000 0.481 233 D N -0.935 119.491 120.400 0.044 0.000 2.407 233 D HA 0.121 4.761 4.640 -0.001 0.000 0.208 233 D C 0.853 177.187 176.300 0.057 0.000 1.083 233 D CA 0.626 54.665 54.000 0.064 0.000 0.844 233 D CB 1.057 41.924 40.800 0.112 0.000 0.967 233 D HN 0.206 nan 8.370 nan 0.000 0.506 234 G N 1.160 109.989 108.800 0.049 0.000 2.176 234 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.252 234 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.252 234 G C -0.081 174.928 174.900 0.182 0.000 1.024 234 G CA -0.134 45.017 45.100 0.085 0.000 0.755 234 G HN 0.249 nan 8.290 nan 0.000 0.507 235 I N 0.019 120.736 120.570 0.244 0.000 2.321 235 I HA 0.436 4.606 4.170 -0.001 0.000 0.291 235 I C 0.906 177.201 176.117 0.298 0.000 0.998 235 I CA -0.897 60.533 61.300 0.216 0.000 1.227 235 I CB 1.219 39.334 38.000 0.191 0.000 1.368 235 I HN 0.252 nan 8.210 nan 0.000 0.466 236 E N 4.070 124.358 120.200 0.147 0.000 2.065 236 E HA -0.053 4.296 4.350 -0.001 0.000 0.191 236 E C 1.377 177.964 176.600 -0.023 0.000 0.960 236 E CA 0.338 56.763 56.400 0.041 0.000 0.824 236 E CB 0.356 30.031 29.700 -0.042 0.000 0.793 236 E HN 0.642 nan 8.360 nan 0.000 0.459 237 E N -0.158 119.950 120.200 -0.154 0.000 2.504 237 E HA -0.349 4.001 4.350 -0.001 0.000 0.252 237 E C 1.872 178.365 176.600 -0.179 0.000 1.018 237 E CA 2.442 58.675 56.400 -0.279 0.000 1.151 237 E CB -0.592 28.734 29.700 -0.623 0.000 1.081 237 E HN 0.410 nan 8.360 nan 0.000 0.509 238 Y N -1.202 119.086 120.300 -0.020 0.000 2.165 238 Y HA -0.230 4.320 4.550 -0.001 0.000 0.286 238 Y C 2.284 178.208 175.900 0.039 0.000 1.155 238 Y CA 0.973 58.955 58.100 -0.196 0.000 1.164 238 Y CB -0.347 37.804 38.460 -0.514 0.000 0.978 238 Y HN 0.205 nan 8.280 nan 0.000 0.513 239 F N 0.653 120.735 119.950 0.219 0.000 2.325 239 F HA -0.058 4.469 4.527 -0.001 0.000 0.299 239 F C 2.494 178.376 175.800 0.136 0.000 1.090 239 F CA 1.035 59.191 58.000 0.260 0.000 1.392 239 F CB -0.219 38.938 39.000 0.262 0.000 1.053 239 F HN -0.186 nan 8.300 nan 0.000 0.521 240 R N 0.586 121.146 120.500 0.100 0.000 2.115 240 R HA -0.115 4.224 4.340 -0.001 0.000 0.230 240 R C 1.957 178.290 176.300 0.054 0.000 1.111 240 R CA 1.317 57.433 56.100 0.027 0.000 0.976 240 R CB -0.083 30.168 30.300 -0.083 0.000 0.870 240 R HN 0.255 nan 8.270 nan 0.000 0.445 241 K N -0.492 119.939 120.400 0.053 0.000 2.365 241 K HA -0.011 4.309 4.320 -0.001 0.000 0.199 241 K C 1.786 178.443 176.600 0.095 0.000 1.045 241 K CA 0.937 57.274 56.287 0.084 0.000 0.962 241 K CB 0.136 32.703 32.500 0.112 0.000 0.759 241 K HN 0.141 nan 8.250 nan 0.000 0.469 242 A N 1.178 124.024 122.820 0.044 0.000 1.970 242 A HA 0.021 4.340 4.320 -0.001 0.000 0.216 242 A C 0.859 178.363 177.584 -0.133 0.000 1.170 242 A CA 0.530 52.552 52.037 -0.026 0.000 0.645 242 A CB 0.041 18.995 19.000 -0.078 0.000 0.816 242 A HN 0.032 nan 8.150 nan 0.000 0.447 243 I N 1.178 121.634 120.570 -0.191 0.000 2.396 243 I HA 0.294 4.463 4.170 -0.001 0.000 0.292 243 I C -0.416 175.696 176.117 -0.008 0.000 0.999 243 I CA -0.481 60.699 61.300 -0.201 0.000 1.310 243 I CB 0.901 38.647 38.000 -0.425 0.000 1.404 243 I HN 0.276 nan 8.210 nan 0.000 0.496 244 Q N 6.404 126.199 119.800 -0.008 0.000 2.235 244 Q HA 0.490 4.830 4.340 -0.001 0.000 0.256 244 Q C -2.360 173.694 176.000 0.090 0.000 0.951 244 Q CA -2.100 53.780 55.803 0.127 0.000 0.890 244 Q CB 1.184 30.038 28.738 0.195 0.000 1.279 244 Q HN 0.287 nan 8.270 nan 0.000 0.444 245 P HA 0.008 nan 4.420 nan 0.000 0.269 245 P C 0.827 178.206 177.300 0.131 0.000 1.209 245 P CA 0.166 63.381 63.100 0.192 0.000 0.776 245 P CB 0.352 32.175 31.700 0.206 0.000 0.876 246 M N 0.735 120.408 119.600 0.123 0.000 2.267 246 M HA -0.197 4.283 4.480 -0.001 0.000 0.263 246 M C 1.025 177.334 176.300 0.016 0.000 1.063 246 M CA 1.962 57.299 55.300 0.061 0.000 1.090 246 M CB -1.097 31.517 32.600 0.024 0.000 1.392 246 M HN 0.114 nan 8.290 nan 0.000 0.422 247 E N 1.531 121.752 120.200 0.034 0.000 2.219 247 E HA -0.194 4.156 4.350 -0.001 0.000 0.198 247 E C 1.922 178.521 176.600 -0.002 0.000 0.998 247 E CA 1.477 57.882 56.400 0.008 0.000 0.818 247 E CB -0.319 29.410 29.700 0.049 0.000 0.741 247 E HN 0.552 nan 8.360 nan 0.000 0.477 248 K N 0.551 120.960 120.400 0.015 0.000 2.148 248 K HA 0.018 4.337 4.320 -0.001 0.000 0.204 248 K C 1.511 178.006 176.600 -0.175 0.000 1.050 248 K CA 1.225 57.475 56.287 -0.061 0.000 0.942 248 K CB -0.226 32.270 32.500 -0.006 0.000 0.724 248 K HN 0.094 nan 8.250 nan 0.000 0.446 249 A N -0.153 122.645 122.820 -0.038 0.000 2.252 249 A HA 0.113 4.432 4.320 -0.001 0.000 0.207 249 A C 1.266 178.901 177.584 0.085 0.000 1.194 249 A CA 0.686 52.736 52.037 0.022 0.000 0.809 249 A CB 0.022 19.126 19.000 0.174 0.000 0.814 249 A HN 0.142 nan 8.150 nan 0.000 0.482 250 V N -1.484 118.439 119.914 0.014 0.000 3.382 250 V HA 0.038 4.158 4.120 -0.001 0.000 0.296 250 V C 1.596 177.667 176.094 -0.037 0.000 1.529 250 V CA 0.237 62.507 62.300 -0.050 0.000 1.048 250 V CB 0.105 31.855 31.823 -0.121 0.000 0.878 250 V HN 0.599 nan 8.190 nan 0.000 0.442 251 E N 0.844 121.072 120.200 0.047 0.000 2.187 251 E HA -0.275 4.074 4.350 -0.001 0.000 0.199 251 E C 1.814 178.460 176.600 0.075 0.000 1.004 251 E CA 1.806 58.233 56.400 0.045 0.000 0.813 251 E CB -0.053 29.644 29.700 -0.006 0.000 0.736 251 E HN 0.859 nan 8.360 nan 0.000 0.468 252 H N -0.480 118.539 119.070 -0.084 0.000 2.548 252 H HA 0.103 4.658 4.556 -0.001 0.000 0.268 252 H C 0.821 176.114 175.328 -0.057 0.000 0.975 252 H CA 0.140 56.144 56.048 -0.074 0.000 1.195 252 H CB -0.504 29.210 29.762 -0.080 0.000 1.397 252 H HN 0.054 nan 8.280 nan 0.000 0.572 253 L N 2.272 123.244 121.223 -0.418 0.000 2.375 253 L HA 0.313 4.653 4.340 -0.001 0.000 0.271 253 L C -2.152 174.650 176.870 -0.114 0.000 1.107 253 L CA -2.108 52.542 54.840 -0.316 0.000 0.806 253 L CB 0.821 42.668 42.059 -0.353 0.000 1.146 253 L HN -0.028 nan 8.230 nan 0.000 0.447 254 P HA 0.141 nan 4.420 nan 0.000 0.268 254 P C -1.211 176.106 177.300 0.028 0.000 1.205 254 P CA -0.019 63.134 63.100 0.089 0.000 0.771 254 P CB 0.534 32.252 31.700 0.029 0.000 0.858 255 K N 0.902 121.317 120.400 0.025 0.000 2.328 255 K HA 0.655 4.974 4.320 -0.001 0.000 0.246 255 K C -0.994 175.279 176.600 -0.545 0.000 0.955 255 K CA -1.165 54.818 56.287 -0.507 0.000 0.817 255 K CB 2.457 34.315 32.500 -1.071 0.000 1.208 255 K HN 0.255 nan 8.250 nan 0.000 0.432 256 V N -0.561 119.054 119.914 -0.497 0.000 2.588 256 V HA 0.568 4.688 4.120 -0.001 0.000 0.304 256 V C -1.378 174.539 176.094 -0.295 0.000 1.042 256 V CA -0.646 61.512 62.300 -0.236 0.000 0.877 256 V CB 1.087 32.873 31.823 -0.062 0.000 0.996 256 V HN 0.718 nan 8.190 nan 0.000 0.425 257 W N 5.994 127.252 121.300 -0.070 0.000 2.417 257 W HA 0.676 5.336 4.660 0.000 0.000 0.317 257 W C -0.053 176.448 176.519 -0.030 0.000 1.121 257 W CA -0.555 56.760 57.345 -0.049 0.000 1.208 257 W CB 1.897 31.326 29.460 -0.052 0.000 1.253 257 W HN 0.822 nan 8.180 nan 0.000 0.533 258 I N -0.496 120.167 120.570 0.154 0.000 2.797 258 I HA 0.538 4.708 4.170 -0.001 0.000 0.307 258 I C -0.083 176.091 176.117 0.095 0.000 1.033 258 I CA -1.327 60.026 61.300 0.088 0.000 1.071 258 I CB 1.784 39.796 38.000 0.021 0.000 1.255 258 I HN 0.222 nan 8.210 nan 0.000 0.445 259 K N 2.040 122.489 120.400 0.083 0.000 2.230 259 K HA 0.073 4.393 4.320 -0.001 0.000 0.253 259 K C 0.096 176.761 176.600 0.108 0.000 1.008 259 K CA -0.294 56.054 56.287 0.102 0.000 0.910 259 K CB 0.478 33.035 32.500 0.095 0.000 0.994 259 K HN 0.569 nan 8.250 nan 0.000 0.495 260 D N 0.394 120.906 120.400 0.187 0.000 2.117 260 D HA -0.136 4.504 4.640 -0.001 0.000 0.197 260 D C 1.695 178.109 176.300 0.190 0.000 0.987 260 D CA 1.581 55.752 54.000 0.285 0.000 0.829 260 D CB -0.201 40.930 40.800 0.552 0.000 0.961 260 D HN 0.537 nan 8.370 nan 0.000 0.460 261 S N -0.541 115.260 115.700 0.168 0.000 2.547 261 S HA 0.091 4.561 4.470 -0.001 0.000 0.235 261 S C 1.675 176.344 174.600 0.116 0.000 0.980 261 S CA 0.697 58.974 58.200 0.128 0.000 0.941 261 S CB 0.150 63.425 63.200 0.125 0.000 0.763 261 S HN 0.245 nan 8.310 nan 0.000 0.532 262 A N 0.525 123.393 122.820 0.081 0.000 2.288 262 A HA 0.528 4.847 4.320 -0.001 0.000 0.216 262 A C 1.921 179.518 177.584 0.022 0.000 1.199 262 A CA 0.195 52.266 52.037 0.056 0.000 0.891 262 A CB -0.167 18.853 19.000 0.033 0.000 0.923 262 A HN 0.344 nan 8.150 nan 0.000 0.500 263 V N 0.324 120.215 119.914 -0.037 0.000 2.244 263 V HA -0.229 3.891 4.120 -0.001 0.000 0.244 263 V C 3.074 179.162 176.094 -0.011 0.000 1.042 263 V CA 2.087 64.297 62.300 -0.150 0.000 1.006 263 V CB -1.203 30.286 31.823 -0.558 0.000 0.641 263 V HN 0.547 nan 8.190 nan 0.000 0.446 264 A N 0.171 123.066 122.820 0.125 0.000 1.892 264 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 264 A C 2.448 180.340 177.584 0.513 0.000 1.188 264 A CA 2.525 54.788 52.037 0.376 0.000 0.631 264 A CB -1.005 18.232 19.000 0.395 0.000 0.822 264 A HN 0.620 nan 8.150 nan 0.000 0.447 265 A N -0.785 122.236 122.820 0.334 0.000 1.892 265 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 265 A C 2.258 179.795 177.584 -0.079 0.000 1.188 265 A CA 2.058 54.023 52.037 -0.121 0.000 0.631 265 A CB -1.029 17.888 19.000 -0.139 0.000 0.822 265 A HN 0.476 nan 8.150 nan 0.000 0.447 266 V N 0.537 120.441 119.914 -0.018 0.000 2.427 266 V HA -0.191 3.929 4.120 -0.001 0.000 0.248 266 V C 2.815 178.882 176.094 -0.045 0.000 1.051 266 V CA 2.268 64.540 62.300 -0.047 0.000 1.048 266 V CB -1.100 30.692 31.823 -0.051 0.000 0.666 266 V HN 0.854 nan 8.190 nan 0.000 0.456 267 T N -3.254 111.290 114.554 -0.018 0.000 3.113 267 T HA -0.121 4.229 4.350 -0.001 0.000 0.263 267 T C 1.297 175.884 174.700 -0.188 0.000 1.143 267 T CA 0.898 62.937 62.100 -0.102 0.000 1.090 267 T CB -0.408 68.387 68.868 -0.123 0.000 0.922 267 T HN 0.604 nan 8.240 nan 0.000 0.521 268 H N 0.527 119.555 119.070 -0.069 0.000 2.520 268 H HA 0.375 4.931 4.556 -0.001 0.000 0.284 268 H C 1.742 176.988 175.328 -0.138 0.000 1.037 268 H CA 0.215 56.211 56.048 -0.087 0.000 1.168 268 H CB 0.371 30.068 29.762 -0.110 0.000 1.497 268 H HN 0.596 nan 8.280 nan 0.000 0.547 269 G N 1.010 109.776 108.800 -0.057 0.000 2.141 269 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.231 269 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.231 269 G C 0.417 175.257 174.900 -0.099 0.000 0.984 269 G CA 0.068 45.121 45.100 -0.080 0.000 0.660 269 G HN 0.590 nan 8.290 nan 0.000 0.525 270 A N 0.436 123.180 122.820 -0.126 0.000 2.409 270 A HA 0.558 4.878 4.320 -0.001 0.000 0.267 270 A C 0.452 177.975 177.584 -0.102 0.000 1.127 270 A CA -0.047 51.902 52.037 -0.147 0.000 0.795 270 A CB 0.394 19.263 19.000 -0.218 0.000 1.061 270 A HN 0.266 nan 8.150 nan 0.000 0.502 271 D N 0.577 120.924 120.400 -0.087 0.000 2.378 271 D HA 0.183 4.823 4.640 -0.001 0.000 0.238 271 D C -0.100 176.163 176.300 -0.061 0.000 1.180 271 D CA 0.226 54.187 54.000 -0.066 0.000 0.895 271 D CB 0.673 41.440 40.800 -0.055 0.000 1.192 271 D HN 0.386 nan 8.370 nan 0.000 0.438 272 L N 1.504 122.698 121.223 -0.048 0.000 2.283 272 L HA 0.404 4.744 4.340 -0.001 0.000 0.287 272 L C -0.304 176.550 176.870 -0.028 0.000 1.073 272 L CA -0.389 54.428 54.840 -0.038 0.000 0.822 272 L CB 0.179 42.218 42.059 -0.034 0.000 1.186 272 L HN 0.330 nan 8.230 nan 0.000 0.436 273 A N 4.430 127.236 122.820 -0.025 0.000 2.340 273 A HA 0.406 4.725 4.320 -0.001 0.000 0.268 273 A C 1.324 178.907 177.584 -0.003 0.000 1.100 273 A CA -0.228 51.800 52.037 -0.015 0.000 0.803 273 A CB 0.729 19.720 19.000 -0.016 0.000 1.043 273 A HN 0.717 nan 8.150 nan 0.000 0.488 274 V N 2.703 122.618 119.914 0.001 0.000 2.250 274 V HA -0.227 3.893 4.120 -0.001 0.000 0.253 274 V C -0.492 175.612 176.094 0.017 0.000 1.065 274 V CA 2.906 65.212 62.300 0.010 0.000 1.039 274 V CB -1.475 30.354 31.823 0.010 0.000 0.647 274 V HN 0.855 nan 8.190 nan 0.000 0.446 275 P HA -0.094 nan 4.420 nan 0.000 0.227 275 P C 1.075 178.393 177.300 0.030 0.000 1.145 275 P CA 1.663 64.776 63.100 0.023 0.000 0.769 275 P CB -0.337 31.376 31.700 0.021 0.000 0.769 276 G N -1.614 107.203 108.800 0.028 0.000 3.337 276 G HA2 0.207 4.167 3.960 -0.001 0.000 0.246 276 G HA3 0.207 4.167 3.960 -0.001 0.000 0.246 276 G C 0.267 175.192 174.900 0.042 0.000 1.131 276 G CA -0.123 44.998 45.100 0.035 0.000 0.773 276 G HN 0.213 nan 8.290 nan 0.000 0.544 277 I N 0.798 121.395 120.570 0.044 0.000 2.392 277 I HA 0.433 4.603 4.170 -0.001 0.000 0.295 277 I C 1.124 177.283 176.117 0.070 0.000 0.985 277 I CA -0.692 60.645 61.300 0.061 0.000 1.221 277 I CB 2.159 40.191 38.000 0.053 0.000 1.366 277 I HN 0.065 nan 8.210 nan 0.000 0.467 278 A N 5.952 128.832 122.820 0.099 0.000 1.969 278 A HA 0.330 4.649 4.320 -0.001 0.000 0.205 278 A C 0.588 178.210 177.584 0.064 0.000 1.364 278 A CA 0.615 52.699 52.037 0.078 0.000 0.756 278 A CB 0.358 19.410 19.000 0.087 0.000 0.988 278 A HN 0.662 nan 8.150 nan 0.000 0.490 279 K N -0.753 119.724 120.400 0.127 0.000 2.508 279 K HA 0.693 5.013 4.320 -0.001 0.000 0.260 279 K C -1.446 175.342 176.600 0.313 0.000 0.949 279 K CA -0.464 55.879 56.287 0.093 0.000 0.834 279 K CB 2.636 35.029 32.500 -0.177 0.000 1.365 279 K HN 0.459 nan 8.250 nan 0.000 0.437 280 L N -2.336 119.032 121.223 0.243 0.000 2.518 280 L HA 0.558 4.897 4.340 -0.001 0.000 0.257 280 L C -0.863 176.165 176.870 0.263 0.000 0.980 280 L CA -1.182 53.838 54.840 0.300 0.000 0.837 280 L CB 1.604 43.758 42.059 0.159 0.000 1.410 280 L HN 0.605 nan 8.230 nan 0.000 0.410 281 H N 0.834 120.094 119.070 0.317 0.000 2.871 281 H HA 0.450 5.006 4.556 -0.001 0.000 0.355 281 H C 0.509 175.896 175.328 0.099 0.000 1.092 281 H CA 0.424 56.585 56.048 0.189 0.000 1.420 281 H CB 1.243 31.087 29.762 0.137 0.000 1.400 281 H HN 0.891 nan 8.280 nan 0.000 0.604 282 A N 1.664 124.617 122.820 0.221 0.000 2.313 282 A HA 0.431 4.751 4.320 -0.001 0.000 0.261 282 A C 1.302 178.933 177.584 0.079 0.000 1.090 282 A CA 0.032 52.137 52.037 0.114 0.000 0.807 282 A CB -0.387 18.660 19.000 0.079 0.000 1.055 282 A HN 1.087 nan 8.150 nan 0.000 0.492 283 G N -0.346 108.484 108.800 0.051 0.000 2.249 283 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.273 283 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.273 283 G C 0.022 174.939 174.900 0.028 0.000 1.036 283 G CA 0.467 45.585 45.100 0.031 0.000 0.824 283 G HN 0.762 nan 8.290 nan 0.000 0.504 284 I N -0.081 120.513 120.570 0.040 0.000 2.474 284 I HA 0.320 4.489 4.170 -0.001 0.000 0.287 284 I C 0.733 176.861 176.117 0.019 0.000 1.048 284 I CA 0.073 61.391 61.300 0.029 0.000 1.383 284 I CB 0.927 38.949 38.000 0.036 0.000 1.412 284 I HN 0.034 nan 8.210 nan 0.000 0.531 285 K N 5.583 125.990 120.400 0.011 0.000 2.267 285 K HA 0.534 4.854 4.320 -0.001 0.000 0.246 285 K C -0.710 175.893 176.600 0.005 0.000 0.954 285 K CA -1.046 55.246 56.287 0.008 0.000 0.824 285 K CB 1.589 34.093 32.500 0.008 0.000 1.167 285 K HN 0.408 nan 8.250 nan 0.000 0.431 286 R N 0.586 121.088 120.500 0.004 0.000 2.486 286 R HA 0.030 4.370 4.340 -0.001 0.000 0.303 286 R C 0.902 177.202 176.300 -0.000 0.000 0.958 286 R CA 1.280 57.381 56.100 0.001 0.000 1.077 286 R CB -0.262 30.039 30.300 0.001 0.000 0.921 286 R HN 1.043 nan 8.270 nan 0.000 0.406 287 G N 1.961 110.759 108.800 -0.003 0.000 2.278 287 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.210 287 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.210 287 G C -0.236 174.662 174.900 -0.004 0.000 1.000 287 G CA -0.390 44.708 45.100 -0.003 0.000 0.635 287 G HN 0.581 nan 8.290 nan 0.000 0.495 288 D N 0.899 121.296 120.400 -0.005 0.000 2.455 288 D HA 0.360 5.000 4.640 -0.001 0.000 0.241 288 D C 0.683 176.973 176.300 -0.017 0.000 1.138 288 D CA -0.148 53.847 54.000 -0.009 0.000 0.877 288 D CB 1.325 42.120 40.800 -0.008 0.000 1.187 288 D HN 0.352 nan 8.370 nan 0.000 0.451 289 L N 3.963 125.173 121.223 -0.021 0.000 2.410 289 L HA 0.234 4.574 4.340 -0.001 0.000 0.273 289 L C -0.462 176.376 176.870 -0.053 0.000 1.144 289 L CA -0.065 54.756 54.840 -0.031 0.000 0.863 289 L CB 0.627 42.669 42.059 -0.028 0.000 1.140 289 L HN 0.187 nan 8.230 nan 0.000 0.463 290 V N 2.870 122.750 119.914 -0.057 0.000 2.914 290 V HA 0.997 5.117 4.120 -0.001 0.000 0.314 290 V C -0.179 175.854 176.094 -0.102 0.000 1.084 290 V CA -0.390 61.860 62.300 -0.082 0.000 0.963 290 V CB 1.312 33.091 31.823 -0.073 0.000 1.025 290 V HN 1.104 nan 8.190 nan 0.000 0.432 291 A N 4.126 126.855 122.820 -0.152 0.000 2.312 291 A HA 0.873 5.192 4.320 -0.001 0.000 0.326 291 A C -0.350 177.094 177.584 -0.232 0.000 1.172 291 A CA -0.777 51.158 52.037 -0.169 0.000 0.821 291 A CB 0.645 19.525 19.000 -0.199 0.000 1.166 291 A HN 0.933 nan 8.150 nan 0.000 0.493 292 I N 3.708 124.169 120.570 -0.182 0.000 2.359 292 I HA 0.243 4.412 4.170 -0.001 0.000 0.284 292 I C -0.566 175.421 176.117 -0.216 0.000 1.018 292 I CA -0.211 60.969 61.300 -0.200 0.000 1.173 292 I CB 1.073 39.007 38.000 -0.111 0.000 1.326 292 I HN 0.525 nan 8.210 nan 0.000 0.462 293 M N 4.697 124.085 119.600 -0.354 0.000 2.404 293 M HA 0.357 4.836 4.480 -0.001 0.000 0.338 293 M C 0.444 176.699 176.300 -0.075 0.000 1.150 293 M CA -0.614 54.518 55.300 -0.280 0.000 1.016 293 M CB 1.565 33.810 32.600 -0.591 0.000 1.672 293 M HN 0.554 nan 8.290 nan 0.000 0.448 294 T N -0.983 113.596 114.554 0.042 0.000 2.766 294 T HA 0.396 4.745 4.350 -0.001 0.000 0.295 294 T C 1.240 176.108 174.700 0.279 0.000 1.024 294 T CA -0.624 61.548 62.100 0.120 0.000 1.018 294 T CB 0.753 69.695 68.868 0.123 0.000 1.002 294 T HN 0.619 nan 8.240 nan 0.000 0.532 295 L N 0.354 121.727 121.223 0.250 0.000 2.456 295 L HA 0.024 4.363 4.340 -0.001 0.000 0.224 295 L C 2.416 179.393 176.870 0.178 0.000 1.148 295 L CA 1.020 55.990 54.840 0.218 0.000 0.825 295 L CB -0.407 41.734 42.059 0.135 0.000 0.937 295 L HN 0.728 nan 8.230 nan 0.000 0.450 296 K N -0.503 120.018 120.400 0.203 0.000 2.505 296 K HA 0.001 4.321 4.320 -0.001 0.000 0.192 296 K C -0.310 176.398 176.600 0.180 0.000 1.025 296 K CA 0.036 56.422 56.287 0.164 0.000 1.086 296 K CB 0.098 32.699 32.500 0.168 0.000 0.840 296 K HN 0.134 nan 8.250 nan 0.000 0.514 297 D N 1.883 122.431 120.400 0.246 0.000 2.800 297 D HA -0.136 4.503 4.640 -0.001 0.000 0.232 297 D C -0.796 175.608 176.300 0.174 0.000 1.137 297 D CA 1.104 55.260 54.000 0.260 0.000 0.718 297 D CB -1.118 39.824 40.800 0.236 0.000 1.084 297 D HN 0.468 nan 8.370 nan 0.000 0.432 298 E N -0.004 120.300 120.200 0.173 0.000 2.266 298 E HA 0.417 4.766 4.350 -0.001 0.000 0.277 298 E C 0.294 176.943 176.600 0.081 0.000 1.018 298 E CA -1.000 55.499 56.400 0.165 0.000 0.840 298 E CB 1.481 31.345 29.700 0.272 0.000 1.082 298 E HN 0.036 nan 8.360 nan 0.000 0.395 299 L N 4.009 125.260 121.223 0.046 0.000 2.369 299 L HA 0.036 4.375 4.340 -0.001 0.000 0.279 299 L C 0.147 177.022 176.870 0.008 0.000 1.108 299 L CA 0.456 55.283 54.840 -0.021 0.000 0.852 299 L CB 0.831 42.843 42.059 -0.079 0.000 1.169 299 L HN 0.548 nan 8.230 nan 0.000 0.452 300 V N 4.841 124.749 119.914 -0.009 0.000 2.374 300 V HA 0.511 4.631 4.120 -0.001 0.000 0.241 300 V C 0.879 177.014 176.094 0.069 0.000 1.034 300 V CA 0.988 63.284 62.300 -0.008 0.000 1.037 300 V CB -0.567 31.222 31.823 -0.056 0.000 0.682 300 V HN 0.968 nan 8.190 nan 0.000 0.463 301 A N -0.904 121.966 122.820 0.084 0.000 2.567 301 A HA 0.650 4.970 4.320 -0.001 0.000 0.291 301 A C -2.075 175.579 177.584 0.117 0.000 1.048 301 A CA -0.421 51.715 52.037 0.166 0.000 0.661 301 A CB 0.933 19.950 19.000 0.030 0.000 1.288 301 A HN 0.024 nan 8.150 nan 0.000 0.424 302 L N 0.610 121.937 121.223 0.174 0.000 2.360 302 L HA 0.895 5.234 4.340 -0.001 0.000 0.271 302 L C 0.857 177.741 176.870 0.023 0.000 1.057 302 L CA 0.699 55.593 54.840 0.090 0.000 0.803 302 L CB 1.415 43.572 42.059 0.164 0.000 1.207 302 L HN 1.360 nan 8.230 nan 0.000 0.445 303 G N 1.305 110.100 108.800 -0.008 0.000 2.608 303 G HA2 0.433 4.393 3.960 -0.001 0.000 0.291 303 G HA3 0.433 4.393 3.960 -0.001 0.000 0.291 303 G C -1.769 173.117 174.900 -0.024 0.000 1.425 303 G CA -0.631 44.456 45.100 -0.021 0.000 0.787 303 G HN 0.411 nan 8.290 nan 0.000 0.484 304 K N 0.239 120.626 120.400 -0.023 0.000 2.358 304 K HA 0.663 4.983 4.320 -0.001 0.000 0.260 304 K C 0.103 176.691 176.600 -0.020 0.000 0.956 304 K CA -0.566 55.709 56.287 -0.019 0.000 0.834 304 K CB 1.526 34.017 32.500 -0.016 0.000 1.102 304 K HN 0.749 nan 8.250 nan 0.000 0.431 305 A N 5.011 127.820 122.820 -0.017 0.000 2.488 305 A HA 0.177 4.497 4.320 -0.001 0.000 0.249 305 A C 0.602 178.180 177.584 -0.010 0.000 1.083 305 A CA -0.147 51.881 52.037 -0.014 0.000 0.768 305 A CB 0.174 19.169 19.000 -0.009 0.000 1.017 305 A HN 0.832 nan 8.150 nan 0.000 0.496 306 M N 1.755 121.349 119.600 -0.010 0.000 2.333 306 M HA 0.319 4.799 4.480 -0.001 0.000 0.257 306 M C -0.189 176.108 176.300 -0.004 0.000 1.078 306 M CA 0.870 56.164 55.300 -0.009 0.000 1.005 306 M CB -0.959 31.634 32.600 -0.012 0.000 1.444 306 M HN 0.725 nan 8.290 nan 0.000 0.496 307 M N -0.301 119.298 119.600 -0.001 0.000 2.569 307 M HA 0.298 4.778 4.480 -0.001 0.000 0.279 307 M C 0.108 176.413 176.300 0.007 0.000 1.253 307 M CA -0.613 54.689 55.300 0.003 0.000 0.867 307 M CB 2.575 35.178 32.600 0.005 0.000 1.727 307 M HN 0.079 nan 8.290 nan 0.000 0.467 308 T N -1.658 112.902 114.554 0.010 0.000 2.828 308 T HA 0.254 4.604 4.350 -0.001 0.000 0.290 308 T C 0.854 175.568 174.700 0.022 0.000 1.019 308 T CA -0.464 61.645 62.100 0.015 0.000 1.031 308 T CB 0.902 69.778 68.868 0.015 0.000 1.001 308 T HN 0.620 nan 8.240 nan 0.000 0.531 309 S N 0.810 116.528 115.700 0.031 0.000 2.400 309 S HA -0.136 4.334 4.470 -0.001 0.000 0.232 309 S C 2.165 176.786 174.600 0.036 0.000 1.025 309 S CA 0.870 59.095 58.200 0.042 0.000 0.993 309 S CB -0.338 62.898 63.200 0.060 0.000 0.808 309 S HN 0.655 nan 8.310 nan 0.000 0.478 310 Q N 1.039 120.856 119.800 0.028 0.000 2.123 310 Q HA -0.008 4.331 4.340 -0.001 0.000 0.199 310 Q C 2.033 178.044 176.000 0.019 0.000 0.966 310 Q CA 1.055 56.872 55.803 0.023 0.000 0.845 310 Q CB -0.317 28.433 28.738 0.019 0.000 0.907 310 Q HN 0.661 nan 8.270 nan 0.000 0.439 311 E N 0.159 120.369 120.200 0.017 0.000 2.051 311 E HA -0.123 4.227 4.350 -0.001 0.000 0.192 311 E C 2.099 178.708 176.600 0.015 0.000 0.991 311 E CA 1.060 57.468 56.400 0.013 0.000 0.799 311 E CB -0.091 29.615 29.700 0.010 0.000 0.748 311 E HN 0.308 nan 8.360 nan 0.000 0.449 312 M N 0.129 119.740 119.600 0.018 0.000 2.149 312 M HA -0.172 4.308 4.480 -0.001 0.000 0.261 312 M C 2.281 178.595 176.300 0.023 0.000 1.064 312 M CA 0.959 56.272 55.300 0.020 0.000 1.102 312 M CB -0.251 32.365 32.600 0.026 0.000 1.369 312 M HN 0.136 nan 8.290 nan 0.000 0.408 313 L N 1.007 122.245 121.223 0.026 0.000 2.027 313 L HA -0.182 4.158 4.340 -0.001 0.000 0.206 313 L C 2.503 179.385 176.870 0.019 0.000 1.074 313 L CA 2.045 56.900 54.840 0.025 0.000 0.745 313 L CB -0.740 41.335 42.059 0.027 0.000 0.898 313 L HN 0.410 nan 8.230 nan 0.000 0.433 314 E N -1.038 119.172 120.200 0.016 0.000 2.086 314 E HA -0.086 4.263 4.350 -0.001 0.000 0.190 314 E C 0.687 177.295 176.600 0.012 0.000 0.975 314 E CA 0.090 56.498 56.400 0.013 0.000 0.813 314 E CB -0.299 29.408 29.700 0.011 0.000 0.768 314 E HN 0.289 nan 8.360 nan 0.000 0.457 315 K N 1.055 121.462 120.400 0.012 0.000 2.380 315 K HA 0.020 4.340 4.320 -0.001 0.000 0.267 315 K C 0.905 177.512 176.600 0.011 0.000 0.990 315 K CA 0.936 57.228 56.287 0.010 0.000 0.946 315 K CB 0.805 33.310 32.500 0.009 0.000 0.937 315 K HN 0.257 nan 8.250 nan 0.000 0.491 316 T N -1.166 113.393 114.554 0.010 0.000 2.985 316 T HA 0.183 4.533 4.350 -0.001 0.000 0.254 316 T C 0.305 175.011 174.700 0.009 0.000 1.021 316 T CA -0.037 62.070 62.100 0.011 0.000 0.957 316 T CB 0.411 69.285 68.868 0.010 0.000 1.047 316 T HN 0.380 nan 8.240 nan 0.000 0.511 317 K N -0.287 120.117 120.400 0.007 0.000 2.509 317 K HA 0.650 4.969 4.320 -0.001 0.000 0.266 317 K C -0.719 175.882 176.600 0.001 0.000 0.987 317 K CA -0.397 55.892 56.287 0.004 0.000 0.868 317 K CB 2.298 34.800 32.500 0.003 0.000 1.421 317 K HN 0.377 nan 8.250 nan 0.000 0.444 318 G N 0.828 109.626 108.800 -0.003 0.000 2.406 318 G HA2 0.022 3.982 3.960 -0.001 0.000 0.680 318 G HA3 0.022 3.982 3.960 -0.001 0.000 0.680 318 G C -1.561 173.333 174.900 -0.009 0.000 1.338 318 G CA -1.140 43.957 45.100 -0.006 0.000 0.941 318 G HN 0.286 nan 8.290 nan 0.000 0.633 319 I N 1.619 122.181 120.570 -0.014 0.000 2.396 319 I HA 0.438 4.607 4.170 -0.001 0.000 0.289 319 I C 1.525 177.634 176.117 -0.014 0.000 1.056 319 I CA 0.627 61.917 61.300 -0.018 0.000 1.365 319 I CB 0.689 38.675 38.000 -0.023 0.000 1.407 319 I HN 0.949 nan 8.210 nan 0.000 0.509 320 A N 6.546 129.358 122.820 -0.013 0.000 2.063 320 A HA 0.309 4.629 4.320 -0.001 0.000 0.211 320 A C 0.581 178.155 177.584 -0.015 0.000 1.177 320 A CA 0.366 52.397 52.037 -0.010 0.000 0.759 320 A CB 0.518 19.516 19.000 -0.004 0.000 0.857 320 A HN 0.432 nan 8.150 nan 0.000 0.468 321 V N 1.268 121.168 119.914 -0.023 0.000 2.655 321 V HA 0.229 4.349 4.120 -0.001 0.000 0.301 321 V C -1.665 174.409 176.094 -0.033 0.000 1.082 321 V CA -1.017 61.267 62.300 -0.028 0.000 0.899 321 V CB 1.761 33.563 31.823 -0.035 0.000 1.014 321 V HN 0.366 nan 8.190 nan 0.000 0.429 322 D N 4.014 124.396 120.400 -0.030 0.000 2.346 322 D HA 0.156 4.796 4.640 -0.001 0.000 0.260 322 D C -0.017 176.260 176.300 -0.038 0.000 1.252 322 D CA 0.273 54.252 54.000 -0.034 0.000 0.895 322 D CB 1.394 42.176 40.800 -0.029 0.000 1.097 322 D HN 0.264 nan 8.370 nan 0.000 0.489 323 V N 5.261 125.148 119.914 -0.046 0.000 2.521 323 V HA 0.068 4.188 4.120 -0.001 0.000 0.286 323 V C 1.368 177.430 176.094 -0.054 0.000 1.034 323 V CA 0.395 62.665 62.300 -0.050 0.000 1.045 323 V CB 1.017 32.804 31.823 -0.060 0.000 0.974 323 V HN 0.605 nan 8.190 nan 0.000 0.480 324 E N 2.781 122.951 120.200 -0.050 0.000 2.414 324 E HA 0.201 4.551 4.350 -0.001 0.000 0.208 324 E C -0.183 176.366 176.600 -0.086 0.000 0.820 324 E CA 0.000 56.367 56.400 -0.055 0.000 1.143 324 E CB 0.760 30.439 29.700 -0.034 0.000 1.150 324 E HN 0.449 nan 8.360 nan 0.000 0.540 325 K N 1.663 122.005 120.400 -0.098 0.000 2.578 325 K HA 0.387 4.706 4.320 -0.001 0.000 0.250 325 K C -0.975 175.446 176.600 -0.298 0.000 0.955 325 K CA -0.441 55.712 56.287 -0.224 0.000 0.825 325 K CB 2.711 35.095 32.500 -0.192 0.000 1.151 325 K HN -0.152 nan 8.250 nan 0.000 0.432 326 V N 4.343 124.032 119.914 -0.375 0.000 2.427 326 V HA 0.378 4.498 4.120 -0.001 0.000 0.286 326 V C 0.433 176.262 176.094 -0.441 0.000 1.034 326 V CA -0.287 61.843 62.300 -0.282 0.000 0.893 326 V CB 0.779 32.486 31.823 -0.194 0.000 0.982 326 V HN 0.661 nan 8.190 nan 0.000 0.452 327 F N 1.675 121.584 119.950 -0.069 0.000 2.592 327 F HA 0.349 4.875 4.527 -0.001 0.000 0.280 327 F C 1.102 176.840 175.800 -0.104 0.000 1.083 327 F CA -0.082 57.903 58.000 -0.025 0.000 1.365 327 F CB 0.386 39.399 39.000 0.021 0.000 1.100 327 F HN 0.340 nan 8.300 nan 0.000 0.633 328 M N 3.137 122.691 119.600 -0.077 0.000 2.219 328 M HA 0.265 4.744 4.480 -0.001 0.000 0.353 328 M C -2.458 173.563 176.300 -0.464 0.000 1.304 328 M CA -1.689 53.329 55.300 -0.470 0.000 1.115 328 M CB 0.764 33.151 32.600 -0.354 0.000 1.664 328 M HN -0.263 nan 8.290 nan 0.000 0.459 329 P HA 0.038 nan 4.420 nan 0.000 0.268 329 P C -0.558 176.568 177.300 -0.289 0.000 1.208 329 P CA 0.187 63.019 63.100 -0.448 0.000 0.777 329 P CB 0.386 31.776 31.700 -0.517 0.000 0.875 330 R N 1.648 122.056 120.500 -0.153 0.000 2.323 330 R HA -0.034 4.306 4.340 -0.001 0.000 0.198 330 R C 0.571 176.948 176.300 0.128 0.000 0.988 330 R CA 0.904 56.954 56.100 -0.084 0.000 1.041 330 R CB -0.321 29.791 30.300 -0.314 0.000 0.926 330 R HN 0.578 nan 8.270 nan 0.000 0.476 331 D N -1.214 119.285 120.400 0.165 0.000 2.369 331 D HA -0.069 4.570 4.640 -0.001 0.000 0.211 331 D C 1.069 177.613 176.300 0.406 0.000 1.077 331 D CA -0.164 53.990 54.000 0.256 0.000 0.842 331 D CB -0.156 40.784 40.800 0.233 0.000 0.947 331 D HN 0.063 nan 8.370 nan 0.000 0.509 332 W N 0.696 122.110 121.300 0.191 0.000 2.418 332 W HA 0.111 4.771 4.660 0.000 0.000 0.292 332 W C 0.192 176.707 176.519 -0.007 0.000 1.213 332 W CA 0.143 57.608 57.345 0.201 0.000 1.283 332 W CB -0.745 28.922 29.460 0.346 0.000 1.119 332 W HN -0.103 nan 8.180 nan 0.000 0.542 333 Y N -0.027 120.377 120.300 0.173 0.000 2.468 333 Y HA 0.398 4.947 4.550 -0.000 0.000 0.342 333 Y C -1.862 173.886 175.900 -0.253 0.000 1.021 333 Y CA -3.358 54.659 58.100 -0.139 0.000 1.079 333 Y CB 0.521 38.943 38.460 -0.063 0.000 1.226 333 Y HN -0.399 nan 8.280 nan 0.000 0.460 334 P HA 0.162 nan 4.420 nan 0.000 0.275 334 P C -1.168 175.936 177.300 -0.327 0.000 1.227 334 P CA -0.668 62.193 63.100 -0.398 0.000 0.781 334 P CB 0.558 31.900 31.700 -0.597 0.000 0.906 335 K N 2.822 122.979 120.400 -0.405 0.000 2.021 335 K HA 0.031 4.350 4.320 -0.001 0.000 0.238 335 K C 0.900 177.026 176.600 -0.790 0.000 1.149 335 K CA -0.221 55.548 56.287 -0.864 0.000 1.105 335 K CB -0.473 31.258 32.500 -1.281 0.000 1.246 335 K HN 0.289 nan 8.250 nan 0.000 0.307 336 L N 1.242 122.216 121.223 -0.415 0.000 2.017 336 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 336 L C 1.154 177.903 176.870 -0.202 0.000 1.073 336 L CA 1.118 55.817 54.840 -0.235 0.000 0.745 336 L CB -1.109 40.910 42.059 -0.066 0.000 0.894 336 L HN 0.664 nan 8.230 nan 0.000 0.432 337 W N 0.000 121.269 121.300 -0.052 0.000 2.388 337 W HA 0.000 4.660 4.660 0.001 0.000 0.303 337 W CA 0.000 57.319 57.345 -0.043 0.000 1.226 337 W CB 0.000 29.427 29.460 -0.055 0.000 1.126 337 W HN 0.000 nan 8.180 nan 0.000 0.535