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 1nkv_1_B DATA FIRST_RESID 3 DATA SEQUENCE IPRIFTISES EHRIHNPFTE EKYATLGRVL RXKPGTRILD LGSGSGEXLC DATA SEQUENCE TWARDHGITG TGIDXXXLFT AQAKRRAEEL GVSERVHFIX XXXXXYVANE DATA SEQUENCE KCDVAACVGX XXXXXXXAGA EELLAQSLKP GGIXLIGEPY WRQLPATEEI DATA SEQUENCE AQACGVSSTS DFLTLPGLVG AFDDLGYDVV EXVLADQEGW DRYEAAKWLT DATA SEQUENCE XRRWLEANPD DDFAAEVRAE LNIAPKRYVT YARECFGWGV FALIARL 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.111 176.117 -0.011 0.000 1.063 3 I CA 0.000 61.267 61.300 -0.054 0.000 1.566 3 I CB 0.000 37.964 38.000 -0.061 0.000 1.214 4 P HA 0.277 nan 4.420 nan 0.000 0.260 4 P C 0.760 178.138 177.300 0.130 0.000 1.185 4 P CA -0.234 62.913 63.100 0.079 0.000 0.763 4 P CB 0.572 32.355 31.700 0.139 0.000 0.776 5 R N 2.657 123.206 120.500 0.081 0.000 2.211 5 R HA -0.137 4.203 4.340 -0.000 0.000 0.240 5 R C 1.661 178.047 176.300 0.143 0.000 1.144 5 R CA 1.132 57.289 56.100 0.095 0.000 0.992 5 R CB -0.314 30.014 30.300 0.048 0.000 0.869 5 R HN 0.570 nan 8.270 nan 0.000 0.462 6 I N -0.402 120.318 120.570 0.249 0.000 2.264 6 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 6 I C 2.118 178.266 176.117 0.052 0.000 1.111 6 I CA 1.304 62.657 61.300 0.088 0.000 1.382 6 I CB -0.407 37.661 38.000 0.113 0.000 1.060 6 I HN 0.092 nan 8.210 nan 0.000 0.418 7 F N 1.706 121.669 119.950 0.021 0.000 2.216 7 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 7 F C 2.432 178.254 175.800 0.037 0.000 1.085 7 F CA 1.757 59.776 58.000 0.031 0.000 1.326 7 F CB -0.246 38.791 39.000 0.062 0.000 1.027 7 F HN -0.028 nan 8.300 nan 0.000 0.497 8 T N 0.446 115.088 114.554 0.147 0.000 3.043 8 T HA -0.001 4.349 4.350 -0.000 0.000 0.263 8 T C 1.926 176.579 174.700 -0.078 0.000 1.094 8 T CA 0.795 62.923 62.100 0.047 0.000 1.127 8 T CB 0.095 68.944 68.868 -0.032 0.000 0.905 8 T HN 0.103 nan 8.240 nan 0.000 0.490 9 I N 1.936 122.398 120.570 -0.180 0.000 2.556 9 I HA 0.009 4.178 4.170 -0.000 0.000 0.251 9 I C 2.776 178.771 176.117 -0.204 0.000 1.105 9 I CA 1.024 62.135 61.300 -0.315 0.000 1.436 9 I CB -1.459 36.179 38.000 -0.604 0.000 1.139 9 I HN 0.290 nan 8.210 nan 0.000 0.438 10 S N 0.631 116.202 115.700 -0.216 0.000 2.419 10 S HA -0.126 4.343 4.470 -0.000 0.000 0.233 10 S C 1.355 175.756 174.600 -0.331 0.000 1.016 10 S CA 1.046 59.109 58.200 -0.228 0.000 0.974 10 S CB -0.434 62.617 63.200 -0.248 0.000 0.786 10 S HN 0.532 nan 8.310 nan 0.000 0.492 11 E N 0.727 120.699 120.200 -0.380 0.000 2.569 11 E HA 0.257 4.607 4.350 -0.000 0.000 0.205 11 E C 1.179 177.798 176.600 0.031 0.000 1.006 11 E CA -0.032 56.106 56.400 -0.436 0.000 0.985 11 E CB 0.419 29.772 29.700 -0.578 0.000 1.060 11 E HN 0.515 nan 8.360 nan 0.000 0.460 12 S N 0.974 116.699 115.700 0.042 0.000 2.387 12 S HA -0.218 4.251 4.470 -0.000 0.000 0.230 12 S C 1.471 176.175 174.600 0.172 0.000 1.035 12 S CA 1.579 59.851 58.200 0.120 0.000 1.014 12 S CB 0.116 63.365 63.200 0.083 0.000 0.836 12 S HN 0.164 nan 8.310 nan 0.000 0.466 13 E N -0.364 119.924 120.200 0.146 0.000 2.887 13 E HA 0.303 4.653 4.350 -0.000 0.000 0.206 13 E C -0.883 175.740 176.600 0.039 0.000 0.983 13 E CA -0.283 56.177 56.400 0.099 0.000 1.141 13 E CB 0.196 29.928 29.700 0.054 0.000 1.061 13 E HN 0.522 nan 8.360 nan 0.000 0.468 14 H N -0.245 118.721 119.070 -0.173 0.000 2.732 14 H HA 0.208 4.764 4.556 -0.000 0.000 0.351 14 H C 1.190 176.270 175.328 -0.413 0.000 1.090 14 H CA 0.478 56.307 56.048 -0.364 0.000 1.431 14 H CB 1.220 30.624 29.762 -0.595 0.000 1.447 14 H HN -0.002 nan 8.280 nan 0.000 0.582 15 R N 2.319 122.663 120.500 -0.260 0.000 2.223 15 R HA 0.267 4.607 4.340 -0.000 0.000 0.198 15 R C -0.409 175.772 176.300 -0.199 0.000 0.984 15 R CA 0.668 56.656 56.100 -0.186 0.000 1.018 15 R CB 0.498 30.720 30.300 -0.130 0.000 0.945 15 R HN 0.559 nan 8.270 nan 0.000 0.479 16 I N 1.130 121.556 120.570 -0.241 0.000 2.503 16 I HA 0.155 4.325 4.170 -0.000 0.000 0.282 16 I C -0.997 174.988 176.117 -0.221 0.000 1.059 16 I CA -0.858 60.364 61.300 -0.130 0.000 1.081 16 I CB 1.781 39.794 38.000 0.022 0.000 1.210 16 I HN 0.157 nan 8.210 nan 0.000 0.450 17 H N 5.944 124.936 119.070 -0.130 0.000 3.319 17 H HA 0.226 4.782 4.556 -0.000 0.000 0.213 17 H C -0.250 174.857 175.328 -0.368 0.000 1.782 17 H CA -0.148 55.795 56.048 -0.176 0.000 1.339 17 H CB -0.600 28.983 29.762 -0.300 0.000 1.651 17 H HN 0.536 nan 8.280 nan 0.000 0.622 18 N N -1.571 116.799 118.700 -0.551 0.000 3.533 18 N HA 0.017 4.756 4.740 -0.000 0.000 0.229 18 N C -2.737 172.025 175.510 -1.247 0.000 1.418 18 N CA -1.575 50.726 53.050 -1.249 0.000 0.880 18 N CB 1.019 38.605 38.487 -1.500 0.000 1.415 18 N HN -0.185 nan 8.380 nan 0.000 0.491 19 P HA 0.002 nan 4.420 nan 0.000 0.216 19 P C 0.290 177.302 177.300 -0.480 0.000 1.150 19 P CA 0.885 63.272 63.100 -1.189 0.000 0.843 19 P CB -0.043 30.696 31.700 -1.601 0.000 0.787 20 F N 0.884 120.459 119.950 -0.626 0.000 2.647 20 F HA -0.028 4.499 4.527 -0.000 0.000 0.363 20 F C 1.709 177.309 175.800 -0.334 0.000 1.130 20 F CA 0.183 57.922 58.000 -0.434 0.000 1.351 20 F CB -0.503 38.112 39.000 -0.642 0.000 1.026 20 F HN -0.076 nan 8.300 nan 0.000 0.607 21 T N -0.451 113.980 114.554 -0.205 0.000 2.922 21 T HA 0.348 4.698 4.350 -0.000 0.000 0.281 21 T C 0.922 175.571 174.700 -0.085 0.000 1.005 21 T CA -0.586 61.432 62.100 -0.137 0.000 0.982 21 T CB 1.565 70.354 68.868 -0.132 0.000 1.158 21 T HN 0.455 nan 8.240 nan 0.000 0.566 22 E N 0.053 120.238 120.200 -0.026 0.000 2.058 22 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 22 E C 1.982 178.600 176.600 0.028 0.000 0.997 22 E CA 1.324 57.749 56.400 0.041 0.000 0.801 22 E CB -0.272 29.434 29.700 0.010 0.000 0.746 22 E HN 0.718 nan 8.360 nan 0.000 0.450 23 E N 0.149 120.327 120.200 -0.036 0.000 2.204 23 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 23 E C 1.730 178.269 176.600 -0.102 0.000 0.990 23 E CA 0.981 57.353 56.400 -0.046 0.000 0.821 23 E CB 0.049 29.713 29.700 -0.060 0.000 0.750 23 E HN 0.000 nan 8.360 nan 0.000 0.477 24 K N -0.585 119.663 120.400 -0.253 0.000 2.062 24 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 24 K C 1.928 178.283 176.600 -0.408 0.000 1.051 24 K CA 0.875 56.821 56.287 -0.568 0.000 0.941 24 K CB -0.414 31.366 32.500 -1.199 0.000 0.719 24 K HN 0.111 nan 8.250 nan 0.000 0.440 25 Y N -0.002 120.222 120.300 -0.126 0.000 2.293 25 Y HA -0.033 4.517 4.550 -0.000 0.000 0.291 25 Y C 2.055 178.153 175.900 0.329 0.000 1.137 25 Y CA 0.919 59.117 58.100 0.164 0.000 1.202 25 Y CB -0.514 38.007 38.460 0.102 0.000 0.990 25 Y HN 0.088 nan 8.280 nan 0.000 0.537 26 A N -1.321 121.708 122.820 0.347 0.000 1.968 26 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 26 A C 2.296 180.027 177.584 0.245 0.000 1.169 26 A CA 1.910 54.149 52.037 0.337 0.000 0.638 26 A CB -0.951 18.160 19.000 0.185 0.000 0.812 26 A HN 0.352 nan 8.150 nan 0.000 0.446 27 T N 0.144 114.773 114.554 0.125 0.000 2.821 27 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 27 T C 1.821 176.557 174.700 0.060 0.000 1.046 27 T CA 1.129 63.259 62.100 0.050 0.000 1.139 27 T CB -0.289 68.559 68.868 -0.033 0.000 0.871 27 T HN 0.381 nan 8.240 nan 0.000 0.454 28 L N 0.666 121.976 121.223 0.145 0.000 2.017 28 L HA -0.048 4.291 4.340 -0.000 0.000 0.208 28 L C 2.677 179.536 176.870 -0.018 0.000 1.073 28 L CA 1.849 56.792 54.840 0.170 0.000 0.745 28 L CB -1.070 41.266 42.059 0.461 0.000 0.894 28 L HN 0.377 nan 8.230 nan 0.000 0.432 29 G N 0.619 109.397 108.800 -0.036 0.000 2.491 29 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.218 29 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.218 29 G C 1.542 176.124 174.900 -0.529 0.000 1.180 29 G CA 1.124 45.744 45.100 -0.801 0.000 0.774 29 G HN 0.588 nan 8.290 nan 0.000 0.562 30 R N -0.363 120.079 120.500 -0.097 0.000 2.115 30 R HA 0.185 4.525 4.340 -0.000 0.000 0.230 30 R C 2.223 178.467 176.300 -0.094 0.000 1.111 30 R CA 1.201 57.287 56.100 -0.023 0.000 0.976 30 R CB -0.857 29.499 30.300 0.094 0.000 0.870 30 R HN 0.171 nan 8.270 nan 0.000 0.445 31 V N 0.808 120.667 119.914 -0.092 0.000 2.626 31 V HA -0.089 4.031 4.120 -0.000 0.000 0.252 31 V C 1.554 177.577 176.094 -0.118 0.000 1.067 31 V CA 1.168 63.421 62.300 -0.078 0.000 1.081 31 V CB -0.182 31.610 31.823 -0.051 0.000 0.686 31 V HN 0.304 nan 8.190 nan 0.000 0.468 32 L N 0.139 121.242 121.223 -0.199 0.000 2.610 32 L HA 0.204 4.544 4.340 -0.000 0.000 0.232 32 L C 1.316 178.060 176.870 -0.211 0.000 1.149 32 L CA 0.765 55.473 54.840 -0.220 0.000 0.872 32 L CB -1.186 40.675 42.059 -0.331 0.000 0.992 32 L HN 0.389 nan 8.230 nan 0.000 0.447 36 P HA 0.065 nan 4.420 nan 0.000 0.260 36 P C 0.330 177.633 177.300 0.005 0.000 1.207 36 P CA 1.228 64.338 63.100 0.016 0.000 0.780 36 P CB 0.255 31.967 31.700 0.020 0.000 0.789 37 G N 1.922 110.724 108.800 0.003 0.000 2.234 37 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.153 37 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.153 37 G C 0.049 174.946 174.900 -0.006 0.000 1.013 37 G CA -0.445 44.655 45.100 -0.001 0.000 0.712 37 G HN 0.545 nan 8.290 nan 0.000 0.491 38 T N 1.675 116.223 114.554 -0.010 0.000 2.910 38 T HA 0.628 4.978 4.350 -0.000 0.000 0.293 38 T C 0.257 174.957 174.700 -0.001 0.000 1.015 38 T CA -0.065 62.026 62.100 -0.015 0.000 1.094 38 T CB 1.340 70.185 68.868 -0.039 0.000 0.968 38 T HN 0.309 nan 8.240 nan 0.000 0.521 39 R N 2.258 122.760 120.500 0.002 0.000 2.439 39 R HA 0.594 4.933 4.340 -0.000 0.000 0.310 39 R C -0.570 175.743 176.300 0.023 0.000 0.955 39 R CA -0.556 55.548 56.100 0.006 0.000 0.853 39 R CB 1.472 31.773 30.300 0.003 0.000 1.171 39 R HN 0.556 nan 8.270 nan 0.000 0.449 40 I N 2.397 122.986 120.570 0.032 0.000 2.982 40 I HA 0.481 4.651 4.170 -0.000 0.000 0.312 40 I C -0.774 175.371 176.117 0.045 0.000 1.041 40 I CA -1.385 59.951 61.300 0.059 0.000 1.053 40 I CB 1.805 39.876 38.000 0.119 0.000 1.248 40 I HN 0.294 nan 8.210 nan 0.000 0.471 41 L N 2.659 123.923 121.223 0.068 0.000 2.518 41 L HA 0.395 4.735 4.340 -0.000 0.000 0.262 41 L C -1.064 175.861 176.870 0.092 0.000 0.982 41 L CA -0.092 54.800 54.840 0.085 0.000 0.873 41 L CB 1.116 43.241 42.059 0.110 0.000 1.198 41 L HN 0.417 nan 8.230 nan 0.000 0.427 42 D N 5.166 125.613 120.400 0.079 0.000 2.522 42 D HA 0.161 4.801 4.640 -0.000 0.000 0.218 42 D C -0.387 175.965 176.300 0.085 0.000 1.149 42 D CA -0.336 53.712 54.000 0.081 0.000 0.981 42 D CB 0.408 41.251 40.800 0.072 0.000 1.041 42 D HN 0.329 nan 8.370 nan 0.000 0.518 43 L N 2.528 123.805 121.223 0.091 0.000 2.617 43 L HA 0.273 4.613 4.340 -0.000 0.000 0.282 43 L C 1.587 178.495 176.870 0.063 0.000 1.174 43 L CA 0.395 55.284 54.840 0.082 0.000 1.016 43 L CB -0.379 41.746 42.059 0.109 0.000 1.337 43 L HN 0.680 nan 8.230 nan 0.000 0.460 44 G N 1.565 110.394 108.800 0.049 0.000 2.157 44 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.118 44 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.118 44 G C 1.016 175.939 174.900 0.039 0.000 1.032 44 G CA 0.413 45.538 45.100 0.042 0.000 0.697 44 G HN 0.567 nan 8.290 nan 0.000 0.495 45 S N -0.384 115.349 115.700 0.055 0.000 2.408 45 S HA 0.062 4.532 4.470 -0.000 0.000 0.241 45 S C 2.692 177.270 174.600 -0.036 0.000 1.080 45 S CA 3.124 61.359 58.200 0.059 0.000 1.109 45 S CB -0.480 62.830 63.200 0.183 0.000 0.966 45 S HN 2.623 nan 8.310 nan 0.000 0.449 46 G N -0.074 108.688 108.800 -0.063 0.000 2.583 46 G HA2 -0.392 3.567 3.960 -0.000 0.000 0.292 46 G HA3 -0.392 3.567 3.960 -0.000 0.000 0.292 46 G C 0.924 175.691 174.900 -0.222 0.000 1.203 46 G CA 0.920 45.924 45.100 -0.161 0.000 0.987 46 G HN 1.045 nan 8.290 nan 0.000 0.554 47 S N 0.522 116.106 115.700 -0.193 0.000 2.392 47 S HA 0.053 4.522 4.470 -0.000 0.000 0.232 47 S C 2.487 176.954 174.600 -0.221 0.000 1.041 47 S CA 2.916 61.059 58.200 -0.093 0.000 1.026 47 S CB -0.892 62.340 63.200 0.054 0.000 0.845 47 S HN 2.762 nan 8.310 nan 0.000 0.465 48 G N 0.157 108.799 108.800 -0.262 0.000 2.157 48 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.248 48 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.248 48 G C -0.000 174.766 174.900 -0.223 0.000 0.979 48 G CA 0.410 45.307 45.100 -0.338 0.000 0.650 48 G HN 0.502 nan 8.290 nan 0.000 0.529 52 C N 0.355 119.652 119.300 -0.005 0.000 2.376 52 C HA -0.202 4.258 4.460 -0.000 0.000 0.275 52 C C 2.610 177.610 174.990 0.017 0.000 1.200 52 C CA 1.929 60.966 59.018 0.031 0.000 1.756 52 C CB -1.194 26.569 27.740 0.038 0.000 2.050 52 C HN 0.641 nan 8.230 nan 0.000 0.460 53 T N 0.021 114.543 114.554 -0.052 0.000 2.580 53 T HA -0.213 4.137 4.350 -0.000 0.000 0.265 53 T C 1.492 176.324 174.700 0.219 0.000 1.063 53 T CA 1.949 64.063 62.100 0.024 0.000 1.170 53 T CB -0.367 68.463 68.868 -0.063 0.000 0.863 53 T HN 0.587 nan 8.240 nan 0.000 0.418 54 W N 1.455 122.800 121.300 0.075 0.000 2.342 54 W HA 0.111 4.771 4.660 -0.000 0.000 0.297 54 W C 2.912 179.502 176.519 0.119 0.000 1.213 54 W CA 0.108 57.549 57.345 0.159 0.000 1.251 54 W CB -1.612 27.908 29.460 0.101 0.000 1.136 54 W HN 0.345 nan 8.180 nan 0.000 0.526 55 A N 0.282 123.267 122.820 0.274 0.000 1.948 55 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 55 A C 2.203 179.857 177.584 0.117 0.000 1.177 55 A CA 2.191 54.318 52.037 0.150 0.000 0.636 55 A CB -0.756 18.288 19.000 0.073 0.000 0.815 55 A HN 0.309 nan 8.150 nan 0.000 0.449 56 R N -0.346 120.220 120.500 0.110 0.000 2.052 56 R HA -0.077 4.263 4.340 -0.000 0.000 0.224 56 R C 1.042 177.363 176.300 0.035 0.000 1.165 56 R CA 1.395 57.533 56.100 0.063 0.000 0.939 56 R CB -0.318 30.011 30.300 0.048 0.000 0.834 56 R HN 0.430 nan 8.270 nan 0.000 0.435 57 D N -0.339 120.071 120.400 0.016 0.000 2.378 57 D HA -0.095 4.545 4.640 -0.000 0.000 0.227 57 D C 0.467 176.547 176.300 -0.366 0.000 1.012 57 D CA 0.874 54.787 54.000 -0.145 0.000 0.905 57 D CB 0.230 40.930 40.800 -0.166 0.000 0.895 57 D HN 0.454 nan 8.370 nan 0.000 0.532 58 H N -1.187 117.915 119.070 0.053 0.000 3.650 58 H HA 0.175 4.731 4.556 -0.000 0.000 0.260 58 H C 0.840 176.178 175.328 0.017 0.000 1.194 58 H CA 0.242 56.299 56.048 0.014 0.000 1.135 58 H CB 0.881 30.632 29.762 -0.019 0.000 1.612 58 H HN 0.043 nan 8.280 nan 0.000 0.703 59 G N 2.570 111.440 108.800 0.117 0.000 2.306 59 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.274 59 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.274 59 G C 0.069 175.015 174.900 0.076 0.000 0.890 59 G CA 0.917 46.063 45.100 0.076 0.000 1.298 59 G HN 0.489 nan 8.290 nan 0.000 0.445 60 I N 0.588 121.213 120.570 0.093 0.000 2.545 60 I HA 0.548 4.718 4.170 -0.000 0.000 0.292 60 I C 0.861 176.998 176.117 0.033 0.000 1.040 60 I CA -0.840 60.499 61.300 0.066 0.000 1.068 60 I CB 1.574 39.629 38.000 0.092 0.000 1.251 60 I HN 0.235 nan 8.210 nan 0.000 0.424 61 T N 4.353 118.907 114.554 0.000 0.000 2.773 61 T HA 0.736 5.085 4.350 -0.000 0.000 0.337 61 T C 0.181 174.839 174.700 -0.069 0.000 1.086 61 T CA 0.186 62.255 62.100 -0.051 0.000 0.998 61 T CB 0.826 69.668 68.868 -0.043 0.000 1.281 61 T HN 1.063 nan 8.240 nan 0.000 0.525 62 G N -1.138 107.581 108.800 -0.136 0.000 2.369 62 G HA2 0.396 4.356 3.960 -0.000 0.000 0.307 62 G HA3 0.396 4.356 3.960 -0.000 0.000 0.307 62 G C -0.864 173.886 174.900 -0.249 0.000 1.327 62 G CA -0.119 44.902 45.100 -0.132 0.000 0.963 62 G HN 0.992 nan 8.290 nan 0.000 0.590 63 T N -1.088 113.353 114.554 -0.189 0.000 3.767 63 T HA 0.683 5.032 4.350 -0.000 0.000 0.360 63 T C 0.147 174.766 174.700 -0.135 0.000 1.181 63 T CA 0.948 62.917 62.100 -0.218 0.000 1.110 63 T CB 0.651 69.490 68.868 -0.049 0.000 1.201 63 T HN 2.091 nan 8.240 nan 0.000 0.474 64 G N 4.067 112.725 108.800 -0.237 0.000 2.412 64 G HA2 0.715 4.675 3.960 -0.000 0.000 0.318 64 G HA3 0.715 4.675 3.960 -0.000 0.000 0.318 64 G C -0.810 174.178 174.900 0.148 0.000 1.146 64 G CA -0.693 44.454 45.100 0.079 0.000 0.882 64 G HN 0.731 nan 8.290 nan 0.000 0.501 65 I N 0.532 121.160 120.570 0.096 0.000 2.730 65 I HA 0.625 4.794 4.170 -0.000 0.000 0.298 65 I C -0.630 175.493 176.117 0.011 0.000 1.089 65 I CA -0.705 60.583 61.300 -0.021 0.000 1.041 65 I CB 2.089 39.949 38.000 -0.234 0.000 1.235 65 I HN 0.517 nan 8.210 nan 0.000 0.423 71 F N 0.227 120.122 119.950 -0.093 0.000 2.604 71 F HA 0.003 4.530 4.527 -0.000 0.000 0.298 71 F C 2.217 177.927 175.800 -0.151 0.000 1.131 71 F CA 1.197 59.120 58.000 -0.129 0.000 1.457 71 F CB -0.284 38.590 39.000 -0.211 0.000 1.095 71 F HN 0.315 nan 8.300 nan 0.000 0.574 72 T N -0.310 114.260 114.554 0.025 0.000 2.803 72 T HA -0.219 4.131 4.350 -0.000 0.000 0.269 72 T C 2.345 177.016 174.700 -0.049 0.000 1.052 72 T CA 1.275 63.353 62.100 -0.036 0.000 1.136 72 T CB -0.418 68.457 68.868 0.012 0.000 0.864 72 T HN 0.316 nan 8.240 nan 0.000 0.467 73 A N 1.221 124.029 122.820 -0.019 0.000 1.873 73 A HA -0.130 4.189 4.320 -0.000 0.000 0.215 73 A C 2.286 179.864 177.584 -0.010 0.000 1.186 73 A CA 1.710 53.743 52.037 -0.007 0.000 0.616 73 A CB -0.735 18.259 19.000 -0.011 0.000 0.823 73 A HN 0.553 nan 8.150 nan 0.000 0.442 74 Q N -0.346 119.462 119.800 0.013 0.000 2.096 74 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 74 Q C 2.075 178.037 176.000 -0.064 0.000 0.982 74 Q CA 1.750 57.575 55.803 0.036 0.000 0.850 74 Q CB -0.356 28.490 28.738 0.179 0.000 0.901 74 Q HN 0.577 nan 8.270 nan 0.000 0.422 75 A N 0.726 123.420 122.820 -0.210 0.000 2.015 75 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 75 A C 1.856 179.227 177.584 -0.355 0.000 1.163 75 A CA 1.399 53.125 52.037 -0.518 0.000 0.646 75 A CB -0.243 18.044 19.000 -1.188 0.000 0.806 75 A HN 0.371 nan 8.150 nan 0.000 0.448 76 K N -0.729 119.597 120.400 -0.124 0.000 2.097 76 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 76 K C 2.235 178.880 176.600 0.074 0.000 1.050 76 K CA 1.273 57.612 56.287 0.087 0.000 0.938 76 K CB -0.130 32.424 32.500 0.090 0.000 0.718 76 K HN 0.281 nan 8.250 nan 0.000 0.442 77 R N 1.106 121.622 120.500 0.026 0.000 2.132 77 R HA -0.099 4.241 4.340 -0.000 0.000 0.233 77 R C 2.235 178.557 176.300 0.037 0.000 1.125 77 R CA 1.662 57.780 56.100 0.030 0.000 0.914 77 R CB -0.167 30.143 30.300 0.017 0.000 0.845 77 R HN 0.042 nan 8.270 nan 0.000 0.431 78 R N 0.003 120.516 120.500 0.021 0.000 2.140 78 R HA -0.207 4.133 4.340 -0.000 0.000 0.250 78 R C 2.137 178.475 176.300 0.063 0.000 1.150 78 R CA 1.780 57.897 56.100 0.027 0.000 0.966 78 R CB -1.151 29.149 30.300 0.001 0.000 0.869 78 R HN 0.407 nan 8.270 nan 0.000 0.445 79 A N 0.956 123.845 122.820 0.115 0.000 1.883 79 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 79 A C 2.189 179.827 177.584 0.089 0.000 1.186 79 A CA 1.875 53.993 52.037 0.134 0.000 0.624 79 A CB -0.423 18.705 19.000 0.213 0.000 0.822 79 A HN 0.308 nan 8.150 nan 0.000 0.444 80 E N -0.325 119.923 120.200 0.080 0.000 2.107 80 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 80 E C 1.964 178.590 176.600 0.043 0.000 0.982 80 E CA 1.435 57.870 56.400 0.059 0.000 0.809 80 E CB -0.194 29.539 29.700 0.054 0.000 0.756 80 E HN 0.735 nan 8.360 nan 0.000 0.459 81 E N -0.597 119.626 120.200 0.039 0.000 2.208 81 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 81 E C 1.603 178.219 176.600 0.026 0.000 0.988 81 E CA 0.431 56.848 56.400 0.028 0.000 0.828 81 E CB 0.067 29.781 29.700 0.022 0.000 0.763 81 E HN 0.226 nan 8.360 nan 0.000 0.478 82 L N -0.287 120.955 121.223 0.032 0.000 2.217 82 L HA 0.042 4.382 4.340 -0.000 0.000 0.211 82 L C 1.868 178.755 176.870 0.027 0.000 1.107 82 L CA 1.950 56.807 54.840 0.028 0.000 0.783 82 L CB -0.507 41.572 42.059 0.034 0.000 0.919 82 L HN 0.543 nan 8.230 nan 0.000 0.442 83 G N -1.503 107.315 108.800 0.031 0.000 2.201 83 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.212 83 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.212 83 G C 0.980 175.899 174.900 0.031 0.000 0.994 83 G CA 0.569 45.686 45.100 0.028 0.000 0.644 83 G HN 0.201 nan 8.290 nan 0.000 0.508 84 V N -1.625 118.312 119.914 0.037 0.000 2.231 84 V HA 0.426 4.546 4.120 -0.000 0.000 0.240 84 V C 1.749 177.869 176.094 0.043 0.000 1.039 84 V CA 1.613 63.936 62.300 0.038 0.000 0.998 84 V CB -1.150 30.697 31.823 0.040 0.000 0.639 84 V HN 2.250 nan 8.190 nan 0.000 0.451 85 S N 0.947 116.681 115.700 0.056 0.000 3.459 85 S HA -0.183 4.286 4.470 -0.000 0.000 0.622 85 S C 0.158 174.808 174.600 0.083 0.000 0.790 85 S CA 0.674 58.916 58.200 0.069 0.000 1.329 85 S CB -1.253 61.980 63.200 0.055 0.000 1.315 85 S HN 1.143 nan 8.310 nan 0.000 0.683 86 E N 1.204 121.481 120.200 0.129 0.000 2.252 86 E HA -0.236 4.113 4.350 -0.000 0.000 0.218 86 E C 0.429 177.120 176.600 0.151 0.000 1.253 86 E CA 1.230 57.774 56.400 0.240 0.000 0.705 86 E CB -0.800 29.011 29.700 0.185 0.000 1.172 86 E HN 0.686 nan 8.360 nan 0.000 0.369 87 R N -0.457 120.029 120.500 -0.023 0.000 2.453 87 R HA 0.165 4.505 4.340 -0.000 0.000 0.233 87 R C 0.119 176.252 176.300 -0.278 0.000 0.895 87 R CA 1.033 57.082 56.100 -0.084 0.000 1.028 87 R CB 1.169 31.453 30.300 -0.027 0.000 1.255 87 R HN 0.170 nan 8.270 nan 0.000 0.571 88 V N -1.290 118.370 119.914 -0.422 0.000 3.012 88 V HA 0.647 4.767 4.120 -0.000 0.000 0.307 88 V C -1.213 174.427 176.094 -0.755 0.000 1.166 88 V CA -1.036 60.886 62.300 -0.631 0.000 0.974 88 V CB 2.248 33.843 31.823 -0.380 0.000 1.040 88 V HN 0.083 nan 8.190 nan 0.000 0.428 89 H N 2.123 120.894 119.070 -0.498 0.000 2.908 89 H HA 0.842 5.398 4.556 -0.000 0.000 0.350 89 H C -1.640 173.187 175.328 -0.835 0.000 1.217 89 H CA -1.190 54.575 56.048 -0.473 0.000 1.168 89 H CB 1.955 31.604 29.762 -0.188 0.000 1.891 89 H HN 0.697 nan 8.280 nan 0.000 0.566 90 F N 0.100 120.130 119.950 0.133 0.000 2.601 90 F HA 0.507 5.034 4.527 -0.000 0.000 0.309 90 F C -0.291 175.524 175.800 0.026 0.000 1.089 90 F CA -0.742 57.289 58.000 0.051 0.000 0.940 90 F CB 2.012 41.030 39.000 0.030 0.000 1.273 90 F HN 0.429 nan 8.300 nan 0.000 0.450 99 V N 3.933 123.436 119.914 -0.686 0.000 2.925 99 V HA 0.946 5.066 4.120 -0.000 0.000 0.311 99 V C -0.643 175.046 176.094 -0.675 0.000 1.104 99 V CA -0.419 61.583 62.300 -0.497 0.000 0.954 99 V CB 1.849 33.533 31.823 -0.231 0.000 1.022 99 V HN 1.032 nan 8.190 nan 0.000 0.427 100 A N 1.977 124.574 122.820 -0.372 0.000 2.317 100 A HA 0.626 4.946 4.320 -0.000 0.000 0.327 100 A C 0.276 177.786 177.584 -0.124 0.000 1.178 100 A CA -0.484 51.413 52.037 -0.233 0.000 0.817 100 A CB 0.594 19.533 19.000 -0.101 0.000 1.189 100 A HN 0.866 nan 8.150 nan 0.000 0.489 101 N N 0.526 119.175 118.700 -0.085 0.000 2.362 101 N HA 0.112 4.852 4.740 -0.000 0.000 0.211 101 N C 0.203 175.697 175.510 -0.026 0.000 1.170 101 N CA 0.486 53.506 53.050 -0.050 0.000 0.828 101 N CB 0.252 38.717 38.487 -0.037 0.000 1.034 101 N HN 0.659 nan 8.380 nan 0.000 0.475 102 E N -0.280 119.907 120.200 -0.022 0.000 2.606 102 E HA 0.207 4.557 4.350 -0.000 0.000 0.224 102 E C -0.639 175.958 176.600 -0.006 0.000 0.930 102 E CA -0.160 56.236 56.400 -0.008 0.000 1.125 102 E CB 0.515 30.217 29.700 0.004 0.000 1.123 102 E HN -0.030 nan 8.360 nan 0.000 0.522 103 K N 0.653 121.045 120.400 -0.012 0.000 4.856 103 K HA -0.172 4.148 4.320 -0.000 0.000 0.306 103 K C -0.459 176.143 176.600 0.005 0.000 0.895 103 K CA 0.264 56.549 56.287 -0.005 0.000 0.963 103 K CB -2.643 29.855 32.500 -0.003 0.000 1.737 103 K HN 0.304 nan 8.250 nan 0.000 0.424 104 C N 0.750 120.057 119.300 0.011 0.000 2.568 104 C HA -0.102 4.358 4.460 -0.000 0.000 0.401 104 C C 2.288 177.287 174.990 0.015 0.000 1.338 104 C CA 0.156 59.184 59.018 0.017 0.000 1.721 104 C CB -0.029 27.729 27.740 0.030 0.000 2.624 104 C HN 0.704 nan 8.230 nan 0.000 0.614 105 D N -0.246 120.161 120.400 0.011 0.000 2.350 105 D HA 0.044 4.684 4.640 -0.000 0.000 0.216 105 D C 0.134 176.437 176.300 0.005 0.000 0.968 105 D CA 0.956 54.958 54.000 0.004 0.000 0.894 105 D CB 0.226 41.023 40.800 -0.004 0.000 0.909 105 D HN 0.390 nan 8.370 nan 0.000 0.520 106 V N -0.350 119.575 119.914 0.018 0.000 2.812 106 V HA 0.583 4.703 4.120 -0.000 0.000 0.280 106 V C -0.844 175.279 176.094 0.048 0.000 1.324 106 V CA -0.296 62.020 62.300 0.025 0.000 0.933 106 V CB 0.663 32.496 31.823 0.016 0.000 1.091 106 V HN 0.077 nan 8.190 nan 0.000 0.455 107 A N 5.203 128.048 122.820 0.042 0.000 2.250 107 A HA 1.057 5.377 4.320 -0.000 0.000 0.283 107 A C 0.465 178.084 177.584 0.058 0.000 1.206 107 A CA 0.113 52.180 52.037 0.051 0.000 0.840 107 A CB 1.338 20.361 19.000 0.039 0.000 1.220 107 A HN 2.641 nan 8.150 nan 0.000 0.505 108 A N -2.282 120.575 122.820 0.062 0.000 2.590 108 A HA 0.513 4.833 4.320 -0.000 0.000 0.294 108 A C -0.981 176.638 177.584 0.059 0.000 1.046 108 A CA 0.332 52.406 52.037 0.062 0.000 0.684 108 A CB 0.579 19.641 19.000 0.103 0.000 1.279 108 A HN 2.055 nan 8.150 nan 0.000 0.415 109 C N 2.657 121.984 119.300 0.046 0.000 3.498 109 C HA 0.553 5.013 4.460 -0.000 0.000 0.218 109 C C -0.655 174.370 174.990 0.059 0.000 1.284 109 C CA -0.173 58.878 59.018 0.054 0.000 1.343 109 C CB -1.309 26.459 27.740 0.047 0.000 1.825 109 C HN 0.796 nan 8.230 nan 0.000 0.518 110 V N 4.726 124.691 119.914 0.084 0.000 2.427 110 V HA 0.722 4.842 4.120 -0.000 0.000 0.268 110 V C 1.105 177.331 176.094 0.220 0.000 1.046 110 V CA 1.808 64.193 62.300 0.141 0.000 0.970 110 V CB 0.376 32.312 31.823 0.188 0.000 1.001 110 V HN 1.287 nan 8.190 nan 0.000 0.476 121 G N -1.676 107.122 108.800 -0.004 0.000 2.391 121 G HA2 0.234 4.193 3.960 -0.000 0.000 0.204 121 G HA3 0.234 4.193 3.960 -0.000 0.000 0.204 121 G C 1.366 176.282 174.900 0.027 0.000 1.012 121 G CA 1.270 46.377 45.100 0.011 0.000 0.651 121 G HN 2.086 nan 8.290 nan 0.000 0.494 122 A N 0.841 123.679 122.820 0.031 0.000 2.235 122 A HA 0.385 4.705 4.320 -0.000 0.000 0.208 122 A C 1.725 179.331 177.584 0.037 0.000 1.172 122 A CA 1.920 53.980 52.037 0.038 0.000 0.786 122 A CB -0.325 18.700 19.000 0.042 0.000 0.804 122 A HN 0.556 nan 8.150 nan 0.000 0.479 123 E N 0.949 121.172 120.200 0.039 0.000 2.110 123 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 123 E C 1.414 178.056 176.600 0.070 0.000 0.988 123 E CA 1.400 57.825 56.400 0.042 0.000 0.804 123 E CB -0.146 29.603 29.700 0.081 0.000 0.745 123 E HN 0.772 nan 8.360 nan 0.000 0.458 124 E N 0.191 120.429 120.200 0.064 0.000 2.204 124 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 124 E C 2.199 178.828 176.600 0.050 0.000 0.990 124 E CA 0.727 57.163 56.400 0.059 0.000 0.821 124 E CB 0.070 29.797 29.700 0.045 0.000 0.750 124 E HN 0.323 nan 8.360 nan 0.000 0.477 125 L N 0.096 121.348 121.223 0.048 0.000 2.056 125 L HA -0.128 4.212 4.340 -0.000 0.000 0.202 125 L C 2.187 179.084 176.870 0.044 0.000 1.086 125 L CA 0.272 55.140 54.840 0.047 0.000 0.758 125 L CB -0.456 41.640 42.059 0.062 0.000 0.912 125 L HN 0.155 nan 8.230 nan 0.000 0.446 126 L N 0.391 121.640 121.223 0.044 0.000 2.151 126 L HA -0.284 4.056 4.340 -0.000 0.000 0.215 126 L C 2.803 179.699 176.870 0.043 0.000 1.084 126 L CA 2.138 57.001 54.840 0.038 0.000 0.764 126 L CB -1.950 40.116 42.059 0.012 0.000 0.891 126 L HN 0.332 nan 8.230 nan 0.000 0.435 127 A N -0.457 122.400 122.820 0.061 0.000 1.877 127 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 127 A C 2.007 179.618 177.584 0.045 0.000 1.186 127 A CA 1.147 53.233 52.037 0.082 0.000 0.620 127 A CB -0.497 18.569 19.000 0.110 0.000 0.822 127 A HN 0.555 nan 8.150 nan 0.000 0.443 128 Q N 0.188 120.004 119.800 0.027 0.000 2.491 128 Q HA -0.001 4.338 4.340 -0.000 0.000 0.214 128 Q C 0.613 176.601 176.000 -0.019 0.000 0.970 128 Q CA 0.855 56.659 55.803 0.002 0.000 0.960 128 Q CB -0.184 28.549 28.738 -0.008 0.000 0.996 128 Q HN 0.764 nan 8.270 nan 0.000 0.524 129 S N -1.227 114.469 115.700 -0.006 0.000 3.053 129 S HA 0.268 4.738 4.470 -0.000 0.000 0.255 129 S C -0.515 174.088 174.600 0.006 0.000 0.976 129 S CA -0.574 57.615 58.200 -0.018 0.000 1.159 129 S CB 0.306 63.489 63.200 -0.030 0.000 1.110 129 S HN 0.114 nan 8.310 nan 0.000 0.633 130 L N 3.077 124.311 121.223 0.018 0.000 2.362 130 L HA 0.681 5.021 4.340 -0.000 0.000 0.271 130 L C -0.485 176.399 176.870 0.023 0.000 1.002 130 L CA -0.714 54.142 54.840 0.027 0.000 0.818 130 L CB 1.945 44.029 42.059 0.043 0.000 1.298 130 L HN 0.315 nan 8.230 nan 0.000 0.420 131 K N 4.667 125.077 120.400 0.018 0.000 2.138 131 K HA 0.539 4.859 4.320 -0.000 0.000 0.251 131 K C -2.455 174.156 176.600 0.017 0.000 1.015 131 K CA -1.397 54.898 56.287 0.013 0.000 0.917 131 K CB -0.027 32.477 32.500 0.007 0.000 1.021 131 K HN 0.429 nan 8.250 nan 0.000 0.485 132 P HA 0.001 nan 4.420 nan 0.000 0.269 132 P C 0.341 177.646 177.300 0.009 0.000 1.209 132 P CA 0.642 63.747 63.100 0.009 0.000 0.776 132 P CB 0.465 32.165 31.700 0.001 0.000 0.876 133 G N 1.536 110.342 108.800 0.011 0.000 2.225 133 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.267 133 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.267 133 G C 0.515 175.423 174.900 0.013 0.000 1.024 133 G CA 0.034 45.139 45.100 0.010 0.000 0.784 133 G HN 0.930 nan 8.290 nan 0.000 0.507 134 G N -1.281 107.534 108.800 0.025 0.000 2.462 134 G HA2 0.694 4.654 3.960 -0.000 0.000 0.319 134 G HA3 0.694 4.654 3.960 -0.000 0.000 0.319 134 G C 0.413 175.327 174.900 0.024 0.000 1.171 134 G CA -0.905 44.207 45.100 0.020 0.000 0.920 134 G HN 0.445 nan 8.290 nan 0.000 0.499 138 I N 1.810 122.335 120.570 -0.074 0.000 2.497 138 I HA 0.474 4.644 4.170 -0.000 0.000 0.284 138 I C 0.526 176.600 176.117 -0.071 0.000 1.060 138 I CA -0.436 60.836 61.300 -0.047 0.000 1.071 138 I CB 1.934 39.897 38.000 -0.062 0.000 1.216 138 I HN 0.675 nan 8.210 nan 0.000 0.442 139 G N 4.741 113.446 108.800 -0.158 0.000 2.350 139 G HA2 0.488 4.448 3.960 -0.000 0.000 0.306 139 G HA3 0.488 4.448 3.960 -0.000 0.000 0.306 139 G C -0.422 174.266 174.900 -0.354 0.000 1.094 139 G CA -0.020 44.773 45.100 -0.512 0.000 0.953 139 G HN 0.533 nan 8.290 nan 0.000 0.420 140 E N 3.382 123.305 120.200 -0.463 0.000 2.275 140 E HA 0.503 4.853 4.350 -0.000 0.000 0.270 140 E C -2.653 173.816 176.600 -0.218 0.000 0.882 140 E CA -2.145 54.161 56.400 -0.156 0.000 0.758 140 E CB 3.040 32.779 29.700 0.066 0.000 1.195 140 E HN 0.277 nan 8.360 nan 0.000 0.419 141 P HA 0.275 nan 4.420 nan 0.000 0.276 141 P C -1.079 176.086 177.300 -0.225 0.000 1.252 141 P CA -0.138 62.883 63.100 -0.132 0.000 0.802 141 P CB 0.590 32.062 31.700 -0.380 0.000 1.035 142 Y N -3.715 116.276 120.300 -0.514 0.000 2.788 142 Y HA 0.524 5.074 4.550 -0.000 0.000 0.335 142 Y C -1.732 173.965 175.900 -0.338 0.000 1.287 142 Y CA -1.602 56.265 58.100 -0.390 0.000 1.068 142 Y CB 0.289 38.719 38.460 -0.050 0.000 1.340 142 Y HN 0.246 nan 8.280 nan 0.000 0.449 143 W N 3.454 124.868 121.300 0.190 0.000 2.318 143 W HA 0.492 5.152 4.660 -0.000 0.000 0.362 143 W C 1.597 178.222 176.519 0.176 0.000 0.978 143 W CA -0.454 56.973 57.345 0.137 0.000 1.509 143 W CB 1.183 30.761 29.460 0.196 0.000 1.437 143 W HN 0.697 nan 8.180 nan 0.000 0.361 144 R N 1.668 122.308 120.500 0.233 0.000 2.159 144 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 144 R C 0.283 176.741 176.300 0.263 0.000 1.131 144 R CA 1.397 57.636 56.100 0.232 0.000 0.982 144 R CB 0.169 30.523 30.300 0.091 0.000 0.868 144 R HN 0.518 nan 8.270 nan 0.000 0.453 145 Q N 0.254 120.227 119.800 0.288 0.000 2.380 145 Q HA 0.189 4.528 4.340 -0.000 0.000 0.245 145 Q C -1.504 174.574 176.000 0.131 0.000 0.893 145 Q CA -0.452 55.461 55.803 0.184 0.000 0.922 145 Q CB 1.370 30.178 28.738 0.116 0.000 1.432 145 Q HN 0.172 nan 8.270 nan 0.000 0.434 146 L N 5.765 127.002 121.223 0.022 0.000 2.578 146 L HA 0.090 4.430 4.340 -0.000 0.000 0.279 146 L C -1.720 174.993 176.870 -0.262 0.000 1.227 146 L CA -0.848 53.849 54.840 -0.237 0.000 0.900 146 L CB 0.112 42.063 42.059 -0.180 0.000 1.144 146 L HN 0.469 nan 8.230 nan 0.000 0.496 147 P HA -0.017 nan 4.420 nan 0.000 0.265 147 P C 0.410 177.596 177.300 -0.190 0.000 1.222 147 P CA -0.059 62.866 63.100 -0.291 0.000 0.767 147 P CB 1.130 32.577 31.700 -0.422 0.000 0.801 148 A N 4.510 127.274 122.820 -0.093 0.000 2.001 148 A HA -0.186 4.134 4.320 -0.000 0.000 0.224 148 A C 1.157 178.699 177.584 -0.070 0.000 1.203 148 A CA 2.351 54.351 52.037 -0.062 0.000 0.667 148 A CB -1.285 17.701 19.000 -0.023 0.000 0.823 148 A HN 0.716 nan 8.150 nan 0.000 0.473 149 T N -6.351 108.155 114.554 -0.079 0.000 2.868 149 T HA 0.496 4.846 4.350 -0.000 0.000 0.306 149 T C 0.340 174.985 174.700 -0.091 0.000 1.224 149 T CA -0.178 61.878 62.100 -0.073 0.000 1.012 149 T CB 1.439 70.280 68.868 -0.045 0.000 1.221 149 T HN 0.076 nan 8.240 nan 0.000 0.499 150 E N 1.080 121.235 120.200 -0.076 0.000 2.065 150 E HA -0.256 4.094 4.350 -0.000 0.000 0.201 150 E C 1.944 178.506 176.600 -0.064 0.000 1.016 150 E CA 2.414 58.775 56.400 -0.066 0.000 0.818 150 E CB -0.236 29.439 29.700 -0.043 0.000 0.749 150 E HN 0.952 nan 8.360 nan 0.000 0.453 151 E N 0.742 120.902 120.200 -0.067 0.000 2.086 151 E HA -0.225 4.125 4.350 -0.000 0.000 0.200 151 E C 2.187 178.691 176.600 -0.160 0.000 1.012 151 E CA 1.586 57.933 56.400 -0.089 0.000 0.812 151 E CB -0.490 29.165 29.700 -0.076 0.000 0.743 151 E HN 0.173 nan 8.360 nan 0.000 0.453 152 I N 1.948 122.419 120.570 -0.165 0.000 2.151 152 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 152 I C 2.735 178.739 176.117 -0.187 0.000 1.080 152 I CA 1.683 62.835 61.300 -0.247 0.000 1.339 152 I CB -1.548 36.414 38.000 -0.064 0.000 1.039 152 I HN 0.287 nan 8.210 nan 0.000 0.409 153 A N 0.228 123.002 122.820 -0.077 0.000 2.019 153 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 153 A C 2.212 179.870 177.584 0.124 0.000 1.164 153 A CA 1.332 53.409 52.037 0.067 0.000 0.644 153 A CB -0.532 18.466 19.000 -0.003 0.000 0.805 153 A HN 0.599 nan 8.150 nan 0.000 0.449 154 Q N -0.746 119.058 119.800 0.007 0.000 2.187 154 Q HA 0.050 4.390 4.340 -0.000 0.000 0.199 154 Q C 2.375 178.366 176.000 -0.015 0.000 0.957 154 Q CA 0.943 56.757 55.803 0.019 0.000 0.857 154 Q CB -0.311 28.418 28.738 -0.016 0.000 0.929 154 Q HN 0.662 nan 8.270 nan 0.000 0.453 155 A N 0.875 123.595 122.820 -0.167 0.000 1.873 155 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 155 A C 2.278 179.820 177.584 -0.070 0.000 1.186 155 A CA 1.137 53.010 52.037 -0.273 0.000 0.616 155 A CB -0.965 17.477 19.000 -0.930 0.000 0.823 155 A HN 0.499 nan 8.150 nan 0.000 0.442 156 C N -1.228 118.073 119.300 0.001 0.000 2.399 156 C HA 0.233 4.693 4.460 -0.000 0.000 0.296 156 C C 1.964 177.164 174.990 0.350 0.000 1.415 156 C CA 0.763 59.876 59.018 0.158 0.000 1.798 156 C CB -1.559 26.378 27.740 0.327 0.000 1.802 156 C HN 1.248 nan 8.230 nan 0.000 0.549 157 G N -0.849 108.119 108.800 0.281 0.000 2.135 157 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.183 157 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.183 157 G C -0.233 174.833 174.900 0.276 0.000 1.004 157 G CA 0.086 45.357 45.100 0.285 0.000 0.677 157 G HN 0.411 nan 8.290 nan 0.000 0.512 158 V N 0.280 120.356 119.914 0.269 0.000 2.769 158 V HA 0.642 4.762 4.120 -0.000 0.000 0.312 158 V C 1.520 177.683 176.094 0.114 0.000 1.061 158 V CA 0.243 62.655 62.300 0.188 0.000 0.931 158 V CB 1.596 33.589 31.823 0.283 0.000 1.010 158 V HN 0.195 nan 8.190 nan 0.000 0.433 159 S N 1.590 117.313 115.700 0.039 0.000 2.351 159 S HA -0.083 4.387 4.470 -0.000 0.000 0.220 159 S C 0.827 175.450 174.600 0.039 0.000 1.035 159 S CA 1.859 60.074 58.200 0.024 0.000 1.031 159 S CB -0.035 63.158 63.200 -0.011 0.000 0.928 159 S HN 0.833 nan 8.310 nan 0.000 0.433 160 S N -1.646 114.084 115.700 0.049 0.000 2.596 160 S HA 0.347 4.817 4.470 -0.000 0.000 0.270 160 S C 0.731 175.417 174.600 0.143 0.000 1.155 160 S CA -0.432 57.807 58.200 0.065 0.000 0.827 160 S CB 1.118 64.335 63.200 0.028 0.000 1.130 160 S HN 0.201 nan 8.310 nan 0.000 0.467 161 T N 2.098 116.708 114.554 0.093 0.000 2.778 161 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 161 T C 1.818 176.680 174.700 0.270 0.000 1.050 161 T CA 1.943 64.097 62.100 0.091 0.000 1.137 161 T CB -0.627 68.167 68.868 -0.124 0.000 0.860 161 T HN 0.815 nan 8.240 nan 0.000 0.468 162 S N 1.295 117.083 115.700 0.146 0.000 2.603 162 S HA -0.050 4.420 4.470 -0.000 0.000 0.229 162 S C 1.110 175.773 174.600 0.105 0.000 0.972 162 S CA 0.579 58.858 58.200 0.132 0.000 0.935 162 S CB -0.351 62.883 63.200 0.057 0.000 0.769 162 S HN 0.370 nan 8.310 nan 0.000 0.536 163 D N 0.590 121.031 120.400 0.069 0.000 2.149 163 D HA 0.175 4.815 4.640 -0.000 0.000 0.201 163 D C -0.087 176.008 176.300 -0.342 0.000 0.972 163 D CA 0.994 54.851 54.000 -0.238 0.000 0.835 163 D CB 0.027 40.530 40.800 -0.495 0.000 0.966 163 D HN 0.418 nan 8.370 nan 0.000 0.476 164 F N -0.589 119.447 119.950 0.143 0.000 2.618 164 F HA 0.523 5.049 4.527 -0.000 0.000 0.332 164 F C -0.028 175.890 175.800 0.198 0.000 1.061 164 F CA -1.217 56.726 58.000 -0.094 0.000 0.974 164 F CB 0.966 39.467 39.000 -0.832 0.000 1.310 164 F HN -0.352 nan 8.300 nan 0.000 0.491 165 L N 0.193 121.628 121.223 0.353 0.000 2.319 165 L HA 0.616 4.955 4.340 -0.000 0.000 0.267 165 L C 0.267 177.366 176.870 0.383 0.000 1.011 165 L CA -1.098 53.938 54.840 0.326 0.000 0.818 165 L CB 1.920 44.054 42.059 0.125 0.000 1.316 165 L HN 0.751 nan 8.230 nan 0.000 0.432 166 T N -1.771 112.988 114.554 0.343 0.000 2.701 166 T HA 0.085 4.435 4.350 -0.000 0.000 0.303 166 T C 0.912 175.747 174.700 0.225 0.000 1.030 166 T CA -0.451 61.858 62.100 0.348 0.000 1.010 166 T CB 0.772 69.784 68.868 0.240 0.000 1.007 166 T HN 0.460 nan 8.240 nan 0.000 0.532 167 L N 1.746 123.100 121.223 0.219 0.000 1.994 167 L HA 0.110 4.450 4.340 -0.000 0.000 0.208 167 L C -0.486 176.356 176.870 -0.047 0.000 1.071 167 L CA 1.603 56.399 54.840 -0.074 0.000 0.745 167 L CB -1.688 40.343 42.059 -0.047 0.000 0.892 167 L HN 0.608 nan 8.230 nan 0.000 0.431 168 P HA -0.112 nan 4.420 nan 0.000 0.218 168 P C 1.640 178.933 177.300 -0.012 0.000 1.149 168 P CA 1.895 65.005 63.100 0.016 0.000 0.817 168 P CB -0.351 31.374 31.700 0.042 0.000 0.785 169 G N 0.434 109.236 108.800 0.003 0.000 2.422 169 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.218 169 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.218 169 G C 1.518 176.353 174.900 -0.108 0.000 1.146 169 G CA 0.452 45.540 45.100 -0.019 0.000 0.769 169 G HN 0.226 nan 8.290 nan 0.000 0.547 170 L N 1.400 122.527 121.223 -0.161 0.000 2.109 170 L HA 0.037 4.376 4.340 -0.000 0.000 0.207 170 L C 2.993 179.598 176.870 -0.442 0.000 1.086 170 L CA 1.880 56.497 54.840 -0.371 0.000 0.760 170 L CB -0.454 41.375 42.059 -0.384 0.000 0.910 170 L HN 0.193 nan 8.230 nan 0.000 0.437 171 V N -2.410 117.380 119.914 -0.206 0.000 2.515 171 V HA 0.013 4.133 4.120 -0.000 0.000 0.250 171 V C 2.258 178.344 176.094 -0.013 0.000 1.058 171 V CA 1.578 63.862 62.300 -0.027 0.000 1.064 171 V CB -1.736 30.107 31.823 0.033 0.000 0.675 171 V HN 0.382 nan 8.190 nan 0.000 0.461 172 G N -0.256 108.507 108.800 -0.062 0.000 2.422 172 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.218 172 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.218 172 G C 1.689 176.547 174.900 -0.071 0.000 1.140 172 G CA 1.023 46.100 45.100 -0.039 0.000 0.775 172 G HN 0.881 nan 8.290 nan 0.000 0.545 173 A N 0.648 123.355 122.820 -0.188 0.000 1.873 173 A HA 0.169 4.488 4.320 -0.000 0.000 0.215 173 A C 2.098 179.576 177.584 -0.177 0.000 1.186 173 A CA 1.214 53.104 52.037 -0.245 0.000 0.616 173 A CB -0.515 18.226 19.000 -0.432 0.000 0.823 173 A HN 0.239 nan 8.150 nan 0.000 0.442 174 F N 0.489 120.382 119.950 -0.096 0.000 2.126 174 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 174 F C 2.076 177.906 175.800 0.051 0.000 1.096 174 F CA 1.535 59.507 58.000 -0.047 0.000 1.255 174 F CB -0.893 38.022 39.000 -0.142 0.000 0.997 174 F HN 0.460 nan 8.300 nan 0.000 0.479 175 D N 0.037 120.554 120.400 0.194 0.000 2.084 175 D HA -0.197 4.442 4.640 -0.000 0.000 0.194 175 D C 1.315 177.665 176.300 0.084 0.000 0.990 175 D CA 1.643 55.717 54.000 0.123 0.000 0.826 175 D CB -0.236 40.608 40.800 0.073 0.000 0.971 175 D HN 0.067 nan 8.370 nan 0.000 0.453 176 D N -0.234 120.196 120.400 0.050 0.000 2.379 176 D HA -0.045 4.595 4.640 -0.000 0.000 0.243 176 D C 1.020 177.346 176.300 0.043 0.000 1.088 176 D CA 0.206 54.222 54.000 0.027 0.000 0.925 176 D CB 0.269 41.070 40.800 0.001 0.000 0.888 176 D HN 0.351 nan 8.370 nan 0.000 0.529 177 L N -1.281 120.002 121.223 0.101 0.000 2.858 177 L HA 0.227 4.566 4.340 -0.000 0.000 0.251 177 L C 1.586 178.476 176.870 0.032 0.000 1.149 177 L CA 0.498 55.425 54.840 0.144 0.000 0.955 177 L CB 0.411 42.663 42.059 0.322 0.000 1.289 177 L HN 0.191 nan 8.230 nan 0.000 0.542 178 G N -0.534 108.257 108.800 -0.015 0.000 2.254 178 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.225 178 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.225 178 G C 0.066 174.840 174.900 -0.211 0.000 1.003 178 G CA -0.147 44.847 45.100 -0.176 0.000 0.622 178 G HN 0.271 nan 8.290 nan 0.000 0.507 179 Y N 2.495 122.816 120.300 0.035 0.000 2.307 179 Y HA 0.526 5.076 4.550 -0.000 0.000 0.324 179 Y C 0.425 176.332 175.900 0.012 0.000 1.238 179 Y CA -0.470 57.640 58.100 0.015 0.000 1.280 179 Y CB 0.771 39.231 38.460 0.000 0.000 1.248 179 Y HN 0.300 nan 8.280 nan 0.000 0.508 180 D N -0.843 119.646 120.400 0.148 0.000 2.256 180 D HA 0.368 5.008 4.640 -0.000 0.000 0.246 180 D C -1.026 175.305 176.300 0.052 0.000 1.042 180 D CA -0.807 53.243 54.000 0.084 0.000 0.841 180 D CB 1.401 42.229 40.800 0.046 0.000 1.223 180 D HN 0.207 nan 8.370 nan 0.000 0.470 181 V N 2.151 122.086 119.914 0.035 0.000 2.421 181 V HA 0.064 4.184 4.120 -0.000 0.000 0.271 181 V C 1.535 177.636 176.094 0.013 0.000 1.031 181 V CA -0.191 62.113 62.300 0.007 0.000 1.032 181 V CB 0.592 32.444 31.823 0.050 0.000 1.009 181 V HN 0.643 nan 8.190 nan 0.000 0.477 182 V N 0.805 120.716 119.914 -0.005 0.000 3.565 182 V HA 0.465 4.585 4.120 -0.000 0.000 0.260 182 V C 0.589 176.674 176.094 -0.014 0.000 1.231 182 V CA 0.606 62.902 62.300 -0.007 0.000 1.100 182 V CB 0.220 32.036 31.823 -0.012 0.000 0.807 182 V HN 0.732 nan 8.190 nan 0.000 0.454 186 L N 3.124 124.372 121.223 0.040 0.000 2.431 186 L HA 0.940 5.280 4.340 -0.000 0.000 0.260 186 L C 0.819 177.865 176.870 0.293 0.000 1.098 186 L CA -0.456 54.483 54.840 0.166 0.000 0.800 186 L CB 1.252 43.405 42.059 0.157 0.000 1.210 186 L HN 0.709 nan 8.230 nan 0.000 0.465 187 A N 0.436 123.493 122.820 0.396 0.000 2.279 187 A HA 0.572 4.892 4.320 -0.000 0.000 0.303 187 A C -0.988 176.762 177.584 0.276 0.000 1.108 187 A CA -0.541 51.687 52.037 0.319 0.000 0.830 187 A CB 0.535 19.716 19.000 0.302 0.000 1.106 187 A HN 0.778 nan 8.150 nan 0.000 0.493 188 D N 0.032 120.561 120.400 0.216 0.000 2.423 188 D HA 0.232 4.871 4.640 -0.000 0.000 0.235 188 D C 0.382 176.870 176.300 0.312 0.000 1.011 188 D CA -0.639 53.499 54.000 0.231 0.000 0.963 188 D CB 0.520 41.399 40.800 0.131 0.000 1.349 188 D HN 0.358 nan 8.370 nan 0.000 0.508 189 Q N 0.172 120.140 119.800 0.279 0.000 2.082 189 Q HA -0.278 4.062 4.340 -0.000 0.000 0.211 189 Q C 1.545 177.714 176.000 0.282 0.000 1.002 189 Q CA 2.353 58.331 55.803 0.292 0.000 0.868 189 Q CB -0.460 28.380 28.738 0.171 0.000 0.931 189 Q HN 0.723 nan 8.270 nan 0.000 0.414 190 E N 0.148 120.451 120.200 0.172 0.000 2.086 190 E HA -0.176 4.174 4.350 -0.000 0.000 0.200 190 E C 1.983 178.648 176.600 0.108 0.000 1.012 190 E CA 1.999 58.468 56.400 0.115 0.000 0.812 190 E CB -0.945 28.792 29.700 0.061 0.000 0.743 190 E HN 0.411 nan 8.360 nan 0.000 0.453 191 G N -0.721 108.137 108.800 0.097 0.000 2.440 191 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 191 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 191 G C 1.422 176.336 174.900 0.023 0.000 1.154 191 G CA 0.919 46.026 45.100 0.011 0.000 0.767 191 G HN 0.407 nan 8.290 nan 0.000 0.552 192 W N 1.218 122.574 121.300 0.093 0.000 2.378 192 W HA 0.032 4.691 4.660 -0.000 0.000 0.313 192 W C 2.506 179.047 176.519 0.036 0.000 1.197 192 W CA 0.896 58.323 57.345 0.136 0.000 1.304 192 W CB -0.021 29.601 29.460 0.271 0.000 1.148 192 W HN 0.117 nan 8.180 nan 0.000 0.494 193 D N 0.024 120.618 120.400 0.322 0.000 2.137 193 D HA -0.221 4.419 4.640 -0.000 0.000 0.189 193 D C 2.087 178.310 176.300 -0.128 0.000 0.998 193 D CA 1.457 55.506 54.000 0.081 0.000 0.839 193 D CB -0.814 40.067 40.800 0.136 0.000 0.962 193 D HN 0.019 nan 8.370 nan 0.000 0.446 194 R N -0.016 120.441 120.500 -0.072 0.000 2.140 194 R HA -0.222 4.118 4.340 -0.000 0.000 0.250 194 R C 2.384 178.550 176.300 -0.224 0.000 1.150 194 R CA 1.178 57.185 56.100 -0.155 0.000 0.966 194 R CB -1.242 28.990 30.300 -0.114 0.000 0.869 194 R HN 0.456 nan 8.270 nan 0.000 0.445 195 Y N 1.614 121.760 120.300 -0.257 0.000 2.243 195 Y HA -0.071 4.479 4.550 -0.000 0.000 0.293 195 Y C 2.182 177.975 175.900 -0.179 0.000 1.124 195 Y CA 1.282 59.259 58.100 -0.205 0.000 1.159 195 Y CB 0.092 38.373 38.460 -0.298 0.000 1.008 195 Y HN -0.083 nan 8.280 nan 0.000 0.527 196 E N 0.440 120.318 120.200 -0.537 0.000 2.033 196 E HA -0.062 4.288 4.350 -0.000 0.000 0.189 196 E C 2.432 178.214 176.600 -1.364 0.000 0.979 196 E CA 1.054 56.937 56.400 -0.861 0.000 0.802 196 E CB -0.768 28.278 29.700 -1.090 0.000 0.763 196 E HN 0.511 nan 8.360 nan 0.000 0.449 197 A N 1.811 123.804 122.820 -1.379 0.000 1.865 197 A HA -0.180 4.139 4.320 -0.000 0.000 0.217 197 A C 2.460 179.470 177.584 -0.956 0.000 1.191 197 A CA 2.615 53.664 52.037 -1.646 0.000 0.623 197 A CB -0.927 17.596 19.000 -0.795 0.000 0.826 197 A HN 0.270 nan 8.150 nan 0.000 0.444 198 A N -0.289 122.173 122.820 -0.597 0.000 1.958 198 A HA -0.273 4.047 4.320 -0.000 0.000 0.221 198 A C 2.088 179.529 177.584 -0.238 0.000 1.178 198 A CA 2.157 53.969 52.037 -0.375 0.000 0.642 198 A CB -0.564 18.135 19.000 -0.502 0.000 0.816 198 A HN 0.601 nan 8.150 nan 0.000 0.453 199 K N -1.240 118.964 120.400 -0.326 0.000 2.103 199 K HA -0.198 4.121 4.320 -0.000 0.000 0.207 199 K C 1.852 178.455 176.600 0.004 0.000 1.048 199 K CA 1.530 57.700 56.287 -0.195 0.000 0.930 199 K CB -0.270 32.032 32.500 -0.330 0.000 0.716 199 K HN 0.773 nan 8.250 nan 0.000 0.444 200 W N 0.943 122.193 121.300 -0.084 0.000 2.355 200 W HA -0.143 4.516 4.660 -0.000 0.000 0.309 200 W C 2.024 178.525 176.519 -0.030 0.000 1.206 200 W CA 0.197 57.510 57.345 -0.053 0.000 1.284 200 W CB -1.307 28.128 29.460 -0.043 0.000 1.145 200 W HN 0.091 nan 8.180 nan 0.000 0.502 201 L N 0.780 122.111 121.223 0.180 0.000 2.056 201 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 201 L C 1.359 178.279 176.870 0.083 0.000 1.078 201 L CA 1.694 56.597 54.840 0.105 0.000 0.749 201 L CB -1.273 40.811 42.059 0.042 0.000 0.901 201 L HN -0.263 nan 8.230 nan 0.000 0.433 205 R N -0.120 120.455 120.500 0.123 0.000 2.173 205 R HA 0.109 4.448 4.340 -0.000 0.000 0.208 205 R C 1.389 177.769 176.300 0.133 0.000 1.035 205 R CA 1.113 57.275 56.100 0.103 0.000 1.004 205 R CB -0.428 29.929 30.300 0.095 0.000 0.917 205 R HN 0.335 nan 8.270 nan 0.000 0.462 206 W N 0.615 121.916 121.300 0.001 0.000 2.453 206 W HA -0.069 4.591 4.660 -0.000 0.000 0.289 206 W C 0.924 177.439 176.519 -0.008 0.000 1.215 206 W CA 0.455 57.800 57.345 -0.001 0.000 1.297 206 W CB -0.041 29.417 29.460 -0.004 0.000 1.113 206 W HN -0.055 nan 8.180 nan 0.000 0.551 207 L N 1.256 122.608 121.223 0.215 0.000 2.362 207 L HA -0.112 4.228 4.340 -0.000 0.000 0.219 207 L C 1.916 178.780 176.870 -0.011 0.000 1.134 207 L CA 1.761 56.663 54.840 0.104 0.000 0.807 207 L CB -0.733 41.392 42.059 0.110 0.000 0.927 207 L HN -0.023 nan 8.230 nan 0.000 0.447 208 E N -2.116 118.069 120.200 -0.025 0.000 2.481 208 E HA 0.187 4.537 4.350 -0.000 0.000 0.198 208 E C 1.678 178.221 176.600 -0.095 0.000 1.027 208 E CA 0.491 56.864 56.400 -0.045 0.000 0.900 208 E CB 0.358 30.049 29.700 -0.015 0.000 0.993 208 E HN 0.411 nan 8.360 nan 0.000 0.482 209 A N 0.956 123.671 122.820 -0.174 0.000 2.167 209 A HA 0.123 4.443 4.320 -0.000 0.000 0.208 209 A C 0.487 177.861 177.584 -0.351 0.000 1.198 209 A CA 0.052 51.945 52.037 -0.240 0.000 0.863 209 A CB 0.248 19.092 19.000 -0.259 0.000 0.904 209 A HN 0.066 nan 8.150 nan 0.000 0.484 210 N N -0.366 118.067 118.700 -0.445 0.000 2.646 210 N HA 0.188 4.928 4.740 -0.000 0.000 0.296 210 N C -2.302 173.083 175.510 -0.210 0.000 1.886 210 N CA -0.830 51.969 53.050 -0.419 0.000 0.855 210 N CB 1.173 39.193 38.487 -0.779 0.000 1.336 210 N HN 0.171 nan 8.380 nan 0.000 0.496 211 P HA -0.081 nan 4.420 nan 0.000 0.216 211 P C -0.275 177.011 177.300 -0.023 0.000 1.153 211 P CA 1.227 64.297 63.100 -0.050 0.000 0.844 211 P CB 0.307 31.981 31.700 -0.042 0.000 0.787 212 D N 0.637 121.017 120.400 -0.034 0.000 2.881 212 D HA 0.143 4.783 4.640 -0.000 0.000 0.240 212 D C -0.037 176.261 176.300 -0.002 0.000 1.249 212 D CA 0.323 54.315 54.000 -0.013 0.000 0.839 212 D CB -0.115 40.674 40.800 -0.018 0.000 1.042 212 D HN 0.299 nan 8.370 nan 0.000 0.475 213 D N -0.578 119.831 120.400 0.016 0.000 2.566 213 D HA 0.161 4.800 4.640 -0.000 0.000 0.254 213 D C -0.779 175.587 176.300 0.110 0.000 1.090 213 D CA -0.658 53.374 54.000 0.052 0.000 1.034 213 D CB 1.839 42.664 40.800 0.042 0.000 1.434 213 D HN -0.299 nan 8.370 nan 0.000 0.509 214 D N 0.484 120.973 120.400 0.148 0.000 2.283 214 D HA 0.216 4.855 4.640 -0.000 0.000 0.248 214 D C -0.187 176.314 176.300 0.335 0.000 1.072 214 D CA 0.005 54.119 54.000 0.190 0.000 0.929 214 D CB 0.689 41.577 40.800 0.148 0.000 1.182 214 D HN 0.608 nan 8.370 nan 0.000 0.433 215 F N 0.326 120.337 119.950 0.101 0.000 2.803 215 F HA -0.286 4.241 4.527 -0.000 0.000 0.323 215 F C -0.050 175.846 175.800 0.160 0.000 1.033 215 F CA 0.313 58.375 58.000 0.103 0.000 1.066 215 F CB -0.674 38.380 39.000 0.090 0.000 1.283 215 F HN 0.461 nan 8.300 nan 0.000 0.816 216 A N 1.440 124.307 122.820 0.078 0.000 1.895 216 A HA 0.637 4.957 4.320 -0.000 0.000 0.198 216 A C 1.535 179.114 177.584 -0.009 0.000 1.709 216 A CA 0.542 52.612 52.037 0.056 0.000 1.194 216 A CB -0.436 18.638 19.000 0.124 0.000 1.260 216 A HN 1.135 nan 8.150 nan 0.000 0.441 217 A N -0.116 122.715 122.820 0.018 0.000 2.239 217 A HA 0.151 4.470 4.320 -0.000 0.000 0.209 217 A C 1.543 179.116 177.584 -0.018 0.000 1.171 217 A CA 1.323 53.367 52.037 0.010 0.000 0.768 217 A CB -0.186 18.835 19.000 0.035 0.000 0.790 217 A HN 0.340 nan 8.150 nan 0.000 0.478 218 E N -0.926 119.223 120.200 -0.085 0.000 2.290 218 E HA 0.038 4.387 4.350 -0.000 0.000 0.199 218 E C 2.018 178.463 176.600 -0.259 0.000 0.912 218 E CA 0.767 57.087 56.400 -0.134 0.000 0.924 218 E CB -0.300 29.349 29.700 -0.086 0.000 0.901 218 E HN 0.307 nan 8.360 nan 0.000 0.487 219 V N 1.912 121.585 119.914 -0.402 0.000 2.515 219 V HA -0.201 3.919 4.120 -0.000 0.000 0.250 219 V C 2.464 178.475 176.094 -0.138 0.000 1.058 219 V CA 1.609 63.710 62.300 -0.332 0.000 1.064 219 V CB -0.459 31.177 31.823 -0.310 0.000 0.675 219 V HN 0.076 nan 8.190 nan 0.000 0.461 220 R N 1.187 121.635 120.500 -0.087 0.000 2.152 220 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 220 R C 2.004 178.278 176.300 -0.043 0.000 1.117 220 R CA 1.696 57.773 56.100 -0.039 0.000 0.981 220 R CB -0.657 29.632 30.300 -0.018 0.000 0.870 220 R HN 0.457 nan 8.270 nan 0.000 0.451 221 A N 0.163 122.952 122.820 -0.052 0.000 1.898 221 A HA -0.012 4.308 4.320 -0.000 0.000 0.214 221 A C 1.987 179.552 177.584 -0.033 0.000 1.183 221 A CA 1.006 53.023 52.037 -0.032 0.000 0.622 221 A CB -0.457 18.533 19.000 -0.018 0.000 0.824 221 A HN 0.296 nan 8.150 nan 0.000 0.444 222 E N -0.011 120.161 120.200 -0.047 0.000 2.021 222 E HA -0.206 4.143 4.350 -0.000 0.000 0.200 222 E C 1.953 178.533 176.600 -0.032 0.000 1.015 222 E CA 1.473 57.858 56.400 -0.025 0.000 0.824 222 E CB -0.651 29.026 29.700 -0.039 0.000 0.762 222 E HN 0.410 nan 8.360 nan 0.000 0.454 223 L N 1.752 122.949 121.223 -0.044 0.000 2.189 223 L HA -0.190 4.149 4.340 -0.000 0.000 0.214 223 L C 1.527 178.327 176.870 -0.117 0.000 1.097 223 L CA 1.677 56.475 54.840 -0.070 0.000 0.764 223 L CB -0.695 41.345 42.059 -0.033 0.000 0.900 223 L HN 0.061 nan 8.230 nan 0.000 0.436 224 N N -0.723 117.929 118.700 -0.080 0.000 2.331 224 N HA -0.070 4.670 4.740 -0.000 0.000 0.180 224 N C 1.625 177.080 175.510 -0.092 0.000 1.019 224 N CA 1.704 54.706 53.050 -0.080 0.000 0.881 224 N CB -0.036 38.423 38.487 -0.047 0.000 0.972 224 N HN 0.709 nan 8.380 nan 0.000 0.435 225 I N -4.726 115.797 120.570 -0.079 0.000 3.883 225 I HA 0.412 4.581 4.170 -0.000 0.000 0.305 225 I C 1.916 177.987 176.117 -0.076 0.000 1.247 225 I CA 0.018 61.284 61.300 -0.057 0.000 1.350 225 I CB -0.371 37.629 38.000 0.001 0.000 1.194 225 I HN -0.145 nan 8.210 nan 0.000 0.441 226 A N 2.706 125.479 122.820 -0.078 0.000 1.909 226 A HA -0.169 4.151 4.320 -0.000 0.000 0.221 226 A C 0.168 177.659 177.584 -0.156 0.000 1.223 226 A CA 2.713 54.738 52.037 -0.021 0.000 0.658 226 A CB -2.190 16.837 19.000 0.047 0.000 0.831 226 A HN 0.399 nan 8.150 nan 0.000 0.462 227 P HA -0.104 nan 4.420 nan 0.000 0.216 227 P C 1.617 178.730 177.300 -0.311 0.000 1.153 227 P CA 1.575 64.083 63.100 -0.987 0.000 0.844 227 P CB -0.017 30.914 31.700 -1.282 0.000 0.787 228 K N -0.056 120.208 120.400 -0.228 0.000 2.025 228 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 228 K C 2.345 178.906 176.600 -0.066 0.000 1.049 228 K CA 1.139 57.348 56.287 -0.130 0.000 0.933 228 K CB -0.194 32.247 32.500 -0.099 0.000 0.714 228 K HN -0.178 nan 8.250 nan 0.000 0.438 229 R N -0.451 120.068 120.500 0.031 0.000 2.082 229 R HA -0.225 4.114 4.340 -0.000 0.000 0.234 229 R C 2.345 178.720 176.300 0.125 0.000 1.136 229 R CA 1.966 58.159 56.100 0.154 0.000 0.935 229 R CB -0.622 29.792 30.300 0.189 0.000 0.842 229 R HN 0.281 nan 8.270 nan 0.000 0.430 230 Y N 1.282 121.609 120.300 0.045 0.000 2.014 230 Y HA -0.289 4.261 4.550 -0.000 0.000 0.270 230 Y C 2.186 178.065 175.900 -0.035 0.000 1.145 230 Y CA 2.150 60.272 58.100 0.038 0.000 1.106 230 Y CB -0.865 37.758 38.460 0.272 0.000 0.968 230 Y HN 0.043 nan 8.280 nan 0.000 0.484 231 V N -2.215 117.595 119.914 -0.173 0.000 2.568 231 V HA -0.237 3.882 4.120 -0.000 0.000 0.253 231 V C 1.818 177.701 176.094 -0.352 0.000 1.072 231 V CA 2.610 64.722 62.300 -0.315 0.000 1.084 231 V CB -1.457 30.311 31.823 -0.092 0.000 0.676 231 V HN 0.542 nan 8.190 nan 0.000 0.469 232 T N -0.504 113.814 114.554 -0.393 0.000 2.896 232 T HA 0.079 4.429 4.350 -0.000 0.000 0.263 232 T C 1.441 175.656 174.700 -0.808 0.000 1.050 232 T CA 2.225 63.931 62.100 -0.656 0.000 1.140 232 T CB -0.222 68.078 68.868 -0.947 0.000 0.877 232 T HN 0.716 nan 8.240 nan 0.000 0.457 233 Y N -0.183 120.014 120.300 -0.172 0.000 2.921 233 Y HA 0.585 5.135 4.550 -0.000 0.000 0.246 233 Y C 2.485 178.226 175.900 -0.266 0.000 1.030 233 Y CA -0.347 57.654 58.100 -0.164 0.000 1.338 233 Y CB -0.844 37.556 38.460 -0.099 0.000 1.493 233 Y HN 0.051 nan 8.280 nan 0.000 0.452 234 A N 0.940 123.600 122.820 -0.267 0.000 1.933 234 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 234 A C 2.145 179.354 177.584 -0.624 0.000 1.175 234 A CA 1.906 53.519 52.037 -0.707 0.000 0.628 234 A CB -0.763 17.621 19.000 -1.028 0.000 0.814 234 A HN 0.407 nan 8.150 nan 0.000 0.444 235 R N -0.282 119.759 120.500 -0.764 0.000 2.261 235 R HA -0.133 4.207 4.340 -0.000 0.000 0.236 235 R C 0.251 176.339 176.300 -0.353 0.000 1.141 235 R CA 1.657 57.306 56.100 -0.752 0.000 1.001 235 R CB -0.088 29.674 30.300 -0.896 0.000 0.866 235 R HN 0.595 nan 8.270 nan 0.000 0.468 236 E N -2.089 117.966 120.200 -0.242 0.000 3.306 236 E HA 0.143 4.493 4.350 -0.000 0.000 0.197 236 E C -0.546 176.055 176.600 0.001 0.000 0.980 236 E CA -0.570 55.770 56.400 -0.100 0.000 1.259 236 E CB 0.890 30.546 29.700 -0.074 0.000 1.112 236 E HN 0.242 nan 8.360 nan 0.000 0.458 237 C N -0.396 118.928 119.300 0.041 0.000 3.558 237 C HA 0.246 4.706 4.460 -0.000 0.000 0.564 237 C C 0.103 175.326 174.990 0.387 0.000 1.255 237 C CA -0.461 58.741 59.018 0.307 0.000 2.589 237 C CB 0.016 28.024 27.740 0.447 0.000 3.649 237 C HN 0.314 nan 8.230 nan 0.000 0.478 238 F N 2.841 122.683 119.950 -0.180 0.000 2.557 238 F HA 0.468 4.994 4.527 -0.000 0.000 0.384 238 F C 0.969 176.520 175.800 -0.416 0.000 1.057 238 F CA 0.064 57.792 58.000 -0.453 0.000 1.169 238 F CB -0.285 38.140 39.000 -0.957 0.000 1.070 238 F HN 0.281 nan 8.300 nan 0.000 0.554 239 G N 2.671 111.284 108.800 -0.311 0.000 2.519 239 G HA2 0.552 4.512 3.960 -0.000 0.000 0.307 239 G HA3 0.552 4.512 3.960 -0.000 0.000 0.307 239 G C -2.280 172.361 174.900 -0.431 0.000 1.266 239 G CA -0.593 44.170 45.100 -0.563 0.000 0.970 239 G HN 0.610 nan 8.290 nan 0.000 0.481 240 W N -0.257 120.895 121.300 -0.246 0.000 2.959 240 W HA 0.665 5.325 4.660 -0.000 0.000 0.358 240 W C -0.151 176.498 176.519 0.216 0.000 1.228 240 W CA 0.346 57.700 57.345 0.015 0.000 1.183 240 W CB 2.006 31.367 29.460 -0.164 0.000 1.467 240 W HN 1.378 nan 8.180 nan 0.000 0.578 241 G N 0.791 109.248 108.800 -0.571 0.000 2.358 241 G HA2 0.407 4.367 3.960 -0.000 0.000 0.303 241 G HA3 0.407 4.367 3.960 -0.000 0.000 0.303 241 G C -2.624 171.567 174.900 -1.182 0.000 1.537 241 G CA -0.373 44.327 45.100 -0.666 0.000 0.928 241 G HN 1.151 nan 8.290 nan 0.000 0.656 242 V N 0.394 119.766 119.914 -0.903 0.000 2.472 242 V HA 0.876 4.996 4.120 -0.000 0.000 0.290 242 V C -1.041 174.707 176.094 -0.576 0.000 1.037 242 V CA -0.960 60.965 62.300 -0.625 0.000 0.908 242 V CB 0.947 32.568 31.823 -0.338 0.000 0.985 242 V HN 0.633 nan 8.190 nan 0.000 0.454 243 F N 5.384 125.165 119.950 -0.280 0.000 2.467 243 F HA 0.768 5.295 4.527 -0.000 0.000 0.336 243 F C 0.589 176.198 175.800 -0.319 0.000 1.123 243 F CA -0.476 57.337 58.000 -0.311 0.000 0.964 243 F CB 1.727 40.422 39.000 -0.508 0.000 1.136 243 F HN 0.671 nan 8.300 nan 0.000 0.447 244 A N 5.323 128.101 122.820 -0.071 0.000 2.328 244 A HA 0.832 5.152 4.320 -0.000 0.000 0.284 244 A C -0.827 176.684 177.584 -0.122 0.000 1.160 244 A CA -0.423 51.562 52.037 -0.087 0.000 0.818 244 A CB 0.274 19.240 19.000 -0.056 0.000 1.087 244 A HN 0.811 nan 8.150 nan 0.000 0.504 245 L N 2.932 124.065 121.223 -0.149 0.000 2.408 245 L HA 0.594 4.934 4.340 -0.000 0.000 0.268 245 L C -0.855 176.022 176.870 0.011 0.000 0.986 245 L CA -0.361 54.405 54.840 -0.123 0.000 0.820 245 L CB 2.011 43.874 42.059 -0.327 0.000 1.303 245 L HN 0.561 nan 8.230 nan 0.000 0.411 246 I N 1.919 122.549 120.570 0.100 0.000 2.436 246 I HA 0.495 4.665 4.170 -0.000 0.000 0.289 246 I C 0.476 176.703 176.117 0.184 0.000 1.010 246 I CA -0.602 60.776 61.300 0.130 0.000 1.098 246 I CB 2.136 40.167 38.000 0.050 0.000 1.266 246 I HN 0.747 nan 8.210 nan 0.000 0.434 247 A N 7.251 130.180 122.820 0.183 0.000 2.507 247 A HA 0.372 4.692 4.320 -0.000 0.000 0.235 247 A C 0.299 177.830 177.584 -0.089 0.000 1.070 247 A CA 0.271 52.246 52.037 -0.103 0.000 0.768 247 A CB 0.349 19.231 19.000 -0.197 0.000 1.011 247 A HN 0.799 nan 8.150 nan 0.000 0.502 248 R N -0.073 120.338 120.500 -0.147 0.000 2.867 248 R HA 0.744 5.084 4.340 -0.000 0.000 0.227 248 R C -0.649 175.597 176.300 -0.089 0.000 1.372 248 R CA -0.847 55.203 56.100 -0.085 0.000 1.083 248 R CB 0.277 30.538 30.300 -0.065 0.000 1.596 248 R HN 0.635 nan 8.270 nan 0.000 0.522 249 L N 0.000 121.186 121.223 -0.062 0.000 2.949 249 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 249 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 249 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502