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 1pxn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.217 55.300 -0.138 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 E N 1.240 121.413 120.200 -0.045 0.000 2.482 2 E HA 0.061 4.466 4.350 0.091 0.000 0.200 2 E C 0.238 176.782 176.600 -0.095 0.000 1.147 2 E CA 0.695 57.062 56.400 -0.054 0.000 0.912 2 E CB -0.658 29.015 29.700 -0.046 0.000 0.938 2 E HN 0.556 nan 8.360 nan 0.000 0.519 3 N N -0.376 118.244 118.700 -0.134 0.000 2.205 3 N HA 0.145 4.940 4.740 0.091 0.000 0.201 3 N C -1.028 174.092 175.510 -0.651 0.000 1.128 3 N CA 0.106 52.934 53.050 -0.370 0.000 0.867 3 N CB 0.386 38.597 38.487 -0.460 0.000 0.996 3 N HN 0.119 nan 8.380 nan 0.000 0.503 4 F N 0.732 120.609 119.950 -0.122 0.000 2.563 4 F HA 0.371 4.953 4.527 0.092 0.000 0.316 4 F C -0.045 175.684 175.800 -0.117 0.000 1.076 4 F CA -1.020 56.910 58.000 -0.116 0.000 0.921 4 F CB 1.611 40.531 39.000 -0.133 0.000 1.209 4 F HN -0.165 nan 8.300 nan 0.000 0.462 5 Q N 1.621 121.466 119.800 0.075 0.000 2.309 5 Q HA 0.518 4.913 4.340 0.091 0.000 0.270 5 Q C -1.452 174.547 176.000 -0.001 0.000 1.023 5 Q CA -1.162 54.642 55.803 0.002 0.000 0.758 5 Q CB 2.069 30.791 28.738 -0.027 0.000 1.247 5 Q HN 0.509 nan 8.270 nan 0.000 0.455 6 K N 1.301 121.667 120.400 -0.058 0.000 2.382 6 K HA 0.079 4.454 4.320 0.091 0.000 0.275 6 K C 0.232 176.815 176.600 -0.028 0.000 1.009 6 K CA 0.026 56.264 56.287 -0.083 0.000 0.970 6 K CB 1.512 33.815 32.500 -0.328 0.000 0.934 6 K HN 0.551 nan 8.250 nan 0.000 0.479 7 V N 1.491 121.423 119.914 0.030 0.000 3.359 7 V HA 0.079 4.254 4.120 0.091 0.000 0.245 7 V C -0.675 175.471 176.094 0.087 0.000 1.247 7 V CA 1.015 63.336 62.300 0.035 0.000 1.145 7 V CB 0.043 31.868 31.823 0.003 0.000 0.906 7 V HN 0.980 nan 8.190 nan 0.000 0.464 8 E N 0.176 120.477 120.200 0.168 0.000 2.431 8 E HA 0.228 4.633 4.350 0.091 0.000 0.287 8 E C -1.181 175.574 176.600 0.258 0.000 1.032 8 E CA -0.782 55.735 56.400 0.196 0.000 0.839 8 E CB 0.843 30.613 29.700 0.118 0.000 1.218 8 E HN 0.132 nan 8.360 nan 0.000 0.424 9 K N 3.350 123.858 120.400 0.180 0.000 2.402 9 K HA 0.080 4.455 4.320 0.091 0.000 0.285 9 K C 0.186 176.717 176.600 -0.115 0.000 1.054 9 K CA -0.208 55.975 56.287 -0.173 0.000 1.001 9 K CB 0.403 32.801 32.500 -0.170 0.000 0.946 9 K HN 0.528 nan 8.250 nan 0.000 0.473 10 I N 2.809 123.282 120.570 -0.162 0.000 3.462 10 I HA 0.149 4.374 4.170 0.091 0.000 0.290 10 I C 0.998 177.057 176.117 -0.098 0.000 1.236 10 I CA 0.633 61.899 61.300 -0.057 0.000 1.418 10 I CB 0.112 38.133 38.000 0.034 0.000 1.102 10 I HN 0.794 nan 8.210 nan 0.000 0.441 11 G N 0.188 108.878 108.800 -0.184 0.000 2.576 11 G HA2 0.546 4.560 3.960 0.091 0.000 0.290 11 G HA3 0.546 4.560 3.960 0.091 0.000 0.290 11 G C -1.353 173.420 174.900 -0.211 0.000 1.442 11 G CA -0.443 44.564 45.100 -0.155 0.000 0.792 11 G HN 0.051 nan 8.290 nan 0.000 0.491 12 E N -1.239 118.877 120.200 -0.141 0.000 2.383 12 E HA 0.702 5.107 4.350 0.091 0.000 0.275 12 E C -0.122 176.433 176.600 -0.075 0.000 0.918 12 E CA -0.669 55.656 56.400 -0.125 0.000 0.764 12 E CB 2.783 32.486 29.700 0.005 0.000 1.252 12 E HN 1.022 nan 8.360 nan 0.000 0.449 13 G N -0.118 108.652 108.800 -0.051 0.000 2.494 13 G HA2 0.137 4.152 3.960 0.091 0.000 0.308 13 G HA3 0.137 4.152 3.960 0.091 0.000 0.308 13 G C 0.301 175.145 174.900 -0.094 0.000 1.263 13 G CA -0.157 44.892 45.100 -0.087 0.000 0.840 13 G HN 0.383 nan 8.290 nan 0.000 0.479 14 T N 0.113 114.516 114.554 -0.252 0.000 2.545 14 T HA -0.085 4.320 4.350 0.091 0.000 0.261 14 T C 2.031 176.606 174.700 -0.209 0.000 1.097 14 T CA 2.691 64.615 62.100 -0.294 0.000 1.189 14 T CB -0.627 67.945 68.868 -0.494 0.000 0.863 14 T HN 0.418 nan 8.240 nan 0.000 0.405 15 Y N 1.699 121.970 120.300 -0.048 0.000 2.014 15 Y HA 0.148 4.751 4.550 0.089 0.000 0.272 15 Y C 1.898 177.754 175.900 -0.074 0.000 1.164 15 Y CA 0.839 58.888 58.100 -0.084 0.000 1.114 15 Y CB -1.146 37.294 38.460 -0.034 0.000 0.961 15 Y HN 0.484 nan 8.280 nan 0.000 0.489 16 G N -1.907 106.959 108.800 0.110 0.000 2.588 16 G HA2 0.482 4.496 3.960 0.091 0.000 0.281 16 G HA3 0.482 4.496 3.960 0.091 0.000 0.281 16 G C -1.678 173.078 174.900 -0.241 0.000 1.223 16 G CA -0.395 44.672 45.100 -0.055 0.000 0.871 16 G HN -0.014 nan 8.290 nan 0.000 0.492 17 V N -0.266 119.406 119.914 -0.404 0.000 2.863 17 V HA 0.655 4.830 4.120 0.091 0.000 0.307 17 V C -0.005 175.915 176.094 -0.289 0.000 1.061 17 V CA -0.577 61.421 62.300 -0.503 0.000 1.024 17 V CB 1.574 32.981 31.823 -0.692 0.000 1.049 17 V HN 0.534 nan 8.190 nan 0.000 0.471 18 V N 2.572 122.254 119.914 -0.387 0.000 2.495 18 V HA 0.532 4.707 4.120 0.091 0.000 0.298 18 V C -1.214 174.652 176.094 -0.379 0.000 1.031 18 V CA -0.618 61.551 62.300 -0.218 0.000 0.871 18 V CB 1.482 33.230 31.823 -0.124 0.000 0.988 18 V HN 0.729 nan 8.190 nan 0.000 0.432 19 Y N 2.167 122.485 120.300 0.031 0.000 2.499 19 Y HA 0.500 5.106 4.550 0.092 0.000 0.347 19 Y C 0.177 176.106 175.900 0.049 0.000 0.987 19 Y CA -0.924 57.195 58.100 0.031 0.000 1.044 19 Y CB 1.964 40.434 38.460 0.017 0.000 1.245 19 Y HN 0.496 nan 8.280 nan 0.000 0.461 20 K N 1.955 122.481 120.400 0.210 0.000 2.205 20 K HA 0.824 5.199 4.320 0.091 0.000 0.279 20 K C -1.211 175.406 176.600 0.030 0.000 1.027 20 K CA -0.271 56.052 56.287 0.059 0.000 0.932 20 K CB 0.602 33.096 32.500 -0.010 0.000 1.032 20 K HN 0.809 nan 8.250 nan 0.000 0.466 21 A N 3.949 126.743 122.820 -0.043 0.000 2.549 21 A HA 0.413 4.788 4.320 0.091 0.000 0.297 21 A C -1.433 176.160 177.584 0.014 0.000 1.061 21 A CA -0.872 51.178 52.037 0.023 0.000 0.690 21 A CB 1.409 20.469 19.000 0.100 0.000 1.287 21 A HN 0.854 nan 8.150 nan 0.000 0.402 22 R N 2.093 122.605 120.500 0.021 0.000 2.255 22 R HA 0.242 4.637 4.340 0.091 0.000 0.326 22 R C -0.546 175.757 176.300 0.005 0.000 0.986 22 R CA -0.597 55.498 56.100 -0.009 0.000 0.847 22 R CB 0.656 30.929 30.300 -0.045 0.000 1.111 22 R HN 0.813 nan 8.270 nan 0.000 0.452 23 N N 3.908 122.593 118.700 -0.024 0.000 2.452 23 N HA -0.047 4.748 4.740 0.091 0.000 0.266 23 N C 0.065 175.440 175.510 -0.226 0.000 1.209 23 N CA 0.539 53.440 53.050 -0.248 0.000 0.929 23 N CB 1.005 39.379 38.487 -0.189 0.000 1.063 23 N HN 0.648 nan 8.380 nan 0.000 0.472 24 K N 3.078 123.306 120.400 -0.288 0.000 2.211 24 K HA -0.086 4.289 4.320 0.091 0.000 0.203 24 K C 1.533 178.035 176.600 -0.164 0.000 1.050 24 K CA 0.758 56.933 56.287 -0.187 0.000 0.945 24 K CB 0.315 32.708 32.500 -0.178 0.000 0.732 24 K HN 0.538 nan 8.250 nan 0.000 0.451 25 L N 0.214 121.315 121.223 -0.203 0.000 2.194 25 L HA -0.097 4.298 4.340 0.091 0.000 0.197 25 L C 2.414 179.217 176.870 -0.111 0.000 1.106 25 L CA 1.253 56.005 54.840 -0.147 0.000 0.785 25 L CB -0.391 41.572 42.059 -0.160 0.000 0.960 25 L HN 0.191 nan 8.230 nan 0.000 0.465 26 T N -2.988 111.496 114.554 -0.116 0.000 2.962 26 T HA 0.018 4.423 4.350 0.091 0.000 0.270 26 T C 1.474 176.140 174.700 -0.057 0.000 1.088 26 T CA 0.853 62.910 62.100 -0.071 0.000 1.127 26 T CB -0.294 68.543 68.868 -0.052 0.000 0.883 26 T HN 0.691 nan 8.240 nan 0.000 0.493 27 G N 0.880 109.635 108.800 -0.074 0.000 2.179 27 G HA2 -0.275 3.740 3.960 0.091 0.000 0.260 27 G HA3 -0.275 3.740 3.960 0.091 0.000 0.260 27 G C -0.060 174.818 174.900 -0.038 0.000 0.977 27 G CA 0.315 45.381 45.100 -0.056 0.000 0.641 27 G HN 0.893 nan 8.290 nan 0.000 0.533 28 E N 0.611 120.797 120.200 -0.024 0.000 2.390 28 E HA 0.490 4.895 4.350 0.091 0.000 0.261 28 E C 0.831 177.426 176.600 -0.009 0.000 1.076 28 E CA 0.106 56.505 56.400 -0.000 0.000 0.905 28 E CB 1.229 30.947 29.700 0.030 0.000 0.984 28 E HN 1.166 nan 8.360 nan 0.000 0.427 29 V N 3.410 123.296 119.914 -0.047 0.000 2.407 29 V HA 0.697 4.872 4.120 0.091 0.000 0.278 29 V C 0.017 176.047 176.094 -0.108 0.000 1.037 29 V CA -0.151 62.048 62.300 -0.168 0.000 0.900 29 V CB 0.671 32.256 31.823 -0.397 0.000 0.983 29 V HN 0.601 nan 8.190 nan 0.000 0.459 30 V N 1.959 121.840 119.914 -0.054 0.000 3.119 30 V HA 1.069 5.244 4.120 0.091 0.000 0.311 30 V C 0.135 176.299 176.094 0.117 0.000 1.259 30 V CA -0.579 61.782 62.300 0.101 0.000 1.067 30 V CB 1.427 33.343 31.823 0.155 0.000 1.123 30 V HN 1.704 nan 8.190 nan 0.000 0.463 31 A N 0.889 123.858 122.820 0.248 0.000 2.318 31 A HA 0.870 5.245 4.320 0.091 0.000 0.317 31 A C -0.908 176.809 177.584 0.222 0.000 1.159 31 A CA -0.598 51.605 52.037 0.277 0.000 0.799 31 A CB 0.957 20.154 19.000 0.328 0.000 1.194 31 A HN 0.907 nan 8.150 nan 0.000 0.479 32 L N 1.494 122.815 121.223 0.163 0.000 2.319 32 L HA 0.693 5.088 4.340 0.091 0.000 0.267 32 L C -0.398 176.600 176.870 0.214 0.000 1.011 32 L CA -0.735 54.174 54.840 0.115 0.000 0.818 32 L CB 2.294 44.348 42.059 -0.008 0.000 1.316 32 L HN 0.758 nan 8.230 nan 0.000 0.432 33 K N 2.250 122.777 120.400 0.212 0.000 2.565 33 K HA 0.289 4.664 4.320 0.091 0.000 0.251 33 K C -1.612 175.071 176.600 0.138 0.000 0.956 33 K CA -0.863 55.545 56.287 0.202 0.000 0.809 33 K CB 2.521 35.158 32.500 0.228 0.000 1.267 33 K HN 0.431 nan 8.250 nan 0.000 0.438 34 K N 3.235 123.699 120.400 0.106 0.000 2.293 34 K HA 0.446 4.821 4.320 0.091 0.000 0.267 34 K C -0.631 175.908 176.600 -0.102 0.000 1.010 34 K CA -0.718 55.516 56.287 -0.089 0.000 0.875 34 K CB 0.803 33.314 32.500 0.020 0.000 1.106 34 K HN 0.244 nan 8.250 nan 0.000 0.450 35 I N 2.242 122.714 120.570 -0.163 0.000 2.676 35 I HA 0.417 4.642 4.170 0.091 0.000 0.309 35 I C 0.213 176.263 176.117 -0.111 0.000 0.990 35 I CA -0.714 60.535 61.300 -0.085 0.000 1.168 35 I CB 1.372 39.335 38.000 -0.061 0.000 1.343 35 I HN 0.602 nan 8.210 nan 0.000 0.482 42 E N 2.513 122.749 120.200 0.061 0.000 2.256 42 E HA 0.342 4.747 4.350 0.091 0.000 0.198 42 E C 1.364 178.005 176.600 0.067 0.000 0.908 42 E CA 0.589 57.023 56.400 0.056 0.000 0.915 42 E CB 0.188 29.919 29.700 0.052 0.000 0.890 42 E HN 0.764 nan 8.360 nan 0.000 0.484 43 G N 0.552 109.406 108.800 0.089 0.000 3.601 43 G HA2 0.211 4.226 3.960 0.091 0.000 0.192 43 G HA3 0.211 4.226 3.960 0.091 0.000 0.192 43 G C -0.131 174.859 174.900 0.149 0.000 1.184 43 G CA 0.071 45.232 45.100 0.101 0.000 0.891 43 G HN 0.095 nan 8.290 nan 0.000 0.706 44 V N 1.844 121.846 119.914 0.146 0.000 3.865 44 V HA -0.125 4.050 4.120 0.091 0.000 0.463 44 V C -1.760 174.370 176.094 0.061 0.000 0.682 44 V CA -0.464 61.908 62.300 0.120 0.000 1.913 44 V CB -1.232 30.654 31.823 0.105 0.000 2.326 44 V HN 0.522 nan 8.190 nan 0.000 0.496 45 P HA 0.042 nan 4.420 nan 0.000 0.260 45 P C 1.143 178.398 177.300 -0.075 0.000 1.172 45 P CA 0.948 64.033 63.100 -0.024 0.000 0.760 45 P CB 0.905 32.567 31.700 -0.063 0.000 0.773 46 S N 2.027 117.707 115.700 -0.033 0.000 2.447 46 S HA -0.154 4.371 4.470 0.091 0.000 0.233 46 S C 1.676 176.235 174.600 -0.069 0.000 1.006 46 S CA 1.532 59.713 58.200 -0.032 0.000 0.957 46 S CB -1.480 61.719 63.200 -0.002 0.000 0.773 46 S HN 0.605 nan 8.310 nan 0.000 0.507 47 T N 0.610 115.112 114.554 -0.086 0.000 2.777 47 T HA 0.141 4.546 4.350 0.091 0.000 0.266 47 T C 2.043 176.647 174.700 -0.160 0.000 1.040 47 T CA 1.007 63.046 62.100 -0.100 0.000 1.141 47 T CB -0.918 67.896 68.868 -0.089 0.000 0.868 47 T HN 0.546 nan 8.240 nan 0.000 0.444 48 A N 1.598 124.265 122.820 -0.255 0.000 1.972 48 A HA 0.091 4.466 4.320 0.091 0.000 0.219 48 A C 2.363 179.792 177.584 -0.258 0.000 1.169 48 A CA 1.096 52.906 52.037 -0.379 0.000 0.635 48 A CB -0.660 17.916 19.000 -0.706 0.000 0.810 48 A HN 0.494 nan 8.150 nan 0.000 0.446 49 I N -0.784 119.671 120.570 -0.191 0.000 2.193 49 I HA -0.136 4.089 4.170 0.091 0.000 0.240 49 I C 2.507 178.570 176.117 -0.090 0.000 1.084 49 I CA 1.411 62.631 61.300 -0.134 0.000 1.365 49 I CB -1.366 36.584 38.000 -0.085 0.000 1.064 49 I HN 0.272 nan 8.210 nan 0.000 0.410 50 R N 1.120 121.575 120.500 -0.075 0.000 2.094 50 R HA -0.188 4.207 4.340 0.091 0.000 0.239 50 R C 2.206 178.474 176.300 -0.054 0.000 1.137 50 R CA 1.578 57.647 56.100 -0.051 0.000 0.943 50 R CB -0.114 30.160 30.300 -0.043 0.000 0.850 50 R HN 0.308 nan 8.270 nan 0.000 0.433 51 E N 0.063 120.220 120.200 -0.073 0.000 2.150 51 E HA -0.133 4.272 4.350 0.091 0.000 0.193 51 E C 1.914 178.478 176.600 -0.061 0.000 0.985 51 E CA 0.716 57.079 56.400 -0.062 0.000 0.814 51 E CB -0.153 29.500 29.700 -0.078 0.000 0.752 51 E HN 0.341 nan 8.360 nan 0.000 0.466 52 I N 0.904 121.419 120.570 -0.091 0.000 2.439 52 I HA -0.121 4.104 4.170 0.091 0.000 0.251 52 I C 1.908 177.991 176.117 -0.057 0.000 1.139 52 I CA 0.878 62.127 61.300 -0.084 0.000 1.438 52 I CB -0.734 37.192 38.000 -0.124 0.000 1.085 52 I HN -0.040 nan 8.210 nan 0.000 0.427 53 S N 0.800 116.470 115.700 -0.051 0.000 2.395 53 S HA 0.028 4.553 4.470 0.091 0.000 0.225 53 S C 2.056 176.644 174.600 -0.019 0.000 1.027 53 S CA 0.679 58.858 58.200 -0.034 0.000 0.965 53 S CB -0.075 63.109 63.200 -0.027 0.000 0.812 53 S HN 0.358 nan 8.310 nan 0.000 0.482 54 L N 1.033 122.247 121.223 -0.016 0.000 2.131 54 L HA -0.046 4.349 4.340 0.091 0.000 0.210 54 L C 2.048 178.920 176.870 0.004 0.000 1.092 54 L CA 0.945 55.782 54.840 -0.004 0.000 0.759 54 L CB -0.625 41.433 42.059 -0.002 0.000 0.903 54 L HN 0.290 nan 8.230 nan 0.000 0.435 55 L N 0.009 121.237 121.223 0.010 0.000 2.201 55 L HA -0.175 4.220 4.340 0.091 0.000 0.212 55 L C 2.605 179.494 176.870 0.032 0.000 1.105 55 L CA 0.990 55.853 54.840 0.038 0.000 0.775 55 L CB -0.393 41.703 42.059 0.061 0.000 0.913 55 L HN 0.247 nan 8.230 nan 0.000 0.440 56 K N 0.078 120.481 120.400 0.004 0.000 2.362 56 K HA -0.131 4.244 4.320 0.091 0.000 0.200 56 K C 1.325 177.930 176.600 0.008 0.000 1.046 56 K CA 0.805 57.089 56.287 -0.004 0.000 0.952 56 K CB 0.281 32.765 32.500 -0.027 0.000 0.753 56 K HN 0.238 nan 8.250 nan 0.000 0.466 57 E N 0.877 121.084 120.200 0.010 0.000 2.489 57 E HA -0.014 4.391 4.350 0.091 0.000 0.193 57 E C 0.001 176.616 176.600 0.024 0.000 1.057 57 E CA 0.101 56.510 56.400 0.015 0.000 0.866 57 E CB 0.083 29.790 29.700 0.011 0.000 0.916 57 E HN 0.221 nan 8.360 nan 0.000 0.500 58 L N -0.238 121.005 121.223 0.033 0.000 2.260 58 L HA 0.416 4.811 4.340 0.091 0.000 0.289 58 L C -0.443 176.508 176.870 0.135 0.000 1.057 58 L CA -0.459 54.443 54.840 0.104 0.000 0.811 58 L CB 0.375 42.470 42.059 0.061 0.000 1.184 58 L HN -0.232 nan 8.230 nan 0.000 0.429 59 N N 2.322 121.079 118.700 0.096 0.000 2.443 59 N HA 0.519 5.314 4.740 0.091 0.000 0.269 59 N C -1.382 173.918 175.510 -0.350 0.000 0.985 59 N CA -0.607 52.399 53.050 -0.073 0.000 0.921 59 N CB 1.011 39.465 38.487 -0.055 0.000 1.195 59 N HN 0.802 nan 8.380 nan 0.000 0.492 60 H N 1.717 120.502 119.070 -0.475 0.000 2.974 60 H HA 0.287 4.901 4.556 0.096 0.000 0.366 60 H C -2.249 172.880 175.328 -0.331 0.000 1.155 60 H CA -1.691 53.974 56.048 -0.638 0.000 1.186 60 H CB 2.070 31.215 29.762 -1.029 0.000 1.799 60 H HN 0.282 nan 8.280 nan 0.000 0.541 61 P HA -0.061 nan 4.420 nan 0.000 0.224 61 P C -0.414 176.818 177.300 -0.114 0.000 1.142 61 P CA 1.275 64.170 63.100 -0.342 0.000 0.778 61 P CB 0.170 31.620 31.700 -0.417 0.000 0.764 62 N N -1.461 117.311 118.700 0.120 0.000 2.282 62 N HA 0.208 5.003 4.740 0.091 0.000 0.240 62 N C -0.683 174.841 175.510 0.023 0.000 1.182 62 N CA -0.161 52.936 53.050 0.078 0.000 0.874 62 N CB 0.322 38.856 38.487 0.078 0.000 1.126 62 N HN 0.026 nan 8.380 nan 0.000 0.516 63 I N 0.518 121.098 120.570 0.017 0.000 2.533 63 I HA 0.194 4.419 4.170 0.091 0.000 0.290 63 I C -0.222 175.924 176.117 0.049 0.000 1.056 63 I CA -1.100 60.212 61.300 0.019 0.000 1.057 63 I CB 1.915 39.902 38.000 -0.021 0.000 1.240 63 I HN -0.233 nan 8.210 nan 0.000 0.423 64 V N 6.003 125.963 119.914 0.078 0.000 2.475 64 V HA -0.034 4.141 4.120 0.091 0.000 0.292 64 V C 0.814 177.030 176.094 0.203 0.000 1.003 64 V CA -0.101 62.264 62.300 0.108 0.000 1.120 64 V CB -0.085 31.777 31.823 0.065 0.000 0.937 64 V HN 0.662 nan 8.190 nan 0.000 0.476 65 K N 4.683 125.178 120.400 0.159 0.000 2.368 65 K HA 0.189 4.564 4.320 0.091 0.000 0.282 65 K C -0.410 176.297 176.600 0.179 0.000 1.035 65 K CA -0.710 55.661 56.287 0.139 0.000 0.973 65 K CB 0.598 33.140 32.500 0.070 0.000 0.957 65 K HN 0.513 nan 8.250 nan 0.000 0.474 66 L N 7.120 128.394 121.223 0.086 0.000 2.334 66 L HA 0.067 4.462 4.340 0.091 0.000 0.286 66 L C 0.480 177.276 176.870 -0.123 0.000 1.108 66 L CA -0.131 54.616 54.840 -0.155 0.000 0.875 66 L CB 0.309 42.240 42.059 -0.214 0.000 1.246 66 L HN 0.789 nan 8.230 nan 0.000 0.439 67 L N 3.006 124.168 121.223 -0.101 0.000 1.989 67 L HA -0.002 4.393 4.340 0.091 0.000 0.211 67 L C 0.808 177.640 176.870 -0.063 0.000 1.071 67 L CA 1.287 56.102 54.840 -0.043 0.000 0.749 67 L CB -0.929 41.133 42.059 0.006 0.000 0.890 67 L HN 0.633 nan 8.230 nan 0.000 0.431 68 D N -2.747 117.583 120.400 -0.116 0.000 2.615 68 D HA 0.452 5.147 4.640 0.091 0.000 0.267 68 D C -1.330 174.891 176.300 -0.132 0.000 1.236 68 D CA -0.340 53.609 54.000 -0.085 0.000 0.839 68 D CB 3.168 43.965 40.800 -0.005 0.000 1.380 68 D HN -0.318 nan 8.370 nan 0.000 0.433 69 V N 1.624 121.498 119.914 -0.067 0.000 2.409 69 V HA 0.377 4.552 4.120 0.091 0.000 0.290 69 V C -0.548 175.567 176.094 0.035 0.000 1.017 69 V CA -0.626 61.645 62.300 -0.048 0.000 0.841 69 V CB 1.300 33.090 31.823 -0.054 0.000 1.003 69 V HN 0.334 nan 8.190 nan 0.000 0.426 70 I N 3.910 124.534 120.570 0.089 0.000 2.347 70 I HA 0.308 4.533 4.170 0.091 0.000 0.283 70 I C 0.275 176.548 176.117 0.261 0.000 1.058 70 I CA -0.080 61.322 61.300 0.170 0.000 1.202 70 I CB 0.529 38.637 38.000 0.180 0.000 1.386 70 I HN 0.635 nan 8.210 nan 0.000 0.475 71 H N 5.825 124.947 119.070 0.086 0.000 2.911 71 H HA 0.434 5.045 4.556 0.092 0.000 0.273 71 H C -0.837 174.544 175.328 0.088 0.000 1.157 71 H CA -0.189 55.899 56.048 0.067 0.000 1.402 71 H CB 0.420 30.202 29.762 0.032 0.000 1.463 71 H HN 0.502 nan 8.280 nan 0.000 0.475 72 T N 4.407 119.111 114.554 0.250 0.000 2.881 72 T HA 0.028 4.433 4.350 0.091 0.000 0.290 72 T C -0.015 174.747 174.700 0.104 0.000 1.000 72 T CA -0.781 61.397 62.100 0.129 0.000 0.978 72 T CB 1.431 70.425 68.868 0.211 0.000 0.997 72 T HN 0.754 nan 8.240 nan 0.000 0.443 73 E N 2.780 122.988 120.200 0.014 0.000 2.328 73 E HA -0.284 4.121 4.350 0.091 0.000 0.233 73 E C 0.196 176.826 176.600 0.049 0.000 1.219 73 E CA 1.092 57.505 56.400 0.022 0.000 0.717 73 E CB -2.252 27.480 29.700 0.052 0.000 1.210 73 E HN 0.906 nan 8.360 nan 0.000 0.381 74 N N -1.397 117.339 118.700 0.061 0.000 2.782 74 N HA -0.227 4.568 4.740 0.091 0.000 0.251 74 N C -1.100 174.507 175.510 0.162 0.000 1.101 74 N CA 1.095 54.253 53.050 0.180 0.000 0.764 74 N CB -0.189 38.361 38.487 0.104 0.000 1.122 74 N HN 0.147 nan 8.380 nan 0.000 0.561 75 K N 0.901 121.389 120.400 0.148 0.000 2.397 75 K HA 0.477 4.851 4.320 0.091 0.000 0.253 75 K C -0.479 176.078 176.600 -0.071 0.000 0.932 75 K CA -0.384 55.890 56.287 -0.022 0.000 0.795 75 K CB 2.100 34.538 32.500 -0.104 0.000 1.159 75 K HN 0.070 nan 8.250 nan 0.000 0.424 76 L N 3.340 124.446 121.223 -0.195 0.000 2.282 76 L HA 0.409 4.803 4.340 0.091 0.000 0.288 76 L C -0.972 175.701 176.870 -0.327 0.000 1.033 76 L CA -0.922 53.809 54.840 -0.180 0.000 0.807 76 L CB 0.584 42.563 42.059 -0.133 0.000 1.209 76 L HN 0.468 nan 8.230 nan 0.000 0.423 77 Y N 4.290 124.584 120.300 -0.009 0.000 2.341 77 Y HA 0.500 5.105 4.550 0.092 0.000 0.338 77 Y C -0.237 175.597 175.900 -0.111 0.000 0.965 77 Y CA -0.602 57.466 58.100 -0.053 0.000 1.108 77 Y CB 1.570 39.983 38.460 -0.079 0.000 1.180 77 Y HN 0.295 nan 8.280 nan 0.000 0.458 78 L N 4.659 125.897 121.223 0.024 0.000 2.305 78 L HA 0.594 4.989 4.340 0.091 0.000 0.284 78 L C -0.879 175.839 176.870 -0.252 0.000 1.013 78 L CA -1.101 53.632 54.840 -0.179 0.000 0.819 78 L CB 1.462 43.422 42.059 -0.166 0.000 1.227 78 L HN 0.314 nan 8.230 nan 0.000 0.417 79 V N 3.787 123.469 119.914 -0.387 0.000 2.370 79 V HA 0.444 4.619 4.120 0.091 0.000 0.279 79 V C -0.352 175.527 176.094 -0.359 0.000 1.029 79 V CA -0.221 61.911 62.300 -0.280 0.000 0.870 79 V CB 1.195 32.897 31.823 -0.201 0.000 0.984 79 V HN 0.389 nan 8.190 nan 0.000 0.451 80 F N 1.977 121.941 119.950 0.024 0.000 2.579 80 F HA 0.481 5.063 4.527 0.091 0.000 0.324 80 F C 0.580 176.432 175.800 0.086 0.000 1.058 80 F CA -1.084 56.948 58.000 0.054 0.000 0.944 80 F CB 1.483 40.518 39.000 0.057 0.000 1.245 80 F HN 0.623 nan 8.300 nan 0.000 0.477 81 E N 1.138 121.513 120.200 0.292 0.000 2.413 81 E HA 0.122 4.527 4.350 0.091 0.000 0.263 81 E C -1.208 175.543 176.600 0.252 0.000 1.015 81 E CA -0.315 56.214 56.400 0.215 0.000 0.916 81 E CB 0.759 30.545 29.700 0.143 0.000 0.947 81 E HN 0.451 nan 8.360 nan 0.000 0.440 82 F N 3.307 123.295 119.950 0.064 0.000 2.396 82 F HA 0.402 4.985 4.527 0.093 0.000 0.343 82 F C -1.143 174.654 175.800 -0.006 0.000 1.104 82 F CA -0.697 57.314 58.000 0.018 0.000 1.161 82 F CB 0.667 39.664 39.000 -0.006 0.000 1.146 82 F HN 0.423 nan 8.300 nan 0.000 0.522 83 L N 5.126 125.913 121.223 -0.726 0.000 2.341 83 L HA 0.309 4.704 4.340 0.091 0.000 0.267 83 L C 0.382 176.659 176.870 -0.988 0.000 1.009 83 L CA -0.463 54.029 54.840 -0.581 0.000 0.819 83 L CB 1.839 43.707 42.059 -0.319 0.000 1.323 83 L HN 0.649 nan 8.230 nan 0.000 0.425 84 H N -0.216 118.555 119.070 -0.498 0.000 2.551 84 H HA 0.236 4.846 4.556 0.091 0.000 0.266 84 H C -0.217 174.981 175.328 -0.217 0.000 0.977 84 H CA 0.586 56.425 56.048 -0.348 0.000 1.163 84 H CB 0.506 30.211 29.762 -0.095 0.000 1.381 84 H HN 0.483 nan 8.280 nan 0.000 0.581 85 Q N 0.648 120.371 119.800 -0.128 0.000 2.503 85 Q HA 0.110 4.505 4.340 0.091 0.000 0.268 85 Q C -1.724 174.217 176.000 -0.098 0.000 0.982 85 Q CA -1.008 54.762 55.803 -0.056 0.000 0.907 85 Q CB 1.521 30.277 28.738 0.029 0.000 1.467 85 Q HN 0.296 nan 8.270 nan 0.000 0.394 86 D N 1.772 122.136 120.400 -0.059 0.000 2.348 86 D HA 0.084 4.779 4.640 0.091 0.000 0.249 86 D C 0.694 176.989 176.300 -0.008 0.000 1.110 86 D CA -0.574 53.384 54.000 -0.071 0.000 0.967 86 D CB 0.913 41.675 40.800 -0.062 0.000 1.139 86 D HN 0.519 nan 8.370 nan 0.000 0.466 87 L N 0.108 121.315 121.223 -0.026 0.000 2.275 87 L HA -0.058 4.337 4.340 0.091 0.000 0.215 87 L C 1.980 178.921 176.870 0.119 0.000 1.119 87 L CA 1.577 56.454 54.840 0.062 0.000 0.790 87 L CB -0.721 41.330 42.059 -0.013 0.000 0.919 87 L HN 0.464 nan 8.230 nan 0.000 0.443 88 K N 0.111 120.545 120.400 0.056 0.000 2.057 88 K HA -0.187 4.188 4.320 0.091 0.000 0.206 88 K C 2.169 178.813 176.600 0.074 0.000 1.050 88 K CA 1.653 57.977 56.287 0.061 0.000 0.935 88 K CB -0.231 32.290 32.500 0.035 0.000 0.715 88 K HN 0.244 nan 8.250 nan 0.000 0.439 89 K N -0.833 119.617 120.400 0.084 0.000 2.025 89 K HA -0.118 4.257 4.320 0.091 0.000 0.207 89 K C 2.036 178.710 176.600 0.123 0.000 1.049 89 K CA 1.421 57.762 56.287 0.090 0.000 0.933 89 K CB -0.372 32.184 32.500 0.093 0.000 0.714 89 K HN 0.171 nan 8.250 nan 0.000 0.438 90 F N 1.724 121.692 119.950 0.031 0.000 2.192 90 F HA -0.213 4.368 4.527 0.090 0.000 0.301 90 F C 1.947 177.780 175.800 0.055 0.000 1.079 90 F CA 1.512 59.543 58.000 0.052 0.000 1.303 90 F CB -0.106 38.935 39.000 0.068 0.000 1.024 90 F HN 0.038 nan 8.300 nan 0.000 0.494 91 M N -0.459 119.108 119.600 -0.056 0.000 2.156 91 M HA -0.170 4.365 4.480 0.091 0.000 0.264 91 M C 1.740 177.962 176.300 -0.130 0.000 1.067 91 M CA 1.583 56.801 55.300 -0.136 0.000 1.131 91 M CB -0.495 32.104 32.600 -0.002 0.000 1.368 91 M HN -0.054 nan 8.290 nan 0.000 0.416 92 D N 0.699 121.066 120.400 -0.054 0.000 2.178 92 D HA -0.074 4.621 4.640 0.091 0.000 0.201 92 D C 1.821 178.081 176.300 -0.067 0.000 0.980 92 D CA 1.382 55.358 54.000 -0.039 0.000 0.842 92 D CB -0.132 40.669 40.800 0.002 0.000 0.948 92 D HN 0.330 nan 8.370 nan 0.000 0.472 93 A N 0.037 122.804 122.820 -0.088 0.000 2.167 93 A HA 0.014 4.388 4.320 0.091 0.000 0.214 93 A C 1.997 179.480 177.584 -0.168 0.000 1.151 93 A CA 0.711 52.695 52.037 -0.088 0.000 0.735 93 A CB 0.115 19.101 19.000 -0.024 0.000 0.802 93 A HN 0.074 nan 8.150 nan 0.000 0.467 94 S N -0.823 114.720 115.700 -0.261 0.000 2.539 94 S HA 0.363 4.888 4.470 0.091 0.000 0.221 94 S C 1.838 176.339 174.600 -0.166 0.000 0.987 94 S CA 0.302 58.338 58.200 -0.274 0.000 0.929 94 S CB 0.343 63.262 63.200 -0.468 0.000 0.832 94 S HN 0.705 nan 8.310 nan 0.000 0.492 95 A N 1.929 124.674 122.820 -0.124 0.000 1.997 95 A HA -0.121 4.254 4.320 0.091 0.000 0.221 95 A C 1.826 179.366 177.584 -0.073 0.000 1.172 95 A CA 1.496 53.483 52.037 -0.085 0.000 0.645 95 A CB -0.585 18.379 19.000 -0.060 0.000 0.813 95 A HN 0.529 nan 8.150 nan 0.000 0.454 96 L N -1.511 119.669 121.223 -0.073 0.000 2.357 96 L HA 0.016 4.410 4.340 0.091 0.000 0.211 96 L C 2.672 179.505 176.870 -0.062 0.000 1.075 96 L CA 1.328 56.132 54.840 -0.060 0.000 0.830 96 L CB -0.434 41.594 42.059 -0.052 0.000 0.996 96 L HN 0.553 nan 8.230 nan 0.000 0.467 97 T N -2.981 111.528 114.554 -0.075 0.000 3.039 97 T HA 0.415 4.820 4.350 0.091 0.000 0.250 97 T C 1.071 175.731 174.700 -0.066 0.000 1.052 97 T CA 0.416 62.476 62.100 -0.068 0.000 1.125 97 T CB 0.259 69.083 68.868 -0.074 0.000 0.908 97 T HN 0.401 nan 8.240 nan 0.000 0.473 98 G N 1.217 109.964 108.800 -0.088 0.000 2.712 98 G HA2 0.044 4.058 3.960 0.091 0.000 0.686 98 G HA3 0.044 4.058 3.960 0.091 0.000 0.686 98 G C -0.888 173.970 174.900 -0.071 0.000 1.321 98 G CA -0.597 44.456 45.100 -0.079 0.000 0.813 98 G HN 0.554 nan 8.290 nan 0.000 0.599 99 I N 2.313 122.859 120.570 -0.041 0.000 2.396 99 I HA 0.422 4.647 4.170 0.091 0.000 0.292 99 I C -1.571 174.579 176.117 0.055 0.000 0.999 99 I CA -1.936 59.382 61.300 0.031 0.000 1.310 99 I CB 1.340 39.416 38.000 0.128 0.000 1.404 99 I HN 0.329 nan 8.210 nan 0.000 0.496 100 P HA 0.023 nan 4.420 nan 0.000 0.268 100 P C 0.660 177.991 177.300 0.052 0.000 1.205 100 P CA -0.399 62.726 63.100 0.042 0.000 0.771 100 P CB 0.594 32.314 31.700 0.033 0.000 0.858 101 L N 6.570 127.826 121.223 0.056 0.000 2.079 101 L HA -0.074 4.321 4.340 0.091 0.000 0.210 101 L C -1.016 175.884 176.870 0.050 0.000 1.081 101 L CA 2.356 57.250 54.840 0.089 0.000 0.752 101 L CB -1.933 40.181 42.059 0.092 0.000 0.896 101 L HN 0.383 nan 8.230 nan 0.000 0.433 102 P HA -0.145 nan 4.420 nan 0.000 0.217 102 P C 1.878 179.134 177.300 -0.072 0.000 1.150 102 P CA 0.992 64.064 63.100 -0.048 0.000 0.832 102 P CB -0.031 31.639 31.700 -0.051 0.000 0.787 103 L N -0.851 120.318 121.223 -0.089 0.000 2.072 103 L HA -0.041 4.354 4.340 0.091 0.000 0.205 103 L C 2.114 178.827 176.870 -0.262 0.000 1.079 103 L CA 1.561 56.251 54.840 -0.251 0.000 0.752 103 L CB -1.112 40.804 42.059 -0.237 0.000 0.906 103 L HN -0.136 nan 8.230 nan 0.000 0.436 104 I N -0.470 120.096 120.570 -0.006 0.000 2.179 104 I HA -0.330 3.895 4.170 0.091 0.000 0.242 104 I C 2.532 178.777 176.117 0.213 0.000 1.088 104 I CA 1.541 62.948 61.300 0.178 0.000 1.357 104 I CB -0.429 37.754 38.000 0.305 0.000 1.051 104 I HN 0.286 nan 8.210 nan 0.000 0.409 105 K N 0.717 121.223 120.400 0.177 0.000 2.009 105 K HA -0.248 4.127 4.320 0.091 0.000 0.210 105 K C 2.388 179.129 176.600 0.235 0.000 1.049 105 K CA 2.061 58.462 56.287 0.190 0.000 0.929 105 K CB -0.199 32.241 32.500 -0.100 0.000 0.714 105 K HN 0.153 nan 8.250 nan 0.000 0.440 106 S N -0.553 115.196 115.700 0.082 0.000 2.353 106 S HA -0.186 4.339 4.470 0.091 0.000 0.222 106 S C 1.961 176.695 174.600 0.223 0.000 1.035 106 S CA 1.244 59.502 58.200 0.097 0.000 1.025 106 S CB -0.504 62.678 63.200 -0.031 0.000 0.902 106 S HN 0.418 nan 8.310 nan 0.000 0.440 107 Y N 1.162 121.519 120.300 0.095 0.000 2.151 107 Y HA -0.090 4.513 4.550 0.090 0.000 0.284 107 Y C 2.369 178.296 175.900 0.045 0.000 1.166 107 Y CA 0.840 58.974 58.100 0.057 0.000 1.163 107 Y CB -1.299 37.199 38.460 0.064 0.000 0.974 107 Y HN 0.301 nan 8.280 nan 0.000 0.511 108 L N -0.988 120.386 121.223 0.253 0.000 2.046 108 L HA -0.212 4.183 4.340 0.091 0.000 0.208 108 L C 2.239 179.157 176.870 0.080 0.000 1.077 108 L CA 1.479 56.396 54.840 0.129 0.000 0.747 108 L CB -1.179 40.911 42.059 0.053 0.000 0.896 108 L HN 0.140 nan 8.230 nan 0.000 0.432 109 F N 0.091 119.972 119.950 -0.116 0.000 2.102 109 F HA -0.240 4.343 4.527 0.094 0.000 0.298 109 F C 2.498 178.137 175.800 -0.268 0.000 1.105 109 F CA 1.895 59.572 58.000 -0.538 0.000 1.239 109 F CB -0.292 38.367 39.000 -0.567 0.000 0.991 109 F HN 0.219 nan 8.300 nan 0.000 0.474 110 Q N -0.525 119.236 119.800 -0.065 0.000 2.079 110 Q HA -0.187 4.208 4.340 0.091 0.000 0.200 110 Q C 2.149 178.063 176.000 -0.143 0.000 0.974 110 Q CA 1.365 57.111 55.803 -0.096 0.000 0.840 110 Q CB -0.406 28.360 28.738 0.047 0.000 0.898 110 Q HN 0.321 nan 8.270 nan 0.000 0.430 111 L N 0.437 121.602 121.223 -0.097 0.000 2.083 111 L HA -0.165 4.230 4.340 0.091 0.000 0.209 111 L C 2.030 178.812 176.870 -0.147 0.000 1.083 111 L CA 1.612 56.394 54.840 -0.097 0.000 0.752 111 L CB -0.574 41.453 42.059 -0.054 0.000 0.899 111 L HN 0.230 nan 8.230 nan 0.000 0.433 112 L N -1.824 119.276 121.223 -0.205 0.000 2.217 112 L HA -0.176 4.219 4.340 0.091 0.000 0.211 112 L C 2.465 179.145 176.870 -0.316 0.000 1.107 112 L CA 0.634 55.337 54.840 -0.229 0.000 0.783 112 L CB -0.330 41.591 42.059 -0.230 0.000 0.919 112 L HN 0.349 nan 8.230 nan 0.000 0.442 113 Q N -0.152 119.408 119.800 -0.401 0.000 2.046 113 Q HA -0.127 4.268 4.340 0.091 0.000 0.200 113 Q C 2.293 178.038 176.000 -0.425 0.000 0.975 113 Q CA 1.521 57.103 55.803 -0.367 0.000 0.836 113 Q CB -0.266 28.300 28.738 -0.286 0.000 0.896 113 Q HN 0.543 nan 8.270 nan 0.000 0.428 114 G N 0.462 109.025 108.800 -0.395 0.000 2.418 114 G HA2 -0.250 3.765 3.960 0.091 0.000 0.217 114 G HA3 -0.250 3.765 3.960 0.091 0.000 0.217 114 G C 1.258 175.902 174.900 -0.426 0.000 1.158 114 G CA 0.572 45.362 45.100 -0.516 0.000 0.771 114 G HN 0.185 nan 8.290 nan 0.000 0.545 115 L N 1.348 122.375 121.223 -0.327 0.000 2.017 115 L HA 0.064 4.459 4.340 0.091 0.000 0.208 115 L C 3.291 179.869 176.870 -0.487 0.000 1.073 115 L CA 1.760 56.342 54.840 -0.431 0.000 0.745 115 L CB -0.955 40.920 42.059 -0.305 0.000 0.894 115 L HN 0.287 nan 8.230 nan 0.000 0.432 116 A N -1.094 121.564 122.820 -0.269 0.000 1.883 116 A HA -0.310 4.065 4.320 0.091 0.000 0.217 116 A C 2.308 179.852 177.584 -0.066 0.000 1.186 116 A CA 2.033 53.998 52.037 -0.120 0.000 0.624 116 A CB -1.127 17.816 19.000 -0.095 0.000 0.822 116 A HN 0.421 nan 8.150 nan 0.000 0.444 117 F N 0.495 120.267 119.950 -0.297 0.000 2.069 117 F HA -0.260 4.321 4.527 0.091 0.000 0.298 117 F C 2.534 178.286 175.800 -0.081 0.000 1.113 117 F CA 1.820 59.696 58.000 -0.206 0.000 1.214 117 F CB -0.829 37.886 39.000 -0.474 0.000 0.978 117 F HN 0.305 nan 8.300 nan 0.000 0.474 118 C N 0.282 119.411 119.300 -0.286 0.000 2.413 118 C HA -0.213 4.302 4.460 0.091 0.000 0.276 118 C C 2.729 177.742 174.990 0.038 0.000 1.248 118 C CA 1.327 60.158 59.018 -0.313 0.000 1.742 118 C CB -1.622 25.740 27.740 -0.630 0.000 2.017 118 C HN 0.552 nan 8.230 nan 0.000 0.481 119 H N 1.087 120.152 119.070 -0.007 0.000 2.353 119 H HA -0.076 4.536 4.556 0.094 0.000 0.300 119 H C 2.511 177.829 175.328 -0.017 0.000 1.090 119 H CA 1.931 58.006 56.048 0.046 0.000 1.327 119 H CB -0.902 28.905 29.762 0.075 0.000 1.383 119 H HN 0.605 nan 8.280 nan 0.000 0.508 120 S N 0.026 115.755 115.700 0.047 0.000 2.595 120 S HA -0.115 4.410 4.470 0.091 0.000 0.235 120 S C 0.951 175.413 174.600 -0.230 0.000 0.974 120 S CA 0.809 58.960 58.200 -0.082 0.000 0.942 120 S CB -0.346 62.781 63.200 -0.121 0.000 0.766 120 S HN 0.494 nan 8.310 nan 0.000 0.536 121 H N 0.573 119.534 119.070 -0.182 0.000 2.592 121 H HA 0.482 5.092 4.556 0.089 0.000 0.279 121 H C 0.191 175.473 175.328 -0.077 0.000 1.089 121 H CA -0.413 55.528 56.048 -0.178 0.000 1.150 121 H CB 0.297 29.871 29.762 -0.312 0.000 1.575 121 H HN 0.269 nan 8.280 nan 0.000 0.547 122 R N -0.599 119.934 120.500 0.055 0.000 3.656 122 R HA -0.112 4.283 4.340 0.091 0.000 0.297 122 R C -1.221 175.140 176.300 0.102 0.000 1.166 122 R CA 0.471 56.605 56.100 0.055 0.000 0.799 122 R CB -2.121 28.192 30.300 0.022 0.000 1.285 122 R HN 0.040 nan 8.270 nan 0.000 0.477 123 V N 1.862 121.883 119.914 0.180 0.000 2.540 123 V HA 0.603 4.778 4.120 0.091 0.000 0.302 123 V C 0.383 176.795 176.094 0.530 0.000 1.035 123 V CA -0.712 61.754 62.300 0.277 0.000 0.873 123 V CB 1.740 33.712 31.823 0.247 0.000 0.992 123 V HN 0.258 nan 8.190 nan 0.000 0.428 124 L N 0.979 122.451 121.223 0.416 0.000 2.323 124 L HA 0.702 5.097 4.340 0.091 0.000 0.265 124 L C 0.856 177.705 176.870 -0.035 0.000 1.012 124 L CA -0.701 54.371 54.840 0.387 0.000 0.820 124 L CB 1.751 43.920 42.059 0.183 0.000 1.334 124 L HN 0.585 nan 8.230 nan 0.000 0.427 125 H N 0.707 119.420 119.070 -0.594 0.000 2.329 125 H HA 0.088 4.697 4.556 0.088 0.000 0.306 125 H C 1.698 176.866 175.328 -0.267 0.000 1.062 125 H CA 1.849 57.340 56.048 -0.929 0.000 1.364 125 H CB 0.415 29.511 29.762 -1.110 0.000 1.409 125 H HN 0.836 nan 8.280 nan 0.000 0.519 126 R N -0.289 120.249 120.500 0.064 0.000 3.428 126 R HA -0.187 4.208 4.340 0.091 0.000 0.404 126 R C -0.838 175.552 176.300 0.151 0.000 0.489 126 R CA 1.787 57.965 56.100 0.129 0.000 1.482 126 R CB -2.035 28.341 30.300 0.127 0.000 1.960 126 R HN 0.545 nan 8.270 nan 0.000 0.331 127 D N 0.724 121.310 120.400 0.310 0.000 2.992 127 D HA 0.330 5.025 4.640 0.091 0.000 0.372 127 D C -0.185 176.254 176.300 0.231 0.000 1.374 127 D CA -0.239 53.900 54.000 0.233 0.000 0.769 127 D CB 0.043 40.907 40.800 0.106 0.000 1.215 127 D HN 0.247 nan 8.370 nan 0.000 0.473 128 L N 1.502 122.765 121.223 0.066 0.000 2.456 128 L HA 0.277 4.672 4.340 0.091 0.000 0.272 128 L C 0.635 177.375 176.870 -0.217 0.000 1.189 128 L CA 0.465 55.147 54.840 -0.263 0.000 0.846 128 L CB 0.456 42.341 42.059 -0.291 0.000 1.111 128 L HN 0.188 nan 8.230 nan 0.000 0.475 129 K N 1.315 121.505 120.400 -0.350 0.000 2.642 129 K HA 0.350 4.725 4.320 0.091 0.000 0.290 129 K C -2.807 173.543 176.600 -0.416 0.000 1.006 129 K CA -1.413 54.507 56.287 -0.612 0.000 0.869 129 K CB 1.119 33.414 32.500 -0.341 0.000 1.499 129 K HN -0.071 nan 8.250 nan 0.000 0.403 130 P HA -0.178 nan 4.420 nan 0.000 0.217 130 P C 0.647 177.871 177.300 -0.125 0.000 1.148 130 P CA 1.352 64.342 63.100 -0.183 0.000 0.828 130 P CB 0.148 31.801 31.700 -0.078 0.000 0.783 131 Q N -0.676 119.052 119.800 -0.120 0.000 2.364 131 Q HA -0.102 4.293 4.340 0.091 0.000 0.207 131 Q C 0.519 176.456 176.000 -0.104 0.000 0.970 131 Q CA 1.174 56.923 55.803 -0.090 0.000 0.888 131 Q CB -0.804 27.889 28.738 -0.074 0.000 0.951 131 Q HN 0.484 nan 8.270 nan 0.000 0.469 132 N N -1.168 117.456 118.700 -0.126 0.000 2.416 132 N HA 0.209 5.004 4.740 0.091 0.000 0.267 132 N C -1.188 174.237 175.510 -0.141 0.000 1.294 132 N CA -0.146 52.834 53.050 -0.117 0.000 0.891 132 N CB 0.527 38.980 38.487 -0.056 0.000 1.238 132 N HN -0.071 nan 8.380 nan 0.000 0.508 133 L N 0.993 122.122 121.223 -0.156 0.000 2.316 133 L HA 0.545 4.940 4.340 0.091 0.000 0.280 133 L C -0.944 175.815 176.870 -0.184 0.000 1.006 133 L CA -0.668 54.068 54.840 -0.173 0.000 0.836 133 L CB 1.321 43.272 42.059 -0.181 0.000 1.221 133 L HN 0.194 nan 8.230 nan 0.000 0.418 134 L N 5.125 126.231 121.223 -0.196 0.000 2.346 134 L HA 0.702 5.097 4.340 0.091 0.000 0.276 134 L C -0.150 176.574 176.870 -0.244 0.000 1.006 134 L CA -0.604 54.110 54.840 -0.211 0.000 0.817 134 L CB 1.788 43.724 42.059 -0.204 0.000 1.272 134 L HN 0.471 nan 8.230 nan 0.000 0.421 135 I N -0.358 120.060 120.570 -0.253 0.000 2.797 135 I HA 0.701 4.926 4.170 0.091 0.000 0.307 135 I C -0.921 175.104 176.117 -0.154 0.000 1.033 135 I CA -0.720 60.428 61.300 -0.253 0.000 1.071 135 I CB 2.073 39.861 38.000 -0.354 0.000 1.255 135 I HN 0.634 nan 8.210 nan 0.000 0.445 136 N N 0.478 119.120 118.700 -0.098 0.000 2.457 136 N HA 0.322 5.117 4.740 0.091 0.000 0.290 136 N C 0.492 175.976 175.510 -0.043 0.000 1.232 136 N CA -0.333 52.687 53.050 -0.051 0.000 0.852 136 N CB 0.999 39.469 38.487 -0.028 0.000 1.313 136 N HN 0.741 nan 8.380 nan 0.000 0.522 137 T N -3.554 110.979 114.554 -0.037 0.000 3.098 137 T HA -0.013 4.392 4.350 0.091 0.000 0.266 137 T C 0.342 175.019 174.700 -0.038 0.000 1.145 137 T CA 0.941 63.011 62.100 -0.051 0.000 1.092 137 T CB -0.394 68.435 68.868 -0.065 0.000 0.908 137 T HN 0.573 nan 8.240 nan 0.000 0.526 138 E N 0.932 121.119 120.200 -0.022 0.000 2.489 138 E HA 0.404 4.809 4.350 0.091 0.000 0.193 138 E C 1.580 178.177 176.600 -0.004 0.000 1.057 138 E CA 0.470 56.860 56.400 -0.016 0.000 0.866 138 E CB -0.282 29.411 29.700 -0.012 0.000 0.916 138 E HN 0.604 nan 8.360 nan 0.000 0.500 139 G N -0.267 108.541 108.800 0.013 0.000 2.175 139 G HA2 -0.252 3.763 3.960 0.091 0.000 0.244 139 G HA3 -0.252 3.763 3.960 0.091 0.000 0.244 139 G C 0.400 175.384 174.900 0.140 0.000 0.982 139 G CA -0.057 45.074 45.100 0.051 0.000 0.641 139 G HN 0.524 nan 8.290 nan 0.000 0.527 140 A N -0.478 122.394 122.820 0.085 0.000 2.279 140 A HA 0.900 5.275 4.320 0.091 0.000 0.303 140 A C -0.129 177.448 177.584 -0.012 0.000 1.108 140 A CA -0.084 51.992 52.037 0.063 0.000 0.830 140 A CB 1.230 20.231 19.000 0.002 0.000 1.106 140 A HN 1.365 nan 8.150 nan 0.000 0.493 141 I N -0.060 120.463 120.570 -0.078 0.000 2.722 141 I HA 0.503 4.728 4.170 0.091 0.000 0.295 141 I C -1.027 175.001 176.117 -0.148 0.000 1.161 141 I CA -0.529 60.618 61.300 -0.254 0.000 1.032 141 I CB 1.899 39.558 38.000 -0.568 0.000 1.244 141 I HN 0.742 nan 8.210 nan 0.000 0.421 142 K N 6.717 127.028 120.400 -0.148 0.000 2.443 142 K HA 0.592 4.966 4.320 0.091 0.000 0.251 142 K C -1.605 174.955 176.600 -0.066 0.000 0.972 142 K CA -0.890 55.348 56.287 -0.082 0.000 0.833 142 K CB 2.552 35.018 32.500 -0.056 0.000 1.317 142 K HN 0.425 nan 8.250 nan 0.000 0.441 143 L N 1.600 122.827 121.223 0.007 0.000 2.292 143 L HA 0.542 4.937 4.340 0.091 0.000 0.284 143 L C -0.176 176.775 176.870 0.134 0.000 1.065 143 L CA -0.482 54.413 54.840 0.093 0.000 0.806 143 L CB 1.385 43.629 42.059 0.308 0.000 1.175 143 L HN 0.689 nan 8.230 nan 0.000 0.431 144 A N 1.499 124.376 122.820 0.095 0.000 2.365 144 A HA 0.625 5.000 4.320 0.091 0.000 0.318 144 A C -0.195 177.479 177.584 0.150 0.000 1.091 144 A CA -0.358 51.685 52.037 0.010 0.000 0.763 144 A CB 0.979 19.867 19.000 -0.186 0.000 1.248 144 A HN 0.887 nan 8.150 nan 0.000 0.442 145 D N -1.073 119.354 120.400 0.045 0.000 3.068 145 D HA -0.174 4.521 4.640 0.091 0.000 0.218 145 D C -0.517 175.776 176.300 -0.012 0.000 1.145 145 D CA 1.028 55.083 54.000 0.092 0.000 0.896 145 D CB -1.736 39.136 40.800 0.121 0.000 1.105 145 D HN 0.509 nan 8.370 nan 0.000 0.423 146 F N 0.879 120.890 119.950 0.103 0.000 2.519 146 F HA 0.391 4.968 4.527 0.084 0.000 0.375 146 F C 1.701 177.496 175.800 -0.008 0.000 1.084 146 F CA 1.583 59.643 58.000 0.099 0.000 1.147 146 F CB 0.243 39.394 39.000 0.251 0.000 1.088 146 F HN 0.199 nan 8.300 nan 0.000 0.555 147 G N 4.371 113.049 108.800 -0.204 0.000 2.175 147 G HA2 -0.317 3.698 3.960 0.091 0.000 0.244 147 G HA3 -0.317 3.698 3.960 0.091 0.000 0.244 147 G C 0.692 175.577 174.900 -0.025 0.000 0.982 147 G CA 0.175 45.279 45.100 0.006 0.000 0.641 147 G HN 0.602 nan 8.290 nan 0.000 0.527 148 L N 1.065 122.253 121.223 -0.060 0.000 2.749 148 L HA 0.487 4.882 4.340 0.091 0.000 0.245 148 L C 2.584 179.505 176.870 0.086 0.000 1.156 148 L CA 1.782 56.600 54.840 -0.037 0.000 0.890 148 L CB -0.370 41.640 42.059 -0.082 0.000 1.036 148 L HN 0.526 nan 8.230 nan 0.000 0.441 149 A N 0.190 123.045 122.820 0.058 0.000 1.956 149 A HA -0.006 4.368 4.320 0.091 0.000 0.212 149 A C 1.928 179.570 177.584 0.097 0.000 1.188 149 A CA 0.160 52.274 52.037 0.128 0.000 0.675 149 A CB -0.164 18.885 19.000 0.081 0.000 0.845 149 A HN 0.497 nan 8.150 nan 0.000 0.455 150 R N -0.201 120.319 120.500 0.033 0.000 3.298 150 R HA 0.461 4.856 4.340 0.091 0.000 0.249 150 R C 0.647 176.906 176.300 -0.068 0.000 1.563 150 R CA 0.675 56.773 56.100 -0.002 0.000 1.378 150 R CB -0.332 29.966 30.300 -0.003 0.000 1.250 150 R HN 0.239 nan 8.270 nan 0.000 0.580 151 A N -0.446 122.322 122.820 -0.088 0.000 2.312 151 A HA 0.407 4.782 4.320 0.091 0.000 0.215 151 A C 0.012 177.215 177.584 -0.634 0.000 1.256 151 A CA 0.020 51.862 52.037 -0.324 0.000 0.966 151 A CB 0.410 19.243 19.000 -0.279 0.000 1.053 151 A HN 0.304 nan 8.150 nan 0.000 0.510 152 F N -1.974 118.000 119.950 0.041 0.000 4.183 152 F HA 0.581 5.162 4.527 0.090 0.000 0.334 152 F C 0.430 176.268 175.800 0.064 0.000 1.111 152 F CA -0.319 57.714 58.000 0.055 0.000 0.867 152 F CB 0.233 39.286 39.000 0.089 0.000 1.812 152 F HN 0.078 nan 8.300 nan 0.000 0.515 153 G N 0.071 109.077 108.800 0.343 0.000 2.667 153 G HA2 0.506 4.521 3.960 0.091 0.000 0.298 153 G HA3 0.506 4.521 3.960 0.091 0.000 0.298 153 G C -2.006 172.978 174.900 0.140 0.000 1.377 153 G CA -0.771 44.442 45.100 0.188 0.000 0.964 153 G HN 0.568 nan 8.290 nan 0.000 0.493 154 V N 3.852 123.827 119.914 0.100 0.000 2.458 154 V HA 0.267 4.442 4.120 0.091 0.000 0.287 154 V C -0.470 175.641 176.094 0.028 0.000 1.009 154 V CA -0.676 61.654 62.300 0.051 0.000 1.091 154 V CB 0.374 32.222 31.823 0.041 0.000 0.960 154 V HN 0.777 nan 8.190 nan 0.000 0.476 155 P HA 0.213 nan 4.420 nan 0.000 0.330 155 P C 0.608 177.908 177.300 0.001 0.000 1.414 155 P CA 0.394 63.496 63.100 0.002 0.000 0.878 155 P CB 0.896 32.586 31.700 -0.016 0.000 2.176 156 V N -2.035 117.885 119.914 0.011 0.000 3.473 156 V HA 0.296 4.470 4.120 0.091 0.000 0.253 156 V C 1.036 177.142 176.094 0.019 0.000 1.340 156 V CA 0.369 62.676 62.300 0.011 0.000 1.103 156 V CB 0.211 32.042 31.823 0.014 0.000 0.881 156 V HN 0.372 nan 8.190 nan 0.000 0.451 157 R N -0.682 119.846 120.500 0.047 0.000 3.278 157 R HA 0.497 4.892 4.340 0.091 0.000 0.256 157 R C -0.109 176.169 176.300 -0.037 0.000 1.230 157 R CA 0.130 56.254 56.100 0.040 0.000 1.006 157 R CB 0.745 31.156 30.300 0.184 0.000 1.440 157 R HN 0.268 nan 8.270 nan 0.000 0.449 158 T N -1.661 112.851 114.554 -0.069 0.000 2.946 158 T HA 0.117 4.522 4.350 0.091 0.000 0.295 158 T C 1.293 175.899 174.700 -0.157 0.000 1.143 158 T CA -0.096 61.963 62.100 -0.068 0.000 0.944 158 T CB -0.241 68.646 68.868 0.033 0.000 1.800 158 T HN 0.642 nan 8.240 nan 0.000 0.590 159 Y N -0.554 119.628 120.300 -0.197 0.000 2.200 159 Y HA 0.118 4.722 4.550 0.091 0.000 0.290 159 Y C 2.426 178.165 175.900 -0.268 0.000 1.137 159 Y CA 1.529 59.505 58.100 -0.207 0.000 1.163 159 Y CB -1.353 37.041 38.460 -0.110 0.000 0.988 159 Y HN 0.570 nan 8.280 nan 0.000 0.518 160 T N 0.859 114.657 114.554 -1.259 0.000 3.186 160 T HA 0.188 4.593 4.350 0.091 0.000 0.257 160 T C -0.798 173.650 174.700 -0.420 0.000 1.029 160 T CA -0.076 61.491 62.100 -0.888 0.000 0.916 160 T CB -0.962 67.261 68.868 -1.074 0.000 1.041 160 T HN 0.606 nan 8.240 nan 0.000 0.562 161 H N 1.104 120.000 119.070 -0.290 0.000 3.750 161 H HA -0.100 4.511 4.556 0.091 0.000 0.291 161 H C 0.102 175.336 175.328 -0.156 0.000 0.758 161 H CA 1.104 57.051 56.048 -0.168 0.000 0.856 161 H CB -0.724 28.960 29.762 -0.130 0.000 1.390 161 H HN 0.614 nan 8.280 nan 0.000 0.319 162 E N 0.665 120.856 120.200 -0.015 0.000 4.510 162 E HA 0.597 5.002 4.350 0.091 0.000 0.137 162 E C -0.569 176.010 176.600 -0.034 0.000 1.210 162 E CA -0.591 55.788 56.400 -0.034 0.000 0.746 162 E CB 1.303 30.976 29.700 -0.045 0.000 2.029 162 E HN 0.098 nan 8.360 nan 0.000 0.467 163 V N 2.318 122.199 119.914 -0.055 0.000 2.532 163 V HA 0.202 4.377 4.120 0.091 0.000 0.294 163 V C 0.163 176.184 176.094 -0.121 0.000 1.036 163 V CA -0.491 61.761 62.300 -0.081 0.000 0.876 163 V CB 1.393 33.164 31.823 -0.086 0.000 1.012 163 V HN 0.355 nan 8.190 nan 0.000 0.432 164 V N 3.001 122.844 119.914 -0.119 0.000 4.519 164 V HA 0.451 4.626 4.120 0.091 0.000 0.264 164 V C 0.674 176.632 176.094 -0.226 0.000 0.975 164 V CA 0.276 62.490 62.300 -0.143 0.000 0.704 164 V CB 0.999 32.756 31.823 -0.110 0.000 1.119 164 V HN 0.854 nan 8.190 nan 0.000 0.345 165 T N -0.142 114.285 114.554 -0.212 0.000 3.705 165 T HA 0.333 4.738 4.350 0.091 0.000 0.342 165 T C -0.551 174.055 174.700 -0.156 0.000 1.043 165 T CA -0.570 61.315 62.100 -0.358 0.000 1.071 165 T CB 0.582 69.138 68.868 -0.520 0.000 1.124 165 T HN 0.256 nan 8.240 nan 0.000 0.467 166 L N 3.442 124.613 121.223 -0.087 0.000 2.591 166 L HA 0.278 4.673 4.340 0.091 0.000 0.228 166 L C 1.806 178.771 176.870 0.158 0.000 1.133 166 L CA 0.246 55.113 54.840 0.044 0.000 0.880 166 L CB -1.350 40.735 42.059 0.042 0.000 1.033 166 L HN 0.710 nan 8.230 nan 0.000 0.450 167 W N 0.085 121.273 121.300 -0.187 0.000 2.342 167 W HA -0.176 4.535 4.660 0.086 0.000 0.297 167 W C 1.786 178.053 176.519 -0.421 0.000 1.213 167 W CA 0.628 57.740 57.345 -0.388 0.000 1.251 167 W CB -1.111 27.905 29.460 -0.740 0.000 1.136 167 W HN 0.214 nan 8.180 nan 0.000 0.526 168 Y N -0.684 119.846 120.300 0.383 0.000 2.524 168 Y HA 0.291 4.891 4.550 0.085 0.000 0.266 168 Y C 0.917 177.032 175.900 0.358 0.000 1.180 168 Y CA -0.722 57.587 58.100 0.348 0.000 1.244 168 Y CB -0.566 38.026 38.460 0.219 0.000 1.125 168 Y HN -0.360 nan 8.280 nan 0.000 0.524 169 R N 1.448 122.140 120.500 0.320 0.000 2.267 169 R HA 0.521 4.916 4.340 0.091 0.000 0.319 169 R C 0.336 176.610 176.300 -0.043 0.000 1.067 169 R CA -0.368 55.813 56.100 0.136 0.000 0.936 169 R CB 0.735 31.052 30.300 0.029 0.000 1.006 169 R HN 0.229 nan 8.270 nan 0.000 0.452 170 A N 5.824 128.465 122.820 -0.298 0.000 2.483 170 A HA 0.117 4.492 4.320 0.091 0.000 0.238 170 A C -1.256 175.934 177.584 -0.655 0.000 1.070 170 A CA -1.064 50.360 52.037 -1.022 0.000 0.770 170 A CB 0.046 18.713 19.000 -0.555 0.000 1.008 170 A HN 0.580 nan 8.150 nan 0.000 0.497 171 P HA -0.218 nan 4.420 nan 0.000 0.217 171 P C 0.996 178.386 177.300 0.151 0.000 1.150 171 P CA 1.615 64.625 63.100 -0.151 0.000 0.832 171 P CB 0.007 31.770 31.700 0.105 0.000 0.787 172 E N 0.640 120.955 120.200 0.193 0.000 2.160 172 E HA -0.159 4.246 4.350 0.091 0.000 0.195 172 E C 2.145 178.829 176.600 0.141 0.000 0.991 172 E CA 1.075 57.700 56.400 0.376 0.000 0.810 172 E CB -1.269 28.645 29.700 0.357 0.000 0.742 172 E HN 0.340 nan 8.360 nan 0.000 0.466 173 I N 0.921 121.471 120.570 -0.034 0.000 2.333 173 I HA -0.177 4.048 4.170 0.091 0.000 0.246 173 I C 2.566 178.663 176.117 -0.032 0.000 1.106 173 I CA 0.621 61.863 61.300 -0.096 0.000 1.411 173 I CB -0.217 37.618 38.000 -0.275 0.000 1.082 173 I HN -0.027 nan 8.210 nan 0.000 0.420 174 L N 0.366 121.567 121.223 -0.037 0.000 2.353 174 L HA -0.142 4.253 4.340 0.091 0.000 0.220 174 L C 1.881 178.776 176.870 0.041 0.000 1.133 174 L CA 0.950 55.777 54.840 -0.022 0.000 0.798 174 L CB -0.332 41.689 42.059 -0.064 0.000 0.922 174 L HN 0.302 nan 8.230 nan 0.000 0.445 175 L N -0.484 120.796 121.223 0.096 0.000 2.653 175 L HA 0.243 4.638 4.340 0.091 0.000 0.231 175 L C 1.311 178.240 176.870 0.098 0.000 1.153 175 L CA 0.403 55.325 54.840 0.137 0.000 0.933 175 L CB -0.086 42.077 42.059 0.174 0.000 1.175 175 L HN 0.439 nan 8.230 nan 0.000 0.473 176 G N -0.268 108.574 108.800 0.071 0.000 2.157 176 G HA2 -0.303 3.712 3.960 0.091 0.000 0.239 176 G HA3 -0.303 3.712 3.960 0.091 0.000 0.239 176 G C 0.321 175.257 174.900 0.059 0.000 0.982 176 G CA 0.031 45.163 45.100 0.054 0.000 0.650 176 G HN 0.374 nan 8.290 nan 0.000 0.527 177 C N 1.938 121.300 119.300 0.102 0.000 2.627 177 C HA 0.578 5.093 4.460 0.091 0.000 0.404 177 C C 2.028 177.111 174.990 0.155 0.000 1.340 177 C CA 0.572 59.672 59.018 0.137 0.000 1.758 177 C CB -0.189 27.685 27.740 0.225 0.000 2.501 177 C HN 0.648 nan 8.230 nan 0.000 0.588 178 K N 3.589 123.967 120.400 -0.037 0.000 2.323 178 K HA 0.041 4.415 4.320 0.091 0.000 0.197 178 K C -0.152 176.201 176.600 -0.412 0.000 1.043 178 K CA 0.860 57.009 56.287 -0.229 0.000 0.997 178 K CB -0.050 32.137 32.500 -0.521 0.000 0.807 178 K HN 0.692 nan 8.250 nan 0.000 0.497 179 Y N 2.355 122.665 120.300 0.017 0.000 2.897 179 Y HA 0.205 4.805 4.550 0.084 0.000 0.372 179 Y C -0.444 175.419 175.900 -0.062 0.000 1.034 179 Y CA -2.181 55.861 58.100 -0.096 0.000 1.627 179 Y CB -0.923 37.516 38.460 -0.034 0.000 1.474 179 Y HN 0.042 nan 8.280 nan 0.000 0.517 180 Y N -1.167 119.213 120.300 0.133 0.000 2.426 180 Y HA 0.444 5.039 4.550 0.075 0.000 0.344 180 Y C 0.853 176.807 175.900 0.090 0.000 1.256 180 Y CA -1.051 57.114 58.100 0.109 0.000 1.451 180 Y CB 0.296 38.803 38.460 0.078 0.000 1.342 180 Y HN 0.172 nan 8.280 nan 0.000 0.600 181 S N -0.624 115.222 115.700 0.244 0.000 2.713 181 S HA 0.255 4.779 4.470 0.091 0.000 0.296 181 S C 1.191 175.847 174.600 0.093 0.000 1.114 181 S CA -0.188 58.080 58.200 0.113 0.000 0.997 181 S CB 0.575 63.816 63.200 0.070 0.000 1.249 181 S HN 0.942 nan 8.310 nan 0.000 0.534 182 T N -1.602 112.903 114.554 -0.081 0.000 2.849 182 T HA -0.059 4.346 4.350 0.091 0.000 0.270 182 T C 1.968 176.635 174.700 -0.056 0.000 1.066 182 T CA 1.271 63.163 62.100 -0.346 0.000 1.130 182 T CB -1.203 67.091 68.868 -0.957 0.000 0.864 182 T HN 0.942 nan 8.240 nan 0.000 0.481 183 A N 1.983 124.836 122.820 0.054 0.000 1.986 183 A HA -0.019 4.355 4.320 0.091 0.000 0.220 183 A C 2.724 180.426 177.584 0.196 0.000 1.171 183 A CA 1.988 54.109 52.037 0.139 0.000 0.640 183 A CB -1.263 17.807 19.000 0.116 0.000 0.811 183 A HN 0.951 nan 8.150 nan 0.000 0.451 184 V N -1.929 118.092 119.914 0.179 0.000 2.594 184 V HA -0.223 3.952 4.120 0.091 0.000 0.253 184 V C 1.636 177.877 176.094 0.246 0.000 1.069 184 V CA 2.504 64.905 62.300 0.168 0.000 1.082 184 V CB -0.762 31.086 31.823 0.041 0.000 0.680 184 V HN 0.441 nan 8.190 nan 0.000 0.469 185 D N 0.551 121.104 120.400 0.256 0.000 2.149 185 D HA -0.025 4.670 4.640 0.091 0.000 0.201 185 D C 2.267 178.718 176.300 0.252 0.000 0.972 185 D CA 1.411 55.569 54.000 0.263 0.000 0.835 185 D CB -0.052 40.965 40.800 0.362 0.000 0.966 185 D HN 0.435 nan 8.370 nan 0.000 0.476 186 I N 0.661 121.397 120.570 0.276 0.000 2.179 186 I HA -0.225 4.000 4.170 0.091 0.000 0.242 186 I C 2.434 178.673 176.117 0.203 0.000 1.088 186 I CA 0.785 62.214 61.300 0.214 0.000 1.357 186 I CB -1.037 37.087 38.000 0.207 0.000 1.051 186 I HN 0.274 nan 8.210 nan 0.000 0.409 187 W N 2.302 123.664 121.300 0.103 0.000 2.335 187 W HA -0.250 4.425 4.660 0.025 0.000 0.311 187 W C 2.578 179.184 176.519 0.146 0.000 1.213 187 W CA 2.018 59.427 57.345 0.106 0.000 1.274 187 W CB -0.451 29.060 29.460 0.085 0.000 1.148 187 W HN 0.098 nan 8.180 nan 0.000 0.498 188 S N 1.297 117.221 115.700 0.373 0.000 2.359 188 S HA -0.245 4.280 4.470 0.091 0.000 0.224 188 S C 1.732 176.403 174.600 0.119 0.000 1.035 188 S CA 1.666 60.041 58.200 0.293 0.000 1.018 188 S CB -0.944 62.396 63.200 0.234 0.000 0.876 188 S HN 0.249 nan 8.310 nan 0.000 0.448 189 L N 2.008 123.279 121.223 0.080 0.000 2.046 189 L HA 0.005 4.400 4.340 0.091 0.000 0.208 189 L C 2.298 179.205 176.870 0.062 0.000 1.077 189 L CA 1.941 56.806 54.840 0.043 0.000 0.747 189 L CB -1.351 40.733 42.059 0.042 0.000 0.896 189 L HN 0.324 nan 8.230 nan 0.000 0.432 190 G N -1.422 107.388 108.800 0.017 0.000 2.440 190 G HA2 -0.284 3.731 3.960 0.091 0.000 0.218 190 G HA3 -0.284 3.731 3.960 0.091 0.000 0.218 190 G C 1.623 176.498 174.900 -0.041 0.000 1.154 190 G CA 1.038 46.141 45.100 0.004 0.000 0.767 190 G HN 0.532 nan 8.290 nan 0.000 0.552 191 C N 0.403 119.639 119.300 -0.107 0.000 2.432 191 C HA 0.019 4.534 4.460 0.091 0.000 0.277 191 C C 2.840 177.875 174.990 0.074 0.000 1.249 191 C CA 0.535 59.525 59.018 -0.048 0.000 1.725 191 C CB -0.997 26.849 27.740 0.176 0.000 2.028 191 C HN 0.477 nan 8.230 nan 0.000 0.477 192 I N 0.164 120.808 120.570 0.123 0.000 2.226 192 I HA -0.198 4.027 4.170 0.091 0.000 0.245 192 I C 2.454 178.663 176.117 0.155 0.000 1.100 192 I CA 1.492 62.849 61.300 0.094 0.000 1.374 192 I CB -0.588 37.401 38.000 -0.018 0.000 1.057 192 I HN 0.265 nan 8.210 nan 0.000 0.413 193 F N 2.326 122.265 119.950 -0.018 0.000 2.095 193 F HA -0.233 4.344 4.527 0.084 0.000 0.298 193 F C 2.469 178.244 175.800 -0.041 0.000 1.104 193 F CA 1.375 59.371 58.000 -0.006 0.000 1.232 193 F CB -0.814 38.173 39.000 -0.023 0.000 0.987 193 F HN 0.017 nan 8.300 nan 0.000 0.475 194 A N -0.191 122.513 122.820 -0.192 0.000 1.933 194 A HA -0.224 4.151 4.320 0.091 0.000 0.218 194 A C 2.295 179.739 177.584 -0.234 0.000 1.175 194 A CA 1.711 53.526 52.037 -0.371 0.000 0.628 194 A CB -1.012 17.755 19.000 -0.388 0.000 0.814 194 A HN 0.571 nan 8.150 nan 0.000 0.444 195 E N -0.730 119.405 120.200 -0.108 0.000 2.106 195 E HA -0.160 4.245 4.350 0.091 0.000 0.192 195 E C 2.069 178.653 176.600 -0.026 0.000 0.984 195 E CA 1.142 57.507 56.400 -0.058 0.000 0.806 195 E CB -0.168 29.561 29.700 0.048 0.000 0.750 195 E HN 0.657 nan 8.360 nan 0.000 0.458 196 M N -0.055 119.566 119.600 0.034 0.000 2.117 196 M HA -0.170 4.365 4.480 0.091 0.000 0.262 196 M C 2.335 178.646 176.300 0.017 0.000 1.065 196 M CA 1.088 56.437 55.300 0.082 0.000 1.114 196 M CB -0.128 32.602 32.600 0.217 0.000 1.361 196 M HN 0.091 nan 8.290 nan 0.000 0.408 197 V N 0.218 120.099 119.914 -0.055 0.000 2.270 197 V HA -0.230 3.945 4.120 0.091 0.000 0.245 197 V C 2.550 178.576 176.094 -0.113 0.000 1.043 197 V CA 2.384 64.620 62.300 -0.105 0.000 1.014 197 V CB -1.243 30.428 31.823 -0.254 0.000 0.645 197 V HN 0.634 nan 8.190 nan 0.000 0.447 198 T N -2.923 111.543 114.554 -0.147 0.000 3.081 198 T HA 0.021 4.426 4.350 0.091 0.000 0.255 198 T C 1.037 175.670 174.700 -0.112 0.000 1.113 198 T CA 0.254 62.270 62.100 -0.141 0.000 1.082 198 T CB -0.163 68.594 68.868 -0.186 0.000 0.939 198 T HN 0.512 nan 8.240 nan 0.000 0.506 199 R N -0.073 120.373 120.500 -0.091 0.000 3.656 199 R HA -0.118 4.277 4.340 0.091 0.000 0.297 199 R C -0.058 176.194 176.300 -0.080 0.000 1.166 199 R CA 0.621 56.677 56.100 -0.073 0.000 0.799 199 R CB -2.035 28.221 30.300 -0.074 0.000 1.285 199 R HN 0.568 nan 8.270 nan 0.000 0.477 200 R N -0.135 120.303 120.500 -0.104 0.000 2.561 200 R HA 0.543 4.938 4.340 0.091 0.000 0.266 200 R C -1.005 175.195 176.300 -0.168 0.000 1.091 200 R CA 0.074 56.096 56.100 -0.130 0.000 0.927 200 R CB 1.542 31.748 30.300 -0.157 0.000 1.240 200 R HN 0.184 nan 8.270 nan 0.000 0.449 201 A N 4.045 126.752 122.820 -0.188 0.000 2.531 201 A HA 0.094 4.469 4.320 0.091 0.000 0.236 201 A C 1.076 178.424 177.584 -0.393 0.000 1.062 201 A CA -0.123 51.765 52.037 -0.248 0.000 0.760 201 A CB 0.239 18.981 19.000 -0.430 0.000 0.995 201 A HN 0.872 nan 8.150 nan 0.000 0.501 202 L N 0.633 121.577 121.223 -0.464 0.000 1.973 202 L HA -0.023 4.372 4.340 0.091 0.000 0.208 202 L C 0.133 176.498 176.870 -0.842 0.000 1.073 202 L CA 1.433 55.797 54.840 -0.793 0.000 0.746 202 L CB -0.205 41.176 42.059 -1.131 0.000 0.891 202 L HN 0.759 nan 8.230 nan 0.000 0.433 203 F N 0.327 120.080 119.950 -0.327 0.000 2.449 203 F HA 0.301 4.879 4.527 0.084 0.000 0.344 203 F C -2.049 173.376 175.800 -0.625 0.000 1.180 203 F CA -2.932 54.859 58.000 -0.350 0.000 1.209 203 F CB 0.086 38.988 39.000 -0.163 0.000 1.440 203 F HN -0.036 nan 8.300 nan 0.000 0.526 204 P HA 0.145 nan 4.420 nan 0.000 0.231 204 P C 0.575 177.481 177.300 -0.657 0.000 1.811 204 P CA 0.214 62.367 63.100 -1.579 0.000 1.051 204 P CB 0.449 31.263 31.700 -1.477 0.000 1.951 205 G N 2.247 110.899 108.800 -0.246 0.000 2.544 205 G HA2 0.098 4.113 3.960 0.091 0.000 0.242 205 G HA3 0.098 4.113 3.960 0.091 0.000 0.242 205 G C 0.452 175.466 174.900 0.190 0.000 1.247 205 G CA -0.374 44.733 45.100 0.013 0.000 0.840 205 G HN 0.372 nan 8.290 nan 0.000 0.578 206 D N -2.058 118.395 120.400 0.087 0.000 2.398 206 D HA 0.218 4.913 4.640 0.091 0.000 0.210 206 D C 0.753 177.079 176.300 0.042 0.000 1.094 206 D CA 0.367 54.428 54.000 0.102 0.000 0.839 206 D CB 0.462 41.301 40.800 0.064 0.000 0.963 206 D HN 0.512 nan 8.370 nan 0.000 0.506 207 S N -1.733 113.971 115.700 0.007 0.000 2.636 207 S HA 0.226 4.751 4.470 0.091 0.000 0.268 207 S C 0.352 174.909 174.600 -0.071 0.000 1.159 207 S CA -0.910 57.270 58.200 -0.034 0.000 0.815 207 S CB 1.093 64.260 63.200 -0.054 0.000 1.130 207 S HN -0.090 nan 8.310 nan 0.000 0.471 208 E N -0.229 119.917 120.200 -0.090 0.000 2.150 208 E HA -0.079 4.326 4.350 0.091 0.000 0.193 208 E C 1.442 177.907 176.600 -0.226 0.000 0.985 208 E CA 1.163 57.490 56.400 -0.122 0.000 0.814 208 E CB -0.202 29.441 29.700 -0.094 0.000 0.752 208 E HN 0.552 nan 8.360 nan 0.000 0.466 209 I N 1.328 121.732 120.570 -0.277 0.000 2.584 209 I HA -0.158 4.067 4.170 0.091 0.000 0.255 209 I C 1.806 177.561 176.117 -0.602 0.000 1.145 209 I CA 1.134 62.116 61.300 -0.531 0.000 1.462 209 I CB 0.077 37.781 38.000 -0.492 0.000 1.102 209 I HN -0.095 nan 8.210 nan 0.000 0.433 210 D N -0.583 119.635 120.400 -0.302 0.000 2.149 210 D HA -0.230 4.465 4.640 0.091 0.000 0.201 210 D C 2.106 178.298 176.300 -0.181 0.000 0.972 210 D CA 0.971 54.865 54.000 -0.176 0.000 0.835 210 D CB 0.030 40.783 40.800 -0.077 0.000 0.966 210 D HN 0.254 nan 8.370 nan 0.000 0.476 211 Q N -0.057 119.637 119.800 -0.176 0.000 2.002 211 Q HA -0.116 4.279 4.340 0.091 0.000 0.204 211 Q C 2.070 177.886 176.000 -0.307 0.000 0.988 211 Q CA 1.314 57.025 55.803 -0.154 0.000 0.843 211 Q CB -0.805 27.883 28.738 -0.083 0.000 0.908 211 Q HN 0.363 nan 8.270 nan 0.000 0.420 212 L N -0.498 120.465 121.223 -0.434 0.000 1.989 212 L HA -0.135 4.260 4.340 0.091 0.000 0.211 212 L C 2.077 178.355 176.870 -0.987 0.000 1.071 212 L CA 1.709 56.094 54.840 -0.759 0.000 0.749 212 L CB -0.754 40.835 42.059 -0.782 0.000 0.890 212 L HN 0.283 nan 8.230 nan 0.000 0.431 213 F N -0.127 119.392 119.950 -0.718 0.000 2.269 213 F HA -0.132 4.448 4.527 0.088 0.000 0.301 213 F C 2.653 178.174 175.800 -0.465 0.000 1.082 213 F CA 0.960 58.707 58.000 -0.423 0.000 1.360 213 F CB -0.965 38.010 39.000 -0.042 0.000 1.041 213 F HN 0.139 nan 8.300 nan 0.000 0.512 214 R N -0.145 120.222 120.500 -0.222 0.000 2.092 214 R HA -0.114 4.281 4.340 0.091 0.000 0.231 214 R C 2.186 178.335 176.300 -0.252 0.000 1.119 214 R CA 1.190 57.165 56.100 -0.210 0.000 0.970 214 R CB -0.419 29.817 30.300 -0.108 0.000 0.864 214 R HN 0.207 nan 8.270 nan 0.000 0.440 215 I N -0.156 120.115 120.570 -0.499 0.000 2.315 215 I HA -0.244 3.981 4.170 0.091 0.000 0.248 215 I C 1.545 177.732 176.117 0.116 0.000 1.117 215 I CA 1.064 61.983 61.300 -0.636 0.000 1.404 215 I CB -0.120 37.586 38.000 -0.490 0.000 1.071 215 I HN 0.043 nan 8.210 nan 0.000 0.419 216 F N 0.966 120.928 119.950 0.019 0.000 2.186 216 F HA -0.079 4.498 4.527 0.083 0.000 0.299 216 F C 2.544 178.400 175.800 0.093 0.000 1.090 216 F CA 1.076 59.191 58.000 0.192 0.000 1.307 216 F CB -1.216 37.987 39.000 0.338 0.000 1.019 216 F HN 0.019 nan 8.300 nan 0.000 0.489 217 R N -0.703 119.727 120.500 -0.118 0.000 2.148 217 R HA -0.065 4.330 4.340 0.091 0.000 0.227 217 R C 1.956 178.208 176.300 -0.081 0.000 1.103 217 R CA 1.708 57.545 56.100 -0.438 0.000 0.983 217 R CB -0.576 29.218 30.300 -0.843 0.000 0.874 217 R HN 0.198 nan 8.270 nan 0.000 0.451 218 T N 0.361 114.948 114.554 0.055 0.000 2.953 218 T HA 0.053 4.457 4.350 0.091 0.000 0.247 218 T C 1.224 176.040 174.700 0.194 0.000 1.029 218 T CA 0.606 62.779 62.100 0.122 0.000 1.144 218 T CB 0.125 69.149 68.868 0.260 0.000 0.870 218 T HN -0.023 nan 8.240 nan 0.000 0.446 219 L N 0.649 122.046 121.223 0.290 0.000 2.607 219 L HA 0.450 4.845 4.340 0.091 0.000 0.228 219 L C 1.220 178.348 176.870 0.430 0.000 1.123 219 L CA 0.326 55.380 54.840 0.358 0.000 0.890 219 L CB -0.873 41.358 42.059 0.286 0.000 1.103 219 L HN 0.469 nan 8.230 nan 0.000 0.468 220 G N -0.831 108.200 108.800 0.385 0.000 2.705 220 G HA2 -0.203 3.812 3.960 0.091 0.000 0.686 220 G HA3 -0.203 3.812 3.960 0.091 0.000 0.686 220 G C -0.162 174.906 174.900 0.280 0.000 1.285 220 G CA -0.592 44.710 45.100 0.337 0.000 0.800 220 G HN -0.050 nan 8.290 nan 0.000 0.611 221 T N 4.573 119.194 114.554 0.112 0.000 2.834 221 T HA 0.482 4.887 4.350 0.091 0.000 0.298 221 T C -1.248 173.258 174.700 -0.322 0.000 0.966 221 T CA 0.256 62.174 62.100 -0.304 0.000 1.141 221 T CB 1.177 69.906 68.868 -0.233 0.000 0.905 221 T HN 0.661 nan 8.240 nan 0.000 0.535 222 P HA 0.367 nan 4.420 nan 0.000 0.274 222 P C -1.046 176.144 177.300 -0.184 0.000 1.231 222 P CA -0.393 62.420 63.100 -0.478 0.000 0.790 222 P CB 0.942 32.110 31.700 -0.888 0.000 0.951 223 D N -0.719 119.621 120.400 -0.101 0.000 2.825 223 D HA 0.169 4.864 4.640 0.091 0.000 0.327 223 D C 0.670 176.922 176.300 -0.079 0.000 1.277 223 D CA -0.591 53.359 54.000 -0.084 0.000 0.950 223 D CB -0.037 40.741 40.800 -0.036 0.000 1.438 223 D HN 0.101 nan 8.370 nan 0.000 0.526 224 E N -0.366 119.773 120.200 -0.102 0.000 2.409 224 E HA -0.033 4.372 4.350 0.091 0.000 0.198 224 E C 1.904 178.505 176.600 0.002 0.000 1.024 224 E CA 0.398 56.756 56.400 -0.071 0.000 0.861 224 E CB -0.082 29.562 29.700 -0.093 0.000 0.788 224 E HN 0.338 nan 8.360 nan 0.000 0.521 225 V N 1.048 120.969 119.914 0.013 0.000 2.307 225 V HA -0.190 3.985 4.120 0.091 0.000 0.245 225 V C 2.519 178.651 176.094 0.063 0.000 1.045 225 V CA 1.837 64.156 62.300 0.032 0.000 1.024 225 V CB -0.483 31.358 31.823 0.029 0.000 0.651 225 V HN 0.256 nan 8.190 nan 0.000 0.449 226 V N -4.862 115.111 119.914 0.098 0.000 2.992 226 V HA 0.131 4.306 4.120 0.091 0.000 0.250 226 V C 0.785 177.014 176.094 0.225 0.000 1.090 226 V CA 0.262 62.645 62.300 0.137 0.000 1.101 226 V CB 0.168 32.103 31.823 0.187 0.000 0.743 226 V HN 0.576 nan 8.190 nan 0.000 0.468 227 W N 2.728 124.024 121.300 -0.007 0.000 2.423 227 W HA 0.633 5.418 4.660 0.207 0.000 0.286 227 W C -3.339 173.156 176.519 -0.039 0.000 1.001 227 W CA -3.461 53.885 57.345 0.000 0.000 1.643 227 W CB 0.665 30.122 29.460 -0.006 0.000 1.593 227 W HN 0.108 nan 8.180 nan 0.000 0.403 228 P HA 0.185 nan 4.420 nan 0.000 0.260 228 P C 0.877 178.184 177.300 0.012 0.000 1.185 228 P CA 2.456 65.608 63.100 0.088 0.000 0.763 228 P CB 0.626 32.386 31.700 0.101 0.000 0.776 229 G N 2.100 110.813 108.800 -0.144 0.000 2.175 229 G HA2 -0.305 3.710 3.960 0.091 0.000 0.244 229 G HA3 -0.305 3.710 3.960 0.091 0.000 0.244 229 G C 0.998 175.637 174.900 -0.435 0.000 0.982 229 G CA 0.115 45.094 45.100 -0.202 0.000 0.641 229 G HN 0.506 nan 8.290 nan 0.000 0.527 230 V N 1.818 121.297 119.914 -0.724 0.000 2.332 230 V HA -0.145 4.030 4.120 0.091 0.000 0.248 230 V C 3.047 178.596 176.094 -0.909 0.000 1.055 230 V CA 4.003 65.638 62.300 -1.110 0.000 1.038 230 V CB -0.590 30.510 31.823 -1.204 0.000 0.651 230 V HN 1.163 nan 8.190 nan 0.000 0.450 231 T N -1.755 112.261 114.554 -0.897 0.000 3.051 231 T HA -0.112 4.293 4.350 0.091 0.000 0.269 231 T C 1.717 176.145 174.700 -0.452 0.000 1.127 231 T CA 1.462 62.970 62.100 -0.987 0.000 1.107 231 T CB -0.585 67.876 68.868 -0.678 0.000 0.898 231 T HN 0.751 nan 8.240 nan 0.000 0.517 232 S N 0.588 116.087 115.700 -0.334 0.000 2.558 232 S HA 0.283 4.808 4.470 0.091 0.000 0.217 232 S C 0.994 175.518 174.600 -0.127 0.000 0.975 232 S CA -0.573 57.521 58.200 -0.177 0.000 0.912 232 S CB -0.603 62.519 63.200 -0.132 0.000 0.776 232 S HN 0.334 nan 8.310 nan 0.000 0.526 233 M N 2.128 121.624 119.600 -0.172 0.000 2.250 233 M HA 0.152 4.687 4.480 0.091 0.000 0.337 233 M C -1.561 174.744 176.300 0.010 0.000 1.161 233 M CA -1.470 53.784 55.300 -0.076 0.000 1.088 233 M CB -0.537 32.003 32.600 -0.100 0.000 1.639 233 M HN -0.017 nan 8.290 nan 0.000 0.447 234 P HA -0.167 nan 4.420 nan 0.000 0.216 234 P C 0.471 177.800 177.300 0.047 0.000 1.153 234 P CA 1.487 64.605 63.100 0.030 0.000 0.858 234 P CB 0.220 31.935 31.700 0.026 0.000 0.789 235 D N -3.472 116.977 120.400 0.082 0.000 2.369 235 D HA 0.020 4.715 4.640 0.091 0.000 0.211 235 D C 0.292 176.679 176.300 0.145 0.000 1.077 235 D CA -0.191 53.869 54.000 0.099 0.000 0.842 235 D CB -0.176 40.691 40.800 0.112 0.000 0.947 235 D HN 0.194 nan 8.370 nan 0.000 0.509 236 Y N 2.282 122.591 120.300 0.015 0.000 2.597 236 Y HA 0.008 4.612 4.550 0.090 0.000 0.336 236 Y C 0.140 175.846 175.900 -0.323 0.000 1.216 236 Y CA 0.232 58.313 58.100 -0.032 0.000 1.463 236 Y CB 0.471 38.880 38.460 -0.084 0.000 1.303 236 Y HN -0.373 nan 8.280 nan 0.000 0.576 237 K N 7.493 127.049 120.400 -1.406 0.000 2.545 237 K HA 0.250 4.625 4.320 0.091 0.000 0.252 237 K C -2.314 173.605 176.600 -1.135 0.000 0.948 237 K CA -1.959 53.681 56.287 -1.079 0.000 0.827 237 K CB 1.575 33.455 32.500 -1.034 0.000 1.128 237 K HN 0.371 nan 8.250 nan 0.000 0.429 238 P HA -0.170 nan 4.420 nan 0.000 0.220 238 P C 0.744 177.897 177.300 -0.246 0.000 1.144 238 P CA 1.209 64.190 63.100 -0.199 0.000 0.800 238 P CB 0.263 31.924 31.700 -0.066 0.000 0.772 239 S N -2.647 112.870 115.700 -0.305 0.000 2.671 239 S HA 0.079 4.604 4.470 0.091 0.000 0.220 239 S C 0.420 174.964 174.600 -0.092 0.000 0.951 239 S CA -0.394 57.701 58.200 -0.176 0.000 0.932 239 S CB -1.101 62.025 63.200 -0.124 0.000 0.777 239 S HN -0.145 nan 8.310 nan 0.000 0.508 240 F N 3.233 123.096 119.950 -0.145 0.000 2.553 240 F HA 0.381 4.962 4.527 0.090 0.000 0.356 240 F C -1.976 173.636 175.800 -0.314 0.000 1.142 240 F CA -2.488 55.443 58.000 -0.115 0.000 1.322 240 F CB -0.611 38.347 39.000 -0.071 0.000 1.126 240 F HN 0.025 nan 8.300 nan 0.000 0.599 241 P HA 0.047 nan 4.420 nan 0.000 0.269 241 P C -0.734 176.152 177.300 -0.689 0.000 1.209 241 P CA -0.152 62.488 63.100 -0.766 0.000 0.776 241 P CB 0.514 31.308 31.700 -1.509 0.000 0.876 242 K N 2.916 122.979 120.400 -0.561 0.000 2.296 242 K HA 0.229 4.604 4.320 0.091 0.000 0.257 242 K C -0.556 175.878 176.600 -0.276 0.000 1.088 242 K CA -0.082 56.014 56.287 -0.318 0.000 0.980 242 K CB 0.359 32.753 32.500 -0.178 0.000 1.430 242 K HN 0.515 nan 8.250 nan 0.000 0.441 243 W N 0.883 122.160 121.300 -0.038 0.000 2.381 243 W HA 0.433 5.146 4.660 0.088 0.000 0.329 243 W C 0.535 177.072 176.519 0.029 0.000 1.157 243 W CA -1.047 56.300 57.345 0.003 0.000 1.240 243 W CB 1.202 30.681 29.460 0.032 0.000 1.199 243 W HN 0.389 nan 8.180 nan 0.000 0.579 244 A N 2.981 125.972 122.820 0.286 0.000 2.286 244 A HA 0.486 4.861 4.320 0.091 0.000 0.286 244 A C 0.147 177.855 177.584 0.206 0.000 1.097 244 A CA -0.657 51.495 52.037 0.193 0.000 0.821 244 A CB 0.526 19.611 19.000 0.142 0.000 1.076 244 A HN 0.663 nan 8.150 nan 0.000 0.490 245 R N 0.989 121.602 120.500 0.189 0.000 2.438 245 R HA 0.207 4.602 4.340 0.091 0.000 0.287 245 R C -0.516 175.880 176.300 0.160 0.000 1.077 245 R CA -0.001 56.222 56.100 0.204 0.000 1.034 245 R CB 0.346 30.780 30.300 0.225 0.000 0.993 245 R HN 0.833 nan 8.270 nan 0.000 0.459 246 Q N 2.291 122.178 119.800 0.145 0.000 2.222 246 Q HA 0.158 4.553 4.340 0.091 0.000 0.252 246 Q C -0.809 175.272 176.000 0.135 0.000 0.926 246 Q CA -0.761 55.101 55.803 0.097 0.000 0.899 246 Q CB 1.693 30.452 28.738 0.035 0.000 1.250 246 Q HN 0.569 nan 8.270 nan 0.000 0.441 247 D N 1.029 121.498 120.400 0.116 0.000 2.382 247 D HA -0.008 4.687 4.640 0.091 0.000 0.245 247 D C 0.547 176.950 176.300 0.172 0.000 1.120 247 D CA 0.221 54.321 54.000 0.167 0.000 0.890 247 D CB 0.649 41.512 40.800 0.106 0.000 1.201 247 D HN 0.436 nan 8.370 nan 0.000 0.433 248 F N 1.144 121.075 119.950 -0.031 0.000 2.333 248 F HA -0.195 4.385 4.527 0.088 0.000 0.300 248 F C 2.693 178.443 175.800 -0.084 0.000 1.083 248 F CA 0.734 58.691 58.000 -0.071 0.000 1.395 248 F CB -0.543 38.404 39.000 -0.088 0.000 1.056 248 F HN 0.315 nan 8.300 nan 0.000 0.529 249 S N -0.355 115.403 115.700 0.098 0.000 2.400 249 S HA -0.275 4.250 4.470 0.091 0.000 0.232 249 S C 2.064 176.643 174.600 -0.035 0.000 1.025 249 S CA 1.430 59.643 58.200 0.021 0.000 0.993 249 S CB -0.563 62.651 63.200 0.024 0.000 0.808 249 S HN 0.500 nan 8.310 nan 0.000 0.478 250 K N 0.493 120.865 120.400 -0.046 0.000 2.314 250 K HA 0.156 4.531 4.320 0.091 0.000 0.198 250 K C 1.706 178.214 176.600 -0.153 0.000 1.045 250 K CA 0.641 56.879 56.287 -0.083 0.000 0.988 250 K CB 0.026 32.489 32.500 -0.060 0.000 0.783 250 K HN 0.337 nan 8.250 nan 0.000 0.484 251 V N 0.872 120.647 119.914 -0.232 0.000 2.379 251 V HA -0.094 4.081 4.120 0.091 0.000 0.243 251 V C 1.173 177.059 176.094 -0.346 0.000 1.035 251 V CA 1.145 63.226 62.300 -0.365 0.000 1.035 251 V CB 0.727 32.152 31.823 -0.663 0.000 0.673 251 V HN 0.237 nan 8.190 nan 0.000 0.457 252 V N -0.636 119.098 119.914 -0.300 0.000 2.592 252 V HA 0.446 4.621 4.120 0.091 0.000 0.278 252 V C -2.580 173.408 176.094 -0.177 0.000 1.087 252 V CA -1.829 60.313 62.300 -0.265 0.000 1.282 252 V CB 0.073 31.705 31.823 -0.317 0.000 1.543 252 V HN 0.308 nan 8.190 nan 0.000 0.606 253 P HA 0.466 nan 4.420 nan 0.000 0.288 253 P C -2.460 174.783 177.300 -0.096 0.000 1.267 253 P CA -1.404 61.638 63.100 -0.097 0.000 0.815 253 P CB 1.971 33.621 31.700 -0.083 0.000 0.989 254 P HA 0.196 nan 4.420 nan 0.000 0.263 254 P C 0.076 177.352 177.300 -0.040 0.000 1.821 254 P CA -0.652 62.418 63.100 -0.050 0.000 1.186 254 P CB 0.059 31.739 31.700 -0.033 0.000 1.623 255 L N 2.060 123.241 121.223 -0.070 0.000 2.554 255 L HA 0.022 4.417 4.340 0.091 0.000 0.293 255 L C 0.266 177.126 176.870 -0.018 0.000 1.252 255 L CA 0.245 55.050 54.840 -0.057 0.000 0.862 255 L CB -0.229 41.729 42.059 -0.168 0.000 1.113 255 L HN 0.129 nan 8.230 nan 0.000 0.510 256 D N 1.607 122.034 120.400 0.045 0.000 2.371 256 D HA 0.066 4.761 4.640 0.091 0.000 0.242 256 D C 0.721 177.034 176.300 0.022 0.000 1.218 256 D CA -0.114 53.922 54.000 0.059 0.000 0.945 256 D CB 0.409 41.285 40.800 0.127 0.000 1.137 256 D HN 0.672 nan 8.370 nan 0.000 0.464 257 E N -0.429 119.790 120.200 0.033 0.000 2.204 257 E HA -0.189 4.216 4.350 0.091 0.000 0.195 257 E C 0.936 177.549 176.600 0.021 0.000 0.990 257 E CA 1.229 57.639 56.400 0.017 0.000 0.821 257 E CB -0.191 29.525 29.700 0.026 0.000 0.750 257 E HN 0.476 nan 8.360 nan 0.000 0.477 258 D N -1.154 119.294 120.400 0.081 0.000 2.123 258 D HA -0.046 4.649 4.640 0.091 0.000 0.200 258 D C 1.775 177.971 176.300 -0.173 0.000 0.976 258 D CA 1.342 55.433 54.000 0.152 0.000 0.831 258 D CB -0.429 40.611 40.800 0.399 0.000 0.974 258 D HN 0.356 nan 8.370 nan 0.000 0.469 259 G N 0.684 109.198 108.800 -0.477 0.000 2.404 259 G HA2 -0.245 3.770 3.960 0.091 0.000 0.215 259 G HA3 -0.245 3.770 3.960 0.091 0.000 0.215 259 G C 1.747 176.406 174.900 -0.401 0.000 1.174 259 G CA 0.201 44.726 45.100 -0.959 0.000 0.780 259 G HN 0.188 nan 8.290 nan 0.000 0.537 260 R N 0.098 120.463 120.500 -0.226 0.000 2.127 260 R HA -0.049 4.346 4.340 0.091 0.000 0.238 260 R C 2.846 179.045 176.300 -0.168 0.000 1.134 260 R CA 1.290 57.316 56.100 -0.124 0.000 0.975 260 R CB -0.268 30.007 30.300 -0.041 0.000 0.865 260 R HN 0.405 nan 8.270 nan 0.000 0.447 261 S N 0.548 116.162 115.700 -0.143 0.000 2.371 261 S HA -0.086 4.439 4.470 0.091 0.000 0.224 261 S C 1.783 176.298 174.600 -0.141 0.000 1.029 261 S CA 0.785 58.932 58.200 -0.089 0.000 0.978 261 S CB -0.054 63.188 63.200 0.072 0.000 0.833 261 S HN 0.226 nan 8.310 nan 0.000 0.466 262 L N 1.582 122.610 121.223 -0.325 0.000 2.044 262 L HA 0.153 4.547 4.340 0.091 0.000 0.205 262 L C 2.112 178.838 176.870 -0.239 0.000 1.075 262 L CA 1.666 56.209 54.840 -0.495 0.000 0.747 262 L CB -0.933 40.576 42.059 -0.917 0.000 0.903 262 L HN 0.435 nan 8.230 nan 0.000 0.435 263 L N -0.914 120.236 121.223 -0.122 0.000 2.042 263 L HA -0.187 4.207 4.340 0.091 0.000 0.210 263 L C 2.638 179.427 176.870 -0.135 0.000 1.076 263 L CA 2.167 57.011 54.840 0.007 0.000 0.749 263 L CB -1.050 41.024 42.059 0.024 0.000 0.893 263 L HN 0.464 nan 8.230 nan 0.000 0.432 264 S N -0.888 114.603 115.700 -0.350 0.000 2.353 264 S HA -0.288 4.237 4.470 0.091 0.000 0.222 264 S C 1.969 176.150 174.600 -0.699 0.000 1.035 264 S CA 1.868 59.664 58.200 -0.673 0.000 1.025 264 S CB -0.342 62.437 63.200 -0.702 0.000 0.902 264 S HN 0.731 nan 8.310 nan 0.000 0.440 265 Q N -0.371 119.100 119.800 -0.547 0.000 2.224 265 Q HA 0.028 4.423 4.340 0.091 0.000 0.203 265 Q C 2.146 177.970 176.000 -0.294 0.000 0.970 265 Q CA 1.203 56.678 55.803 -0.546 0.000 0.865 265 Q CB -0.179 28.471 28.738 -0.147 0.000 0.922 265 Q HN 0.608 nan 8.270 nan 0.000 0.445 266 M N -0.501 118.985 119.600 -0.191 0.000 2.447 266 M HA -0.053 4.482 4.480 0.091 0.000 0.264 266 M C 0.647 176.900 176.300 -0.078 0.000 1.095 266 M CA 0.624 55.885 55.300 -0.065 0.000 1.125 266 M CB 0.419 32.999 32.600 -0.034 0.000 1.389 266 M HN 0.083 nan 8.290 nan 0.000 0.459 267 L N -0.858 120.255 121.223 -0.183 0.000 2.872 267 L HA 0.209 4.604 4.340 0.091 0.000 0.245 267 L C -0.080 176.842 176.870 0.087 0.000 1.211 267 L CA 0.139 54.845 54.840 -0.225 0.000 1.013 267 L CB -0.933 40.968 42.059 -0.264 0.000 1.326 267 L HN 0.134 nan 8.230 nan 0.000 0.525 268 H N -1.886 117.243 119.070 0.098 0.000 2.803 268 H HA -0.021 4.567 4.556 0.053 0.000 0.330 268 H C 0.564 175.944 175.328 0.087 0.000 1.057 268 H CA -0.142 55.951 56.048 0.075 0.000 1.458 268 H CB 0.912 30.699 29.762 0.042 0.000 1.470 268 H HN 0.077 nan 8.280 nan 0.000 0.560 269 Y N 0.873 121.280 120.300 0.178 0.000 2.081 269 Y HA -0.254 4.343 4.550 0.079 0.000 0.280 269 Y C 1.525 176.867 175.900 -0.929 0.000 1.163 269 Y CA 1.483 59.435 58.100 -0.247 0.000 1.135 269 Y CB -0.156 38.295 38.460 -0.015 0.000 0.970 269 Y HN 0.647 nan 8.280 nan 0.000 0.498 270 D N 0.632 120.725 120.400 -0.511 0.000 2.349 270 D HA 0.009 4.704 4.640 0.091 0.000 0.266 270 D C -1.934 174.182 176.300 -0.307 0.000 1.293 270 D CA -1.760 51.853 54.000 -0.645 0.000 0.926 270 D CB 0.993 41.685 40.800 -0.180 0.000 1.090 270 D HN 0.049 nan 8.370 nan 0.000 0.502 271 P HA -0.156 nan 4.420 nan 0.000 0.216 271 P C 0.721 178.035 177.300 0.023 0.000 1.154 271 P CA 1.244 64.305 63.100 -0.065 0.000 0.865 271 P CB 0.240 31.947 31.700 0.012 0.000 0.789 272 N N -1.061 117.659 118.700 0.034 0.000 2.244 272 N HA -0.099 4.696 4.740 0.091 0.000 0.183 272 N C 1.323 176.870 175.510 0.062 0.000 1.016 272 N CA 1.015 54.100 53.050 0.060 0.000 0.866 272 N CB -0.304 38.225 38.487 0.071 0.000 0.980 272 N HN 0.191 nan 8.380 nan 0.000 0.430 273 K N 0.075 120.506 120.400 0.051 0.000 2.400 273 K HA 0.085 4.460 4.320 0.091 0.000 0.194 273 K C 0.304 176.992 176.600 0.145 0.000 1.033 273 K CA -0.120 56.211 56.287 0.074 0.000 1.021 273 K CB 0.353 32.862 32.500 0.016 0.000 0.808 273 K HN 0.083 nan 8.250 nan 0.000 0.505 274 R N 2.403 122.983 120.500 0.134 0.000 2.421 274 R HA 0.074 4.469 4.340 0.091 0.000 0.305 274 R C 0.009 176.394 176.300 0.141 0.000 1.039 274 R CA -0.051 56.148 56.100 0.165 0.000 1.003 274 R CB 0.130 30.520 30.300 0.150 0.000 0.959 274 R HN 0.139 nan 8.270 nan 0.000 0.427 275 I N 3.836 124.487 120.570 0.135 0.000 2.880 275 I HA -0.117 4.108 4.170 0.091 0.000 0.296 275 I C 0.348 176.543 176.117 0.129 0.000 1.220 275 I CA 0.569 61.943 61.300 0.125 0.000 1.435 275 I CB 0.660 38.728 38.000 0.114 0.000 1.339 275 I HN 0.824 nan 8.210 nan 0.000 0.583 276 S N 5.844 121.621 115.700 0.130 0.000 2.669 276 S HA 0.480 5.005 4.470 0.091 0.000 0.270 276 S C 0.988 175.672 174.600 0.139 0.000 1.225 276 S CA -0.220 58.068 58.200 0.146 0.000 0.991 276 S CB 1.615 64.894 63.200 0.130 0.000 0.987 276 S HN 0.823 nan 8.310 nan 0.000 0.552 277 A N 1.229 124.137 122.820 0.147 0.000 1.873 277 A HA -0.046 4.329 4.320 0.091 0.000 0.215 277 A C 2.084 179.693 177.584 0.042 0.000 1.186 277 A CA 1.879 53.957 52.037 0.070 0.000 0.616 277 A CB -1.100 17.900 19.000 0.000 0.000 0.823 277 A HN 0.819 nan 8.150 nan 0.000 0.442 278 K N 0.243 120.675 120.400 0.053 0.000 2.103 278 K HA -0.024 4.351 4.320 0.091 0.000 0.207 278 K C 1.890 178.537 176.600 0.080 0.000 1.048 278 K CA 1.675 57.988 56.287 0.043 0.000 0.930 278 K CB -0.536 31.994 32.500 0.050 0.000 0.716 278 K HN 0.366 nan 8.250 nan 0.000 0.444 279 A N 0.185 123.068 122.820 0.105 0.000 1.898 279 A HA 0.105 4.480 4.320 0.091 0.000 0.214 279 A C 2.340 180.039 177.584 0.193 0.000 1.183 279 A CA 1.521 53.638 52.037 0.134 0.000 0.622 279 A CB -0.978 18.097 19.000 0.125 0.000 0.824 279 A HN 0.350 nan 8.150 nan 0.000 0.444 280 A N 0.101 123.037 122.820 0.193 0.000 1.958 280 A HA -0.158 4.216 4.320 0.091 0.000 0.221 280 A C 2.081 179.925 177.584 0.434 0.000 1.178 280 A CA 1.660 53.865 52.037 0.281 0.000 0.642 280 A CB -0.734 18.390 19.000 0.207 0.000 0.816 280 A HN 0.500 nan 8.150 nan 0.000 0.453 281 L N -1.388 119.979 121.223 0.240 0.000 2.265 281 L HA -0.156 4.239 4.340 0.091 0.000 0.215 281 L C 2.547 179.669 176.870 0.419 0.000 1.117 281 L CA 0.902 55.866 54.840 0.207 0.000 0.782 281 L CB -0.315 41.728 42.059 -0.027 0.000 0.914 281 L HN 0.449 nan 8.230 nan 0.000 0.441 282 A N -2.433 120.591 122.820 0.340 0.000 2.345 282 A HA 0.005 4.380 4.320 0.091 0.000 0.225 282 A C 0.741 178.509 177.584 0.305 0.000 1.243 282 A CA -0.264 51.944 52.037 0.285 0.000 0.875 282 A CB -0.528 18.577 19.000 0.175 0.000 0.929 282 A HN 0.273 nan 8.150 nan 0.000 0.502 283 H N 0.878 120.140 119.070 0.321 0.000 2.815 283 H HA 0.111 4.720 4.556 0.089 0.000 0.350 283 H C -1.803 173.624 175.328 0.165 0.000 1.080 283 H CA -1.177 54.995 56.048 0.207 0.000 1.433 283 H CB 1.203 31.062 29.762 0.161 0.000 1.432 283 H HN 0.009 nan 8.280 nan 0.000 0.592 284 P HA -0.185 nan 4.420 nan 0.000 0.220 284 P C 1.316 178.725 177.300 0.181 0.000 1.144 284 P CA 0.927 64.053 63.100 0.043 0.000 0.800 284 P CB -0.179 31.468 31.700 -0.088 0.000 0.772 285 F N -0.760 119.301 119.950 0.186 0.000 2.269 285 F HA -0.097 4.487 4.527 0.094 0.000 0.301 285 F C 1.240 176.890 175.800 -0.251 0.000 1.082 285 F CA 1.182 59.110 58.000 -0.120 0.000 1.360 285 F CB -0.506 38.249 39.000 -0.409 0.000 1.041 285 F HN -0.185 nan 8.300 nan 0.000 0.512 286 F N -0.013 119.997 119.950 0.100 0.000 2.645 286 F HA 0.159 4.736 4.527 0.083 0.000 0.300 286 F C 2.037 177.732 175.800 -0.174 0.000 1.115 286 F CA -0.073 57.849 58.000 -0.129 0.000 1.355 286 F CB -0.961 38.041 39.000 0.003 0.000 1.026 286 F HN 0.014 nan 8.300 nan 0.000 0.536 287 Q N 1.744 121.552 119.800 0.013 0.000 2.084 287 Q HA -0.180 4.215 4.340 0.091 0.000 0.202 287 Q C 0.969 176.925 176.000 -0.072 0.000 0.978 287 Q CA 2.036 57.830 55.803 -0.015 0.000 0.844 287 Q CB -0.281 28.453 28.738 -0.008 0.000 0.898 287 Q HN 0.391 nan 8.270 nan 0.000 0.426 288 D N -0.375 119.956 120.400 -0.114 0.000 2.895 288 D HA 0.074 4.769 4.640 0.091 0.000 0.258 288 D C -0.452 175.751 176.300 -0.163 0.000 1.311 288 D CA -0.434 53.492 54.000 -0.123 0.000 0.843 288 D CB -0.295 40.440 40.800 -0.107 0.000 1.055 288 D HN 0.100 nan 8.370 nan 0.000 0.486 289 V N 1.282 121.077 119.914 -0.198 0.000 2.614 289 V HA 0.502 4.677 4.120 0.091 0.000 0.291 289 V C 0.201 176.166 176.094 -0.215 0.000 1.049 289 V CA 0.513 62.669 62.300 -0.240 0.000 1.038 289 V CB 0.940 32.510 31.823 -0.422 0.000 0.980 289 V HN 0.619 nan 8.190 nan 0.000 0.481 290 T N 3.172 117.629 114.554 -0.162 0.000 2.716 290 T HA 0.493 4.898 4.350 0.091 0.000 0.286 290 T C -0.598 174.047 174.700 -0.091 0.000 1.052 290 T CA -0.885 61.144 62.100 -0.118 0.000 1.024 290 T CB 1.625 70.438 68.868 -0.091 0.000 1.349 290 T HN 0.625 nan 8.240 nan 0.000 0.525 291 K N 2.286 122.646 120.400 -0.066 0.000 2.562 291 K HA 0.386 4.761 4.320 0.091 0.000 0.206 291 K C -2.416 174.153 176.600 -0.053 0.000 1.033 291 K CA -1.731 54.529 56.287 -0.046 0.000 1.029 291 K CB 0.499 32.985 32.500 -0.022 0.000 1.393 291 K HN 0.486 nan 8.250 nan 0.000 0.539 292 P HA 0.148 nan 4.420 nan 0.000 0.278 292 P C -0.459 176.797 177.300 -0.073 0.000 1.266 292 P CA -0.613 62.446 63.100 -0.068 0.000 0.807 292 P CB 1.161 32.815 31.700 -0.076 0.000 1.094 293 V N -2.543 117.338 119.914 -0.054 0.000 2.630 293 V HA 0.602 4.777 4.120 0.091 0.000 0.305 293 V C -2.148 173.921 176.094 -0.042 0.000 1.046 293 V CA -2.211 60.059 62.300 -0.051 0.000 0.934 293 V CB 0.914 32.710 31.823 -0.045 0.000 1.003 293 V HN 0.520 nan 8.190 nan 0.000 0.451 294 P HA 0.264 nan 4.420 nan 0.000 0.276 294 P C -1.075 176.263 177.300 0.063 0.000 1.252 294 P CA -0.170 62.921 63.100 -0.015 0.000 0.802 294 P CB 0.732 32.325 31.700 -0.178 0.000 1.035 295 H N 1.674 120.811 119.070 0.112 0.000 2.643 295 H HA 0.340 4.950 4.556 0.091 0.000 0.259 295 H C -0.762 174.666 175.328 0.165 0.000 1.298 295 H CA -0.604 55.511 56.048 0.111 0.000 1.301 295 H CB -0.356 29.475 29.762 0.115 0.000 1.422 295 H HN 0.118 nan 8.280 nan 0.000 0.521 296 L N 3.837 125.181 121.223 0.202 0.000 2.371 296 L HA 0.278 4.673 4.340 0.091 0.000 0.272 296 L C 0.961 177.948 176.870 0.195 0.000 1.124 296 L CA -0.112 54.840 54.840 0.187 0.000 0.816 296 L CB 0.662 42.745 42.059 0.038 0.000 1.129 296 L HN 0.330 nan 8.230 nan 0.000 0.448 297 R N 3.843 124.457 120.500 0.190 0.000 2.575 297 R HA 0.458 4.853 4.340 0.091 0.000 0.281 297 R C -0.866 175.497 176.300 0.106 0.000 1.272 297 R CA -0.280 55.905 56.100 0.142 0.000 1.417 297 R CB -0.267 30.112 30.300 0.132 0.000 1.121 297 R HN 0.566 nan 8.270 nan 0.000 0.583 298 L N 0.000 121.261 121.223 0.064 0.000 2.949 298 L HA 0.000 4.395 4.340 0.091 0.000 0.249 298 L CA 0.000 54.877 54.840 0.062 0.000 0.813 298 L CB 0.000 42.006 42.059 -0.088 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502