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 2p5q_1_A DATA FIRST_RESID 10 DATA SEQUENCE ESVHDFTVKD AKENDVDLSI FKGKVLLIVN VASKCGMTNS NYAEMNQLYE DATA SEQUENCE KYKDQGLEIL AFPCNQFGEE EPGTNDQITD FVCTRFKSEF PIFDKIDVNG DATA SEQUENCE ENASPLYRFL KLGKWGIFGD DIQWNFAKFL VNKDGQVVDR YYPTTSPLSL DATA SEQUENCE ERDIKQLLEI S 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.637 176.600 0.062 0.000 1.382 10 E CA 0.000 56.416 56.400 0.026 0.000 0.976 10 E CB 0.000 29.710 29.700 0.016 0.000 0.812 11 S N -0.799 114.797 115.700 -0.173 0.000 2.651 11 S HA 0.379 4.849 4.470 -0.000 0.000 0.279 11 S C 0.571 174.842 174.600 -0.550 0.000 1.148 11 S CA -0.374 57.736 58.200 -0.151 0.000 0.837 11 S CB 1.933 65.120 63.200 -0.022 0.000 1.138 11 S HN -0.059 nan 8.310 nan 0.000 0.478 12 V N 1.194 120.875 119.914 -0.387 0.000 2.867 12 V HA -0.118 4.002 4.120 -0.000 0.000 0.260 12 V C 1.847 177.841 176.094 -0.166 0.000 1.099 12 V CA 2.070 64.197 62.300 -0.289 0.000 1.122 12 V CB -1.405 30.318 31.823 -0.167 0.000 0.708 12 V HN 0.947 nan 8.190 nan 0.000 0.490 13 H N -0.971 118.079 119.070 -0.032 0.000 2.546 13 H HA -0.002 4.554 4.556 -0.001 0.000 0.277 13 H C 1.491 176.741 175.328 -0.130 0.000 1.004 13 H CA 0.888 56.921 56.048 -0.026 0.000 1.231 13 H CB 0.131 29.883 29.762 -0.015 0.000 1.382 13 H HN 0.423 nan 8.280 nan 0.000 0.580 14 D N 0.070 120.317 120.400 -0.254 0.000 2.349 14 D HA -0.005 4.635 4.640 -0.000 0.000 0.224 14 D C -0.372 175.531 176.300 -0.661 0.000 1.029 14 D CA 0.445 54.156 54.000 -0.482 0.000 0.879 14 D CB 0.098 40.477 40.800 -0.702 0.000 0.906 14 D HN 0.205 nan 8.370 nan 0.000 0.528 15 F N -0.011 119.858 119.950 -0.135 0.000 2.470 15 F HA 0.381 4.908 4.527 -0.001 0.000 0.329 15 F C 0.841 176.629 175.800 -0.021 0.000 1.072 15 F CA -0.541 57.400 58.000 -0.098 0.000 0.989 15 F CB 1.723 40.633 39.000 -0.150 0.000 1.193 15 F HN -0.474 nan 8.300 nan 0.000 0.481 16 T N 2.279 116.951 114.554 0.196 0.000 2.861 16 T HA 0.649 4.999 4.350 -0.000 0.000 0.287 16 T C -0.909 173.891 174.700 0.166 0.000 1.003 16 T CA -0.667 61.523 62.100 0.152 0.000 0.977 16 T CB 1.584 70.509 68.868 0.095 0.000 0.996 16 T HN 0.542 nan 8.240 nan 0.000 0.448 17 V N 0.442 120.468 119.914 0.186 0.000 3.102 17 V HA 0.735 4.855 4.120 -0.000 0.000 0.312 17 V C -0.858 175.394 176.094 0.265 0.000 1.135 17 V CA -1.300 61.124 62.300 0.208 0.000 1.022 17 V CB 1.906 33.871 31.823 0.237 0.000 1.056 17 V HN 0.704 nan 8.190 nan 0.000 0.436 18 K N 1.557 122.123 120.400 0.277 0.000 2.143 18 K HA 0.453 4.773 4.320 -0.000 0.000 0.272 18 K C -0.710 176.114 176.600 0.374 0.000 1.001 18 K CA -0.500 55.944 56.287 0.263 0.000 0.915 18 K CB 1.195 33.802 32.500 0.178 0.000 1.047 18 K HN 1.016 nan 8.250 nan 0.000 0.458 19 D N 0.651 121.217 120.400 0.276 0.000 2.478 19 D HA 0.100 4.740 4.640 -0.000 0.000 0.269 19 D C 0.764 177.112 176.300 0.081 0.000 1.232 19 D CA -0.552 53.545 54.000 0.161 0.000 1.059 19 D CB 0.359 41.171 40.800 0.021 0.000 1.104 19 D HN 0.394 nan 8.370 nan 0.000 0.566 20 A N -0.824 121.982 122.820 -0.023 0.000 2.225 20 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 20 A C 1.340 178.934 177.584 0.015 0.000 1.164 20 A CA 1.009 53.046 52.037 -0.001 0.000 0.710 20 A CB -0.614 18.360 19.000 -0.043 0.000 0.780 20 A HN 0.500 nan 8.150 nan 0.000 0.473 21 K N -0.407 120.004 120.400 0.018 0.000 2.537 21 K HA 0.147 4.467 4.320 -0.000 0.000 0.206 21 K C -0.479 176.143 176.600 0.037 0.000 1.041 21 K CA -0.089 56.211 56.287 0.021 0.000 1.090 21 K CB 0.551 33.056 32.500 0.009 0.000 0.833 21 K HN 0.274 nan 8.250 nan 0.000 0.493 22 E N -0.325 119.909 120.200 0.057 0.000 3.070 22 E HA -0.217 4.133 4.350 -0.000 0.000 0.285 22 E C -0.998 175.644 176.600 0.069 0.000 0.972 22 E CA 0.739 57.178 56.400 0.066 0.000 0.915 22 E CB -2.149 27.580 29.700 0.048 0.000 1.466 22 E HN 0.556 nan 8.360 nan 0.000 0.432 23 N N 1.134 119.879 118.700 0.075 0.000 2.443 23 N HA 0.201 4.941 4.740 -0.000 0.000 0.295 23 N C -0.526 175.048 175.510 0.107 0.000 1.076 23 N CA -0.812 52.282 53.050 0.073 0.000 0.919 23 N CB 0.921 39.440 38.487 0.054 0.000 1.176 23 N HN -0.122 nan 8.380 nan 0.000 0.487 24 D N 0.915 121.373 120.400 0.097 0.000 2.414 24 D HA 0.135 4.775 4.640 -0.000 0.000 0.242 24 D C -0.593 175.789 176.300 0.136 0.000 1.129 24 D CA 0.327 54.398 54.000 0.118 0.000 0.885 24 D CB 1.085 41.935 40.800 0.084 0.000 1.198 24 D HN -0.003 nan 8.370 nan 0.000 0.437 25 V N 2.457 122.484 119.914 0.188 0.000 2.482 25 V HA 0.077 4.197 4.120 -0.000 0.000 0.295 25 V C -0.413 175.785 176.094 0.174 0.000 1.026 25 V CA -0.967 61.458 62.300 0.209 0.000 0.856 25 V CB 1.915 33.981 31.823 0.406 0.000 1.001 25 V HN 0.418 nan 8.190 nan 0.000 0.424 26 D N 4.217 124.670 120.400 0.088 0.000 2.338 26 D HA 0.206 4.846 4.640 -0.000 0.000 0.255 26 D C 1.091 177.435 176.300 0.073 0.000 1.237 26 D CA -0.026 54.013 54.000 0.066 0.000 0.883 26 D CB 1.198 42.005 40.800 0.012 0.000 1.087 26 D HN 0.460 nan 8.370 nan 0.000 0.485 27 L N 2.930 124.267 121.223 0.189 0.000 2.450 27 L HA -0.142 4.198 4.340 -0.000 0.000 0.224 27 L C 2.226 179.303 176.870 0.346 0.000 1.149 27 L CA 0.905 55.958 54.840 0.355 0.000 0.816 27 L CB -0.579 41.693 42.059 0.354 0.000 0.932 27 L HN 0.444 nan 8.230 nan 0.000 0.449 28 S N 0.612 116.415 115.700 0.171 0.000 2.507 28 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 28 S C 1.808 176.355 174.600 -0.088 0.000 0.988 28 S CA 0.652 58.884 58.200 0.054 0.000 0.944 28 S CB -0.663 62.517 63.200 -0.033 0.000 0.762 28 S HN 0.644 nan 8.310 nan 0.000 0.526 29 I N -3.170 117.293 120.570 -0.179 0.000 3.176 29 I HA 0.192 4.362 4.170 -0.000 0.000 0.275 29 I C 0.747 176.669 176.117 -0.326 0.000 1.298 29 I CA 0.733 61.847 61.300 -0.310 0.000 1.445 29 I CB -0.573 37.155 38.000 -0.454 0.000 1.075 29 I HN 0.084 nan 8.210 nan 0.000 0.482 30 F N 1.823 121.842 119.950 0.115 0.000 2.641 30 F HA 0.367 4.891 4.527 -0.004 0.000 0.302 30 F C 1.006 176.890 175.800 0.141 0.000 1.098 30 F CA -0.784 57.304 58.000 0.147 0.000 1.318 30 F CB -0.392 38.726 39.000 0.196 0.000 1.035 30 F HN -0.135 nan 8.300 nan 0.000 0.551 31 K N 0.378 120.833 120.400 0.092 0.000 2.524 31 K HA 0.235 4.555 4.320 -0.000 0.000 0.279 31 K C 1.311 177.952 176.600 0.068 0.000 0.993 31 K CA 1.040 57.285 56.287 -0.071 0.000 1.030 31 K CB 0.075 32.400 32.500 -0.292 0.000 0.891 31 K HN 0.430 nan 8.250 nan 0.000 0.488 32 G N 2.096 110.958 108.800 0.103 0.000 2.176 32 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.253 32 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.253 32 G C -0.194 174.779 174.900 0.121 0.000 0.979 32 G CA 0.121 45.277 45.100 0.094 0.000 0.641 32 G HN 0.530 nan 8.290 nan 0.000 0.530 33 K N -0.247 120.256 120.400 0.171 0.000 2.328 33 K HA 0.671 4.991 4.320 -0.000 0.000 0.246 33 K C -0.214 176.467 176.600 0.135 0.000 0.955 33 K CA -0.941 55.440 56.287 0.155 0.000 0.817 33 K CB 2.941 35.560 32.500 0.199 0.000 1.208 33 K HN 0.006 nan 8.250 nan 0.000 0.432 34 V N 3.436 123.402 119.914 0.088 0.000 2.546 34 V HA 0.262 4.382 4.120 -0.000 0.000 0.284 34 V C -0.144 175.972 176.094 0.036 0.000 1.050 34 V CA -0.601 61.732 62.300 0.055 0.000 0.981 34 V CB 0.752 32.588 31.823 0.021 0.000 0.990 34 V HN 0.501 nan 8.190 nan 0.000 0.474 35 L N 5.574 126.807 121.223 0.017 0.000 2.307 35 L HA 0.524 4.864 4.340 -0.000 0.000 0.284 35 L C -0.637 176.217 176.870 -0.026 0.000 1.023 35 L CA -0.670 54.153 54.840 -0.027 0.000 0.810 35 L CB 1.620 43.648 42.059 -0.052 0.000 1.231 35 L HN 0.452 nan 8.230 nan 0.000 0.423 36 L N 5.698 126.890 121.223 -0.051 0.000 2.277 36 L HA 0.529 4.869 4.340 -0.000 0.000 0.284 36 L C -0.604 176.232 176.870 -0.055 0.000 1.028 36 L CA 0.064 54.870 54.840 -0.056 0.000 0.835 36 L CB 0.758 42.754 42.059 -0.105 0.000 1.215 36 L HN 0.379 nan 8.230 nan 0.000 0.425 37 I N 5.896 126.476 120.570 0.017 0.000 2.321 37 I HA 0.486 4.656 4.170 -0.000 0.000 0.291 37 I C -0.745 175.467 176.117 0.159 0.000 0.998 37 I CA -0.719 60.632 61.300 0.085 0.000 1.227 37 I CB 1.598 39.606 38.000 0.014 0.000 1.368 37 I HN 0.284 nan 8.210 nan 0.000 0.466 38 V N 5.873 125.895 119.914 0.180 0.000 2.638 38 V HA 0.305 4.425 4.120 -0.000 0.000 0.306 38 V C -0.389 175.834 176.094 0.214 0.000 1.052 38 V CA -0.970 61.426 62.300 0.161 0.000 0.885 38 V CB 2.002 33.840 31.823 0.025 0.000 0.999 38 V HN 0.784 nan 8.190 nan 0.000 0.424 39 N N 4.280 123.081 118.700 0.168 0.000 2.422 39 N HA 0.427 5.167 4.740 -0.000 0.000 0.264 39 N C -0.378 174.964 175.510 -0.281 0.000 1.063 39 N CA -0.286 52.793 53.050 0.048 0.000 0.959 39 N CB 2.218 40.706 38.487 0.002 0.000 1.087 39 N HN 0.583 nan 8.380 nan 0.000 0.483 40 V N -1.073 118.665 119.914 -0.294 0.000 3.193 40 V HA 1.023 5.143 4.120 -0.000 0.000 0.320 40 V C -0.061 175.758 176.094 -0.458 0.000 1.112 40 V CA -1.142 60.760 62.300 -0.663 0.000 1.026 40 V CB 1.079 32.803 31.823 -0.165 0.000 1.128 40 V HN 1.008 nan 8.190 nan 0.000 0.452 41 A N 0.599 123.180 122.820 -0.397 0.000 2.566 41 A HA 0.694 5.014 4.320 -0.000 0.000 0.297 41 A C 0.204 177.951 177.584 0.272 0.000 1.059 41 A CA 0.104 52.111 52.037 -0.049 0.000 0.691 41 A CB 1.529 20.459 19.000 -0.116 0.000 1.282 41 A HN 0.937 nan 8.150 nan 0.000 0.401 42 S N 0.256 116.037 115.700 0.134 0.000 2.458 42 S HA 0.027 4.497 4.470 -0.000 0.000 0.223 42 S C 0.918 175.499 174.600 -0.032 0.000 1.019 42 S CA 0.918 59.128 58.200 0.015 0.000 0.937 42 S CB -0.062 62.825 63.200 -0.521 0.000 0.788 42 S HN 0.651 nan 8.310 nan 0.000 0.511 43 K N 0.748 121.150 120.400 0.003 0.000 2.965 43 K HA 0.311 4.631 4.320 -0.000 0.000 0.216 43 K C -0.590 176.097 176.600 0.146 0.000 1.164 43 K CA -0.228 56.082 56.287 0.039 0.000 1.153 43 K CB 0.487 32.976 32.500 -0.017 0.000 1.045 43 K HN 0.213 nan 8.250 nan 0.000 0.460 44 C N -1.070 118.380 119.300 0.250 0.000 2.397 44 C HA 0.513 4.973 4.460 -0.000 0.000 0.343 44 C C 2.092 177.253 174.990 0.285 0.000 1.188 44 C CA -0.471 58.735 59.018 0.313 0.000 1.992 44 C CB 0.602 28.606 27.740 0.441 0.000 2.358 44 C HN 0.785 nan 8.230 nan 0.000 0.518 45 G N 2.523 111.475 108.800 0.254 0.000 2.470 45 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.220 45 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.220 45 G C 1.091 176.079 174.900 0.146 0.000 1.121 45 G CA 0.659 45.867 45.100 0.180 0.000 0.766 45 G HN 0.793 nan 8.290 nan 0.000 0.553 46 M N 0.592 120.291 119.600 0.165 0.000 2.428 46 M HA 0.100 4.580 4.480 -0.000 0.000 0.239 46 M C 2.275 178.439 176.300 -0.226 0.000 1.121 46 M CA 0.185 55.479 55.300 -0.010 0.000 1.019 46 M CB 0.202 32.803 32.600 0.001 0.000 1.485 46 M HN 0.026 nan 8.290 nan 0.000 0.484 47 T N 1.141 115.738 114.554 0.073 0.000 2.622 47 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 47 T C 1.633 176.442 174.700 0.182 0.000 1.047 47 T CA 1.601 63.833 62.100 0.219 0.000 1.159 47 T CB -0.281 68.919 68.868 0.553 0.000 0.863 47 T HN 0.404 nan 8.240 nan 0.000 0.422 48 N N 1.049 119.916 118.700 0.277 0.000 2.069 48 N HA -0.047 4.693 4.740 -0.000 0.000 0.191 48 N C 2.221 177.792 175.510 0.101 0.000 1.031 48 N CA 1.158 54.409 53.050 0.334 0.000 0.852 48 N CB -0.612 38.051 38.487 0.294 0.000 1.018 48 N HN 0.244 nan 8.380 nan 0.000 0.423 49 S N 1.022 116.718 115.700 -0.007 0.000 2.383 49 S HA 0.014 4.484 4.470 -0.000 0.000 0.227 49 S C 1.665 176.162 174.600 -0.171 0.000 1.026 49 S CA 0.584 58.744 58.200 -0.066 0.000 0.981 49 S CB -0.121 63.037 63.200 -0.070 0.000 0.818 49 S HN 0.377 nan 8.310 nan 0.000 0.472 50 N N 0.005 118.492 118.700 -0.354 0.000 2.106 50 N HA -0.063 4.677 4.740 -0.000 0.000 0.188 50 N C 1.566 176.852 175.510 -0.374 0.000 1.029 50 N CA 1.219 53.978 53.050 -0.485 0.000 0.848 50 N CB -0.285 37.552 38.487 -1.082 0.000 1.007 50 N HN 0.420 nan 8.380 nan 0.000 0.423 51 Y N 1.622 121.648 120.300 -0.456 0.000 2.181 51 Y HA -0.149 4.400 4.550 -0.001 0.000 0.288 51 Y C 2.568 178.277 175.900 -0.319 0.000 1.146 51 Y CA 1.336 59.130 58.100 -0.511 0.000 1.164 51 Y CB -0.311 37.228 38.460 -1.535 0.000 0.982 51 Y HN 0.077 nan 8.280 nan 0.000 0.515 52 A N 0.110 122.867 122.820 -0.105 0.000 1.877 52 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 52 A C 2.018 179.624 177.584 0.037 0.000 1.186 52 A CA 1.998 54.062 52.037 0.045 0.000 0.620 52 A CB -0.633 18.421 19.000 0.089 0.000 0.822 52 A HN 0.517 nan 8.150 nan 0.000 0.443 53 E N -0.898 119.289 120.200 -0.022 0.000 2.150 53 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 53 E C 2.040 178.634 176.600 -0.011 0.000 0.985 53 E CA 1.135 57.522 56.400 -0.021 0.000 0.814 53 E CB -0.212 29.449 29.700 -0.065 0.000 0.752 53 E HN 0.666 nan 8.360 nan 0.000 0.466 54 M N 0.586 120.160 119.600 -0.042 0.000 2.175 54 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 54 M C 1.771 178.159 176.300 0.146 0.000 1.063 54 M CA 0.899 56.160 55.300 -0.066 0.000 1.119 54 M CB -0.085 32.358 32.600 -0.262 0.000 1.377 54 M HN 0.005 nan 8.290 nan 0.000 0.415 55 N N 0.321 119.169 118.700 0.247 0.000 2.120 55 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 55 N C 1.604 177.252 175.510 0.229 0.000 1.024 55 N CA 1.242 54.475 53.050 0.306 0.000 0.852 55 N CB -0.380 38.241 38.487 0.223 0.000 1.003 55 N HN 0.469 nan 8.380 nan 0.000 0.424 56 Q N 0.391 120.277 119.800 0.143 0.000 2.046 56 Q HA -0.021 4.319 4.340 -0.000 0.000 0.200 56 Q C 2.054 178.120 176.000 0.110 0.000 0.975 56 Q CA 0.905 56.766 55.803 0.098 0.000 0.836 56 Q CB -0.027 28.748 28.738 0.061 0.000 0.896 56 Q HN 0.325 nan 8.270 nan 0.000 0.428 57 L N -0.466 120.844 121.223 0.146 0.000 2.046 57 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 57 L C 2.384 179.424 176.870 0.282 0.000 1.077 57 L CA 1.243 56.221 54.840 0.229 0.000 0.747 57 L CB -0.592 41.566 42.059 0.166 0.000 0.896 57 L HN 0.337 nan 8.230 nan 0.000 0.432 58 Y N 1.044 121.416 120.300 0.120 0.000 2.145 58 Y HA -0.304 4.254 4.550 0.014 0.000 0.286 58 Y C 2.657 178.618 175.900 0.102 0.000 1.145 58 Y CA 1.977 60.163 58.100 0.144 0.000 1.148 58 Y CB -0.157 38.452 38.460 0.249 0.000 0.981 58 Y HN 0.167 nan 8.280 nan 0.000 0.507 59 E N 0.485 120.767 120.200 0.136 0.000 2.077 59 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 59 E C 2.180 178.713 176.600 -0.111 0.000 0.989 59 E CA 1.804 58.206 56.400 0.003 0.000 0.800 59 E CB -0.273 29.449 29.700 0.037 0.000 0.746 59 E HN 0.401 nan 8.360 nan 0.000 0.452 60 K N -1.627 118.671 120.400 -0.170 0.000 2.228 60 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 60 K C 0.720 176.942 176.600 -0.629 0.000 1.051 60 K CA 1.040 57.062 56.287 -0.442 0.000 0.960 60 K CB 0.067 32.193 32.500 -0.622 0.000 0.743 60 K HN 0.215 nan 8.250 nan 0.000 0.458 61 Y N 0.049 120.323 120.300 -0.043 0.000 2.527 61 Y HA 0.128 4.678 4.550 0.000 0.000 0.247 61 Y C 1.434 177.270 175.900 -0.107 0.000 1.138 61 Y CA -0.388 57.682 58.100 -0.051 0.000 1.228 61 Y CB 0.454 38.905 38.460 -0.016 0.000 1.252 61 Y HN -0.010 nan 8.280 nan 0.000 0.531 62 K N -0.032 120.281 120.400 -0.146 0.000 2.103 62 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 62 K C 0.370 176.892 176.600 -0.130 0.000 1.048 62 K CA 2.166 58.260 56.287 -0.323 0.000 0.930 62 K CB -0.228 31.772 32.500 -0.835 0.000 0.716 62 K HN 0.115 nan 8.250 nan 0.000 0.444 63 D N 0.884 121.229 120.400 -0.092 0.000 2.349 63 D HA -0.028 4.612 4.640 -0.000 0.000 0.224 63 D C 0.924 177.229 176.300 0.009 0.000 1.029 63 D CA 0.596 54.574 54.000 -0.036 0.000 0.879 63 D CB 0.447 41.221 40.800 -0.042 0.000 0.906 63 D HN 0.471 nan 8.370 nan 0.000 0.528 64 Q N -0.744 119.082 119.800 0.044 0.000 2.194 64 Q HA 0.315 4.655 4.340 -0.000 0.000 0.214 64 Q C 0.826 176.878 176.000 0.087 0.000 0.838 64 Q CA 0.011 55.865 55.803 0.084 0.000 0.972 64 Q CB 1.581 30.412 28.738 0.154 0.000 1.131 64 Q HN 0.236 nan 8.270 nan 0.000 0.498 65 G N 1.140 109.985 108.800 0.075 0.000 2.192 65 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.193 65 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.193 65 G C -0.470 174.482 174.900 0.087 0.000 0.999 65 G CA -0.380 44.768 45.100 0.080 0.000 0.659 65 G HN 0.227 nan 8.290 nan 0.000 0.503 66 L N 1.264 122.541 121.223 0.091 0.000 2.312 66 L HA 0.905 5.245 4.340 -0.000 0.000 0.281 66 L C -0.222 176.741 176.870 0.155 0.000 1.070 66 L CA -0.974 53.926 54.840 0.100 0.000 0.805 66 L CB 1.599 43.729 42.059 0.117 0.000 1.174 66 L HN 0.198 nan 8.230 nan 0.000 0.434 67 E N 4.363 124.653 120.200 0.149 0.000 2.248 67 E HA 0.560 4.910 4.350 -0.000 0.000 0.267 67 E C -1.585 175.052 176.600 0.061 0.000 0.877 67 E CA -0.336 56.184 56.400 0.200 0.000 0.759 67 E CB 1.348 31.080 29.700 0.054 0.000 1.182 67 E HN 0.581 nan 8.360 nan 0.000 0.418 68 I N 5.053 125.641 120.570 0.030 0.000 2.378 68 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 68 I C -0.631 175.367 176.117 -0.199 0.000 0.992 68 I CA -0.837 60.320 61.300 -0.239 0.000 1.154 68 I CB 1.068 38.665 38.000 -0.672 0.000 1.315 68 I HN 0.380 nan 8.210 nan 0.000 0.448 69 L N 6.432 127.560 121.223 -0.158 0.000 2.294 69 L HA 0.638 4.978 4.340 -0.000 0.000 0.283 69 L C 0.115 176.924 176.870 -0.101 0.000 1.015 69 L CA -0.595 54.200 54.840 -0.076 0.000 0.831 69 L CB 1.518 43.453 42.059 -0.207 0.000 1.217 69 L HN 0.620 nan 8.230 nan 0.000 0.420 70 A N 4.080 126.893 122.820 -0.011 0.000 2.249 70 A HA 0.726 5.046 4.320 -0.000 0.000 0.314 70 A C -0.960 176.592 177.584 -0.053 0.000 1.290 70 A CA -0.227 51.829 52.037 0.032 0.000 0.893 70 A CB 0.056 19.191 19.000 0.226 0.000 1.165 70 A HN 0.532 nan 8.150 nan 0.000 0.530 71 F N 3.942 124.000 119.950 0.179 0.000 2.347 71 F HA 0.387 4.914 4.527 0.001 0.000 0.366 71 F C -2.257 173.571 175.800 0.048 0.000 1.107 71 F CA -2.209 55.879 58.000 0.147 0.000 1.058 71 F CB 1.801 40.863 39.000 0.104 0.000 1.236 71 F HN 0.359 nan 8.300 nan 0.000 0.456 72 P HA 0.078 nan 4.420 nan 0.000 0.269 72 P C -0.849 176.471 177.300 0.034 0.000 1.209 72 P CA -0.136 63.019 63.100 0.092 0.000 0.776 72 P CB 0.780 32.539 31.700 0.099 0.000 0.876 73 C N 3.498 122.773 119.300 -0.043 0.000 2.752 73 C HA 0.391 4.851 4.460 -0.000 0.000 0.360 73 C C 0.600 175.498 174.990 -0.152 0.000 1.081 73 C CA -0.348 58.607 59.018 -0.105 0.000 1.272 73 C CB 0.281 27.959 27.740 -0.103 0.000 1.754 73 C HN 0.571 nan 8.230 nan 0.000 0.483 74 N N 2.072 120.653 118.700 -0.198 0.000 2.251 74 N HA 0.161 4.901 4.740 -0.000 0.000 0.217 74 N C 1.150 176.452 175.510 -0.346 0.000 1.124 74 N CA 0.215 53.136 53.050 -0.216 0.000 0.843 74 N CB 0.195 38.594 38.487 -0.146 0.000 1.024 74 N HN 0.834 nan 8.380 nan 0.000 0.501 75 Q N -0.725 118.716 119.800 -0.599 0.000 2.444 75 Q HA 0.096 4.436 4.340 -0.000 0.000 0.206 75 Q C -0.705 174.605 176.000 -1.150 0.000 0.948 75 Q CA 0.512 55.790 55.803 -0.876 0.000 0.946 75 Q CB 0.220 28.305 28.738 -1.087 0.000 1.027 75 Q HN 0.307 nan 8.270 nan 0.000 0.513 76 F N -0.149 119.535 119.950 -0.443 0.000 2.434 76 F HA 0.392 4.919 4.527 -0.000 0.000 0.367 76 F C 0.885 176.220 175.800 -0.775 0.000 1.093 76 F CA -0.855 56.631 58.000 -0.857 0.000 1.085 76 F CB 1.281 39.407 39.000 -1.456 0.000 1.322 76 F HN 0.010 nan 8.300 nan 0.000 0.452 77 G N 1.281 109.973 108.800 -0.181 0.000 2.168 77 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.257 77 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.257 77 G C 0.364 175.262 174.900 -0.003 0.000 0.997 77 G CA 0.313 45.459 45.100 0.077 0.000 0.708 77 G HN 0.767 nan 8.290 nan 0.000 0.520 78 E N -1.177 118.967 120.200 -0.093 0.000 2.297 78 E HA -0.243 4.107 4.350 -0.000 0.000 0.228 78 E C 0.764 177.329 176.600 -0.059 0.000 1.213 78 E CA 0.962 57.312 56.400 -0.083 0.000 0.712 78 E CB -0.903 28.769 29.700 -0.045 0.000 1.202 78 E HN 0.851 nan 8.360 nan 0.000 0.376 79 E N 0.529 120.683 120.200 -0.076 0.000 2.437 79 E HA 0.035 4.385 4.350 -0.000 0.000 0.189 79 E C 0.373 176.940 176.600 -0.054 0.000 1.054 79 E CA 0.138 56.517 56.400 -0.036 0.000 0.874 79 E CB 0.286 29.991 29.700 0.008 0.000 1.011 79 E HN 0.141 nan 8.360 nan 0.000 0.474 80 E N 0.785 120.939 120.200 -0.078 0.000 4.090 80 E HA 0.084 4.434 4.350 -0.000 0.000 0.235 80 E C -2.109 174.448 176.600 -0.071 0.000 1.187 80 E CA -1.339 55.018 56.400 -0.071 0.000 1.308 80 E CB 0.560 30.221 29.700 -0.065 0.000 1.222 80 E HN -0.069 nan 8.360 nan 0.000 0.414 81 P HA 0.099 nan 4.420 nan 0.000 0.231 81 P C 0.795 178.067 177.300 -0.047 0.000 1.168 81 P CA 0.216 63.282 63.100 -0.057 0.000 0.779 81 P CB 0.437 32.106 31.700 -0.052 0.000 0.844 82 G N 0.794 109.563 108.800 -0.052 0.000 2.634 82 G HA2 0.307 4.267 3.960 -0.000 0.000 0.255 82 G HA3 0.307 4.267 3.960 -0.000 0.000 0.255 82 G C 0.136 175.025 174.900 -0.018 0.000 1.205 82 G CA 0.061 45.139 45.100 -0.037 0.000 0.884 82 G HN 0.233 nan 8.290 nan 0.000 0.549 83 T N -1.343 113.206 114.554 -0.007 0.000 2.788 83 T HA 0.118 4.468 4.350 -0.000 0.000 0.287 83 T C 1.390 176.099 174.700 0.014 0.000 1.007 83 T CA -0.374 61.728 62.100 0.003 0.000 1.005 83 T CB 0.795 69.665 68.868 0.004 0.000 1.012 83 T HN 0.315 nan 8.240 nan 0.000 0.530 84 N N 0.655 119.368 118.700 0.021 0.000 2.149 84 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 84 N C 1.492 177.019 175.510 0.028 0.000 1.019 84 N CA 1.514 54.583 53.050 0.031 0.000 0.857 84 N CB -0.710 37.796 38.487 0.031 0.000 0.997 84 N HN 0.841 nan 8.380 nan 0.000 0.426 85 D N 0.461 120.873 120.400 0.020 0.000 2.144 85 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 85 D C 1.745 178.062 176.300 0.028 0.000 0.978 85 D CA 1.026 55.036 54.000 0.018 0.000 0.833 85 D CB 0.094 40.901 40.800 0.011 0.000 0.961 85 D HN 0.310 nan 8.370 nan 0.000 0.470 86 Q N -0.421 119.396 119.800 0.028 0.000 2.119 86 Q HA -0.050 4.290 4.340 -0.000 0.000 0.201 86 Q C 2.374 178.419 176.000 0.075 0.000 0.972 86 Q CA 0.824 56.650 55.803 0.038 0.000 0.847 86 Q CB 0.108 28.853 28.738 0.011 0.000 0.903 86 Q HN 0.432 nan 8.270 nan 0.000 0.433 87 I N 0.740 121.350 120.570 0.067 0.000 2.163 87 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 87 I C 2.661 178.873 176.117 0.158 0.000 1.081 87 I CA 1.641 63.010 61.300 0.115 0.000 1.353 87 I CB -0.666 37.390 38.000 0.093 0.000 1.054 87 I HN 0.338 nan 8.210 nan 0.000 0.407 88 T N -1.999 112.608 114.554 0.088 0.000 2.788 88 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 88 T C 1.536 176.257 174.700 0.034 0.000 1.044 88 T CA 1.474 63.603 62.100 0.049 0.000 1.139 88 T CB -0.481 68.391 68.868 0.008 0.000 0.867 88 T HN 0.176 nan 8.240 nan 0.000 0.454 89 D N 0.583 121.011 120.400 0.047 0.000 2.117 89 D HA 0.001 4.641 4.640 -0.000 0.000 0.197 89 D C 1.538 177.857 176.300 0.032 0.000 0.987 89 D CA 0.653 54.669 54.000 0.026 0.000 0.829 89 D CB -0.572 40.248 40.800 0.034 0.000 0.961 89 D HN 0.436 nan 8.370 nan 0.000 0.460 90 F N 1.338 121.251 119.950 -0.062 0.000 2.075 90 F HA -0.223 4.305 4.527 0.001 0.000 0.297 90 F C 2.154 177.871 175.800 -0.139 0.000 1.113 90 F CA 1.151 59.096 58.000 -0.091 0.000 1.218 90 F CB -0.464 38.502 39.000 -0.056 0.000 0.984 90 F HN -0.190 nan 8.300 nan 0.000 0.472 91 V N -0.369 119.464 119.914 -0.135 0.000 2.343 91 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 91 V C 2.832 178.785 176.094 -0.236 0.000 1.051 91 V CA 1.795 63.956 62.300 -0.231 0.000 1.036 91 V CB -1.252 30.530 31.823 -0.067 0.000 0.654 91 V HN 0.748 nan 8.190 nan 0.000 0.451 92 C N 0.024 119.228 119.300 -0.160 0.000 2.413 92 C HA -0.197 4.263 4.460 -0.000 0.000 0.277 92 C C 2.952 177.833 174.990 -0.182 0.000 1.265 92 C CA 2.163 61.097 59.018 -0.139 0.000 1.752 92 C CB -1.160 26.526 27.740 -0.090 0.000 1.998 92 C HN 0.663 nan 8.230 nan 0.000 0.489 93 T N -0.318 114.090 114.554 -0.242 0.000 2.735 93 T HA -0.084 4.266 4.350 -0.000 0.000 0.256 93 T C 2.068 176.535 174.700 -0.388 0.000 1.042 93 T CA 1.438 63.379 62.100 -0.265 0.000 1.147 93 T CB -0.367 68.361 68.868 -0.232 0.000 0.865 93 T HN 0.624 nan 8.240 nan 0.000 0.421 94 R N -0.392 119.699 120.500 -0.682 0.000 2.093 94 R HA 0.047 4.387 4.340 -0.000 0.000 0.224 94 R C 1.449 177.218 176.300 -0.885 0.000 1.101 94 R CA 1.296 56.834 56.100 -0.937 0.000 0.979 94 R CB -0.050 29.300 30.300 -1.583 0.000 0.877 94 R HN 0.351 nan 8.270 nan 0.000 0.441 95 F N -0.212 119.523 119.950 -0.358 0.000 2.712 95 F HA 0.337 4.864 4.527 -0.001 0.000 0.297 95 F C 0.323 176.024 175.800 -0.164 0.000 1.114 95 F CA -0.397 57.467 58.000 -0.227 0.000 1.305 95 F CB 0.432 39.286 39.000 -0.243 0.000 1.086 95 F HN -0.216 nan 8.300 nan 0.000 0.599 96 K N 0.633 121.006 120.400 -0.045 0.000 3.069 96 K HA -0.180 4.140 4.320 -0.000 0.000 0.267 96 K C -0.037 176.519 176.600 -0.073 0.000 1.082 96 K CA 0.570 56.820 56.287 -0.062 0.000 0.782 96 K CB -2.342 30.135 32.500 -0.039 0.000 1.230 96 K HN 0.136 nan 8.250 nan 0.000 0.488 97 S N 0.935 116.548 115.700 -0.144 0.000 2.560 97 S HA 0.019 4.489 4.470 -0.000 0.000 0.284 97 S C 1.130 175.474 174.600 -0.427 0.000 1.327 97 S CA -0.309 57.655 58.200 -0.394 0.000 1.055 97 S CB 0.708 63.394 63.200 -0.857 0.000 0.868 97 S HN 0.278 nan 8.310 nan 0.000 0.506 98 E N 0.565 120.571 120.200 -0.323 0.000 2.481 98 E HA 0.105 4.455 4.350 -0.000 0.000 0.198 98 E C -0.296 176.226 176.600 -0.130 0.000 1.027 98 E CA -0.084 56.262 56.400 -0.089 0.000 0.900 98 E CB 0.166 29.987 29.700 0.202 0.000 0.993 98 E HN 0.691 nan 8.360 nan 0.000 0.482 99 F N 1.289 121.001 119.950 -0.395 0.000 2.377 99 F HA 0.501 5.026 4.527 -0.004 0.000 0.328 99 F C -2.232 173.425 175.800 -0.239 0.000 1.094 99 F CA -3.880 53.773 58.000 -0.579 0.000 1.093 99 F CB -0.402 37.974 39.000 -1.041 0.000 1.214 99 F HN -0.275 nan 8.300 nan 0.000 0.518 100 P HA 0.127 nan 4.420 nan 0.000 0.268 100 P C -0.729 176.473 177.300 -0.163 0.000 1.205 100 P CA 0.030 63.036 63.100 -0.156 0.000 0.771 100 P CB 1.154 32.704 31.700 -0.251 0.000 0.858 101 I N 3.645 124.040 120.570 -0.291 0.000 2.362 101 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 101 I C 0.615 176.521 176.117 -0.351 0.000 0.994 101 I CA -0.764 60.450 61.300 -0.143 0.000 1.158 101 I CB 0.123 38.116 38.000 -0.012 0.000 1.315 101 I HN 0.241 nan 8.210 nan 0.000 0.451 102 F N 2.897 122.750 119.950 -0.161 0.000 2.321 102 F HA 0.272 4.797 4.527 -0.002 0.000 0.318 102 F C 1.105 176.915 175.800 0.017 0.000 1.129 102 F CA -0.473 57.459 58.000 -0.114 0.000 1.074 102 F CB 0.422 39.226 39.000 -0.326 0.000 1.432 102 F HN 0.389 nan 8.300 nan 0.000 0.502 103 D N 0.938 121.520 120.400 0.304 0.000 2.423 103 D HA 0.013 4.653 4.640 -0.000 0.000 0.238 103 D C -0.366 176.067 176.300 0.222 0.000 1.142 103 D CA -0.106 54.020 54.000 0.211 0.000 0.884 103 D CB 0.577 41.497 40.800 0.200 0.000 1.199 103 D HN 0.342 nan 8.370 nan 0.000 0.438 104 K N 2.597 123.077 120.400 0.133 0.000 2.436 104 K HA 0.285 4.605 4.320 -0.000 0.000 0.275 104 K C -0.073 176.571 176.600 0.073 0.000 0.999 104 K CA -0.111 56.232 56.287 0.093 0.000 0.980 104 K CB 0.198 32.719 32.500 0.036 0.000 0.919 104 K HN 0.561 nan 8.250 nan 0.000 0.484 105 I N -1.099 119.487 120.570 0.028 0.000 3.279 105 I HA 0.457 4.627 4.170 -0.000 0.000 0.315 105 I C -1.310 174.722 176.117 -0.142 0.000 1.187 105 I CA -1.231 60.042 61.300 -0.044 0.000 0.953 105 I CB 2.065 40.028 38.000 -0.062 0.000 1.279 105 I HN 0.337 nan 8.210 nan 0.000 0.465 106 D N 1.254 121.549 120.400 -0.174 0.000 2.163 106 D HA 0.482 5.122 4.640 -0.000 0.000 0.248 106 D C 0.757 176.876 176.300 -0.301 0.000 1.035 106 D CA -0.350 53.518 54.000 -0.221 0.000 0.872 106 D CB 2.465 43.166 40.800 -0.164 0.000 1.183 106 D HN 0.562 nan 8.370 nan 0.000 0.445 107 V N -0.793 118.917 119.914 -0.339 0.000 3.635 107 V HA 0.367 4.487 4.120 -0.000 0.000 0.266 107 V C 0.272 176.278 176.094 -0.147 0.000 1.316 107 V CA 0.154 62.193 62.300 -0.435 0.000 1.060 107 V CB 0.003 31.479 31.823 -0.578 0.000 0.820 107 V HN 0.244 nan 8.190 nan 0.000 0.447 108 N N 0.601 119.236 118.700 -0.109 0.000 2.380 108 N HA 0.716 5.456 4.740 -0.000 0.000 0.290 108 N C 0.177 175.650 175.510 -0.061 0.000 1.236 108 N CA 0.755 53.784 53.050 -0.036 0.000 0.780 108 N CB 1.843 40.339 38.487 0.014 0.000 1.438 108 N HN 0.670 nan 8.380 nan 0.000 0.491 109 G N 0.465 109.249 108.800 -0.028 0.000 2.795 109 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.664 109 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.664 109 G C 0.657 175.541 174.900 -0.027 0.000 1.381 109 G CA 0.261 45.343 45.100 -0.031 0.000 0.853 109 G HN 0.763 nan 8.290 nan 0.000 0.545 110 E N -0.553 119.634 120.200 -0.021 0.000 2.333 110 E HA -0.112 4.238 4.350 -0.000 0.000 0.198 110 E C 1.301 177.888 176.600 -0.020 0.000 1.007 110 E CA 1.348 57.739 56.400 -0.015 0.000 0.845 110 E CB -0.065 29.629 29.700 -0.010 0.000 0.766 110 E HN 0.358 nan 8.360 nan 0.000 0.507 111 N N 0.859 119.538 118.700 -0.035 0.000 2.235 111 N HA 0.168 4.908 4.740 -0.000 0.000 0.209 111 N C -0.321 175.156 175.510 -0.055 0.000 1.122 111 N CA 0.471 53.497 53.050 -0.039 0.000 0.845 111 N CB 0.805 39.265 38.487 -0.045 0.000 1.004 111 N HN 0.225 nan 8.380 nan 0.000 0.499 112 A N 0.876 123.660 122.820 -0.059 0.000 2.531 112 A HA 0.108 4.428 4.320 -0.000 0.000 0.236 112 A C 0.881 178.424 177.584 -0.069 0.000 1.062 112 A CA -0.024 51.963 52.037 -0.083 0.000 0.760 112 A CB 0.166 19.130 19.000 -0.060 0.000 0.995 112 A HN 0.196 nan 8.150 nan 0.000 0.501 113 S N 2.797 118.434 115.700 -0.105 0.000 2.558 113 S HA 0.136 4.606 4.470 -0.000 0.000 0.293 113 S C -1.328 173.225 174.600 -0.079 0.000 1.292 113 S CA -0.616 57.532 58.200 -0.088 0.000 1.063 113 S CB 0.267 63.380 63.200 -0.145 0.000 0.831 113 S HN 0.488 nan 8.310 nan 0.000 0.499 114 P HA -0.096 nan 4.420 nan 0.000 0.218 114 P C 1.532 178.590 177.300 -0.404 0.000 1.148 114 P CA 0.494 63.569 63.100 -0.042 0.000 0.822 114 P CB 0.039 31.842 31.700 0.171 0.000 0.784 115 L N -1.554 119.334 121.223 -0.559 0.000 2.012 115 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 115 L C 2.106 178.576 176.870 -0.668 0.000 1.073 115 L CA 1.992 56.282 54.840 -0.916 0.000 0.748 115 L CB -1.516 40.155 42.059 -0.646 0.000 0.891 115 L HN -0.062 nan 8.230 nan 0.000 0.431 116 Y N 0.055 120.041 120.300 -0.522 0.000 2.293 116 Y HA -0.133 4.417 4.550 0.000 0.000 0.291 116 Y C 2.677 178.381 175.900 -0.326 0.000 1.137 116 Y CA 1.451 59.283 58.100 -0.447 0.000 1.202 116 Y CB -0.280 37.976 38.460 -0.340 0.000 0.990 116 Y HN 0.195 nan 8.280 nan 0.000 0.537 117 R N -1.304 119.125 120.500 -0.119 0.000 2.096 117 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 117 R C 2.066 178.311 176.300 -0.091 0.000 1.127 117 R CA 1.710 57.772 56.100 -0.062 0.000 0.968 117 R CB -0.690 29.608 30.300 -0.002 0.000 0.861 117 R HN 0.321 nan 8.270 nan 0.000 0.440 118 F N 1.518 121.274 119.950 -0.323 0.000 2.146 118 F HA -0.093 4.433 4.527 -0.001 0.000 0.298 118 F C 1.789 177.406 175.800 -0.305 0.000 1.096 118 F CA 1.284 59.120 58.000 -0.274 0.000 1.275 118 F CB -0.215 38.516 39.000 -0.448 0.000 1.008 118 F HN -0.122 nan 8.300 nan 0.000 0.480 119 L N 0.269 121.136 121.223 -0.594 0.000 2.079 119 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 119 L C 2.326 178.918 176.870 -0.463 0.000 1.081 119 L CA 1.650 56.000 54.840 -0.816 0.000 0.752 119 L CB -0.759 40.398 42.059 -1.504 0.000 0.896 119 L HN 0.091 nan 8.230 nan 0.000 0.433 120 K N 0.043 120.272 120.400 -0.285 0.000 2.362 120 K HA -0.060 4.260 4.320 -0.000 0.000 0.200 120 K C 1.846 178.422 176.600 -0.040 0.000 1.046 120 K CA 0.763 57.040 56.287 -0.017 0.000 0.952 120 K CB -0.010 32.500 32.500 0.016 0.000 0.753 120 K HN 0.320 nan 8.250 nan 0.000 0.466 121 L N 0.592 121.703 121.223 -0.187 0.000 2.554 121 L HA 0.051 4.391 4.340 -0.000 0.000 0.226 121 L C 1.215 177.909 176.870 -0.293 0.000 1.137 121 L CA -0.457 54.264 54.840 -0.199 0.000 0.863 121 L CB -0.366 41.573 42.059 -0.201 0.000 0.985 121 L HN 0.104 nan 8.230 nan 0.000 0.451 122 G N 0.204 108.822 108.800 -0.302 0.000 2.484 122 G HA2 0.004 3.964 3.960 -0.000 0.000 0.235 122 G HA3 0.004 3.964 3.960 -0.000 0.000 0.235 122 G C 0.171 174.633 174.900 -0.729 0.000 1.282 122 G CA -0.355 44.515 45.100 -0.384 0.000 0.857 122 G HN 0.213 nan 8.290 nan 0.000 0.571 123 K N 1.752 121.643 120.400 -0.848 0.000 4.007 123 K HA -0.164 4.156 4.320 -0.000 0.000 0.279 123 K C -0.038 176.239 176.600 -0.539 0.000 0.919 123 K CA 1.019 56.676 56.287 -1.050 0.000 0.800 123 K CB -1.099 30.763 32.500 -1.065 0.000 1.572 123 K HN 0.956 nan 8.250 nan 0.000 0.443 124 W N -1.267 119.878 121.300 -0.259 0.000 4.233 124 W HA -0.305 4.355 4.660 0.001 0.000 0.328 124 W C 1.158 177.577 176.519 -0.168 0.000 1.212 124 W CA 1.377 58.615 57.345 -0.178 0.000 0.752 124 W CB -2.489 26.882 29.460 -0.148 0.000 2.277 124 W HN 1.020 nan 8.180 nan 0.000 1.465 125 G N -1.057 107.695 108.800 -0.079 0.000 2.176 125 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.253 125 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.253 125 G C 0.727 175.607 174.900 -0.032 0.000 0.979 125 G CA 0.112 45.185 45.100 -0.044 0.000 0.641 125 G HN 0.276 nan 8.290 nan 0.000 0.530 126 I N 0.239 120.744 120.570 -0.108 0.000 2.361 126 I HA -0.006 4.164 4.170 -0.000 0.000 0.251 126 I C 1.895 178.069 176.117 0.095 0.000 1.133 126 I CA 1.068 62.333 61.300 -0.059 0.000 1.413 126 I CB -0.916 36.996 38.000 -0.145 0.000 1.073 126 I HN 0.209 nan 8.210 nan 0.000 0.424 127 F N 0.721 120.673 119.950 0.003 0.000 2.663 127 F HA 0.289 4.816 4.527 -0.000 0.000 0.299 127 F C 2.167 177.985 175.800 0.029 0.000 1.143 127 F CA -0.589 57.418 58.000 0.011 0.000 1.387 127 F CB -1.617 37.431 39.000 0.080 0.000 1.019 127 F HN -0.030 nan 8.300 nan 0.000 0.523 128 G N -0.622 108.275 108.800 0.162 0.000 2.471 128 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.219 128 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.219 128 G C 0.561 175.522 174.900 0.101 0.000 1.125 128 G CA 0.035 45.197 45.100 0.104 0.000 0.775 128 G HN 0.167 nan 8.290 nan 0.000 0.548 129 D N 1.353 121.813 120.400 0.100 0.000 2.443 129 D HA 0.064 4.704 4.640 -0.000 0.000 0.234 129 D C -0.120 176.232 176.300 0.087 0.000 1.172 129 D CA 0.249 54.295 54.000 0.077 0.000 0.878 129 D CB 0.648 41.474 40.800 0.045 0.000 1.204 129 D HN 0.022 nan 8.370 nan 0.000 0.453 130 D N 0.311 120.765 120.400 0.091 0.000 2.382 130 D HA 0.056 4.696 4.640 -0.000 0.000 0.240 130 D C 0.455 176.824 176.300 0.115 0.000 1.146 130 D CA -0.246 53.824 54.000 0.117 0.000 0.897 130 D CB 0.546 41.424 40.800 0.129 0.000 1.197 130 D HN 0.122 nan 8.370 nan 0.000 0.432 131 I N 2.742 123.410 120.570 0.163 0.000 2.668 131 I HA -0.105 4.065 4.170 -0.000 0.000 0.285 131 I C 1.491 177.632 176.117 0.039 0.000 1.168 131 I CA 0.365 61.726 61.300 0.101 0.000 1.424 131 I CB 0.352 38.464 38.000 0.186 0.000 1.377 131 I HN 0.359 nan 8.210 nan 0.000 0.560 132 Q N 5.355 125.114 119.800 -0.070 0.000 2.119 132 Q HA -0.012 4.328 4.340 -0.000 0.000 0.201 132 Q C 0.330 176.318 176.000 -0.021 0.000 0.972 132 Q CA 1.607 57.420 55.803 0.017 0.000 0.847 132 Q CB 0.426 29.202 28.738 0.064 0.000 0.903 132 Q HN 0.765 nan 8.270 nan 0.000 0.433 133 W N -1.365 119.464 121.300 -0.786 0.000 2.698 133 W HA 0.209 4.869 4.660 -0.000 0.000 0.445 133 W C -1.297 174.544 176.519 -1.130 0.000 1.013 133 W CA -0.874 55.809 57.345 -1.103 0.000 1.202 133 W CB 0.369 29.627 29.460 -0.337 0.000 1.453 133 W HN -0.220 nan 8.180 nan 0.000 0.610 134 N N 1.474 119.619 118.700 -0.926 0.000 2.479 134 N HA 0.168 4.908 4.740 -0.000 0.000 0.257 134 N C -0.397 175.065 175.510 -0.081 0.000 1.232 134 N CA 1.072 53.819 53.050 -0.504 0.000 0.920 134 N CB -0.086 38.185 38.487 -0.359 0.000 1.105 134 N HN 0.420 nan 8.380 nan 0.000 0.444 135 F N -2.283 117.621 119.950 -0.078 0.000 3.023 135 F HA -0.249 4.277 4.527 -0.001 0.000 0.297 135 F C 0.661 176.427 175.800 -0.057 0.000 0.858 135 F CA 0.097 58.067 58.000 -0.049 0.000 1.222 135 F CB -1.842 37.141 39.000 -0.029 0.000 1.263 135 F HN 0.503 nan 8.300 nan 0.000 0.565 136 A N 0.097 122.930 122.820 0.021 0.000 2.351 136 A HA 0.764 5.084 4.320 -0.000 0.000 0.257 136 A C 0.258 177.832 177.584 -0.017 0.000 1.087 136 A CA -0.196 51.812 52.037 -0.049 0.000 0.798 136 A CB 0.838 19.769 19.000 -0.116 0.000 1.033 136 A HN 0.261 nan 8.150 nan 0.000 0.488 137 K N -0.197 120.132 120.400 -0.120 0.000 2.385 137 K HA 0.736 5.056 4.320 -0.000 0.000 0.248 137 K C -1.572 174.889 176.600 -0.232 0.000 0.955 137 K CA -0.038 56.215 56.287 -0.056 0.000 0.816 137 K CB 1.790 34.260 32.500 -0.049 0.000 1.250 137 K HN 0.506 nan 8.250 nan 0.000 0.434 138 F N 1.098 121.016 119.950 -0.053 0.000 2.576 138 F HA 0.543 5.069 4.527 -0.001 0.000 0.313 138 F C -0.807 174.955 175.800 -0.064 0.000 1.078 138 F CA -0.832 57.080 58.000 -0.146 0.000 0.921 138 F CB 1.474 40.310 39.000 -0.274 0.000 1.232 138 F HN 0.043 nan 8.300 nan 0.000 0.459 139 L N 3.403 124.719 121.223 0.155 0.000 2.362 139 L HA 0.745 5.085 4.340 -0.000 0.000 0.275 139 L C -1.205 175.711 176.870 0.076 0.000 0.998 139 L CA -0.998 53.904 54.840 0.103 0.000 0.820 139 L CB 2.049 44.186 42.059 0.130 0.000 1.270 139 L HN 0.279 nan 8.230 nan 0.000 0.415 140 V N 2.347 122.287 119.914 0.043 0.000 2.495 140 V HA 0.338 4.458 4.120 -0.000 0.000 0.298 140 V C -0.179 175.939 176.094 0.040 0.000 1.031 140 V CA -0.962 61.359 62.300 0.035 0.000 0.871 140 V CB 1.790 33.617 31.823 0.007 0.000 0.988 140 V HN 0.875 nan 8.190 nan 0.000 0.432 141 N N 4.159 122.886 118.700 0.046 0.000 2.327 141 N HA 0.196 4.936 4.740 -0.000 0.000 0.257 141 N C 0.601 176.157 175.510 0.077 0.000 1.281 141 N CA -0.523 52.559 53.050 0.052 0.000 0.942 141 N CB 0.528 39.042 38.487 0.045 0.000 1.199 141 N HN 0.495 nan 8.380 nan 0.000 0.532 142 K N -1.326 119.125 120.400 0.086 0.000 2.280 142 K HA -0.151 4.169 4.320 -0.000 0.000 0.202 142 K C 0.428 177.121 176.600 0.154 0.000 1.047 142 K CA 1.404 57.764 56.287 0.122 0.000 0.942 142 K CB -0.156 32.400 32.500 0.093 0.000 0.739 142 K HN 0.616 nan 8.250 nan 0.000 0.457 143 D N -0.271 120.197 120.400 0.114 0.000 2.371 143 D HA -0.043 4.597 4.640 -0.000 0.000 0.221 143 D C 0.868 177.253 176.300 0.141 0.000 0.986 143 D CA 0.967 55.037 54.000 0.117 0.000 0.899 143 D CB 0.134 40.978 40.800 0.072 0.000 0.902 143 D HN 0.321 nan 8.370 nan 0.000 0.530 144 G N -0.067 108.800 108.800 0.112 0.000 2.143 144 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.249 144 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.249 144 G C -0.026 174.898 174.900 0.039 0.000 0.981 144 G CA 0.040 45.113 45.100 -0.045 0.000 0.665 144 G HN 0.325 nan 8.290 nan 0.000 0.528 145 Q N -0.270 119.573 119.800 0.072 0.000 2.274 145 Q HA 0.576 4.916 4.340 -0.000 0.000 0.260 145 Q C 0.257 176.277 176.000 0.034 0.000 0.974 145 Q CA -0.796 55.054 55.803 0.079 0.000 0.876 145 Q CB 2.252 31.000 28.738 0.017 0.000 1.297 145 Q HN 0.467 nan 8.270 nan 0.000 0.446 146 V N 3.808 123.713 119.914 -0.016 0.000 2.479 146 V HA 0.076 4.196 4.120 -0.000 0.000 0.281 146 V C 0.797 176.952 176.094 0.101 0.000 1.031 146 V CA 0.379 62.694 62.300 0.025 0.000 1.038 146 V CB 0.479 32.279 31.823 -0.038 0.000 0.981 146 V HN 0.691 nan 8.190 nan 0.000 0.478 147 V N 2.447 122.445 119.914 0.140 0.000 3.570 147 V HA 0.539 4.659 4.120 -0.000 0.000 0.257 147 V C 0.423 176.661 176.094 0.239 0.000 1.272 147 V CA 0.278 62.663 62.300 0.142 0.000 1.079 147 V CB 0.290 32.153 31.823 0.067 0.000 0.829 147 V HN 0.766 nan 8.190 nan 0.000 0.454 148 D N 0.684 121.154 120.400 0.117 0.000 2.756 148 D HA 0.553 5.193 4.640 -0.000 0.000 0.226 148 D C -1.181 174.693 176.300 -0.710 0.000 1.186 148 D CA -0.337 53.550 54.000 -0.189 0.000 0.845 148 D CB 3.336 44.058 40.800 -0.129 0.000 1.610 148 D HN 0.273 nan 8.370 nan 0.000 0.465 149 R N 1.508 121.244 120.500 -1.273 0.000 2.673 149 R HA 0.523 4.863 4.340 -0.000 0.000 0.281 149 R C -1.743 173.842 176.300 -1.191 0.000 0.991 149 R CA -0.528 54.705 56.100 -1.446 0.000 0.896 149 R CB 1.349 30.467 30.300 -1.970 0.000 1.201 149 R HN 0.352 nan 8.270 nan 0.000 0.457 150 Y N 1.785 121.722 120.300 -0.606 0.000 2.477 150 Y HA 0.352 4.902 4.550 0.000 0.000 0.347 150 Y C -0.611 175.103 175.900 -0.311 0.000 0.981 150 Y CA -0.881 57.031 58.100 -0.312 0.000 1.033 150 Y CB 1.230 39.576 38.460 -0.192 0.000 1.245 150 Y HN 0.440 nan 8.280 nan 0.000 0.455 151 Y N 2.972 123.251 120.300 -0.036 0.000 2.457 151 Y HA 0.061 4.610 4.550 -0.000 0.000 0.341 151 Y C -1.269 174.630 175.900 -0.002 0.000 1.240 151 Y CA -0.926 57.150 58.100 -0.041 0.000 1.437 151 Y CB 0.306 38.749 38.460 -0.027 0.000 1.328 151 Y HN 0.477 nan 8.280 nan 0.000 0.588 152 P HA -0.196 nan 4.420 nan 0.000 0.217 152 P C 1.203 178.586 177.300 0.138 0.000 1.148 152 P CA 2.398 65.581 63.100 0.140 0.000 0.828 152 P CB -0.031 31.776 31.700 0.179 0.000 0.783 153 T N -5.659 108.974 114.554 0.133 0.000 3.072 153 T HA -0.009 4.341 4.350 -0.000 0.000 0.266 153 T C 0.773 175.500 174.700 0.045 0.000 1.127 153 T CA 0.638 62.782 62.100 0.072 0.000 1.107 153 T CB -1.187 67.705 68.868 0.041 0.000 0.910 153 T HN -0.005 nan 8.240 nan 0.000 0.513 154 T N 4.060 118.655 114.554 0.068 0.000 2.739 154 T HA 0.412 4.762 4.350 -0.000 0.000 0.298 154 T C 0.528 175.204 174.700 -0.041 0.000 0.929 154 T CA -0.472 61.646 62.100 0.029 0.000 1.014 154 T CB 0.584 69.509 68.868 0.094 0.000 0.914 154 T HN 0.598 nan 8.240 nan 0.000 0.509 155 S N 4.283 119.944 115.700 -0.063 0.000 2.579 155 S HA 0.177 4.647 4.470 -0.000 0.000 0.275 155 S C -1.619 172.895 174.600 -0.144 0.000 1.345 155 S CA -1.155 56.983 58.200 -0.103 0.000 1.031 155 S CB 0.787 63.935 63.200 -0.086 0.000 0.892 155 S HN 0.252 nan 8.310 nan 0.000 0.529 156 P HA -0.153 nan 4.420 nan 0.000 0.216 156 P C 1.397 178.604 177.300 -0.156 0.000 1.154 156 P CA 1.291 64.281 63.100 -0.183 0.000 0.865 156 P CB -0.092 31.511 31.700 -0.162 0.000 0.789 157 L N -1.377 119.786 121.223 -0.100 0.000 2.265 157 L HA -0.134 4.206 4.340 -0.000 0.000 0.215 157 L C 2.031 178.854 176.870 -0.078 0.000 1.117 157 L CA 1.210 56.013 54.840 -0.062 0.000 0.782 157 L CB -0.768 41.273 42.059 -0.030 0.000 0.914 157 L HN 0.009 nan 8.230 nan 0.000 0.441 158 S N -0.247 115.386 115.700 -0.112 0.000 2.515 158 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 158 S C 1.545 176.047 174.600 -0.163 0.000 0.987 158 S CA 0.586 58.725 58.200 -0.102 0.000 0.936 158 S CB 0.013 63.164 63.200 -0.082 0.000 0.766 158 S HN 0.210 nan 8.310 nan 0.000 0.528 159 L N 1.083 122.144 121.223 -0.270 0.000 2.592 159 L HA 0.259 4.599 4.340 -0.000 0.000 0.227 159 L C 2.010 178.767 176.870 -0.187 0.000 1.127 159 L CA 0.562 55.190 54.840 -0.353 0.000 0.884 159 L CB -0.499 41.217 42.059 -0.572 0.000 1.065 159 L HN 0.229 nan 8.230 nan 0.000 0.457 160 E N 0.232 120.360 120.200 -0.120 0.000 2.085 160 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 160 E C 2.382 178.926 176.600 -0.094 0.000 0.994 160 E CA 1.047 57.393 56.400 -0.090 0.000 0.801 160 E CB 0.053 29.762 29.700 0.016 0.000 0.743 160 E HN 0.251 nan 8.360 nan 0.000 0.453 161 R N 0.755 121.228 120.500 -0.045 0.000 2.083 161 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 161 R C 1.490 177.771 176.300 -0.030 0.000 1.137 161 R CA 2.096 58.183 56.100 -0.022 0.000 0.951 161 R CB -0.481 29.823 30.300 0.007 0.000 0.851 161 R HN 0.312 nan 8.270 nan 0.000 0.434 162 D N 0.365 120.756 120.400 -0.015 0.000 2.144 162 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 162 D C 2.083 178.353 176.300 -0.049 0.000 0.978 162 D CA 1.024 55.030 54.000 0.010 0.000 0.833 162 D CB -0.132 40.730 40.800 0.103 0.000 0.961 162 D HN 0.322 nan 8.370 nan 0.000 0.470 163 I N 1.232 121.725 120.570 -0.128 0.000 2.226 163 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 163 I C 2.374 178.329 176.117 -0.270 0.000 1.100 163 I CA 1.132 62.298 61.300 -0.224 0.000 1.374 163 I CB -0.075 37.707 38.000 -0.364 0.000 1.057 163 I HN -0.072 nan 8.210 nan 0.000 0.413 164 K N 0.223 120.463 120.400 -0.267 0.000 2.057 164 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 164 K C 2.152 178.708 176.600 -0.074 0.000 1.049 164 K CA 1.041 57.220 56.287 -0.179 0.000 0.931 164 K CB -0.205 32.248 32.500 -0.080 0.000 0.714 164 K HN 0.365 nan 8.250 nan 0.000 0.440 165 Q N 0.892 120.663 119.800 -0.049 0.000 2.061 165 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 165 Q C 2.305 178.299 176.000 -0.010 0.000 0.984 165 Q CA 1.268 57.063 55.803 -0.013 0.000 0.846 165 Q CB -0.280 28.460 28.738 0.003 0.000 0.902 165 Q HN 0.380 nan 8.270 nan 0.000 0.421 166 L N 0.146 121.356 121.223 -0.022 0.000 2.141 166 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 166 L C 2.112 178.978 176.870 -0.007 0.000 1.094 166 L CA 0.649 55.485 54.840 -0.007 0.000 0.763 166 L CB -0.259 41.796 42.059 -0.007 0.000 0.908 166 L HN 0.160 nan 8.230 nan 0.000 0.437 167 L N -0.660 120.544 121.223 -0.032 0.000 2.592 167 L HA 0.051 4.391 4.340 -0.000 0.000 0.227 167 L C 0.330 177.208 176.870 0.013 0.000 1.127 167 L CA 0.061 54.896 54.840 -0.009 0.000 0.884 167 L CB -0.191 41.850 42.059 -0.030 0.000 1.065 167 L HN 0.265 nan 8.230 nan 0.000 0.457 168 E N 0.772 120.977 120.200 0.008 0.000 2.389 168 E HA -0.217 4.133 4.350 -0.000 0.000 0.243 168 E C -0.214 176.403 176.600 0.028 0.000 1.154 168 E CA 0.322 56.733 56.400 0.019 0.000 0.723 168 E CB -1.540 28.174 29.700 0.024 0.000 1.261 168 E HN 0.477 nan 8.360 nan 0.000 0.390 169 I N 1.369 121.956 120.570 0.029 0.000 2.354 169 I HA 0.119 4.289 4.170 -0.000 0.000 0.292 169 I C 1.218 177.362 176.117 0.046 0.000 0.989 169 I CA -0.533 60.799 61.300 0.054 0.000 1.188 169 I CB 1.426 39.486 38.000 0.100 0.000 1.342 169 I HN 0.111 nan 8.210 nan 0.000 0.457 170 S N 0.000 115.727 115.700 0.044 0.000 2.498 170 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 170 S CA 0.000 58.222 58.200 0.037 0.000 1.107 170 S CB 0.000 63.219 63.200 0.031 0.000 0.593 170 S HN 0.000 nan 8.310 nan 0.000 0.517