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 1afc_1_H DATA FIRST_RESID 10 DATA SEQUENCE KPKLLYCSNG GYFLRILPDG TVDGTKDRSD QHIQLQLAAE SIGEVYIKST DATA SEQUENCE ETGQFLAMDT DGLLYGSQTP NEECLFLERL EENHYNTYIS KKHAEKHWFV DATA SEQUENCE GLKKNGRSKL GPRTHFGQKA ILFLPLP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.598 176.600 -0.003 0.000 0.988 10 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 10 K CB 0.000 32.501 32.500 0.001 0.000 1.064 11 P HA 0.565 nan 4.420 nan 0.000 0.270 11 P C -0.697 176.593 177.300 -0.018 0.000 1.223 11 P CA 0.020 63.106 63.100 -0.022 0.000 0.785 11 P CB 0.598 32.276 31.700 -0.037 0.000 0.923 12 K N 0.066 120.455 120.400 -0.017 0.000 2.571 12 K HA 0.587 4.907 4.320 0.000 0.000 0.289 12 K C -0.948 175.648 176.600 -0.006 0.000 1.028 12 K CA -1.079 55.204 56.287 -0.006 0.000 0.895 12 K CB 0.398 32.912 32.500 0.023 0.000 1.534 12 K HN 0.001 nan 8.250 nan 0.000 0.421 13 L N 0.642 121.873 121.223 0.015 0.000 2.400 13 L HA 0.516 4.856 4.340 0.000 0.000 0.264 13 L C -0.122 176.859 176.870 0.186 0.000 1.061 13 L CA -0.573 54.294 54.840 0.046 0.000 0.799 13 L CB -0.067 41.959 42.059 -0.055 0.000 1.240 13 L HN 0.576 nan 8.230 nan 0.000 0.461 14 L N 1.441 122.854 121.223 0.316 0.000 2.488 14 L HA 0.268 4.608 4.340 0.000 0.000 0.250 14 L C -0.956 176.247 176.870 0.554 0.000 1.280 14 L CA -0.603 54.454 54.840 0.362 0.000 0.929 14 L CB 0.705 42.864 42.059 0.166 0.000 1.200 14 L HN 0.473 nan 8.230 nan 0.000 0.495 15 Y N 1.794 122.316 120.300 0.369 0.000 2.717 15 Y HA 0.008 4.558 4.550 0.000 0.000 0.330 15 Y C 0.263 176.202 175.900 0.064 0.000 1.217 15 Y CA 0.294 58.458 58.100 0.106 0.000 1.506 15 Y CB 0.681 39.136 38.460 -0.008 0.000 1.268 15 Y HN 0.540 nan 8.280 nan 0.000 0.561 16 C N 5.439 124.408 119.300 -0.552 0.000 2.366 16 C HA 0.373 4.833 4.460 0.000 0.000 0.345 16 C C 1.543 176.180 174.990 -0.588 0.000 1.209 16 C CA 0.053 58.711 59.018 -0.601 0.000 2.050 16 C CB 0.872 28.267 27.740 -0.575 0.000 2.359 16 C HN 1.030 nan 8.230 nan 0.000 0.527 17 S N 2.545 118.096 115.700 -0.249 0.000 2.522 17 S HA -0.005 4.465 4.470 0.000 0.000 0.227 17 S C 0.661 175.125 174.600 -0.228 0.000 0.986 17 S CA 0.698 58.820 58.200 -0.129 0.000 0.929 17 S CB -0.633 62.405 63.200 -0.270 0.000 0.769 17 S HN 0.810 nan 8.310 nan 0.000 0.529 18 N N 0.868 119.406 118.700 -0.270 0.000 2.719 18 N HA 0.417 5.157 4.740 0.000 0.000 0.243 18 N C 0.642 176.092 175.510 -0.101 0.000 1.104 18 N CA 0.763 53.712 53.050 -0.168 0.000 0.981 18 N CB 0.248 38.654 38.487 -0.135 0.000 1.290 18 N HN 0.321 nan 8.380 nan 0.000 0.513 19 G N 1.504 110.192 108.800 -0.188 0.000 2.234 19 G HA2 -0.225 3.735 3.960 0.000 0.000 0.235 19 G HA3 -0.225 3.735 3.960 0.000 0.000 0.235 19 G C 0.787 175.356 174.900 -0.551 0.000 0.997 19 G CA 0.099 44.990 45.100 -0.347 0.000 0.623 19 G HN 1.304 nan 8.290 nan 0.000 0.514 20 G N -1.181 107.282 108.800 -0.562 0.000 2.143 20 G HA2 -0.238 3.722 3.960 0.000 0.000 0.248 20 G HA3 -0.238 3.722 3.960 0.000 0.000 0.248 20 G C 0.526 174.925 174.900 -0.836 0.000 0.991 20 G CA 0.950 45.551 45.100 -0.830 0.000 0.689 20 G HN 1.309 nan 8.290 nan 0.000 0.522 21 Y N -1.160 118.805 120.300 -0.558 0.000 2.183 21 Y HA 0.605 5.155 4.550 0.000 0.000 0.380 21 Y C 0.811 176.423 175.900 -0.481 0.000 1.308 21 Y CA -0.032 57.858 58.100 -0.350 0.000 1.813 21 Y CB 0.282 38.647 38.460 -0.158 0.000 1.584 21 Y HN 0.066 nan 8.280 nan 0.000 0.665 22 F N 0.353 120.413 119.950 0.182 0.000 2.562 22 F HA 0.277 4.804 4.527 0.000 0.000 0.319 22 F C -0.849 175.024 175.800 0.121 0.000 1.154 22 F CA -1.010 57.071 58.000 0.136 0.000 0.931 22 F CB 1.025 40.100 39.000 0.126 0.000 1.198 22 F HN 0.107 nan 8.300 nan 0.000 0.444 23 L N 5.606 127.026 121.223 0.327 0.000 2.640 23 L HA 0.100 4.440 4.340 0.000 0.000 0.280 23 L C 0.154 177.081 176.870 0.095 0.000 1.229 23 L CA 0.762 55.697 54.840 0.160 0.000 0.919 23 L CB -0.128 41.951 42.059 0.032 0.000 1.168 23 L HN 0.711 nan 8.230 nan 0.000 0.496 24 R N 6.133 126.662 120.500 0.049 0.000 2.564 24 R HA 0.390 4.730 4.340 0.000 0.000 0.284 24 R C -1.529 174.775 176.300 0.006 0.000 1.031 24 R CA -0.733 55.394 56.100 0.044 0.000 0.904 24 R CB 0.939 31.290 30.300 0.085 0.000 1.199 24 R HN 0.677 nan 8.270 nan 0.000 0.443 25 I N 5.444 126.011 120.570 -0.004 0.000 2.281 25 I HA 0.110 4.280 4.170 0.000 0.000 0.293 25 I C -0.001 176.066 176.117 -0.084 0.000 1.085 25 I CA -0.830 60.449 61.300 -0.036 0.000 1.257 25 I CB 0.891 38.864 38.000 -0.045 0.000 1.430 25 I HN 0.365 nan 8.210 nan 0.000 0.489 26 L N 10.385 131.545 121.223 -0.106 0.000 2.462 26 L HA 0.122 4.462 4.340 0.000 0.000 0.272 26 L C -1.002 175.735 176.870 -0.223 0.000 1.166 26 L CA -1.835 52.868 54.840 -0.228 0.000 0.880 26 L CB -0.172 41.801 42.059 -0.143 0.000 1.142 26 L HN 0.353 nan 8.230 nan 0.000 0.473 27 P HA -0.174 nan 4.420 nan 0.000 0.223 27 P C 0.256 177.507 177.300 -0.081 0.000 1.140 27 P CA 1.094 64.085 63.100 -0.181 0.000 0.783 27 P CB -0.076 31.517 31.700 -0.178 0.000 0.759 28 D N -1.395 118.959 120.400 -0.076 0.000 3.168 28 D HA 0.167 4.807 4.640 0.000 0.000 0.255 28 D C 1.254 177.558 176.300 0.007 0.000 1.314 28 D CA -0.054 53.931 54.000 -0.025 0.000 0.900 28 D CB -0.525 40.261 40.800 -0.024 0.000 1.072 28 D HN 0.175 nan 8.370 nan 0.000 0.487 29 G N 1.945 110.761 108.800 0.026 0.000 4.754 29 G HA2 -0.417 3.543 3.960 0.000 0.000 0.222 29 G HA3 -0.417 3.543 3.960 0.000 0.000 0.222 29 G C 0.717 175.661 174.900 0.073 0.000 1.377 29 G CA 0.804 45.956 45.100 0.086 0.000 0.942 29 G HN 0.770 nan 8.290 nan 0.000 0.671 30 T N -0.310 114.273 114.554 0.049 0.000 2.856 30 T HA 0.297 4.647 4.350 0.000 0.000 0.327 30 T C 0.042 174.751 174.700 0.015 0.000 1.061 30 T CA 0.492 62.613 62.100 0.036 0.000 1.131 30 T CB 1.481 70.351 68.868 0.003 0.000 1.083 30 T HN 1.379 nan 8.240 nan 0.000 0.518 31 V N 3.982 123.906 119.914 0.018 0.000 2.569 31 V HA 0.608 4.728 4.120 0.000 0.000 0.301 31 V C -0.655 175.430 176.094 -0.016 0.000 1.044 31 V CA -0.827 61.469 62.300 -0.006 0.000 0.874 31 V CB 1.693 33.513 31.823 -0.006 0.000 1.002 31 V HN 1.251 nan 8.190 nan 0.000 0.424 32 D N 3.118 123.502 120.400 -0.027 0.000 2.752 32 D HA 0.672 5.312 4.640 0.000 0.000 0.313 32 D C -0.117 176.157 176.300 -0.044 0.000 1.225 32 D CA -0.377 53.592 54.000 -0.052 0.000 0.976 32 D CB 1.909 42.671 40.800 -0.064 0.000 1.443 32 D HN 0.638 nan 8.370 nan 0.000 0.515 33 G N -1.761 106.964 108.800 -0.125 0.000 2.489 33 G HA2 0.593 4.553 3.960 0.000 0.000 0.327 33 G HA3 0.593 4.553 3.960 0.000 0.000 0.327 33 G C -0.932 173.969 174.900 0.002 0.000 1.189 33 G CA -0.431 44.632 45.100 -0.061 0.000 0.962 33 G HN 0.693 nan 8.290 nan 0.000 0.486 34 T N -1.569 113.134 114.554 0.250 0.000 2.894 34 T HA 0.431 4.781 4.350 0.000 0.000 0.309 34 T C -0.123 174.837 174.700 0.433 0.000 1.208 34 T CA -0.757 61.536 62.100 0.320 0.000 1.016 34 T CB 1.770 70.763 68.868 0.208 0.000 1.192 34 T HN 0.370 nan 8.240 nan 0.000 0.491 35 K N 1.709 122.304 120.400 0.325 0.000 2.493 35 K HA 0.195 4.515 4.320 0.000 0.000 0.207 35 K C -0.469 176.309 176.600 0.297 0.000 1.033 35 K CA -0.269 56.169 56.287 0.252 0.000 1.161 35 K CB 0.167 32.687 32.500 0.034 0.000 0.873 35 K HN 0.466 nan 8.250 nan 0.000 0.491 36 D N 1.393 121.957 120.400 0.273 0.000 2.485 36 D HA 0.130 4.770 4.640 0.000 0.000 0.229 36 D C 0.943 177.289 176.300 0.076 0.000 1.101 36 D CA -0.298 53.796 54.000 0.156 0.000 0.906 36 D CB 0.487 41.348 40.800 0.102 0.000 1.019 36 D HN -0.074 nan 8.370 nan 0.000 0.516 37 R N 1.021 121.543 120.500 0.036 0.000 2.136 37 R HA -0.220 4.120 4.340 0.000 0.000 0.242 37 R C 2.119 178.310 176.300 -0.181 0.000 1.131 37 R CA 2.011 57.970 56.100 -0.236 0.000 0.937 37 R CB -0.491 29.725 30.300 -0.140 0.000 0.863 37 R HN 0.551 nan 8.270 nan 0.000 0.435 38 S N 1.009 116.659 115.700 -0.084 0.000 2.423 38 S HA -0.194 4.276 4.470 0.000 0.000 0.238 38 S C 0.781 175.331 174.600 -0.084 0.000 1.028 38 S CA 0.817 58.972 58.200 -0.074 0.000 1.000 38 S CB -0.577 62.601 63.200 -0.038 0.000 0.797 38 S HN 0.269 nan 8.310 nan 0.000 0.487 39 D N 1.512 121.872 120.400 -0.065 0.000 2.749 39 D HA -0.011 4.629 4.640 0.000 0.000 0.222 39 D C 1.405 177.624 176.300 -0.135 0.000 1.131 39 D CA 1.249 55.211 54.000 -0.063 0.000 0.845 39 D CB 0.487 41.283 40.800 -0.008 0.000 1.196 39 D HN 0.620 nan 8.370 nan 0.000 0.503 40 Q N 3.538 123.207 119.800 -0.218 0.000 2.378 40 Q HA -0.117 4.223 4.340 0.000 0.000 0.205 40 Q C 1.409 177.099 176.000 -0.518 0.000 0.954 40 Q CA 1.175 56.761 55.803 -0.362 0.000 0.901 40 Q CB -0.237 28.231 28.738 -0.451 0.000 0.981 40 Q HN 0.593 nan 8.270 nan 0.000 0.483 41 H N -0.742 118.306 119.070 -0.036 0.000 2.549 41 H HA 0.262 4.818 4.556 0.000 0.000 0.279 41 H C 1.562 176.864 175.328 -0.043 0.000 1.018 41 H CA 0.373 56.400 56.048 -0.036 0.000 1.175 41 H CB 0.441 30.191 29.762 -0.021 0.000 1.485 41 H HN 0.749 nan 8.280 nan 0.000 0.543 42 I N -1.475 119.085 120.570 -0.017 0.000 3.968 42 I HA 0.157 4.327 4.170 0.000 0.000 0.328 42 I C -0.374 175.704 176.117 -0.066 0.000 1.290 42 I CA -0.140 61.141 61.300 -0.031 0.000 1.163 42 I CB 0.137 38.088 38.000 -0.082 0.000 1.024 42 I HN -0.177 nan 8.210 nan 0.000 0.413 43 Q N 2.275 122.027 119.800 -0.080 0.000 2.441 43 Q HA 0.388 4.729 4.340 0.000 0.000 0.234 43 Q C -0.235 175.725 176.000 -0.066 0.000 1.078 43 Q CA -0.335 55.422 55.803 -0.077 0.000 0.907 43 Q CB 1.335 30.024 28.738 -0.082 0.000 1.269 43 Q HN 0.183 nan 8.270 nan 0.000 0.502 44 L N 1.869 123.055 121.223 -0.063 0.000 2.638 44 L HA 0.415 4.755 4.340 0.000 0.000 0.158 44 L C 0.597 177.427 176.870 -0.067 0.000 1.081 44 L CA 0.839 55.633 54.840 -0.078 0.000 1.434 44 L CB -0.454 41.550 42.059 -0.092 0.000 2.076 44 L HN 0.737 nan 8.230 nan 0.000 0.470 45 Q N -0.412 119.353 119.800 -0.059 0.000 4.018 45 Q HA 0.368 4.708 4.340 0.000 0.000 0.141 45 Q C -1.202 174.799 176.000 0.000 0.000 0.839 45 Q CA -0.398 55.386 55.803 -0.032 0.000 0.928 45 Q CB -1.440 27.270 28.738 -0.048 0.000 1.522 45 Q HN 0.347 nan 8.270 nan 0.000 0.507 46 L N 1.291 122.528 121.223 0.022 0.000 2.654 46 L HA 0.542 4.882 4.340 0.000 0.000 0.271 46 L C 0.934 177.867 176.870 0.105 0.000 1.169 46 L CA 0.950 55.833 54.840 0.072 0.000 0.947 46 L CB 0.609 42.727 42.059 0.099 0.000 1.232 46 L HN 0.752 nan 8.230 nan 0.000 0.486 47 A N 3.304 126.221 122.820 0.162 0.000 2.318 47 A HA 0.861 5.181 4.320 0.000 0.000 0.324 47 A C 0.332 178.042 177.584 0.211 0.000 1.170 47 A CA -0.355 51.787 52.037 0.176 0.000 0.810 47 A CB 0.958 20.078 19.000 0.200 0.000 1.198 47 A HN 0.802 nan 8.150 nan 0.000 0.484 48 A N 1.355 124.263 122.820 0.147 0.000 2.475 48 A HA 0.518 4.838 4.320 0.000 0.000 0.239 48 A C 0.684 178.343 177.584 0.124 0.000 1.087 48 A CA 0.534 52.639 52.037 0.113 0.000 0.779 48 A CB 0.209 19.258 19.000 0.082 0.000 1.036 48 A HN 0.923 nan 8.150 nan 0.000 0.506 49 E N -1.277 118.961 120.200 0.064 0.000 4.124 49 E HA 0.406 4.756 4.350 0.000 0.000 0.177 49 E C 1.502 178.114 176.600 0.020 0.000 1.238 49 E CA 0.591 57.016 56.400 0.042 0.000 0.753 49 E CB -0.541 29.122 29.700 -0.061 0.000 2.870 49 E HN 0.743 nan 8.360 nan 0.000 0.580 50 S N 0.957 116.652 115.700 -0.010 0.000 2.792 50 S HA 0.612 5.082 4.470 0.000 0.000 0.177 50 S C 0.826 175.426 174.600 -0.000 0.000 1.171 50 S CA 0.749 58.945 58.200 -0.006 0.000 1.839 50 S CB -0.445 62.741 63.200 -0.023 0.000 0.559 50 S HN 0.505 nan 8.310 nan 0.000 0.458 51 I N -0.085 120.481 120.570 -0.006 0.000 2.555 51 I HA 0.684 4.854 4.170 0.000 0.000 0.275 51 I C 0.767 176.883 176.117 -0.002 0.000 1.082 51 I CA -0.108 61.192 61.300 -0.000 0.000 1.167 51 I CB -0.311 37.688 38.000 -0.001 0.000 1.312 51 I HN 1.906 nan 8.210 nan 0.000 0.493 52 G N 2.962 111.764 108.800 0.004 0.000 2.600 52 G HA2 -0.001 3.959 3.960 0.000 0.000 0.251 52 G HA3 -0.001 3.959 3.960 0.000 0.000 0.251 52 G C -0.515 174.387 174.900 0.004 0.000 1.142 52 G CA 0.182 45.285 45.100 0.005 0.000 0.994 52 G HN 1.258 nan 8.290 nan 0.000 0.511 53 E N -1.217 118.987 120.200 0.008 0.000 2.304 53 E HA 0.664 5.014 4.350 0.000 0.000 0.277 53 E C -0.132 176.463 176.600 -0.008 0.000 0.898 53 E CA -0.735 55.657 56.400 -0.014 0.000 0.764 53 E CB 2.975 32.640 29.700 -0.059 0.000 1.216 53 E HN 0.529 nan 8.360 nan 0.000 0.419 54 V N 1.470 121.388 119.914 0.008 0.000 3.160 54 V HA 0.528 4.648 4.120 0.000 0.000 0.310 54 V C -1.447 174.623 176.094 -0.040 0.000 1.181 54 V CA -1.000 61.325 62.300 0.043 0.000 1.047 54 V CB 1.648 33.591 31.823 0.201 0.000 1.068 54 V HN 0.595 nan 8.190 nan 0.000 0.441 55 Y N 1.177 121.587 120.300 0.185 0.000 2.332 55 Y HA 0.656 5.206 4.550 0.000 0.000 0.326 55 Y C -0.348 175.628 175.900 0.127 0.000 0.978 55 Y CA -1.113 57.119 58.100 0.220 0.000 1.205 55 Y CB 1.761 40.376 38.460 0.258 0.000 1.131 55 Y HN 0.467 nan 8.280 nan 0.000 0.462 56 I N 5.173 125.877 120.570 0.222 0.000 2.310 56 I HA 0.272 4.442 4.170 0.000 0.000 0.287 56 I C -0.013 176.085 176.117 -0.032 0.000 1.073 56 I CA -0.330 60.969 61.300 -0.001 0.000 1.216 56 I CB 0.418 38.285 38.000 -0.222 0.000 1.415 56 I HN 0.441 nan 8.210 nan 0.000 0.480 57 K N 3.753 124.094 120.400 -0.100 0.000 2.393 57 K HA 0.625 4.945 4.320 0.000 0.000 0.241 57 K C -0.344 176.109 176.600 -0.244 0.000 1.055 57 K CA -0.570 55.522 56.287 -0.324 0.000 0.951 57 K CB 1.576 33.696 32.500 -0.633 0.000 1.285 57 K HN 0.327 nan 8.250 nan 0.000 0.500 58 S N -0.729 114.798 115.700 -0.288 0.000 2.651 58 S HA 0.230 4.700 4.470 0.000 0.000 0.291 58 S C 0.350 174.861 174.600 -0.148 0.000 1.141 58 S CA -0.741 57.355 58.200 -0.172 0.000 1.027 58 S CB 1.647 64.768 63.200 -0.132 0.000 1.043 58 S HN 0.706 nan 8.310 nan 0.000 0.530 59 T N 2.051 116.547 114.554 -0.095 0.000 2.837 59 T HA 0.011 4.361 4.350 0.000 0.000 0.248 59 T C 1.563 176.222 174.700 -0.068 0.000 1.033 59 T CA 0.617 62.668 62.100 -0.082 0.000 1.150 59 T CB -0.184 68.641 68.868 -0.071 0.000 0.865 59 T HN 0.475 nan 8.240 nan 0.000 0.425 60 E N 1.504 121.674 120.200 -0.050 0.000 1.993 60 E HA -0.099 4.251 4.350 0.000 0.000 0.198 60 E C 2.667 179.264 176.600 -0.006 0.000 0.999 60 E CA 1.965 58.351 56.400 -0.023 0.000 0.850 60 E CB -1.065 28.635 29.700 0.001 0.000 0.796 60 E HN 0.610 nan 8.360 nan 0.000 0.482 61 T N -2.523 112.042 114.554 0.018 0.000 3.023 61 T HA 0.163 4.513 4.350 0.000 0.000 0.266 61 T C 1.408 176.081 174.700 -0.045 0.000 1.093 61 T CA 1.007 63.109 62.100 0.002 0.000 1.129 61 T CB -0.058 68.818 68.868 0.015 0.000 0.899 61 T HN 0.428 nan 8.240 nan 0.000 0.491 62 G N 1.067 109.808 108.800 -0.099 0.000 2.171 62 G HA2 -0.211 3.749 3.960 0.000 0.000 0.238 62 G HA3 -0.211 3.749 3.960 0.000 0.000 0.238 62 G C -0.323 174.423 174.900 -0.256 0.000 1.039 62 G CA -0.002 44.989 45.100 -0.183 0.000 0.759 62 G HN 0.688 nan 8.290 nan 0.000 0.501 63 Q N -1.414 118.258 119.800 -0.213 0.000 2.204 63 Q HA 0.729 5.069 4.340 0.000 0.000 0.254 63 Q C -0.497 175.341 176.000 -0.269 0.000 0.981 63 Q CA -0.772 54.943 55.803 -0.146 0.000 0.897 63 Q CB 1.030 29.748 28.738 -0.033 0.000 1.273 63 Q HN 0.229 nan 8.270 nan 0.000 0.464 64 F N 1.260 121.179 119.950 -0.051 0.000 2.411 64 F HA 0.254 4.781 4.527 0.000 0.000 0.352 64 F C 0.061 175.807 175.800 -0.090 0.000 1.123 64 F CA -0.732 57.242 58.000 -0.043 0.000 1.044 64 F CB 0.805 39.796 39.000 -0.014 0.000 1.135 64 F HN 0.269 nan 8.300 nan 0.000 0.461 65 L N 4.512 125.759 121.223 0.039 0.000 2.534 65 L HA 0.428 4.768 4.340 0.000 0.000 0.271 65 L C -0.121 176.778 176.870 0.049 0.000 1.178 65 L CA 0.286 55.082 54.840 -0.072 0.000 0.907 65 L CB -0.100 41.829 42.059 -0.216 0.000 1.164 65 L HN 0.840 nan 8.230 nan 0.000 0.482 66 A N 7.123 129.876 122.820 -0.112 0.000 2.443 66 A HA 0.821 5.141 4.320 0.000 0.000 0.278 66 A C -0.793 176.904 177.584 0.187 0.000 1.252 66 A CA -0.745 51.292 52.037 -0.001 0.000 0.816 66 A CB 1.962 20.661 19.000 -0.501 0.000 1.369 66 A HN 0.711 nan 8.150 nan 0.000 0.446 67 M N 1.736 121.533 119.600 0.328 0.000 2.149 67 M HA 0.224 4.704 4.480 0.000 0.000 0.273 67 M C -1.412 175.214 176.300 0.544 0.000 0.972 67 M CA -0.565 55.013 55.300 0.463 0.000 0.984 67 M CB 1.313 34.175 32.600 0.436 0.000 1.699 67 M HN 0.869 nan 8.290 nan 0.000 0.462 68 D N 1.600 122.299 120.400 0.497 0.000 2.243 68 D HA -0.004 4.636 4.640 0.000 0.000 0.237 68 D C 1.327 177.810 176.300 0.305 0.000 1.364 68 D CA 0.791 54.967 54.000 0.293 0.000 0.927 68 D CB 0.738 41.597 40.800 0.098 0.000 1.216 68 D HN 0.647 nan 8.370 nan 0.000 0.517 69 T N -2.911 111.788 114.554 0.242 0.000 3.081 69 T HA 0.016 4.366 4.350 0.000 0.000 0.250 69 T C 0.503 175.378 174.700 0.292 0.000 1.100 69 T CA 0.095 62.375 62.100 0.300 0.000 1.038 69 T CB 0.047 69.057 68.868 0.236 0.000 0.962 69 T HN 0.123 nan 8.240 nan 0.000 0.516 70 D N 1.444 121.902 120.400 0.097 0.000 2.339 70 D HA 0.318 4.959 4.640 0.000 0.000 0.217 70 D C 1.492 177.564 176.300 -0.380 0.000 1.050 70 D CA 0.599 54.577 54.000 -0.037 0.000 0.856 70 D CB -0.118 40.658 40.800 -0.041 0.000 0.922 70 D HN 0.557 nan 8.370 nan 0.000 0.518 71 G N 0.831 109.384 108.800 -0.412 0.000 2.167 71 G HA2 -0.199 3.761 3.960 0.000 0.000 0.194 71 G HA3 -0.199 3.761 3.960 0.000 0.000 0.194 71 G C -0.454 174.347 174.900 -0.164 0.000 1.027 71 G CA -0.321 44.427 45.100 -0.587 0.000 0.717 71 G HN 0.270 nan 8.290 nan 0.000 0.501 72 L N 1.078 122.308 121.223 0.012 0.000 2.305 72 L HA 0.776 5.116 4.340 0.000 0.000 0.284 72 L C 0.298 177.325 176.870 0.263 0.000 1.013 72 L CA -1.213 53.682 54.840 0.091 0.000 0.819 72 L CB 0.895 42.989 42.059 0.058 0.000 1.227 72 L HN 0.042 nan 8.230 nan 0.000 0.417 73 L N 5.806 127.152 121.223 0.205 0.000 2.467 73 L HA 0.332 4.672 4.340 0.000 0.000 0.270 73 L C -0.296 176.755 176.870 0.300 0.000 1.205 73 L CA 0.255 55.228 54.840 0.222 0.000 0.828 73 L CB 0.352 42.473 42.059 0.103 0.000 1.101 73 L HN 0.824 nan 8.230 nan 0.000 0.479 74 Y N -1.294 119.059 120.300 0.089 0.000 2.810 74 Y HA 0.595 5.145 4.550 0.000 0.000 0.355 74 Y C -0.384 175.566 175.900 0.084 0.000 1.211 74 Y CA -1.576 56.564 58.100 0.067 0.000 1.112 74 Y CB 0.708 39.207 38.460 0.066 0.000 1.383 74 Y HN 0.625 nan 8.280 nan 0.000 0.458 75 G N 1.105 109.929 108.800 0.041 0.000 2.332 75 G HA2 0.476 4.437 3.960 0.000 0.000 0.310 75 G HA3 0.476 4.437 3.960 0.000 0.000 0.310 75 G C -1.171 173.776 174.900 0.078 0.000 1.123 75 G CA -0.506 44.585 45.100 -0.015 0.000 0.873 75 G HN 0.687 nan 8.290 nan 0.000 0.460 76 S N 0.746 116.470 115.700 0.040 0.000 2.475 76 S HA 0.275 4.745 4.470 0.000 0.000 0.298 76 S C 1.086 175.809 174.600 0.205 0.000 1.119 76 S CA -0.587 57.713 58.200 0.166 0.000 1.085 76 S CB 1.578 64.841 63.200 0.105 0.000 1.028 76 S HN 0.495 nan 8.310 nan 0.000 0.489 77 Q N 1.683 121.585 119.800 0.170 0.000 2.226 77 Q HA 0.058 4.398 4.340 0.000 0.000 0.204 77 Q C 0.933 177.034 176.000 0.167 0.000 0.975 77 Q CA 1.245 57.134 55.803 0.143 0.000 0.866 77 Q CB -0.191 28.606 28.738 0.098 0.000 0.915 77 Q HN 0.865 nan 8.270 nan 0.000 0.440 78 T N -3.393 111.228 114.554 0.112 0.000 2.831 78 T HA 0.671 5.021 4.350 0.000 0.000 0.287 78 T C -2.671 171.846 174.700 -0.305 0.000 1.070 78 T CA -2.122 59.970 62.100 -0.013 0.000 1.010 78 T CB 1.816 70.669 68.868 -0.026 0.000 1.264 78 T HN -0.287 nan 8.240 nan 0.000 0.532 79 P HA 0.475 nan 4.420 nan 0.000 0.282 79 P C -0.943 176.188 177.300 -0.282 0.000 1.287 79 P CA -0.633 61.988 63.100 -0.798 0.000 0.792 79 P CB 0.356 31.476 31.700 -0.966 0.000 1.163 80 N N -4.964 113.655 118.700 -0.135 0.000 4.107 80 N HA 0.158 4.898 4.740 0.000 0.000 0.213 80 N C 0.762 176.274 175.510 0.003 0.000 1.216 80 N CA -0.459 52.568 53.050 -0.038 0.000 0.925 80 N CB 0.056 38.538 38.487 -0.007 0.000 1.541 80 N HN 0.204 nan 8.380 nan 0.000 0.524 81 E N 0.960 121.153 120.200 -0.012 0.000 2.277 81 E HA -0.317 4.033 4.350 0.000 0.000 0.216 81 E C 1.240 177.801 176.600 -0.066 0.000 1.068 81 E CA 2.421 58.796 56.400 -0.041 0.000 0.866 81 E CB -1.019 28.648 29.700 -0.055 0.000 0.749 81 E HN 0.781 nan 8.360 nan 0.000 0.465 82 E N -1.590 118.596 120.200 -0.025 0.000 2.515 82 E HA 0.004 4.354 4.350 0.000 0.000 0.201 82 E C 1.101 177.700 176.600 -0.001 0.000 1.071 82 E CA 0.525 56.918 56.400 -0.012 0.000 0.880 82 E CB -0.453 29.316 29.700 0.115 0.000 0.828 82 E HN 0.733 nan 8.360 nan 0.000 0.540 83 C N 0.236 119.570 119.300 0.057 0.000 2.855 83 C HA 0.304 4.764 4.460 0.000 0.000 0.279 83 C C 0.299 175.403 174.990 0.190 0.000 1.270 83 C CA -0.582 58.576 59.018 0.233 0.000 1.702 83 C CB -0.645 27.307 27.740 0.354 0.000 1.949 83 C HN 0.161 nan 8.230 nan 0.000 0.618 84 L N 1.191 122.333 121.223 -0.136 0.000 2.294 84 L HA 0.556 4.896 4.340 0.000 0.000 0.283 84 L C -0.437 176.252 176.870 -0.301 0.000 1.015 84 L CA 0.095 54.804 54.840 -0.217 0.000 0.831 84 L CB 0.474 42.342 42.059 -0.319 0.000 1.217 84 L HN 0.069 nan 8.230 nan 0.000 0.420 85 F N 3.474 123.405 119.950 -0.032 0.000 2.461 85 F HA 0.643 5.170 4.527 0.000 0.000 0.337 85 F C -0.202 175.611 175.800 0.022 0.000 1.079 85 F CA -0.864 57.161 58.000 0.041 0.000 1.032 85 F CB 0.908 39.997 39.000 0.148 0.000 1.327 85 F HN 0.049 nan 8.300 nan 0.000 0.491 86 L N 0.623 121.951 121.223 0.175 0.000 2.342 86 L HA 0.415 4.755 4.340 0.000 0.000 0.276 86 L C -0.329 176.569 176.870 0.047 0.000 0.997 86 L CA -0.645 54.244 54.840 0.081 0.000 0.838 86 L CB 1.455 43.519 42.059 0.008 0.000 1.224 86 L HN 0.534 nan 8.230 nan 0.000 0.416 87 E N 2.418 122.609 120.200 -0.015 0.000 2.422 87 E HA 0.621 4.971 4.350 0.000 0.000 0.260 87 E C -0.088 176.435 176.600 -0.130 0.000 1.108 87 E CA 0.035 56.300 56.400 -0.226 0.000 0.943 87 E CB 0.629 30.238 29.700 -0.152 0.000 0.961 87 E HN 0.633 nan 8.360 nan 0.000 0.443 88 R N 2.764 123.176 120.500 -0.147 0.000 3.008 88 R HA 0.203 4.543 4.340 0.000 0.000 0.284 88 R C -1.093 175.236 176.300 0.048 0.000 1.187 88 R CA -0.650 55.444 56.100 -0.011 0.000 1.139 88 R CB -0.381 29.945 30.300 0.044 0.000 1.273 88 R HN 0.513 nan 8.270 nan 0.000 0.410 89 L N 0.735 122.000 121.223 0.071 0.000 2.309 89 L HA 0.283 4.623 4.340 0.000 0.000 0.225 89 L C 0.914 177.864 176.870 0.134 0.000 1.209 89 L CA 1.483 56.399 54.840 0.127 0.000 0.822 89 L CB 0.533 42.681 42.059 0.148 0.000 1.148 89 L HN 0.918 nan 8.230 nan 0.000 0.591 90 E N -1.455 118.813 120.200 0.112 0.000 2.537 90 E HA 0.198 4.548 4.350 0.000 0.000 0.191 90 E C 0.787 177.403 176.600 0.026 0.000 0.987 90 E CA 0.977 57.443 56.400 0.109 0.000 1.607 90 E CB 0.768 30.572 29.700 0.174 0.000 2.499 90 E HN 0.643 nan 8.360 nan 0.000 1.073 91 E N 1.109 121.236 120.200 -0.123 0.000 3.008 91 E HA -0.162 4.188 4.350 0.000 0.000 0.148 91 E C 0.746 177.184 176.600 -0.270 0.000 0.614 91 E CA 0.889 57.190 56.400 -0.166 0.000 2.773 91 E CB -1.980 27.692 29.700 -0.045 0.000 2.423 91 E HN 0.155 nan 8.360 nan 0.000 0.753 92 N N 0.235 118.864 118.700 -0.118 0.000 2.236 92 N HA 0.124 4.864 4.740 0.000 0.000 0.196 92 N C 0.780 176.417 175.510 0.212 0.000 1.114 92 N CA 0.960 54.023 53.050 0.022 0.000 0.859 92 N CB 0.401 38.934 38.487 0.076 0.000 0.982 92 N HN 0.742 nan 8.380 nan 0.000 0.493 93 H N -2.630 116.547 119.070 0.178 0.000 3.642 93 H HA -0.195 4.361 4.556 0.000 0.000 0.185 93 H C -0.370 175.055 175.328 0.162 0.000 0.992 93 H CA 0.997 57.128 56.048 0.138 0.000 1.216 93 H CB -1.778 28.032 29.762 0.081 0.000 1.055 93 H HN 0.263 nan 8.280 nan 0.000 0.351 94 Y N 0.987 121.378 120.300 0.152 0.000 2.527 94 Y HA 0.125 4.675 4.550 0.000 0.000 0.461 94 Y C 1.805 177.803 175.900 0.163 0.000 1.330 94 Y CA 1.117 59.307 58.100 0.150 0.000 2.062 94 Y CB 0.237 38.754 38.460 0.096 0.000 1.757 94 Y HN 0.204 nan 8.280 nan 0.000 0.696 95 N N -2.964 115.963 118.700 0.378 0.000 3.566 95 N HA 0.508 5.248 4.740 0.000 0.000 0.354 95 N C -1.727 173.961 175.510 0.297 0.000 1.632 95 N CA -0.625 52.574 53.050 0.248 0.000 0.690 95 N CB 2.222 40.819 38.487 0.183 0.000 2.273 95 N HN 0.296 nan 8.380 nan 0.000 0.643 96 T N 0.555 115.217 114.554 0.181 0.000 4.045 96 T HA 0.258 4.608 4.350 0.000 0.000 0.399 96 T C -2.139 172.707 174.700 0.243 0.000 1.270 96 T CA -0.478 61.869 62.100 0.412 0.000 1.126 96 T CB 0.029 69.190 68.868 0.488 0.000 1.272 96 T HN 0.298 nan 8.240 nan 0.000 0.472 97 Y N 3.140 123.691 120.300 0.417 0.000 2.352 97 Y HA 0.757 5.307 4.550 0.000 0.000 0.339 97 Y C 0.204 176.338 175.900 0.389 0.000 0.992 97 Y CA -1.064 57.214 58.100 0.297 0.000 1.100 97 Y CB 1.286 39.786 38.460 0.066 0.000 1.192 97 Y HN 0.502 nan 8.280 nan 0.000 0.458 98 I N 1.533 122.341 120.570 0.395 0.000 2.509 98 I HA 0.224 4.394 4.170 0.000 0.000 0.293 98 I C -0.052 176.122 176.117 0.095 0.000 1.020 98 I CA -0.791 60.611 61.300 0.171 0.000 1.088 98 I CB 1.916 39.801 38.000 -0.191 0.000 1.267 98 I HN 0.513 nan 8.210 nan 0.000 0.430 99 S N 5.786 121.471 115.700 -0.025 0.000 2.589 99 S HA -0.037 4.433 4.470 0.000 0.000 0.306 99 S C 1.450 175.881 174.600 -0.282 0.000 1.221 99 S CA -0.014 57.956 58.200 -0.384 0.000 1.159 99 S CB -0.010 63.224 63.200 0.056 0.000 0.990 99 S HN 0.739 nan 8.310 nan 0.000 0.514 100 K N 5.487 125.681 120.400 -0.343 0.000 2.113 100 K HA -0.211 4.109 4.320 0.000 0.000 0.208 100 K C 1.643 178.074 176.600 -0.281 0.000 1.047 100 K CA 1.632 57.774 56.287 -0.242 0.000 0.928 100 K CB -0.147 32.225 32.500 -0.213 0.000 0.716 100 K HN 0.579 nan 8.250 nan 0.000 0.446 101 K N 0.118 120.279 120.400 -0.400 0.000 1.991 101 K HA -0.136 4.184 4.320 0.000 0.000 0.212 101 K C 1.221 177.482 176.600 -0.566 0.000 1.049 101 K CA 1.542 57.507 56.287 -0.537 0.000 0.932 101 K CB -0.268 31.727 32.500 -0.843 0.000 0.717 101 K HN 0.500 nan 8.250 nan 0.000 0.441 102 H N -0.279 118.649 119.070 -0.237 0.000 2.640 102 H HA 0.289 4.845 4.556 0.000 0.000 0.312 102 H C 1.140 176.294 175.328 -0.290 0.000 1.110 102 H CA 0.114 55.929 56.048 -0.387 0.000 1.098 102 H CB 0.101 29.499 29.762 -0.607 0.000 1.485 102 H HN 0.225 nan 8.280 nan 0.000 0.526 103 A N 1.894 124.604 122.820 -0.184 0.000 1.834 103 A HA -0.255 4.065 4.320 0.000 0.000 0.216 103 A C 2.240 179.669 177.584 -0.259 0.000 1.203 103 A CA 1.784 53.726 52.037 -0.158 0.000 0.621 103 A CB -0.127 18.782 19.000 -0.151 0.000 0.841 103 A HN 0.416 nan 8.150 nan 0.000 0.446 104 E N 0.705 120.724 120.200 -0.303 0.000 2.160 104 E HA -0.171 4.179 4.350 0.000 0.000 0.195 104 E C 1.630 177.903 176.600 -0.545 0.000 0.991 104 E CA 1.465 57.605 56.400 -0.434 0.000 0.810 104 E CB -0.444 29.096 29.700 -0.267 0.000 0.742 104 E HN 0.554 nan 8.360 nan 0.000 0.466 105 K N -0.205 119.974 120.400 -0.368 0.000 2.283 105 K HA -0.075 4.245 4.320 0.000 0.000 0.202 105 K C -0.172 176.441 176.600 0.022 0.000 1.048 105 K CA 1.033 57.160 56.287 -0.268 0.000 0.948 105 K CB -0.243 31.923 32.500 -0.558 0.000 0.742 105 K HN 0.450 nan 8.250 nan 0.000 0.458 106 H N -2.506 116.621 119.070 0.094 0.000 3.011 106 H HA -0.112 4.444 4.556 0.000 0.000 0.279 106 H C -1.044 174.528 175.328 0.407 0.000 1.286 106 H CA -0.087 56.065 56.048 0.174 0.000 1.135 106 H CB -1.698 28.228 29.762 0.273 0.000 1.309 106 H HN 0.136 nan 8.280 nan 0.000 0.393 107 W N 1.016 122.416 121.300 0.167 0.000 2.304 107 W HA 0.398 5.058 4.660 0.000 0.000 0.313 107 W C 0.296 176.955 176.519 0.233 0.000 1.323 107 W CA 0.036 57.512 57.345 0.219 0.000 1.223 107 W CB -0.270 29.267 29.460 0.128 0.000 1.237 107 W HN 0.063 nan 8.180 nan 0.000 0.535 108 F N 0.893 121.065 119.950 0.370 0.000 2.525 108 F HA 0.572 5.099 4.527 0.000 0.000 0.346 108 F C 0.105 176.106 175.800 0.336 0.000 1.072 108 F CA -1.218 57.002 58.000 0.366 0.000 1.033 108 F CB 0.742 39.931 39.000 0.315 0.000 1.324 108 F HN -0.301 nan 8.300 nan 0.000 0.491 109 V N 1.194 121.488 119.914 0.632 0.000 2.328 109 V HA 0.756 4.876 4.120 0.000 0.000 0.278 109 V C 0.068 176.415 176.094 0.421 0.000 1.021 109 V CA -0.340 62.177 62.300 0.362 0.000 0.838 109 V CB 0.541 32.426 31.823 0.103 0.000 0.999 109 V HN 0.847 nan 8.190 nan 0.000 0.447 110 G N 4.122 113.118 108.800 0.328 0.000 2.695 110 G HA2 0.792 4.752 3.960 0.000 0.000 0.290 110 G HA3 0.792 4.752 3.960 0.000 0.000 0.290 110 G C -1.757 173.275 174.900 0.220 0.000 1.410 110 G CA -0.731 44.572 45.100 0.339 0.000 0.844 110 G HN 0.521 nan 8.290 nan 0.000 0.478 111 L N 0.956 122.260 121.223 0.135 0.000 2.409 111 L HA 0.421 4.761 4.340 0.000 0.000 0.272 111 L C 0.329 177.178 176.870 -0.035 0.000 0.980 111 L CA -0.922 53.936 54.840 0.030 0.000 0.826 111 L CB 2.275 44.344 42.059 0.018 0.000 1.268 111 L HN 0.459 nan 8.230 nan 0.000 0.407 112 K N 1.000 121.369 120.400 -0.051 0.000 2.229 112 K HA 0.081 4.401 4.320 0.000 0.000 0.250 112 K C 1.132 177.726 176.600 -0.010 0.000 1.016 112 K CA 0.357 56.621 56.287 -0.038 0.000 0.866 112 K CB 0.339 32.816 32.500 -0.038 0.000 1.028 112 K HN 0.646 nan 8.250 nan 0.000 0.514 113 K N 1.307 121.729 120.400 0.037 0.000 2.504 113 K HA -0.082 4.238 4.320 0.000 0.000 0.195 113 K C 1.010 177.759 176.600 0.249 0.000 1.036 113 K CA 1.625 58.000 56.287 0.146 0.000 0.984 113 K CB -0.901 31.634 32.500 0.060 0.000 0.788 113 K HN 0.731 nan 8.250 nan 0.000 0.488 114 N N -1.373 117.381 118.700 0.090 0.000 2.270 114 N HA 0.180 4.920 4.740 0.000 0.000 0.198 114 N C 1.251 176.705 175.510 -0.093 0.000 1.117 114 N CA 0.759 53.853 53.050 0.073 0.000 0.845 114 N CB 0.477 38.977 38.487 0.021 0.000 0.980 114 N HN 0.476 nan 8.380 nan 0.000 0.486 115 G N 0.036 108.561 108.800 -0.459 0.000 2.268 115 G HA2 -0.327 3.633 3.960 0.000 0.000 0.240 115 G HA3 -0.327 3.633 3.960 0.000 0.000 0.240 115 G C 0.122 174.794 174.900 -0.380 0.000 1.010 115 G CA 0.084 44.671 45.100 -0.856 0.000 0.618 115 G HN 0.568 nan 8.290 nan 0.000 0.516 116 R N 1.919 122.297 120.500 -0.203 0.000 2.537 116 R HA 0.425 4.765 4.340 0.000 0.000 0.280 116 R C 1.190 177.436 176.300 -0.089 0.000 1.058 116 R CA 0.542 56.573 56.100 -0.116 0.000 1.057 116 R CB 0.259 30.517 30.300 -0.070 0.000 0.973 116 R HN 0.543 nan 8.270 nan 0.000 0.438 117 S N 3.018 118.687 115.700 -0.051 0.000 2.569 117 S HA 0.064 4.534 4.470 0.000 0.000 0.274 117 S C 0.153 174.753 174.600 0.000 0.000 1.353 117 S CA -0.379 57.816 58.200 -0.009 0.000 1.023 117 S CB 1.108 64.315 63.200 0.011 0.000 0.876 117 S HN 0.559 nan 8.310 nan 0.000 0.540 118 K N 0.176 120.593 120.400 0.028 0.000 2.090 118 K HA 0.462 4.782 4.320 0.000 0.000 0.249 118 K C -0.531 176.067 176.600 -0.002 0.000 0.995 118 K CA -0.696 55.598 56.287 0.013 0.000 0.914 118 K CB 0.549 33.068 32.500 0.032 0.000 1.057 118 K HN 0.564 nan 8.250 nan 0.000 0.462 119 L N 1.726 122.922 121.223 -0.045 0.000 2.326 119 L HA 0.142 4.482 4.340 0.000 0.000 0.278 119 L C 1.525 178.286 176.870 -0.182 0.000 1.092 119 L CA 0.005 54.778 54.840 -0.112 0.000 0.810 119 L CB 1.382 43.364 42.059 -0.127 0.000 1.153 119 L HN 0.995 nan 8.230 nan 0.000 0.439 120 G N 3.754 112.372 108.800 -0.303 0.000 2.505 120 G HA2 -0.208 3.752 3.960 0.000 0.000 0.220 120 G HA3 -0.208 3.752 3.960 0.000 0.000 0.220 120 G C -1.012 173.477 174.900 -0.685 0.000 1.145 120 G CA 0.621 45.466 45.100 -0.426 0.000 0.761 120 G HN 0.543 nan 8.290 nan 0.000 0.571 121 P HA 0.001 nan 4.420 nan 0.000 0.225 121 P C 1.045 178.260 177.300 -0.141 0.000 1.148 121 P CA 0.876 63.694 63.100 -0.469 0.000 0.779 121 P CB 0.131 31.653 31.700 -0.296 0.000 0.780 122 R N -0.807 119.625 120.500 -0.114 0.000 2.700 122 R HA 0.193 4.533 4.340 0.000 0.000 0.377 122 R C 0.323 176.648 176.300 0.041 0.000 1.130 122 R CA 0.005 56.085 56.100 -0.033 0.000 1.055 122 R CB 0.045 30.322 30.300 -0.038 0.000 1.387 122 R HN 0.154 nan 8.270 nan 0.000 0.580 123 T N -0.908 113.709 114.554 0.104 0.000 2.929 123 T HA 0.430 4.780 4.350 0.000 0.000 0.284 123 T C -0.393 174.450 174.700 0.239 0.000 1.014 123 T CA -0.630 61.561 62.100 0.151 0.000 1.051 123 T CB 1.782 70.796 68.868 0.243 0.000 1.028 123 T HN 0.401 nan 8.240 nan 0.000 0.485 124 H N 0.799 119.738 119.070 -0.217 0.000 3.057 124 H HA 0.261 4.817 4.556 0.000 0.000 0.308 124 H C -1.378 173.780 175.328 -0.284 0.000 1.276 124 H CA -0.941 55.035 56.048 -0.120 0.000 1.325 124 H CB -0.080 29.706 29.762 0.040 0.000 1.963 124 H HN 0.513 nan 8.280 nan 0.000 0.524 125 F N 1.877 121.725 119.950 -0.170 0.000 2.625 125 F HA 0.122 4.649 4.527 0.000 0.000 0.292 125 F C 2.084 177.636 175.800 -0.412 0.000 1.035 125 F CA 3.645 61.504 58.000 -0.236 0.000 1.259 125 F CB -0.137 38.834 39.000 -0.048 0.000 0.976 125 F HN 1.059 nan 8.300 nan 0.000 0.652 126 G N 0.830 109.059 108.800 -0.952 0.000 2.609 126 G HA2 -0.322 3.638 3.960 0.000 0.000 0.235 126 G HA3 -0.322 3.638 3.960 0.000 0.000 0.235 126 G C 0.475 175.031 174.900 -0.573 0.000 1.177 126 G CA 0.369 45.119 45.100 -0.584 0.000 0.707 126 G HN 0.688 nan 8.290 nan 0.000 0.513 127 Q N 0.539 119.931 119.800 -0.680 0.000 2.395 127 Q HA 0.251 4.591 4.340 0.000 0.000 0.271 127 Q C 1.107 176.872 176.000 -0.393 0.000 1.026 127 Q CA 0.165 55.683 55.803 -0.475 0.000 0.900 127 Q CB 0.628 29.111 28.738 -0.425 0.000 1.266 127 Q HN 0.309 nan 8.270 nan 0.000 0.430 128 K N 1.238 121.464 120.400 -0.291 0.000 2.361 128 K HA -0.014 4.306 4.320 0.000 0.000 0.196 128 K C 1.689 178.133 176.600 -0.260 0.000 1.039 128 K CA 0.678 56.799 56.287 -0.277 0.000 1.001 128 K CB 0.110 32.474 32.500 -0.228 0.000 0.795 128 K HN 0.660 nan 8.250 nan 0.000 0.495 129 A N 1.914 124.606 122.820 -0.213 0.000 1.859 129 A HA -0.207 4.113 4.320 0.000 0.000 0.217 129 A C 1.875 179.345 177.584 -0.189 0.000 1.198 129 A CA 1.546 53.485 52.037 -0.163 0.000 0.629 129 A CB -0.631 18.314 19.000 -0.092 0.000 0.830 129 A HN 0.163 nan 8.150 nan 0.000 0.446 130 I N -0.614 119.847 120.570 -0.181 0.000 2.707 130 I HA -0.156 4.014 4.170 0.000 0.000 0.266 130 I C 0.053 176.161 176.117 -0.015 0.000 1.215 130 I CA 0.596 61.816 61.300 -0.134 0.000 1.442 130 I CB -0.873 36.842 38.000 -0.475 0.000 1.108 130 I HN 0.096 nan 8.210 nan 0.000 0.464 131 L N -0.370 120.733 121.223 -0.200 0.000 2.282 131 L HA 0.420 4.760 4.340 0.000 0.000 0.288 131 L C -0.504 176.206 176.870 -0.267 0.000 1.033 131 L CA -0.259 54.539 54.840 -0.071 0.000 0.807 131 L CB 0.682 42.643 42.059 -0.163 0.000 1.209 131 L HN -0.181 nan 8.230 nan 0.000 0.423 132 F N 3.793 123.991 119.950 0.413 0.000 2.577 132 F HA 0.691 5.218 4.527 0.000 0.000 0.318 132 F C -0.423 175.526 175.800 0.248 0.000 1.065 132 F CA -0.844 57.369 58.000 0.356 0.000 0.929 132 F CB 2.094 41.297 39.000 0.338 0.000 1.237 132 F HN 0.191 nan 8.300 nan 0.000 0.468 133 L N 4.946 126.294 121.223 0.208 0.000 2.446 133 L HA 0.669 5.009 4.340 0.000 0.000 0.268 133 L C -2.871 174.051 176.870 0.086 0.000 0.975 133 L CA -1.763 53.022 54.840 -0.092 0.000 0.848 133 L CB 1.759 43.380 42.059 -0.730 0.000 1.225 133 L HN 0.182 nan 8.230 nan 0.000 0.410 134 P HA 0.411 nan 4.420 nan 0.000 0.275 134 P C -1.117 176.234 177.300 0.084 0.000 1.228 134 P CA 0.026 63.209 63.100 0.138 0.000 0.786 134 P CB 0.896 32.675 31.700 0.132 0.000 0.927 135 L N 2.839 124.126 121.223 0.107 0.000 2.322 135 L HA 0.680 5.020 4.340 0.000 0.000 0.252 135 L C -2.570 174.327 176.870 0.045 0.000 1.055 135 L CA -2.485 52.397 54.840 0.070 0.000 0.849 135 L CB 2.331 44.459 42.059 0.116 0.000 1.446 135 L HN 0.138 nan 8.230 nan 0.000 0.416 136 P HA 0.000 nan 4.420 nan 0.000 0.216 136 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 136 P CB 0.000 31.695 31.700 -0.008 0.000 0.726