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 2z90_1_B DATA FIRST_RESID 2 DATA SEQUENCE SARRTESDIQ GFHATPEFGG NLQKVLVDLI ELSLQGKQAH WNVVGSNFRD DATA SEQUENCE LHLQLDELVD FAREGSDTIA ERMRALDAVP DGRSDTVAAT TTLPEFPAFE DATA SEQUENCE RSTADVVDLI TTRINATVDT IRRVHDAVDA EDPSTADLLH GLIDGLEKQA DATA SEQUENCE WLIRSENRKV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 A N 1.358 124.178 122.820 0.000 0.000 2.275 3 A HA 0.407 4.727 4.320 -0.000 0.000 0.212 3 A C 0.916 178.500 177.584 0.001 0.000 1.201 3 A CA -0.108 51.930 52.037 0.000 0.000 0.843 3 A CB -0.118 18.882 19.000 0.000 0.000 0.873 3 A HN 0.478 nan 8.150 nan 0.000 0.492 4 R N 0.922 121.423 120.500 0.001 0.000 2.489 4 R HA 0.207 4.547 4.340 -0.000 0.000 0.287 4 R C -0.405 175.896 176.300 0.002 0.000 1.053 4 R CA 0.005 56.106 56.100 0.001 0.000 1.036 4 R CB 0.458 30.759 30.300 0.001 0.000 0.966 4 R HN 0.356 nan 8.270 nan 0.000 0.432 5 R N 0.894 121.395 120.500 0.002 0.000 2.390 5 R HA 0.050 4.390 4.340 -0.000 0.000 0.291 5 R C 0.427 176.729 176.300 0.002 0.000 1.070 5 R CA 0.082 56.184 56.100 0.003 0.000 1.014 5 R CB 0.770 31.073 30.300 0.004 0.000 1.007 5 R HN 0.612 nan 8.270 nan 0.000 0.466 6 T N -0.291 114.264 114.554 0.002 0.000 3.218 6 T HA 0.141 4.491 4.350 -0.000 0.000 0.236 6 T C -0.066 174.635 174.700 0.001 0.000 1.005 6 T CA -0.711 61.390 62.100 0.001 0.000 1.055 6 T CB -0.436 68.432 68.868 0.001 0.000 1.136 6 T HN 0.671 nan 8.240 nan 0.000 0.577 7 E N -0.064 120.137 120.200 0.002 0.000 2.359 7 E HA 0.542 4.892 4.350 -0.000 0.000 0.266 7 E C 0.130 176.732 176.600 0.004 0.000 0.920 7 E CA -0.917 55.485 56.400 0.002 0.000 0.788 7 E CB 1.701 31.402 29.700 0.002 0.000 1.279 7 E HN 0.193 nan 8.360 nan 0.000 0.438 8 S N 0.316 116.019 115.700 0.004 0.000 2.527 8 S HA 0.038 4.508 4.470 -0.000 0.000 0.227 8 S C 0.139 174.743 174.600 0.007 0.000 1.059 8 S CA 0.144 58.347 58.200 0.004 0.000 0.919 8 S CB -0.208 62.994 63.200 0.003 0.000 0.805 8 S HN 0.621 nan 8.310 nan 0.000 0.500 9 D N 1.381 121.786 120.400 0.008 0.000 2.453 9 D HA 0.400 5.040 4.640 -0.000 0.000 0.238 9 D C -0.837 175.473 176.300 0.018 0.000 1.088 9 D CA -0.445 53.563 54.000 0.013 0.000 0.854 9 D CB 0.989 41.797 40.800 0.013 0.000 1.076 9 D HN 0.310 nan 8.370 nan 0.000 0.533 10 I N 1.678 122.260 120.570 0.021 0.000 2.312 10 I HA 0.125 4.295 4.170 -0.000 0.000 0.290 10 I C 0.594 176.736 176.117 0.042 0.000 1.008 10 I CA -0.569 60.748 61.300 0.028 0.000 1.226 10 I CB 1.544 39.557 38.000 0.022 0.000 1.371 10 I HN 0.214 nan 8.210 nan 0.000 0.468 11 Q N 3.360 123.199 119.800 0.065 0.000 2.260 11 Q HA 0.523 4.863 4.340 -0.000 0.000 0.238 11 Q C 0.201 176.280 176.000 0.132 0.000 0.948 11 Q CA -0.405 55.471 55.803 0.121 0.000 0.895 11 Q CB 1.900 30.748 28.738 0.185 0.000 1.218 11 Q HN 0.794 nan 8.270 nan 0.000 0.470 12 G N 0.302 109.184 108.800 0.137 0.000 2.642 12 G HA2 0.317 4.277 3.960 -0.000 0.000 0.291 12 G HA3 0.317 4.277 3.960 -0.000 0.000 0.291 12 G C -1.400 173.636 174.900 0.228 0.000 1.345 12 G CA -0.651 44.521 45.100 0.121 0.000 1.043 12 G HN 0.575 nan 8.290 nan 0.000 0.528 13 F N 0.996 120.968 119.950 0.036 0.000 2.543 13 F HA 0.340 4.867 4.527 -0.000 0.000 0.375 13 F C 0.055 175.868 175.800 0.021 0.000 1.075 13 F CA -0.309 57.726 58.000 0.058 0.000 1.225 13 F CB 0.279 39.251 39.000 -0.047 0.000 1.099 13 F HN 0.273 nan 8.300 nan 0.000 0.561 14 H N 4.478 123.165 119.070 -0.637 0.000 2.467 14 H HA 0.579 5.135 4.556 -0.000 0.000 0.326 14 H C -0.129 174.802 175.328 -0.661 0.000 1.094 14 H CA -0.695 55.078 56.048 -0.457 0.000 1.253 14 H CB 1.159 30.736 29.762 -0.308 0.000 1.439 14 H HN 0.724 nan 8.280 nan 0.000 0.479 15 A N 2.467 125.121 122.820 -0.276 0.000 2.363 15 A HA 0.423 4.743 4.320 -0.000 0.000 0.270 15 A C 0.612 178.136 177.584 -0.101 0.000 1.121 15 A CA -0.399 51.471 52.037 -0.278 0.000 0.800 15 A CB -0.167 18.811 19.000 -0.038 0.000 1.052 15 A HN 0.838 nan 8.150 nan 0.000 0.493 16 T N 0.722 115.237 114.554 -0.066 0.000 2.860 16 T HA 0.350 4.700 4.350 -0.000 0.000 0.299 16 T C -1.428 173.329 174.700 0.096 0.000 1.045 16 T CA -0.933 61.174 62.100 0.011 0.000 1.071 16 T CB 0.675 69.559 68.868 0.027 0.000 0.985 16 T HN 0.469 nan 8.240 nan 0.000 0.537 17 P HA -0.090 nan 4.420 nan 0.000 0.218 17 P C 0.967 178.314 177.300 0.079 0.000 1.148 17 P CA 1.141 64.279 63.100 0.063 0.000 0.822 17 P CB 0.168 31.889 31.700 0.034 0.000 0.784 18 E N -0.397 119.854 120.200 0.085 0.000 2.047 18 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 18 E C 1.879 178.545 176.600 0.109 0.000 0.987 18 E CA 0.875 57.322 56.400 0.079 0.000 0.799 18 E CB -1.313 28.432 29.700 0.075 0.000 0.752 18 E HN 0.217 nan 8.360 nan 0.000 0.449 19 F N 1.083 121.039 119.950 0.010 0.000 2.091 19 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 19 F C 2.169 177.976 175.800 0.011 0.000 1.103 19 F CA 2.031 60.042 58.000 0.018 0.000 1.228 19 F CB -0.652 38.370 39.000 0.037 0.000 0.984 19 F HN 0.077 nan 8.300 nan 0.000 0.477 20 G N -0.514 108.403 108.800 0.196 0.000 2.440 20 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 20 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 20 G C 1.897 176.773 174.900 -0.039 0.000 1.154 20 G CA 0.713 45.856 45.100 0.071 0.000 0.767 20 G HN 0.643 nan 8.290 nan 0.000 0.552 21 G N 0.812 109.601 108.800 -0.018 0.000 2.418 21 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 21 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 21 G C 1.748 176.604 174.900 -0.073 0.000 1.158 21 G CA 0.972 46.053 45.100 -0.032 0.000 0.771 21 G HN 0.395 nan 8.290 nan 0.000 0.545 22 N N 0.184 118.814 118.700 -0.117 0.000 2.188 22 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 22 N C 2.054 177.451 175.510 -0.189 0.000 1.018 22 N CA 0.653 53.616 53.050 -0.146 0.000 0.858 22 N CB -0.238 38.146 38.487 -0.172 0.000 0.989 22 N HN 0.150 nan 8.380 nan 0.000 0.426 23 L N 1.431 122.487 121.223 -0.278 0.000 2.141 23 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 23 L C 2.431 179.222 176.870 -0.131 0.000 1.094 23 L CA 1.243 55.938 54.840 -0.242 0.000 0.763 23 L CB -0.830 41.047 42.059 -0.304 0.000 0.908 23 L HN 0.097 nan 8.230 nan 0.000 0.437 24 Q N 0.133 119.873 119.800 -0.101 0.000 2.135 24 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 24 Q C 2.062 178.031 176.000 -0.052 0.000 0.981 24 Q CA 1.759 57.526 55.803 -0.060 0.000 0.856 24 Q CB -0.088 28.626 28.738 -0.041 0.000 0.902 24 Q HN 0.399 nan 8.270 nan 0.000 0.425 25 K N -0.949 119.417 120.400 -0.056 0.000 2.148 25 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 25 K C 1.981 178.557 176.600 -0.040 0.000 1.050 25 K CA 1.229 57.492 56.287 -0.040 0.000 0.942 25 K CB 0.036 32.514 32.500 -0.037 0.000 0.724 25 K HN 0.065 nan 8.250 nan 0.000 0.446 26 V N 1.585 121.466 119.914 -0.056 0.000 2.323 26 V HA -0.211 3.909 4.120 -0.000 0.000 0.244 26 V C 2.154 178.220 176.094 -0.047 0.000 1.041 26 V CA 1.257 63.527 62.300 -0.049 0.000 1.025 26 V CB -0.363 31.419 31.823 -0.068 0.000 0.656 26 V HN 0.234 nan 8.190 nan 0.000 0.451 27 L N 0.048 121.238 121.223 -0.055 0.000 1.990 27 L HA -0.153 4.187 4.340 -0.000 0.000 0.213 27 L C 2.392 179.238 176.870 -0.040 0.000 1.072 27 L CA 1.936 56.745 54.840 -0.051 0.000 0.755 27 L CB -0.689 41.340 42.059 -0.049 0.000 0.889 27 L HN 0.093 nan 8.230 nan 0.000 0.432 28 V N -0.055 119.839 119.914 -0.033 0.000 2.392 28 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 28 V C 2.176 178.257 176.094 -0.022 0.000 1.059 28 V CA 2.204 64.489 62.300 -0.025 0.000 1.051 28 V CB -0.622 31.189 31.823 -0.019 0.000 0.658 28 V HN 0.549 nan 8.190 nan 0.000 0.455 29 D N -0.647 119.741 120.400 -0.020 0.000 2.194 29 D HA -0.039 4.601 4.640 -0.000 0.000 0.204 29 D C 2.110 178.398 176.300 -0.019 0.000 0.964 29 D CA 0.819 54.811 54.000 -0.013 0.000 0.846 29 D CB -0.081 40.716 40.800 -0.005 0.000 0.962 29 D HN 0.349 nan 8.370 nan 0.000 0.490 30 L N 0.460 121.666 121.223 -0.028 0.000 2.046 30 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 30 L C 2.418 179.260 176.870 -0.047 0.000 1.077 30 L CA 0.784 55.602 54.840 -0.037 0.000 0.747 30 L CB -0.228 41.798 42.059 -0.056 0.000 0.896 30 L HN 0.022 nan 8.230 nan 0.000 0.432 31 I N -0.523 120.020 120.570 -0.045 0.000 2.252 31 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 31 I C 2.572 178.661 176.117 -0.047 0.000 1.102 31 I CA 0.992 62.264 61.300 -0.046 0.000 1.385 31 I CB -0.243 37.735 38.000 -0.037 0.000 1.064 31 I HN 0.256 nan 8.210 nan 0.000 0.414 32 E N 1.686 121.865 120.200 -0.035 0.000 2.051 32 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 32 E C 2.059 178.626 176.600 -0.055 0.000 0.991 32 E CA 1.421 57.801 56.400 -0.033 0.000 0.799 32 E CB -0.383 29.308 29.700 -0.014 0.000 0.748 32 E HN 0.285 nan 8.360 nan 0.000 0.449 33 L N 0.299 121.492 121.223 -0.049 0.000 2.079 33 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 33 L C 2.231 179.034 176.870 -0.111 0.000 1.081 33 L CA 2.046 56.847 54.840 -0.065 0.000 0.752 33 L CB -0.872 41.167 42.059 -0.033 0.000 0.896 33 L HN 0.089 nan 8.230 nan 0.000 0.433 34 S N -0.443 115.195 115.700 -0.102 0.000 2.353 34 S HA -0.189 4.281 4.470 -0.000 0.000 0.222 34 S C 1.909 176.399 174.600 -0.183 0.000 1.035 34 S CA 1.821 59.941 58.200 -0.133 0.000 1.025 34 S CB -0.531 62.606 63.200 -0.104 0.000 0.902 34 S HN 0.474 nan 8.310 nan 0.000 0.440 35 L N 1.256 122.393 121.223 -0.144 0.000 2.042 35 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 35 L C 2.781 179.504 176.870 -0.245 0.000 1.076 35 L CA 1.359 56.108 54.840 -0.152 0.000 0.749 35 L CB -0.574 41.441 42.059 -0.072 0.000 0.893 35 L HN 0.369 nan 8.230 nan 0.000 0.432 36 Q N -0.412 119.234 119.800 -0.258 0.000 2.119 36 Q HA -0.122 4.218 4.340 -0.000 0.000 0.201 36 Q C 2.349 177.984 176.000 -0.608 0.000 0.972 36 Q CA 1.282 56.814 55.803 -0.451 0.000 0.847 36 Q CB -0.331 28.212 28.738 -0.325 0.000 0.903 36 Q HN 0.622 nan 8.270 nan 0.000 0.433 37 G N 1.443 109.995 108.800 -0.412 0.000 2.418 37 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 37 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 37 G C 1.467 176.079 174.900 -0.479 0.000 1.158 37 G CA 0.581 45.450 45.100 -0.385 0.000 0.771 37 G HN 0.094 nan 8.290 nan 0.000 0.545 38 K N 0.208 120.251 120.400 -0.594 0.000 2.097 38 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 38 K C 2.464 178.352 176.600 -1.185 0.000 1.050 38 K CA 1.335 57.031 56.287 -0.986 0.000 0.938 38 K CB -0.430 31.415 32.500 -1.093 0.000 0.718 38 K HN 0.423 nan 8.250 nan 0.000 0.442 39 Q N 0.923 120.291 119.800 -0.720 0.000 2.084 39 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 39 Q C 1.833 177.731 176.000 -0.170 0.000 0.978 39 Q CA 1.960 57.598 55.803 -0.275 0.000 0.844 39 Q CB -0.250 28.340 28.738 -0.247 0.000 0.898 39 Q HN 0.272 nan 8.270 nan 0.000 0.426 40 A N -0.807 121.771 122.820 -0.404 0.000 1.929 40 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 40 A C 1.942 179.532 177.584 0.011 0.000 1.176 40 A CA 1.563 53.532 52.037 -0.113 0.000 0.628 40 A CB -1.008 17.879 19.000 -0.188 0.000 0.816 40 A HN 0.693 nan 8.150 nan 0.000 0.444 41 H N -1.805 117.112 119.070 -0.255 0.000 2.422 41 H HA -0.187 4.369 4.556 -0.000 0.000 0.298 41 H C 1.659 177.067 175.328 0.132 0.000 1.098 41 H CA 2.280 58.197 56.048 -0.218 0.000 1.315 41 H CB -0.108 29.341 29.762 -0.521 0.000 1.382 41 H HN 0.634 nan 8.280 nan 0.000 0.523 42 W N 0.123 121.502 121.300 0.131 0.000 2.526 42 W HA 0.089 4.749 4.660 -0.000 0.000 0.294 42 W C 1.458 178.067 176.519 0.150 0.000 1.181 42 W CA 0.329 57.749 57.345 0.124 0.000 1.373 42 W CB -0.654 28.882 29.460 0.125 0.000 1.112 42 W HN 0.269 nan 8.180 nan 0.000 0.545 43 N N 0.138 119.079 118.700 0.401 0.000 2.353 43 N HA -0.014 4.726 4.740 -0.000 0.000 0.185 43 N C 0.614 176.297 175.510 0.289 0.000 1.098 43 N CA 0.119 53.360 53.050 0.319 0.000 0.872 43 N CB -0.010 38.670 38.487 0.323 0.000 0.970 43 N HN -0.208 nan 8.380 nan 0.000 0.467 44 V N 1.124 121.213 119.914 0.291 0.000 2.928 44 V HA 0.062 4.181 4.120 -0.000 0.000 0.307 44 V C 0.016 176.322 176.094 0.354 0.000 1.105 44 V CA 0.400 62.862 62.300 0.270 0.000 1.223 44 V CB 0.781 32.715 31.823 0.185 0.000 0.930 44 V HN -0.095 nan 8.190 nan 0.000 0.499 45 V N 5.327 125.413 119.914 0.286 0.000 3.098 45 V HA 0.865 4.985 4.120 -0.000 0.000 0.294 45 V C 0.099 176.298 176.094 0.176 0.000 1.351 45 V CA 0.534 62.979 62.300 0.240 0.000 0.999 45 V CB 1.698 33.596 31.823 0.125 0.000 1.104 45 V HN 1.693 nan 8.190 nan 0.000 0.438 46 G N 3.126 112.011 108.800 0.143 0.000 2.352 46 G HA2 0.036 3.996 3.960 -0.000 0.000 0.324 46 G HA3 0.036 3.996 3.960 -0.000 0.000 0.324 46 G C -0.325 174.648 174.900 0.122 0.000 1.249 46 G CA -0.266 44.894 45.100 0.100 0.000 1.053 46 G HN 1.210 nan 8.290 nan 0.000 0.492 47 S N 0.783 116.533 115.700 0.083 0.000 2.546 47 S HA 0.334 4.804 4.470 -0.000 0.000 0.290 47 S C 1.017 175.669 174.600 0.087 0.000 1.290 47 S CA 1.145 59.389 58.200 0.073 0.000 1.069 47 S CB 0.588 63.816 63.200 0.046 0.000 0.846 47 S HN 1.941 nan 8.310 nan 0.000 0.495 48 N N 0.719 119.471 118.700 0.088 0.000 2.740 48 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 48 N C 0.135 175.694 175.510 0.082 0.000 1.062 48 N CA 0.715 53.806 53.050 0.069 0.000 0.704 48 N CB -1.675 36.828 38.487 0.026 0.000 0.968 48 N HN 0.614 nan 8.380 nan 0.000 0.547 49 F N 0.906 120.863 119.950 0.011 0.000 2.043 49 F HA -0.144 4.383 4.527 -0.000 0.000 0.297 49 F C 2.409 178.233 175.800 0.039 0.000 1.121 49 F CA 2.475 60.485 58.000 0.016 0.000 1.199 49 F CB -0.510 38.482 39.000 -0.013 0.000 0.968 49 F HN 0.305 nan 8.300 nan 0.000 0.478 50 R N 0.513 120.923 120.500 -0.150 0.000 2.115 50 R HA -0.239 4.101 4.340 -0.000 0.000 0.239 50 R C 2.169 178.363 176.300 -0.176 0.000 1.133 50 R CA 2.381 58.356 56.100 -0.208 0.000 0.935 50 R CB -0.855 29.484 30.300 0.065 0.000 0.853 50 R HN 0.360 nan 8.270 nan 0.000 0.433 51 D N 0.108 120.450 120.400 -0.096 0.000 2.106 51 D HA -0.195 4.445 4.640 -0.000 0.000 0.191 51 D C 1.896 178.127 176.300 -0.115 0.000 0.997 51 D CA 1.078 55.027 54.000 -0.085 0.000 0.834 51 D CB -0.185 40.575 40.800 -0.066 0.000 0.956 51 D HN 0.148 nan 8.370 nan 0.000 0.448 52 L N 0.584 121.727 121.223 -0.134 0.000 2.012 52 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 52 L C 2.380 179.166 176.870 -0.140 0.000 1.073 52 L CA 1.671 56.438 54.840 -0.122 0.000 0.748 52 L CB -1.491 40.513 42.059 -0.091 0.000 0.891 52 L HN 0.225 nan 8.230 nan 0.000 0.431 53 H N -0.648 118.185 119.070 -0.396 0.000 2.390 53 H HA -0.172 4.384 4.556 -0.000 0.000 0.298 53 H C 2.152 177.444 175.328 -0.061 0.000 1.106 53 H CA 1.904 57.715 56.048 -0.396 0.000 1.297 53 H CB 0.056 29.274 29.762 -0.908 0.000 1.375 53 H HN 0.298 nan 8.280 nan 0.000 0.509 54 L N -0.738 120.416 121.223 -0.115 0.000 2.162 54 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 54 L C 2.532 179.333 176.870 -0.114 0.000 1.086 54 L CA 0.971 55.755 54.840 -0.094 0.000 0.778 54 L CB -0.338 41.696 42.059 -0.041 0.000 0.928 54 L HN 0.262 nan 8.230 nan 0.000 0.446 55 Q N 0.727 120.460 119.800 -0.112 0.000 2.119 55 Q HA -0.138 4.202 4.340 -0.000 0.000 0.201 55 Q C 2.148 178.071 176.000 -0.129 0.000 0.972 55 Q CA 1.593 57.325 55.803 -0.118 0.000 0.847 55 Q CB -0.260 28.406 28.738 -0.120 0.000 0.903 55 Q HN 0.434 nan 8.270 nan 0.000 0.433 56 L N 0.053 121.198 121.223 -0.129 0.000 2.083 56 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 56 L C 1.856 178.576 176.870 -0.249 0.000 1.083 56 L CA 1.256 56.003 54.840 -0.154 0.000 0.752 56 L CB -0.414 41.577 42.059 -0.113 0.000 0.899 56 L HN 0.209 nan 8.230 nan 0.000 0.433 57 D N 0.032 120.239 120.400 -0.322 0.000 2.117 57 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 57 D C 2.161 178.320 176.300 -0.236 0.000 0.982 57 D CA 0.983 54.721 54.000 -0.437 0.000 0.828 57 D CB 0.120 40.633 40.800 -0.478 0.000 0.967 57 D HN 0.299 nan 8.370 nan 0.000 0.464 58 E N -0.267 119.837 120.200 -0.160 0.000 2.110 58 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 58 E C 2.045 178.612 176.600 -0.055 0.000 0.988 58 E CA 0.379 56.724 56.400 -0.092 0.000 0.804 58 E CB -0.061 29.589 29.700 -0.084 0.000 0.745 58 E HN 0.168 nan 8.360 nan 0.000 0.458 59 L N 0.611 121.784 121.223 -0.083 0.000 2.046 59 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 59 L C 2.131 178.989 176.870 -0.020 0.000 1.077 59 L CA 1.405 56.221 54.840 -0.040 0.000 0.747 59 L CB -0.274 41.739 42.059 -0.077 0.000 0.896 59 L HN -0.077 nan 8.230 nan 0.000 0.432 60 V N 0.045 119.891 119.914 -0.112 0.000 2.358 60 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 60 V C 2.293 178.337 176.094 -0.083 0.000 1.047 60 V CA 1.804 64.024 62.300 -0.133 0.000 1.035 60 V CB -0.859 30.820 31.823 -0.241 0.000 0.658 60 V HN 0.458 nan 8.190 nan 0.000 0.452 61 D N -0.198 120.162 120.400 -0.067 0.000 2.104 61 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 61 D C 1.932 178.238 176.300 0.011 0.000 0.994 61 D CA 1.470 55.449 54.000 -0.035 0.000 0.830 61 D CB -0.359 40.428 40.800 -0.022 0.000 0.959 61 D HN 0.447 nan 8.370 nan 0.000 0.452 62 F N 1.643 121.549 119.950 -0.074 0.000 2.171 62 F HA -0.147 4.380 4.527 -0.000 0.000 0.300 62 F C 2.231 178.001 175.800 -0.051 0.000 1.090 62 F CA 1.408 59.377 58.000 -0.052 0.000 1.293 62 F CB -0.181 38.792 39.000 -0.044 0.000 1.013 62 F HN -0.073 nan 8.300 nan 0.000 0.486 63 A N 0.381 123.199 122.820 -0.004 0.000 1.873 63 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 63 A C 2.332 179.831 177.584 -0.141 0.000 1.186 63 A CA 1.578 53.566 52.037 -0.082 0.000 0.616 63 A CB -0.679 18.303 19.000 -0.029 0.000 0.823 63 A HN 0.408 nan 8.150 nan 0.000 0.442 64 R N -0.352 120.079 120.500 -0.115 0.000 2.081 64 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 64 R C 2.167 178.388 176.300 -0.131 0.000 1.131 64 R CA 1.701 57.736 56.100 -0.107 0.000 0.960 64 R CB -0.320 29.927 30.300 -0.087 0.000 0.856 64 R HN 0.677 nan 8.270 nan 0.000 0.436 65 E N -0.623 119.479 120.200 -0.164 0.000 2.110 65 E HA -0.138 4.211 4.350 -0.000 0.000 0.193 65 E C 2.050 178.507 176.600 -0.238 0.000 0.988 65 E CA 1.098 57.388 56.400 -0.183 0.000 0.804 65 E CB -0.149 29.435 29.700 -0.194 0.000 0.745 65 E HN 0.500 nan 8.360 nan 0.000 0.458 66 G N 1.063 109.654 108.800 -0.348 0.000 2.402 66 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.216 66 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.216 66 G C 1.744 176.535 174.900 -0.182 0.000 1.162 66 G CA 1.156 46.061 45.100 -0.326 0.000 0.777 66 G HN 0.391 nan 8.290 nan 0.000 0.539 67 S N 0.660 116.272 115.700 -0.147 0.000 2.382 67 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 67 S C 1.853 176.403 174.600 -0.084 0.000 1.027 67 S CA 1.771 59.912 58.200 -0.099 0.000 0.991 67 S CB -0.360 62.791 63.200 -0.081 0.000 0.823 67 S HN 0.370 nan 8.310 nan 0.000 0.469 68 D N 1.141 121.488 120.400 -0.088 0.000 2.178 68 D HA -0.036 4.604 4.640 -0.000 0.000 0.202 68 D C 1.854 178.115 176.300 -0.065 0.000 0.974 68 D CA 1.504 55.464 54.000 -0.067 0.000 0.841 68 D CB -0.345 40.416 40.800 -0.065 0.000 0.953 68 D HN 0.420 nan 8.370 nan 0.000 0.478 69 T N 0.171 114.674 114.554 -0.085 0.000 2.770 69 T HA -0.058 4.292 4.350 -0.000 0.000 0.263 69 T C 1.803 176.468 174.700 -0.058 0.000 1.039 69 T CA 0.505 62.561 62.100 -0.074 0.000 1.142 69 T CB 0.007 68.815 68.868 -0.099 0.000 0.868 69 T HN 0.139 nan 8.240 nan 0.000 0.435 70 I N 1.673 122.202 120.570 -0.069 0.000 2.252 70 I HA -0.059 4.111 4.170 -0.000 0.000 0.245 70 I C 2.897 178.989 176.117 -0.042 0.000 1.102 70 I CA 0.984 62.248 61.300 -0.060 0.000 1.385 70 I CB -1.577 36.377 38.000 -0.076 0.000 1.064 70 I HN 0.168 nan 8.210 nan 0.000 0.414 71 A N 0.554 123.349 122.820 -0.042 0.000 1.902 71 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 71 A C 2.219 179.795 177.584 -0.013 0.000 1.181 71 A CA 1.549 53.570 52.037 -0.028 0.000 0.623 71 A CB -0.578 18.403 19.000 -0.031 0.000 0.818 71 A HN 0.489 nan 8.150 nan 0.000 0.443 72 E N -1.189 119.001 120.200 -0.017 0.000 2.216 72 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 72 E C 2.187 178.792 176.600 0.008 0.000 0.988 72 E CA 0.749 57.145 56.400 -0.008 0.000 0.834 72 E CB -0.060 29.631 29.700 -0.016 0.000 0.772 72 E HN 0.436 nan 8.360 nan 0.000 0.479 73 R N 1.142 121.650 120.500 0.013 0.000 2.115 73 R HA -0.045 4.295 4.340 -0.000 0.000 0.230 73 R C 1.908 178.265 176.300 0.095 0.000 1.111 73 R CA 1.382 57.510 56.100 0.047 0.000 0.976 73 R CB -0.221 30.106 30.300 0.045 0.000 0.870 73 R HN 0.145 nan 8.270 nan 0.000 0.445 74 M N -0.258 119.386 119.600 0.073 0.000 2.132 74 M HA -0.083 4.397 4.480 -0.000 0.000 0.263 74 M C 2.038 178.382 176.300 0.072 0.000 1.065 74 M CA 1.380 56.741 55.300 0.101 0.000 1.122 74 M CB -0.142 32.486 32.600 0.046 0.000 1.365 74 M HN -0.028 nan 8.290 nan 0.000 0.411 75 R N 0.491 121.012 120.500 0.035 0.000 2.075 75 R HA -0.007 4.333 4.340 -0.000 0.000 0.232 75 R C 2.310 178.615 176.300 0.008 0.000 1.126 75 R CA 1.646 57.755 56.100 0.015 0.000 0.963 75 R CB -1.318 28.983 30.300 0.003 0.000 0.858 75 R HN 0.412 nan 8.270 nan 0.000 0.435 76 A N 0.981 123.812 122.820 0.017 0.000 1.917 76 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 76 A C 1.659 179.243 177.584 0.000 0.000 1.182 76 A CA 1.385 53.427 52.037 0.009 0.000 0.633 76 A CB -0.360 18.652 19.000 0.021 0.000 0.819 76 A HN 0.149 nan 8.150 nan 0.000 0.448 77 L N -0.202 121.042 121.223 0.035 0.000 2.688 77 L HA 0.166 4.506 4.340 -0.000 0.000 0.234 77 L C 0.054 176.900 176.870 -0.040 0.000 1.192 77 L CA 0.423 55.270 54.840 0.011 0.000 0.984 77 L CB -0.728 41.379 42.059 0.080 0.000 1.232 77 L HN 0.373 nan 8.230 nan 0.000 0.465 78 D N -0.660 119.715 120.400 -0.042 0.000 2.945 78 D HA -0.189 4.451 4.640 -0.000 0.000 0.225 78 D C 0.551 176.851 176.300 0.000 0.000 1.158 78 D CA 1.029 55.002 54.000 -0.045 0.000 0.805 78 D CB -0.406 40.329 40.800 -0.108 0.000 1.098 78 D HN 0.401 nan 8.370 nan 0.000 0.426 79 A N -0.675 122.168 122.820 0.038 0.000 2.252 79 A HA 0.682 5.002 4.320 -0.000 0.000 0.305 79 A C 0.212 177.815 177.584 0.031 0.000 1.097 79 A CA -0.362 51.709 52.037 0.056 0.000 0.849 79 A CB 1.525 20.591 19.000 0.110 0.000 1.142 79 A HN 0.112 nan 8.150 nan 0.000 0.499 80 V N 3.072 123.000 119.914 0.023 0.000 2.376 80 V HA 0.379 4.499 4.120 -0.000 0.000 0.287 80 V C -2.077 174.021 176.094 0.006 0.000 1.015 80 V CA -1.056 61.251 62.300 0.011 0.000 0.834 80 V CB 1.137 32.965 31.823 0.007 0.000 1.001 80 V HN 0.927 nan 8.190 nan 0.000 0.428 81 P HA 0.371 nan 4.420 nan 0.000 0.274 81 P C -1.241 176.054 177.300 -0.008 0.000 1.246 81 P CA -0.150 62.945 63.100 -0.008 0.000 0.795 81 P CB 1.419 33.112 31.700 -0.013 0.000 1.006 82 D N 0.001 120.394 120.400 -0.012 0.000 2.476 82 D HA 0.365 5.005 4.640 -0.000 0.000 0.251 82 D C 0.313 176.606 176.300 -0.013 0.000 1.291 82 D CA -0.497 53.497 54.000 -0.010 0.000 0.939 82 D CB 0.661 41.457 40.800 -0.007 0.000 1.221 82 D HN 0.477 nan 8.370 nan 0.000 0.567 83 G N 2.971 111.763 108.800 -0.013 0.000 3.651 83 G HA2 0.110 4.070 3.960 -0.000 0.000 0.279 83 G HA3 0.110 4.070 3.960 -0.000 0.000 0.279 83 G C 0.512 175.406 174.900 -0.010 0.000 1.024 83 G CA -0.401 44.691 45.100 -0.015 0.000 0.813 83 G HN 0.258 nan 8.290 nan 0.000 0.518 84 R N 0.826 121.322 120.500 -0.006 0.000 2.643 84 R HA 0.219 4.559 4.340 -0.000 0.000 0.270 84 R C 1.983 178.282 176.300 -0.001 0.000 1.061 84 R CA 0.478 56.577 56.100 -0.002 0.000 1.107 84 R CB 0.955 31.255 30.300 -0.001 0.000 0.999 84 R HN 0.292 nan 8.270 nan 0.000 0.460 85 S N 1.691 117.392 115.700 0.003 0.000 2.372 85 S HA -0.281 4.189 4.470 -0.000 0.000 0.227 85 S C 0.995 175.598 174.600 0.006 0.000 1.044 85 S CA 2.086 60.289 58.200 0.006 0.000 1.050 85 S CB -0.389 62.817 63.200 0.011 0.000 0.901 85 S HN 0.676 nan 8.310 nan 0.000 0.447 86 D N 1.456 121.860 120.400 0.006 0.000 2.084 86 D HA -0.032 4.608 4.640 -0.000 0.000 0.194 86 D C 2.195 178.497 176.300 0.004 0.000 0.990 86 D CA 1.812 55.815 54.000 0.006 0.000 0.826 86 D CB -0.799 40.004 40.800 0.005 0.000 0.971 86 D HN 0.456 nan 8.370 nan 0.000 0.453 87 T N 0.168 114.723 114.554 0.001 0.000 2.720 87 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 87 T C 2.175 176.874 174.700 -0.002 0.000 1.037 87 T CA 0.817 62.917 62.100 -0.001 0.000 1.144 87 T CB -0.445 68.422 68.868 -0.003 0.000 0.864 87 T HN -0.027 nan 8.240 nan 0.000 0.444 88 V N 1.668 121.580 119.914 -0.003 0.000 2.343 88 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 88 V C 2.878 178.973 176.094 0.001 0.000 1.051 88 V CA 1.752 64.049 62.300 -0.004 0.000 1.036 88 V CB -1.174 30.645 31.823 -0.006 0.000 0.654 88 V HN 0.546 nan 8.190 nan 0.000 0.451 89 A N -0.291 122.531 122.820 0.004 0.000 1.969 89 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 89 A C 2.279 179.868 177.584 0.008 0.000 1.169 89 A CA 1.734 53.776 52.037 0.008 0.000 0.635 89 A CB -0.525 18.482 19.000 0.011 0.000 0.810 89 A HN 0.570 nan 8.150 nan 0.000 0.445 90 A N -0.894 121.929 122.820 0.006 0.000 2.123 90 A HA 0.152 4.472 4.320 -0.000 0.000 0.214 90 A C 2.012 179.598 177.584 0.004 0.000 1.152 90 A CA 1.912 53.952 52.037 0.005 0.000 0.728 90 A CB -0.470 18.532 19.000 0.004 0.000 0.814 90 A HN 0.753 nan 8.150 nan 0.000 0.464 91 T N -5.091 109.464 114.554 0.002 0.000 3.016 91 T HA 0.164 4.514 4.350 -0.000 0.000 0.271 91 T C 0.766 175.466 174.700 -0.000 0.000 0.968 91 T CA 0.662 62.762 62.100 0.000 0.000 0.891 91 T CB -0.508 68.358 68.868 -0.003 0.000 1.149 91 T HN 0.166 nan 8.240 nan 0.000 0.524 92 T N 2.759 117.314 114.554 0.001 0.000 2.932 92 T HA 0.234 4.584 4.350 -0.000 0.000 0.312 92 T C 1.516 176.220 174.700 0.006 0.000 1.071 92 T CA 0.893 62.994 62.100 0.002 0.000 1.128 92 T CB 0.906 69.776 68.868 0.004 0.000 0.984 92 T HN 0.515 nan 8.240 nan 0.000 0.549 93 T N 3.190 117.748 114.554 0.007 0.000 3.086 93 T HA 0.292 4.642 4.350 -0.000 0.000 0.250 93 T C 0.853 175.563 174.700 0.016 0.000 1.074 93 T CA -0.239 61.867 62.100 0.010 0.000 0.988 93 T CB -0.153 68.720 68.868 0.009 0.000 0.988 93 T HN 0.475 nan 8.240 nan 0.000 0.530 94 L N 2.153 123.387 121.223 0.019 0.000 2.397 94 L HA 0.388 4.728 4.340 -0.000 0.000 0.271 94 L C -2.177 174.714 176.870 0.035 0.000 1.148 94 L CA -2.113 52.744 54.840 0.028 0.000 0.825 94 L CB 0.045 42.123 42.059 0.031 0.000 1.117 94 L HN 0.015 nan 8.230 nan 0.000 0.456 95 P HA 0.042 nan 4.420 nan 0.000 0.269 95 P C -0.335 177.000 177.300 0.058 0.000 1.209 95 P CA -0.312 62.811 63.100 0.038 0.000 0.776 95 P CB 0.540 32.259 31.700 0.031 0.000 0.876 96 E N 1.629 121.856 120.200 0.045 0.000 2.436 96 E HA 0.029 4.379 4.350 -0.000 0.000 0.262 96 E C -1.021 175.634 176.600 0.092 0.000 1.063 96 E CA -0.257 56.181 56.400 0.063 0.000 0.944 96 E CB 0.239 29.956 29.700 0.029 0.000 0.950 96 E HN 0.248 nan 8.360 nan 0.000 0.444 97 F N 4.809 124.746 119.950 -0.022 0.000 2.404 97 F HA 0.369 4.896 4.527 -0.000 0.000 0.339 97 F C -1.772 174.004 175.800 -0.040 0.000 1.105 97 F CA -2.284 55.702 58.000 -0.023 0.000 1.087 97 F CB 0.729 39.717 39.000 -0.021 0.000 1.143 97 F HN 0.369 nan 8.300 nan 0.000 0.491 98 P HA -0.000 nan 4.420 nan 0.000 0.267 98 P C -0.445 176.703 177.300 -0.253 0.000 1.195 98 P CA 0.119 62.977 63.100 -0.404 0.000 0.773 98 P CB 0.774 32.195 31.700 -0.466 0.000 0.837 99 A N 1.094 123.692 122.820 -0.370 0.000 2.178 99 A HA 0.209 4.529 4.320 -0.000 0.000 0.211 99 A C 0.607 177.772 177.584 -0.698 0.000 1.157 99 A CA 0.559 52.245 52.037 -0.585 0.000 0.780 99 A CB -0.473 17.982 19.000 -0.908 0.000 0.828 99 A HN 0.461 nan 8.150 nan 0.000 0.476 100 F N -0.863 119.132 119.950 0.076 0.000 2.914 100 F HA 0.435 4.962 4.527 -0.000 0.000 0.379 100 F C 0.455 176.322 175.800 0.111 0.000 1.324 100 F CA -1.320 56.732 58.000 0.087 0.000 1.112 100 F CB -0.123 38.906 39.000 0.049 0.000 1.574 100 F HN -0.113 nan 8.300 nan 0.000 0.483 101 E N 1.582 121.982 120.200 0.333 0.000 2.384 101 E HA 0.272 4.622 4.350 -0.000 0.000 0.266 101 E C -0.745 175.964 176.600 0.182 0.000 1.012 101 E CA -0.219 56.314 56.400 0.221 0.000 0.901 101 E CB 0.550 30.343 29.700 0.156 0.000 0.967 101 E HN 0.150 nan 8.360 nan 0.000 0.435 102 R N 1.215 121.816 120.500 0.168 0.000 2.750 102 R HA 0.297 4.637 4.340 -0.000 0.000 0.281 102 R C -0.328 176.044 176.300 0.120 0.000 0.972 102 R CA -0.821 55.349 56.100 0.117 0.000 0.912 102 R CB 1.413 31.762 30.300 0.082 0.000 1.187 102 R HN 0.661 nan 8.270 nan 0.000 0.464 103 S N -0.524 115.228 115.700 0.087 0.000 2.589 103 S HA -0.004 4.466 4.470 -0.000 0.000 0.265 103 S C 1.408 176.065 174.600 0.094 0.000 1.342 103 S CA 0.204 58.455 58.200 0.085 0.000 1.005 103 S CB 0.605 63.840 63.200 0.058 0.000 0.909 103 S HN 0.677 nan 8.310 nan 0.000 0.555 104 T N -0.973 113.637 114.554 0.095 0.000 2.788 104 T HA -0.088 4.261 4.350 -0.000 0.000 0.268 104 T C 1.985 176.719 174.700 0.057 0.000 1.044 104 T CA 1.080 63.230 62.100 0.083 0.000 1.139 104 T CB -1.101 67.814 68.868 0.078 0.000 0.867 104 T HN 0.889 nan 8.240 nan 0.000 0.454 105 A N 2.492 125.340 122.820 0.047 0.000 1.877 105 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 105 A C 2.199 179.804 177.584 0.034 0.000 1.186 105 A CA 1.855 53.913 52.037 0.034 0.000 0.620 105 A CB -0.859 18.158 19.000 0.028 0.000 0.822 105 A HN 0.500 nan 8.150 nan 0.000 0.443 106 D N -0.270 120.151 120.400 0.036 0.000 2.117 106 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 106 D C 2.074 178.399 176.300 0.042 0.000 0.982 106 D CA 1.381 55.395 54.000 0.024 0.000 0.828 106 D CB -0.647 40.158 40.800 0.009 0.000 0.967 106 D HN 0.201 nan 8.370 nan 0.000 0.464 107 V N 0.891 120.853 119.914 0.080 0.000 2.332 107 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 107 V C 2.676 178.834 176.094 0.106 0.000 1.055 107 V CA 1.087 63.471 62.300 0.140 0.000 1.038 107 V CB -0.488 31.431 31.823 0.160 0.000 0.651 107 V HN 0.061 nan 8.190 nan 0.000 0.450 108 V N 0.197 120.148 119.914 0.062 0.000 2.287 108 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 108 V C 2.287 178.405 176.094 0.041 0.000 1.053 108 V CA 2.336 64.657 62.300 0.036 0.000 1.027 108 V CB -0.691 31.142 31.823 0.017 0.000 0.646 108 V HN 0.569 nan 8.190 nan 0.000 0.447 109 D N -0.135 120.289 120.400 0.040 0.000 2.117 109 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 109 D C 2.157 178.485 176.300 0.046 0.000 0.982 109 D CA 1.128 55.148 54.000 0.034 0.000 0.828 109 D CB -0.265 40.548 40.800 0.022 0.000 0.967 109 D HN 0.328 nan 8.370 nan 0.000 0.464 110 L N 0.542 121.801 121.223 0.060 0.000 2.017 110 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 110 L C 2.358 179.318 176.870 0.150 0.000 1.073 110 L CA 0.650 55.544 54.840 0.090 0.000 0.745 110 L CB -0.254 41.849 42.059 0.072 0.000 0.894 110 L HN 0.050 nan 8.230 nan 0.000 0.432 111 I N -0.537 120.127 120.570 0.158 0.000 2.252 111 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 111 I C 2.570 178.722 176.117 0.058 0.000 1.102 111 I CA 1.540 62.902 61.300 0.104 0.000 1.385 111 I CB -1.657 36.377 38.000 0.057 0.000 1.064 111 I HN 0.255 nan 8.210 nan 0.000 0.414 112 T N 0.873 115.456 114.554 0.048 0.000 2.699 112 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 112 T C 1.929 176.653 174.700 0.041 0.000 1.036 112 T CA 2.240 64.363 62.100 0.037 0.000 1.147 112 T CB -0.382 68.507 68.868 0.035 0.000 0.862 112 T HN 0.357 nan 8.240 nan 0.000 0.446 113 T N 1.497 116.078 114.554 0.046 0.000 2.708 113 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 113 T C 2.244 176.971 174.700 0.046 0.000 1.037 113 T CA 1.057 63.182 62.100 0.043 0.000 1.146 113 T CB -0.171 68.721 68.868 0.041 0.000 0.865 113 T HN 0.152 nan 8.240 nan 0.000 0.435 114 R N 0.873 121.408 120.500 0.059 0.000 2.083 114 R HA 0.088 4.428 4.340 -0.000 0.000 0.237 114 R C 2.329 178.651 176.300 0.037 0.000 1.137 114 R CA 1.155 57.287 56.100 0.054 0.000 0.951 114 R CB -0.995 29.344 30.300 0.064 0.000 0.851 114 R HN 0.447 nan 8.270 nan 0.000 0.434 115 I N 0.832 121.422 120.570 0.034 0.000 2.163 115 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 115 I C 1.597 177.735 176.117 0.036 0.000 1.085 115 I CA 1.306 62.625 61.300 0.033 0.000 1.347 115 I CB -0.403 37.613 38.000 0.028 0.000 1.044 115 I HN 0.189 nan 8.210 nan 0.000 0.408 116 N N 1.149 119.870 118.700 0.034 0.000 2.120 116 N HA -0.144 4.595 4.740 -0.000 0.000 0.188 116 N C 1.888 177.415 175.510 0.029 0.000 1.024 116 N CA 1.670 54.739 53.050 0.031 0.000 0.852 116 N CB -0.411 38.093 38.487 0.029 0.000 1.003 116 N HN 0.378 nan 8.380 nan 0.000 0.424 117 A N 0.266 123.103 122.820 0.029 0.000 1.930 117 A HA -0.087 4.232 4.320 -0.000 0.000 0.217 117 A C 2.342 179.941 177.584 0.025 0.000 1.175 117 A CA 1.781 53.833 52.037 0.025 0.000 0.627 117 A CB -0.863 18.153 19.000 0.027 0.000 0.815 117 A HN 0.294 nan 8.150 nan 0.000 0.443 118 T N -0.476 114.095 114.554 0.028 0.000 2.777 118 T HA -0.083 4.266 4.350 -0.000 0.000 0.266 118 T C 1.852 176.574 174.700 0.036 0.000 1.040 118 T CA 1.489 63.606 62.100 0.028 0.000 1.141 118 T CB -0.345 68.542 68.868 0.031 0.000 0.868 118 T HN 0.148 nan 8.240 nan 0.000 0.444 119 V N 1.639 121.579 119.914 0.043 0.000 2.515 119 V HA -0.164 3.956 4.120 -0.000 0.000 0.250 119 V C 2.286 178.403 176.094 0.039 0.000 1.058 119 V CA 1.680 64.009 62.300 0.049 0.000 1.064 119 V CB -0.627 31.224 31.823 0.046 0.000 0.675 119 V HN 0.439 nan 8.190 nan 0.000 0.461 120 D N -0.101 120.316 120.400 0.030 0.000 2.104 120 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 120 D C 2.267 178.582 176.300 0.025 0.000 0.994 120 D CA 1.928 55.943 54.000 0.024 0.000 0.830 120 D CB -0.106 40.705 40.800 0.020 0.000 0.959 120 D HN 0.360 nan 8.370 nan 0.000 0.452 121 T N -0.023 114.544 114.554 0.022 0.000 2.720 121 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 121 T C 2.012 176.725 174.700 0.022 0.000 1.037 121 T CA 0.887 62.997 62.100 0.016 0.000 1.144 121 T CB -0.241 68.632 68.868 0.008 0.000 0.864 121 T HN 0.201 nan 8.240 nan 0.000 0.444 122 I N 0.455 121.044 120.570 0.033 0.000 2.252 122 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 122 I C 2.790 178.961 176.117 0.089 0.000 1.102 122 I CA 1.301 62.631 61.300 0.050 0.000 1.385 122 I CB -0.365 37.674 38.000 0.064 0.000 1.064 122 I HN 0.114 nan 8.210 nan 0.000 0.414 123 R N 0.570 121.114 120.500 0.074 0.000 2.092 123 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 123 R C 2.454 178.800 176.300 0.077 0.000 1.119 123 R CA 1.083 57.225 56.100 0.069 0.000 0.970 123 R CB -0.202 30.110 30.300 0.020 0.000 0.864 123 R HN 0.359 nan 8.270 nan 0.000 0.440 124 R N -0.234 120.298 120.500 0.053 0.000 2.115 124 R HA -0.051 4.289 4.340 -0.000 0.000 0.230 124 R C 1.972 178.305 176.300 0.055 0.000 1.111 124 R CA 1.003 57.130 56.100 0.045 0.000 0.976 124 R CB -0.091 30.225 30.300 0.027 0.000 0.870 124 R HN 0.074 nan 8.270 nan 0.000 0.445 125 V N 0.568 120.514 119.914 0.053 0.000 3.506 125 V HA -0.118 4.002 4.120 -0.000 0.000 0.263 125 V C 2.132 178.258 176.094 0.053 0.000 1.203 125 V CA 0.641 62.958 62.300 0.028 0.000 1.133 125 V CB -0.445 31.366 31.823 -0.021 0.000 0.802 125 V HN 0.403 nan 8.190 nan 0.000 0.459 126 H N 1.470 120.544 119.070 0.008 0.000 2.261 126 H HA -0.244 4.312 4.556 -0.000 0.000 0.290 126 H C 1.959 177.311 175.328 0.039 0.000 1.081 126 H CA 2.673 58.738 56.048 0.028 0.000 1.196 126 H CB -0.159 29.642 29.762 0.065 0.000 1.350 126 H HN 0.390 nan 8.280 nan 0.000 0.498 127 D N 0.367 120.916 120.400 0.247 0.000 2.123 127 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 127 D C 2.291 178.627 176.300 0.060 0.000 0.992 127 D CA 1.448 55.545 54.000 0.163 0.000 0.833 127 D CB -0.677 40.224 40.800 0.169 0.000 0.954 127 D HN 0.520 nan 8.370 nan 0.000 0.455 128 A N 0.281 123.133 122.820 0.054 0.000 1.969 128 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 128 A C 2.460 180.086 177.584 0.071 0.000 1.169 128 A CA 0.999 53.069 52.037 0.055 0.000 0.635 128 A CB -0.516 18.510 19.000 0.044 0.000 0.810 128 A HN 0.159 nan 8.150 nan 0.000 0.445 129 V N 0.126 120.049 119.914 0.016 0.000 2.346 129 V HA -0.176 3.944 4.120 -0.000 0.000 0.244 129 V C 2.363 178.499 176.094 0.071 0.000 1.037 129 V CA 2.204 64.536 62.300 0.054 0.000 1.029 129 V CB -0.611 31.141 31.823 -0.118 0.000 0.663 129 V HN 0.605 nan 8.190 nan 0.000 0.454 130 D N 0.488 120.827 120.400 -0.101 0.000 2.149 130 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 130 D C 2.104 178.400 176.300 -0.007 0.000 0.990 130 D CA 1.590 55.522 54.000 -0.114 0.000 0.839 130 D CB -0.096 40.573 40.800 -0.218 0.000 0.948 130 D HN 0.375 nan 8.370 nan 0.000 0.460 131 A N 0.082 122.921 122.820 0.031 0.000 1.972 131 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 131 A C 2.160 179.783 177.584 0.066 0.000 1.169 131 A CA 1.820 53.888 52.037 0.050 0.000 0.635 131 A CB -0.475 18.561 19.000 0.060 0.000 0.810 131 A HN 0.397 nan 8.150 nan 0.000 0.446 132 E N -1.041 119.224 120.200 0.108 0.000 2.099 132 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 132 E C -0.512 176.126 176.600 0.062 0.000 0.962 132 E CA 0.659 57.137 56.400 0.130 0.000 0.826 132 E CB 0.265 30.077 29.700 0.187 0.000 0.788 132 E HN 0.411 nan 8.360 nan 0.000 0.461 133 D N -0.734 119.683 120.400 0.027 0.000 2.336 133 D HA 0.193 4.833 4.640 -0.000 0.000 0.248 133 D C -2.241 174.018 176.300 -0.070 0.000 1.326 133 D CA -1.888 52.029 54.000 -0.140 0.000 0.973 133 D CB 1.650 42.319 40.800 -0.219 0.000 1.255 133 D HN -0.143 nan 8.370 nan 0.000 0.558 134 P HA -0.125 nan 4.420 nan 0.000 0.216 134 P C 1.164 178.401 177.300 -0.105 0.000 1.150 134 P CA 0.803 63.849 63.100 -0.090 0.000 0.837 134 P CB 0.353 32.012 31.700 -0.068 0.000 0.786 135 S N -1.040 114.591 115.700 -0.116 0.000 2.370 135 S HA -0.146 4.323 4.470 -0.000 0.000 0.226 135 S C 1.883 176.436 174.600 -0.078 0.000 1.033 135 S CA 1.900 60.043 58.200 -0.096 0.000 1.011 135 S CB -1.475 61.656 63.200 -0.114 0.000 0.852 135 S HN 0.283 nan 8.310 nan 0.000 0.457 136 T N 2.212 116.743 114.554 -0.039 0.000 2.867 136 T HA 0.033 4.383 4.350 -0.000 0.000 0.268 136 T C 2.099 176.730 174.700 -0.114 0.000 1.057 136 T CA 1.038 63.142 62.100 0.007 0.000 1.136 136 T CB -0.410 68.594 68.868 0.226 0.000 0.874 136 T HN 0.467 nan 8.240 nan 0.000 0.466 137 A N 1.646 124.345 122.820 -0.201 0.000 2.019 137 A HA -0.129 4.190 4.320 -0.000 0.000 0.219 137 A C 2.030 179.175 177.584 -0.732 0.000 1.164 137 A CA 1.629 53.395 52.037 -0.453 0.000 0.644 137 A CB -0.569 18.145 19.000 -0.475 0.000 0.805 137 A HN 0.331 nan 8.150 nan 0.000 0.449 138 D N -0.133 120.024 120.400 -0.404 0.000 2.144 138 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 138 D C 1.890 178.124 176.300 -0.110 0.000 0.978 138 D CA 0.838 54.705 54.000 -0.222 0.000 0.833 138 D CB -0.160 40.614 40.800 -0.042 0.000 0.961 138 D HN 0.467 nan 8.370 nan 0.000 0.470 139 L N -0.050 121.110 121.223 -0.106 0.000 2.027 139 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 139 L C 2.404 179.258 176.870 -0.027 0.000 1.074 139 L CA 0.650 55.463 54.840 -0.045 0.000 0.745 139 L CB -0.451 41.579 42.059 -0.048 0.000 0.898 139 L HN 0.097 nan 8.230 nan 0.000 0.433 140 L N -0.826 120.349 121.223 -0.080 0.000 2.079 140 L HA -0.272 4.067 4.340 -0.000 0.000 0.210 140 L C 2.559 179.516 176.870 0.143 0.000 1.081 140 L CA 1.559 56.400 54.840 0.002 0.000 0.752 140 L CB -0.974 41.072 42.059 -0.022 0.000 0.896 140 L HN 0.391 nan 8.230 nan 0.000 0.433 141 H N -0.831 118.302 119.070 0.106 0.000 2.353 141 H HA -0.122 4.434 4.556 -0.000 0.000 0.300 141 H C 2.330 177.717 175.328 0.098 0.000 1.090 141 H CA 0.600 56.712 56.048 0.107 0.000 1.327 141 H CB -0.118 29.703 29.762 0.097 0.000 1.383 141 H HN 0.412 nan 8.280 nan 0.000 0.508 142 G N 0.767 109.700 108.800 0.222 0.000 2.402 142 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 142 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 142 G C 1.664 176.743 174.900 0.297 0.000 1.162 142 G CA 0.496 45.721 45.100 0.208 0.000 0.777 142 G HN 0.203 nan 8.290 nan 0.000 0.539 143 L N 0.092 121.457 121.223 0.236 0.000 2.017 143 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 143 L C 2.895 179.939 176.870 0.290 0.000 1.073 143 L CA 0.876 55.890 54.840 0.290 0.000 0.745 143 L CB -0.449 41.681 42.059 0.120 0.000 0.894 143 L HN 0.197 nan 8.230 nan 0.000 0.432 144 I N -0.060 120.626 120.570 0.193 0.000 2.163 144 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 144 I C 2.135 178.307 176.117 0.091 0.000 1.085 144 I CA 1.412 62.791 61.300 0.132 0.000 1.347 144 I CB -0.434 37.638 38.000 0.121 0.000 1.044 144 I HN 0.282 nan 8.210 nan 0.000 0.408 145 D N 0.888 121.345 120.400 0.094 0.000 2.097 145 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 145 D C 2.178 178.457 176.300 -0.036 0.000 0.984 145 D CA 1.545 55.564 54.000 0.032 0.000 0.826 145 D CB -0.604 40.221 40.800 0.042 0.000 0.973 145 D HN 0.366 nan 8.370 nan 0.000 0.460 146 G N 0.765 109.539 108.800 -0.042 0.000 2.433 146 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 146 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 146 G C 1.757 176.307 174.900 -0.584 0.000 1.186 146 G CA 0.425 45.170 45.100 -0.591 0.000 0.779 146 G HN 0.240 nan 8.290 nan 0.000 0.543 147 L N 0.193 121.336 121.223 -0.133 0.000 2.017 147 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 147 L C 2.942 179.795 176.870 -0.028 0.000 1.073 147 L CA 1.417 56.251 54.840 -0.011 0.000 0.745 147 L CB -0.489 41.657 42.059 0.146 0.000 0.894 147 L HN 0.319 nan 8.230 nan 0.000 0.432 148 E N 0.039 120.237 120.200 -0.003 0.000 2.150 148 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 148 E C 2.099 178.728 176.600 0.048 0.000 0.985 148 E CA 0.970 57.382 56.400 0.020 0.000 0.814 148 E CB -0.024 29.685 29.700 0.014 0.000 0.752 148 E HN 0.379 nan 8.360 nan 0.000 0.466 149 K N 1.157 121.564 120.400 0.011 0.000 2.026 149 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 149 K C 2.260 178.911 176.600 0.085 0.000 1.048 149 K CA 1.391 57.742 56.287 0.106 0.000 0.929 149 K CB 0.046 32.554 32.500 0.013 0.000 0.713 149 K HN -0.107 nan 8.250 nan 0.000 0.439 150 Q N 0.438 120.198 119.800 -0.066 0.000 2.135 150 Q HA -0.089 4.251 4.340 -0.000 0.000 0.204 150 Q C 1.783 177.762 176.000 -0.036 0.000 0.981 150 Q CA 1.973 57.720 55.803 -0.093 0.000 0.856 150 Q CB -0.352 28.306 28.738 -0.133 0.000 0.902 150 Q HN 0.468 nan 8.270 nan 0.000 0.425 151 A N -0.792 122.039 122.820 0.018 0.000 1.902 151 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 151 A C 1.838 179.477 177.584 0.092 0.000 1.181 151 A CA 1.431 53.495 52.037 0.045 0.000 0.623 151 A CB -1.206 17.829 19.000 0.059 0.000 0.818 151 A HN 0.717 nan 8.150 nan 0.000 0.443 152 W N 0.921 122.192 121.300 -0.048 0.000 2.354 152 W HA -0.136 4.524 4.660 0.000 0.000 0.315 152 W C 1.676 178.172 176.519 -0.039 0.000 1.206 152 W CA 1.761 59.081 57.345 -0.041 0.000 1.290 152 W CB -0.745 28.688 29.460 -0.046 0.000 1.152 152 W HN 0.228 nan 8.180 nan 0.000 0.489 153 L N 0.293 121.235 121.223 -0.469 0.000 2.079 153 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 153 L C 2.461 179.105 176.870 -0.376 0.000 1.081 153 L CA 1.637 56.077 54.840 -0.666 0.000 0.752 153 L CB -0.805 40.985 42.059 -0.449 0.000 0.896 153 L HN 0.054 nan 8.230 nan 0.000 0.433 154 I N -0.378 120.068 120.570 -0.207 0.000 2.339 154 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 154 I C 2.795 178.862 176.117 -0.083 0.000 1.096 154 I CA 0.797 62.022 61.300 -0.125 0.000 1.408 154 I CB -0.283 37.673 38.000 -0.074 0.000 1.092 154 I HN 0.246 nan 8.210 nan 0.000 0.423 155 R N 0.947 121.421 120.500 -0.043 0.000 2.120 155 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 155 R C 1.971 178.268 176.300 -0.005 0.000 1.123 155 R CA 1.720 57.821 56.100 0.001 0.000 0.975 155 R CB -0.761 29.568 30.300 0.049 0.000 0.866 155 R HN 0.091 nan 8.270 nan 0.000 0.446 156 S N 1.073 116.744 115.700 -0.049 0.000 2.419 156 S HA -0.179 4.291 4.470 -0.000 0.000 0.235 156 S C 1.588 176.164 174.600 -0.040 0.000 1.019 156 S CA 1.572 59.749 58.200 -0.038 0.000 0.982 156 S CB -0.228 62.887 63.200 -0.141 0.000 0.789 156 S HN 0.526 nan 8.310 nan 0.000 0.490 157 E N 2.305 122.470 120.200 -0.058 0.000 2.160 157 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 157 E C 1.131 177.723 176.600 -0.012 0.000 0.991 157 E CA 1.359 57.735 56.400 -0.039 0.000 0.810 157 E CB -0.181 29.495 29.700 -0.041 0.000 0.742 157 E HN 0.349 nan 8.360 nan 0.000 0.466 158 N N -0.016 118.682 118.700 -0.002 0.000 2.236 158 N HA 0.048 4.788 4.740 -0.000 0.000 0.196 158 N C -0.393 175.126 175.510 0.016 0.000 1.114 158 N CA -0.016 53.040 53.050 0.009 0.000 0.859 158 N CB 0.299 38.794 38.487 0.013 0.000 0.982 158 N HN -0.051 nan 8.380 nan 0.000 0.493 159 R N 1.242 121.754 120.500 0.021 0.000 2.522 159 R HA 0.119 4.459 4.340 -0.000 0.000 0.284 159 R C -0.101 176.213 176.300 0.024 0.000 1.032 159 R CA 0.266 56.384 56.100 0.030 0.000 1.049 159 R CB 0.184 30.512 30.300 0.048 0.000 0.956 159 R HN -0.081 nan 8.270 nan 0.000 0.422 160 K N 1.428 121.842 120.400 0.023 0.000 2.450 160 K HA 0.446 4.766 4.320 -0.000 0.000 0.257 160 K C -0.917 175.695 176.600 0.019 0.000 0.953 160 K CA -0.474 55.824 56.287 0.019 0.000 0.844 160 K CB 1.931 34.440 32.500 0.015 0.000 1.103 160 K HN 0.272 nan 8.250 nan 0.000 0.429 161 V N 0.000 119.926 119.914 0.019 0.000 2.409 161 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 161 V CA 0.000 62.311 62.300 0.018 0.000 1.235 161 V CB 0.000 31.837 31.823 0.022 0.000 1.184 161 V HN 0.000 nan 8.190 nan 0.000 0.556