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 2iy4_1_C DATA FIRST_RESID 6 DATA SEQUENCE SVDTKEFLNH QVANLNVFTV KIHQIHWYMR GHNFFTLHEK MDDLYSEFGE DATA SEQUENCE QMDEVAERLL AIGGSPFSTL KEFLENASVE EAPYTKPKTM DQLMEDLVGT DATA SEQUENCE LELLRDEYQQ GIELTDKEGD NVTNDMLIAF KASIDKHIWM FKAFLGKAPL DATA SEQUENCE E 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.605 174.600 0.008 0.000 1.055 6 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 6 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 7 V N 2.106 122.026 119.914 0.011 0.000 2.392 7 V HA -0.192 3.929 4.120 0.001 0.000 0.249 7 V C 2.376 178.491 176.094 0.034 0.000 1.059 7 V CA 2.319 64.630 62.300 0.019 0.000 1.051 7 V CB -0.665 31.169 31.823 0.018 0.000 0.658 7 V HN 0.481 nan 8.190 nan 0.000 0.455 8 D N 0.108 120.528 120.400 0.033 0.000 2.117 8 D HA -0.117 4.523 4.640 0.001 0.000 0.198 8 D C 2.325 178.680 176.300 0.091 0.000 0.982 8 D CA 1.894 55.926 54.000 0.054 0.000 0.828 8 D CB -0.229 40.587 40.800 0.026 0.000 0.967 8 D HN 0.430 nan 8.370 nan 0.000 0.464 9 T N 1.341 115.929 114.554 0.057 0.000 2.684 9 T HA -0.149 4.201 4.350 0.001 0.000 0.267 9 T C 1.944 176.720 174.700 0.126 0.000 1.036 9 T CA 1.146 63.294 62.100 0.081 0.000 1.148 9 T CB -0.062 68.820 68.868 0.023 0.000 0.863 9 T HN 0.161 nan 8.240 nan 0.000 0.436 10 K N 0.761 121.201 120.400 0.066 0.000 2.063 10 K HA -0.144 4.177 4.320 0.001 0.000 0.208 10 K C 2.447 179.069 176.600 0.038 0.000 1.048 10 K CA 1.512 57.820 56.287 0.035 0.000 0.928 10 K CB -0.121 32.381 32.500 0.004 0.000 0.713 10 K HN 0.457 nan 8.250 nan 0.000 0.442 11 E N -0.278 119.968 120.200 0.076 0.000 2.107 11 E HA -0.141 4.209 4.350 0.001 0.000 0.191 11 E C 1.767 178.460 176.600 0.155 0.000 0.982 11 E CA 0.655 57.111 56.400 0.093 0.000 0.809 11 E CB -0.063 29.696 29.700 0.099 0.000 0.756 11 E HN 0.221 nan 8.360 nan 0.000 0.459 12 F N 1.105 121.090 119.950 0.059 0.000 2.102 12 F HA -0.211 4.316 4.527 0.001 0.000 0.298 12 F C 1.856 177.726 175.800 0.116 0.000 1.105 12 F CA 0.921 58.978 58.000 0.094 0.000 1.239 12 F CB -0.053 38.976 39.000 0.049 0.000 0.991 12 F HN -0.026 nan 8.300 nan 0.000 0.474 13 L N 0.971 122.266 121.223 0.120 0.000 2.012 13 L HA -0.254 4.086 4.340 0.001 0.000 0.210 13 L C 2.236 179.071 176.870 -0.058 0.000 1.073 13 L CA 1.679 56.524 54.840 0.008 0.000 0.748 13 L CB -1.694 40.407 42.059 0.069 0.000 0.891 13 L HN 0.216 nan 8.230 nan 0.000 0.431 14 N N -1.527 117.143 118.700 -0.050 0.000 2.244 14 N HA -0.210 4.530 4.740 0.001 0.000 0.183 14 N C 1.996 177.601 175.510 0.158 0.000 1.016 14 N CA 0.924 53.902 53.050 -0.121 0.000 0.866 14 N CB -0.162 38.036 38.487 -0.481 0.000 0.980 14 N HN 0.490 nan 8.380 nan 0.000 0.430 15 H N -0.060 119.045 119.070 0.058 0.000 2.387 15 H HA -0.044 4.513 4.556 0.001 0.000 0.299 15 H C 1.056 176.363 175.328 -0.035 0.000 1.090 15 H CA 1.165 57.258 56.048 0.075 0.000 1.332 15 H CB 0.555 30.296 29.762 -0.035 0.000 1.386 15 H HN 0.233 nan 8.280 nan 0.000 0.516 16 Q N 0.346 120.024 119.800 -0.203 0.000 2.123 16 Q HA -0.063 4.277 4.340 0.001 0.000 0.199 16 Q C 2.747 178.687 176.000 -0.101 0.000 0.966 16 Q CA 0.645 56.335 55.803 -0.189 0.000 0.845 16 Q CB -0.527 28.081 28.738 -0.216 0.000 0.907 16 Q HN 0.336 nan 8.270 nan 0.000 0.439 17 V N 1.767 121.650 119.914 -0.051 0.000 2.250 17 V HA -0.338 3.782 4.120 0.001 0.000 0.250 17 V C 2.425 178.414 176.094 -0.176 0.000 1.060 17 V CA 2.114 64.380 62.300 -0.056 0.000 1.030 17 V CB -1.258 30.603 31.823 0.064 0.000 0.643 17 V HN 0.363 nan 8.190 nan 0.000 0.445 18 A N 0.240 123.061 122.820 0.002 0.000 1.865 18 A HA -0.280 4.040 4.320 0.001 0.000 0.217 18 A C 2.065 179.527 177.584 -0.203 0.000 1.191 18 A CA 2.307 54.328 52.037 -0.026 0.000 0.623 18 A CB -0.838 18.239 19.000 0.129 0.000 0.826 18 A HN 0.588 nan 8.150 nan 0.000 0.444 19 N N -0.262 118.299 118.700 -0.231 0.000 2.104 19 N HA -0.124 4.616 4.740 0.001 0.000 0.190 19 N C 1.394 176.819 175.510 -0.142 0.000 1.024 19 N CA 1.245 54.167 53.050 -0.213 0.000 0.853 19 N CB -0.420 37.921 38.487 -0.243 0.000 1.008 19 N HN 0.302 nan 8.380 nan 0.000 0.424 20 L N 1.368 122.508 121.223 -0.138 0.000 2.179 20 L HA 0.061 4.401 4.340 0.001 0.000 0.208 20 L C 1.744 178.509 176.870 -0.175 0.000 1.096 20 L CA 1.072 55.869 54.840 -0.071 0.000 0.779 20 L CB -1.076 40.952 42.059 -0.051 0.000 0.922 20 L HN 0.234 nan 8.230 nan 0.000 0.443 21 N N -0.602 117.889 118.700 -0.350 0.000 2.244 21 N HA -0.118 4.622 4.740 0.001 0.000 0.183 21 N C 1.802 177.201 175.510 -0.185 0.000 1.016 21 N CA 1.175 53.982 53.050 -0.406 0.000 0.866 21 N CB 0.301 38.202 38.487 -0.976 0.000 0.980 21 N HN 0.185 nan 8.380 nan 0.000 0.430 22 V N 0.965 120.807 119.914 -0.121 0.000 2.407 22 V HA -0.145 3.975 4.120 0.001 0.000 0.245 22 V C 2.009 178.108 176.094 0.008 0.000 1.041 22 V CA 0.962 63.246 62.300 -0.026 0.000 1.040 22 V CB -0.612 31.201 31.823 -0.017 0.000 0.671 22 V HN 0.144 nan 8.190 nan 0.000 0.455 23 F N 1.414 121.240 119.950 -0.207 0.000 2.134 23 F HA -0.194 4.333 4.527 0.001 0.000 0.299 23 F C 2.529 178.174 175.800 -0.258 0.000 1.097 23 F CA 2.239 60.082 58.000 -0.263 0.000 1.264 23 F CB -0.953 37.837 39.000 -0.351 0.000 1.001 23 F HN 0.100 nan 8.300 nan 0.000 0.479 24 T N -0.208 114.162 114.554 -0.306 0.000 2.746 24 T HA -0.128 4.222 4.350 0.001 0.000 0.267 24 T C 2.197 176.769 174.700 -0.214 0.000 1.039 24 T CA 1.651 63.507 62.100 -0.406 0.000 1.142 24 T CB -0.458 68.166 68.868 -0.405 0.000 0.866 24 T HN 0.094 nan 8.240 nan 0.000 0.444 25 V N 1.268 121.122 119.914 -0.100 0.000 2.548 25 V HA -0.062 4.058 4.120 0.001 0.000 0.249 25 V C 2.453 178.499 176.094 -0.080 0.000 1.055 25 V CA 1.524 63.809 62.300 -0.024 0.000 1.065 25 V CB -0.470 31.394 31.823 0.069 0.000 0.681 25 V HN 0.452 nan 8.190 nan 0.000 0.462 26 K N 0.284 120.631 120.400 -0.088 0.000 2.057 26 K HA -0.166 4.155 4.320 0.001 0.000 0.207 26 K C 2.079 178.564 176.600 -0.192 0.000 1.049 26 K CA 1.718 57.959 56.287 -0.076 0.000 0.931 26 K CB -0.232 32.272 32.500 0.007 0.000 0.714 26 K HN 0.425 nan 8.250 nan 0.000 0.440 27 I N 0.573 120.920 120.570 -0.373 0.000 2.286 27 I HA -0.286 3.884 4.170 0.001 0.000 0.248 27 I C 2.304 178.182 176.117 -0.398 0.000 1.115 27 I CA 1.027 62.058 61.300 -0.447 0.000 1.392 27 I CB -0.372 37.256 38.000 -0.619 0.000 1.065 27 I HN 0.266 nan 8.210 nan 0.000 0.418 28 H N 0.429 119.166 119.070 -0.555 0.000 2.321 28 H HA -0.204 4.353 4.556 0.001 0.000 0.300 28 H C 2.138 176.867 175.328 -0.999 0.000 1.087 28 H CA 1.636 57.041 56.048 -1.072 0.000 1.319 28 H CB -0.434 28.450 29.762 -1.464 0.000 1.379 28 H HN 0.417 nan 8.280 nan 0.000 0.501 29 Q N 0.482 120.088 119.800 -0.323 0.000 2.062 29 Q HA -0.161 4.179 4.340 0.001 0.000 0.209 29 Q C 2.284 178.359 176.000 0.124 0.000 0.996 29 Q CA 2.124 57.982 55.803 0.092 0.000 0.859 29 Q CB -0.215 28.629 28.738 0.176 0.000 0.920 29 Q HN 0.443 nan 8.270 nan 0.000 0.415 30 I N -0.198 120.374 120.570 0.002 0.000 2.226 30 I HA -0.276 3.894 4.170 0.001 0.000 0.245 30 I C 2.468 178.596 176.117 0.018 0.000 1.100 30 I CA 1.495 62.807 61.300 0.020 0.000 1.374 30 I CB -0.454 37.513 38.000 -0.054 0.000 1.057 30 I HN 0.392 nan 8.210 nan 0.000 0.413 31 H N 0.212 119.157 119.070 -0.208 0.000 2.353 31 H HA -0.218 4.339 4.556 0.001 0.000 0.300 31 H C 1.860 177.213 175.328 0.041 0.000 1.090 31 H CA 1.957 57.872 56.048 -0.222 0.000 1.327 31 H CB -0.023 29.464 29.762 -0.457 0.000 1.383 31 H HN 0.276 nan 8.280 nan 0.000 0.508 32 W N -0.600 120.635 121.300 -0.107 0.000 2.481 32 W HA -0.019 4.642 4.660 0.000 0.000 0.293 32 W C 1.526 177.834 176.519 -0.353 0.000 1.201 32 W CA 0.618 57.783 57.345 -0.301 0.000 1.328 32 W CB -1.113 28.078 29.460 -0.449 0.000 1.112 32 W HN 0.274 nan 8.180 nan 0.000 0.546 33 Y N 0.283 120.593 120.300 0.016 0.000 2.500 33 Y HA 0.095 4.646 4.550 0.001 0.000 0.270 33 Y C 1.551 177.381 175.900 -0.117 0.000 1.134 33 Y CA -0.054 57.896 58.100 -0.251 0.000 1.293 33 Y CB -0.716 37.206 38.460 -0.897 0.000 1.063 33 Y HN -0.224 nan 8.280 nan 0.000 0.534 34 M N 0.682 120.378 119.600 0.161 0.000 2.250 34 M HA 0.273 4.754 4.480 0.001 0.000 0.337 34 M C -0.501 175.950 176.300 0.252 0.000 1.161 34 M CA 0.940 56.360 55.300 0.201 0.000 1.088 34 M CB 0.701 33.400 32.600 0.165 0.000 1.639 34 M HN -0.005 nan 8.290 nan 0.000 0.447 35 R N 1.682 122.297 120.500 0.192 0.000 2.774 35 R HA 0.896 5.236 4.340 0.001 0.000 0.272 35 R C -0.674 175.693 176.300 0.113 0.000 1.000 35 R CA -0.489 55.670 56.100 0.098 0.000 0.906 35 R CB 2.443 32.757 30.300 0.023 0.000 1.227 35 R HN 1.140 nan 8.270 nan 0.000 0.468 36 G N -0.240 108.596 108.800 0.061 0.000 2.355 36 G HA2 -0.123 3.837 3.960 0.001 0.000 0.619 36 G HA3 -0.123 3.837 3.960 0.001 0.000 0.619 36 G C -0.157 174.840 174.900 0.162 0.000 1.337 36 G CA -0.764 44.368 45.100 0.054 0.000 0.993 36 G HN 0.843 nan 8.290 nan 0.000 0.599 37 H N -0.151 118.995 119.070 0.127 0.000 2.457 37 H HA -0.072 4.484 4.556 0.001 0.000 0.297 37 H C 2.147 177.593 175.328 0.198 0.000 1.092 37 H CA 1.584 57.719 56.048 0.144 0.000 1.309 37 H CB 0.260 30.091 29.762 0.115 0.000 1.382 37 H HN 0.397 nan 8.280 nan 0.000 0.535 38 N N 0.082 118.986 118.700 0.341 0.000 2.314 38 N HA -0.005 4.735 4.740 0.001 0.000 0.200 38 N C 0.859 176.502 175.510 0.221 0.000 1.135 38 N CA -0.235 52.998 53.050 0.304 0.000 0.835 38 N CB 0.084 38.809 38.487 0.398 0.000 0.989 38 N HN 0.240 nan 8.380 nan 0.000 0.478 39 F N 0.726 120.700 119.950 0.040 0.000 2.091 39 F HA -0.244 4.284 4.527 0.001 0.000 0.299 39 F C 1.303 177.022 175.800 -0.135 0.000 1.103 39 F CA 1.665 59.584 58.000 -0.134 0.000 1.228 39 F CB -0.129 38.648 39.000 -0.372 0.000 0.984 39 F HN -0.010 nan 8.300 nan 0.000 0.477 40 F N 0.420 120.440 119.950 0.117 0.000 2.146 40 F HA -0.148 4.380 4.527 0.001 0.000 0.298 40 F C 2.565 178.348 175.800 -0.028 0.000 1.096 40 F CA 1.842 59.859 58.000 0.029 0.000 1.275 40 F CB -1.395 37.695 39.000 0.150 0.000 1.008 40 F HN -0.112 nan 8.300 nan 0.000 0.480 41 T N 0.643 115.302 114.554 0.175 0.000 2.701 41 T HA -0.123 4.228 4.350 0.001 0.000 0.263 41 T C 2.078 176.777 174.700 -0.003 0.000 1.040 41 T CA 0.988 63.139 62.100 0.084 0.000 1.147 41 T CB -0.417 68.504 68.868 0.088 0.000 0.865 41 T HN -0.019 nan 8.240 nan 0.000 0.426 42 L N 0.689 121.879 121.223 -0.054 0.000 2.141 42 L HA -0.032 4.308 4.340 0.001 0.000 0.209 42 L C 2.333 179.141 176.870 -0.103 0.000 1.094 42 L CA 1.798 56.576 54.840 -0.102 0.000 0.763 42 L CB -1.451 40.521 42.059 -0.145 0.000 0.908 42 L HN 0.419 nan 8.230 nan 0.000 0.437 43 H N 0.079 118.945 119.070 -0.339 0.000 2.353 43 H HA -0.182 4.374 4.556 0.001 0.000 0.300 43 H C 2.293 177.622 175.328 0.001 0.000 1.090 43 H CA 2.171 58.016 56.048 -0.339 0.000 1.327 43 H CB 0.242 29.429 29.762 -0.958 0.000 1.383 43 H HN 0.363 nan 8.280 nan 0.000 0.508 44 E N -0.209 119.981 120.200 -0.017 0.000 2.107 44 E HA -0.186 4.164 4.350 0.001 0.000 0.191 44 E C 2.017 178.583 176.600 -0.057 0.000 0.982 44 E CA 0.853 57.244 56.400 -0.014 0.000 0.809 44 E CB 0.045 29.781 29.700 0.061 0.000 0.756 44 E HN 0.216 nan 8.360 nan 0.000 0.459 45 K N 0.174 120.550 120.400 -0.040 0.000 2.097 45 K HA -0.113 4.207 4.320 0.001 0.000 0.206 45 K C 1.971 178.546 176.600 -0.041 0.000 1.049 45 K CA 1.258 57.534 56.287 -0.018 0.000 0.933 45 K CB -0.020 32.484 32.500 0.007 0.000 0.717 45 K HN 0.125 nan 8.250 nan 0.000 0.442 46 M N 0.817 120.349 119.600 -0.112 0.000 2.229 46 M HA -0.119 4.362 4.480 0.001 0.000 0.264 46 M C 1.221 177.327 176.300 -0.324 0.000 1.063 46 M CA 1.417 56.584 55.300 -0.221 0.000 1.114 46 M CB -0.814 31.647 32.600 -0.231 0.000 1.387 46 M HN 0.114 nan 8.290 nan 0.000 0.420 47 D N 0.920 121.096 120.400 -0.373 0.000 2.144 47 D HA -0.145 4.495 4.640 0.001 0.000 0.199 47 D C 1.538 177.762 176.300 -0.127 0.000 0.984 47 D CA 1.121 54.926 54.000 -0.326 0.000 0.834 47 D CB -0.127 40.512 40.800 -0.269 0.000 0.955 47 D HN 0.297 nan 8.370 nan 0.000 0.465 48 D N -0.034 120.314 120.400 -0.086 0.000 2.097 48 D HA -0.108 4.532 4.640 0.001 0.000 0.195 48 D C 2.199 178.481 176.300 -0.030 0.000 0.989 48 D CA 0.401 54.381 54.000 -0.033 0.000 0.827 48 D CB -0.319 40.484 40.800 0.005 0.000 0.966 48 D HN 0.122 nan 8.370 nan 0.000 0.456 49 L N 0.029 121.229 121.223 -0.039 0.000 2.046 49 L HA -0.174 4.167 4.340 0.001 0.000 0.208 49 L C 2.282 179.129 176.870 -0.038 0.000 1.077 49 L CA 1.231 56.069 54.840 -0.002 0.000 0.747 49 L CB -0.933 41.048 42.059 -0.130 0.000 0.896 49 L HN 0.096 nan 8.230 nan 0.000 0.432 50 Y N -0.099 120.025 120.300 -0.295 0.000 2.128 50 Y HA -0.309 4.242 4.550 0.000 0.000 0.284 50 Y C 2.724 178.479 175.900 -0.242 0.000 1.154 50 Y CA 1.974 59.846 58.100 -0.379 0.000 1.149 50 Y CB -0.257 37.882 38.460 -0.536 0.000 0.976 50 Y HN 0.145 nan 8.280 nan 0.000 0.505 51 S N -0.197 115.435 115.700 -0.112 0.000 2.356 51 S HA -0.232 4.239 4.470 0.001 0.000 0.223 51 S C 1.961 176.440 174.600 -0.202 0.000 1.032 51 S CA 1.437 59.556 58.200 -0.135 0.000 1.005 51 S CB -0.430 62.742 63.200 -0.048 0.000 0.867 51 S HN 0.591 nan 8.310 nan 0.000 0.449 52 E N 0.141 120.224 120.200 -0.196 0.000 2.051 52 E HA -0.133 4.218 4.350 0.001 0.000 0.192 52 E C 1.515 177.836 176.600 -0.465 0.000 0.991 52 E CA 1.078 57.296 56.400 -0.304 0.000 0.799 52 E CB -0.133 29.370 29.700 -0.328 0.000 0.748 52 E HN 0.547 nan 8.360 nan 0.000 0.449 53 F N -0.083 119.691 119.950 -0.293 0.000 2.367 53 F HA 0.088 4.615 4.527 0.001 0.000 0.298 53 F C 2.281 177.855 175.800 -0.377 0.000 1.094 53 F CA 0.827 58.636 58.000 -0.319 0.000 1.409 53 F CB -0.266 38.543 39.000 -0.318 0.000 1.064 53 F HN 0.122 nan 8.300 nan 0.000 0.528 54 G N -0.395 108.193 108.800 -0.352 0.000 2.408 54 G HA2 -0.274 3.687 3.960 0.001 0.000 0.217 54 G HA3 -0.274 3.687 3.960 0.001 0.000 0.217 54 G C 1.490 176.246 174.900 -0.240 0.000 1.150 54 G CA 0.921 45.796 45.100 -0.374 0.000 0.776 54 G HN 0.284 nan 8.290 nan 0.000 0.542 55 E N 0.666 120.729 120.200 -0.229 0.000 2.072 55 E HA -0.106 4.244 4.350 0.001 0.000 0.191 55 E C 2.465 178.950 176.600 -0.191 0.000 0.985 55 E CA 1.339 57.638 56.400 -0.168 0.000 0.801 55 E CB -0.427 29.186 29.700 -0.145 0.000 0.750 55 E HN 0.535 nan 8.360 nan 0.000 0.452 56 Q N -0.668 118.919 119.800 -0.354 0.000 2.096 56 Q HA -0.187 4.154 4.340 0.001 0.000 0.204 56 Q C 2.156 177.974 176.000 -0.303 0.000 0.982 56 Q CA 1.777 57.204 55.803 -0.627 0.000 0.850 56 Q CB -0.252 27.977 28.738 -0.848 0.000 0.901 56 Q HN 0.402 nan 8.270 nan 0.000 0.422 57 M N 0.747 120.234 119.600 -0.188 0.000 2.086 57 M HA -0.198 4.282 4.480 0.001 0.000 0.261 57 M C 1.384 177.648 176.300 -0.060 0.000 1.067 57 M CA 1.933 57.167 55.300 -0.111 0.000 1.116 57 M CB -0.523 31.989 32.600 -0.146 0.000 1.348 57 M HN 0.081 nan 8.290 nan 0.000 0.407 58 D N 0.096 120.458 120.400 -0.064 0.000 2.149 58 D HA -0.179 4.461 4.640 0.001 0.000 0.198 58 D C 1.782 178.095 176.300 0.022 0.000 0.990 58 D CA 1.512 55.500 54.000 -0.020 0.000 0.839 58 D CB 0.015 40.798 40.800 -0.028 0.000 0.948 58 D HN 0.530 nan 8.370 nan 0.000 0.460 59 E N -0.685 119.547 120.200 0.053 0.000 2.106 59 E HA -0.109 4.241 4.350 0.001 0.000 0.192 59 E C 2.233 178.919 176.600 0.143 0.000 0.984 59 E CA 0.579 57.057 56.400 0.130 0.000 0.806 59 E CB 0.223 30.091 29.700 0.281 0.000 0.750 59 E HN 0.190 nan 8.360 nan 0.000 0.458 60 V N 1.327 121.333 119.914 0.154 0.000 2.270 60 V HA -0.262 3.859 4.120 0.001 0.000 0.245 60 V C 2.369 178.496 176.094 0.055 0.000 1.043 60 V CA 1.854 64.229 62.300 0.125 0.000 1.014 60 V CB -0.734 31.152 31.823 0.105 0.000 0.645 60 V HN 0.302 nan 8.190 nan 0.000 0.447 61 A N -0.417 122.424 122.820 0.035 0.000 1.917 61 A HA -0.287 4.033 4.320 0.001 0.000 0.219 61 A C 2.166 179.763 177.584 0.021 0.000 1.182 61 A CA 2.184 54.235 52.037 0.023 0.000 0.633 61 A CB -0.515 18.504 19.000 0.032 0.000 0.819 61 A HN 0.651 nan 8.150 nan 0.000 0.448 62 E N -1.330 118.887 120.200 0.029 0.000 2.152 62 E HA -0.161 4.190 4.350 0.001 0.000 0.192 62 E C 2.273 178.884 176.600 0.018 0.000 0.983 62 E CA 0.939 57.352 56.400 0.023 0.000 0.818 62 E CB -0.075 29.640 29.700 0.025 0.000 0.758 62 E HN 0.463 nan 8.360 nan 0.000 0.467 63 R N 1.242 121.757 120.500 0.024 0.000 2.075 63 R HA -0.125 4.215 4.340 0.001 0.000 0.232 63 R C 2.140 178.444 176.300 0.007 0.000 1.126 63 R CA 0.883 56.991 56.100 0.013 0.000 0.963 63 R CB -0.677 29.631 30.300 0.013 0.000 0.858 63 R HN 0.174 nan 8.270 nan 0.000 0.435 64 L N -0.143 121.086 121.223 0.009 0.000 2.046 64 L HA -0.089 4.252 4.340 0.001 0.000 0.208 64 L C 1.721 178.584 176.870 -0.011 0.000 1.077 64 L CA 1.652 56.489 54.840 -0.005 0.000 0.747 64 L CB -0.758 41.289 42.059 -0.020 0.000 0.896 64 L HN 0.224 nan 8.230 nan 0.000 0.432 65 L N 0.155 121.374 121.223 -0.006 0.000 2.012 65 L HA -0.156 4.184 4.340 0.001 0.000 0.210 65 L C 2.704 179.572 176.870 -0.004 0.000 1.073 65 L CA 2.125 56.962 54.840 -0.005 0.000 0.748 65 L CB -1.920 40.140 42.059 0.002 0.000 0.891 65 L HN 0.440 nan 8.230 nan 0.000 0.431 66 A N -0.357 122.462 122.820 -0.002 0.000 2.067 66 A HA -0.104 4.217 4.320 0.001 0.000 0.219 66 A C 1.887 179.468 177.584 -0.006 0.000 1.158 66 A CA 1.321 53.356 52.037 -0.003 0.000 0.661 66 A CB -0.693 18.305 19.000 -0.003 0.000 0.801 66 A HN 0.573 nan 8.150 nan 0.000 0.452 67 I N -4.869 115.697 120.570 -0.006 0.000 3.855 67 I HA 0.501 4.672 4.170 0.001 0.000 0.327 67 I C 0.997 177.110 176.117 -0.007 0.000 1.359 67 I CA 0.490 61.785 61.300 -0.007 0.000 1.142 67 I CB -0.266 37.730 38.000 -0.006 0.000 1.041 67 I HN 0.286 nan 8.210 nan 0.000 0.403 68 G N 0.969 109.764 108.800 -0.008 0.000 2.141 68 G HA2 -0.201 3.760 3.960 0.001 0.000 0.242 68 G HA3 -0.201 3.760 3.960 0.001 0.000 0.242 68 G C 0.469 175.361 174.900 -0.014 0.000 0.982 68 G CA -0.181 44.914 45.100 -0.009 0.000 0.662 68 G HN 0.849 nan 8.290 nan 0.000 0.527 69 G N -0.795 107.993 108.800 -0.020 0.000 2.547 69 G HA2 0.595 4.555 3.960 0.001 0.000 0.291 69 G HA3 0.595 4.555 3.960 0.001 0.000 0.291 69 G C -0.125 174.748 174.900 -0.046 0.000 1.211 69 G CA 0.395 45.473 45.100 -0.037 0.000 0.950 69 G HN 0.867 nan 8.290 nan 0.000 0.504 70 S N 2.001 117.654 115.700 -0.077 0.000 2.745 70 S HA 0.430 4.901 4.470 0.001 0.000 0.283 70 S C -2.546 171.966 174.600 -0.146 0.000 1.170 70 S CA -0.664 57.491 58.200 -0.076 0.000 1.119 70 S CB 1.966 65.135 63.200 -0.053 0.000 1.035 70 S HN 0.543 nan 8.310 nan 0.000 0.483 71 P HA 0.185 nan 4.420 nan 0.000 0.268 71 P C -0.475 176.795 177.300 -0.048 0.000 1.205 71 P CA -0.394 62.638 63.100 -0.115 0.000 0.771 71 P CB 0.225 31.930 31.700 0.010 0.000 0.858 72 F N 1.160 121.190 119.950 0.133 0.000 2.602 72 F HA 0.087 4.614 4.527 0.001 0.000 0.367 72 F C 1.706 177.598 175.800 0.153 0.000 1.126 72 F CA 0.793 58.861 58.000 0.115 0.000 1.321 72 F CB -0.401 38.723 39.000 0.207 0.000 1.094 72 F HN 0.392 nan 8.300 nan 0.000 0.594 73 S N -1.169 114.563 115.700 0.053 0.000 3.078 73 S HA 0.272 4.742 4.470 0.001 0.000 0.248 73 S C -0.356 174.090 174.600 -0.257 0.000 0.857 73 S CA 0.026 58.227 58.200 0.002 0.000 1.139 73 S CB -0.474 62.777 63.200 0.086 0.000 1.186 73 S HN 0.802 nan 8.310 nan 0.000 0.567 74 T N -1.132 112.992 114.554 -0.717 0.000 2.900 74 T HA 0.676 5.027 4.350 0.001 0.000 0.303 74 T C 0.660 174.798 174.700 -0.936 0.000 1.142 74 T CA -0.833 60.926 62.100 -0.568 0.000 1.007 74 T CB 1.049 69.741 68.868 -0.294 0.000 1.156 74 T HN -0.067 nan 8.240 nan 0.000 0.490 75 L N 1.382 122.381 121.223 -0.374 0.000 2.012 75 L HA 0.030 4.370 4.340 0.001 0.000 0.210 75 L C 2.805 179.584 176.870 -0.152 0.000 1.073 75 L CA 1.890 56.666 54.840 -0.108 0.000 0.748 75 L CB -0.799 41.289 42.059 0.050 0.000 0.891 75 L HN 0.879 nan 8.230 nan 0.000 0.431 76 K N -0.071 120.226 120.400 -0.171 0.000 2.020 76 K HA -0.252 4.068 4.320 0.001 0.000 0.212 76 K C 2.009 178.487 176.600 -0.203 0.000 1.050 76 K CA 2.015 58.217 56.287 -0.141 0.000 0.929 76 K CB -0.082 32.350 32.500 -0.113 0.000 0.714 76 K HN 0.399 nan 8.250 nan 0.000 0.443 77 E N -0.538 119.466 120.200 -0.328 0.000 2.106 77 E HA -0.164 4.186 4.350 0.001 0.000 0.192 77 E C 1.933 178.305 176.600 -0.380 0.000 0.984 77 E CA 1.184 57.333 56.400 -0.418 0.000 0.806 77 E CB -0.132 29.329 29.700 -0.399 0.000 0.750 77 E HN 0.263 nan 8.360 nan 0.000 0.458 78 F N 0.783 120.637 119.950 -0.160 0.000 2.134 78 F HA -0.141 4.386 4.527 0.000 0.000 0.299 78 F C 2.125 177.847 175.800 -0.130 0.000 1.097 78 F CA 0.832 58.760 58.000 -0.121 0.000 1.264 78 F CB -0.866 38.115 39.000 -0.032 0.000 1.001 78 F HN -0.001 nan 8.300 nan 0.000 0.479 79 L N -0.275 120.991 121.223 0.073 0.000 2.056 79 L HA -0.196 4.145 4.340 0.001 0.000 0.207 79 L C 2.331 179.181 176.870 -0.033 0.000 1.078 79 L CA 1.398 56.250 54.840 0.020 0.000 0.749 79 L CB -0.615 41.453 42.059 0.014 0.000 0.901 79 L HN 0.155 nan 8.230 nan 0.000 0.433 80 E N -0.064 120.080 120.200 -0.093 0.000 2.204 80 E HA -0.202 4.148 4.350 0.001 0.000 0.195 80 E C 1.387 177.922 176.600 -0.108 0.000 0.990 80 E CA 1.410 57.744 56.400 -0.111 0.000 0.821 80 E CB 0.001 29.606 29.700 -0.158 0.000 0.750 80 E HN 0.551 nan 8.360 nan 0.000 0.477 81 N N -0.459 118.151 118.700 -0.150 0.000 2.332 81 N HA 0.126 4.866 4.740 0.001 0.000 0.190 81 N C -0.243 175.304 175.510 0.062 0.000 1.117 81 N CA 0.205 53.218 53.050 -0.060 0.000 0.883 81 N CB 0.668 39.012 38.487 -0.238 0.000 1.089 81 N HN -0.005 nan 8.380 nan 0.000 0.480 82 A N 0.480 123.285 122.820 -0.025 0.000 2.483 82 A HA 0.281 4.602 4.320 0.001 0.000 0.238 82 A C 1.193 178.776 177.584 -0.001 0.000 1.070 82 A CA 0.098 52.074 52.037 -0.102 0.000 0.770 82 A CB 0.187 19.141 19.000 -0.076 0.000 1.008 82 A HN 0.334 nan 8.150 nan 0.000 0.497 83 S N 1.001 116.686 115.700 -0.025 0.000 2.492 83 S HA 0.097 4.567 4.470 0.001 0.000 0.218 83 S C 0.501 175.090 174.600 -0.019 0.000 1.016 83 S CA 0.315 58.555 58.200 0.066 0.000 0.916 83 S CB -0.424 62.896 63.200 0.199 0.000 0.791 83 S HN 0.482 nan 8.310 nan 0.000 0.513 84 V N 3.306 123.169 119.914 -0.085 0.000 2.599 84 V HA 0.130 4.250 4.120 0.001 0.000 0.300 84 V C 0.247 176.306 176.094 -0.058 0.000 1.034 84 V CA 0.273 62.510 62.300 -0.105 0.000 1.115 84 V CB 0.404 32.134 31.823 -0.155 0.000 0.934 84 V HN 0.477 nan 8.190 nan 0.000 0.485 85 E N 4.255 124.426 120.200 -0.049 0.000 2.214 85 E HA 0.545 4.895 4.350 0.001 0.000 0.274 85 E C -0.570 176.023 176.600 -0.012 0.000 0.977 85 E CA -0.629 55.757 56.400 -0.024 0.000 0.827 85 E CB 1.926 31.613 29.700 -0.022 0.000 1.130 85 E HN 0.865 nan 8.360 nan 0.000 0.394 86 E N 0.317 120.520 120.200 0.004 0.000 2.312 86 E HA 0.786 5.136 4.350 0.001 0.000 0.267 86 E C -1.494 175.117 176.600 0.018 0.000 0.894 86 E CA -1.283 55.129 56.400 0.020 0.000 0.773 86 E CB 1.978 31.701 29.700 0.037 0.000 1.241 86 E HN 0.410 nan 8.360 nan 0.000 0.432 87 A N 2.328 125.162 122.820 0.025 0.000 2.488 87 A HA 0.565 4.885 4.320 0.001 0.000 0.298 87 A C -2.678 174.923 177.584 0.028 0.000 1.044 87 A CA -1.433 50.612 52.037 0.013 0.000 0.693 87 A CB 1.070 20.062 19.000 -0.014 0.000 1.272 87 A HN 0.600 nan 8.150 nan 0.000 0.402 88 P HA 0.087 nan 4.420 nan 0.000 0.269 88 P C -0.993 176.305 177.300 -0.003 0.000 1.209 88 P CA 0.201 63.328 63.100 0.045 0.000 0.776 88 P CB 0.278 32.000 31.700 0.036 0.000 0.876 89 Y N 2.139 122.343 120.300 -0.161 0.000 2.584 89 Y HA 0.094 4.644 4.550 0.001 0.000 0.351 89 Y C 1.589 177.334 175.900 -0.259 0.000 1.030 89 Y CA 0.905 58.805 58.100 -0.334 0.000 1.332 89 Y CB 0.363 38.300 38.460 -0.872 0.000 1.148 89 Y HN 0.474 nan 8.280 nan 0.000 0.528 90 T N 1.521 115.874 114.554 -0.335 0.000 3.138 90 T HA 0.164 4.515 4.350 0.001 0.000 0.245 90 T C 0.232 174.805 174.700 -0.211 0.000 0.982 90 T CA -0.276 61.715 62.100 -0.181 0.000 1.134 90 T CB 0.045 68.838 68.868 -0.125 0.000 1.032 90 T HN 0.383 nan 8.240 nan 0.000 0.442 91 K N 2.701 122.904 120.400 -0.329 0.000 2.156 91 K HA 0.565 4.885 4.320 0.001 0.000 0.250 91 K C -3.108 173.257 176.600 -0.392 0.000 0.955 91 K CA -2.340 53.795 56.287 -0.254 0.000 0.855 91 K CB 1.014 33.412 32.500 -0.171 0.000 1.101 91 K HN 0.060 nan 8.250 nan 0.000 0.434 92 P HA 0.186 nan 4.420 nan 0.000 0.269 92 P C -1.071 176.188 177.300 -0.069 0.000 1.215 92 P CA -0.192 62.898 63.100 -0.017 0.000 0.780 92 P CB 0.490 32.239 31.700 0.082 0.000 0.898 93 K N -0.120 120.326 120.400 0.076 0.000 2.469 93 K HA 0.419 4.740 4.320 0.001 0.000 0.254 93 K C 0.121 176.797 176.600 0.126 0.000 0.939 93 K CA -0.689 55.633 56.287 0.057 0.000 0.812 93 K CB 1.782 34.298 32.500 0.028 0.000 1.301 93 K HN 0.473 nan 8.250 nan 0.000 0.433 94 T N -0.958 113.648 114.554 0.087 0.000 2.766 94 T HA 0.070 4.420 4.350 0.001 0.000 0.295 94 T C 1.247 176.028 174.700 0.134 0.000 1.024 94 T CA -0.443 61.715 62.100 0.098 0.000 1.018 94 T CB 0.550 69.461 68.868 0.071 0.000 1.002 94 T HN 0.592 nan 8.240 nan 0.000 0.532 95 M N 0.789 120.483 119.600 0.156 0.000 2.086 95 M HA -0.042 4.438 4.480 0.001 0.000 0.261 95 M C 1.488 177.935 176.300 0.245 0.000 1.067 95 M CA 1.793 57.217 55.300 0.207 0.000 1.116 95 M CB -1.156 31.609 32.600 0.275 0.000 1.348 95 M HN 0.745 nan 8.290 nan 0.000 0.407 96 D N -0.305 120.237 120.400 0.237 0.000 2.104 96 D HA -0.200 4.440 4.640 0.001 0.000 0.194 96 D C 2.051 178.438 176.300 0.144 0.000 0.994 96 D CA 1.465 55.595 54.000 0.216 0.000 0.830 96 D CB -0.359 40.517 40.800 0.127 0.000 0.959 96 D HN 0.546 nan 8.370 nan 0.000 0.452 97 Q N -0.271 119.592 119.800 0.104 0.000 2.096 97 Q HA -0.102 4.239 4.340 0.001 0.000 0.204 97 Q C 2.417 178.458 176.000 0.068 0.000 0.982 97 Q CA 0.787 56.631 55.803 0.068 0.000 0.850 97 Q CB -0.104 28.662 28.738 0.047 0.000 0.901 97 Q HN 0.337 nan 8.270 nan 0.000 0.422 98 L N -0.368 120.910 121.223 0.092 0.000 2.093 98 L HA -0.159 4.181 4.340 0.001 0.000 0.208 98 L C 2.344 179.226 176.870 0.020 0.000 1.085 98 L CA 0.607 55.490 54.840 0.073 0.000 0.755 98 L CB -0.270 41.851 42.059 0.103 0.000 0.904 98 L HN 0.342 nan 8.230 nan 0.000 0.435 99 M N -0.763 118.866 119.600 0.047 0.000 2.319 99 M HA -0.133 4.347 4.480 0.001 0.000 0.265 99 M C 2.008 178.315 176.300 0.012 0.000 1.068 99 M CA 1.404 56.708 55.300 0.006 0.000 1.118 99 M CB -0.834 31.849 32.600 0.140 0.000 1.395 99 M HN 0.244 nan 8.290 nan 0.000 0.435 100 E N 0.318 120.549 120.200 0.052 0.000 2.106 100 E HA -0.214 4.137 4.350 0.001 0.000 0.192 100 E C 1.631 178.223 176.600 -0.013 0.000 0.984 100 E CA 1.243 57.661 56.400 0.031 0.000 0.806 100 E CB -0.021 29.705 29.700 0.043 0.000 0.750 100 E HN 0.392 nan 8.360 nan 0.000 0.458 101 D N 0.727 121.116 120.400 -0.018 0.000 2.117 101 D HA -0.165 4.475 4.640 0.001 0.000 0.197 101 D C 1.906 178.162 176.300 -0.073 0.000 0.987 101 D CA 0.695 54.674 54.000 -0.036 0.000 0.829 101 D CB -0.124 40.668 40.800 -0.014 0.000 0.961 101 D HN 0.090 nan 8.370 nan 0.000 0.460 102 L N 0.075 121.237 121.223 -0.102 0.000 1.989 102 L HA -0.170 4.171 4.340 0.001 0.000 0.211 102 L C 2.361 179.105 176.870 -0.211 0.000 1.071 102 L CA 1.302 56.040 54.840 -0.170 0.000 0.749 102 L CB -0.501 41.350 42.059 -0.347 0.000 0.890 102 L HN 0.031 nan 8.230 nan 0.000 0.431 103 V N 0.264 120.074 119.914 -0.173 0.000 2.343 103 V HA -0.228 3.892 4.120 0.001 0.000 0.247 103 V C 2.741 178.770 176.094 -0.109 0.000 1.051 103 V CA 1.801 64.037 62.300 -0.106 0.000 1.036 103 V CB -1.339 30.485 31.823 0.001 0.000 0.654 103 V HN 0.668 nan 8.190 nan 0.000 0.451 104 G N -0.286 108.456 108.800 -0.097 0.000 2.476 104 G HA2 -0.283 3.678 3.960 0.001 0.000 0.218 104 G HA3 -0.283 3.678 3.960 0.001 0.000 0.218 104 G C 1.685 176.481 174.900 -0.173 0.000 1.164 104 G CA 1.727 46.766 45.100 -0.101 0.000 0.768 104 G HN 0.490 nan 8.290 nan 0.000 0.560 105 T N 1.300 115.704 114.554 -0.250 0.000 2.777 105 T HA 0.003 4.353 4.350 0.001 0.000 0.266 105 T C 2.438 176.769 174.700 -0.614 0.000 1.040 105 T CA 0.851 62.689 62.100 -0.436 0.000 1.141 105 T CB -0.208 68.346 68.868 -0.524 0.000 0.868 105 T HN 0.150 nan 8.240 nan 0.000 0.444 106 L N 0.747 121.638 121.223 -0.553 0.000 2.042 106 L HA -0.160 4.181 4.340 0.001 0.000 0.210 106 L C 2.771 179.477 176.870 -0.272 0.000 1.076 106 L CA 1.553 56.127 54.840 -0.443 0.000 0.749 106 L CB -0.556 41.378 42.059 -0.208 0.000 0.893 106 L HN 0.350 nan 8.230 nan 0.000 0.432 107 E N -0.041 120.050 120.200 -0.180 0.000 2.072 107 E HA -0.256 4.095 4.350 0.001 0.000 0.191 107 E C 2.233 178.762 176.600 -0.118 0.000 0.985 107 E CA 1.096 57.435 56.400 -0.102 0.000 0.801 107 E CB -0.168 29.499 29.700 -0.055 0.000 0.750 107 E HN 0.431 nan 8.360 nan 0.000 0.452 108 L N 0.911 122.037 121.223 -0.163 0.000 2.012 108 L HA -0.219 4.122 4.340 0.001 0.000 0.210 108 L C 2.180 178.952 176.870 -0.163 0.000 1.073 108 L CA 1.280 56.037 54.840 -0.138 0.000 0.748 108 L CB -0.084 41.882 42.059 -0.154 0.000 0.891 108 L HN 0.136 nan 8.230 nan 0.000 0.431 109 L N -0.486 120.548 121.223 -0.315 0.000 2.056 109 L HA -0.196 4.145 4.340 0.001 0.000 0.207 109 L C 2.849 179.452 176.870 -0.445 0.000 1.078 109 L CA 1.312 55.874 54.840 -0.463 0.000 0.749 109 L CB -0.629 41.006 42.059 -0.706 0.000 0.901 109 L HN 0.310 nan 8.230 nan 0.000 0.433 110 R N 0.416 120.759 120.500 -0.262 0.000 2.094 110 R HA -0.215 4.125 4.340 0.001 0.000 0.239 110 R C 1.829 178.152 176.300 0.040 0.000 1.137 110 R CA 2.296 58.349 56.100 -0.079 0.000 0.943 110 R CB -0.259 30.030 30.300 -0.018 0.000 0.850 110 R HN 0.354 nan 8.270 nan 0.000 0.433 111 D N 0.103 120.519 120.400 0.026 0.000 2.144 111 D HA -0.123 4.518 4.640 0.001 0.000 0.200 111 D C 1.814 178.202 176.300 0.146 0.000 0.978 111 D CA 1.148 55.192 54.000 0.073 0.000 0.833 111 D CB -0.178 40.647 40.800 0.041 0.000 0.961 111 D HN 0.451 nan 8.370 nan 0.000 0.470 112 E N -0.265 120.047 120.200 0.187 0.000 2.106 112 E HA -0.158 4.192 4.350 0.001 0.000 0.192 112 E C 1.968 178.941 176.600 0.621 0.000 0.984 112 E CA 0.591 57.209 56.400 0.363 0.000 0.806 112 E CB -0.084 29.819 29.700 0.338 0.000 0.750 112 E HN 0.315 nan 8.360 nan 0.000 0.458 113 Y N 1.190 121.682 120.300 0.321 0.000 2.242 113 Y HA -0.201 4.350 4.550 0.001 0.000 0.291 113 Y C 2.552 178.548 175.900 0.160 0.000 1.137 113 Y CA 1.126 59.442 58.100 0.359 0.000 1.181 113 Y CB -0.805 37.823 38.460 0.280 0.000 0.989 113 Y HN 0.067 nan 8.280 nan 0.000 0.527 114 Q N 0.753 120.720 119.800 0.279 0.000 2.077 114 Q HA -0.237 4.103 4.340 0.001 0.000 0.206 114 Q C 2.028 178.054 176.000 0.044 0.000 0.989 114 Q CA 2.211 58.090 55.803 0.128 0.000 0.853 114 Q CB -0.386 28.413 28.738 0.102 0.000 0.907 114 Q HN 0.566 nan 8.270 nan 0.000 0.418 115 Q N -1.100 118.738 119.800 0.064 0.000 2.096 115 Q HA -0.120 4.220 4.340 0.001 0.000 0.204 115 Q C 2.029 177.871 176.000 -0.264 0.000 0.982 115 Q CA 1.334 57.122 55.803 -0.025 0.000 0.850 115 Q CB -0.519 28.262 28.738 0.072 0.000 0.901 115 Q HN 0.600 nan 8.270 nan 0.000 0.422 116 G N 0.688 109.147 108.800 -0.569 0.000 2.432 116 G HA2 -0.211 3.750 3.960 0.001 0.000 0.219 116 G HA3 -0.211 3.750 3.960 0.001 0.000 0.219 116 G C 1.382 175.943 174.900 -0.564 0.000 1.135 116 G CA 0.540 44.834 45.100 -1.343 0.000 0.767 116 G HN 0.220 nan 8.290 nan 0.000 0.550 117 I N 0.328 120.742 120.570 -0.261 0.000 2.252 117 I HA -0.113 4.057 4.170 0.001 0.000 0.245 117 I C 2.739 178.775 176.117 -0.134 0.000 1.102 117 I CA 1.164 62.378 61.300 -0.145 0.000 1.385 117 I CB -0.132 37.840 38.000 -0.047 0.000 1.064 117 I HN 0.210 nan 8.210 nan 0.000 0.414 118 E N 0.353 120.478 120.200 -0.125 0.000 2.072 118 E HA -0.244 4.107 4.350 0.001 0.000 0.191 118 E C 2.060 178.592 176.600 -0.115 0.000 0.985 118 E CA 1.084 57.428 56.400 -0.095 0.000 0.801 118 E CB -0.139 29.522 29.700 -0.066 0.000 0.750 118 E HN 0.278 nan 8.360 nan 0.000 0.452 119 L N 1.079 122.198 121.223 -0.173 0.000 1.994 119 L HA -0.179 4.161 4.340 0.001 0.000 0.208 119 L C 2.462 179.246 176.870 -0.144 0.000 1.071 119 L CA 2.462 57.201 54.840 -0.167 0.000 0.745 119 L CB -0.982 40.929 42.059 -0.248 0.000 0.892 119 L HN 0.222 nan 8.230 nan 0.000 0.431 120 T N -4.018 110.428 114.554 -0.180 0.000 2.867 120 T HA -0.179 4.171 4.350 0.001 0.000 0.268 120 T C 1.653 176.299 174.700 -0.091 0.000 1.057 120 T CA 1.273 63.297 62.100 -0.127 0.000 1.136 120 T CB -0.709 68.077 68.868 -0.137 0.000 0.874 120 T HN 0.454 nan 8.240 nan 0.000 0.466 121 D N 1.188 121.534 120.400 -0.091 0.000 2.084 121 D HA -0.047 4.593 4.640 0.001 0.000 0.194 121 D C 2.290 178.558 176.300 -0.054 0.000 0.990 121 D CA 1.081 55.042 54.000 -0.066 0.000 0.826 121 D CB -0.133 40.630 40.800 -0.061 0.000 0.971 121 D HN 0.345 nan 8.370 nan 0.000 0.453 122 K N 0.001 120.367 120.400 -0.056 0.000 2.063 122 K HA -0.109 4.212 4.320 0.001 0.000 0.208 122 K C 1.929 178.506 176.600 -0.039 0.000 1.048 122 K CA 1.191 57.452 56.287 -0.044 0.000 0.928 122 K CB 0.054 32.528 32.500 -0.043 0.000 0.713 122 K HN 0.249 nan 8.250 nan 0.000 0.442 123 E N -0.947 119.226 120.200 -0.046 0.000 2.427 123 E HA -0.025 4.326 4.350 0.001 0.000 0.196 123 E C 0.717 177.297 176.600 -0.034 0.000 1.028 123 E CA 0.561 56.939 56.400 -0.037 0.000 0.864 123 E CB 0.339 30.016 29.700 -0.039 0.000 0.813 123 E HN 0.520 nan 8.360 nan 0.000 0.514 124 G N 2.888 111.665 108.800 -0.038 0.000 2.147 124 G HA2 -0.243 3.718 3.960 0.001 0.000 0.244 124 G HA3 -0.243 3.718 3.960 0.001 0.000 0.244 124 G C -0.093 174.786 174.900 -0.036 0.000 1.005 124 G CA 0.354 45.434 45.100 -0.034 0.000 0.713 124 G HN 0.244 nan 8.290 nan 0.000 0.515 125 D N 0.498 120.873 120.400 -0.043 0.000 2.517 125 D HA 0.233 4.873 4.640 0.001 0.000 0.220 125 D C 1.583 177.851 176.300 -0.052 0.000 1.158 125 D CA -0.483 53.491 54.000 -0.043 0.000 0.992 125 D CB -0.466 40.309 40.800 -0.042 0.000 1.058 125 D HN 0.310 nan 8.370 nan 0.000 0.516 126 N N 1.645 120.317 118.700 -0.046 0.000 2.188 126 N HA -0.115 4.626 4.740 0.001 0.000 0.184 126 N C 1.714 177.188 175.510 -0.059 0.000 1.018 126 N CA 0.711 53.731 53.050 -0.050 0.000 0.858 126 N CB 0.466 38.928 38.487 -0.041 0.000 0.989 126 N HN 0.259 nan 8.380 nan 0.000 0.426 127 V N 1.346 121.226 119.914 -0.056 0.000 2.270 127 V HA -0.182 3.938 4.120 0.001 0.000 0.245 127 V C 2.307 178.347 176.094 -0.089 0.000 1.043 127 V CA 1.727 63.987 62.300 -0.066 0.000 1.014 127 V CB -0.904 30.888 31.823 -0.051 0.000 0.645 127 V HN 0.316 nan 8.190 nan 0.000 0.447 128 T N 0.034 114.541 114.554 -0.079 0.000 2.746 128 T HA -0.216 4.135 4.350 0.001 0.000 0.267 128 T C 1.895 176.521 174.700 -0.124 0.000 1.039 128 T CA 1.660 63.705 62.100 -0.092 0.000 1.142 128 T CB -0.525 68.313 68.868 -0.051 0.000 0.866 128 T HN 0.538 nan 8.240 nan 0.000 0.444 129 N N 0.987 119.623 118.700 -0.107 0.000 2.018 129 N HA -0.204 4.537 4.740 0.001 0.000 0.196 129 N C 1.373 176.812 175.510 -0.119 0.000 1.043 129 N CA 1.861 54.846 53.050 -0.108 0.000 0.856 129 N CB -0.173 38.263 38.487 -0.085 0.000 1.042 129 N HN 0.219 nan 8.380 nan 0.000 0.423 130 D N 0.657 120.988 120.400 -0.115 0.000 2.144 130 D HA -0.138 4.502 4.640 0.001 0.000 0.199 130 D C 1.955 178.136 176.300 -0.198 0.000 0.984 130 D CA 0.556 54.483 54.000 -0.122 0.000 0.834 130 D CB -0.277 40.465 40.800 -0.096 0.000 0.955 130 D HN 0.394 nan 8.370 nan 0.000 0.465 131 M N -0.182 119.253 119.600 -0.276 0.000 2.080 131 M HA -0.200 4.280 4.480 0.001 0.000 0.260 131 M C 1.567 177.406 176.300 -0.770 0.000 1.068 131 M CA 1.184 56.164 55.300 -0.534 0.000 1.109 131 M CB 0.014 32.325 32.600 -0.482 0.000 1.342 131 M HN -0.002 nan 8.290 nan 0.000 0.405 132 L N 0.644 121.603 121.223 -0.440 0.000 2.083 132 L HA -0.164 4.176 4.340 0.001 0.000 0.209 132 L C 2.206 179.049 176.870 -0.045 0.000 1.083 132 L CA 1.757 56.446 54.840 -0.251 0.000 0.752 132 L CB -0.988 40.982 42.059 -0.148 0.000 0.899 132 L HN 0.383 nan 8.230 nan 0.000 0.433 133 I N -1.114 119.416 120.570 -0.068 0.000 2.252 133 I HA -0.268 3.902 4.170 0.001 0.000 0.245 133 I C 2.552 178.692 176.117 0.038 0.000 1.102 133 I CA 1.086 62.393 61.300 0.011 0.000 1.385 133 I CB -0.492 37.496 38.000 -0.020 0.000 1.064 133 I HN 0.193 nan 8.210 nan 0.000 0.414 134 A N 1.057 123.852 122.820 -0.041 0.000 1.902 134 A HA -0.199 4.121 4.320 0.001 0.000 0.217 134 A C 2.095 179.793 177.584 0.191 0.000 1.181 134 A CA 1.533 53.580 52.037 0.016 0.000 0.623 134 A CB -0.864 18.098 19.000 -0.064 0.000 0.818 134 A HN 0.307 nan 8.150 nan 0.000 0.443 135 F N 0.178 120.192 119.950 0.106 0.000 2.126 135 F HA -0.127 4.400 4.527 0.001 0.000 0.299 135 F C 2.219 178.175 175.800 0.260 0.000 1.096 135 F CA 1.404 59.522 58.000 0.196 0.000 1.255 135 F CB -0.936 38.259 39.000 0.326 0.000 0.997 135 F HN 0.250 nan 8.300 nan 0.000 0.479 136 K N 0.222 120.906 120.400 0.472 0.000 2.148 136 K HA -0.089 4.231 4.320 0.001 0.000 0.204 136 K C 2.254 178.984 176.600 0.216 0.000 1.050 136 K CA 0.975 57.464 56.287 0.337 0.000 0.942 136 K CB -0.215 32.459 32.500 0.289 0.000 0.724 136 K HN 0.148 nan 8.250 nan 0.000 0.446 137 A N 0.421 123.345 122.820 0.173 0.000 1.892 137 A HA -0.213 4.107 4.320 0.001 0.000 0.218 137 A C 2.164 179.815 177.584 0.112 0.000 1.188 137 A CA 2.330 54.437 52.037 0.116 0.000 0.631 137 A CB -0.902 18.147 19.000 0.082 0.000 0.822 137 A HN 0.418 nan 8.150 nan 0.000 0.447 138 S N -0.758 115.020 115.700 0.129 0.000 2.387 138 S HA -0.043 4.427 4.470 0.001 0.000 0.226 138 S C 1.906 176.591 174.600 0.141 0.000 1.026 138 S CA 1.086 59.324 58.200 0.063 0.000 0.972 138 S CB -0.515 62.720 63.200 0.058 0.000 0.814 138 S HN 0.473 nan 8.310 nan 0.000 0.477 139 I N 1.608 122.345 120.570 0.278 0.000 2.226 139 I HA -0.168 4.002 4.170 0.001 0.000 0.245 139 I C 2.029 178.302 176.117 0.260 0.000 1.100 139 I CA 1.367 62.876 61.300 0.349 0.000 1.374 139 I CB -0.425 37.714 38.000 0.232 0.000 1.057 139 I HN 0.260 nan 8.210 nan 0.000 0.413 140 D N 1.185 121.700 120.400 0.192 0.000 2.144 140 D HA -0.175 4.465 4.640 0.001 0.000 0.199 140 D C 2.078 178.515 176.300 0.229 0.000 0.984 140 D CA 1.328 55.434 54.000 0.178 0.000 0.834 140 D CB -0.129 40.751 40.800 0.132 0.000 0.955 140 D HN 0.423 nan 8.370 nan 0.000 0.465 141 K N 0.160 120.677 120.400 0.196 0.000 2.097 141 K HA -0.104 4.216 4.320 0.001 0.000 0.205 141 K C 1.860 178.599 176.600 0.231 0.000 1.050 141 K CA 1.254 57.704 56.287 0.272 0.000 0.938 141 K CB -0.743 31.866 32.500 0.182 0.000 0.718 141 K HN 0.177 nan 8.250 nan 0.000 0.442 142 H N 0.588 119.817 119.070 0.266 0.000 2.389 142 H HA 0.061 4.617 4.556 0.001 0.000 0.299 142 H C 2.106 177.649 175.328 0.358 0.000 1.081 142 H CA 1.651 57.889 56.048 0.317 0.000 1.345 142 H CB -0.190 29.833 29.762 0.436 0.000 1.393 142 H HN 0.177 nan 8.280 nan 0.000 0.520 143 I N -0.130 120.683 120.570 0.404 0.000 2.179 143 I HA -0.291 3.879 4.170 0.001 0.000 0.242 143 I C 2.683 178.984 176.117 0.307 0.000 1.088 143 I CA 1.357 62.839 61.300 0.304 0.000 1.357 143 I CB -0.317 37.811 38.000 0.212 0.000 1.051 143 I HN 0.284 nan 8.210 nan 0.000 0.409 144 W N 1.830 123.216 121.300 0.144 0.000 2.333 144 W HA -0.238 4.422 4.660 0.001 0.000 0.316 144 W C 2.312 178.892 176.519 0.103 0.000 1.215 144 W CA 1.517 58.923 57.345 0.101 0.000 1.278 144 W CB -0.552 28.945 29.460 0.061 0.000 1.154 144 W HN -0.011 nan 8.180 nan 0.000 0.486 145 M N -0.639 118.650 119.600 -0.518 0.000 2.086 145 M HA -0.157 4.323 4.480 0.001 0.000 0.261 145 M C 2.161 178.229 176.300 -0.387 0.000 1.067 145 M CA 1.885 56.701 55.300 -0.807 0.000 1.116 145 M CB -0.968 31.173 32.600 -0.765 0.000 1.348 145 M HN -0.037 nan 8.290 nan 0.000 0.407 146 F N 0.492 120.407 119.950 -0.058 0.000 2.259 146 F HA -0.121 4.407 4.527 0.001 0.000 0.298 146 F C 2.454 178.324 175.800 0.115 0.000 1.088 146 F CA 1.044 59.067 58.000 0.038 0.000 1.358 146 F CB -0.448 38.560 39.000 0.015 0.000 1.040 146 F HN -0.033 nan 8.300 nan 0.000 0.505 147 K N 0.416 120.964 120.400 0.247 0.000 2.026 147 K HA -0.125 4.196 4.320 0.001 0.000 0.208 147 K C 2.354 179.039 176.600 0.143 0.000 1.048 147 K CA 1.270 57.671 56.287 0.190 0.000 0.929 147 K CB -1.001 31.610 32.500 0.184 0.000 0.713 147 K HN 0.248 nan 8.250 nan 0.000 0.439 148 A N 1.018 123.880 122.820 0.070 0.000 1.917 148 A HA -0.209 4.112 4.320 0.001 0.000 0.219 148 A C 2.101 179.711 177.584 0.043 0.000 1.182 148 A CA 1.596 53.648 52.037 0.025 0.000 0.633 148 A CB -0.872 18.053 19.000 -0.124 0.000 0.819 148 A HN 0.358 nan 8.150 nan 0.000 0.448 149 F N 0.326 120.237 119.950 -0.064 0.000 2.202 149 F HA -0.118 4.410 4.527 0.001 0.000 0.301 149 F C 1.545 177.367 175.800 0.037 0.000 1.082 149 F CA 1.675 59.665 58.000 -0.017 0.000 1.313 149 F CB -0.097 38.907 39.000 0.005 0.000 1.024 149 F HN 0.135 nan 8.300 nan 0.000 0.495 150 L N -0.291 120.993 121.223 0.101 0.000 2.591 150 L HA 0.254 4.594 4.340 0.001 0.000 0.228 150 L C 1.701 178.557 176.870 -0.023 0.000 1.133 150 L CA 0.555 55.411 54.840 0.026 0.000 0.880 150 L CB -0.767 41.382 42.059 0.151 0.000 1.033 150 L HN 0.378 nan 8.230 nan 0.000 0.450 151 G N 0.544 109.328 108.800 -0.027 0.000 2.143 151 G HA2 -0.281 3.679 3.960 0.001 0.000 0.248 151 G HA3 -0.281 3.679 3.960 0.001 0.000 0.248 151 G C 0.185 175.103 174.900 0.031 0.000 0.991 151 G CA 0.075 45.169 45.100 -0.010 0.000 0.689 151 G HN 0.383 nan 8.290 nan 0.000 0.522 152 K N 0.228 120.664 120.400 0.060 0.000 2.156 152 K HA 0.745 5.065 4.320 0.001 0.000 0.254 152 K C 0.721 177.388 176.600 0.111 0.000 0.950 152 K CA -0.202 56.132 56.287 0.078 0.000 0.849 152 K CB 1.781 34.331 32.500 0.083 0.000 1.100 152 K HN 0.476 nan 8.250 nan 0.000 0.434 153 A N 2.976 125.858 122.820 0.105 0.000 2.466 153 A HA 0.146 4.466 4.320 0.001 0.000 0.238 153 A C -1.702 175.970 177.584 0.147 0.000 1.074 153 A CA -0.910 51.203 52.037 0.128 0.000 0.774 153 A CB -0.228 18.824 19.000 0.087 0.000 1.015 153 A HN 0.520 nan 8.150 nan 0.000 0.498 154 P HA -0.095 nan 4.420 nan 0.000 0.216 154 P C 0.816 178.194 177.300 0.130 0.000 1.150 154 P CA 1.159 64.378 63.100 0.198 0.000 0.837 154 P CB 0.066 31.901 31.700 0.226 0.000 0.786 155 L N -1.373 119.907 121.223 0.095 0.000 2.640 155 L HA 0.175 4.515 4.340 0.001 0.000 0.230 155 L C 1.410 178.314 176.870 0.056 0.000 1.123 155 L CA -0.223 54.658 54.840 0.069 0.000 0.900 155 L CB -0.487 41.604 42.059 0.053 0.000 1.146 155 L HN 0.142 nan 8.230 nan 0.000 0.484 156 E N 0.000 120.237 120.200 0.061 0.000 2.725 156 E HA 0.000 4.350 4.350 0.001 0.000 0.291 156 E CA 0.000 56.429 56.400 0.049 0.000 0.976 156 E CB 0.000 29.728 29.700 0.047 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440