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_A 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 0.000 174.604 174.600 0.007 0.000 1.055 6 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 6 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 7 V N 2.040 121.959 119.914 0.008 0.000 2.295 7 V HA -0.147 3.973 4.120 0.001 0.000 0.246 7 V C 2.329 178.440 176.094 0.028 0.000 1.049 7 V CA 2.254 64.563 62.300 0.014 0.000 1.024 7 V CB -0.654 31.177 31.823 0.014 0.000 0.648 7 V HN 0.506 nan 8.190 nan 0.000 0.447 8 D N -0.084 120.334 120.400 0.030 0.000 2.162 8 D HA -0.091 4.550 4.640 0.001 0.000 0.203 8 D C 2.299 178.650 176.300 0.085 0.000 0.967 8 D CA 1.655 55.686 54.000 0.051 0.000 0.840 8 D CB -0.283 40.534 40.800 0.029 0.000 0.972 8 D HN 0.405 nan 8.370 nan 0.000 0.482 9 T N 1.497 116.083 114.554 0.053 0.000 2.684 9 T HA -0.148 4.202 4.350 0.001 0.000 0.267 9 T C 1.939 176.705 174.700 0.110 0.000 1.036 9 T CA 1.162 63.306 62.100 0.073 0.000 1.148 9 T CB -0.025 68.856 68.868 0.022 0.000 0.863 9 T HN 0.162 nan 8.240 nan 0.000 0.436 10 K N 0.780 121.215 120.400 0.059 0.000 2.026 10 K HA -0.105 4.216 4.320 0.001 0.000 0.208 10 K C 2.476 179.098 176.600 0.037 0.000 1.048 10 K CA 1.368 57.673 56.287 0.031 0.000 0.929 10 K CB -0.111 32.389 32.500 -0.001 0.000 0.713 10 K HN 0.441 nan 8.250 nan 0.000 0.439 11 E N -0.095 120.146 120.200 0.068 0.000 2.072 11 E HA -0.181 4.170 4.350 0.001 0.000 0.191 11 E C 1.819 178.509 176.600 0.150 0.000 0.985 11 E CA 0.936 57.389 56.400 0.088 0.000 0.801 11 E CB -0.105 29.651 29.700 0.092 0.000 0.750 11 E HN 0.222 nan 8.360 nan 0.000 0.452 12 F N 1.093 121.074 119.950 0.051 0.000 2.102 12 F HA -0.204 4.324 4.527 0.001 0.000 0.298 12 F C 1.890 177.752 175.800 0.103 0.000 1.105 12 F CA 0.906 58.954 58.000 0.080 0.000 1.239 12 F CB -0.065 38.956 39.000 0.035 0.000 0.991 12 F HN -0.036 nan 8.300 nan 0.000 0.474 13 L N 0.882 122.167 121.223 0.102 0.000 2.012 13 L HA -0.253 4.088 4.340 0.001 0.000 0.210 13 L C 2.234 179.071 176.870 -0.054 0.000 1.073 13 L CA 1.660 56.497 54.840 -0.005 0.000 0.748 13 L CB -1.612 40.481 42.059 0.057 0.000 0.891 13 L HN 0.189 nan 8.230 nan 0.000 0.431 14 N N -1.578 117.102 118.700 -0.035 0.000 2.188 14 N HA -0.209 4.532 4.740 0.001 0.000 0.184 14 N C 1.993 177.621 175.510 0.196 0.000 1.018 14 N CA 0.933 53.948 53.050 -0.059 0.000 0.858 14 N CB -0.180 38.076 38.487 -0.386 0.000 0.989 14 N HN 0.474 nan 8.380 nan 0.000 0.426 15 H N 0.185 119.290 119.070 0.059 0.000 2.352 15 H HA -0.075 4.481 4.556 0.001 0.000 0.299 15 H C 1.103 176.400 175.328 -0.052 0.000 1.097 15 H CA 1.341 57.417 56.048 0.045 0.000 1.311 15 H CB 0.511 30.232 29.762 -0.069 0.000 1.377 15 H HN 0.248 nan 8.280 nan 0.000 0.504 16 Q N 0.280 119.954 119.800 -0.210 0.000 2.172 16 Q HA -0.060 4.281 4.340 0.001 0.000 0.200 16 Q C 2.734 178.674 176.000 -0.099 0.000 0.964 16 Q CA 0.609 56.300 55.803 -0.187 0.000 0.855 16 Q CB -0.433 28.166 28.738 -0.231 0.000 0.918 16 Q HN 0.354 nan 8.270 nan 0.000 0.444 17 V N 1.647 121.529 119.914 -0.052 0.000 2.252 17 V HA -0.317 3.804 4.120 0.001 0.000 0.249 17 V C 2.430 178.414 176.094 -0.182 0.000 1.056 17 V CA 2.042 64.309 62.300 -0.056 0.000 1.022 17 V CB -1.264 30.603 31.823 0.074 0.000 0.641 17 V HN 0.345 nan 8.190 nan 0.000 0.445 18 A N 0.305 123.117 122.820 -0.013 0.000 1.865 18 A HA -0.277 4.044 4.320 0.001 0.000 0.217 18 A C 2.084 179.542 177.584 -0.211 0.000 1.191 18 A CA 2.300 54.299 52.037 -0.064 0.000 0.623 18 A CB -0.851 18.171 19.000 0.037 0.000 0.826 18 A HN 0.578 nan 8.150 nan 0.000 0.444 19 N N -0.162 118.393 118.700 -0.243 0.000 2.061 19 N HA -0.142 4.598 4.740 0.001 0.000 0.193 19 N C 1.451 176.886 175.510 -0.125 0.000 1.030 19 N CA 1.378 54.307 53.050 -0.203 0.000 0.856 19 N CB -0.504 37.857 38.487 -0.209 0.000 1.023 19 N HN 0.290 nan 8.380 nan 0.000 0.424 20 L N 1.559 122.715 121.223 -0.112 0.000 2.141 20 L HA -0.018 4.323 4.340 0.001 0.000 0.209 20 L C 1.789 178.562 176.870 -0.162 0.000 1.094 20 L CA 1.284 56.092 54.840 -0.053 0.000 0.763 20 L CB -1.148 40.888 42.059 -0.038 0.000 0.908 20 L HN 0.269 nan 8.230 nan 0.000 0.437 21 N N -0.704 117.798 118.700 -0.330 0.000 2.244 21 N HA -0.100 4.640 4.740 0.001 0.000 0.183 21 N C 1.797 177.195 175.510 -0.187 0.000 1.016 21 N CA 1.151 53.961 53.050 -0.401 0.000 0.866 21 N CB 0.333 38.232 38.487 -0.980 0.000 0.980 21 N HN 0.197 nan 8.380 nan 0.000 0.430 22 V N 0.961 120.803 119.914 -0.121 0.000 2.379 22 V HA -0.149 3.971 4.120 0.001 0.000 0.245 22 V C 2.030 178.129 176.094 0.009 0.000 1.044 22 V CA 0.996 63.280 62.300 -0.026 0.000 1.036 22 V CB -0.671 31.143 31.823 -0.015 0.000 0.664 22 V HN 0.149 nan 8.190 nan 0.000 0.453 23 F N 1.392 121.220 119.950 -0.204 0.000 2.171 23 F HA -0.174 4.353 4.527 0.001 0.000 0.300 23 F C 2.484 178.126 175.800 -0.263 0.000 1.090 23 F CA 2.149 59.993 58.000 -0.259 0.000 1.293 23 F CB -0.846 37.948 39.000 -0.345 0.000 1.013 23 F HN 0.112 nan 8.300 nan 0.000 0.486 24 T N -0.380 113.977 114.554 -0.328 0.000 2.737 24 T HA -0.091 4.260 4.350 0.001 0.000 0.265 24 T C 2.229 176.796 174.700 -0.222 0.000 1.038 24 T CA 1.524 63.358 62.100 -0.443 0.000 1.144 24 T CB -0.475 68.126 68.868 -0.446 0.000 0.866 24 T HN 0.069 nan 8.240 nan 0.000 0.434 25 V N 1.753 121.607 119.914 -0.100 0.000 2.343 25 V HA -0.133 3.988 4.120 0.001 0.000 0.247 25 V C 2.524 178.562 176.094 -0.094 0.000 1.051 25 V CA 1.873 64.155 62.300 -0.031 0.000 1.036 25 V CB -0.542 31.315 31.823 0.056 0.000 0.654 25 V HN 0.479 nan 8.190 nan 0.000 0.451 26 K N 0.053 120.397 120.400 -0.094 0.000 2.097 26 K HA -0.167 4.154 4.320 0.001 0.000 0.206 26 K C 2.116 178.603 176.600 -0.188 0.000 1.049 26 K CA 1.697 57.936 56.287 -0.080 0.000 0.933 26 K CB -0.242 32.258 32.500 -0.000 0.000 0.717 26 K HN 0.428 nan 8.250 nan 0.000 0.442 27 I N 0.686 121.041 120.570 -0.360 0.000 2.208 27 I HA -0.307 3.864 4.170 0.001 0.000 0.245 27 I C 2.335 178.223 176.117 -0.381 0.000 1.097 27 I CA 1.168 62.207 61.300 -0.435 0.000 1.363 27 I CB -0.387 37.244 38.000 -0.615 0.000 1.051 27 I HN 0.293 nan 8.210 nan 0.000 0.413 28 H N 0.293 119.040 119.070 -0.537 0.000 2.353 28 H HA -0.214 4.342 4.556 0.001 0.000 0.300 28 H C 2.129 176.867 175.328 -0.983 0.000 1.090 28 H CA 1.580 57.011 56.048 -1.028 0.000 1.327 28 H CB -0.351 28.575 29.762 -1.393 0.000 1.383 28 H HN 0.432 nan 8.280 nan 0.000 0.508 29 Q N 0.304 119.902 119.800 -0.336 0.000 2.096 29 Q HA -0.126 4.215 4.340 0.001 0.000 0.204 29 Q C 2.260 178.307 176.000 0.079 0.000 0.982 29 Q CA 1.684 57.511 55.803 0.040 0.000 0.850 29 Q CB -0.087 28.731 28.738 0.133 0.000 0.901 29 Q HN 0.436 nan 8.270 nan 0.000 0.422 30 I N -0.332 120.219 120.570 -0.033 0.000 2.202 30 I HA -0.263 3.908 4.170 0.001 0.000 0.242 30 I C 2.402 178.524 176.117 0.009 0.000 1.091 30 I CA 1.381 62.677 61.300 -0.006 0.000 1.368 30 I CB -0.485 37.472 38.000 -0.071 0.000 1.058 30 I HN 0.366 nan 8.210 nan 0.000 0.410 31 H N 0.492 119.450 119.070 -0.187 0.000 2.321 31 H HA -0.256 4.300 4.556 0.001 0.000 0.295 31 H C 1.905 177.280 175.328 0.079 0.000 1.102 31 H CA 2.294 58.243 56.048 -0.164 0.000 1.266 31 H CB -0.072 29.466 29.762 -0.373 0.000 1.363 31 H HN 0.292 nan 8.280 nan 0.000 0.492 32 W N -0.704 120.553 121.300 -0.072 0.000 2.443 32 W HA -0.052 4.608 4.660 0.001 0.000 0.296 32 W C 1.663 177.942 176.519 -0.401 0.000 1.202 32 W CA 0.734 57.895 57.345 -0.307 0.000 1.312 32 W CB -1.123 28.048 29.460 -0.481 0.000 1.120 32 W HN 0.301 nan 8.180 nan 0.000 0.536 33 Y N 0.048 120.349 120.300 0.003 0.000 2.478 33 Y HA 0.113 4.663 4.550 0.001 0.000 0.261 33 Y C 1.524 177.351 175.900 -0.122 0.000 1.127 33 Y CA -0.126 57.819 58.100 -0.257 0.000 1.288 33 Y CB -0.721 37.186 38.460 -0.923 0.000 1.084 33 Y HN -0.231 nan 8.280 nan 0.000 0.530 34 M N 0.691 120.373 119.600 0.137 0.000 2.250 34 M HA 0.284 4.765 4.480 0.001 0.000 0.337 34 M C -0.468 175.973 176.300 0.236 0.000 1.161 34 M CA 0.954 56.364 55.300 0.182 0.000 1.088 34 M CB 0.678 33.371 32.600 0.154 0.000 1.639 34 M HN -0.010 nan 8.290 nan 0.000 0.447 35 R N 1.509 122.114 120.500 0.176 0.000 2.774 35 R HA 0.893 5.234 4.340 0.001 0.000 0.272 35 R C -0.655 175.704 176.300 0.098 0.000 1.000 35 R CA -0.500 55.649 56.100 0.082 0.000 0.906 35 R CB 2.456 32.764 30.300 0.014 0.000 1.227 35 R HN 1.130 nan 8.270 nan 0.000 0.468 36 G N -0.265 108.564 108.800 0.049 0.000 2.347 36 G HA2 -0.107 3.854 3.960 0.001 0.000 0.477 36 G HA3 -0.107 3.854 3.960 0.001 0.000 0.477 36 G C -0.255 174.726 174.900 0.136 0.000 1.349 36 G CA -0.786 44.336 45.100 0.037 0.000 1.000 36 G HN 0.816 nan 8.290 nan 0.000 0.605 37 H N -0.238 118.910 119.070 0.131 0.000 2.491 37 H HA -0.013 4.543 4.556 0.001 0.000 0.290 37 H C 2.087 177.537 175.328 0.204 0.000 1.050 37 H CA 1.427 57.565 56.048 0.149 0.000 1.309 37 H CB 0.283 30.115 29.762 0.116 0.000 1.392 37 H HN 0.367 nan 8.280 nan 0.000 0.554 38 N N 0.125 119.026 118.700 0.335 0.000 2.276 38 N HA 0.003 4.743 4.740 0.001 0.000 0.212 38 N C 0.805 176.452 175.510 0.229 0.000 1.127 38 N CA -0.241 52.991 53.050 0.305 0.000 0.834 38 N CB 0.115 38.835 38.487 0.387 0.000 1.014 38 N HN 0.225 nan 8.380 nan 0.000 0.491 39 F N 0.766 120.746 119.950 0.050 0.000 2.065 39 F HA -0.245 4.282 4.527 0.001 0.000 0.298 39 F C 1.352 177.094 175.800 -0.096 0.000 1.112 39 F CA 1.701 59.633 58.000 -0.115 0.000 1.212 39 F CB -0.176 38.618 39.000 -0.344 0.000 0.975 39 F HN -0.007 nan 8.300 nan 0.000 0.476 40 F N 0.495 120.538 119.950 0.155 0.000 2.134 40 F HA -0.184 4.344 4.527 0.001 0.000 0.299 40 F C 2.565 178.355 175.800 -0.017 0.000 1.097 40 F CA 1.894 59.926 58.000 0.053 0.000 1.264 40 F CB -1.431 37.664 39.000 0.158 0.000 1.001 40 F HN -0.074 nan 8.300 nan 0.000 0.479 41 T N 0.411 115.074 114.554 0.182 0.000 2.701 41 T HA -0.109 4.241 4.350 0.001 0.000 0.263 41 T C 2.021 176.722 174.700 0.002 0.000 1.040 41 T CA 0.985 63.139 62.100 0.090 0.000 1.147 41 T CB -0.340 68.587 68.868 0.098 0.000 0.865 41 T HN -0.019 nan 8.240 nan 0.000 0.426 42 L N 0.520 121.716 121.223 -0.045 0.000 2.217 42 L HA 0.038 4.379 4.340 0.001 0.000 0.211 42 L C 2.261 179.067 176.870 -0.107 0.000 1.107 42 L CA 1.611 56.398 54.840 -0.087 0.000 0.783 42 L CB -1.485 40.503 42.059 -0.119 0.000 0.919 42 L HN 0.371 nan 8.230 nan 0.000 0.442 43 H N 0.462 119.310 119.070 -0.370 0.000 2.319 43 H HA -0.216 4.341 4.556 0.001 0.000 0.299 43 H C 2.294 177.591 175.328 -0.052 0.000 1.092 43 H CA 2.335 58.128 56.048 -0.424 0.000 1.302 43 H CB 0.255 29.381 29.762 -1.059 0.000 1.373 43 H HN 0.436 nan 8.280 nan 0.000 0.497 44 E N -0.181 119.983 120.200 -0.061 0.000 2.072 44 E HA -0.201 4.149 4.350 0.001 0.000 0.190 44 E C 2.150 178.715 176.600 -0.058 0.000 0.982 44 E CA 0.936 57.312 56.400 -0.041 0.000 0.803 44 E CB -0.018 29.703 29.700 0.034 0.000 0.755 44 E HN 0.194 nan 8.360 nan 0.000 0.453 45 K N 0.194 120.572 120.400 -0.035 0.000 2.059 45 K HA -0.178 4.143 4.320 0.001 0.000 0.212 45 K C 2.022 178.603 176.600 -0.032 0.000 1.050 45 K CA 1.935 58.217 56.287 -0.008 0.000 0.927 45 K CB -0.132 32.382 32.500 0.023 0.000 0.714 45 K HN 0.200 nan 8.250 nan 0.000 0.447 46 M N 0.843 120.392 119.600 -0.086 0.000 2.213 46 M HA -0.134 4.346 4.480 0.001 0.000 0.263 46 M C 1.375 177.499 176.300 -0.294 0.000 1.062 46 M CA 1.471 56.662 55.300 -0.182 0.000 1.105 46 M CB -0.941 31.568 32.600 -0.151 0.000 1.385 46 M HN 0.130 nan 8.290 nan 0.000 0.417 47 D N 0.884 121.088 120.400 -0.328 0.000 2.117 47 D HA -0.148 4.492 4.640 0.001 0.000 0.197 47 D C 1.560 177.784 176.300 -0.127 0.000 0.987 47 D CA 1.180 54.995 54.000 -0.308 0.000 0.829 47 D CB -0.145 40.507 40.800 -0.246 0.000 0.961 47 D HN 0.308 nan 8.370 nan 0.000 0.460 48 D N 0.095 120.446 120.400 -0.081 0.000 2.084 48 D HA -0.121 4.519 4.640 0.001 0.000 0.194 48 D C 2.246 178.525 176.300 -0.035 0.000 0.990 48 D CA 0.373 54.353 54.000 -0.033 0.000 0.826 48 D CB -0.421 40.381 40.800 0.004 0.000 0.971 48 D HN 0.112 nan 8.370 nan 0.000 0.453 49 L N 0.159 121.356 121.223 -0.044 0.000 2.043 49 L HA -0.208 4.133 4.340 0.001 0.000 0.212 49 L C 2.345 179.182 176.870 -0.054 0.000 1.075 49 L CA 1.361 56.187 54.840 -0.023 0.000 0.752 49 L CB -0.931 41.043 42.059 -0.142 0.000 0.891 49 L HN 0.107 nan 8.230 nan 0.000 0.432 50 Y N -0.439 119.681 120.300 -0.301 0.000 2.128 50 Y HA -0.299 4.251 4.550 0.001 0.000 0.284 50 Y C 2.754 178.500 175.900 -0.257 0.000 1.154 50 Y CA 1.993 59.855 58.100 -0.396 0.000 1.149 50 Y CB -0.313 37.802 38.460 -0.575 0.000 0.976 50 Y HN 0.125 nan 8.280 nan 0.000 0.505 51 S N -0.128 115.501 115.700 -0.119 0.000 2.359 51 S HA -0.260 4.210 4.470 0.001 0.000 0.224 51 S C 1.988 176.462 174.600 -0.209 0.000 1.035 51 S CA 1.577 59.693 58.200 -0.141 0.000 1.018 51 S CB -0.431 62.738 63.200 -0.051 0.000 0.876 51 S HN 0.652 nan 8.310 nan 0.000 0.448 52 E N -0.114 119.967 120.200 -0.198 0.000 2.072 52 E HA -0.118 4.232 4.350 0.001 0.000 0.191 52 E C 1.489 177.824 176.600 -0.441 0.000 0.985 52 E CA 1.027 57.250 56.400 -0.295 0.000 0.801 52 E CB -0.150 29.363 29.700 -0.311 0.000 0.750 52 E HN 0.553 nan 8.360 nan 0.000 0.452 53 F N 0.105 119.874 119.950 -0.302 0.000 2.456 53 F HA 0.139 4.666 4.527 0.001 0.000 0.298 53 F C 2.254 177.828 175.800 -0.377 0.000 1.104 53 F CA 0.784 58.594 58.000 -0.316 0.000 1.435 53 F CB -0.136 38.685 39.000 -0.297 0.000 1.078 53 F HN 0.137 nan 8.300 nan 0.000 0.546 54 G N -0.306 108.287 108.800 -0.346 0.000 2.408 54 G HA2 -0.278 3.683 3.960 0.001 0.000 0.217 54 G HA3 -0.278 3.683 3.960 0.001 0.000 0.217 54 G C 1.481 176.240 174.900 -0.235 0.000 1.150 54 G CA 0.954 45.835 45.100 -0.364 0.000 0.776 54 G HN 0.316 nan 8.290 nan 0.000 0.542 55 E N 0.691 120.754 120.200 -0.227 0.000 2.072 55 E HA -0.102 4.249 4.350 0.001 0.000 0.191 55 E C 2.460 178.941 176.600 -0.198 0.000 0.985 55 E CA 1.277 57.576 56.400 -0.168 0.000 0.801 55 E CB -0.401 29.215 29.700 -0.140 0.000 0.750 55 E HN 0.527 nan 8.360 nan 0.000 0.452 56 Q N -0.498 119.074 119.800 -0.380 0.000 2.112 56 Q HA -0.213 4.127 4.340 0.001 0.000 0.206 56 Q C 2.174 178.019 176.000 -0.258 0.000 0.987 56 Q CA 1.757 57.168 55.803 -0.653 0.000 0.858 56 Q CB -0.283 27.928 28.738 -0.877 0.000 0.905 56 Q HN 0.414 nan 8.270 nan 0.000 0.420 57 M N 0.722 120.223 119.600 -0.165 0.000 2.067 57 M HA -0.201 4.280 4.480 0.001 0.000 0.260 57 M C 1.397 177.669 176.300 -0.048 0.000 1.069 57 M CA 1.818 57.061 55.300 -0.095 0.000 1.117 57 M CB -0.489 32.027 32.600 -0.141 0.000 1.334 57 M HN 0.084 nan 8.290 nan 0.000 0.407 58 D N -0.021 120.348 120.400 -0.052 0.000 2.144 58 D HA -0.152 4.488 4.640 0.001 0.000 0.199 58 D C 1.833 178.150 176.300 0.028 0.000 0.984 58 D CA 1.344 55.337 54.000 -0.012 0.000 0.834 58 D CB 0.069 40.857 40.800 -0.020 0.000 0.955 58 D HN 0.483 nan 8.370 nan 0.000 0.465 59 E N -0.520 119.718 120.200 0.063 0.000 2.047 59 E HA -0.126 4.225 4.350 0.001 0.000 0.191 59 E C 2.298 178.983 176.600 0.142 0.000 0.987 59 E CA 0.752 57.234 56.400 0.137 0.000 0.799 59 E CB 0.073 29.953 29.700 0.301 0.000 0.752 59 E HN 0.143 nan 8.360 nan 0.000 0.449 60 V N 1.516 121.534 119.914 0.173 0.000 2.287 60 V HA -0.321 3.799 4.120 0.001 0.000 0.248 60 V C 2.369 178.499 176.094 0.059 0.000 1.053 60 V CA 2.007 64.387 62.300 0.133 0.000 1.027 60 V CB -0.771 31.123 31.823 0.118 0.000 0.646 60 V HN 0.330 nan 8.190 nan 0.000 0.447 61 A N -0.553 122.291 122.820 0.040 0.000 1.908 61 A HA -0.264 4.057 4.320 0.001 0.000 0.218 61 A C 2.162 179.761 177.584 0.024 0.000 1.181 61 A CA 2.042 54.096 52.037 0.028 0.000 0.627 61 A CB -0.482 18.537 19.000 0.031 0.000 0.818 61 A HN 0.652 nan 8.150 nan 0.000 0.445 62 E N -1.256 118.962 120.200 0.030 0.000 2.216 62 E HA -0.141 4.210 4.350 0.001 0.000 0.192 62 E C 2.221 178.832 176.600 0.018 0.000 0.988 62 E CA 0.774 57.188 56.400 0.023 0.000 0.834 62 E CB -0.059 29.656 29.700 0.025 0.000 0.772 62 E HN 0.448 nan 8.360 nan 0.000 0.479 63 R N 1.336 121.850 120.500 0.024 0.000 2.081 63 R HA -0.136 4.205 4.340 0.001 0.000 0.235 63 R C 2.132 178.436 176.300 0.007 0.000 1.131 63 R CA 0.941 57.048 56.100 0.012 0.000 0.960 63 R CB -0.752 29.555 30.300 0.011 0.000 0.856 63 R HN 0.172 nan 8.270 nan 0.000 0.436 64 L N -0.068 121.160 121.223 0.009 0.000 2.012 64 L HA -0.118 4.223 4.340 0.001 0.000 0.210 64 L C 1.812 178.676 176.870 -0.010 0.000 1.073 64 L CA 1.711 56.549 54.840 -0.004 0.000 0.748 64 L CB -0.864 41.185 42.059 -0.016 0.000 0.891 64 L HN 0.245 nan 8.230 nan 0.000 0.431 65 L N 0.011 121.231 121.223 -0.005 0.000 2.042 65 L HA -0.158 4.182 4.340 0.001 0.000 0.210 65 L C 2.690 179.557 176.870 -0.004 0.000 1.076 65 L CA 2.105 56.943 54.840 -0.005 0.000 0.749 65 L CB -1.885 40.176 42.059 0.003 0.000 0.893 65 L HN 0.435 nan 8.230 nan 0.000 0.432 66 A N -0.347 122.472 122.820 -0.002 0.000 2.015 66 A HA -0.111 4.209 4.320 0.001 0.000 0.219 66 A C 1.907 179.487 177.584 -0.006 0.000 1.163 66 A CA 1.383 53.418 52.037 -0.003 0.000 0.646 66 A CB -0.703 18.296 19.000 -0.003 0.000 0.806 66 A HN 0.574 nan 8.150 nan 0.000 0.448 67 I N -4.853 115.713 120.570 -0.007 0.000 3.861 67 I HA 0.484 4.655 4.170 0.001 0.000 0.329 67 I C 1.012 177.124 176.117 -0.009 0.000 1.321 67 I CA 0.509 61.804 61.300 -0.008 0.000 1.126 67 I CB -0.298 37.698 38.000 -0.007 0.000 1.018 67 I HN 0.299 nan 8.210 nan 0.000 0.407 68 G N 1.121 109.915 108.800 -0.009 0.000 2.132 68 G HA2 -0.193 3.768 3.960 0.001 0.000 0.234 68 G HA3 -0.193 3.768 3.960 0.001 0.000 0.234 68 G C 0.450 175.340 174.900 -0.017 0.000 0.989 68 G CA -0.182 44.912 45.100 -0.011 0.000 0.676 68 G HN 0.840 nan 8.290 nan 0.000 0.522 69 G N -0.781 108.006 108.800 -0.022 0.000 2.547 69 G HA2 0.610 4.571 3.960 0.001 0.000 0.291 69 G HA3 0.610 4.571 3.960 0.001 0.000 0.291 69 G C -0.074 174.798 174.900 -0.047 0.000 1.211 69 G CA 0.386 45.462 45.100 -0.039 0.000 0.950 69 G HN 0.923 nan 8.290 nan 0.000 0.504 70 S N 1.956 117.609 115.700 -0.079 0.000 2.745 70 S HA 0.423 4.894 4.470 0.001 0.000 0.283 70 S C -2.622 171.893 174.600 -0.142 0.000 1.170 70 S CA -0.690 57.463 58.200 -0.079 0.000 1.119 70 S CB 1.974 65.137 63.200 -0.062 0.000 1.035 70 S HN 0.547 nan 8.310 nan 0.000 0.483 71 P HA 0.177 nan 4.420 nan 0.000 0.268 71 P C -0.467 176.823 177.300 -0.017 0.000 1.204 71 P CA -0.392 62.660 63.100 -0.080 0.000 0.768 71 P CB 0.183 31.900 31.700 0.028 0.000 0.842 72 F N 1.352 121.379 119.950 0.128 0.000 2.629 72 F HA 0.027 4.554 4.527 0.001 0.000 0.377 72 F C 1.667 177.583 175.800 0.193 0.000 1.101 72 F CA 0.903 58.980 58.000 0.127 0.000 1.301 72 F CB -0.434 38.698 39.000 0.221 0.000 1.062 72 F HN 0.344 nan 8.300 nan 0.000 0.583 73 S N -0.691 115.100 115.700 0.152 0.000 3.025 73 S HA 0.341 4.811 4.470 0.001 0.000 0.251 73 S C -0.292 174.206 174.600 -0.170 0.000 0.954 73 S CA -0.035 58.218 58.200 0.088 0.000 1.092 73 S CB -0.221 63.042 63.200 0.106 0.000 1.079 73 S HN 0.758 nan 8.310 nan 0.000 0.543 74 T N -1.554 112.612 114.554 -0.646 0.000 2.894 74 T HA 0.641 4.992 4.350 0.001 0.000 0.309 74 T C 0.519 174.611 174.700 -1.014 0.000 1.208 74 T CA -0.821 60.943 62.100 -0.560 0.000 1.016 74 T CB 0.980 69.669 68.868 -0.299 0.000 1.192 74 T HN -0.068 nan 8.240 nan 0.000 0.491 75 L N 1.296 122.258 121.223 -0.435 0.000 2.079 75 L HA 0.083 4.423 4.340 0.001 0.000 0.210 75 L C 2.765 179.511 176.870 -0.207 0.000 1.081 75 L CA 1.799 56.531 54.840 -0.180 0.000 0.752 75 L CB -0.639 41.432 42.059 0.021 0.000 0.896 75 L HN 0.876 nan 8.230 nan 0.000 0.433 76 K N -0.101 120.167 120.400 -0.221 0.000 2.026 76 K HA -0.216 4.105 4.320 0.001 0.000 0.208 76 K C 1.997 178.457 176.600 -0.233 0.000 1.048 76 K CA 1.685 57.871 56.287 -0.168 0.000 0.929 76 K CB -0.038 32.384 32.500 -0.129 0.000 0.713 76 K HN 0.351 nan 8.250 nan 0.000 0.439 77 E N -0.453 119.525 120.200 -0.369 0.000 2.077 77 E HA -0.163 4.188 4.350 0.001 0.000 0.193 77 E C 1.895 178.211 176.600 -0.473 0.000 0.989 77 E CA 1.295 57.409 56.400 -0.478 0.000 0.800 77 E CB -0.131 29.304 29.700 -0.441 0.000 0.746 77 E HN 0.266 nan 8.360 nan 0.000 0.452 78 F N 0.796 120.617 119.950 -0.215 0.000 2.102 78 F HA -0.160 4.368 4.527 0.001 0.000 0.298 78 F C 2.162 177.860 175.800 -0.170 0.000 1.105 78 F CA 0.852 58.745 58.000 -0.178 0.000 1.239 78 F CB -0.970 37.988 39.000 -0.069 0.000 0.991 78 F HN -0.002 nan 8.300 nan 0.000 0.474 79 L N -0.183 121.058 121.223 0.030 0.000 2.046 79 L HA -0.207 4.134 4.340 0.001 0.000 0.208 79 L C 2.328 179.164 176.870 -0.056 0.000 1.077 79 L CA 1.472 56.307 54.840 -0.008 0.000 0.747 79 L CB -0.702 41.354 42.059 -0.006 0.000 0.896 79 L HN 0.165 nan 8.230 nan 0.000 0.432 80 E N -0.098 120.032 120.200 -0.116 0.000 2.204 80 E HA -0.205 4.145 4.350 0.001 0.000 0.195 80 E C 1.433 177.965 176.600 -0.112 0.000 0.990 80 E CA 1.422 57.751 56.400 -0.119 0.000 0.821 80 E CB -0.026 29.577 29.700 -0.162 0.000 0.750 80 E HN 0.564 nan 8.360 nan 0.000 0.477 81 N N -0.603 117.998 118.700 -0.165 0.000 2.397 81 N HA 0.136 4.876 4.740 0.001 0.000 0.190 81 N C -0.242 175.267 175.510 -0.002 0.000 1.099 81 N CA 0.137 53.130 53.050 -0.095 0.000 0.876 81 N CB 0.681 38.979 38.487 -0.314 0.000 1.143 81 N HN -0.015 nan 8.380 nan 0.000 0.468 82 A N 0.595 123.370 122.820 -0.076 0.000 2.498 82 A HA 0.232 4.552 4.320 0.001 0.000 0.239 82 A C 1.157 178.726 177.584 -0.025 0.000 1.068 82 A CA 0.064 52.012 52.037 -0.149 0.000 0.766 82 A CB 0.171 19.112 19.000 -0.098 0.000 1.003 82 A HN 0.342 nan 8.150 nan 0.000 0.497 83 S N 1.173 116.858 115.700 -0.024 0.000 2.517 83 S HA 0.111 4.582 4.470 0.001 0.000 0.214 83 S C 0.442 175.040 174.600 -0.003 0.000 0.991 83 S CA 0.244 58.494 58.200 0.084 0.000 0.906 83 S CB -0.361 62.975 63.200 0.227 0.000 0.789 83 S HN 0.467 nan 8.310 nan 0.000 0.513 84 V N 3.321 123.195 119.914 -0.066 0.000 2.585 84 V HA 0.199 4.320 4.120 0.001 0.000 0.296 84 V C 0.289 176.356 176.094 -0.044 0.000 1.035 84 V CA 0.102 62.352 62.300 -0.083 0.000 1.084 84 V CB 0.713 32.462 31.823 -0.123 0.000 0.953 84 V HN 0.432 nan 8.190 nan 0.000 0.483 85 E N 4.327 124.504 120.200 -0.037 0.000 2.204 85 E HA 0.459 4.809 4.350 0.001 0.000 0.276 85 E C -0.400 176.197 176.600 -0.005 0.000 0.974 85 E CA -0.404 55.986 56.400 -0.016 0.000 0.815 85 E CB 2.141 31.832 29.700 -0.016 0.000 1.119 85 E HN 0.890 nan 8.360 nan 0.000 0.393 86 E N 0.173 120.378 120.200 0.008 0.000 2.336 86 E HA 0.822 5.173 4.350 0.001 0.000 0.267 86 E C -1.391 175.222 176.600 0.022 0.000 0.906 86 E CA -1.293 55.120 56.400 0.023 0.000 0.781 86 E CB 2.010 31.732 29.700 0.037 0.000 1.261 86 E HN 0.347 nan 8.360 nan 0.000 0.436 87 A N 1.942 124.780 122.820 0.029 0.000 2.488 87 A HA 0.592 4.912 4.320 0.001 0.000 0.298 87 A C -2.679 174.926 177.584 0.035 0.000 1.044 87 A CA -1.430 50.618 52.037 0.018 0.000 0.693 87 A CB 1.055 20.053 19.000 -0.004 0.000 1.272 87 A HN 0.589 nan 8.150 nan 0.000 0.402 88 P HA 0.107 nan 4.420 nan 0.000 0.269 88 P C -1.029 176.276 177.300 0.009 0.000 1.215 88 P CA 0.143 63.272 63.100 0.048 0.000 0.780 88 P CB 0.313 32.034 31.700 0.035 0.000 0.898 89 Y N 1.697 121.904 120.300 -0.155 0.000 2.539 89 Y HA 0.131 4.681 4.550 0.001 0.000 0.352 89 Y C 1.561 177.305 175.900 -0.261 0.000 1.004 89 Y CA 0.659 58.568 58.100 -0.319 0.000 1.278 89 Y CB 0.381 38.353 38.460 -0.814 0.000 1.136 89 Y HN 0.447 nan 8.280 nan 0.000 0.528 90 T N 1.232 115.554 114.554 -0.387 0.000 3.026 90 T HA 0.174 4.524 4.350 0.001 0.000 0.245 90 T C 0.102 174.633 174.700 -0.282 0.000 1.004 90 T CA -0.167 61.794 62.100 -0.232 0.000 1.069 90 T CB 0.163 68.944 68.868 -0.145 0.000 1.005 90 T HN 0.418 nan 8.240 nan 0.000 0.472 91 K N 1.769 121.896 120.400 -0.454 0.000 2.426 91 K HA 0.536 4.857 4.320 0.001 0.000 0.251 91 K C -3.360 172.949 176.600 -0.485 0.000 0.941 91 K CA -2.303 53.781 56.287 -0.337 0.000 0.808 91 K CB 1.347 33.724 32.500 -0.206 0.000 1.265 91 K HN -0.060 nan 8.250 nan 0.000 0.432 92 P HA 0.091 nan 4.420 nan 0.000 0.265 92 P C -1.042 176.223 177.300 -0.058 0.000 1.187 92 P CA 0.034 63.114 63.100 -0.033 0.000 0.766 92 P CB 0.417 32.145 31.700 0.048 0.000 0.820 93 K N 0.758 121.228 120.400 0.116 0.000 2.375 93 K HA 0.414 4.734 4.320 0.001 0.000 0.249 93 K C -0.068 176.616 176.600 0.139 0.000 0.942 93 K CA -0.618 55.727 56.287 0.097 0.000 0.806 93 K CB 1.501 34.063 32.500 0.104 0.000 1.227 93 K HN 0.310 nan 8.250 nan 0.000 0.430 94 T N 2.322 116.932 114.554 0.094 0.000 2.856 94 T HA -0.025 4.325 4.350 0.001 0.000 0.306 94 T C 1.308 176.087 174.700 0.131 0.000 1.062 94 T CA -0.338 61.820 62.100 0.097 0.000 1.083 94 T CB 0.417 69.328 68.868 0.070 0.000 0.984 94 T HN 0.591 nan 8.240 nan 0.000 0.542 95 M N 1.456 121.146 119.600 0.149 0.000 2.106 95 M HA -0.139 4.342 4.480 0.001 0.000 0.259 95 M C 1.415 177.856 176.300 0.235 0.000 1.068 95 M CA 1.816 57.234 55.300 0.196 0.000 1.100 95 M CB -0.727 32.027 32.600 0.256 0.000 1.351 95 M HN 0.558 nan 8.290 nan 0.000 0.404 96 D N -0.549 119.985 120.400 0.225 0.000 2.144 96 D HA -0.166 4.475 4.640 0.001 0.000 0.199 96 D C 2.053 178.442 176.300 0.147 0.000 0.984 96 D CA 1.278 55.409 54.000 0.218 0.000 0.834 96 D CB -0.273 40.607 40.800 0.134 0.000 0.955 96 D HN 0.561 nan 8.370 nan 0.000 0.465 97 Q N -0.321 119.545 119.800 0.109 0.000 2.124 97 Q HA -0.045 4.296 4.340 0.001 0.000 0.202 97 Q C 2.319 178.364 176.000 0.075 0.000 0.977 97 Q CA 0.662 56.512 55.803 0.077 0.000 0.850 97 Q CB 0.008 28.782 28.738 0.060 0.000 0.901 97 Q HN 0.320 nan 8.270 nan 0.000 0.429 98 L N -0.407 120.872 121.223 0.094 0.000 2.109 98 L HA -0.142 4.199 4.340 0.001 0.000 0.207 98 L C 2.271 179.149 176.870 0.012 0.000 1.086 98 L CA 0.543 55.425 54.840 0.070 0.000 0.760 98 L CB -0.244 41.869 42.059 0.090 0.000 0.910 98 L HN 0.323 nan 8.230 nan 0.000 0.437 99 M N -0.637 118.986 119.600 0.038 0.000 2.296 99 M HA -0.148 4.333 4.480 0.001 0.000 0.265 99 M C 2.025 178.330 176.300 0.009 0.000 1.064 99 M CA 1.449 56.747 55.300 -0.004 0.000 1.109 99 M CB -0.902 31.772 32.600 0.122 0.000 1.396 99 M HN 0.250 nan 8.290 nan 0.000 0.430 100 E N 0.134 120.364 120.200 0.051 0.000 2.106 100 E HA -0.208 4.143 4.350 0.001 0.000 0.192 100 E C 1.626 178.221 176.600 -0.009 0.000 0.984 100 E CA 1.174 57.594 56.400 0.034 0.000 0.806 100 E CB -0.035 29.693 29.700 0.047 0.000 0.750 100 E HN 0.404 nan 8.360 nan 0.000 0.458 101 D N 0.740 121.131 120.400 -0.015 0.000 2.144 101 D HA -0.139 4.501 4.640 0.001 0.000 0.200 101 D C 1.892 178.150 176.300 -0.070 0.000 0.978 101 D CA 0.619 54.600 54.000 -0.031 0.000 0.833 101 D CB -0.060 40.736 40.800 -0.006 0.000 0.961 101 D HN 0.102 nan 8.370 nan 0.000 0.470 102 L N -0.126 121.035 121.223 -0.105 0.000 1.994 102 L HA -0.160 4.180 4.340 0.001 0.000 0.208 102 L C 2.379 179.128 176.870 -0.202 0.000 1.071 102 L CA 1.108 55.844 54.840 -0.173 0.000 0.745 102 L CB -0.351 41.490 42.059 -0.362 0.000 0.892 102 L HN 0.002 nan 8.230 nan 0.000 0.431 103 V N 0.157 119.975 119.914 -0.159 0.000 2.295 103 V HA -0.238 3.883 4.120 0.001 0.000 0.246 103 V C 2.687 178.723 176.094 -0.097 0.000 1.049 103 V CA 1.885 64.130 62.300 -0.091 0.000 1.024 103 V CB -1.326 30.501 31.823 0.007 0.000 0.648 103 V HN 0.668 nan 8.190 nan 0.000 0.447 104 G N -0.357 108.392 108.800 -0.086 0.000 2.469 104 G HA2 -0.274 3.686 3.960 0.001 0.000 0.219 104 G HA3 -0.274 3.686 3.960 0.001 0.000 0.219 104 G C 1.661 176.467 174.900 -0.156 0.000 1.150 104 G CA 1.705 46.752 45.100 -0.089 0.000 0.763 104 G HN 0.502 nan 8.290 nan 0.000 0.561 105 T N 1.040 115.454 114.554 -0.233 0.000 2.904 105 T HA 0.075 4.426 4.350 0.001 0.000 0.267 105 T C 2.402 176.747 174.700 -0.592 0.000 1.059 105 T CA 0.578 62.433 62.100 -0.408 0.000 1.137 105 T CB -0.072 68.506 68.868 -0.482 0.000 0.879 105 T HN 0.153 nan 8.240 nan 0.000 0.467 106 L N 0.581 121.508 121.223 -0.493 0.000 2.109 106 L HA -0.028 4.312 4.340 0.001 0.000 0.207 106 L C 2.714 179.443 176.870 -0.234 0.000 1.086 106 L CA 1.282 55.877 54.840 -0.407 0.000 0.760 106 L CB -0.440 41.502 42.059 -0.195 0.000 0.910 106 L HN 0.276 nan 8.230 nan 0.000 0.437 107 E N 0.165 120.273 120.200 -0.153 0.000 2.077 107 E HA -0.262 4.089 4.350 0.001 0.000 0.193 107 E C 2.210 178.751 176.600 -0.098 0.000 0.989 107 E CA 1.123 57.474 56.400 -0.082 0.000 0.800 107 E CB -0.138 29.537 29.700 -0.042 0.000 0.746 107 E HN 0.384 nan 8.360 nan 0.000 0.452 108 L N 0.818 121.954 121.223 -0.144 0.000 2.012 108 L HA -0.225 4.116 4.340 0.001 0.000 0.210 108 L C 2.203 178.995 176.870 -0.129 0.000 1.073 108 L CA 1.336 56.104 54.840 -0.120 0.000 0.748 108 L CB -0.091 41.879 42.059 -0.147 0.000 0.891 108 L HN 0.150 nan 8.230 nan 0.000 0.431 109 L N -0.518 120.542 121.223 -0.271 0.000 2.093 109 L HA -0.195 4.145 4.340 0.001 0.000 0.208 109 L C 2.861 179.527 176.870 -0.339 0.000 1.085 109 L CA 1.252 55.873 54.840 -0.366 0.000 0.755 109 L CB -0.554 41.133 42.059 -0.621 0.000 0.904 109 L HN 0.332 nan 8.230 nan 0.000 0.435 110 R N 0.372 120.742 120.500 -0.217 0.000 2.094 110 R HA -0.210 4.130 4.340 0.001 0.000 0.239 110 R C 1.776 178.110 176.300 0.057 0.000 1.137 110 R CA 2.262 58.324 56.100 -0.063 0.000 0.943 110 R CB -0.268 30.025 30.300 -0.012 0.000 0.850 110 R HN 0.358 nan 8.270 nan 0.000 0.433 111 D N 0.232 120.660 120.400 0.047 0.000 2.117 111 D HA -0.130 4.510 4.640 0.001 0.000 0.198 111 D C 1.855 178.249 176.300 0.156 0.000 0.982 111 D CA 1.205 55.256 54.000 0.085 0.000 0.828 111 D CB -0.219 40.613 40.800 0.053 0.000 0.967 111 D HN 0.457 nan 8.370 nan 0.000 0.464 112 E N -0.159 120.167 120.200 0.211 0.000 2.077 112 E HA -0.168 4.182 4.350 0.001 0.000 0.193 112 E C 2.066 179.048 176.600 0.636 0.000 0.989 112 E CA 0.647 57.280 56.400 0.388 0.000 0.800 112 E CB -0.152 29.776 29.700 0.381 0.000 0.746 112 E HN 0.310 nan 8.360 nan 0.000 0.452 113 Y N 1.183 121.695 120.300 0.353 0.000 2.207 113 Y HA -0.220 4.331 4.550 0.001 0.000 0.287 113 Y C 2.540 178.521 175.900 0.136 0.000 1.156 113 Y CA 1.282 59.603 58.100 0.368 0.000 1.182 113 Y CB -0.734 37.898 38.460 0.287 0.000 0.979 113 Y HN 0.087 nan 8.280 nan 0.000 0.521 114 Q N 0.531 120.488 119.800 0.260 0.000 2.124 114 Q HA -0.201 4.139 4.340 0.001 0.000 0.202 114 Q C 1.954 177.962 176.000 0.015 0.000 0.977 114 Q CA 1.917 57.787 55.803 0.111 0.000 0.850 114 Q CB -0.273 28.521 28.738 0.093 0.000 0.901 114 Q HN 0.555 nan 8.270 nan 0.000 0.429 115 Q N -1.176 118.636 119.800 0.019 0.000 2.119 115 Q HA -0.039 4.302 4.340 0.001 0.000 0.201 115 Q C 1.983 177.777 176.000 -0.344 0.000 0.972 115 Q CA 1.107 56.862 55.803 -0.080 0.000 0.847 115 Q CB -0.304 28.446 28.738 0.021 0.000 0.903 115 Q HN 0.583 nan 8.270 nan 0.000 0.433 116 G N 0.900 109.268 108.800 -0.721 0.000 2.422 116 G HA2 -0.215 3.746 3.960 0.001 0.000 0.218 116 G HA3 -0.215 3.746 3.960 0.001 0.000 0.218 116 G C 1.391 175.944 174.900 -0.578 0.000 1.146 116 G CA 0.517 44.762 45.100 -1.426 0.000 0.769 116 G HN 0.208 nan 8.290 nan 0.000 0.547 117 I N 0.331 120.731 120.570 -0.283 0.000 2.202 117 I HA -0.103 4.068 4.170 0.001 0.000 0.242 117 I C 2.747 178.784 176.117 -0.134 0.000 1.091 117 I CA 1.146 62.356 61.300 -0.150 0.000 1.368 117 I CB -0.192 37.776 38.000 -0.053 0.000 1.058 117 I HN 0.202 nan 8.210 nan 0.000 0.410 118 E N 0.499 120.623 120.200 -0.125 0.000 2.058 118 E HA -0.271 4.079 4.350 0.001 0.000 0.194 118 E C 2.078 178.606 176.600 -0.120 0.000 0.997 118 E CA 1.313 57.653 56.400 -0.099 0.000 0.801 118 E CB -0.194 29.461 29.700 -0.075 0.000 0.746 118 E HN 0.289 nan 8.360 nan 0.000 0.450 119 L N 1.023 122.137 121.223 -0.182 0.000 1.989 119 L HA -0.195 4.145 4.340 0.001 0.000 0.211 119 L C 2.480 179.269 176.870 -0.135 0.000 1.071 119 L CA 2.511 57.250 54.840 -0.169 0.000 0.749 119 L CB -0.971 40.937 42.059 -0.252 0.000 0.890 119 L HN 0.241 nan 8.230 nan 0.000 0.431 120 T N -3.982 110.475 114.554 -0.162 0.000 2.821 120 T HA -0.179 4.172 4.350 0.001 0.000 0.267 120 T C 1.751 176.401 174.700 -0.083 0.000 1.046 120 T CA 1.056 63.088 62.100 -0.113 0.000 1.139 120 T CB -0.718 68.077 68.868 -0.122 0.000 0.871 120 T HN 0.405 nan 8.240 nan 0.000 0.454 121 D N 1.618 121.967 120.400 -0.085 0.000 2.123 121 D HA -0.094 4.547 4.640 0.001 0.000 0.196 121 D C 2.125 178.394 176.300 -0.052 0.000 0.992 121 D CA 1.220 55.183 54.000 -0.063 0.000 0.833 121 D CB -0.195 40.570 40.800 -0.058 0.000 0.954 121 D HN 0.450 nan 8.370 nan 0.000 0.455 122 K N -0.255 120.112 120.400 -0.055 0.000 2.228 122 K HA 0.019 4.339 4.320 0.001 0.000 0.202 122 K C 1.826 178.403 176.600 -0.037 0.000 1.051 122 K CA 0.678 56.940 56.287 -0.043 0.000 0.960 122 K CB 0.157 32.632 32.500 -0.042 0.000 0.743 122 K HN 0.266 nan 8.250 nan 0.000 0.458 123 E N -0.379 119.796 120.200 -0.042 0.000 2.478 123 E HA 0.020 4.371 4.350 0.001 0.000 0.194 123 E C 0.663 177.244 176.600 -0.031 0.000 1.045 123 E CA 0.360 56.740 56.400 -0.033 0.000 0.868 123 E CB 0.503 30.183 29.700 -0.033 0.000 0.885 123 E HN 0.430 nan 8.360 nan 0.000 0.505 124 G N 2.901 111.680 108.800 -0.035 0.000 2.147 124 G HA2 -0.249 3.712 3.960 0.001 0.000 0.244 124 G HA3 -0.249 3.712 3.960 0.001 0.000 0.244 124 G C -0.143 174.737 174.900 -0.033 0.000 1.005 124 G CA 0.342 45.423 45.100 -0.032 0.000 0.713 124 G HN 0.253 nan 8.290 nan 0.000 0.515 125 D N 0.409 120.785 120.400 -0.039 0.000 2.435 125 D HA 0.251 4.891 4.640 0.001 0.000 0.230 125 D C 1.513 177.785 176.300 -0.048 0.000 1.215 125 D CA -0.449 53.528 54.000 -0.039 0.000 0.947 125 D CB -0.223 40.555 40.800 -0.037 0.000 1.048 125 D HN 0.253 nan 8.370 nan 0.000 0.512 126 N N 2.223 120.897 118.700 -0.043 0.000 2.250 126 N HA -0.097 4.644 4.740 0.001 0.000 0.181 126 N C 1.771 177.247 175.510 -0.056 0.000 1.017 126 N CA 0.563 53.585 53.050 -0.047 0.000 0.866 126 N CB 0.381 38.845 38.487 -0.039 0.000 0.985 126 N HN 0.248 nan 8.380 nan 0.000 0.429 127 V N 1.571 121.454 119.914 -0.053 0.000 2.237 127 V HA -0.223 3.897 4.120 0.001 0.000 0.245 127 V C 2.320 178.363 176.094 -0.084 0.000 1.046 127 V CA 1.880 64.143 62.300 -0.062 0.000 1.007 127 V CB -1.055 30.739 31.823 -0.048 0.000 0.638 127 V HN 0.325 nan 8.190 nan 0.000 0.445 128 T N 0.145 114.655 114.554 -0.073 0.000 2.720 128 T HA -0.250 4.101 4.350 0.001 0.000 0.268 128 T C 1.888 176.520 174.700 -0.113 0.000 1.037 128 T CA 1.777 63.826 62.100 -0.084 0.000 1.144 128 T CB -0.579 68.260 68.868 -0.047 0.000 0.864 128 T HN 0.556 nan 8.240 nan 0.000 0.444 129 N N 1.047 119.689 118.700 -0.097 0.000 2.018 129 N HA -0.206 4.534 4.740 0.001 0.000 0.196 129 N C 1.388 176.832 175.510 -0.110 0.000 1.043 129 N CA 1.968 54.958 53.050 -0.100 0.000 0.856 129 N CB -0.241 38.199 38.487 -0.079 0.000 1.042 129 N HN 0.211 nan 8.380 nan 0.000 0.423 130 D N 0.591 120.927 120.400 -0.107 0.000 2.182 130 D HA -0.148 4.493 4.640 0.001 0.000 0.201 130 D C 1.924 178.110 176.300 -0.189 0.000 0.986 130 D CA 0.591 54.521 54.000 -0.116 0.000 0.847 130 D CB -0.244 40.500 40.800 -0.092 0.000 0.942 130 D HN 0.425 nan 8.370 nan 0.000 0.467 131 M N -0.302 119.143 119.600 -0.258 0.000 2.067 131 M HA -0.180 4.301 4.480 0.001 0.000 0.260 131 M C 1.550 177.426 176.300 -0.707 0.000 1.069 131 M CA 1.161 56.163 55.300 -0.498 0.000 1.117 131 M CB -0.009 32.324 32.600 -0.445 0.000 1.334 131 M HN -0.019 nan 8.290 nan 0.000 0.407 132 L N 0.897 121.875 121.223 -0.410 0.000 2.079 132 L HA -0.172 4.168 4.340 0.001 0.000 0.210 132 L C 2.247 179.111 176.870 -0.010 0.000 1.081 132 L CA 1.729 56.444 54.840 -0.209 0.000 0.752 132 L CB -1.066 40.918 42.059 -0.125 0.000 0.896 132 L HN 0.406 nan 8.230 nan 0.000 0.433 133 I N -0.980 119.555 120.570 -0.058 0.000 2.226 133 I HA -0.320 3.851 4.170 0.001 0.000 0.245 133 I C 2.537 178.672 176.117 0.029 0.000 1.100 133 I CA 1.234 62.538 61.300 0.006 0.000 1.374 133 I CB -0.481 37.503 38.000 -0.026 0.000 1.057 133 I HN 0.222 nan 8.210 nan 0.000 0.413 134 A N 0.821 123.606 122.820 -0.059 0.000 1.902 134 A HA -0.180 4.141 4.320 0.001 0.000 0.217 134 A C 2.058 179.757 177.584 0.191 0.000 1.181 134 A CA 1.427 53.463 52.037 -0.002 0.000 0.623 134 A CB -0.768 18.175 19.000 -0.094 0.000 0.818 134 A HN 0.314 nan 8.150 nan 0.000 0.443 135 F N 0.131 120.152 119.950 0.118 0.000 2.171 135 F HA -0.054 4.473 4.527 0.001 0.000 0.300 135 F C 2.185 178.124 175.800 0.231 0.000 1.090 135 F CA 1.262 59.380 58.000 0.197 0.000 1.293 135 F CB -0.807 38.420 39.000 0.378 0.000 1.013 135 F HN 0.243 nan 8.300 nan 0.000 0.486 136 K N 0.289 120.954 120.400 0.442 0.000 2.155 136 K HA -0.042 4.278 4.320 0.001 0.000 0.203 136 K C 2.264 178.979 176.600 0.192 0.000 1.052 136 K CA 0.890 57.359 56.287 0.304 0.000 0.948 136 K CB -0.174 32.489 32.500 0.271 0.000 0.728 136 K HN 0.120 nan 8.250 nan 0.000 0.448 137 A N 0.489 123.403 122.820 0.157 0.000 1.892 137 A HA -0.227 4.093 4.320 0.001 0.000 0.218 137 A C 2.159 179.795 177.584 0.086 0.000 1.188 137 A CA 2.383 54.479 52.037 0.099 0.000 0.631 137 A CB -0.916 18.126 19.000 0.071 0.000 0.822 137 A HN 0.422 nan 8.150 nan 0.000 0.447 138 S N -0.852 114.904 115.700 0.093 0.000 2.377 138 S HA -0.034 4.437 4.470 0.001 0.000 0.223 138 S C 1.918 176.543 174.600 0.041 0.000 1.030 138 S CA 1.026 59.224 58.200 -0.003 0.000 0.970 138 S CB -0.504 62.691 63.200 -0.009 0.000 0.830 138 S HN 0.467 nan 8.310 nan 0.000 0.473 139 I N 1.776 122.479 120.570 0.221 0.000 2.163 139 I HA -0.188 3.983 4.170 0.001 0.000 0.243 139 I C 2.010 178.271 176.117 0.239 0.000 1.085 139 I CA 1.521 63.012 61.300 0.319 0.000 1.347 139 I CB -0.431 37.697 38.000 0.213 0.000 1.044 139 I HN 0.263 nan 8.210 nan 0.000 0.408 140 D N 0.677 121.180 120.400 0.171 0.000 2.144 140 D HA -0.207 4.434 4.640 0.001 0.000 0.199 140 D C 2.078 178.506 176.300 0.214 0.000 0.984 140 D CA 1.142 55.240 54.000 0.163 0.000 0.834 140 D CB -0.201 40.669 40.800 0.116 0.000 0.955 140 D HN 0.287 nan 8.370 nan 0.000 0.465 141 K N -0.294 120.210 120.400 0.174 0.000 2.103 141 K HA -0.126 4.194 4.320 0.001 0.000 0.204 141 K C 1.944 178.695 176.600 0.251 0.000 1.052 141 K CA 0.841 57.273 56.287 0.241 0.000 0.945 141 K CB 0.115 32.666 32.500 0.085 0.000 0.722 141 K HN 0.176 nan 8.250 nan 0.000 0.443 142 H N 0.545 119.778 119.070 0.272 0.000 2.389 142 H HA -0.063 4.493 4.556 0.001 0.000 0.299 142 H C 2.159 177.697 175.328 0.350 0.000 1.081 142 H CA 1.377 57.613 56.048 0.314 0.000 1.345 142 H CB -0.111 29.902 29.762 0.418 0.000 1.393 142 H HN 0.204 nan 8.280 nan 0.000 0.520 143 I N -0.197 120.617 120.570 0.407 0.000 2.179 143 I HA -0.283 3.888 4.170 0.001 0.000 0.242 143 I C 2.658 178.959 176.117 0.307 0.000 1.088 143 I CA 1.227 62.713 61.300 0.310 0.000 1.357 143 I CB -0.316 37.814 38.000 0.217 0.000 1.051 143 I HN 0.279 nan 8.210 nan 0.000 0.409 144 W N 1.828 123.212 121.300 0.141 0.000 2.318 144 W HA -0.265 4.395 4.660 0.001 0.000 0.313 144 W C 2.246 178.823 176.519 0.097 0.000 1.221 144 W CA 1.654 59.058 57.345 0.098 0.000 1.266 144 W CB -0.478 29.018 29.460 0.059 0.000 1.150 144 W HN 0.014 nan 8.180 nan 0.000 0.496 145 M N -0.951 118.390 119.600 -0.431 0.000 2.156 145 M HA -0.090 4.390 4.480 0.001 0.000 0.264 145 M C 2.086 178.137 176.300 -0.415 0.000 1.067 145 M CA 1.548 56.373 55.300 -0.791 0.000 1.131 145 M CB -0.791 31.341 32.600 -0.781 0.000 1.368 145 M HN -0.065 nan 8.290 nan 0.000 0.416 146 F N 0.612 120.521 119.950 -0.068 0.000 2.259 146 F HA -0.103 4.425 4.527 0.002 0.000 0.298 146 F C 2.435 178.301 175.800 0.109 0.000 1.088 146 F CA 1.099 59.107 58.000 0.013 0.000 1.358 146 F CB -0.414 38.578 39.000 -0.013 0.000 1.040 146 F HN -0.027 nan 8.300 nan 0.000 0.505 147 K N 0.176 120.718 120.400 0.236 0.000 2.097 147 K HA -0.072 4.249 4.320 0.001 0.000 0.205 147 K C 2.315 178.999 176.600 0.140 0.000 1.050 147 K CA 1.124 57.524 56.287 0.188 0.000 0.938 147 K CB -0.624 31.984 32.500 0.180 0.000 0.718 147 K HN 0.247 nan 8.250 nan 0.000 0.442 148 A N 1.053 123.911 122.820 0.064 0.000 1.902 148 A HA -0.179 4.142 4.320 0.001 0.000 0.217 148 A C 2.019 179.632 177.584 0.048 0.000 1.181 148 A CA 1.184 53.238 52.037 0.028 0.000 0.623 148 A CB -0.769 18.172 19.000 -0.099 0.000 0.818 148 A HN 0.343 nan 8.150 nan 0.000 0.443 149 F N 0.598 120.503 119.950 -0.076 0.000 2.154 149 F HA -0.156 4.371 4.527 0.001 0.000 0.301 149 F C 1.576 177.394 175.800 0.029 0.000 1.087 149 F CA 1.782 59.765 58.000 -0.029 0.000 1.274 149 F CB -0.136 38.854 39.000 -0.018 0.000 1.009 149 F HN 0.132 nan 8.300 nan 0.000 0.485 150 L N -0.088 121.229 121.223 0.157 0.000 2.599 150 L HA 0.209 4.550 4.340 0.001 0.000 0.230 150 L C 1.689 178.556 176.870 -0.004 0.000 1.141 150 L CA 0.569 55.448 54.840 0.065 0.000 0.877 150 L CB -0.949 41.214 42.059 0.175 0.000 1.009 150 L HN 0.415 nan 8.230 nan 0.000 0.447 151 G N 0.623 109.417 108.800 -0.010 0.000 2.160 151 G HA2 -0.279 3.681 3.960 0.001 0.000 0.251 151 G HA3 -0.279 3.681 3.960 0.001 0.000 0.251 151 G C 0.156 175.079 174.900 0.037 0.000 1.008 151 G CA 0.141 45.240 45.100 -0.001 0.000 0.724 151 G HN 0.392 nan 8.290 nan 0.000 0.514 152 K N -0.131 120.309 120.400 0.067 0.000 2.267 152 K HA 0.761 5.082 4.320 0.001 0.000 0.246 152 K C 0.583 177.249 176.600 0.110 0.000 0.954 152 K CA -0.275 56.060 56.287 0.079 0.000 0.824 152 K CB 1.945 34.492 32.500 0.080 0.000 1.167 152 K HN 0.456 nan 8.250 nan 0.000 0.431 153 A N 2.335 125.217 122.820 0.103 0.000 2.366 153 A HA 0.210 4.530 4.320 0.001 0.000 0.249 153 A C -1.769 175.900 177.584 0.142 0.000 1.084 153 A CA -1.014 51.098 52.037 0.125 0.000 0.794 153 A CB -0.212 18.841 19.000 0.088 0.000 1.034 153 A HN 0.486 nan 8.150 nan 0.000 0.491 154 P HA -0.090 nan 4.420 nan 0.000 0.218 154 P C 0.661 178.038 177.300 0.127 0.000 1.148 154 P CA 1.213 64.428 63.100 0.191 0.000 0.822 154 P CB 0.065 31.892 31.700 0.212 0.000 0.784 155 L N -1.624 119.655 121.223 0.093 0.000 2.808 155 L HA 0.230 4.571 4.340 0.001 0.000 0.246 155 L C 1.260 178.164 176.870 0.056 0.000 1.153 155 L CA -0.330 54.551 54.840 0.068 0.000 0.956 155 L CB -0.304 41.786 42.059 0.052 0.000 1.270 155 L HN 0.093 nan 8.230 nan 0.000 0.528 156 E N 0.000 120.237 120.200 0.062 0.000 2.725 156 E HA 0.000 4.351 4.350 0.001 0.000 0.291 156 E CA 0.000 56.430 56.400 0.050 0.000 0.976 156 E CB 0.000 29.730 29.700 0.050 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440