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_F 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 0.000 174.603 174.600 0.005 0.000 1.055 6 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 6 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 7 V N 0.885 120.804 119.914 0.007 0.000 2.324 7 V HA -0.180 3.938 4.120 -0.003 0.000 0.250 7 V C 2.458 178.568 176.094 0.028 0.000 1.060 7 V CA 2.218 64.526 62.300 0.014 0.000 1.042 7 V CB -0.734 31.098 31.823 0.015 0.000 0.650 7 V HN 0.589 nan 8.190 nan 0.000 0.450 8 D N 0.125 120.542 120.400 0.028 0.000 2.097 8 D HA -0.112 4.526 4.640 -0.003 0.000 0.197 8 D C 2.344 178.691 176.300 0.077 0.000 0.984 8 D CA 1.925 55.953 54.000 0.046 0.000 0.826 8 D CB -0.381 40.432 40.800 0.023 0.000 0.973 8 D HN 0.434 nan 8.370 nan 0.000 0.460 9 T N 1.439 116.020 114.554 0.045 0.000 2.684 9 T HA -0.146 4.202 4.350 -0.003 0.000 0.267 9 T C 1.934 176.698 174.700 0.107 0.000 1.036 9 T CA 1.198 63.336 62.100 0.063 0.000 1.148 9 T CB -0.049 68.826 68.868 0.013 0.000 0.863 9 T HN 0.170 nan 8.240 nan 0.000 0.436 10 K N 0.837 121.269 120.400 0.055 0.000 2.032 10 K HA -0.125 4.193 4.320 -0.003 0.000 0.209 10 K C 2.463 179.081 176.600 0.029 0.000 1.048 10 K CA 1.417 57.719 56.287 0.026 0.000 0.927 10 K CB -0.134 32.363 32.500 -0.005 0.000 0.712 10 K HN 0.456 nan 8.250 nan 0.000 0.441 11 E N 0.027 120.263 120.200 0.060 0.000 2.077 11 E HA -0.190 4.158 4.350 -0.003 0.000 0.193 11 E C 1.879 178.557 176.600 0.131 0.000 0.989 11 E CA 1.029 57.476 56.400 0.077 0.000 0.800 11 E CB -0.149 29.603 29.700 0.087 0.000 0.746 11 E HN 0.236 nan 8.360 nan 0.000 0.452 12 F N 1.237 121.210 119.950 0.039 0.000 2.134 12 F HA -0.228 4.297 4.527 -0.003 0.000 0.299 12 F C 1.928 177.781 175.800 0.089 0.000 1.097 12 F CA 0.962 59.002 58.000 0.066 0.000 1.264 12 F CB -0.048 38.966 39.000 0.022 0.000 1.001 12 F HN -0.037 nan 8.300 nan 0.000 0.479 13 L N 0.882 122.171 121.223 0.110 0.000 2.017 13 L HA -0.244 4.095 4.340 -0.003 0.000 0.208 13 L C 2.269 179.098 176.870 -0.068 0.000 1.073 13 L CA 1.653 56.495 54.840 0.003 0.000 0.745 13 L CB -1.700 40.398 42.059 0.064 0.000 0.894 13 L HN 0.185 nan 8.230 nan 0.000 0.432 14 N N -1.327 117.335 118.700 -0.064 0.000 2.149 14 N HA -0.237 4.502 4.740 -0.003 0.000 0.188 14 N C 2.019 177.616 175.510 0.144 0.000 1.019 14 N CA 1.122 54.097 53.050 -0.126 0.000 0.857 14 N CB -0.234 37.962 38.487 -0.485 0.000 0.997 14 N HN 0.475 nan 8.380 nan 0.000 0.426 15 H N 0.046 119.139 119.070 0.038 0.000 2.387 15 H HA -0.069 4.485 4.556 -0.003 0.000 0.299 15 H C 1.036 176.325 175.328 -0.065 0.000 1.099 15 H CA 1.289 57.364 56.048 0.044 0.000 1.315 15 H CB 0.497 30.212 29.762 -0.078 0.000 1.380 15 H HN 0.265 nan 8.280 nan 0.000 0.513 16 Q N 0.192 119.862 119.800 -0.216 0.000 2.245 16 Q HA -0.033 4.305 4.340 -0.003 0.000 0.201 16 Q C 2.705 178.627 176.000 -0.130 0.000 0.955 16 Q CA 0.436 56.113 55.803 -0.211 0.000 0.870 16 Q CB -0.231 28.363 28.738 -0.239 0.000 0.945 16 Q HN 0.344 nan 8.270 nan 0.000 0.461 17 V N 1.600 121.465 119.914 -0.082 0.000 2.287 17 V HA -0.299 3.819 4.120 -0.003 0.000 0.248 17 V C 2.412 178.361 176.094 -0.243 0.000 1.053 17 V CA 1.953 64.197 62.300 -0.094 0.000 1.027 17 V CB -1.163 30.675 31.823 0.025 0.000 0.646 17 V HN 0.330 nan 8.190 nan 0.000 0.447 18 A N 0.406 123.190 122.820 -0.060 0.000 1.859 18 A HA -0.298 4.020 4.320 -0.003 0.000 0.217 18 A C 2.072 179.494 177.584 -0.270 0.000 1.198 18 A CA 2.372 54.337 52.037 -0.119 0.000 0.629 18 A CB -0.912 18.099 19.000 0.018 0.000 0.830 18 A HN 0.579 nan 8.150 nan 0.000 0.446 19 N N -0.203 118.329 118.700 -0.281 0.000 2.060 19 N HA -0.149 4.589 4.740 -0.003 0.000 0.195 19 N C 1.446 176.864 175.510 -0.154 0.000 1.028 19 N CA 1.444 54.354 53.050 -0.234 0.000 0.861 19 N CB -0.489 37.853 38.487 -0.240 0.000 1.029 19 N HN 0.302 nan 8.380 nan 0.000 0.428 20 L N 1.529 122.663 121.223 -0.148 0.000 2.109 20 L HA 0.010 4.348 4.340 -0.003 0.000 0.207 20 L C 1.794 178.563 176.870 -0.170 0.000 1.086 20 L CA 1.222 56.020 54.840 -0.070 0.000 0.760 20 L CB -1.218 40.812 42.059 -0.048 0.000 0.910 20 L HN 0.249 nan 8.230 nan 0.000 0.437 21 N N -0.510 117.978 118.700 -0.354 0.000 2.188 21 N HA -0.125 4.613 4.740 -0.003 0.000 0.184 21 N C 1.862 177.262 175.510 -0.183 0.000 1.018 21 N CA 1.256 54.070 53.050 -0.393 0.000 0.858 21 N CB 0.144 38.075 38.487 -0.928 0.000 0.989 21 N HN 0.178 nan 8.380 nan 0.000 0.426 22 V N 1.223 121.057 119.914 -0.133 0.000 2.307 22 V HA -0.197 3.921 4.120 -0.003 0.000 0.245 22 V C 2.078 178.168 176.094 -0.008 0.000 1.045 22 V CA 1.267 63.546 62.300 -0.035 0.000 1.024 22 V CB -0.690 31.117 31.823 -0.027 0.000 0.651 22 V HN 0.155 nan 8.190 nan 0.000 0.449 23 F N 1.203 121.023 119.950 -0.217 0.000 2.134 23 F HA -0.174 4.351 4.527 -0.003 0.000 0.299 23 F C 2.613 178.242 175.800 -0.284 0.000 1.097 23 F CA 2.142 59.978 58.000 -0.273 0.000 1.264 23 F CB -0.893 37.896 39.000 -0.353 0.000 1.001 23 F HN 0.133 nan 8.300 nan 0.000 0.479 24 T N -0.490 113.858 114.554 -0.344 0.000 2.746 24 T HA -0.120 4.228 4.350 -0.003 0.000 0.267 24 T C 2.167 176.696 174.700 -0.285 0.000 1.039 24 T CA 1.661 63.476 62.100 -0.474 0.000 1.142 24 T CB -0.524 68.039 68.868 -0.508 0.000 0.866 24 T HN 0.080 nan 8.240 nan 0.000 0.444 25 V N 1.379 121.201 119.914 -0.153 0.000 2.427 25 V HA -0.078 4.040 4.120 -0.003 0.000 0.248 25 V C 2.540 178.566 176.094 -0.113 0.000 1.051 25 V CA 1.835 64.094 62.300 -0.069 0.000 1.048 25 V CB -0.551 31.294 31.823 0.037 0.000 0.666 25 V HN 0.486 nan 8.190 nan 0.000 0.456 26 K N 0.208 120.534 120.400 -0.123 0.000 2.057 26 K HA -0.175 4.143 4.320 -0.003 0.000 0.207 26 K C 2.099 178.566 176.600 -0.221 0.000 1.049 26 K CA 1.752 57.974 56.287 -0.108 0.000 0.931 26 K CB -0.244 32.242 32.500 -0.023 0.000 0.714 26 K HN 0.428 nan 8.250 nan 0.000 0.440 27 I N 0.542 120.870 120.570 -0.404 0.000 2.163 27 I HA -0.308 3.860 4.170 -0.003 0.000 0.243 27 I C 2.322 178.221 176.117 -0.363 0.000 1.085 27 I CA 1.224 62.257 61.300 -0.445 0.000 1.347 27 I CB -0.482 37.166 38.000 -0.587 0.000 1.044 27 I HN 0.274 nan 8.210 nan 0.000 0.408 28 H N 0.481 119.214 119.070 -0.562 0.000 2.352 28 H HA -0.233 4.321 4.556 -0.003 0.000 0.299 28 H C 2.136 176.860 175.328 -1.006 0.000 1.097 28 H CA 1.679 57.075 56.048 -1.086 0.000 1.311 28 H CB -0.466 28.426 29.762 -1.450 0.000 1.377 28 H HN 0.423 nan 8.280 nan 0.000 0.504 29 Q N 0.307 119.915 119.800 -0.320 0.000 2.014 29 Q HA -0.151 4.187 4.340 -0.003 0.000 0.207 29 Q C 2.343 178.387 176.000 0.073 0.000 0.993 29 Q CA 2.070 57.905 55.803 0.054 0.000 0.850 29 Q CB -0.177 28.635 28.738 0.123 0.000 0.916 29 Q HN 0.442 nan 8.270 nan 0.000 0.417 30 I N -0.173 120.376 120.570 -0.034 0.000 2.127 30 I HA -0.323 3.845 4.170 -0.003 0.000 0.241 30 I C 2.481 178.581 176.117 -0.030 0.000 1.075 30 I CA 1.664 62.949 61.300 -0.025 0.000 1.334 30 I CB -0.601 37.344 38.000 -0.092 0.000 1.040 30 I HN 0.417 nan 8.210 nan 0.000 0.405 31 H N 0.306 119.226 119.070 -0.251 0.000 2.357 31 H HA -0.247 4.307 4.556 -0.003 0.000 0.296 31 H C 1.878 177.185 175.328 -0.035 0.000 1.108 31 H CA 2.251 58.127 56.048 -0.287 0.000 1.273 31 H CB -0.046 29.399 29.762 -0.528 0.000 1.367 31 H HN 0.318 nan 8.280 nan 0.000 0.498 32 W N -0.876 120.367 121.300 -0.096 0.000 2.481 32 W HA 0.001 4.660 4.660 -0.003 0.000 0.293 32 W C 1.576 177.897 176.519 -0.330 0.000 1.201 32 W CA 0.519 57.703 57.345 -0.270 0.000 1.328 32 W CB -1.099 28.119 29.460 -0.403 0.000 1.112 32 W HN 0.267 nan 8.180 nan 0.000 0.546 33 Y N 0.434 120.738 120.300 0.008 0.000 2.482 33 Y HA 0.099 4.647 4.550 -0.003 0.000 0.270 33 Y C 1.527 177.361 175.900 -0.109 0.000 1.152 33 Y CA -0.061 57.895 58.100 -0.240 0.000 1.292 33 Y CB -0.673 37.258 38.460 -0.882 0.000 1.070 33 Y HN -0.230 nan 8.280 nan 0.000 0.528 34 M N 0.550 120.237 119.600 0.146 0.000 2.249 34 M HA 0.312 4.790 4.480 -0.003 0.000 0.340 34 M C -0.530 175.921 176.300 0.252 0.000 1.166 34 M CA 0.836 56.245 55.300 0.183 0.000 1.115 34 M CB 0.714 33.395 32.600 0.135 0.000 1.606 34 M HN -0.009 nan 8.290 nan 0.000 0.448 35 R N 1.565 122.177 120.500 0.186 0.000 2.740 35 R HA 0.883 5.221 4.340 -0.003 0.000 0.273 35 R C -0.682 175.679 176.300 0.101 0.000 0.998 35 R CA -0.422 55.738 56.100 0.100 0.000 0.900 35 R CB 2.502 32.819 30.300 0.028 0.000 1.223 35 R HN 1.134 nan 8.270 nan 0.000 0.466 36 G N -0.145 108.686 108.800 0.051 0.000 2.347 36 G HA2 -0.111 3.847 3.960 -0.003 0.000 0.477 36 G HA3 -0.111 3.847 3.960 -0.003 0.000 0.477 36 G C -0.225 174.755 174.900 0.132 0.000 1.349 36 G CA -0.822 44.296 45.100 0.031 0.000 1.000 36 G HN 0.820 nan 8.290 nan 0.000 0.605 37 H N -0.194 118.951 119.070 0.124 0.000 2.489 37 H HA -0.044 4.511 4.556 -0.003 0.000 0.293 37 H C 2.064 177.512 175.328 0.201 0.000 1.066 37 H CA 1.512 57.647 56.048 0.144 0.000 1.305 37 H CB 0.249 30.079 29.762 0.114 0.000 1.386 37 H HN 0.389 nan 8.280 nan 0.000 0.551 38 N N 0.163 119.067 118.700 0.339 0.000 2.313 38 N HA 0.001 4.739 4.740 -0.003 0.000 0.207 38 N C 0.779 176.432 175.510 0.237 0.000 1.141 38 N CA -0.243 52.995 53.050 0.314 0.000 0.830 38 N CB 0.095 38.828 38.487 0.409 0.000 1.008 38 N HN 0.228 nan 8.380 nan 0.000 0.481 39 F N 0.863 120.836 119.950 0.039 0.000 2.065 39 F HA -0.253 4.272 4.527 -0.003 0.000 0.298 39 F C 1.340 177.068 175.800 -0.121 0.000 1.112 39 F CA 1.722 59.638 58.000 -0.140 0.000 1.212 39 F CB -0.161 38.598 39.000 -0.402 0.000 0.975 39 F HN -0.004 nan 8.300 nan 0.000 0.476 40 F N 0.272 120.330 119.950 0.179 0.000 2.171 40 F HA -0.167 4.358 4.527 -0.003 0.000 0.300 40 F C 2.547 178.348 175.800 0.002 0.000 1.090 40 F CA 1.803 59.849 58.000 0.075 0.000 1.293 40 F CB -1.431 37.668 39.000 0.164 0.000 1.013 40 F HN -0.088 nan 8.300 nan 0.000 0.486 41 T N 0.351 115.024 114.554 0.198 0.000 2.701 41 T HA -0.089 4.259 4.350 -0.003 0.000 0.263 41 T C 2.006 176.721 174.700 0.025 0.000 1.040 41 T CA 0.914 63.080 62.100 0.111 0.000 1.147 41 T CB -0.287 68.652 68.868 0.120 0.000 0.865 41 T HN -0.017 nan 8.240 nan 0.000 0.426 42 L N 0.482 121.689 121.223 -0.028 0.000 2.240 42 L HA 0.068 4.406 4.340 -0.003 0.000 0.211 42 L C 2.233 179.037 176.870 -0.110 0.000 1.106 42 L CA 1.591 56.384 54.840 -0.078 0.000 0.793 42 L CB -1.433 40.556 42.059 -0.116 0.000 0.927 42 L HN 0.373 nan 8.230 nan 0.000 0.446 43 H N 0.327 119.174 119.070 -0.372 0.000 2.353 43 H HA -0.202 4.353 4.556 -0.003 0.000 0.300 43 H C 2.299 177.595 175.328 -0.053 0.000 1.090 43 H CA 2.279 58.066 56.048 -0.434 0.000 1.327 43 H CB 0.309 29.438 29.762 -1.054 0.000 1.383 43 H HN 0.401 nan 8.280 nan 0.000 0.508 44 E N -0.280 119.914 120.200 -0.009 0.000 2.072 44 E HA -0.181 4.167 4.350 -0.003 0.000 0.190 44 E C 2.071 178.658 176.600 -0.021 0.000 0.982 44 E CA 0.831 57.236 56.400 0.008 0.000 0.803 44 E CB 0.033 29.775 29.700 0.070 0.000 0.755 44 E HN 0.180 nan 8.360 nan 0.000 0.453 45 K N 0.185 120.580 120.400 -0.008 0.000 2.103 45 K HA -0.138 4.180 4.320 -0.003 0.000 0.207 45 K C 1.959 178.552 176.600 -0.013 0.000 1.048 45 K CA 1.483 57.780 56.287 0.017 0.000 0.930 45 K CB -0.072 32.458 32.500 0.050 0.000 0.716 45 K HN 0.162 nan 8.250 nan 0.000 0.444 46 M N 0.931 120.488 119.600 -0.072 0.000 2.159 46 M HA -0.130 4.349 4.480 -0.003 0.000 0.263 46 M C 1.307 177.460 176.300 -0.246 0.000 1.063 46 M CA 1.499 56.700 55.300 -0.165 0.000 1.110 46 M CB -0.945 31.565 32.600 -0.150 0.000 1.374 46 M HN 0.115 nan 8.290 nan 0.000 0.411 47 D N 0.813 121.047 120.400 -0.276 0.000 2.144 47 D HA -0.147 4.491 4.640 -0.003 0.000 0.199 47 D C 1.577 177.825 176.300 -0.088 0.000 0.984 47 D CA 1.125 54.966 54.000 -0.265 0.000 0.834 47 D CB -0.164 40.510 40.800 -0.211 0.000 0.955 47 D HN 0.317 nan 8.370 nan 0.000 0.465 48 D N 0.011 120.381 120.400 -0.050 0.000 2.097 48 D HA -0.107 4.531 4.640 -0.003 0.000 0.197 48 D C 2.201 178.499 176.300 -0.004 0.000 0.984 48 D CA 0.343 54.340 54.000 -0.005 0.000 0.826 48 D CB -0.265 40.553 40.800 0.030 0.000 0.973 48 D HN 0.119 nan 8.370 nan 0.000 0.460 49 L N 0.124 121.335 121.223 -0.020 0.000 2.046 49 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 49 L C 2.276 179.134 176.870 -0.020 0.000 1.077 49 L CA 1.236 56.074 54.840 -0.003 0.000 0.747 49 L CB -0.926 41.050 42.059 -0.139 0.000 0.896 49 L HN 0.087 nan 8.230 nan 0.000 0.432 50 Y N -0.304 119.842 120.300 -0.256 0.000 2.128 50 Y HA -0.301 4.248 4.550 -0.003 0.000 0.284 50 Y C 2.710 178.482 175.900 -0.213 0.000 1.154 50 Y CA 1.991 59.891 58.100 -0.334 0.000 1.149 50 Y CB -0.214 37.975 38.460 -0.452 0.000 0.976 50 Y HN 0.145 nan 8.280 nan 0.000 0.505 51 S N -0.223 115.441 115.700 -0.060 0.000 2.356 51 S HA -0.230 4.238 4.470 -0.003 0.000 0.223 51 S C 1.963 176.464 174.600 -0.165 0.000 1.032 51 S CA 1.456 59.600 58.200 -0.094 0.000 1.005 51 S CB -0.402 62.785 63.200 -0.021 0.000 0.867 51 S HN 0.611 nan 8.310 nan 0.000 0.449 52 E N 0.067 120.175 120.200 -0.153 0.000 2.072 52 E HA -0.118 4.230 4.350 -0.003 0.000 0.191 52 E C 1.484 177.831 176.600 -0.421 0.000 0.985 52 E CA 1.000 57.248 56.400 -0.254 0.000 0.801 52 E CB -0.126 29.426 29.700 -0.247 0.000 0.750 52 E HN 0.532 nan 8.360 nan 0.000 0.452 53 F N 0.034 119.815 119.950 -0.281 0.000 2.367 53 F HA 0.116 4.642 4.527 -0.003 0.000 0.298 53 F C 2.306 177.892 175.800 -0.356 0.000 1.094 53 F CA 0.915 58.735 58.000 -0.299 0.000 1.409 53 F CB -0.275 38.561 39.000 -0.273 0.000 1.064 53 F HN 0.124 nan 8.300 nan 0.000 0.528 54 G N -0.663 107.943 108.800 -0.324 0.000 2.422 54 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.218 54 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.218 54 G C 1.520 176.286 174.900 -0.223 0.000 1.140 54 G CA 0.779 45.671 45.100 -0.345 0.000 0.775 54 G HN 0.241 nan 8.290 nan 0.000 0.545 55 E N 0.723 120.793 120.200 -0.216 0.000 2.046 55 E HA -0.046 4.302 4.350 -0.003 0.000 0.190 55 E C 2.586 179.079 176.600 -0.177 0.000 0.982 55 E CA 0.991 57.297 56.400 -0.156 0.000 0.800 55 E CB -0.385 29.235 29.700 -0.133 0.000 0.756 55 E HN 0.511 nan 8.360 nan 0.000 0.449 56 Q N -0.337 119.250 119.800 -0.356 0.000 2.045 56 Q HA -0.230 4.109 4.340 -0.003 0.000 0.206 56 Q C 2.196 178.051 176.000 -0.241 0.000 0.991 56 Q CA 1.865 57.315 55.803 -0.590 0.000 0.851 56 Q CB -0.349 27.870 28.738 -0.864 0.000 0.911 56 Q HN 0.369 nan 8.270 nan 0.000 0.418 57 M N 0.929 120.429 119.600 -0.167 0.000 2.065 57 M HA -0.228 4.250 4.480 -0.003 0.000 0.259 57 M C 1.519 177.787 176.300 -0.053 0.000 1.069 57 M CA 1.998 57.237 55.300 -0.101 0.000 1.110 57 M CB -0.587 31.928 32.600 -0.141 0.000 1.328 57 M HN 0.119 nan 8.290 nan 0.000 0.405 58 D N -0.057 120.310 120.400 -0.056 0.000 2.133 58 D HA -0.194 4.444 4.640 -0.003 0.000 0.195 58 D C 1.741 178.055 176.300 0.025 0.000 0.997 58 D CA 1.720 55.711 54.000 -0.015 0.000 0.840 58 D CB 0.004 40.791 40.800 -0.023 0.000 0.947 58 D HN 0.540 nan 8.370 nan 0.000 0.452 59 E N -0.865 119.371 120.200 0.059 0.000 2.158 59 E HA -0.066 4.282 4.350 -0.003 0.000 0.191 59 E C 2.213 178.901 176.600 0.147 0.000 0.982 59 E CA 0.275 56.753 56.400 0.130 0.000 0.823 59 E CB 0.307 30.161 29.700 0.257 0.000 0.766 59 E HN 0.159 nan 8.360 nan 0.000 0.468 60 V N 1.162 121.171 119.914 0.159 0.000 2.358 60 V HA -0.241 3.877 4.120 -0.003 0.000 0.246 60 V C 2.253 178.378 176.094 0.053 0.000 1.047 60 V CA 1.872 64.248 62.300 0.125 0.000 1.035 60 V CB -0.488 31.397 31.823 0.102 0.000 0.658 60 V HN 0.307 nan 8.190 nan 0.000 0.452 61 A N -0.430 122.410 122.820 0.034 0.000 1.898 61 A HA -0.191 4.127 4.320 -0.003 0.000 0.216 61 A C 2.154 179.749 177.584 0.019 0.000 1.181 61 A CA 1.592 53.641 52.037 0.020 0.000 0.620 61 A CB -0.409 18.607 19.000 0.025 0.000 0.819 61 A HN 0.607 nan 8.150 nan 0.000 0.442 62 E N -0.835 119.380 120.200 0.026 0.000 2.150 62 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 62 E C 2.231 178.840 176.600 0.015 0.000 0.985 62 E CA 1.138 57.551 56.400 0.021 0.000 0.814 62 E CB -0.118 29.596 29.700 0.024 0.000 0.752 62 E HN 0.471 nan 8.360 nan 0.000 0.466 63 R N 1.315 121.827 120.500 0.020 0.000 2.075 63 R HA -0.128 4.210 4.340 -0.003 0.000 0.232 63 R C 2.182 178.484 176.300 0.003 0.000 1.126 63 R CA 0.838 56.944 56.100 0.009 0.000 0.963 63 R CB -0.664 29.642 30.300 0.009 0.000 0.858 63 R HN 0.161 nan 8.270 nan 0.000 0.435 64 L N -0.056 121.170 121.223 0.004 0.000 2.012 64 L HA -0.103 4.235 4.340 -0.003 0.000 0.210 64 L C 1.751 178.612 176.870 -0.014 0.000 1.073 64 L CA 1.657 56.491 54.840 -0.009 0.000 0.748 64 L CB -0.804 41.239 42.059 -0.025 0.000 0.891 64 L HN 0.249 nan 8.230 nan 0.000 0.431 65 L N 0.050 121.268 121.223 -0.009 0.000 2.012 65 L HA -0.169 4.169 4.340 -0.003 0.000 0.210 65 L C 2.669 179.536 176.870 -0.006 0.000 1.073 65 L CA 2.139 56.975 54.840 -0.007 0.000 0.748 65 L CB -1.755 40.305 42.059 0.001 0.000 0.891 65 L HN 0.416 nan 8.230 nan 0.000 0.431 66 A N -0.505 122.313 122.820 -0.004 0.000 2.067 66 A HA -0.107 4.211 4.320 -0.003 0.000 0.219 66 A C 1.984 179.564 177.584 -0.008 0.000 1.158 66 A CA 1.406 53.440 52.037 -0.005 0.000 0.661 66 A CB -0.758 18.238 19.000 -0.005 0.000 0.801 66 A HN 0.584 nan 8.150 nan 0.000 0.452 67 I N -4.951 115.614 120.570 -0.009 0.000 3.793 67 I HA 0.457 4.625 4.170 -0.003 0.000 0.315 67 I C 1.068 177.178 176.117 -0.011 0.000 1.275 67 I CA 0.629 61.923 61.300 -0.010 0.000 1.214 67 I CB -0.143 37.852 38.000 -0.009 0.000 1.018 67 I HN 0.313 nan 8.210 nan 0.000 0.439 68 G N 1.132 109.925 108.800 -0.011 0.000 2.131 68 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.223 68 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.223 68 G C 0.439 175.328 174.900 -0.018 0.000 0.990 68 G CA -0.225 44.867 45.100 -0.012 0.000 0.671 68 G HN 0.830 nan 8.290 nan 0.000 0.521 69 G N -0.682 108.103 108.800 -0.025 0.000 2.557 69 G HA2 0.612 4.570 3.960 -0.003 0.000 0.292 69 G HA3 0.612 4.570 3.960 -0.003 0.000 0.292 69 G C -0.063 174.807 174.900 -0.050 0.000 1.237 69 G CA 0.380 45.455 45.100 -0.043 0.000 0.978 69 G HN 0.936 nan 8.290 nan 0.000 0.498 70 S N 1.940 117.590 115.700 -0.083 0.000 2.745 70 S HA 0.442 4.910 4.470 -0.003 0.000 0.283 70 S C -2.631 171.880 174.600 -0.148 0.000 1.170 70 S CA -0.699 57.452 58.200 -0.080 0.000 1.119 70 S CB 2.045 65.210 63.200 -0.058 0.000 1.035 70 S HN 0.559 nan 8.310 nan 0.000 0.483 71 P HA 0.261 nan 4.420 nan 0.000 0.275 71 P C -0.565 176.722 177.300 -0.021 0.000 1.227 71 P CA -0.482 62.552 63.100 -0.111 0.000 0.781 71 P CB 0.265 31.965 31.700 -0.000 0.000 0.906 72 F N 1.137 121.175 119.950 0.145 0.000 2.602 72 F HA 0.062 4.587 4.527 -0.002 0.000 0.367 72 F C 1.671 177.608 175.800 0.228 0.000 1.126 72 F CA 0.860 58.959 58.000 0.165 0.000 1.321 72 F CB -0.357 38.809 39.000 0.275 0.000 1.094 72 F HN 0.350 nan 8.300 nan 0.000 0.594 73 S N -0.937 114.865 115.700 0.171 0.000 3.025 73 S HA 0.327 4.795 4.470 -0.003 0.000 0.251 73 S C -0.322 174.152 174.600 -0.210 0.000 0.954 73 S CA -0.042 58.199 58.200 0.069 0.000 1.092 73 S CB -0.291 62.967 63.200 0.097 0.000 1.079 73 S HN 0.770 nan 8.310 nan 0.000 0.543 74 T N -1.400 112.749 114.554 -0.674 0.000 2.923 74 T HA 0.639 4.987 4.350 -0.003 0.000 0.311 74 T C 0.599 174.668 174.700 -1.051 0.000 1.183 74 T CA -0.844 60.898 62.100 -0.598 0.000 1.020 74 T CB 0.990 69.678 68.868 -0.300 0.000 1.165 74 T HN -0.070 nan 8.240 nan 0.000 0.482 75 L N 1.411 122.329 121.223 -0.509 0.000 2.043 75 L HA 0.018 4.356 4.340 -0.003 0.000 0.212 75 L C 2.805 179.543 176.870 -0.220 0.000 1.075 75 L CA 1.888 56.581 54.840 -0.245 0.000 0.752 75 L CB -0.656 41.389 42.059 -0.023 0.000 0.891 75 L HN 0.870 nan 8.230 nan 0.000 0.432 76 K N 0.003 120.271 120.400 -0.219 0.000 2.032 76 K HA -0.229 4.090 4.320 -0.003 0.000 0.209 76 K C 2.021 178.490 176.600 -0.218 0.000 1.048 76 K CA 1.769 57.959 56.287 -0.163 0.000 0.927 76 K CB -0.087 32.337 32.500 -0.127 0.000 0.712 76 K HN 0.365 nan 8.250 nan 0.000 0.441 77 E N -0.544 119.454 120.200 -0.336 0.000 2.110 77 E HA -0.174 4.175 4.350 -0.003 0.000 0.193 77 E C 1.876 178.230 176.600 -0.410 0.000 0.988 77 E CA 1.177 57.314 56.400 -0.439 0.000 0.804 77 E CB -0.098 29.364 29.700 -0.397 0.000 0.745 77 E HN 0.292 nan 8.360 nan 0.000 0.458 78 F N 0.394 120.211 119.950 -0.222 0.000 2.206 78 F HA -0.059 4.466 4.527 -0.003 0.000 0.298 78 F C 2.096 177.798 175.800 -0.163 0.000 1.090 78 F CA 0.656 58.551 58.000 -0.174 0.000 1.323 78 F CB -0.730 38.229 39.000 -0.069 0.000 1.028 78 F HN 0.001 nan 8.300 nan 0.000 0.492 79 L N -0.350 120.900 121.223 0.044 0.000 2.156 79 L HA -0.139 4.199 4.340 -0.003 0.000 0.208 79 L C 2.117 178.959 176.870 -0.048 0.000 1.095 79 L CA 1.164 56.004 54.840 0.000 0.000 0.770 79 L CB -0.429 41.629 42.059 -0.001 0.000 0.914 79 L HN 0.160 nan 8.230 nan 0.000 0.439 80 E N -0.254 119.882 120.200 -0.107 0.000 2.274 80 E HA -0.139 4.209 4.350 -0.003 0.000 0.194 80 E C 1.072 177.601 176.600 -0.117 0.000 0.996 80 E CA 0.872 57.203 56.400 -0.116 0.000 0.840 80 E CB 0.127 29.734 29.700 -0.155 0.000 0.772 80 E HN 0.545 nan 8.360 nan 0.000 0.491 81 N N -0.492 118.111 118.700 -0.161 0.000 2.257 81 N HA 0.126 4.864 4.740 -0.003 0.000 0.200 81 N C -0.366 175.142 175.510 -0.002 0.000 1.163 81 N CA -0.021 52.974 53.050 -0.092 0.000 0.891 81 N CB 0.983 39.285 38.487 -0.310 0.000 1.067 81 N HN -0.039 nan 8.380 nan 0.000 0.497 82 A N 0.478 123.253 122.820 -0.074 0.000 2.388 82 A HA 0.336 4.654 4.320 -0.003 0.000 0.257 82 A C 1.134 178.700 177.584 -0.030 0.000 1.095 82 A CA -0.204 51.740 52.037 -0.156 0.000 0.791 82 A CB 0.273 19.202 19.000 -0.119 0.000 1.029 82 A HN 0.302 nan 8.150 nan 0.000 0.489 83 S N 1.327 117.016 115.700 -0.019 0.000 2.503 83 S HA 0.078 4.546 4.470 -0.003 0.000 0.217 83 S C 0.517 175.110 174.600 -0.011 0.000 0.999 83 S CA 0.259 58.504 58.200 0.076 0.000 0.914 83 S CB -0.450 62.877 63.200 0.211 0.000 0.782 83 S HN 0.462 nan 8.310 nan 0.000 0.520 84 V N 3.544 123.413 119.914 -0.076 0.000 2.655 84 V HA 0.140 4.258 4.120 -0.003 0.000 0.300 84 V C 0.403 176.466 176.094 -0.052 0.000 1.044 84 V CA 0.098 62.343 62.300 -0.092 0.000 1.095 84 V CB 0.461 32.203 31.823 -0.133 0.000 0.952 84 V HN 0.449 nan 8.190 nan 0.000 0.485 85 E N 4.415 124.590 120.200 -0.043 0.000 2.248 85 E HA 0.506 4.854 4.350 -0.003 0.000 0.272 85 E C -0.463 176.131 176.600 -0.009 0.000 1.008 85 E CA -0.488 55.900 56.400 -0.021 0.000 0.856 85 E CB 2.067 31.755 29.700 -0.020 0.000 1.120 85 E HN 0.887 nan 8.360 nan 0.000 0.397 86 E N -0.372 119.829 120.200 0.003 0.000 2.367 86 E HA 0.772 5.120 4.350 -0.003 0.000 0.273 86 E C -1.540 175.069 176.600 0.015 0.000 0.903 86 E CA -1.252 55.157 56.400 0.016 0.000 0.764 86 E CB 1.997 31.715 29.700 0.030 0.000 1.252 86 E HN 0.390 nan 8.360 nan 0.000 0.446 87 A N 2.457 125.289 122.820 0.020 0.000 2.486 87 A HA 0.644 4.962 4.320 -0.003 0.000 0.300 87 A C -2.613 174.985 177.584 0.023 0.000 1.048 87 A CA -1.509 50.533 52.037 0.009 0.000 0.696 87 A CB 1.039 20.030 19.000 -0.014 0.000 1.278 87 A HN 0.602 nan 8.150 nan 0.000 0.405 88 P HA 0.093 nan 4.420 nan 0.000 0.271 88 P C -1.062 176.235 177.300 -0.005 0.000 1.218 88 P CA 0.150 63.272 63.100 0.037 0.000 0.780 88 P CB 0.319 32.036 31.700 0.028 0.000 0.901 89 Y N 2.180 122.382 120.300 -0.163 0.000 2.531 89 Y HA 0.117 4.665 4.550 -0.003 0.000 0.347 89 Y C 1.421 177.163 175.900 -0.263 0.000 1.024 89 Y CA 0.791 58.694 58.100 -0.329 0.000 1.306 89 Y CB 0.440 38.406 38.460 -0.823 0.000 1.149 89 Y HN 0.494 nan 8.280 nan 0.000 0.527 90 T N 2.291 116.581 114.554 -0.439 0.000 3.478 90 T HA 0.177 4.525 4.350 -0.003 0.000 0.223 90 T C 0.229 174.740 174.700 -0.316 0.000 0.958 90 T CA -0.371 61.575 62.100 -0.258 0.000 1.324 90 T CB -0.198 68.575 68.868 -0.159 0.000 1.262 90 T HN 0.416 nan 8.240 nan 0.000 0.379 91 K N 3.496 123.691 120.400 -0.343 0.000 2.185 91 K HA 0.416 4.734 4.320 -0.003 0.000 0.271 91 K C -2.727 173.632 176.600 -0.402 0.000 1.013 91 K CA -1.838 54.288 56.287 -0.269 0.000 0.943 91 K CB 0.064 32.458 32.500 -0.176 0.000 0.998 91 K HN 0.196 nan 8.250 nan 0.000 0.468 92 P HA 0.175 nan 4.420 nan 0.000 0.272 92 P C -1.103 176.161 177.300 -0.060 0.000 1.223 92 P CA -0.326 62.741 63.100 -0.055 0.000 0.784 92 P CB 0.554 32.288 31.700 0.058 0.000 0.923 93 K N 0.534 120.988 120.400 0.091 0.000 2.371 93 K HA 0.439 4.757 4.320 -0.003 0.000 0.251 93 K C -0.062 176.619 176.600 0.136 0.000 0.934 93 K CA -0.519 55.818 56.287 0.083 0.000 0.798 93 K CB 1.266 33.841 32.500 0.125 0.000 1.204 93 K HN 0.520 nan 8.250 nan 0.000 0.427 94 T N -0.040 114.569 114.554 0.092 0.000 2.788 94 T HA 0.092 4.440 4.350 -0.003 0.000 0.287 94 T C 1.380 176.159 174.700 0.131 0.000 1.007 94 T CA -0.446 61.713 62.100 0.099 0.000 1.005 94 T CB 0.508 69.420 68.868 0.073 0.000 1.012 94 T HN 0.563 nan 8.240 nan 0.000 0.530 95 M N 0.917 120.606 119.600 0.148 0.000 2.082 95 M HA -0.102 4.377 4.480 -0.003 0.000 0.258 95 M C 1.433 177.869 176.300 0.226 0.000 1.069 95 M CA 1.916 57.331 55.300 0.192 0.000 1.102 95 M CB -1.130 31.625 32.600 0.258 0.000 1.336 95 M HN 0.758 nan 8.290 nan 0.000 0.404 96 D N -0.524 120.013 120.400 0.229 0.000 2.117 96 D HA -0.171 4.467 4.640 -0.003 0.000 0.197 96 D C 2.065 178.453 176.300 0.148 0.000 0.987 96 D CA 1.356 55.493 54.000 0.229 0.000 0.829 96 D CB -0.376 40.515 40.800 0.152 0.000 0.961 96 D HN 0.550 nan 8.370 nan 0.000 0.460 97 Q N -0.159 119.704 119.800 0.106 0.000 2.096 97 Q HA -0.114 4.224 4.340 -0.003 0.000 0.204 97 Q C 2.401 178.441 176.000 0.066 0.000 0.982 97 Q CA 0.812 56.658 55.803 0.072 0.000 0.850 97 Q CB -0.108 28.663 28.738 0.055 0.000 0.901 97 Q HN 0.340 nan 8.270 nan 0.000 0.422 98 L N -0.381 120.891 121.223 0.083 0.000 2.109 98 L HA -0.148 4.190 4.340 -0.003 0.000 0.207 98 L C 2.361 179.229 176.870 -0.004 0.000 1.086 98 L CA 0.535 55.409 54.840 0.056 0.000 0.760 98 L CB -0.278 41.827 42.059 0.077 0.000 0.910 98 L HN 0.322 nan 8.230 nan 0.000 0.437 99 M N -0.577 119.032 119.600 0.015 0.000 2.229 99 M HA -0.160 4.318 4.480 -0.003 0.000 0.264 99 M C 2.034 178.328 176.300 -0.009 0.000 1.063 99 M CA 1.499 56.779 55.300 -0.032 0.000 1.114 99 M CB -0.918 31.724 32.600 0.069 0.000 1.387 99 M HN 0.266 nan 8.290 nan 0.000 0.420 100 E N 0.054 120.278 120.200 0.040 0.000 2.150 100 E HA -0.208 4.140 4.350 -0.003 0.000 0.193 100 E C 1.594 178.188 176.600 -0.011 0.000 0.985 100 E CA 1.140 57.557 56.400 0.029 0.000 0.814 100 E CB -0.041 29.686 29.700 0.045 0.000 0.752 100 E HN 0.419 nan 8.360 nan 0.000 0.466 101 D N 0.754 121.143 120.400 -0.019 0.000 2.144 101 D HA -0.120 4.518 4.640 -0.003 0.000 0.200 101 D C 1.894 178.155 176.300 -0.066 0.000 0.978 101 D CA 0.577 54.558 54.000 -0.033 0.000 0.833 101 D CB -0.026 40.766 40.800 -0.013 0.000 0.961 101 D HN 0.090 nan 8.370 nan 0.000 0.470 102 L N -0.128 121.035 121.223 -0.101 0.000 1.994 102 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 102 L C 2.380 179.141 176.870 -0.181 0.000 1.071 102 L CA 1.030 55.776 54.840 -0.157 0.000 0.745 102 L CB -0.356 41.496 42.059 -0.344 0.000 0.892 102 L HN -0.009 nan 8.230 nan 0.000 0.431 103 V N 0.228 120.050 119.914 -0.153 0.000 2.332 103 V HA -0.256 3.862 4.120 -0.003 0.000 0.248 103 V C 2.660 178.703 176.094 -0.084 0.000 1.055 103 V CA 1.916 64.167 62.300 -0.082 0.000 1.038 103 V CB -1.284 30.549 31.823 0.016 0.000 0.651 103 V HN 0.678 nan 8.190 nan 0.000 0.450 104 G N -0.687 108.065 108.800 -0.079 0.000 2.442 104 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.219 104 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.219 104 G C 1.679 176.490 174.900 -0.148 0.000 1.141 104 G CA 1.635 46.685 45.100 -0.083 0.000 0.763 104 G HN 0.496 nan 8.290 nan 0.000 0.554 105 T N 1.187 115.607 114.554 -0.223 0.000 2.812 105 T HA 0.051 4.399 4.350 -0.003 0.000 0.264 105 T C 2.441 176.803 174.700 -0.562 0.000 1.042 105 T CA 0.623 62.487 62.100 -0.394 0.000 1.140 105 T CB -0.190 68.388 68.868 -0.483 0.000 0.870 105 T HN 0.141 nan 8.240 nan 0.000 0.445 106 L N 0.877 121.788 121.223 -0.521 0.000 2.021 106 L HA -0.208 4.130 4.340 -0.003 0.000 0.215 106 L C 2.745 179.467 176.870 -0.247 0.000 1.074 106 L CA 1.658 56.255 54.840 -0.406 0.000 0.760 106 L CB -0.566 41.383 42.059 -0.183 0.000 0.889 106 L HN 0.358 nan 8.230 nan 0.000 0.433 107 E N -0.156 119.949 120.200 -0.159 0.000 2.072 107 E HA -0.252 4.096 4.350 -0.003 0.000 0.191 107 E C 2.229 178.771 176.600 -0.097 0.000 0.985 107 E CA 1.086 57.435 56.400 -0.085 0.000 0.801 107 E CB -0.161 29.513 29.700 -0.043 0.000 0.750 107 E HN 0.417 nan 8.360 nan 0.000 0.452 108 L N 0.911 122.052 121.223 -0.136 0.000 2.012 108 L HA -0.224 4.114 4.340 -0.003 0.000 0.210 108 L C 2.211 179.013 176.870 -0.113 0.000 1.073 108 L CA 1.301 56.076 54.840 -0.108 0.000 0.748 108 L CB -0.097 41.883 42.059 -0.131 0.000 0.891 108 L HN 0.146 nan 8.230 nan 0.000 0.431 109 L N -0.488 120.584 121.223 -0.251 0.000 2.093 109 L HA -0.207 4.131 4.340 -0.003 0.000 0.208 109 L C 2.844 179.507 176.870 -0.345 0.000 1.085 109 L CA 1.333 55.971 54.840 -0.338 0.000 0.755 109 L CB -0.613 41.094 42.059 -0.587 0.000 0.904 109 L HN 0.339 nan 8.230 nan 0.000 0.435 110 R N 0.399 120.763 120.500 -0.226 0.000 2.070 110 R HA -0.192 4.147 4.340 -0.003 0.000 0.233 110 R C 1.767 178.101 176.300 0.056 0.000 1.137 110 R CA 2.138 58.189 56.100 -0.081 0.000 0.945 110 R CB -0.235 30.050 30.300 -0.024 0.000 0.845 110 R HN 0.318 nan 8.270 nan 0.000 0.430 111 D N 0.355 120.783 120.400 0.047 0.000 2.144 111 D HA -0.126 4.512 4.640 -0.003 0.000 0.200 111 D C 1.789 178.182 176.300 0.156 0.000 0.978 111 D CA 1.158 55.209 54.000 0.085 0.000 0.833 111 D CB -0.129 40.702 40.800 0.051 0.000 0.961 111 D HN 0.465 nan 8.370 nan 0.000 0.470 112 E N -0.287 120.038 120.200 0.208 0.000 2.072 112 E HA -0.149 4.200 4.350 -0.003 0.000 0.191 112 E C 1.940 178.916 176.600 0.627 0.000 0.985 112 E CA 0.541 57.170 56.400 0.381 0.000 0.801 112 E CB -0.104 29.812 29.700 0.360 0.000 0.750 112 E HN 0.311 nan 8.360 nan 0.000 0.452 113 Y N 1.185 121.677 120.300 0.320 0.000 2.274 113 Y HA -0.202 4.346 4.550 -0.003 0.000 0.290 113 Y C 2.508 178.491 175.900 0.137 0.000 1.145 113 Y CA 1.153 59.458 58.100 0.341 0.000 1.203 113 Y CB -0.658 37.964 38.460 0.271 0.000 0.984 113 Y HN 0.084 nan 8.280 nan 0.000 0.533 114 Q N 0.543 120.501 119.800 0.265 0.000 2.084 114 Q HA -0.187 4.151 4.340 -0.003 0.000 0.202 114 Q C 1.966 177.983 176.000 0.029 0.000 0.978 114 Q CA 1.871 57.745 55.803 0.118 0.000 0.844 114 Q CB -0.270 28.527 28.738 0.099 0.000 0.898 114 Q HN 0.545 nan 8.270 nan 0.000 0.426 115 Q N -1.104 118.725 119.800 0.047 0.000 2.084 115 Q HA -0.069 4.269 4.340 -0.003 0.000 0.202 115 Q C 1.980 177.808 176.000 -0.286 0.000 0.978 115 Q CA 1.219 56.999 55.803 -0.040 0.000 0.844 115 Q CB -0.351 28.428 28.738 0.068 0.000 0.898 115 Q HN 0.580 nan 8.270 nan 0.000 0.426 116 G N 0.728 109.140 108.800 -0.647 0.000 2.422 116 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.218 116 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.218 116 G C 1.393 175.932 174.900 -0.602 0.000 1.140 116 G CA 0.322 44.585 45.100 -1.396 0.000 0.775 116 G HN 0.191 nan 8.290 nan 0.000 0.545 117 I N 0.359 120.750 120.570 -0.299 0.000 2.202 117 I HA -0.130 4.038 4.170 -0.003 0.000 0.242 117 I C 2.765 178.798 176.117 -0.141 0.000 1.091 117 I CA 1.248 62.454 61.300 -0.157 0.000 1.368 117 I CB -0.123 37.845 38.000 -0.053 0.000 1.058 117 I HN 0.214 nan 8.210 nan 0.000 0.410 118 E N 0.333 120.455 120.200 -0.129 0.000 2.072 118 E HA -0.254 4.094 4.350 -0.003 0.000 0.191 118 E C 2.049 178.578 176.600 -0.119 0.000 0.985 118 E CA 1.104 57.445 56.400 -0.098 0.000 0.801 118 E CB -0.163 29.496 29.700 -0.069 0.000 0.750 118 E HN 0.276 nan 8.360 nan 0.000 0.452 119 L N 1.132 122.247 121.223 -0.179 0.000 2.012 119 L HA -0.183 4.155 4.340 -0.003 0.000 0.210 119 L C 2.441 179.224 176.870 -0.144 0.000 1.073 119 L CA 2.460 57.199 54.840 -0.169 0.000 0.748 119 L CB -0.970 40.945 42.059 -0.240 0.000 0.891 119 L HN 0.231 nan 8.230 nan 0.000 0.431 120 T N -4.329 110.119 114.554 -0.176 0.000 2.915 120 T HA -0.152 4.196 4.350 -0.003 0.000 0.269 120 T C 1.772 176.418 174.700 -0.090 0.000 1.071 120 T CA 0.956 62.981 62.100 -0.124 0.000 1.132 120 T CB -0.579 68.209 68.868 -0.134 0.000 0.878 120 T HN 0.361 nan 8.240 nan 0.000 0.479 121 D N 1.794 122.140 120.400 -0.089 0.000 2.088 121 D HA -0.070 4.568 4.640 -0.003 0.000 0.191 121 D C 2.168 178.437 176.300 -0.053 0.000 0.992 121 D CA 1.245 55.206 54.000 -0.065 0.000 0.831 121 D CB -0.193 40.571 40.800 -0.060 0.000 0.973 121 D HN 0.401 nan 8.370 nan 0.000 0.447 122 K N 0.209 120.576 120.400 -0.054 0.000 2.147 122 K HA -0.092 4.227 4.320 -0.003 0.000 0.205 122 K C 2.071 178.648 176.600 -0.039 0.000 1.049 122 K CA 0.906 57.168 56.287 -0.043 0.000 0.936 122 K CB 0.018 32.493 32.500 -0.042 0.000 0.722 122 K HN 0.247 nan 8.250 nan 0.000 0.446 123 E N -0.612 119.560 120.200 -0.046 0.000 2.427 123 E HA -0.039 4.309 4.350 -0.003 0.000 0.196 123 E C 0.732 177.311 176.600 -0.035 0.000 1.028 123 E CA 0.434 56.811 56.400 -0.038 0.000 0.864 123 E CB 0.256 29.931 29.700 -0.041 0.000 0.813 123 E HN 0.505 nan 8.360 nan 0.000 0.514 124 G N 2.713 111.490 108.800 -0.038 0.000 2.153 124 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.252 124 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.252 124 G C -0.021 174.857 174.900 -0.036 0.000 0.994 124 G CA 0.451 45.530 45.100 -0.034 0.000 0.698 124 G HN 0.268 nan 8.290 nan 0.000 0.521 125 D N 0.588 120.963 120.400 -0.043 0.000 2.522 125 D HA 0.251 4.889 4.640 -0.003 0.000 0.218 125 D C 1.607 177.875 176.300 -0.053 0.000 1.149 125 D CA -0.528 53.446 54.000 -0.044 0.000 0.981 125 D CB -0.444 40.330 40.800 -0.043 0.000 1.041 125 D HN 0.288 nan 8.370 nan 0.000 0.518 126 N N 1.823 120.494 118.700 -0.048 0.000 2.223 126 N HA -0.121 4.617 4.740 -0.003 0.000 0.185 126 N C 1.733 177.207 175.510 -0.061 0.000 1.016 126 N CA 0.644 53.663 53.050 -0.051 0.000 0.863 126 N CB 0.396 38.858 38.487 -0.042 0.000 0.983 126 N HN 0.264 nan 8.380 nan 0.000 0.429 127 V N 1.509 121.388 119.914 -0.057 0.000 2.307 127 V HA -0.182 3.936 4.120 -0.003 0.000 0.245 127 V C 2.289 178.329 176.094 -0.089 0.000 1.045 127 V CA 1.761 64.021 62.300 -0.066 0.000 1.024 127 V CB -0.818 30.974 31.823 -0.052 0.000 0.651 127 V HN 0.337 nan 8.190 nan 0.000 0.449 128 T N -0.096 114.410 114.554 -0.080 0.000 2.777 128 T HA -0.201 4.147 4.350 -0.003 0.000 0.266 128 T C 1.892 176.520 174.700 -0.120 0.000 1.040 128 T CA 1.560 63.605 62.100 -0.092 0.000 1.141 128 T CB -0.516 68.318 68.868 -0.056 0.000 0.868 128 T HN 0.525 nan 8.240 nan 0.000 0.444 129 N N 1.104 119.741 118.700 -0.105 0.000 2.037 129 N HA -0.215 4.523 4.740 -0.003 0.000 0.196 129 N C 1.357 176.799 175.510 -0.114 0.000 1.034 129 N CA 1.913 54.899 53.050 -0.107 0.000 0.861 129 N CB -0.192 38.244 38.487 -0.085 0.000 1.039 129 N HN 0.214 nan 8.380 nan 0.000 0.427 130 D N 0.470 120.802 120.400 -0.114 0.000 2.178 130 D HA -0.096 4.542 4.640 -0.003 0.000 0.202 130 D C 1.966 178.148 176.300 -0.196 0.000 0.974 130 D CA 0.413 54.340 54.000 -0.120 0.000 0.841 130 D CB -0.206 40.536 40.800 -0.096 0.000 0.953 130 D HN 0.378 nan 8.370 nan 0.000 0.478 131 M N -0.192 119.246 119.600 -0.270 0.000 2.065 131 M HA -0.210 4.268 4.480 -0.003 0.000 0.259 131 M C 1.550 177.417 176.300 -0.722 0.000 1.071 131 M CA 1.268 56.255 55.300 -0.521 0.000 1.109 131 M CB -0.042 32.287 32.600 -0.452 0.000 1.313 131 M HN -0.000 nan 8.290 nan 0.000 0.408 132 L N 0.776 121.760 121.223 -0.398 0.000 2.042 132 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 132 L C 2.269 179.144 176.870 0.007 0.000 1.076 132 L CA 1.834 56.566 54.840 -0.180 0.000 0.749 132 L CB -1.092 40.896 42.059 -0.119 0.000 0.893 132 L HN 0.403 nan 8.230 nan 0.000 0.432 133 I N -0.935 119.608 120.570 -0.045 0.000 2.163 133 I HA -0.327 3.841 4.170 -0.003 0.000 0.243 133 I C 2.560 178.706 176.117 0.048 0.000 1.085 133 I CA 1.297 62.610 61.300 0.020 0.000 1.347 133 I CB -0.527 37.464 38.000 -0.014 0.000 1.044 133 I HN 0.226 nan 8.210 nan 0.000 0.408 134 A N 0.709 123.507 122.820 -0.037 0.000 1.933 134 A HA -0.194 4.124 4.320 -0.003 0.000 0.218 134 A C 2.098 179.808 177.584 0.210 0.000 1.175 134 A CA 1.542 53.591 52.037 0.020 0.000 0.628 134 A CB -0.781 18.175 19.000 -0.074 0.000 0.814 134 A HN 0.324 nan 8.150 nan 0.000 0.444 135 F N -0.008 120.015 119.950 0.123 0.000 2.146 135 F HA -0.035 4.491 4.527 -0.002 0.000 0.298 135 F C 2.193 178.127 175.800 0.224 0.000 1.096 135 F CA 1.246 59.363 58.000 0.194 0.000 1.275 135 F CB -0.871 38.350 39.000 0.370 0.000 1.008 135 F HN 0.240 nan 8.300 nan 0.000 0.480 136 K N 0.285 120.960 120.400 0.458 0.000 2.097 136 K HA -0.102 4.216 4.320 -0.003 0.000 0.206 136 K C 2.241 178.956 176.600 0.191 0.000 1.049 136 K CA 1.039 57.499 56.287 0.288 0.000 0.933 136 K CB -0.190 32.465 32.500 0.259 0.000 0.717 136 K HN 0.130 nan 8.250 nan 0.000 0.442 137 A N 0.440 123.359 122.820 0.166 0.000 1.883 137 A HA -0.217 4.101 4.320 -0.003 0.000 0.217 137 A C 2.159 179.809 177.584 0.110 0.000 1.186 137 A CA 2.331 54.436 52.037 0.113 0.000 0.624 137 A CB -0.977 18.072 19.000 0.083 0.000 0.822 137 A HN 0.451 nan 8.150 nan 0.000 0.444 138 S N -0.490 115.285 115.700 0.125 0.000 2.368 138 S HA -0.095 4.373 4.470 -0.003 0.000 0.224 138 S C 1.955 176.645 174.600 0.150 0.000 1.029 138 S CA 1.208 59.452 58.200 0.073 0.000 0.988 138 S CB -0.587 62.653 63.200 0.066 0.000 0.838 138 S HN 0.467 nan 8.310 nan 0.000 0.462 139 I N 1.938 122.661 120.570 0.255 0.000 2.118 139 I HA -0.222 3.947 4.170 -0.003 0.000 0.241 139 I C 2.165 178.429 176.117 0.245 0.000 1.070 139 I CA 1.778 63.266 61.300 0.313 0.000 1.327 139 I CB -0.583 37.521 38.000 0.173 0.000 1.034 139 I HN 0.305 nan 8.210 nan 0.000 0.405 140 D N 0.677 121.183 120.400 0.178 0.000 2.182 140 D HA -0.207 4.431 4.640 -0.003 0.000 0.201 140 D C 2.060 178.494 176.300 0.224 0.000 0.986 140 D CA 1.175 55.278 54.000 0.171 0.000 0.847 140 D CB -0.207 40.669 40.800 0.126 0.000 0.942 140 D HN 0.350 nan 8.370 nan 0.000 0.467 141 K N -0.118 120.397 120.400 0.191 0.000 2.025 141 K HA -0.137 4.181 4.320 -0.003 0.000 0.207 141 K C 2.054 178.764 176.600 0.183 0.000 1.049 141 K CA 0.922 57.352 56.287 0.238 0.000 0.933 141 K CB 0.080 32.632 32.500 0.086 0.000 0.714 141 K HN 0.169 nan 8.250 nan 0.000 0.438 142 H N 0.498 119.712 119.070 0.240 0.000 2.387 142 H HA -0.090 4.464 4.556 -0.003 0.000 0.299 142 H C 2.192 177.709 175.328 0.315 0.000 1.090 142 H CA 1.487 57.705 56.048 0.282 0.000 1.332 142 H CB -0.123 29.881 29.762 0.403 0.000 1.386 142 H HN 0.234 nan 8.280 nan 0.000 0.516 143 I N -0.180 120.612 120.570 0.371 0.000 2.179 143 I HA -0.282 3.886 4.170 -0.003 0.000 0.242 143 I C 2.689 178.971 176.117 0.275 0.000 1.088 143 I CA 1.264 62.736 61.300 0.287 0.000 1.357 143 I CB -0.327 37.796 38.000 0.205 0.000 1.051 143 I HN 0.284 nan 8.210 nan 0.000 0.409 144 W N 1.828 123.202 121.300 0.125 0.000 2.321 144 W HA -0.255 4.403 4.660 -0.003 0.000 0.306 144 W C 2.223 178.789 176.519 0.077 0.000 1.217 144 W CA 1.608 59.003 57.345 0.083 0.000 1.257 144 W CB -0.467 29.020 29.460 0.046 0.000 1.145 144 W HN 0.014 nan 8.180 nan 0.000 0.509 145 M N -0.904 118.368 119.600 -0.546 0.000 2.156 145 M HA -0.088 4.390 4.480 -0.003 0.000 0.264 145 M C 2.094 178.115 176.300 -0.465 0.000 1.067 145 M CA 1.564 56.350 55.300 -0.856 0.000 1.131 145 M CB -0.858 31.228 32.600 -0.856 0.000 1.368 145 M HN -0.063 nan 8.290 nan 0.000 0.416 146 F N 0.801 120.703 119.950 -0.081 0.000 2.206 146 F HA -0.122 4.403 4.527 -0.003 0.000 0.298 146 F C 2.452 178.308 175.800 0.093 0.000 1.090 146 F CA 1.083 59.087 58.000 0.007 0.000 1.323 146 F CB -0.489 38.503 39.000 -0.013 0.000 1.028 146 F HN -0.029 nan 8.300 nan 0.000 0.492 147 K N 0.397 120.928 120.400 0.219 0.000 2.026 147 K HA -0.119 4.199 4.320 -0.003 0.000 0.208 147 K C 2.359 179.042 176.600 0.140 0.000 1.048 147 K CA 1.228 57.623 56.287 0.180 0.000 0.929 147 K CB -0.999 31.605 32.500 0.173 0.000 0.713 147 K HN 0.250 nan 8.250 nan 0.000 0.439 148 A N 1.262 124.122 122.820 0.066 0.000 1.892 148 A HA -0.222 4.097 4.320 -0.003 0.000 0.218 148 A C 2.109 179.730 177.584 0.061 0.000 1.188 148 A CA 1.710 53.767 52.037 0.034 0.000 0.631 148 A CB -0.903 18.033 19.000 -0.105 0.000 0.822 148 A HN 0.366 nan 8.150 nan 0.000 0.447 149 F N 0.349 120.259 119.950 -0.067 0.000 2.126 149 F HA -0.123 4.402 4.527 -0.003 0.000 0.299 149 F C 1.652 177.471 175.800 0.032 0.000 1.096 149 F CA 1.798 59.785 58.000 -0.022 0.000 1.255 149 F CB -0.143 38.851 39.000 -0.009 0.000 0.997 149 F HN 0.131 nan 8.300 nan 0.000 0.479 150 L N 0.048 121.378 121.223 0.179 0.000 2.599 150 L HA 0.187 4.525 4.340 -0.003 0.000 0.230 150 L C 1.602 178.478 176.870 0.010 0.000 1.141 150 L CA 0.617 55.511 54.840 0.090 0.000 0.877 150 L CB -0.946 41.230 42.059 0.194 0.000 1.009 150 L HN 0.441 nan 8.230 nan 0.000 0.447 151 G N 0.590 109.390 108.800 0.001 0.000 2.160 151 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.244 151 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.244 151 G C 0.095 175.020 174.900 0.041 0.000 1.022 151 G CA 0.080 45.182 45.100 0.005 0.000 0.741 151 G HN 0.389 nan 8.290 nan 0.000 0.508 152 K N -0.358 120.084 120.400 0.070 0.000 2.281 152 K HA 0.801 5.119 4.320 -0.003 0.000 0.242 152 K C 0.513 177.179 176.600 0.110 0.000 0.971 152 K CA -0.326 56.010 56.287 0.082 0.000 0.834 152 K CB 1.923 34.474 32.500 0.085 0.000 1.181 152 K HN 0.497 nan 8.250 nan 0.000 0.435 153 A N 1.765 124.647 122.820 0.104 0.000 2.351 153 A HA 0.257 4.575 4.320 -0.003 0.000 0.257 153 A C -1.839 175.831 177.584 0.143 0.000 1.087 153 A CA -1.158 50.954 52.037 0.125 0.000 0.798 153 A CB -0.156 18.896 19.000 0.087 0.000 1.033 153 A HN 0.481 nan 8.150 nan 0.000 0.488 154 P HA -0.113 nan 4.420 nan 0.000 0.216 154 P C 0.565 177.943 177.300 0.131 0.000 1.150 154 P CA 1.270 64.488 63.100 0.196 0.000 0.843 154 P CB 0.055 31.889 31.700 0.223 0.000 0.787 155 L N -1.496 119.785 121.223 0.097 0.000 2.818 155 L HA 0.259 4.597 4.340 -0.003 0.000 0.243 155 L C 1.104 178.009 176.870 0.059 0.000 1.185 155 L CA -0.359 54.524 54.840 0.071 0.000 0.988 155 L CB -0.385 41.708 42.059 0.056 0.000 1.292 155 L HN 0.116 nan 8.230 nan 0.000 0.519 156 E N 0.000 120.239 120.200 0.065 0.000 2.725 156 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 156 E CA 0.000 56.432 56.400 0.053 0.000 0.976 156 E CB 0.000 29.731 29.700 0.052 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440