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 2glv_1_B DATA FIRST_RESID 8 DATA SEQUENCE LQSQFFIEHI LQILPHRYPM LLVDRITELQ ANQKIVAYKN ITFNEDVFNG DATA SEQUENCE HFPNKPIFPG VLIVEGMAQS GGFLAFTSLW GFDPEIAKTK IVAFMTIDKV DATA SEQUENCE KFRIPVTPGD RLEYHLEVLK HKGMIWQVGG TAQVDGKVVA EAELKAMIAE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 177.011 176.870 0.235 0.000 1.165 8 L CA 0.000 54.997 54.840 0.262 0.000 0.813 8 L CB 0.000 42.159 42.059 0.166 0.000 0.961 9 Q N 0.253 120.229 119.800 0.293 0.000 3.110 9 Q HA 0.564 4.902 4.340 -0.003 0.000 0.360 9 Q C -0.930 175.008 176.000 -0.103 0.000 0.820 9 Q CA 0.278 56.034 55.803 -0.079 0.000 0.845 9 Q CB 1.861 30.297 28.738 -0.504 0.000 1.357 9 Q HN 0.699 nan 8.270 nan 0.000 0.480 10 S N -0.721 114.790 115.700 -0.316 0.000 2.817 10 S HA 0.238 4.707 4.470 -0.003 0.000 0.262 10 S C -1.016 173.415 174.600 -0.282 0.000 1.051 10 S CA -0.033 58.070 58.200 -0.161 0.000 1.185 10 S CB 0.454 63.612 63.200 -0.070 0.000 1.152 10 S HN 0.324 nan 8.310 nan 0.000 0.653 11 Q N 0.701 120.120 119.800 -0.636 0.000 2.269 11 Q HA 0.452 4.790 4.340 -0.003 0.000 0.263 11 Q C -2.065 173.363 176.000 -0.953 0.000 0.983 11 Q CA -0.107 55.343 55.803 -0.589 0.000 0.777 11 Q CB 1.446 29.956 28.738 -0.379 0.000 1.273 11 Q HN 0.424 nan 8.270 nan 0.000 0.440 12 F N 2.686 122.393 119.950 -0.405 0.000 2.556 12 F HA 0.552 5.077 4.527 -0.003 0.000 0.314 12 F C -0.268 175.353 175.800 -0.298 0.000 1.106 12 F CA -0.657 57.161 58.000 -0.304 0.000 0.911 12 F CB 1.432 40.296 39.000 -0.225 0.000 1.190 12 F HN 0.344 nan 8.300 nan 0.000 0.448 13 F N 2.065 122.305 119.950 0.483 0.000 2.509 13 F HA 0.378 4.905 4.527 0.001 0.000 0.334 13 F C 1.330 177.188 175.800 0.096 0.000 1.060 13 F CA -0.771 57.337 58.000 0.181 0.000 0.997 13 F CB 0.536 39.605 39.000 0.114 0.000 1.271 13 F HN 0.393 nan 8.300 nan 0.000 0.488 14 I N 1.223 121.907 120.570 0.190 0.000 2.300 14 I HA -0.276 3.892 4.170 -0.003 0.000 0.252 14 I C 1.810 177.977 176.117 0.083 0.000 1.119 14 I CA 1.753 63.099 61.300 0.077 0.000 1.384 14 I CB -0.511 37.514 38.000 0.043 0.000 1.062 14 I HN 0.594 nan 8.210 nan 0.000 0.426 15 E N -0.653 119.584 120.200 0.060 0.000 2.338 15 E HA -0.157 4.192 4.350 -0.003 0.000 0.197 15 E C 1.980 178.579 176.600 -0.000 0.000 1.007 15 E CA 0.966 57.348 56.400 -0.030 0.000 0.849 15 E CB -0.200 29.413 29.700 -0.146 0.000 0.774 15 E HN 0.631 nan 8.360 nan 0.000 0.506 16 H N -0.654 118.588 119.070 0.287 0.000 2.388 16 H HA 0.143 4.698 4.556 -0.002 0.000 0.304 16 H C 2.184 177.784 175.328 0.453 0.000 1.049 16 H CA 0.826 57.161 56.048 0.478 0.000 1.371 16 H CB -0.116 29.928 29.762 0.469 0.000 1.436 16 H HN 0.138 nan 8.280 nan 0.000 0.544 17 I N 1.151 121.897 120.570 0.293 0.000 2.151 17 I HA -0.308 3.861 4.170 -0.003 0.000 0.243 17 I C 2.516 178.723 176.117 0.150 0.000 1.080 17 I CA 1.174 62.535 61.300 0.101 0.000 1.339 17 I CB -0.451 37.486 38.000 -0.105 0.000 1.039 17 I HN 0.102 nan 8.210 nan 0.000 0.409 18 L N 0.038 121.330 121.223 0.115 0.000 2.043 18 L HA -0.291 4.048 4.340 -0.003 0.000 0.212 18 L C 2.545 179.454 176.870 0.065 0.000 1.075 18 L CA 1.639 56.525 54.840 0.076 0.000 0.752 18 L CB -0.526 41.569 42.059 0.059 0.000 0.891 18 L HN 0.349 nan 8.230 nan 0.000 0.432 19 Q N -0.883 118.987 119.800 0.116 0.000 2.488 19 Q HA -0.038 4.301 4.340 -0.003 0.000 0.211 19 Q C 1.861 177.786 176.000 -0.125 0.000 0.967 19 Q CA 0.753 56.575 55.803 0.032 0.000 0.926 19 Q CB 0.364 29.185 28.738 0.139 0.000 0.992 19 Q HN 0.603 nan 8.270 nan 0.000 0.506 20 I N -0.948 119.592 120.570 -0.051 0.000 3.812 20 I HA 0.057 4.226 4.170 -0.003 0.000 0.292 20 I C 0.365 176.337 176.117 -0.241 0.000 1.206 20 I CA 0.082 61.223 61.300 -0.265 0.000 1.370 20 I CB 0.633 38.523 38.000 -0.183 0.000 1.328 20 I HN 0.030 nan 8.210 nan 0.000 0.453 21 L N 3.035 124.253 121.223 -0.008 0.000 2.399 21 L HA 0.207 4.546 4.340 -0.003 0.000 0.266 21 L C -1.365 175.531 176.870 0.043 0.000 1.114 21 L CA -1.108 53.755 54.840 0.039 0.000 0.804 21 L CB 0.592 42.699 42.059 0.081 0.000 1.146 21 L HN -0.091 nan 8.230 nan 0.000 0.451 22 P HA 0.007 nan 4.420 nan 0.000 0.238 22 P C 0.048 177.351 177.300 0.006 0.000 1.183 22 P CA 0.290 63.382 63.100 -0.013 0.000 0.813 22 P CB 0.214 31.849 31.700 -0.108 0.000 0.944 23 H N 0.891 119.933 119.070 -0.046 0.000 3.016 23 H HA 0.223 4.778 4.556 -0.003 0.000 0.345 23 H C 1.132 176.445 175.328 -0.025 0.000 1.066 23 H CA 0.870 56.894 56.048 -0.040 0.000 1.390 23 H CB 0.202 29.937 29.762 -0.045 0.000 1.344 23 H HN -0.017 nan 8.280 nan 0.000 0.605 24 R N 0.454 121.004 120.500 0.083 0.000 2.810 24 R HA 0.161 4.499 4.340 -0.003 0.000 0.266 24 R C -1.005 175.340 176.300 0.074 0.000 1.061 24 R CA -1.226 54.920 56.100 0.077 0.000 0.943 24 R CB 0.834 31.167 30.300 0.055 0.000 1.237 24 R HN 0.634 nan 8.270 nan 0.000 0.459 25 Y N 4.041 124.340 120.300 -0.000 0.000 2.810 25 Y HA 0.030 4.579 4.550 -0.001 0.000 0.332 25 Y C -1.152 174.737 175.900 -0.018 0.000 1.243 25 Y CA -0.229 57.866 58.100 -0.008 0.000 1.537 25 Y CB 0.545 38.999 38.460 -0.010 0.000 1.265 25 Y HN 0.253 nan 8.280 nan 0.000 0.572 26 P HA 0.170 nan 4.420 nan 0.000 0.240 26 P C -0.514 176.551 177.300 -0.392 0.000 1.854 26 P CA 0.071 62.578 63.100 -0.988 0.000 1.081 26 P CB 0.391 31.344 31.700 -1.244 0.000 1.646 27 M N -0.302 119.185 119.600 -0.188 0.000 2.414 27 M HA 0.196 4.675 4.480 -0.003 0.000 0.357 27 M C 0.014 176.322 176.300 0.013 0.000 1.059 27 M CA -0.603 54.651 55.300 -0.076 0.000 0.959 27 M CB 0.402 32.977 32.600 -0.041 0.000 1.522 27 M HN 0.015 nan 8.290 nan 0.000 0.551 28 L N 2.118 123.350 121.223 0.015 0.000 2.282 28 L HA 0.322 4.660 4.340 -0.003 0.000 0.287 28 L C 0.155 177.019 176.870 -0.010 0.000 1.075 28 L CA 0.438 55.289 54.840 0.018 0.000 0.839 28 L CB 0.052 42.139 42.059 0.047 0.000 1.219 28 L HN 0.241 nan 8.230 nan 0.000 0.434 29 L N 5.778 126.971 121.223 -0.050 0.000 2.791 29 L HA 0.337 4.675 4.340 -0.003 0.000 0.239 29 L C -0.482 176.389 176.870 0.002 0.000 1.203 29 L CA -0.206 54.639 54.840 0.007 0.000 1.002 29 L CB 0.153 42.239 42.059 0.046 0.000 1.295 29 L HN 0.320 nan 8.230 nan 0.000 0.504 30 V N -0.614 119.259 119.914 -0.068 0.000 2.525 30 V HA 0.250 4.369 4.120 -0.003 0.000 0.299 30 V C -0.069 175.951 176.094 -0.122 0.000 1.034 30 V CA -0.478 61.773 62.300 -0.082 0.000 0.863 30 V CB 2.229 33.932 31.823 -0.200 0.000 0.999 30 V HN 0.100 nan 8.190 nan 0.000 0.423 31 D N 2.821 123.110 120.400 -0.185 0.000 2.323 31 D HA 0.150 4.789 4.640 -0.003 0.000 0.218 31 D C 0.833 176.934 176.300 -0.332 0.000 0.973 31 D CA 0.542 54.399 54.000 -0.239 0.000 0.890 31 D CB 0.986 41.629 40.800 -0.263 0.000 1.011 31 D HN 0.424 nan 8.370 nan 0.000 0.499 32 R N 0.124 120.298 120.500 -0.543 0.000 2.668 32 R HA 0.483 4.821 4.340 -0.003 0.000 0.272 32 R C -1.652 174.441 176.300 -0.345 0.000 1.019 32 R CA -0.507 55.308 56.100 -0.475 0.000 0.894 32 R CB 1.655 31.610 30.300 -0.575 0.000 1.228 32 R HN -0.194 nan 8.270 nan 0.000 0.460 33 I N 3.982 124.402 120.570 -0.250 0.000 2.388 33 I HA 0.152 4.321 4.170 -0.003 0.000 0.281 33 I C 1.340 177.403 176.117 -0.090 0.000 1.046 33 I CA -0.418 60.811 61.300 -0.119 0.000 1.187 33 I CB 1.832 39.772 38.000 -0.100 0.000 1.351 33 I HN 0.826 nan 8.210 nan 0.000 0.472 34 T N 0.794 115.335 114.554 -0.022 0.000 2.777 34 T HA -0.047 4.302 4.350 -0.003 0.000 0.266 34 T C 0.688 175.378 174.700 -0.017 0.000 1.040 34 T CA 0.835 62.920 62.100 -0.025 0.000 1.141 34 T CB 0.252 69.153 68.868 0.055 0.000 0.868 34 T HN 0.564 nan 8.240 nan 0.000 0.444 35 E N -0.091 120.132 120.200 0.039 0.000 2.292 35 E HA 0.539 4.887 4.350 -0.003 0.000 0.272 35 E C -2.217 174.449 176.600 0.109 0.000 0.881 35 E CA -0.969 55.465 56.400 0.056 0.000 0.754 35 E CB 2.046 31.787 29.700 0.069 0.000 1.201 35 E HN 0.184 nan 8.360 nan 0.000 0.425 36 L N 3.297 124.593 121.223 0.122 0.000 2.505 36 L HA 0.371 4.709 4.340 -0.003 0.000 0.266 36 L C -1.788 175.167 176.870 0.143 0.000 0.954 36 L CA -0.183 54.766 54.840 0.181 0.000 0.852 36 L CB 1.939 44.197 42.059 0.332 0.000 1.282 36 L HN 0.662 nan 8.230 nan 0.000 0.403 37 Q N 3.617 123.492 119.800 0.126 0.000 2.337 37 Q HA 0.738 5.077 4.340 -0.003 0.000 0.264 37 Q C -0.464 175.593 176.000 0.096 0.000 1.007 37 Q CA -0.602 55.259 55.803 0.096 0.000 0.727 37 Q CB 1.905 30.689 28.738 0.077 0.000 1.256 37 Q HN 0.963 nan 8.270 nan 0.000 0.467 38 A N 3.217 126.090 122.820 0.088 0.000 2.615 38 A HA -0.107 4.212 4.320 -0.003 0.000 0.230 38 A C 0.717 178.352 177.584 0.086 0.000 1.062 38 A CA 1.145 53.227 52.037 0.075 0.000 0.758 38 A CB -0.094 18.939 19.000 0.055 0.000 0.995 38 A HN 1.139 nan 8.150 nan 0.000 0.511 39 N N -1.445 117.333 118.700 0.131 0.000 2.866 39 N HA -0.275 4.464 4.740 -0.003 0.000 0.228 39 N C 1.236 176.818 175.510 0.120 0.000 0.811 39 N CA 2.451 55.599 53.050 0.163 0.000 1.212 39 N CB -0.487 38.028 38.487 0.047 0.000 0.982 39 N HN 0.759 nan 8.380 nan 0.000 0.623 40 Q N 0.066 119.923 119.800 0.095 0.000 1.596 40 Q HA 0.184 4.522 4.340 -0.003 0.000 0.516 40 Q C 0.681 176.745 176.000 0.107 0.000 0.916 40 Q CA 1.282 57.134 55.803 0.083 0.000 0.888 40 Q CB -0.033 28.745 28.738 0.067 0.000 1.242 40 Q HN 0.544 nan 8.270 nan 0.000 0.383 41 K N -0.719 119.745 120.400 0.106 0.000 2.261 41 K HA 0.786 5.105 4.320 -0.003 0.000 0.242 41 K C -0.813 175.866 176.600 0.132 0.000 1.083 41 K CA -0.738 55.622 56.287 0.121 0.000 0.880 41 K CB 1.747 34.316 32.500 0.116 0.000 1.353 41 K HN 0.317 nan 8.250 nan 0.000 0.486 42 I N -0.271 120.386 120.570 0.146 0.000 2.842 42 I HA 0.432 4.601 4.170 -0.003 0.000 0.297 42 I C -1.852 174.353 176.117 0.148 0.000 1.380 42 I CA -1.043 60.348 61.300 0.151 0.000 1.018 42 I CB 2.316 40.412 38.000 0.160 0.000 1.311 42 I HN 0.404 nan 8.210 nan 0.000 0.439 43 V N 6.992 126.982 119.914 0.125 0.000 2.419 43 V HA 0.845 4.964 4.120 -0.003 0.000 0.287 43 V C -0.006 176.125 176.094 0.060 0.000 1.017 43 V CA 0.017 62.361 62.300 0.074 0.000 0.844 43 V CB 1.012 32.903 31.823 0.114 0.000 1.011 43 V HN 0.877 nan 8.190 nan 0.000 0.429 44 A N 4.994 127.858 122.820 0.073 0.000 2.470 44 A HA 1.129 5.448 4.320 -0.003 0.000 0.271 44 A C -1.220 176.495 177.584 0.218 0.000 1.269 44 A CA -0.615 51.483 52.037 0.102 0.000 0.828 44 A CB 2.143 21.167 19.000 0.039 0.000 1.374 44 A HN 1.541 nan 8.150 nan 0.000 0.454 45 Y N -1.916 118.423 120.300 0.066 0.000 2.687 45 Y HA 0.669 5.217 4.550 -0.003 0.000 0.338 45 Y C -1.241 174.665 175.900 0.010 0.000 1.189 45 Y CA -0.952 57.109 58.100 -0.064 0.000 1.097 45 Y CB 0.989 39.345 38.460 -0.173 0.000 1.342 45 Y HN 0.731 nan 8.280 nan 0.000 0.461 46 K N 2.868 123.285 120.400 0.028 0.000 2.345 46 K HA 0.459 4.778 4.320 -0.003 0.000 0.255 46 K C -1.495 175.122 176.600 0.029 0.000 0.934 46 K CA -0.806 55.480 56.287 -0.001 0.000 0.801 46 K CB 1.330 33.883 32.500 0.088 0.000 1.137 46 K HN 0.873 nan 8.250 nan 0.000 0.424 47 N N 3.202 121.930 118.700 0.047 0.000 2.529 47 N HA 0.254 4.992 4.740 -0.003 0.000 0.278 47 N C -0.607 174.878 175.510 -0.041 0.000 1.146 47 N CA -0.153 52.935 53.050 0.064 0.000 0.980 47 N CB 0.599 39.151 38.487 0.108 0.000 1.124 47 N HN 0.436 nan 8.380 nan 0.000 0.458 48 I N 1.139 121.670 120.570 -0.064 0.000 2.382 48 I HA 0.256 4.424 4.170 -0.003 0.000 0.286 48 I C 0.723 176.864 176.117 0.041 0.000 1.002 48 I CA -0.341 60.916 61.300 -0.071 0.000 1.135 48 I CB 0.798 38.696 38.000 -0.169 0.000 1.288 48 I HN 0.318 nan 8.210 nan 0.000 0.448 49 T N 3.835 118.468 114.554 0.132 0.000 2.910 49 T HA 0.402 4.750 4.350 -0.003 0.000 0.287 49 T C 0.539 175.360 174.700 0.201 0.000 1.050 49 T CA -0.344 61.839 62.100 0.138 0.000 1.011 49 T CB 1.311 70.258 68.868 0.132 0.000 1.195 49 T HN 0.367 nan 8.240 nan 0.000 0.540 50 F N 1.888 121.835 119.950 -0.005 0.000 2.367 50 F HA 0.276 4.802 4.527 -0.003 0.000 0.298 50 F C 1.785 177.699 175.800 0.190 0.000 1.094 50 F CA 0.944 58.912 58.000 -0.053 0.000 1.409 50 F CB -0.109 38.837 39.000 -0.089 0.000 1.064 50 F HN 0.643 nan 8.300 nan 0.000 0.528 51 N N 1.423 120.241 118.700 0.197 0.000 2.626 51 N HA -0.076 4.663 4.740 -0.003 0.000 0.226 51 N C -0.815 174.762 175.510 0.111 0.000 1.376 51 N CA 0.121 53.249 53.050 0.129 0.000 0.894 51 N CB -0.332 38.242 38.487 0.145 0.000 1.218 51 N HN 0.476 nan 8.380 nan 0.000 0.492 52 E N -0.358 119.921 120.200 0.132 0.000 2.187 52 E HA 0.019 4.368 4.350 -0.003 0.000 0.268 52 E C -0.155 176.421 176.600 -0.039 0.000 0.896 52 E CA -0.584 55.865 56.400 0.080 0.000 0.766 52 E CB 1.772 31.515 29.700 0.072 0.000 1.142 52 E HN 0.136 nan 8.360 nan 0.000 0.408 53 D N 1.936 122.313 120.400 -0.038 0.000 2.149 53 D HA -0.183 4.456 4.640 -0.003 0.000 0.198 53 D C 1.664 177.866 176.300 -0.163 0.000 0.990 53 D CA 0.939 54.898 54.000 -0.069 0.000 0.839 53 D CB 0.187 40.976 40.800 -0.019 0.000 0.948 53 D HN 0.273 nan 8.370 nan 0.000 0.460 54 V N -0.371 119.368 119.914 -0.292 0.000 2.380 54 V HA -0.269 3.850 4.120 -0.003 0.000 0.251 54 V C 1.773 177.633 176.094 -0.391 0.000 1.063 54 V CA 1.770 63.822 62.300 -0.413 0.000 1.055 54 V CB -0.649 30.807 31.823 -0.612 0.000 0.657 54 V HN 0.310 nan 8.190 nan 0.000 0.455 55 F N 0.237 120.097 119.950 -0.150 0.000 2.641 55 F HA -0.062 4.463 4.527 -0.003 0.000 0.298 55 F C 2.205 177.923 175.800 -0.137 0.000 1.146 55 F CA 0.916 58.821 58.000 -0.160 0.000 1.464 55 F CB -0.427 38.398 39.000 -0.292 0.000 1.101 55 F HN 0.269 nan 8.300 nan 0.000 0.585 56 N N 0.158 118.852 118.700 -0.011 0.000 2.309 56 N HA -0.064 4.674 4.740 -0.003 0.000 0.182 56 N C 1.980 177.508 175.510 0.031 0.000 1.018 56 N CA 1.303 54.361 53.050 0.014 0.000 0.876 56 N CB -0.183 38.300 38.487 -0.007 0.000 0.972 56 N HN 0.355 nan 8.380 nan 0.000 0.434 57 G N -2.036 106.759 108.800 -0.009 0.000 3.274 57 G HA2 0.005 3.964 3.960 -0.003 0.000 0.250 57 G HA3 0.005 3.964 3.960 -0.003 0.000 0.250 57 G C -0.172 174.673 174.900 -0.092 0.000 1.024 57 G CA -0.147 44.947 45.100 -0.011 0.000 0.840 57 G HN 0.309 nan 8.290 nan 0.000 0.522 58 H N -0.301 118.597 119.070 -0.287 0.000 2.429 58 H HA 0.590 5.144 4.556 -0.002 0.000 0.231 58 H C -1.349 173.743 175.328 -0.393 0.000 1.416 58 H CA -0.579 55.004 56.048 -0.776 0.000 1.443 58 H CB -0.086 29.243 29.762 -0.721 0.000 1.591 58 H HN 0.031 nan 8.280 nan 0.000 0.507 59 F N 1.334 121.357 119.950 0.121 0.000 2.620 59 F HA 0.438 4.964 4.527 -0.002 0.000 0.320 59 F C -2.214 173.633 175.800 0.078 0.000 1.069 59 F CA -2.928 55.081 58.000 0.015 0.000 0.953 59 F CB 1.328 40.279 39.000 -0.082 0.000 1.322 59 F HN 0.254 nan 8.300 nan 0.000 0.479 60 P HA 0.074 nan 4.420 nan 0.000 0.261 60 P C -0.841 176.559 177.300 0.167 0.000 1.203 60 P CA 0.648 63.856 63.100 0.181 0.000 0.767 60 P CB -0.070 31.709 31.700 0.132 0.000 0.785 61 N N 1.972 120.776 118.700 0.173 0.000 2.780 61 N HA -0.176 4.563 4.740 -0.003 0.000 0.247 61 N C -0.240 175.345 175.510 0.126 0.000 1.076 61 N CA 0.257 53.384 53.050 0.129 0.000 0.688 61 N CB -0.625 37.910 38.487 0.079 0.000 0.957 61 N HN 0.424 nan 8.380 nan 0.000 0.551 62 K N -0.718 119.790 120.400 0.180 0.000 2.371 62 K HA 0.069 4.388 4.320 -0.003 0.000 0.228 62 K C -3.057 173.702 176.600 0.265 0.000 1.711 62 K CA -0.561 55.834 56.287 0.180 0.000 0.735 62 K CB 0.478 33.069 32.500 0.152 0.000 1.390 62 K HN 0.035 nan 8.250 nan 0.000 0.390 63 P HA 0.268 nan 4.420 nan 0.000 0.271 63 P C -0.174 177.291 177.300 0.275 0.000 1.226 63 P CA -0.281 62.969 63.100 0.250 0.000 0.765 63 P CB 0.727 32.386 31.700 -0.069 0.000 0.835 64 I N 4.297 125.152 120.570 0.476 0.000 2.499 64 I HA 0.235 4.404 4.170 -0.003 0.000 0.288 64 I C 0.058 176.484 176.117 0.515 0.000 1.048 64 I CA -1.008 60.562 61.300 0.451 0.000 1.062 64 I CB 1.270 39.529 38.000 0.432 0.000 1.238 64 I HN 0.230 nan 8.210 nan 0.000 0.426 65 F N 8.484 128.623 119.950 0.314 0.000 2.543 65 F HA 0.309 4.835 4.527 -0.003 0.000 0.375 65 F C -1.834 173.865 175.800 -0.168 0.000 1.075 65 F CA -1.731 56.321 58.000 0.087 0.000 1.225 65 F CB 0.500 39.575 39.000 0.124 0.000 1.099 65 F HN 0.250 nan 8.300 nan 0.000 0.561 66 P HA 0.051 nan 4.420 nan 0.000 0.263 66 P C 0.674 177.603 177.300 -0.618 0.000 1.195 66 P CA 0.524 63.080 63.100 -0.906 0.000 0.762 66 P CB 0.741 31.793 31.700 -1.080 0.000 0.799 67 G N 3.074 111.505 108.800 -0.615 0.000 2.469 67 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.219 67 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.219 67 G C 1.347 176.019 174.900 -0.380 0.000 1.150 67 G CA 1.138 45.657 45.100 -0.967 0.000 0.763 67 G HN 0.499 nan 8.290 nan 0.000 0.561 68 V N -1.081 118.667 119.914 -0.277 0.000 2.720 68 V HA 0.039 4.157 4.120 -0.003 0.000 0.256 68 V C 2.505 178.525 176.094 -0.124 0.000 1.082 68 V CA 1.390 63.646 62.300 -0.073 0.000 1.101 68 V CB -0.412 31.356 31.823 -0.091 0.000 0.693 68 V HN 0.344 nan 8.190 nan 0.000 0.479 69 L N -0.806 120.247 121.223 -0.284 0.000 2.341 69 L HA 0.152 4.490 4.340 -0.003 0.000 0.214 69 L C 2.482 179.367 176.870 0.025 0.000 1.115 69 L CA 0.924 55.600 54.840 -0.274 0.000 0.820 69 L CB -0.236 41.400 42.059 -0.705 0.000 0.944 69 L HN 0.276 nan 8.230 nan 0.000 0.452 70 I N -0.838 119.811 120.570 0.132 0.000 2.252 70 I HA -0.224 3.945 4.170 -0.003 0.000 0.245 70 I C 2.399 178.693 176.117 0.294 0.000 1.102 70 I CA 0.893 62.421 61.300 0.380 0.000 1.385 70 I CB -0.139 38.101 38.000 0.401 0.000 1.064 70 I HN -0.008 nan 8.210 nan 0.000 0.414 71 V N 0.733 120.770 119.914 0.204 0.000 2.358 71 V HA -0.262 3.856 4.120 -0.003 0.000 0.246 71 V C 2.522 178.563 176.094 -0.088 0.000 1.047 71 V CA 2.059 64.413 62.300 0.089 0.000 1.035 71 V CB -0.599 31.286 31.823 0.103 0.000 0.658 71 V HN 0.419 nan 8.190 nan 0.000 0.452 72 E N 1.243 121.381 120.200 -0.104 0.000 2.118 72 E HA -0.151 4.197 4.350 -0.003 0.000 0.195 72 E C 2.176 178.605 176.600 -0.284 0.000 0.992 72 E CA 1.744 58.016 56.400 -0.213 0.000 0.804 72 E CB -0.835 28.779 29.700 -0.143 0.000 0.741 72 E HN 0.467 nan 8.360 nan 0.000 0.458 73 G N 0.050 108.737 108.800 -0.188 0.000 2.422 73 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.218 73 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.218 73 G C 1.604 175.928 174.900 -0.960 0.000 1.140 73 G CA 0.982 45.806 45.100 -0.460 0.000 0.775 73 G HN 0.258 nan 8.290 nan 0.000 0.545 74 M N 0.639 119.925 119.600 -0.524 0.000 2.156 74 M HA 0.080 4.558 4.480 -0.003 0.000 0.264 74 M C 3.087 179.195 176.300 -0.320 0.000 1.067 74 M CA 1.180 56.264 55.300 -0.360 0.000 1.131 74 M CB -0.259 32.335 32.600 -0.010 0.000 1.368 74 M HN 0.299 nan 8.290 nan 0.000 0.416 75 A N 0.607 123.155 122.820 -0.453 0.000 1.865 75 A HA -0.234 4.085 4.320 -0.003 0.000 0.217 75 A C 2.008 179.359 177.584 -0.388 0.000 1.191 75 A CA 1.757 53.319 52.037 -0.793 0.000 0.623 75 A CB -0.892 16.987 19.000 -1.868 0.000 0.826 75 A HN 0.565 nan 8.150 nan 0.000 0.444 76 Q N -0.346 119.187 119.800 -0.444 0.000 2.077 76 Q HA -0.167 4.171 4.340 -0.003 0.000 0.206 76 Q C 2.496 178.396 176.000 -0.166 0.000 0.989 76 Q CA 1.819 57.426 55.803 -0.326 0.000 0.853 76 Q CB -0.332 28.111 28.738 -0.491 0.000 0.907 76 Q HN 0.638 nan 8.270 nan 0.000 0.418 77 S N 0.388 115.937 115.700 -0.252 0.000 2.353 77 S HA -0.175 4.294 4.470 -0.003 0.000 0.222 77 S C 1.955 176.580 174.600 0.042 0.000 1.035 77 S CA 1.261 59.386 58.200 -0.125 0.000 1.025 77 S CB -0.758 62.324 63.200 -0.197 0.000 0.902 77 S HN 0.664 nan 8.310 nan 0.000 0.440 78 G N 1.123 109.963 108.800 0.066 0.000 2.459 78 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.217 78 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.217 78 G C 1.492 176.451 174.900 0.097 0.000 1.183 78 G CA 1.077 46.258 45.100 0.136 0.000 0.776 78 G HN 0.577 nan 8.290 nan 0.000 0.552 79 G N 0.574 109.488 108.800 0.191 0.000 2.553 79 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.218 79 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.218 79 G C 1.665 176.580 174.900 0.025 0.000 1.195 79 G CA 1.128 46.294 45.100 0.111 0.000 0.779 79 G HN 0.369 nan 8.290 nan 0.000 0.577 80 F N 0.989 120.899 119.950 -0.066 0.000 2.120 80 F HA -0.109 4.416 4.527 -0.003 0.000 0.300 80 F C 2.365 178.121 175.800 -0.073 0.000 1.095 80 F CA 1.721 59.681 58.000 -0.068 0.000 1.249 80 F CB -0.278 38.667 39.000 -0.091 0.000 0.995 80 F HN 0.146 nan 8.300 nan 0.000 0.480 81 L N 0.853 122.119 121.223 0.071 0.000 2.012 81 L HA -0.106 4.232 4.340 -0.003 0.000 0.210 81 L C 2.458 179.122 176.870 -0.343 0.000 1.073 81 L CA 2.197 57.006 54.840 -0.052 0.000 0.748 81 L CB -1.528 40.539 42.059 0.013 0.000 0.891 81 L HN 0.150 nan 8.230 nan 0.000 0.431 82 A N -0.703 121.788 122.820 -0.548 0.000 1.873 82 A HA -0.299 4.019 4.320 -0.003 0.000 0.218 82 A C 2.294 179.511 177.584 -0.612 0.000 1.193 82 A CA 2.180 53.496 52.037 -1.202 0.000 0.629 82 A CB -1.383 16.875 19.000 -1.237 0.000 0.826 82 A HN 0.575 nan 8.150 nan 0.000 0.447 83 F N 1.868 121.589 119.950 -0.381 0.000 2.046 83 F HA -0.215 4.310 4.527 -0.003 0.000 0.297 83 F C 2.818 178.566 175.800 -0.086 0.000 1.123 83 F CA 2.740 60.678 58.000 -0.105 0.000 1.199 83 F CB -0.857 37.965 39.000 -0.297 0.000 0.972 83 F HN 0.345 nan 8.300 nan 0.000 0.474 84 T N -2.921 111.417 114.554 -0.361 0.000 2.929 84 T HA -0.161 4.188 4.350 -0.003 0.000 0.271 84 T C 1.720 176.289 174.700 -0.218 0.000 1.085 84 T CA 1.064 62.955 62.100 -0.348 0.000 1.125 84 T CB -0.828 67.811 68.868 -0.381 0.000 0.874 84 T HN 0.246 nan 8.240 nan 0.000 0.494 85 S N 0.029 115.595 115.700 -0.224 0.000 2.849 85 S HA 0.526 4.994 4.470 -0.003 0.000 0.244 85 S C 0.565 175.142 174.600 -0.038 0.000 1.297 85 S CA -0.636 57.502 58.200 -0.104 0.000 1.241 85 S CB -1.008 62.123 63.200 -0.115 0.000 0.958 85 S HN 0.592 nan 8.310 nan 0.000 0.489 86 L N -1.431 119.689 121.223 -0.170 0.000 1.276 86 L HA 0.164 4.502 4.340 -0.003 0.000 0.093 86 L C 0.821 177.414 176.870 -0.461 0.000 1.433 86 L CA -0.111 54.521 54.840 -0.347 0.000 1.166 86 L CB -0.184 41.497 42.059 -0.630 0.000 2.405 86 L HN 0.390 nan 8.230 nan 0.000 0.460 87 W N 1.942 122.968 121.300 -0.457 0.000 3.103 87 W HA 0.480 5.138 4.660 -0.002 0.000 0.325 87 W C 1.159 177.396 176.519 -0.470 0.000 1.170 87 W CA 0.718 57.764 57.345 -0.498 0.000 1.712 87 W CB 0.414 29.405 29.460 -0.781 0.000 1.068 87 W HN 0.348 nan 8.180 nan 0.000 0.592 88 G N 1.813 110.465 108.800 -0.245 0.000 2.877 88 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.279 88 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.279 88 G C -0.780 174.068 174.900 -0.087 0.000 1.431 88 G CA -0.629 44.404 45.100 -0.112 0.000 0.883 88 G HN 0.095 nan 8.290 nan 0.000 0.547 89 F N 2.039 121.974 119.950 -0.025 0.000 2.495 89 F HA 0.376 4.901 4.527 -0.003 0.000 0.339 89 F C 0.639 176.533 175.800 0.156 0.000 1.226 89 F CA 0.656 58.699 58.000 0.071 0.000 0.998 89 F CB 0.249 39.348 39.000 0.164 0.000 1.180 89 F HN 0.417 nan 8.300 nan 0.000 0.611 90 D N 8.241 128.611 120.400 -0.050 0.000 2.363 90 D HA 0.230 4.868 4.640 -0.003 0.000 0.258 90 D C -2.060 174.221 176.300 -0.031 0.000 1.259 90 D CA -1.817 52.194 54.000 0.018 0.000 0.921 90 D CB 1.592 42.446 40.800 0.089 0.000 1.201 90 D HN 0.172 nan 8.370 nan 0.000 0.524 91 P HA -0.204 nan 4.420 nan 0.000 0.218 91 P C 1.077 178.267 177.300 -0.183 0.000 1.154 91 P CA 1.286 64.217 63.100 -0.282 0.000 0.872 91 P CB 0.592 32.182 31.700 -0.184 0.000 0.790 92 E N -0.680 119.471 120.200 -0.082 0.000 1.963 92 E HA -0.209 4.139 4.350 -0.003 0.000 0.215 92 E C 1.973 178.511 176.600 -0.104 0.000 0.993 92 E CA 1.289 57.649 56.400 -0.066 0.000 0.880 92 E CB -0.793 28.898 29.700 -0.015 0.000 0.811 92 E HN 0.029 nan 8.360 nan 0.000 0.539 93 I N 1.216 121.749 120.570 -0.062 0.000 2.161 93 I HA -0.383 3.785 4.170 -0.003 0.000 0.246 93 I C 2.544 178.487 176.117 -0.290 0.000 1.048 93 I CA 1.794 62.993 61.300 -0.168 0.000 1.314 93 I CB -1.944 35.851 38.000 -0.343 0.000 1.014 93 I HN 0.232 nan 8.210 nan 0.000 0.418 94 A N 0.801 123.382 122.820 -0.398 0.000 1.881 94 A HA -0.336 3.983 4.320 -0.003 0.000 0.219 94 A C 2.469 179.753 177.584 -0.500 0.000 1.215 94 A CA 2.677 54.175 52.037 -0.897 0.000 0.648 94 A CB -0.917 17.390 19.000 -1.156 0.000 0.832 94 A HN 0.483 nan 8.150 nan 0.000 0.455 95 K N -1.204 118.997 120.400 -0.331 0.000 2.173 95 K HA -0.184 4.135 4.320 -0.003 0.000 0.207 95 K C 1.878 178.362 176.600 -0.194 0.000 1.046 95 K CA 1.938 58.093 56.287 -0.221 0.000 0.929 95 K CB -0.342 32.067 32.500 -0.152 0.000 0.720 95 K HN 0.623 nan 8.250 nan 0.000 0.453 96 T N 1.377 115.809 114.554 -0.202 0.000 2.577 96 T HA -0.057 4.291 4.350 -0.003 0.000 0.241 96 T C 0.436 175.029 174.700 -0.179 0.000 1.163 96 T CA 0.453 62.457 62.100 -0.161 0.000 1.401 96 T CB -0.131 68.648 68.868 -0.149 0.000 0.956 96 T HN 0.136 nan 8.240 nan 0.000 0.397 97 K N 1.338 121.605 120.400 -0.223 0.000 2.443 97 K HA 0.152 4.471 4.320 -0.003 0.000 0.268 97 K C -0.058 176.421 176.600 -0.201 0.000 0.971 97 K CA 0.407 56.570 56.287 -0.207 0.000 0.902 97 K CB -0.073 32.236 32.500 -0.318 0.000 0.950 97 K HN 0.530 nan 8.250 nan 0.000 0.525 98 I N -0.379 120.114 120.570 -0.129 0.000 2.731 98 I HA 0.009 4.177 4.170 -0.003 0.000 0.286 98 I C -0.734 175.366 176.117 -0.029 0.000 1.421 98 I CA -0.707 60.532 61.300 -0.100 0.000 1.071 98 I CB 1.524 39.465 38.000 -0.099 0.000 1.375 98 I HN 0.191 nan 8.210 nan 0.000 0.425 99 V N 5.843 125.768 119.914 0.019 0.000 2.953 99 V HA 0.403 4.521 4.120 -0.003 0.000 0.304 99 V C 0.619 176.783 176.094 0.117 0.000 1.138 99 V CA 0.943 63.301 62.300 0.096 0.000 1.266 99 V CB 0.940 32.916 31.823 0.254 0.000 0.923 99 V HN 0.855 nan 8.190 nan 0.000 0.505 100 A N 4.483 127.362 122.820 0.097 0.000 2.511 100 A HA 0.630 4.948 4.320 -0.003 0.000 0.292 100 A C -1.147 176.475 177.584 0.065 0.000 1.045 100 A CA -0.559 51.554 52.037 0.127 0.000 0.870 100 A CB 0.494 19.523 19.000 0.048 0.000 1.361 100 A HN 0.471 nan 8.150 nan 0.000 0.396 101 F N 2.498 122.479 119.950 0.053 0.000 2.424 101 F HA 0.459 4.984 4.527 -0.003 0.000 0.356 101 F C 1.334 177.161 175.800 0.045 0.000 1.110 101 F CA -0.464 57.569 58.000 0.055 0.000 1.161 101 F CB 1.639 40.669 39.000 0.051 0.000 1.115 101 F HN 0.634 nan 8.300 nan 0.000 0.507 102 M N 0.781 120.435 119.600 0.091 0.000 2.501 102 M HA 0.102 4.581 4.480 -0.003 0.000 0.261 102 M C 0.505 176.861 176.300 0.094 0.000 1.129 102 M CA 0.443 55.787 55.300 0.073 0.000 1.126 102 M CB 0.011 32.625 32.600 0.023 0.000 1.359 102 M HN 0.590 nan 8.290 nan 0.000 0.471 103 T N -1.923 112.709 114.554 0.129 0.000 2.816 103 T HA 0.789 5.138 4.350 -0.003 0.000 0.299 103 T C -0.881 173.915 174.700 0.160 0.000 1.230 103 T CA -0.904 61.268 62.100 0.119 0.000 1.007 103 T CB 1.858 70.774 68.868 0.080 0.000 1.289 103 T HN 0.023 nan 8.240 nan 0.000 0.508 104 I N 0.743 121.381 120.570 0.113 0.000 2.649 104 I HA 0.522 4.690 4.170 -0.003 0.000 0.289 104 I C -1.577 174.577 176.117 0.062 0.000 1.222 104 I CA -0.570 60.790 61.300 0.100 0.000 1.046 104 I CB 2.332 40.382 38.000 0.082 0.000 1.272 104 I HN 0.730 nan 8.210 nan 0.000 0.425 105 D N 4.036 124.467 120.400 0.052 0.000 2.552 105 D HA 0.476 5.114 4.640 -0.003 0.000 0.239 105 D C -1.043 175.261 176.300 0.007 0.000 1.139 105 D CA -0.518 53.500 54.000 0.029 0.000 0.914 105 D CB 1.570 42.391 40.800 0.035 0.000 1.461 105 D HN 0.230 nan 8.370 nan 0.000 0.462 106 K N -0.240 120.156 120.400 -0.007 0.000 3.730 106 K HA -0.106 4.213 4.320 -0.003 0.000 0.276 106 K C -1.173 175.385 176.600 -0.070 0.000 0.904 106 K CA 0.258 56.529 56.287 -0.027 0.000 0.741 106 K CB -1.249 31.246 32.500 -0.008 0.000 1.542 106 K HN 0.122 nan 8.250 nan 0.000 0.446 107 V N 1.655 121.497 119.914 -0.120 0.000 2.383 107 V HA 0.240 4.358 4.120 -0.003 0.000 0.275 107 V C 0.371 176.243 176.094 -0.371 0.000 1.036 107 V CA -0.324 61.815 62.300 -0.269 0.000 0.889 107 V CB 1.335 32.972 31.823 -0.310 0.000 0.985 107 V HN 0.257 nan 8.190 nan 0.000 0.459 108 K N 5.476 125.641 120.400 -0.393 0.000 2.376 108 K HA 0.574 4.892 4.320 -0.003 0.000 0.257 108 K C -1.366 175.019 176.600 -0.359 0.000 0.939 108 K CA -0.376 55.736 56.287 -0.292 0.000 0.809 108 K CB 2.291 34.728 32.500 -0.106 0.000 1.121 108 K HN 0.448 nan 8.250 nan 0.000 0.425 109 F N 2.634 122.620 119.950 0.060 0.000 2.388 109 F HA 0.360 4.885 4.527 -0.003 0.000 0.358 109 F C 1.414 177.253 175.800 0.064 0.000 1.122 109 F CA -0.651 57.390 58.000 0.069 0.000 1.056 109 F CB 1.273 40.319 39.000 0.076 0.000 1.155 109 F HN 0.388 nan 8.300 nan 0.000 0.461 110 R N 2.794 123.428 120.500 0.224 0.000 2.195 110 R HA 0.383 4.721 4.340 -0.003 0.000 0.197 110 R C -0.204 176.176 176.300 0.133 0.000 0.990 110 R CA 0.486 56.673 56.100 0.144 0.000 1.048 110 R CB 0.738 31.096 30.300 0.097 0.000 0.997 110 R HN 0.463 nan 8.270 nan 0.000 0.502 111 I N 2.912 123.571 120.570 0.148 0.000 2.571 111 I HA 0.264 4.432 4.170 -0.003 0.000 0.289 111 I C -2.498 173.696 176.117 0.127 0.000 1.115 111 I CA -2.597 58.773 61.300 0.117 0.000 1.045 111 I CB 2.661 40.714 38.000 0.089 0.000 1.238 111 I HN -0.182 nan 8.210 nan 0.000 0.424 112 P HA 0.092 nan 4.420 nan 0.000 0.267 112 P C -0.501 176.875 177.300 0.127 0.000 1.205 112 P CA -0.030 63.145 63.100 0.125 0.000 0.765 112 P CB 1.013 32.788 31.700 0.125 0.000 0.828 113 V N 3.886 123.896 119.914 0.160 0.000 2.567 113 V HA 0.488 4.606 4.120 -0.003 0.000 0.289 113 V C 1.051 177.259 176.094 0.190 0.000 1.049 113 V CA 0.044 62.437 62.300 0.155 0.000 0.969 113 V CB 1.145 33.081 31.823 0.187 0.000 0.995 113 V HN 0.877 nan 8.190 nan 0.000 0.471 114 T N 2.565 117.184 114.554 0.108 0.000 2.838 114 T HA 0.610 4.958 4.350 -0.003 0.000 0.292 114 T C -3.157 171.527 174.700 -0.028 0.000 1.113 114 T CA -2.410 59.723 62.100 0.056 0.000 1.008 114 T CB 1.984 70.869 68.868 0.027 0.000 1.259 114 T HN 0.351 nan 8.240 nan 0.000 0.520 115 P HA 0.346 nan 4.420 nan 0.000 0.265 115 P C 1.059 178.332 177.300 -0.045 0.000 1.193 115 P CA 1.578 64.609 63.100 -0.115 0.000 0.765 115 P CB 0.204 31.824 31.700 -0.133 0.000 0.823 116 G N 1.580 110.366 108.800 -0.022 0.000 2.213 116 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.226 116 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.226 116 G C -0.053 174.829 174.900 -0.029 0.000 0.992 116 G CA -0.360 44.728 45.100 -0.020 0.000 0.632 116 G HN 0.493 nan 8.290 nan 0.000 0.511 117 D N -0.064 120.314 120.400 -0.037 0.000 2.329 117 D HA 0.539 5.178 4.640 -0.003 0.000 0.246 117 D C 0.661 176.917 176.300 -0.073 0.000 1.111 117 D CA -0.208 53.761 54.000 -0.052 0.000 0.941 117 D CB 0.935 41.707 40.800 -0.047 0.000 1.169 117 D HN 0.364 nan 8.370 nan 0.000 0.441 118 R N 2.011 122.455 120.500 -0.095 0.000 2.335 118 R HA 0.258 4.596 4.340 -0.003 0.000 0.302 118 R C -1.030 175.177 176.300 -0.155 0.000 1.147 118 R CA -0.777 55.253 56.100 -0.117 0.000 1.111 118 R CB 0.023 30.202 30.300 -0.202 0.000 1.122 118 R HN 0.196 nan 8.270 nan 0.000 0.557 119 L N 3.836 124.948 121.223 -0.185 0.000 2.536 119 L HA 0.154 4.492 4.340 -0.003 0.000 0.282 119 L C -0.097 176.495 176.870 -0.464 0.000 1.147 119 L CA 0.692 55.345 54.840 -0.310 0.000 0.936 119 L CB 0.414 42.238 42.059 -0.391 0.000 1.279 119 L HN 0.579 nan 8.230 nan 0.000 0.461 120 E N 3.808 123.804 120.200 -0.339 0.000 2.289 120 E HA 0.107 4.456 4.350 -0.003 0.000 0.278 120 E C -1.292 175.030 176.600 -0.463 0.000 1.032 120 E CA -0.360 55.829 56.400 -0.352 0.000 0.854 120 E CB 0.537 30.081 29.700 -0.261 0.000 1.046 120 E HN 0.522 nan 8.360 nan 0.000 0.409 121 Y N 3.297 123.482 120.300 -0.192 0.000 2.385 121 Y HA 0.187 4.735 4.550 -0.003 0.000 0.341 121 Y C -0.038 175.711 175.900 -0.250 0.000 0.965 121 Y CA -0.784 57.230 58.100 -0.144 0.000 1.180 121 Y CB 0.837 39.262 38.460 -0.058 0.000 1.139 121 Y HN 0.424 nan 8.280 nan 0.000 0.502 122 H N 5.325 124.515 119.070 0.199 0.000 2.638 122 H HA 0.360 4.914 4.556 -0.002 0.000 0.303 122 H C -0.864 174.544 175.328 0.134 0.000 1.034 122 H CA -0.423 55.708 56.048 0.137 0.000 1.225 122 H CB 1.106 30.922 29.762 0.091 0.000 1.394 122 H HN 0.453 nan 8.280 nan 0.000 0.477 123 L N 2.688 124.044 121.223 0.222 0.000 2.370 123 L HA 0.420 4.758 4.340 -0.003 0.000 0.266 123 L C 0.010 176.976 176.870 0.160 0.000 1.002 123 L CA -0.775 54.172 54.840 0.177 0.000 0.818 123 L CB 2.230 44.382 42.059 0.155 0.000 1.325 123 L HN 0.581 nan 8.230 nan 0.000 0.418 124 E N 0.520 120.807 120.200 0.145 0.000 2.314 124 E HA 0.483 4.831 4.350 -0.003 0.000 0.272 124 E C -0.809 175.876 176.600 0.141 0.000 0.884 124 E CA -0.626 55.852 56.400 0.130 0.000 0.753 124 E CB 2.508 32.270 29.700 0.103 0.000 1.213 124 E HN 0.172 nan 8.360 nan 0.000 0.432 125 V N 3.625 123.629 119.914 0.150 0.000 2.872 125 V HA 0.143 4.261 4.120 -0.003 0.000 0.307 125 V C 0.389 176.551 176.094 0.113 0.000 1.072 125 V CA 0.444 62.849 62.300 0.175 0.000 1.148 125 V CB -0.119 31.810 31.823 0.177 0.000 0.954 125 V HN 0.516 nan 8.190 nan 0.000 0.490 126 L N 2.058 123.353 121.223 0.119 0.000 2.539 126 L HA 0.552 4.891 4.340 -0.003 0.000 0.251 126 L C 0.327 177.237 176.870 0.066 0.000 1.382 126 L CA -1.208 53.680 54.840 0.080 0.000 1.448 126 L CB 0.476 42.587 42.059 0.087 0.000 1.824 126 L HN 0.260 nan 8.230 nan 0.000 0.544 127 K N 2.565 122.996 120.400 0.052 0.000 2.166 127 K HA -0.100 4.218 4.320 -0.003 0.000 0.258 127 K C -0.767 175.857 176.600 0.040 0.000 1.207 127 K CA 0.537 56.844 56.287 0.032 0.000 1.227 127 K CB -1.167 31.344 32.500 0.019 0.000 0.872 127 K HN 0.414 nan 8.250 nan 0.000 0.426 128 H N 2.973 121.959 119.070 -0.140 0.000 2.466 128 H HA 0.199 4.753 4.556 -0.003 0.000 0.338 128 H C 0.227 175.381 175.328 -0.289 0.000 1.091 128 H CA -0.493 55.399 56.048 -0.260 0.000 1.207 128 H CB 1.467 30.951 29.762 -0.463 0.000 1.466 128 H HN 0.458 nan 8.280 nan 0.000 0.493 129 K N 2.729 122.698 120.400 -0.719 0.000 2.049 129 K HA 0.131 4.450 4.320 -0.003 0.000 0.214 129 K C 0.725 176.797 176.600 -0.880 0.000 1.026 129 K CA 1.108 57.028 56.287 -0.612 0.000 0.954 129 K CB -0.358 31.944 32.500 -0.330 0.000 0.838 129 K HN 0.708 nan 8.250 nan 0.000 0.450 130 G N -0.517 107.873 108.800 -0.683 0.000 2.917 130 G HA2 0.093 4.051 3.960 -0.003 0.000 0.202 130 G HA3 0.093 4.051 3.960 -0.003 0.000 0.202 130 G C 0.956 175.715 174.900 -0.234 0.000 1.302 130 G CA -0.225 44.595 45.100 -0.467 0.000 0.685 130 G HN 0.197 nan 8.290 nan 0.000 0.914 131 M N 0.546 120.098 119.600 -0.079 0.000 2.371 131 M HA 0.497 4.975 4.480 -0.003 0.000 0.246 131 M C -0.428 175.970 176.300 0.163 0.000 1.103 131 M CA 0.282 55.669 55.300 0.145 0.000 1.010 131 M CB 0.684 33.356 32.600 0.120 0.000 1.457 131 M HN 0.048 nan 8.290 nan 0.000 0.486 132 I N 0.245 120.800 120.570 -0.026 0.000 2.428 132 I HA 0.217 4.385 4.170 -0.003 0.000 0.279 132 I C -1.176 174.920 176.117 -0.034 0.000 1.040 132 I CA -0.538 60.760 61.300 -0.004 0.000 1.171 132 I CB 0.383 38.341 38.000 -0.070 0.000 1.312 132 I HN 0.057 nan 8.210 nan 0.000 0.470 133 W N 5.080 126.371 121.300 -0.015 0.000 2.365 133 W HA 0.585 5.244 4.660 -0.002 0.000 0.316 133 W C 0.505 177.041 176.519 0.028 0.000 1.164 133 W CA -0.452 56.947 57.345 0.089 0.000 1.204 133 W CB 0.608 30.132 29.460 0.107 0.000 1.213 133 W HN 0.363 nan 8.180 nan 0.000 0.539 134 Q N 2.367 122.321 119.800 0.257 0.000 2.257 134 Q HA 0.725 5.063 4.340 -0.003 0.000 0.262 134 Q C -1.069 175.066 176.000 0.225 0.000 0.997 134 Q CA -0.780 55.132 55.803 0.182 0.000 0.873 134 Q CB 1.885 30.691 28.738 0.113 0.000 1.312 134 Q HN 0.453 nan 8.270 nan 0.000 0.450 135 V N -0.671 119.366 119.914 0.205 0.000 3.012 135 V HA 0.989 5.108 4.120 -0.003 0.000 0.307 135 V C -0.473 175.717 176.094 0.161 0.000 1.166 135 V CA -0.355 62.065 62.300 0.200 0.000 0.974 135 V CB 1.405 33.368 31.823 0.235 0.000 1.040 135 V HN 0.844 nan 8.190 nan 0.000 0.428 136 G N -0.108 108.773 108.800 0.136 0.000 2.730 136 G HA2 1.052 5.010 3.960 -0.003 0.000 0.289 136 G HA3 1.052 5.010 3.960 -0.003 0.000 0.289 136 G C -0.143 174.828 174.900 0.118 0.000 1.341 136 G CA -0.249 44.917 45.100 0.110 0.000 0.932 136 G HN 2.111 nan 8.290 nan 0.000 0.481 137 G N -1.607 107.257 108.800 0.107 0.000 2.320 137 G HA2 0.609 4.567 3.960 -0.003 0.000 0.274 137 G HA3 0.609 4.567 3.960 -0.003 0.000 0.274 137 G C -0.385 174.594 174.900 0.132 0.000 1.324 137 G CA 0.851 46.029 45.100 0.129 0.000 0.957 137 G HN 1.996 nan 8.290 nan 0.000 0.481 138 T N -2.661 112.002 114.554 0.183 0.000 2.812 138 T HA 0.940 5.289 4.350 -0.003 0.000 0.294 138 T C -0.407 174.435 174.700 0.236 0.000 1.159 138 T CA 0.295 62.502 62.100 0.178 0.000 1.008 138 T CB 1.590 70.541 68.868 0.138 0.000 1.289 138 T HN 2.379 nan 8.240 nan 0.000 0.514 139 A N 0.845 123.780 122.820 0.191 0.000 2.331 139 A HA 0.773 5.092 4.320 -0.003 0.000 0.320 139 A C -0.551 177.101 177.584 0.113 0.000 1.138 139 A CA -0.769 51.345 52.037 0.129 0.000 0.790 139 A CB 1.134 20.215 19.000 0.136 0.000 1.206 139 A HN 0.806 nan 8.150 nan 0.000 0.470 140 Q N 0.375 120.222 119.800 0.080 0.000 2.451 140 Q HA 0.723 5.061 4.340 -0.003 0.000 0.281 140 Q C -1.446 174.556 176.000 0.003 0.000 1.099 140 Q CA -1.014 54.839 55.803 0.082 0.000 0.806 140 Q CB 2.880 31.720 28.738 0.170 0.000 1.419 140 Q HN 0.474 nan 8.270 nan 0.000 0.427 141 V N 1.351 121.269 119.914 0.008 0.000 2.623 141 V HA 0.171 4.289 4.120 -0.003 0.000 0.304 141 V C -0.628 175.458 176.094 -0.013 0.000 1.054 141 V CA -0.678 61.608 62.300 -0.023 0.000 0.882 141 V CB 1.814 33.627 31.823 -0.017 0.000 1.002 141 V HN 0.861 nan 8.190 nan 0.000 0.424 142 D N 4.059 124.440 120.400 -0.032 0.000 2.701 142 D HA -0.223 4.415 4.640 -0.003 0.000 0.235 142 D C 1.322 177.615 176.300 -0.011 0.000 1.155 142 D CA 1.904 55.888 54.000 -0.026 0.000 0.649 142 D CB -0.765 40.021 40.800 -0.023 0.000 1.050 142 D HN 1.432 nan 8.370 nan 0.000 0.425 143 G N -0.409 108.391 108.800 0.001 0.000 2.454 143 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.225 143 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.225 143 G C 0.332 175.238 174.900 0.009 0.000 1.138 143 G CA 0.628 45.730 45.100 0.004 0.000 0.667 143 G HN 0.610 nan 8.290 nan 0.000 0.512 144 K N 1.208 121.616 120.400 0.013 0.000 2.154 144 K HA 0.610 4.929 4.320 -0.003 0.000 0.264 144 K C 0.468 177.090 176.600 0.037 0.000 1.008 144 K CA -0.242 56.058 56.287 0.020 0.000 0.937 144 K CB 2.127 34.639 32.500 0.020 0.000 1.002 144 K HN 0.779 nan 8.250 nan 0.000 0.469 145 V N 0.686 120.625 119.914 0.041 0.000 2.364 145 V HA 0.003 4.122 4.120 -0.003 0.000 0.252 145 V C 1.227 177.367 176.094 0.076 0.000 1.075 145 V CA -0.603 61.733 62.300 0.060 0.000 1.033 145 V CB 0.046 31.898 31.823 0.049 0.000 1.116 145 V HN 0.760 nan 8.190 nan 0.000 0.488 146 V N 1.504 121.473 119.914 0.092 0.000 2.871 146 V HA 0.585 4.703 4.120 -0.003 0.000 0.256 146 V C 0.935 177.135 176.094 0.176 0.000 1.082 146 V CA 1.142 63.515 62.300 0.122 0.000 1.105 146 V CB -0.818 31.074 31.823 0.116 0.000 0.713 146 V HN 1.571 nan 8.190 nan 0.000 0.473 147 A N 0.186 123.098 122.820 0.154 0.000 2.566 147 A HA 0.736 5.055 4.320 -0.003 0.000 0.290 147 A C -1.047 176.580 177.584 0.071 0.000 1.071 147 A CA -0.316 51.804 52.037 0.139 0.000 0.658 147 A CB 1.146 20.319 19.000 0.289 0.000 1.285 147 A HN 0.692 nan 8.150 nan 0.000 0.427 148 E N -0.274 119.914 120.200 -0.019 0.000 2.413 148 E HA 0.843 5.191 4.350 -0.003 0.000 0.277 148 E C -0.640 175.925 176.600 -0.058 0.000 0.958 148 E CA -0.677 55.720 56.400 -0.004 0.000 0.779 148 E CB 2.170 31.871 29.700 0.003 0.000 1.278 148 E HN 2.179 nan 8.360 nan 0.000 0.456 149 A N 1.306 124.125 122.820 -0.002 0.000 2.549 149 A HA 0.505 4.824 4.320 -0.003 0.000 0.291 149 A C -1.728 175.883 177.584 0.046 0.000 1.034 149 A CA -0.880 51.154 52.037 -0.006 0.000 0.655 149 A CB 1.653 20.640 19.000 -0.021 0.000 1.299 149 A HN 0.608 nan 8.150 nan 0.000 0.427 150 E N 0.302 120.534 120.200 0.054 0.000 2.224 150 E HA 0.651 5.000 4.350 -0.003 0.000 0.265 150 E C -1.524 175.150 176.600 0.124 0.000 0.878 150 E CA -0.498 55.955 56.400 0.088 0.000 0.759 150 E CB 2.087 31.829 29.700 0.069 0.000 1.164 150 E HN 0.534 nan 8.360 nan 0.000 0.414 151 L N 1.682 123.017 121.223 0.186 0.000 2.401 151 L HA 0.567 4.905 4.340 -0.003 0.000 0.266 151 L C -0.447 176.568 176.870 0.241 0.000 0.991 151 L CA -1.048 53.959 54.840 0.278 0.000 0.818 151 L CB 2.074 44.418 42.059 0.475 0.000 1.321 151 L HN 0.205 nan 8.230 nan 0.000 0.413 152 K N 2.029 122.528 120.400 0.165 0.000 2.293 152 K HA 0.779 5.097 4.320 -0.003 0.000 0.267 152 K C -0.859 175.639 176.600 -0.170 0.000 1.010 152 K CA -0.391 55.919 56.287 0.038 0.000 0.875 152 K CB 2.221 34.742 32.500 0.036 0.000 1.106 152 K HN 0.744 nan 8.250 nan 0.000 0.450 153 A N 3.845 126.444 122.820 -0.370 0.000 2.365 153 A HA 0.628 4.946 4.320 -0.003 0.000 0.318 153 A C -0.961 176.473 177.584 -0.251 0.000 1.091 153 A CA -0.803 50.780 52.037 -0.758 0.000 0.763 153 A CB 1.310 19.247 19.000 -1.770 0.000 1.248 153 A HN 0.801 nan 8.150 nan 0.000 0.442 154 M N 2.701 122.191 119.600 -0.183 0.000 2.294 154 M HA 0.563 5.041 4.480 -0.003 0.000 0.335 154 M C -1.600 174.710 176.300 0.015 0.000 1.079 154 M CA -0.839 54.454 55.300 -0.012 0.000 0.982 154 M CB 1.087 33.684 32.600 -0.005 0.000 1.651 154 M HN 0.600 nan 8.290 nan 0.000 0.437 155 I N 4.830 125.470 120.570 0.115 0.000 2.260 155 I HA 0.296 4.465 4.170 -0.003 0.000 0.297 155 I C 0.413 176.582 176.117 0.086 0.000 1.143 155 I CA 0.285 61.653 61.300 0.115 0.000 1.271 155 I CB 0.094 38.249 38.000 0.258 0.000 1.461 155 I HN 0.811 nan 8.210 nan 0.000 0.530 156 A N 6.203 129.042 122.820 0.032 0.000 2.372 156 A HA 0.565 4.883 4.320 -0.003 0.000 0.271 156 A C 0.291 177.871 177.584 -0.006 0.000 1.470 156 A CA 0.006 52.053 52.037 0.017 0.000 0.827 156 A CB 0.356 19.357 19.000 0.002 0.000 1.405 156 A HN 0.653 nan 8.150 nan 0.000 0.536 157 E N 0.000 120.190 120.200 -0.017 0.000 2.725 157 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 157 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 157 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440