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 3d04_1_A DATA FIRST_RESID 8 DATA SEQUENCE LQSQFFIEHI LQILPHRYPM LLVDRITELQ ANQKIVAYKN ITFNEDVFNG DATA SEQUENCE HFPNKPIFPG VLIVEGMAQS GGFLAFTSLW GFDPEIAKTK IVYFMTIDKV DATA SEQUENCE KFRIPVTPGD RLEYHLEVLK HKGMIWQVGG TAQVDGKVVA EAELKAMIAE DATA SEQUENCE RE 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 0.000 176.936 176.870 0.110 0.000 1.165 8 L CA 0.000 54.937 54.840 0.161 0.000 0.813 8 L CB 0.000 42.167 42.059 0.180 0.000 0.961 9 Q N 0.902 120.736 119.800 0.056 0.000 2.500 9 Q HA 0.324 4.659 4.340 -0.009 0.000 0.215 9 Q C 0.435 176.379 176.000 -0.093 0.000 1.062 9 Q CA -0.100 55.585 55.803 -0.197 0.000 0.996 9 Q CB 1.104 29.456 28.738 -0.643 0.000 1.239 9 Q HN 0.705 nan 8.270 nan 0.000 0.578 10 S N -0.727 114.860 115.700 -0.188 0.000 2.520 10 S HA 0.099 4.564 4.470 -0.009 0.000 0.219 10 S C 0.101 174.616 174.600 -0.142 0.000 1.028 10 S CA 0.010 58.180 58.200 -0.050 0.000 0.921 10 S CB 0.701 63.885 63.200 -0.027 0.000 0.844 10 S HN 0.336 nan 8.310 nan 0.000 0.495 11 Q N 0.333 119.885 119.800 -0.414 0.000 2.333 11 Q HA 0.557 4.892 4.340 -0.009 0.000 0.267 11 Q C -1.832 173.686 176.000 -0.803 0.000 1.012 11 Q CA -0.200 55.332 55.803 -0.451 0.000 0.824 11 Q CB 1.456 29.997 28.738 -0.328 0.000 1.290 11 Q HN 0.242 nan 8.270 nan 0.000 0.449 12 F N 1.870 121.595 119.950 -0.376 0.000 2.569 12 F HA 0.506 5.028 4.527 -0.008 0.000 0.312 12 F C -0.587 175.034 175.800 -0.298 0.000 1.109 12 F CA -0.633 57.222 58.000 -0.241 0.000 0.919 12 F CB 1.252 40.155 39.000 -0.163 0.000 1.211 12 F HN 0.413 nan 8.300 nan 0.000 0.446 13 F N 1.801 121.999 119.950 0.413 0.000 2.518 13 F HA 0.415 4.936 4.527 -0.009 0.000 0.338 13 F C 1.333 177.211 175.800 0.128 0.000 1.065 13 F CA -0.773 57.337 58.000 0.183 0.000 1.012 13 F CB 0.503 39.579 39.000 0.126 0.000 1.297 13 F HN 0.388 nan 8.300 nan 0.000 0.489 14 I N 1.213 121.912 120.570 0.216 0.000 2.248 14 I HA -0.276 3.889 4.170 -0.009 0.000 0.248 14 I C 1.876 178.044 176.117 0.084 0.000 1.107 14 I CA 1.756 63.117 61.300 0.103 0.000 1.373 14 I CB -0.530 37.507 38.000 0.062 0.000 1.055 14 I HN 0.639 nan 8.210 nan 0.000 0.418 15 E N -0.495 119.713 120.200 0.014 0.000 2.097 15 E HA -0.277 4.068 4.350 -0.009 0.000 0.196 15 E C 2.047 178.640 176.600 -0.012 0.000 1.000 15 E CA 2.207 58.551 56.400 -0.093 0.000 0.804 15 E CB -0.515 29.017 29.700 -0.280 0.000 0.740 15 E HN 0.707 nan 8.360 nan 0.000 0.454 16 H N -0.481 118.780 119.070 0.319 0.000 2.403 16 H HA 0.116 4.667 4.556 -0.009 0.000 0.298 16 H C 1.966 177.597 175.328 0.505 0.000 1.059 16 H CA 0.946 57.312 56.048 0.530 0.000 1.363 16 H CB -0.015 30.087 29.762 0.565 0.000 1.410 16 H HN 0.055 nan 8.280 nan 0.000 0.528 17 I N 0.599 121.416 120.570 0.411 0.000 2.226 17 I HA -0.255 3.910 4.170 -0.009 0.000 0.245 17 I C 1.782 178.013 176.117 0.191 0.000 1.100 17 I CA 1.164 62.629 61.300 0.274 0.000 1.374 17 I CB -0.210 37.823 38.000 0.056 0.000 1.057 17 I HN 0.231 nan 8.210 nan 0.000 0.413 18 L N -0.070 121.235 121.223 0.136 0.000 2.191 18 L HA -0.224 4.110 4.340 -0.009 0.000 0.212 18 L C 2.431 179.320 176.870 0.032 0.000 1.103 18 L CA 1.305 56.187 54.840 0.071 0.000 0.769 18 L CB -0.430 41.660 42.059 0.053 0.000 0.908 18 L HN 0.336 nan 8.230 nan 0.000 0.438 19 Q N -0.898 118.942 119.800 0.066 0.000 2.331 19 Q HA -0.039 4.295 4.340 -0.009 0.000 0.203 19 Q C 1.826 177.694 176.000 -0.220 0.000 0.944 19 Q CA 0.639 56.415 55.803 -0.044 0.000 0.892 19 Q CB 0.476 29.234 28.738 0.034 0.000 0.983 19 Q HN 0.442 nan 8.270 nan 0.000 0.482 20 I N -0.236 120.229 120.570 -0.175 0.000 2.947 20 I HA 0.055 4.219 4.170 -0.009 0.000 0.263 20 I C 0.886 176.791 176.117 -0.354 0.000 1.130 20 I CA 0.589 61.637 61.300 -0.420 0.000 1.448 20 I CB -0.310 37.403 38.000 -0.479 0.000 1.222 20 I HN 0.083 nan 8.210 nan 0.000 0.453 21 L N 3.256 124.418 121.223 -0.101 0.000 2.350 21 L HA 0.191 4.526 4.340 -0.009 0.000 0.275 21 L C -1.251 175.592 176.870 -0.044 0.000 1.099 21 L CA -1.130 53.697 54.840 -0.021 0.000 0.808 21 L CB 0.778 42.913 42.059 0.126 0.000 1.149 21 L HN -0.024 nan 8.230 nan 0.000 0.442 22 P HA -0.009 nan 4.420 nan 0.000 0.240 22 P C 0.037 177.247 177.300 -0.151 0.000 1.190 22 P CA 0.274 63.271 63.100 -0.170 0.000 0.781 22 P CB 0.118 31.657 31.700 -0.268 0.000 0.931 23 H N 0.778 119.802 119.070 -0.078 0.000 3.001 23 H HA 0.234 4.784 4.556 -0.010 0.000 0.334 23 H C 1.033 176.349 175.328 -0.020 0.000 1.034 23 H CA 0.809 56.828 56.048 -0.047 0.000 1.420 23 H CB 0.289 30.023 29.762 -0.047 0.000 1.405 23 H HN -0.078 nan 8.280 nan 0.000 0.593 24 R N 1.188 121.744 120.500 0.093 0.000 2.869 24 R HA 0.183 4.518 4.340 -0.009 0.000 0.263 24 R C -0.928 175.441 176.300 0.115 0.000 1.066 24 R CA -1.325 54.832 56.100 0.095 0.000 0.960 24 R CB 0.822 31.161 30.300 0.065 0.000 1.221 24 R HN 0.650 nan 8.270 nan 0.000 0.474 25 Y N 3.530 123.844 120.300 0.023 0.000 2.811 25 Y HA 0.007 4.553 4.550 -0.006 0.000 0.334 25 Y C -1.073 174.833 175.900 0.010 0.000 1.247 25 Y CA -0.251 57.860 58.100 0.019 0.000 1.526 25 Y CB 0.539 39.007 38.460 0.013 0.000 1.284 25 Y HN 0.299 nan 8.280 nan 0.000 0.586 26 P HA 0.164 nan 4.420 nan 0.000 0.231 26 P C -0.434 176.670 177.300 -0.327 0.000 1.833 26 P CA 0.199 62.768 63.100 -0.885 0.000 1.023 26 P CB 0.344 31.408 31.700 -1.059 0.000 1.643 27 M N -0.458 119.065 119.600 -0.127 0.000 2.414 27 M HA 0.206 4.681 4.480 -0.009 0.000 0.357 27 M C -0.130 176.202 176.300 0.054 0.000 1.059 27 M CA -0.524 54.765 55.300 -0.019 0.000 0.959 27 M CB 0.569 33.186 32.600 0.028 0.000 1.522 27 M HN 0.009 nan 8.290 nan 0.000 0.551 28 L N 2.006 123.261 121.223 0.053 0.000 2.261 28 L HA 0.372 4.707 4.340 -0.009 0.000 0.289 28 L C -0.117 176.771 176.870 0.029 0.000 1.059 28 L CA 0.433 55.300 54.840 0.046 0.000 0.816 28 L CB 0.204 42.313 42.059 0.084 0.000 1.191 28 L HN 0.244 nan 8.230 nan 0.000 0.431 29 L N 6.139 127.357 121.223 -0.007 0.000 3.202 29 L HA 0.391 4.726 4.340 -0.009 0.000 0.278 29 L C -0.763 176.174 176.870 0.110 0.000 1.268 29 L CA -0.249 54.636 54.840 0.073 0.000 1.034 29 L CB 0.480 42.611 42.059 0.120 0.000 1.407 29 L HN 0.322 nan 8.230 nan 0.000 0.581 30 V N -1.068 118.865 119.914 0.032 0.000 2.577 30 V HA 0.302 4.417 4.120 -0.009 0.000 0.303 30 V C -0.187 175.863 176.094 -0.073 0.000 1.042 30 V CA -0.475 61.841 62.300 0.028 0.000 0.872 30 V CB 2.292 34.081 31.823 -0.057 0.000 0.998 30 V HN 0.065 nan 8.190 nan 0.000 0.423 31 D N 2.520 122.817 120.400 -0.171 0.000 2.379 31 D HA 0.186 4.821 4.640 -0.009 0.000 0.218 31 D C 0.797 176.900 176.300 -0.327 0.000 1.006 31 D CA 0.593 54.462 54.000 -0.218 0.000 0.893 31 D CB 0.934 41.604 40.800 -0.217 0.000 1.019 31 D HN 0.459 nan 8.370 nan 0.000 0.503 32 R N -0.173 119.987 120.500 -0.566 0.000 2.629 32 R HA 0.492 4.826 4.340 -0.009 0.000 0.266 32 R C -1.732 174.275 176.300 -0.489 0.000 1.051 32 R CA -0.526 55.233 56.100 -0.568 0.000 0.895 32 R CB 1.662 31.525 30.300 -0.729 0.000 1.246 32 R HN -0.188 nan 8.270 nan 0.000 0.459 33 I N 2.443 122.793 120.570 -0.366 0.000 2.362 33 I HA 0.241 4.406 4.170 -0.009 0.000 0.289 33 I C 1.121 177.125 176.117 -0.188 0.000 0.994 33 I CA -0.387 60.769 61.300 -0.240 0.000 1.158 33 I CB 2.225 40.086 38.000 -0.231 0.000 1.315 33 I HN 0.836 nan 8.210 nan 0.000 0.451 34 T N 0.589 115.082 114.554 -0.102 0.000 3.015 34 T HA 0.310 4.655 4.350 -0.009 0.000 0.250 34 T C 0.487 175.153 174.700 -0.056 0.000 1.057 34 T CA 0.102 62.155 62.100 -0.079 0.000 1.066 34 T CB 0.202 69.065 68.868 -0.008 0.000 0.959 34 T HN 0.528 nan 8.240 nan 0.000 0.488 35 E N 0.621 120.802 120.200 -0.032 0.000 2.308 35 E HA 0.582 4.926 4.350 -0.009 0.000 0.275 35 E C -2.069 174.559 176.600 0.047 0.000 0.890 35 E CA -0.853 55.547 56.400 0.000 0.000 0.754 35 E CB 2.558 32.254 29.700 -0.007 0.000 1.207 35 E HN 0.023 nan 8.360 nan 0.000 0.426 36 L N 2.985 124.264 121.223 0.092 0.000 2.482 36 L HA 0.414 4.749 4.340 -0.009 0.000 0.269 36 L C -1.759 175.184 176.870 0.121 0.000 0.967 36 L CA -0.481 54.449 54.840 0.149 0.000 0.851 36 L CB 1.730 43.976 42.059 0.311 0.000 1.242 36 L HN 0.646 nan 8.230 nan 0.000 0.404 37 Q N 3.529 123.389 119.800 0.099 0.000 2.339 37 Q HA 0.692 5.026 4.340 -0.009 0.000 0.268 37 Q C -0.389 175.660 176.000 0.082 0.000 1.027 37 Q CA -0.245 55.607 55.803 0.083 0.000 0.759 37 Q CB 1.824 30.603 28.738 0.068 0.000 1.244 37 Q HN 0.752 nan 8.270 nan 0.000 0.464 38 A N 4.017 126.882 122.820 0.075 0.000 2.567 38 A HA 0.100 4.415 4.320 -0.009 0.000 0.240 38 A C 0.245 177.865 177.584 0.059 0.000 1.053 38 A CA 0.888 52.959 52.037 0.058 0.000 0.755 38 A CB -0.455 18.571 19.000 0.043 0.000 0.978 38 A HN 1.096 nan 8.150 nan 0.000 0.507 39 N N 0.296 119.044 118.700 0.081 0.000 2.815 39 N HA -0.262 4.472 4.740 -0.009 0.000 0.247 39 N C 0.828 176.392 175.510 0.090 0.000 1.030 39 N CA 1.872 54.958 53.050 0.061 0.000 0.881 39 N CB -0.720 37.719 38.487 -0.080 0.000 1.134 39 N HN 0.849 nan 8.380 nan 0.000 0.582 40 Q N -0.758 119.105 119.800 0.106 0.000 2.546 40 Q HA 0.198 4.533 4.340 -0.009 0.000 0.203 40 Q C 0.053 176.118 176.000 0.108 0.000 0.740 40 Q CA 0.539 56.402 55.803 0.099 0.000 0.879 40 Q CB 0.743 29.527 28.738 0.077 0.000 1.265 40 Q HN 0.416 nan 8.270 nan 0.000 0.585 41 K N -0.312 120.146 120.400 0.098 0.000 2.579 41 K HA 0.621 4.935 4.320 -0.009 0.000 0.284 41 K C -1.755 174.893 176.600 0.080 0.000 0.990 41 K CA -0.717 55.626 56.287 0.093 0.000 0.880 41 K CB 1.890 34.443 32.500 0.090 0.000 1.488 41 K HN 0.107 nan 8.250 nan 0.000 0.425 42 I N 1.638 122.248 120.570 0.066 0.000 2.619 42 I HA 0.479 4.644 4.170 -0.009 0.000 0.292 42 I C -1.750 174.360 176.117 -0.012 0.000 1.100 42 I CA -1.088 60.236 61.300 0.040 0.000 1.043 42 I CB 2.283 40.311 38.000 0.047 0.000 1.239 42 I HN 0.513 nan 8.210 nan 0.000 0.420 43 V N 7.217 127.093 119.914 -0.064 0.000 2.407 43 V HA 0.871 4.986 4.120 -0.009 0.000 0.291 43 V C 0.025 176.060 176.094 -0.098 0.000 1.018 43 V CA -0.207 61.982 62.300 -0.184 0.000 0.842 43 V CB 0.982 32.630 31.823 -0.291 0.000 0.996 43 V HN 0.850 nan 8.190 nan 0.000 0.426 44 A N 4.785 127.580 122.820 -0.042 0.000 2.524 44 A HA 1.083 5.398 4.320 -0.009 0.000 0.286 44 A C -1.411 176.209 177.584 0.059 0.000 1.203 44 A CA -0.642 51.391 52.037 -0.006 0.000 0.736 44 A CB 2.211 21.205 19.000 -0.009 0.000 1.322 44 A HN 1.322 nan 8.150 nan 0.000 0.424 45 Y N -1.409 118.818 120.300 -0.121 0.000 2.638 45 Y HA 0.783 5.327 4.550 -0.009 0.000 0.335 45 Y C -0.974 174.812 175.900 -0.191 0.000 1.155 45 Y CA -1.010 56.917 58.100 -0.288 0.000 1.046 45 Y CB 1.470 39.787 38.460 -0.238 0.000 1.303 45 Y HN 0.689 nan 8.280 nan 0.000 0.460 46 K N 2.483 122.805 120.400 -0.131 0.000 2.397 46 K HA 0.404 4.719 4.320 -0.009 0.000 0.253 46 K C -1.421 175.190 176.600 0.018 0.000 0.932 46 K CA -0.799 55.457 56.287 -0.052 0.000 0.795 46 K CB 1.179 33.676 32.500 -0.004 0.000 1.159 46 K HN 0.875 nan 8.250 nan 0.000 0.424 47 N N 3.419 122.170 118.700 0.084 0.000 2.518 47 N HA 0.177 4.912 4.740 -0.009 0.000 0.266 47 N C -0.442 175.051 175.510 -0.028 0.000 1.196 47 N CA -0.026 53.061 53.050 0.061 0.000 0.947 47 N CB 0.551 39.104 38.487 0.110 0.000 1.098 47 N HN 0.434 nan 8.380 nan 0.000 0.450 48 I N 1.127 121.665 120.570 -0.053 0.000 2.339 48 I HA 0.256 4.420 4.170 -0.009 0.000 0.290 48 I C 0.779 176.923 176.117 0.045 0.000 0.994 48 I CA -0.310 60.967 61.300 -0.039 0.000 1.191 48 I CB 0.792 38.722 38.000 -0.117 0.000 1.343 48 I HN 0.266 nan 8.210 nan 0.000 0.458 49 T N 4.407 119.040 114.554 0.131 0.000 2.907 49 T HA 0.366 4.710 4.350 -0.009 0.000 0.292 49 T C 0.609 175.381 174.700 0.120 0.000 1.043 49 T CA -0.392 61.776 62.100 0.113 0.000 1.003 49 T CB 1.126 70.068 68.868 0.123 0.000 1.084 49 T HN 0.376 nan 8.240 nan 0.000 0.483 50 F N 3.204 123.104 119.950 -0.083 0.000 2.293 50 F HA 0.133 4.657 4.527 -0.006 0.000 0.300 50 F C 1.823 177.692 175.800 0.115 0.000 1.086 50 F CA 1.248 59.174 58.000 -0.124 0.000 1.375 50 F CB -0.005 38.922 39.000 -0.121 0.000 1.045 50 F HN 0.647 nan 8.300 nan 0.000 0.516 51 N N 1.254 120.057 118.700 0.171 0.000 2.581 51 N HA -0.059 4.676 4.740 -0.009 0.000 0.230 51 N C -0.821 174.767 175.510 0.131 0.000 1.310 51 N CA 0.098 53.226 53.050 0.130 0.000 0.886 51 N CB -0.289 38.286 38.487 0.146 0.000 1.205 51 N HN 0.477 nan 8.380 nan 0.000 0.488 52 E N -0.375 119.922 120.200 0.162 0.000 2.199 52 E HA 0.030 4.374 4.350 -0.009 0.000 0.269 52 E C -0.149 176.479 176.600 0.047 0.000 0.899 52 E CA -0.676 55.823 56.400 0.166 0.000 0.772 52 E CB 1.731 31.567 29.700 0.228 0.000 1.155 52 E HN 0.081 nan 8.360 nan 0.000 0.408 53 D N 1.743 122.154 120.400 0.018 0.000 2.144 53 D HA -0.155 4.480 4.640 -0.009 0.000 0.199 53 D C 1.666 177.889 176.300 -0.128 0.000 0.984 53 D CA 0.750 54.732 54.000 -0.029 0.000 0.834 53 D CB 0.142 40.950 40.800 0.012 0.000 0.955 53 D HN 0.276 nan 8.370 nan 0.000 0.465 54 V N -0.312 119.453 119.914 -0.247 0.000 2.370 54 V HA -0.274 3.841 4.120 -0.009 0.000 0.252 54 V C 1.891 177.738 176.094 -0.411 0.000 1.068 54 V CA 1.724 63.778 62.300 -0.411 0.000 1.061 54 V CB -0.617 30.837 31.823 -0.615 0.000 0.656 54 V HN 0.235 nan 8.190 nan 0.000 0.455 55 F N 0.078 119.936 119.950 -0.154 0.000 2.604 55 F HA -0.016 4.509 4.527 -0.004 0.000 0.298 55 F C 2.247 177.952 175.800 -0.158 0.000 1.131 55 F CA 0.894 58.791 58.000 -0.170 0.000 1.457 55 F CB -0.461 38.367 39.000 -0.287 0.000 1.095 55 F HN 0.229 nan 8.300 nan 0.000 0.574 56 N N 0.418 119.107 118.700 -0.018 0.000 2.205 56 N HA -0.120 4.614 4.740 -0.009 0.000 0.186 56 N C 2.090 177.616 175.510 0.027 0.000 1.015 56 N CA 1.512 54.566 53.050 0.007 0.000 0.862 56 N CB -0.494 37.988 38.487 -0.008 0.000 0.986 56 N HN 0.375 nan 8.380 nan 0.000 0.429 57 G N -2.317 106.472 108.800 -0.020 0.000 3.044 57 G HA2 -0.044 3.910 3.960 -0.009 0.000 0.223 57 G HA3 -0.044 3.910 3.960 -0.009 0.000 0.223 57 G C 0.247 175.090 174.900 -0.096 0.000 1.123 57 G CA -0.040 45.047 45.100 -0.021 0.000 0.765 57 G HN 0.308 nan 8.290 nan 0.000 0.546 58 H N -0.371 118.502 119.070 -0.329 0.000 2.429 58 H HA 0.459 5.008 4.556 -0.011 0.000 0.231 58 H C -1.440 173.608 175.328 -0.467 0.000 1.416 58 H CA -0.424 55.104 56.048 -0.867 0.000 1.443 58 H CB -0.111 29.170 29.762 -0.802 0.000 1.591 58 H HN 0.038 nan 8.280 nan 0.000 0.507 59 F N 1.103 121.107 119.950 0.092 0.000 2.611 59 F HA 0.414 4.935 4.527 -0.010 0.000 0.324 59 F C -2.046 173.806 175.800 0.087 0.000 1.061 59 F CA -2.611 55.397 58.000 0.013 0.000 0.954 59 F CB 1.051 39.999 39.000 -0.086 0.000 1.301 59 F HN 0.234 nan 8.300 nan 0.000 0.482 60 P HA 0.065 nan 4.420 nan 0.000 0.262 60 P C -0.376 177.034 177.300 0.183 0.000 1.182 60 P CA 0.868 64.084 63.100 0.194 0.000 0.761 60 P CB 0.112 31.898 31.700 0.142 0.000 0.795 61 N N 0.101 118.910 118.700 0.182 0.000 2.857 61 N HA -0.218 4.516 4.740 -0.009 0.000 0.242 61 N C 0.118 175.711 175.510 0.139 0.000 0.983 61 N CA 0.821 53.952 53.050 0.136 0.000 0.934 61 N CB -0.544 37.993 38.487 0.083 0.000 1.115 61 N HN 0.397 nan 8.380 nan 0.000 0.593 62 K N 0.081 120.602 120.400 0.202 0.000 3.050 62 K HA 0.211 4.526 4.320 -0.009 0.000 0.185 62 K C -2.953 173.822 176.600 0.291 0.000 1.147 62 K CA -1.393 55.018 56.287 0.207 0.000 0.916 62 K CB 1.082 33.688 32.500 0.177 0.000 1.119 62 K HN -0.035 nan 8.250 nan 0.000 0.605 63 P HA 0.130 nan 4.420 nan 0.000 0.269 63 P C -0.237 177.269 177.300 0.344 0.000 1.263 63 P CA -0.163 63.117 63.100 0.300 0.000 0.813 63 P CB 0.277 31.973 31.700 -0.007 0.000 0.868 64 I N 4.739 125.617 120.570 0.513 0.000 2.418 64 I HA 0.256 4.421 4.170 -0.009 0.000 0.287 64 I C 0.250 176.723 176.117 0.594 0.000 1.008 64 I CA -1.323 60.274 61.300 0.495 0.000 1.104 64 I CB 0.854 39.088 38.000 0.390 0.000 1.264 64 I HN 0.187 nan 8.210 nan 0.000 0.438 65 F N 8.692 128.892 119.950 0.417 0.000 2.533 65 F HA 0.287 4.812 4.527 -0.003 0.000 0.378 65 F C -1.738 173.989 175.800 -0.122 0.000 1.070 65 F CA -1.593 56.467 58.000 0.099 0.000 1.172 65 F CB 0.408 39.517 39.000 0.181 0.000 1.085 65 F HN 0.284 nan 8.300 nan 0.000 0.552 66 P HA 0.011 nan 4.420 nan 0.000 0.260 66 P C 0.781 177.744 177.300 -0.562 0.000 1.185 66 P CA 0.602 63.171 63.100 -0.886 0.000 0.763 66 P CB 0.678 31.725 31.700 -1.087 0.000 0.776 67 G N 3.283 111.763 108.800 -0.533 0.000 2.505 67 G HA2 -0.302 3.653 3.960 -0.009 0.000 0.220 67 G HA3 -0.302 3.653 3.960 -0.009 0.000 0.220 67 G C 1.335 176.133 174.900 -0.170 0.000 1.145 67 G CA 1.250 45.903 45.100 -0.745 0.000 0.761 67 G HN 0.495 nan 8.290 nan 0.000 0.571 68 V N -1.145 118.674 119.914 -0.158 0.000 2.626 68 V HA 0.060 4.175 4.120 -0.009 0.000 0.252 68 V C 2.585 178.656 176.094 -0.038 0.000 1.067 68 V CA 1.362 63.656 62.300 -0.010 0.000 1.081 68 V CB -0.430 31.355 31.823 -0.063 0.000 0.686 68 V HN 0.347 nan 8.190 nan 0.000 0.468 69 L N -0.584 120.526 121.223 -0.189 0.000 2.240 69 L HA 0.068 4.402 4.340 -0.009 0.000 0.211 69 L C 2.595 179.566 176.870 0.168 0.000 1.106 69 L CA 1.209 55.956 54.840 -0.155 0.000 0.793 69 L CB -0.368 41.329 42.059 -0.604 0.000 0.927 69 L HN 0.275 nan 8.230 nan 0.000 0.446 70 I N -0.613 120.120 120.570 0.271 0.000 2.179 70 I HA -0.266 3.899 4.170 -0.009 0.000 0.242 70 I C 2.490 178.797 176.117 0.317 0.000 1.088 70 I CA 1.131 62.702 61.300 0.451 0.000 1.357 70 I CB -0.348 37.922 38.000 0.450 0.000 1.051 70 I HN 0.013 nan 8.210 nan 0.000 0.409 71 V N 0.809 120.884 119.914 0.269 0.000 2.295 71 V HA -0.287 3.828 4.120 -0.009 0.000 0.246 71 V C 2.559 178.771 176.094 0.198 0.000 1.049 71 V CA 2.210 64.642 62.300 0.221 0.000 1.024 71 V CB -0.674 31.267 31.823 0.197 0.000 0.648 71 V HN 0.428 nan 8.190 nan 0.000 0.447 72 E N 1.123 121.430 120.200 0.178 0.000 2.085 72 E HA -0.172 4.173 4.350 -0.009 0.000 0.194 72 E C 2.180 178.740 176.600 -0.066 0.000 0.994 72 E CA 1.843 58.332 56.400 0.149 0.000 0.801 72 E CB -0.887 28.876 29.700 0.104 0.000 0.743 72 E HN 0.482 nan 8.360 nan 0.000 0.453 73 G N -0.022 108.699 108.800 -0.130 0.000 2.408 73 G HA2 -0.241 3.713 3.960 -0.009 0.000 0.217 73 G HA3 -0.241 3.713 3.960 -0.009 0.000 0.217 73 G C 1.622 175.880 174.900 -1.069 0.000 1.150 73 G CA 1.009 45.793 45.100 -0.528 0.000 0.776 73 G HN 0.269 nan 8.290 nan 0.000 0.542 74 M N 0.824 120.001 119.600 -0.705 0.000 2.117 74 M HA 0.015 4.490 4.480 -0.009 0.000 0.262 74 M C 3.044 179.204 176.300 -0.233 0.000 1.065 74 M CA 1.396 56.456 55.300 -0.401 0.000 1.114 74 M CB -0.214 32.368 32.600 -0.030 0.000 1.361 74 M HN 0.299 nan 8.290 nan 0.000 0.408 75 A N 0.069 122.794 122.820 -0.158 0.000 1.902 75 A HA -0.216 4.099 4.320 -0.009 0.000 0.217 75 A C 2.003 179.400 177.584 -0.312 0.000 1.181 75 A CA 1.614 53.505 52.037 -0.243 0.000 0.623 75 A CB -0.700 18.020 19.000 -0.466 0.000 0.818 75 A HN 0.571 nan 8.150 nan 0.000 0.443 76 Q N -0.330 119.261 119.800 -0.348 0.000 2.079 76 Q HA -0.110 4.225 4.340 -0.009 0.000 0.200 76 Q C 2.470 178.340 176.000 -0.217 0.000 0.974 76 Q CA 1.631 57.223 55.803 -0.352 0.000 0.840 76 Q CB -0.209 28.246 28.738 -0.471 0.000 0.898 76 Q HN 0.657 nan 8.270 nan 0.000 0.430 77 S N 0.548 116.102 115.700 -0.242 0.000 2.353 77 S HA -0.168 4.297 4.470 -0.009 0.000 0.222 77 S C 2.000 176.568 174.600 -0.052 0.000 1.035 77 S CA 1.242 59.363 58.200 -0.133 0.000 1.025 77 S CB -0.817 62.305 63.200 -0.131 0.000 0.902 77 S HN 0.653 nan 8.310 nan 0.000 0.440 78 G N 1.271 110.024 108.800 -0.079 0.000 2.476 78 G HA2 -0.152 3.802 3.960 -0.009 0.000 0.218 78 G HA3 -0.152 3.802 3.960 -0.009 0.000 0.218 78 G C 1.459 176.291 174.900 -0.114 0.000 1.164 78 G CA 1.132 46.198 45.100 -0.057 0.000 0.768 78 G HN 0.580 nan 8.290 nan 0.000 0.560 79 G N 0.117 108.833 108.800 -0.139 0.000 2.422 79 G HA2 -0.190 3.765 3.960 -0.009 0.000 0.218 79 G HA3 -0.190 3.765 3.960 -0.009 0.000 0.218 79 G C 1.631 176.462 174.900 -0.115 0.000 1.146 79 G CA 0.858 45.864 45.100 -0.157 0.000 0.769 79 G HN 0.386 nan 8.290 nan 0.000 0.547 80 F N 0.612 120.447 119.950 -0.191 0.000 2.102 80 F HA -0.035 4.485 4.527 -0.010 0.000 0.298 80 F C 2.345 178.046 175.800 -0.165 0.000 1.105 80 F CA 1.369 59.269 58.000 -0.168 0.000 1.239 80 F CB -0.121 38.770 39.000 -0.181 0.000 0.991 80 F HN 0.133 nan 8.300 nan 0.000 0.474 81 L N 0.779 122.039 121.223 0.063 0.000 2.017 81 L HA -0.090 4.244 4.340 -0.009 0.000 0.208 81 L C 2.471 179.107 176.870 -0.390 0.000 1.073 81 L CA 2.150 56.951 54.840 -0.065 0.000 0.745 81 L CB -1.452 40.593 42.059 -0.024 0.000 0.894 81 L HN 0.153 nan 8.230 nan 0.000 0.432 82 A N -0.830 121.595 122.820 -0.660 0.000 1.865 82 A HA -0.298 4.017 4.320 -0.009 0.000 0.217 82 A C 2.322 179.392 177.584 -0.856 0.000 1.191 82 A CA 2.139 53.303 52.037 -1.455 0.000 0.623 82 A CB -1.333 16.819 19.000 -1.415 0.000 0.826 82 A HN 0.577 nan 8.150 nan 0.000 0.444 83 F N 1.711 121.354 119.950 -0.512 0.000 2.075 83 F HA -0.199 4.323 4.527 -0.008 0.000 0.297 83 F C 2.812 178.518 175.800 -0.157 0.000 1.113 83 F CA 2.670 60.550 58.000 -0.200 0.000 1.218 83 F CB -0.584 38.269 39.000 -0.246 0.000 0.984 83 F HN 0.342 nan 8.300 nan 0.000 0.472 84 T N -2.766 111.693 114.554 -0.159 0.000 2.915 84 T HA -0.130 4.214 4.350 -0.009 0.000 0.269 84 T C 2.097 176.699 174.700 -0.164 0.000 1.071 84 T CA 1.353 63.355 62.100 -0.165 0.000 1.132 84 T CB -0.820 67.906 68.868 -0.236 0.000 0.878 84 T HN 0.247 nan 8.240 nan 0.000 0.479 85 S N 1.318 116.887 115.700 -0.218 0.000 2.399 85 S HA 0.121 4.585 4.470 -0.009 0.000 0.231 85 S C 1.807 176.299 174.600 -0.180 0.000 1.022 85 S CA 1.046 59.161 58.200 -0.143 0.000 0.983 85 S CB -0.363 62.778 63.200 -0.098 0.000 0.803 85 S HN 0.469 nan 8.310 nan 0.000 0.480 86 L N -1.582 119.426 121.223 -0.359 0.000 2.316 86 L HA 0.186 4.521 4.340 -0.009 0.000 0.207 86 L C 1.699 178.090 176.870 -0.798 0.000 1.070 86 L CA 0.478 54.938 54.840 -0.634 0.000 0.820 86 L CB -0.009 41.433 42.059 -1.027 0.000 0.992 86 L HN 0.398 nan 8.230 nan 0.000 0.466 87 W N 0.162 121.161 121.300 -0.503 0.000 2.870 87 W HA 0.399 5.054 4.660 -0.009 0.000 0.358 87 W C 1.092 177.461 176.519 -0.249 0.000 1.043 87 W CA 0.579 57.651 57.345 -0.456 0.000 1.692 87 W CB -0.028 28.951 29.460 -0.802 0.000 1.100 87 W HN 0.184 nan 8.180 nan 0.000 0.557 88 G N 2.003 110.789 108.800 -0.024 0.000 2.641 88 G HA2 -0.352 3.603 3.960 -0.009 0.000 0.254 88 G HA3 -0.352 3.603 3.960 -0.009 0.000 0.254 88 G C -0.752 174.261 174.900 0.189 0.000 1.315 88 G CA -0.317 44.841 45.100 0.096 0.000 0.907 88 G HN 0.089 nan 8.290 nan 0.000 0.572 89 F N 2.554 122.580 119.950 0.126 0.000 2.600 89 F HA 0.455 4.976 4.527 -0.009 0.000 0.345 89 F C 0.460 176.356 175.800 0.161 0.000 1.271 89 F CA -0.001 58.087 58.000 0.148 0.000 1.138 89 F CB 0.233 39.377 39.000 0.239 0.000 1.449 89 F HN 0.344 nan 8.300 nan 0.000 0.645 90 D N 7.394 127.755 120.400 -0.064 0.000 2.432 90 D HA 0.267 4.902 4.640 -0.009 0.000 0.265 90 D C -2.028 174.151 176.300 -0.201 0.000 1.160 90 D CA -2.147 51.827 54.000 -0.044 0.000 0.911 90 D CB 1.570 42.434 40.800 0.107 0.000 1.052 90 D HN 0.183 nan 8.370 nan 0.000 0.508 91 P HA -0.122 nan 4.420 nan 0.000 0.216 91 P C 0.957 178.110 177.300 -0.244 0.000 1.150 91 P CA 1.116 63.994 63.100 -0.371 0.000 0.837 91 P CB 0.507 32.039 31.700 -0.281 0.000 0.786 92 E N -0.539 119.567 120.200 -0.157 0.000 2.051 92 E HA -0.144 4.201 4.350 -0.009 0.000 0.192 92 E C 2.039 178.543 176.600 -0.159 0.000 0.991 92 E CA 1.011 57.335 56.400 -0.126 0.000 0.799 92 E CB -0.597 29.057 29.700 -0.076 0.000 0.748 92 E HN 0.282 nan 8.360 nan 0.000 0.449 93 I N 1.166 121.640 120.570 -0.161 0.000 2.353 93 I HA -0.171 3.994 4.170 -0.009 0.000 0.248 93 I C 2.593 178.546 176.117 -0.273 0.000 1.119 93 I CA 0.594 61.753 61.300 -0.234 0.000 1.417 93 I CB -0.352 37.421 38.000 -0.380 0.000 1.078 93 I HN 0.064 nan 8.210 nan 0.000 0.421 94 A N 0.924 123.526 122.820 -0.362 0.000 1.948 94 A HA -0.293 4.021 4.320 -0.009 0.000 0.220 94 A C 2.327 179.590 177.584 -0.536 0.000 1.177 94 A CA 1.934 53.436 52.037 -0.891 0.000 0.636 94 A CB -0.591 17.754 19.000 -1.092 0.000 0.815 94 A HN 0.354 nan 8.150 nan 0.000 0.449 95 K N -0.586 119.599 120.400 -0.358 0.000 2.442 95 K HA -0.103 4.212 4.320 -0.009 0.000 0.198 95 K C 1.574 178.043 176.600 -0.219 0.000 1.042 95 K CA 1.570 57.704 56.287 -0.256 0.000 0.958 95 K CB -0.120 32.266 32.500 -0.191 0.000 0.766 95 K HN 0.685 nan 8.250 nan 0.000 0.474 96 T N -2.933 111.480 114.554 -0.235 0.000 3.023 96 T HA 0.230 4.575 4.350 -0.009 0.000 0.253 96 T C 0.237 174.820 174.700 -0.195 0.000 1.038 96 T CA -0.432 61.555 62.100 -0.188 0.000 0.962 96 T CB 0.352 69.118 68.868 -0.170 0.000 1.018 96 T HN -0.155 nan 8.240 nan 0.000 0.521 97 K N 0.737 120.988 120.400 -0.249 0.000 2.281 97 K HA 0.751 5.066 4.320 -0.009 0.000 0.242 97 K C -1.394 175.048 176.600 -0.264 0.000 0.971 97 K CA -1.096 55.057 56.287 -0.223 0.000 0.834 97 K CB 1.784 34.165 32.500 -0.199 0.000 1.181 97 K HN 0.167 nan 8.250 nan 0.000 0.435 98 I N 2.131 122.538 120.570 -0.271 0.000 2.692 98 I HA 0.326 4.490 4.170 -0.009 0.000 0.293 98 I C -1.457 174.384 176.117 -0.459 0.000 1.200 98 I CA -0.851 60.206 61.300 -0.404 0.000 1.036 98 I CB 2.088 39.786 38.000 -0.503 0.000 1.258 98 I HN 0.270 nan 8.210 nan 0.000 0.421 99 V N 8.291 127.970 119.914 -0.391 0.000 2.407 99 V HA 0.388 4.503 4.120 -0.009 0.000 0.278 99 V C -0.714 175.186 176.094 -0.323 0.000 1.037 99 V CA -0.279 61.855 62.300 -0.276 0.000 0.900 99 V CB 1.189 32.911 31.823 -0.168 0.000 0.983 99 V HN 0.518 nan 8.190 nan 0.000 0.459 100 Y N 3.069 123.358 120.300 -0.018 0.000 2.409 100 Y HA 0.490 5.035 4.550 -0.009 0.000 0.339 100 Y C 0.173 176.090 175.900 0.030 0.000 1.033 100 Y CA -0.900 57.207 58.100 0.010 0.000 1.094 100 Y CB 1.727 40.219 38.460 0.054 0.000 1.210 100 Y HN 0.492 nan 8.280 nan 0.000 0.456 101 F N 3.442 123.531 119.950 0.233 0.000 2.543 101 F HA -0.016 4.505 4.527 -0.011 0.000 0.375 101 F C 1.104 176.976 175.800 0.119 0.000 1.075 101 F CA 0.320 58.404 58.000 0.140 0.000 1.225 101 F CB 0.623 39.684 39.000 0.102 0.000 1.099 101 F HN 0.611 nan 8.300 nan 0.000 0.561 102 M N 1.366 121.169 119.600 0.338 0.000 2.738 102 M HA 0.082 4.557 4.480 -0.009 0.000 0.256 102 M C 0.417 176.808 176.300 0.150 0.000 1.253 102 M CA 0.617 56.037 55.300 0.201 0.000 1.223 102 M CB 0.319 33.016 32.600 0.162 0.000 1.263 102 M HN 0.598 nan 8.290 nan 0.000 0.521 103 T N -0.856 113.801 114.554 0.171 0.000 2.896 103 T HA 0.754 5.099 4.350 -0.009 0.000 0.297 103 T C -0.790 173.959 174.700 0.081 0.000 1.108 103 T CA -0.826 61.326 62.100 0.086 0.000 1.004 103 T CB 2.303 71.213 68.868 0.069 0.000 1.159 103 T HN 0.102 nan 8.240 nan 0.000 0.499 104 I N 1.312 121.871 120.570 -0.018 0.000 2.569 104 I HA 0.518 4.683 4.170 -0.009 0.000 0.290 104 I C -1.145 174.955 176.117 -0.029 0.000 1.088 104 I CA -0.766 60.512 61.300 -0.037 0.000 1.047 104 I CB 2.176 40.064 38.000 -0.187 0.000 1.237 104 I HN 0.681 nan 8.210 nan 0.000 0.421 105 D N 5.268 125.665 120.400 -0.006 0.000 2.581 105 D HA 0.305 4.939 4.640 -0.009 0.000 0.232 105 D C -0.670 175.615 176.300 -0.025 0.000 1.143 105 D CA -0.610 53.381 54.000 -0.014 0.000 0.881 105 D CB 2.472 43.274 40.800 0.004 0.000 1.500 105 D HN 0.436 nan 8.370 nan 0.000 0.458 106 K N -0.248 120.130 120.400 -0.037 0.000 3.096 106 K HA -0.136 4.178 4.320 -0.009 0.000 0.266 106 K C -0.453 176.097 176.600 -0.084 0.000 1.043 106 K CA 0.090 56.350 56.287 -0.046 0.000 0.758 106 K CB -1.471 31.017 32.500 -0.020 0.000 1.260 106 K HN 0.177 nan 8.250 nan 0.000 0.481 107 V N 1.264 121.096 119.914 -0.137 0.000 2.530 107 V HA 0.229 4.344 4.120 -0.009 0.000 0.282 107 V C 0.556 176.431 176.094 -0.366 0.000 1.048 107 V CA -0.055 62.087 62.300 -0.264 0.000 0.997 107 V CB 1.444 33.077 31.823 -0.317 0.000 0.987 107 V HN 0.129 nan 8.190 nan 0.000 0.477 108 K N 4.733 124.883 120.400 -0.416 0.000 2.541 108 K HA 0.471 4.785 4.320 -0.009 0.000 0.250 108 K C -1.559 174.833 176.600 -0.348 0.000 0.950 108 K CA -0.419 55.677 56.287 -0.320 0.000 0.805 108 K CB 1.696 34.125 32.500 -0.119 0.000 1.166 108 K HN 0.500 nan 8.250 nan 0.000 0.430 109 F N 3.890 123.876 119.950 0.059 0.000 2.385 109 F HA 0.430 4.951 4.527 -0.010 0.000 0.360 109 F C 1.642 177.481 175.800 0.066 0.000 1.122 109 F CA -0.569 57.475 58.000 0.073 0.000 1.090 109 F CB 1.442 40.491 39.000 0.082 0.000 1.150 109 F HN 0.363 nan 8.300 nan 0.000 0.472 110 R N 2.556 123.199 120.500 0.238 0.000 2.164 110 R HA 0.399 4.734 4.340 -0.009 0.000 0.198 110 R C -0.143 176.239 176.300 0.136 0.000 1.028 110 R CA 0.486 56.674 56.100 0.147 0.000 1.083 110 R CB 0.677 31.038 30.300 0.101 0.000 1.026 110 R HN 0.474 nan 8.270 nan 0.000 0.514 111 I N 2.530 123.191 120.570 0.151 0.000 2.569 111 I HA 0.300 4.465 4.170 -0.009 0.000 0.290 111 I C -2.470 173.729 176.117 0.136 0.000 1.088 111 I CA -2.633 58.739 61.300 0.121 0.000 1.047 111 I CB 2.519 40.574 38.000 0.091 0.000 1.237 111 I HN -0.142 nan 8.210 nan 0.000 0.421 112 P HA 0.136 nan 4.420 nan 0.000 0.271 112 P C -0.648 176.738 177.300 0.142 0.000 1.216 112 P CA -0.127 63.054 63.100 0.135 0.000 0.776 112 P CB 1.147 32.925 31.700 0.130 0.000 0.881 113 V N 3.680 123.706 119.914 0.186 0.000 2.439 113 V HA 0.464 4.579 4.120 -0.009 0.000 0.282 113 V C 0.830 177.068 176.094 0.240 0.000 1.039 113 V CA 0.003 62.418 62.300 0.191 0.000 0.913 113 V CB 1.251 33.208 31.823 0.223 0.000 0.983 113 V HN 0.859 nan 8.190 nan 0.000 0.460 114 T N 3.379 118.019 114.554 0.142 0.000 2.906 114 T HA 0.627 4.972 4.350 -0.009 0.000 0.295 114 T C -3.109 171.586 174.700 -0.009 0.000 1.075 114 T CA -2.591 59.562 62.100 0.087 0.000 1.005 114 T CB 2.134 71.033 68.868 0.052 0.000 1.136 114 T HN 0.323 nan 8.240 nan 0.000 0.498 115 P HA 0.256 nan 4.420 nan 0.000 0.263 115 P C 1.181 178.452 177.300 -0.049 0.000 1.175 115 P CA 1.738 64.759 63.100 -0.131 0.000 0.761 115 P CB 0.052 31.654 31.700 -0.164 0.000 0.794 116 G N 1.651 110.436 108.800 -0.026 0.000 2.234 116 G HA2 -0.182 3.773 3.960 -0.009 0.000 0.235 116 G HA3 -0.182 3.773 3.960 -0.009 0.000 0.235 116 G C -0.035 174.848 174.900 -0.028 0.000 0.997 116 G CA -0.272 44.815 45.100 -0.021 0.000 0.623 116 G HN 0.509 nan 8.290 nan 0.000 0.514 117 D N 0.276 120.657 120.400 -0.032 0.000 2.341 117 D HA 0.482 5.117 4.640 -0.009 0.000 0.245 117 D C 0.653 176.911 176.300 -0.069 0.000 1.106 117 D CA -0.155 53.819 54.000 -0.044 0.000 0.905 117 D CB 0.869 41.650 40.800 -0.032 0.000 1.202 117 D HN 0.372 nan 8.370 nan 0.000 0.426 118 R N 2.628 123.073 120.500 -0.092 0.000 2.247 118 R HA 0.265 4.600 4.340 -0.009 0.000 0.329 118 R C -1.007 175.209 176.300 -0.141 0.000 1.014 118 R CA -0.800 55.223 56.100 -0.129 0.000 0.907 118 R CB 0.158 30.326 30.300 -0.221 0.000 1.146 118 R HN 0.212 nan 8.270 nan 0.000 0.499 119 L N 4.282 125.406 121.223 -0.164 0.000 2.363 119 L HA 0.224 4.559 4.340 -0.009 0.000 0.286 119 L C -0.294 176.335 176.870 -0.402 0.000 1.106 119 L CA 0.420 55.110 54.840 -0.251 0.000 0.859 119 L CB 0.829 42.703 42.059 -0.309 0.000 1.223 119 L HN 0.591 nan 8.230 nan 0.000 0.446 120 E N 4.378 124.435 120.200 -0.239 0.000 2.167 120 E HA 0.182 4.527 4.350 -0.009 0.000 0.284 120 E C -1.370 175.187 176.600 -0.072 0.000 1.016 120 E CA -0.556 55.752 56.400 -0.154 0.000 0.817 120 E CB 0.531 30.247 29.700 0.026 0.000 1.080 120 E HN 0.565 nan 8.360 nan 0.000 0.397 121 Y N 3.241 123.606 120.300 0.108 0.000 2.327 121 Y HA 0.218 4.762 4.550 -0.009 0.000 0.336 121 Y C 0.246 176.156 175.900 0.016 0.000 1.035 121 Y CA -0.736 57.424 58.100 0.100 0.000 1.165 121 Y CB 0.920 39.405 38.460 0.043 0.000 1.181 121 Y HN 0.411 nan 8.280 nan 0.000 0.494 122 H N 5.183 124.374 119.070 0.202 0.000 2.685 122 H HA 0.313 4.863 4.556 -0.009 0.000 0.307 122 H C -1.023 174.379 175.328 0.123 0.000 1.017 122 H CA -0.595 55.532 56.048 0.131 0.000 1.237 122 H CB 1.222 31.041 29.762 0.094 0.000 1.409 122 H HN 0.398 nan 8.280 nan 0.000 0.488 123 L N 3.376 124.703 121.223 0.173 0.000 2.346 123 L HA 0.340 4.674 4.340 -0.009 0.000 0.276 123 L C 0.347 177.293 176.870 0.128 0.000 1.006 123 L CA -0.584 54.340 54.840 0.140 0.000 0.817 123 L CB 2.056 44.176 42.059 0.102 0.000 1.272 123 L HN 0.571 nan 8.230 nan 0.000 0.421 124 E N 2.198 122.475 120.200 0.128 0.000 2.227 124 E HA 0.405 4.749 4.350 -0.009 0.000 0.268 124 E C -0.903 175.778 176.600 0.136 0.000 0.907 124 E CA -0.859 55.614 56.400 0.122 0.000 0.786 124 E CB 3.142 32.906 29.700 0.107 0.000 1.191 124 E HN 0.160 nan 8.360 nan 0.000 0.411 125 V N 3.945 123.949 119.914 0.150 0.000 2.405 125 V HA 0.042 4.157 4.120 -0.009 0.000 0.264 125 V C 1.414 177.585 176.094 0.130 0.000 1.048 125 V CA 0.179 62.589 62.300 0.183 0.000 0.966 125 V CB 0.087 32.048 31.823 0.230 0.000 1.015 125 V HN 0.616 nan 8.190 nan 0.000 0.477 126 L N 3.337 124.630 121.223 0.116 0.000 2.202 126 L HA 0.277 4.612 4.340 -0.009 0.000 0.205 126 L C 1.044 177.941 176.870 0.044 0.000 1.083 126 L CA 0.913 55.798 54.840 0.075 0.000 0.790 126 L CB 0.029 42.130 42.059 0.070 0.000 0.942 126 L HN 0.540 nan 8.230 nan 0.000 0.452 127 K N -0.461 119.962 120.400 0.039 0.000 2.557 127 K HA 0.347 4.661 4.320 -0.009 0.000 0.261 127 K C -1.700 174.833 176.600 -0.111 0.000 0.932 127 K CA -0.627 55.635 56.287 -0.043 0.000 0.829 127 K CB 1.844 34.312 32.500 -0.053 0.000 1.358 127 K HN 0.157 nan 8.250 nan 0.000 0.430 128 H N 0.734 119.554 119.070 -0.416 0.000 2.947 128 H HA 0.532 5.082 4.556 -0.009 0.000 0.354 128 H C -1.593 173.397 175.328 -0.562 0.000 1.085 128 H CA -0.963 54.608 56.048 -0.796 0.000 1.253 128 H CB 1.810 30.529 29.762 -1.737 0.000 1.757 128 H HN 0.182 nan 8.280 nan 0.000 0.523 129 K N 3.682 123.781 120.400 -0.501 0.000 2.668 129 K HA 0.410 4.725 4.320 -0.009 0.000 0.246 129 K C 0.691 177.176 176.600 -0.193 0.000 0.976 129 K CA 0.421 56.501 56.287 -0.345 0.000 0.902 129 K CB 1.108 33.468 32.500 -0.232 0.000 1.172 129 K HN 1.180 nan 8.250 nan 0.000 0.452 130 G N 4.477 113.199 108.800 -0.131 0.000 2.602 130 G HA2 -0.348 3.607 3.960 -0.009 0.000 0.310 130 G HA3 -0.348 3.607 3.960 -0.009 0.000 0.310 130 G C 0.724 175.704 174.900 0.133 0.000 1.183 130 G CA 0.531 45.627 45.100 -0.006 0.000 0.979 130 G HN 0.511 nan 8.290 nan 0.000 0.545 131 M N 0.700 120.407 119.600 0.178 0.000 2.556 131 M HA 0.325 4.799 4.480 -0.009 0.000 0.245 131 M C 0.960 177.503 176.300 0.406 0.000 1.128 131 M CA 0.554 56.046 55.300 0.321 0.000 1.069 131 M CB -0.281 32.462 32.600 0.239 0.000 1.469 131 M HN 0.306 nan 8.290 nan 0.000 0.494 132 I N -0.045 120.662 120.570 0.228 0.000 2.325 132 I HA 0.146 4.310 4.170 -0.009 0.000 0.291 132 I C -1.162 175.018 176.117 0.104 0.000 1.019 132 I CA -0.229 61.186 61.300 0.192 0.000 1.302 132 I CB 0.090 38.133 38.000 0.072 0.000 1.401 132 I HN 0.184 nan 8.210 nan 0.000 0.485 133 W N 5.103 126.450 121.300 0.079 0.000 2.715 133 W HA 0.473 5.128 4.660 -0.009 0.000 0.331 133 W C -0.270 176.296 176.519 0.077 0.000 1.031 133 W CA -0.450 56.946 57.345 0.085 0.000 1.237 133 W CB 1.224 30.721 29.460 0.062 0.000 1.378 133 W HN 0.371 nan 8.180 nan 0.000 0.454 134 Q N 2.820 122.754 119.800 0.223 0.000 2.325 134 Q HA 0.581 4.916 4.340 -0.009 0.000 0.262 134 Q C -0.319 175.795 176.000 0.190 0.000 0.968 134 Q CA -0.819 55.089 55.803 0.174 0.000 0.877 134 Q CB 2.108 30.905 28.738 0.100 0.000 1.253 134 Q HN 0.431 nan 8.270 nan 0.000 0.448 135 V N -0.940 119.083 119.914 0.181 0.000 2.914 135 V HA 1.041 5.156 4.120 -0.009 0.000 0.314 135 V C -0.217 175.954 176.094 0.128 0.000 1.084 135 V CA -0.690 61.706 62.300 0.161 0.000 0.963 135 V CB 1.897 33.816 31.823 0.160 0.000 1.025 135 V HN 0.735 nan 8.190 nan 0.000 0.432 136 G N -0.208 108.661 108.800 0.115 0.000 2.690 136 G HA2 0.960 4.915 3.960 -0.009 0.000 0.291 136 G HA3 0.960 4.915 3.960 -0.009 0.000 0.291 136 G C -0.371 174.593 174.900 0.107 0.000 1.403 136 G CA -0.087 45.073 45.100 0.100 0.000 0.864 136 G HN 1.835 nan 8.290 nan 0.000 0.480 137 G N -1.123 107.739 108.800 0.104 0.000 2.404 137 G HA2 0.701 4.656 3.960 -0.009 0.000 0.253 137 G HA3 0.701 4.656 3.960 -0.009 0.000 0.253 137 G C -0.534 174.439 174.900 0.122 0.000 1.253 137 G CA 0.901 46.074 45.100 0.122 0.000 0.917 137 G HN 1.811 nan 8.290 nan 0.000 0.480 138 T N -2.350 112.301 114.554 0.162 0.000 2.896 138 T HA 0.863 5.208 4.350 -0.009 0.000 0.297 138 T C -0.401 174.439 174.700 0.235 0.000 1.108 138 T CA 0.212 62.401 62.100 0.147 0.000 1.004 138 T CB 1.765 70.669 68.868 0.060 0.000 1.159 138 T HN 2.134 nan 8.240 nan 0.000 0.499 139 A N 1.341 124.295 122.820 0.223 0.000 2.304 139 A HA 0.747 5.062 4.320 -0.009 0.000 0.323 139 A C -0.374 177.294 177.584 0.140 0.000 1.195 139 A CA -0.744 51.440 52.037 0.245 0.000 0.826 139 A CB 0.935 20.117 19.000 0.303 0.000 1.184 139 A HN 0.809 nan 8.150 nan 0.000 0.496 140 Q N 0.561 120.424 119.800 0.105 0.000 2.394 140 Q HA 0.653 4.987 4.340 -0.009 0.000 0.273 140 Q C -1.484 174.525 176.000 0.014 0.000 1.089 140 Q CA -0.809 55.020 55.803 0.042 0.000 0.812 140 Q CB 2.945 31.676 28.738 -0.012 0.000 1.353 140 Q HN 0.491 nan 8.270 nan 0.000 0.438 141 V N 2.101 122.017 119.914 0.004 0.000 2.525 141 V HA 0.146 4.261 4.120 -0.009 0.000 0.299 141 V C -0.456 175.627 176.094 -0.018 0.000 1.034 141 V CA -0.504 61.786 62.300 -0.017 0.000 0.863 141 V CB 1.600 33.421 31.823 -0.004 0.000 0.999 141 V HN 0.953 nan 8.190 nan 0.000 0.423 142 D N 4.312 124.692 120.400 -0.034 0.000 2.686 142 D HA -0.178 4.457 4.640 -0.009 0.000 0.235 142 D C 1.287 177.574 176.300 -0.022 0.000 1.160 142 D CA 2.136 56.117 54.000 -0.031 0.000 0.645 142 D CB -1.018 39.765 40.800 -0.027 0.000 1.039 142 D HN 1.555 nan 8.370 nan 0.000 0.423 143 G N -0.624 108.163 108.800 -0.022 0.000 2.205 143 G HA2 -0.358 3.596 3.960 -0.009 0.000 0.261 143 G HA3 -0.358 3.596 3.960 -0.009 0.000 0.261 143 G C 0.403 175.283 174.900 -0.034 0.000 0.980 143 G CA 0.663 45.745 45.100 -0.029 0.000 0.632 143 G HN 0.600 nan 8.290 nan 0.000 0.533 144 K N 0.367 120.755 120.400 -0.019 0.000 2.159 144 K HA 0.560 4.874 4.320 -0.009 0.000 0.266 144 K C 0.221 176.821 176.600 -0.000 0.000 0.975 144 K CA -0.783 55.499 56.287 -0.008 0.000 0.865 144 K CB 2.496 35.000 32.500 0.006 0.000 1.087 144 K HN 0.001 nan 8.250 nan 0.000 0.446 145 V N 4.214 124.130 119.914 0.003 0.000 2.439 145 V HA -0.042 4.072 4.120 -0.009 0.000 0.271 145 V C 1.281 177.411 176.094 0.060 0.000 1.040 145 V CA 0.068 62.381 62.300 0.022 0.000 1.002 145 V CB 0.704 32.534 31.823 0.012 0.000 1.000 145 V HN 0.734 nan 8.190 nan 0.000 0.477 146 V N 2.386 122.355 119.914 0.092 0.000 3.307 146 V HA 0.693 4.808 4.120 -0.009 0.000 0.253 146 V C 0.687 176.902 176.094 0.202 0.000 1.149 146 V CA 0.860 63.242 62.300 0.137 0.000 1.112 146 V CB 0.048 31.954 31.823 0.138 0.000 0.777 146 V HN 0.897 nan 8.190 nan 0.000 0.464 147 A N -0.139 122.793 122.820 0.186 0.000 2.612 147 A HA 0.807 5.122 4.320 -0.009 0.000 0.293 147 A C -1.182 176.466 177.584 0.107 0.000 1.075 147 A CA -0.746 51.406 52.037 0.192 0.000 0.680 147 A CB 1.462 20.672 19.000 0.351 0.000 1.279 147 A HN 0.463 nan 8.150 nan 0.000 0.411 148 E N -0.269 119.946 120.200 0.026 0.000 2.317 148 E HA 0.752 5.096 4.350 -0.009 0.000 0.270 148 E C -0.650 175.939 176.600 -0.019 0.000 0.885 148 E CA -0.885 55.526 56.400 0.018 0.000 0.760 148 E CB 2.495 32.192 29.700 -0.005 0.000 1.227 148 E HN 1.342 nan 8.360 nan 0.000 0.434 149 A N 1.927 124.762 122.820 0.025 0.000 2.605 149 A HA 0.543 4.857 4.320 -0.009 0.000 0.294 149 A C -1.496 176.121 177.584 0.055 0.000 1.062 149 A CA -0.729 51.321 52.037 0.021 0.000 0.682 149 A CB 1.662 20.691 19.000 0.049 0.000 1.278 149 A HN 0.587 nan 8.150 nan 0.000 0.410 150 E N -0.010 120.220 120.200 0.051 0.000 2.222 150 E HA 0.669 5.013 4.350 -0.009 0.000 0.267 150 E C -1.353 175.311 176.600 0.105 0.000 0.884 150 E CA -0.664 55.782 56.400 0.077 0.000 0.764 150 E CB 2.403 32.136 29.700 0.056 0.000 1.169 150 E HN 0.713 nan 8.360 nan 0.000 0.413 151 L N -0.304 121.008 121.223 0.149 0.000 2.465 151 L HA 0.651 4.986 4.340 -0.009 0.000 0.257 151 L C -1.110 175.880 176.870 0.200 0.000 0.988 151 L CA -1.018 53.950 54.840 0.214 0.000 0.827 151 L CB 1.794 44.079 42.059 0.377 0.000 1.397 151 L HN 0.248 nan 8.230 nan 0.000 0.410 152 K N 1.812 122.341 120.400 0.215 0.000 2.323 152 K HA 0.898 5.213 4.320 -0.009 0.000 0.259 152 K C -1.129 175.606 176.600 0.224 0.000 0.947 152 K CA -0.355 56.049 56.287 0.194 0.000 0.819 152 K CB 1.800 34.390 32.500 0.148 0.000 1.109 152 K HN 0.984 nan 8.250 nan 0.000 0.429 153 A N 4.425 127.370 122.820 0.208 0.000 2.354 153 A HA 0.674 4.988 4.320 -0.009 0.000 0.321 153 A C -1.159 176.551 177.584 0.209 0.000 1.125 153 A CA -0.986 51.153 52.037 0.169 0.000 0.799 153 A CB 1.415 20.450 19.000 0.058 0.000 1.293 153 A HN 0.847 nan 8.150 nan 0.000 0.452 154 M N 2.359 122.071 119.600 0.186 0.000 2.253 154 M HA 0.584 5.059 4.480 -0.009 0.000 0.314 154 M C -1.880 174.509 176.300 0.149 0.000 1.019 154 M CA -0.520 54.902 55.300 0.204 0.000 0.932 154 M CB 0.892 33.625 32.600 0.221 0.000 1.606 154 M HN 0.572 nan 8.290 nan 0.000 0.430 155 I N 4.902 125.577 120.570 0.176 0.000 2.308 155 I HA 0.426 4.591 4.170 -0.009 0.000 0.293 155 I C 0.140 176.334 176.117 0.128 0.000 1.078 155 I CA -0.268 61.112 61.300 0.132 0.000 1.292 155 I CB 0.795 38.936 38.000 0.235 0.000 1.423 155 I HN 0.797 nan 8.210 nan 0.000 0.493 156 A N 6.096 128.937 122.820 0.036 0.000 2.322 156 A HA 0.599 4.914 4.320 -0.009 0.000 0.327 156 A C -0.165 177.420 177.584 0.002 0.000 1.134 156 A CA -0.727 51.352 52.037 0.070 0.000 0.831 156 A CB 0.914 20.026 19.000 0.188 0.000 1.288 156 A HN 0.544 nan 8.150 nan 0.000 0.472 157 E N 0.335 120.557 120.200 0.037 0.000 2.414 157 E HA 0.031 4.375 4.350 -0.009 0.000 0.263 157 E C 0.759 177.349 176.600 -0.017 0.000 1.000 157 E CA 0.048 56.448 56.400 -0.001 0.000 0.914 157 E CB 0.866 30.579 29.700 0.022 0.000 0.948 157 E HN 0.669 nan 8.360 nan 0.000 0.444 158 R N 1.653 122.113 120.500 -0.066 0.000 2.148 158 R HA -0.044 4.291 4.340 -0.009 0.000 0.223 158 R C 0.450 176.738 176.300 -0.021 0.000 1.088 158 R CA 1.085 57.144 56.100 -0.069 0.000 0.985 158 R CB 0.492 30.722 30.300 -0.115 0.000 0.880 158 R HN 0.523 nan 8.270 nan 0.000 0.451 159 E N 0.000 120.190 120.200 -0.017 0.000 2.725 159 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 159 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 159 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440