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 3dp0_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 0.000 176.927 176.870 0.094 0.000 1.165 8 L CA 0.000 54.934 54.840 0.157 0.000 0.813 8 L CB 0.000 42.164 42.059 0.175 0.000 0.961 9 Q N 0.928 120.723 119.800 -0.009 0.000 2.870 9 Q HA 0.246 4.579 4.340 -0.013 0.000 0.193 9 Q C 0.454 176.355 176.000 -0.165 0.000 1.148 9 Q CA 0.138 55.783 55.803 -0.263 0.000 1.212 9 Q CB 0.480 28.778 28.738 -0.733 0.000 1.290 9 Q HN 0.720 nan 8.270 nan 0.000 0.686 10 S N -1.141 114.397 115.700 -0.271 0.000 2.744 10 S HA 0.115 4.578 4.470 -0.013 0.000 0.265 10 S C -0.284 174.215 174.600 -0.169 0.000 1.065 10 S CA -0.181 57.972 58.200 -0.079 0.000 1.191 10 S CB 0.982 64.162 63.200 -0.032 0.000 1.150 10 S HN 0.288 nan 8.310 nan 0.000 0.646 11 Q N 0.649 120.185 119.800 -0.440 0.000 2.325 11 Q HA 0.545 4.877 4.340 -0.013 0.000 0.270 11 Q C -1.764 173.847 176.000 -0.648 0.000 1.020 11 Q CA 0.012 55.580 55.803 -0.392 0.000 0.785 11 Q CB 1.592 30.207 28.738 -0.204 0.000 1.259 11 Q HN 0.279 nan 8.270 nan 0.000 0.452 12 F N 2.113 121.915 119.950 -0.246 0.000 2.561 12 F HA 0.498 5.018 4.527 -0.012 0.000 0.313 12 F C -0.470 175.237 175.800 -0.155 0.000 1.126 12 F CA -0.702 57.260 58.000 -0.063 0.000 0.918 12 F CB 1.294 40.255 39.000 -0.064 0.000 1.199 12 F HN 0.362 nan 8.300 nan 0.000 0.444 13 F N 2.229 122.444 119.950 0.441 0.000 2.457 13 F HA 0.396 4.915 4.527 -0.013 0.000 0.330 13 F C 1.369 177.209 175.800 0.067 0.000 1.069 13 F CA -0.853 57.233 58.000 0.143 0.000 1.009 13 F CB 0.423 39.459 39.000 0.059 0.000 1.276 13 F HN 0.389 nan 8.300 nan 0.000 0.492 14 I N 1.680 122.349 120.570 0.164 0.000 2.229 14 I HA -0.309 3.853 4.170 -0.013 0.000 0.250 14 I C 2.443 178.600 176.117 0.067 0.000 1.096 14 I CA 1.829 63.174 61.300 0.074 0.000 1.358 14 I CB -0.578 37.449 38.000 0.044 0.000 1.047 14 I HN 0.694 nan 8.210 nan 0.000 0.422 15 E N -0.723 119.477 120.200 0.001 0.000 2.268 15 E HA -0.256 4.086 4.350 -0.013 0.000 0.195 15 E C 1.889 178.514 176.600 0.042 0.000 0.995 15 E CA 1.841 58.214 56.400 -0.046 0.000 0.836 15 E CB -0.890 28.720 29.700 -0.151 0.000 0.763 15 E HN 0.706 nan 8.360 nan 0.000 0.491 16 H N 0.638 119.896 119.070 0.313 0.000 2.415 16 H HA 0.216 4.765 4.556 -0.013 0.000 0.297 16 H C 2.277 177.900 175.328 0.491 0.000 1.048 16 H CA 1.036 57.395 56.048 0.520 0.000 1.365 16 H CB 0.113 30.173 29.762 0.498 0.000 1.421 16 H HN 0.042 nan 8.280 nan 0.000 0.533 17 I N 0.683 121.491 120.570 0.396 0.000 2.361 17 I HA -0.242 3.921 4.170 -0.013 0.000 0.251 17 I C 1.687 177.918 176.117 0.191 0.000 1.133 17 I CA 1.089 62.547 61.300 0.263 0.000 1.413 17 I CB -0.129 37.900 38.000 0.048 0.000 1.073 17 I HN 0.259 nan 8.210 nan 0.000 0.424 18 L N -0.088 121.221 121.223 0.143 0.000 2.275 18 L HA -0.186 4.147 4.340 -0.013 0.000 0.215 18 L C 2.331 179.224 176.870 0.038 0.000 1.119 18 L CA 1.149 56.035 54.840 0.077 0.000 0.790 18 L CB -0.332 41.762 42.059 0.059 0.000 0.919 18 L HN 0.316 nan 8.230 nan 0.000 0.443 19 Q N -0.923 118.918 119.800 0.070 0.000 2.398 19 Q HA -0.000 4.332 4.340 -0.013 0.000 0.204 19 Q C 1.732 177.594 176.000 -0.231 0.000 0.932 19 Q CA 0.533 56.303 55.803 -0.055 0.000 0.916 19 Q CB 0.573 29.310 28.738 -0.001 0.000 1.024 19 Q HN 0.430 nan 8.270 nan 0.000 0.504 20 I N -0.244 120.223 120.570 -0.172 0.000 3.039 20 I HA 0.073 4.236 4.170 -0.013 0.000 0.270 20 I C 0.792 176.712 176.117 -0.328 0.000 1.150 20 I CA 0.620 61.684 61.300 -0.393 0.000 1.448 20 I CB -0.097 37.671 38.000 -0.385 0.000 1.197 20 I HN 0.077 nan 8.210 nan 0.000 0.450 21 L N 3.240 124.412 121.223 -0.084 0.000 2.334 21 L HA 0.244 4.577 4.340 -0.013 0.000 0.277 21 L C -1.287 175.578 176.870 -0.009 0.000 1.075 21 L CA -1.198 53.638 54.840 -0.007 0.000 0.804 21 L CB 1.030 43.153 42.059 0.106 0.000 1.174 21 L HN -0.062 nan 8.230 nan 0.000 0.438 22 P HA -0.022 nan 4.420 nan 0.000 0.240 22 P C 0.098 177.332 177.300 -0.109 0.000 1.190 22 P CA 0.282 63.306 63.100 -0.126 0.000 0.781 22 P CB 0.158 31.726 31.700 -0.222 0.000 0.931 23 H N 0.854 119.883 119.070 -0.068 0.000 2.948 23 H HA 0.256 4.804 4.556 -0.013 0.000 0.351 23 H C 1.097 176.417 175.328 -0.013 0.000 1.079 23 H CA 0.840 56.865 56.048 -0.038 0.000 1.407 23 H CB 0.314 30.055 29.762 -0.036 0.000 1.373 23 H HN -0.047 nan 8.280 nan 0.000 0.605 24 R N 0.860 121.420 120.500 0.100 0.000 2.795 24 R HA 0.158 4.490 4.340 -0.013 0.000 0.268 24 R C -1.008 175.366 176.300 0.123 0.000 1.041 24 R CA -1.254 54.906 56.100 0.099 0.000 0.927 24 R CB 0.833 31.172 30.300 0.065 0.000 1.235 24 R HN 0.630 nan 8.270 nan 0.000 0.463 25 Y N 3.915 124.229 120.300 0.023 0.000 2.811 25 Y HA 0.014 4.558 4.550 -0.009 0.000 0.334 25 Y C -1.191 174.715 175.900 0.010 0.000 1.247 25 Y CA -0.163 57.949 58.100 0.019 0.000 1.526 25 Y CB 0.550 39.017 38.460 0.012 0.000 1.284 25 Y HN 0.277 nan 8.280 nan 0.000 0.586 26 P HA 0.170 nan 4.420 nan 0.000 0.253 26 P C -0.450 176.667 177.300 -0.306 0.000 1.863 26 P CA 0.090 62.675 63.100 -0.857 0.000 1.145 26 P CB 0.429 31.370 31.700 -1.265 0.000 1.666 27 M N -0.342 119.193 119.600 -0.109 0.000 2.347 27 M HA 0.205 4.678 4.480 -0.013 0.000 0.324 27 M C 0.049 176.400 176.300 0.085 0.000 1.028 27 M CA -0.531 54.770 55.300 0.002 0.000 0.988 27 M CB 0.382 33.010 32.600 0.046 0.000 1.528 27 M HN 0.009 nan 8.290 nan 0.000 0.550 28 L N 2.092 123.361 121.223 0.077 0.000 2.282 28 L HA 0.336 4.668 4.340 -0.013 0.000 0.287 28 L C -0.069 176.827 176.870 0.045 0.000 1.075 28 L CA 0.428 55.311 54.840 0.072 0.000 0.839 28 L CB 0.029 42.146 42.059 0.097 0.000 1.219 28 L HN 0.219 nan 8.230 nan 0.000 0.434 29 L N 6.000 127.230 121.223 0.011 0.000 2.984 29 L HA 0.379 4.712 4.340 -0.013 0.000 0.246 29 L C -0.655 176.285 176.870 0.115 0.000 1.268 29 L CA -0.257 54.633 54.840 0.083 0.000 1.054 29 L CB 0.207 42.350 42.059 0.139 0.000 1.393 29 L HN 0.326 nan 8.230 nan 0.000 0.532 30 V N -1.014 118.920 119.914 0.034 0.000 2.569 30 V HA 0.265 4.377 4.120 -0.013 0.000 0.301 30 V C -0.161 175.879 176.094 -0.089 0.000 1.044 30 V CA -0.493 61.819 62.300 0.020 0.000 0.874 30 V CB 2.336 34.123 31.823 -0.059 0.000 1.002 30 V HN 0.103 nan 8.190 nan 0.000 0.424 31 D N 2.693 122.972 120.400 -0.201 0.000 2.380 31 D HA 0.187 4.819 4.640 -0.013 0.000 0.212 31 D C 0.772 176.851 176.300 -0.369 0.000 1.021 31 D CA 0.504 54.350 54.000 -0.257 0.000 0.884 31 D CB 1.072 41.705 40.800 -0.279 0.000 1.001 31 D HN 0.462 nan 8.370 nan 0.000 0.506 32 R N -0.170 119.995 120.500 -0.559 0.000 2.664 32 R HA 0.434 4.766 4.340 -0.013 0.000 0.266 32 R C -1.863 174.176 176.300 -0.434 0.000 1.046 32 R CA -0.509 55.269 56.100 -0.536 0.000 0.885 32 R CB 1.440 31.328 30.300 -0.687 0.000 1.254 32 R HN -0.190 nan 8.270 nan 0.000 0.465 33 I N 2.834 123.210 120.570 -0.322 0.000 2.382 33 I HA 0.201 4.363 4.170 -0.013 0.000 0.285 33 I C 1.212 177.240 176.117 -0.149 0.000 1.007 33 I CA -0.415 60.764 61.300 -0.201 0.000 1.142 33 I CB 2.130 40.014 38.000 -0.192 0.000 1.289 33 I HN 0.847 nan 8.210 nan 0.000 0.453 34 T N 0.874 115.380 114.554 -0.079 0.000 3.044 34 T HA 0.246 4.588 4.350 -0.013 0.000 0.255 34 T C 0.575 175.246 174.700 -0.049 0.000 1.073 34 T CA 0.333 62.393 62.100 -0.067 0.000 1.125 34 T CB 0.198 69.060 68.868 -0.011 0.000 0.908 34 T HN 0.507 nan 8.240 nan 0.000 0.480 35 E N 0.154 120.338 120.200 -0.026 0.000 2.275 35 E HA 0.637 4.979 4.350 -0.013 0.000 0.270 35 E C -2.156 174.473 176.600 0.049 0.000 0.882 35 E CA -0.849 55.552 56.400 0.001 0.000 0.758 35 E CB 2.581 32.273 29.700 -0.013 0.000 1.195 35 E HN 0.139 nan 8.360 nan 0.000 0.419 36 L N 2.808 124.086 121.223 0.092 0.000 2.528 36 L HA 0.350 4.682 4.340 -0.013 0.000 0.267 36 L C -1.853 175.094 176.870 0.129 0.000 0.961 36 L CA -0.301 54.631 54.840 0.153 0.000 0.866 36 L CB 1.884 44.132 42.059 0.314 0.000 1.248 36 L HN 0.419 nan 8.230 nan 0.000 0.404 37 Q N 4.026 123.891 119.800 0.109 0.000 2.320 37 Q HA 0.788 5.120 4.340 -0.013 0.000 0.268 37 Q C -0.550 175.507 176.000 0.095 0.000 1.023 37 Q CA -0.110 55.748 55.803 0.092 0.000 0.744 37 Q CB 1.900 30.683 28.738 0.075 0.000 1.246 37 Q HN 0.877 nan 8.270 nan 0.000 0.462 38 A N 4.058 126.931 122.820 0.088 0.000 2.603 38 A HA -0.005 4.307 4.320 -0.013 0.000 0.235 38 A C 0.337 177.970 177.584 0.081 0.000 1.035 38 A CA 1.026 53.107 52.037 0.072 0.000 0.755 38 A CB -0.492 18.539 19.000 0.051 0.000 0.954 38 A HN 1.100 nan 8.150 nan 0.000 0.511 39 N N 0.231 118.995 118.700 0.107 0.000 2.690 39 N HA -0.286 4.446 4.740 -0.013 0.000 0.249 39 N C 0.861 176.461 175.510 0.150 0.000 1.125 39 N CA 1.923 55.044 53.050 0.117 0.000 0.794 39 N CB -0.632 37.847 38.487 -0.013 0.000 1.152 39 N HN 0.846 nan 8.380 nan 0.000 0.571 40 Q N -0.858 119.026 119.800 0.139 0.000 2.618 40 Q HA 0.198 4.530 4.340 -0.013 0.000 0.209 40 Q C 0.147 176.223 176.000 0.127 0.000 0.797 40 Q CA 0.552 56.430 55.803 0.125 0.000 0.888 40 Q CB 0.687 29.482 28.738 0.094 0.000 1.244 40 Q HN 0.429 nan 8.270 nan 0.000 0.626 41 K N -0.410 120.057 120.400 0.111 0.000 2.578 41 K HA 0.659 4.972 4.320 -0.013 0.000 0.287 41 K C -1.646 175.007 176.600 0.089 0.000 1.010 41 K CA -0.781 55.567 56.287 0.103 0.000 0.889 41 K CB 1.932 34.489 32.500 0.095 0.000 1.514 41 K HN 0.118 nan 8.250 nan 0.000 0.424 42 I N 0.987 121.600 120.570 0.072 0.000 2.752 42 I HA 0.489 4.652 4.170 -0.013 0.000 0.295 42 I C -1.894 174.218 176.117 -0.007 0.000 1.219 42 I CA -0.984 60.345 61.300 0.048 0.000 1.030 42 I CB 2.348 40.385 38.000 0.061 0.000 1.259 42 I HN 0.500 nan 8.210 nan 0.000 0.423 43 V N 6.822 126.703 119.914 -0.055 0.000 2.483 43 V HA 0.947 5.059 4.120 -0.013 0.000 0.297 43 V C -0.074 175.973 176.094 -0.079 0.000 1.027 43 V CA -0.148 62.053 62.300 -0.166 0.000 0.855 43 V CB 1.026 32.688 31.823 -0.268 0.000 0.995 43 V HN 0.898 nan 8.190 nan 0.000 0.424 44 A N 4.475 127.285 122.820 -0.016 0.000 2.567 44 A HA 1.079 5.391 4.320 -0.013 0.000 0.289 44 A C -1.558 176.084 177.584 0.096 0.000 1.177 44 A CA -0.628 51.428 52.037 0.031 0.000 0.694 44 A CB 2.255 21.261 19.000 0.009 0.000 1.292 44 A HN 1.540 nan 8.150 nan 0.000 0.425 45 Y N -1.457 118.764 120.300 -0.132 0.000 2.656 45 Y HA 0.785 5.328 4.550 -0.013 0.000 0.334 45 Y C -1.059 174.707 175.900 -0.224 0.000 1.179 45 Y CA -0.976 56.933 58.100 -0.318 0.000 1.050 45 Y CB 1.364 39.675 38.460 -0.248 0.000 1.308 45 Y HN 0.742 nan 8.280 nan 0.000 0.456 46 K N 2.456 122.758 120.400 -0.163 0.000 2.471 46 K HA 0.418 4.730 4.320 -0.013 0.000 0.252 46 K C -1.488 175.100 176.600 -0.020 0.000 0.938 46 K CA -0.773 55.452 56.287 -0.105 0.000 0.796 46 K CB 1.228 33.701 32.500 -0.046 0.000 1.161 46 K HN 0.862 nan 8.250 nan 0.000 0.425 47 N N 3.605 122.329 118.700 0.040 0.000 2.530 47 N HA 0.190 4.922 4.740 -0.013 0.000 0.273 47 N C -0.481 175.006 175.510 -0.039 0.000 1.173 47 N CA -0.030 53.048 53.050 0.047 0.000 0.967 47 N CB 0.607 39.149 38.487 0.091 0.000 1.109 47 N HN 0.456 nan 8.380 nan 0.000 0.453 48 I N 1.240 121.774 120.570 -0.060 0.000 2.330 48 I HA 0.232 4.395 4.170 -0.013 0.000 0.289 48 I C 0.766 176.907 176.117 0.040 0.000 1.001 48 I CA -0.275 60.992 61.300 -0.054 0.000 1.193 48 I CB 0.834 38.754 38.000 -0.134 0.000 1.345 48 I HN 0.269 nan 8.210 nan 0.000 0.461 49 T N 4.507 119.137 114.554 0.127 0.000 2.907 49 T HA 0.353 4.695 4.350 -0.013 0.000 0.292 49 T C 0.646 175.431 174.700 0.142 0.000 1.043 49 T CA -0.393 61.777 62.100 0.116 0.000 1.003 49 T CB 1.090 70.031 68.868 0.122 0.000 1.084 49 T HN 0.364 nan 8.240 nan 0.000 0.483 50 F N 3.318 123.225 119.950 -0.071 0.000 2.269 50 F HA 0.117 4.639 4.527 -0.009 0.000 0.301 50 F C 1.784 177.659 175.800 0.125 0.000 1.082 50 F CA 1.288 59.220 58.000 -0.113 0.000 1.360 50 F CB -0.087 38.849 39.000 -0.107 0.000 1.041 50 F HN 0.664 nan 8.300 nan 0.000 0.512 51 N N 1.207 120.006 118.700 0.165 0.000 2.581 51 N HA -0.059 4.673 4.740 -0.013 0.000 0.230 51 N C -0.859 174.723 175.510 0.120 0.000 1.310 51 N CA 0.089 53.207 53.050 0.114 0.000 0.886 51 N CB -0.345 38.225 38.487 0.138 0.000 1.205 51 N HN 0.459 nan 8.380 nan 0.000 0.488 52 E N -0.164 120.130 120.200 0.157 0.000 2.199 52 E HA 0.020 4.363 4.350 -0.013 0.000 0.265 52 E C -0.188 176.442 176.600 0.049 0.000 0.882 52 E CA -0.646 55.856 56.400 0.170 0.000 0.759 52 E CB 1.704 31.552 29.700 0.246 0.000 1.148 52 E HN 0.105 nan 8.360 nan 0.000 0.412 53 D N 1.998 122.415 120.400 0.029 0.000 2.172 53 D HA -0.181 4.451 4.640 -0.013 0.000 0.196 53 D C 1.637 177.857 176.300 -0.133 0.000 0.999 53 D CA 0.931 54.914 54.000 -0.030 0.000 0.856 53 D CB 0.157 40.962 40.800 0.010 0.000 0.934 53 D HN 0.300 nan 8.370 nan 0.000 0.453 54 V N -0.457 119.303 119.914 -0.256 0.000 2.453 54 V HA -0.254 3.858 4.120 -0.013 0.000 0.252 54 V C 1.873 177.701 176.094 -0.443 0.000 1.068 54 V CA 1.619 63.664 62.300 -0.425 0.000 1.070 54 V CB -0.600 30.838 31.823 -0.641 0.000 0.664 54 V HN 0.228 nan 8.190 nan 0.000 0.461 55 F N 0.027 119.895 119.950 -0.138 0.000 2.604 55 F HA -0.004 4.518 4.527 -0.008 0.000 0.298 55 F C 2.240 177.961 175.800 -0.132 0.000 1.131 55 F CA 0.824 58.740 58.000 -0.141 0.000 1.457 55 F CB -0.406 38.449 39.000 -0.242 0.000 1.095 55 F HN 0.228 nan 8.300 nan 0.000 0.574 56 N N 0.312 119.004 118.700 -0.013 0.000 2.166 56 N HA -0.096 4.636 4.740 -0.013 0.000 0.186 56 N C 1.949 177.480 175.510 0.034 0.000 1.019 56 N CA 1.484 54.540 53.050 0.010 0.000 0.856 56 N CB -0.390 38.091 38.487 -0.009 0.000 0.993 56 N HN 0.327 nan 8.380 nan 0.000 0.426 57 G N -2.040 106.754 108.800 -0.011 0.000 3.519 57 G HA2 -0.005 3.947 3.960 -0.013 0.000 0.269 57 G HA3 -0.005 3.947 3.960 -0.013 0.000 0.269 57 G C -0.144 174.713 174.900 -0.071 0.000 1.028 57 G CA -0.078 45.020 45.100 -0.003 0.000 0.809 57 G HN 0.292 nan 8.290 nan 0.000 0.521 58 H N -0.301 118.597 119.070 -0.286 0.000 2.643 58 H HA 0.411 4.959 4.556 -0.015 0.000 0.229 58 H C -1.681 173.405 175.328 -0.404 0.000 1.410 58 H CA -0.470 55.096 56.048 -0.802 0.000 1.458 58 H CB -0.104 29.169 29.762 -0.814 0.000 1.792 58 H HN 0.028 nan 8.280 nan 0.000 0.563 59 F N 1.424 121.432 119.950 0.097 0.000 2.620 59 F HA 0.447 4.966 4.527 -0.013 0.000 0.320 59 F C -2.052 173.799 175.800 0.085 0.000 1.069 59 F CA -2.497 55.508 58.000 0.008 0.000 0.953 59 F CB 1.262 40.201 39.000 -0.100 0.000 1.322 59 F HN 0.228 nan 8.300 nan 0.000 0.479 60 P HA 0.071 nan 4.420 nan 0.000 0.264 60 P C -0.358 177.050 177.300 0.179 0.000 1.193 60 P CA 0.841 64.057 63.100 0.194 0.000 0.763 60 P CB 0.135 31.921 31.700 0.142 0.000 0.810 61 N N 0.428 119.235 118.700 0.178 0.000 2.778 61 N HA -0.214 4.518 4.740 -0.013 0.000 0.249 61 N C 0.018 175.606 175.510 0.131 0.000 1.069 61 N CA 0.701 53.829 53.050 0.131 0.000 0.831 61 N CB -0.422 38.114 38.487 0.082 0.000 1.142 61 N HN 0.380 nan 8.380 nan 0.000 0.573 62 K N -0.209 120.308 120.400 0.195 0.000 3.072 62 K HA 0.162 4.475 4.320 -0.013 0.000 0.216 62 K C -2.994 173.777 176.600 0.284 0.000 1.253 62 K CA -1.041 55.362 56.287 0.193 0.000 0.891 62 K CB 0.899 33.489 32.500 0.151 0.000 1.224 62 K HN -0.028 nan 8.250 nan 0.000 0.570 63 P HA 0.166 nan 4.420 nan 0.000 0.270 63 P C -0.252 177.264 177.300 0.360 0.000 1.242 63 P CA -0.196 63.106 63.100 0.336 0.000 0.768 63 P CB 0.524 32.260 31.700 0.060 0.000 0.820 64 I N 4.648 125.554 120.570 0.560 0.000 2.466 64 I HA 0.263 4.425 4.170 -0.013 0.000 0.289 64 I C 0.071 176.574 176.117 0.642 0.000 1.026 64 I CA -1.228 60.383 61.300 0.519 0.000 1.078 64 I CB 1.234 39.474 38.000 0.399 0.000 1.249 64 I HN 0.210 nan 8.210 nan 0.000 0.429 65 F N 8.133 128.328 119.950 0.410 0.000 2.506 65 F HA 0.349 4.872 4.527 -0.007 0.000 0.371 65 F C -1.779 173.942 175.800 -0.131 0.000 1.078 65 F CA -1.844 56.222 58.000 0.111 0.000 1.195 65 F CB 0.532 39.642 39.000 0.184 0.000 1.099 65 F HN 0.258 nan 8.300 nan 0.000 0.548 66 P HA -0.018 nan 4.420 nan 0.000 0.258 66 P C 0.716 177.687 177.300 -0.550 0.000 1.172 66 P CA 0.704 63.255 63.100 -0.916 0.000 0.762 66 P CB 0.614 31.665 31.700 -1.083 0.000 0.764 67 G N 3.208 111.694 108.800 -0.523 0.000 2.440 67 G HA2 -0.271 3.681 3.960 -0.013 0.000 0.218 67 G HA3 -0.271 3.681 3.960 -0.013 0.000 0.218 67 G C 1.367 176.190 174.900 -0.127 0.000 1.154 67 G CA 1.082 45.743 45.100 -0.733 0.000 0.767 67 G HN 0.486 nan 8.290 nan 0.000 0.552 68 V N -0.870 118.980 119.914 -0.108 0.000 2.594 68 V HA -0.016 4.097 4.120 -0.013 0.000 0.253 68 V C 2.620 178.713 176.094 -0.002 0.000 1.069 68 V CA 1.417 63.738 62.300 0.034 0.000 1.082 68 V CB -0.522 31.272 31.823 -0.048 0.000 0.680 68 V HN 0.338 nan 8.190 nan 0.000 0.469 69 L N -0.645 120.488 121.223 -0.150 0.000 2.240 69 L HA 0.047 4.379 4.340 -0.013 0.000 0.211 69 L C 2.586 179.559 176.870 0.173 0.000 1.106 69 L CA 1.221 55.990 54.840 -0.118 0.000 0.793 69 L CB -0.355 41.383 42.059 -0.537 0.000 0.927 69 L HN 0.290 nan 8.230 nan 0.000 0.446 70 I N -0.814 119.916 120.570 0.267 0.000 2.252 70 I HA -0.232 3.930 4.170 -0.013 0.000 0.245 70 I C 2.466 178.774 176.117 0.318 0.000 1.102 70 I CA 0.934 62.503 61.300 0.449 0.000 1.385 70 I CB -0.243 38.036 38.000 0.464 0.000 1.064 70 I HN 0.018 nan 8.210 nan 0.000 0.414 71 V N 0.929 121.011 119.914 0.280 0.000 2.287 71 V HA -0.297 3.815 4.120 -0.013 0.000 0.248 71 V C 2.552 178.771 176.094 0.207 0.000 1.053 71 V CA 2.246 64.682 62.300 0.226 0.000 1.027 71 V CB -0.695 31.249 31.823 0.201 0.000 0.646 71 V HN 0.422 nan 8.190 nan 0.000 0.447 72 E N 1.123 121.444 120.200 0.201 0.000 2.085 72 E HA -0.171 4.172 4.350 -0.013 0.000 0.194 72 E C 2.189 178.763 176.600 -0.044 0.000 0.994 72 E CA 1.827 58.336 56.400 0.182 0.000 0.801 72 E CB -0.904 28.878 29.700 0.137 0.000 0.743 72 E HN 0.484 nan 8.360 nan 0.000 0.453 73 G N -0.083 108.655 108.800 -0.104 0.000 2.432 73 G HA2 -0.242 3.710 3.960 -0.013 0.000 0.219 73 G HA3 -0.242 3.710 3.960 -0.013 0.000 0.219 73 G C 1.612 175.883 174.900 -1.049 0.000 1.135 73 G CA 0.999 45.808 45.100 -0.485 0.000 0.767 73 G HN 0.265 nan 8.290 nan 0.000 0.550 74 M N 0.651 119.843 119.600 -0.679 0.000 2.132 74 M HA 0.075 4.548 4.480 -0.013 0.000 0.263 74 M C 3.041 179.186 176.300 -0.259 0.000 1.065 74 M CA 1.273 56.306 55.300 -0.446 0.000 1.122 74 M CB -0.131 32.430 32.600 -0.064 0.000 1.365 74 M HN 0.298 nan 8.290 nan 0.000 0.411 75 A N 0.127 122.839 122.820 -0.180 0.000 1.902 75 A HA -0.201 4.111 4.320 -0.013 0.000 0.217 75 A C 1.993 179.380 177.584 -0.329 0.000 1.181 75 A CA 1.489 53.365 52.037 -0.269 0.000 0.623 75 A CB -0.685 17.987 19.000 -0.547 0.000 0.818 75 A HN 0.559 nan 8.150 nan 0.000 0.443 76 Q N -0.277 119.312 119.800 -0.353 0.000 2.124 76 Q HA -0.121 4.211 4.340 -0.013 0.000 0.202 76 Q C 2.452 178.315 176.000 -0.230 0.000 0.977 76 Q CA 1.671 57.259 55.803 -0.358 0.000 0.850 76 Q CB -0.236 28.225 28.738 -0.461 0.000 0.901 76 Q HN 0.649 nan 8.270 nan 0.000 0.429 77 S N 0.524 116.076 115.700 -0.248 0.000 2.348 77 S HA -0.139 4.323 4.470 -0.013 0.000 0.221 77 S C 2.019 176.582 174.600 -0.061 0.000 1.033 77 S CA 1.214 59.329 58.200 -0.141 0.000 1.010 77 S CB -0.741 62.374 63.200 -0.141 0.000 0.891 77 S HN 0.648 nan 8.310 nan 0.000 0.442 78 G N 1.096 109.841 108.800 -0.090 0.000 2.469 78 G HA2 -0.123 3.830 3.960 -0.013 0.000 0.220 78 G HA3 -0.123 3.830 3.960 -0.013 0.000 0.220 78 G C 1.405 176.235 174.900 -0.117 0.000 1.136 78 G CA 1.099 46.163 45.100 -0.060 0.000 0.759 78 G HN 0.572 nan 8.290 nan 0.000 0.562 79 G N 0.185 108.899 108.800 -0.144 0.000 2.402 79 G HA2 -0.158 3.794 3.960 -0.013 0.000 0.216 79 G HA3 -0.158 3.794 3.960 -0.013 0.000 0.216 79 G C 1.602 176.433 174.900 -0.116 0.000 1.162 79 G CA 0.789 45.789 45.100 -0.166 0.000 0.777 79 G HN 0.389 nan 8.290 nan 0.000 0.539 80 F N 0.666 120.499 119.950 -0.195 0.000 2.134 80 F HA -0.010 4.509 4.527 -0.014 0.000 0.299 80 F C 2.301 178.007 175.800 -0.157 0.000 1.097 80 F CA 1.199 59.102 58.000 -0.161 0.000 1.264 80 F CB -0.067 38.830 39.000 -0.172 0.000 1.001 80 F HN 0.123 nan 8.300 nan 0.000 0.479 81 L N 0.822 122.101 121.223 0.093 0.000 2.017 81 L HA -0.082 4.251 4.340 -0.013 0.000 0.208 81 L C 2.428 179.082 176.870 -0.359 0.000 1.073 81 L CA 2.087 56.909 54.840 -0.030 0.000 0.745 81 L CB -1.500 40.555 42.059 -0.006 0.000 0.894 81 L HN 0.164 nan 8.230 nan 0.000 0.432 82 A N -0.643 121.810 122.820 -0.612 0.000 1.841 82 A HA -0.288 4.025 4.320 -0.013 0.000 0.216 82 A C 2.300 179.394 177.584 -0.818 0.000 1.199 82 A CA 2.038 53.266 52.037 -1.348 0.000 0.621 82 A CB -1.453 16.785 19.000 -1.270 0.000 0.835 82 A HN 0.532 nan 8.150 nan 0.000 0.445 83 F N 1.812 121.461 119.950 -0.502 0.000 2.043 83 F HA -0.282 4.238 4.527 -0.012 0.000 0.297 83 F C 2.856 178.565 175.800 -0.152 0.000 1.118 83 F CA 3.061 60.943 58.000 -0.196 0.000 1.202 83 F CB -0.726 38.121 39.000 -0.255 0.000 0.965 83 F HN 0.368 nan 8.300 nan 0.000 0.482 84 T N -2.931 111.513 114.554 -0.183 0.000 2.881 84 T HA -0.151 4.191 4.350 -0.013 0.000 0.270 84 T C 2.095 176.691 174.700 -0.173 0.000 1.068 84 T CA 1.419 63.412 62.100 -0.177 0.000 1.131 84 T CB -0.852 67.883 68.868 -0.222 0.000 0.871 84 T HN 0.264 nan 8.240 nan 0.000 0.479 85 S N 1.190 116.755 115.700 -0.225 0.000 2.419 85 S HA 0.170 4.632 4.470 -0.013 0.000 0.233 85 S C 1.796 176.281 174.600 -0.192 0.000 1.016 85 S CA 0.833 58.950 58.200 -0.138 0.000 0.974 85 S CB -0.352 62.812 63.200 -0.060 0.000 0.786 85 S HN 0.459 nan 8.310 nan 0.000 0.492 86 L N -1.464 119.533 121.223 -0.378 0.000 2.298 86 L HA 0.180 4.512 4.340 -0.013 0.000 0.209 86 L C 1.647 178.000 176.870 -0.862 0.000 1.084 86 L CA 0.510 54.943 54.840 -0.678 0.000 0.816 86 L CB 0.019 41.425 42.059 -1.088 0.000 0.967 86 L HN 0.411 nan 8.230 nan 0.000 0.460 87 W N -0.117 120.895 121.300 -0.479 0.000 2.725 87 W HA 0.412 5.064 4.660 -0.013 0.000 0.336 87 W C 0.992 177.376 176.519 -0.225 0.000 1.012 87 W CA 0.586 57.685 57.345 -0.410 0.000 1.566 87 W CB 0.101 29.143 29.460 -0.696 0.000 1.068 87 W HN 0.165 nan 8.180 nan 0.000 0.546 88 G N 1.875 110.670 108.800 -0.008 0.000 2.698 88 G HA2 -0.335 3.617 3.960 -0.013 0.000 0.233 88 G HA3 -0.335 3.617 3.960 -0.013 0.000 0.233 88 G C -0.893 174.126 174.900 0.198 0.000 1.352 88 G CA -0.479 44.685 45.100 0.108 0.000 0.879 88 G HN 0.042 nan 8.290 nan 0.000 0.567 89 F N 2.547 122.569 119.950 0.120 0.000 2.651 89 F HA 0.444 4.964 4.527 -0.013 0.000 0.347 89 F C 0.549 176.436 175.800 0.145 0.000 1.284 89 F CA -0.218 57.859 58.000 0.129 0.000 1.175 89 F CB 0.226 39.350 39.000 0.208 0.000 1.542 89 F HN 0.340 nan 8.300 nan 0.000 0.661 90 D N 6.781 127.168 120.400 -0.022 0.000 2.460 90 D HA 0.254 4.886 4.640 -0.013 0.000 0.268 90 D C -1.993 174.203 176.300 -0.174 0.000 1.153 90 D CA -2.115 51.872 54.000 -0.020 0.000 0.929 90 D CB 1.431 42.297 40.800 0.112 0.000 1.015 90 D HN 0.196 nan 8.370 nan 0.000 0.502 91 P HA -0.137 nan 4.420 nan 0.000 0.216 91 P C 0.946 178.100 177.300 -0.244 0.000 1.150 91 P CA 1.164 64.041 63.100 -0.371 0.000 0.837 91 P CB 0.439 31.957 31.700 -0.304 0.000 0.786 92 E N -0.702 119.405 120.200 -0.155 0.000 2.077 92 E HA -0.147 4.195 4.350 -0.013 0.000 0.193 92 E C 2.018 178.525 176.600 -0.156 0.000 0.989 92 E CA 0.977 57.302 56.400 -0.126 0.000 0.800 92 E CB -0.584 29.070 29.700 -0.076 0.000 0.746 92 E HN 0.298 nan 8.360 nan 0.000 0.452 93 I N 1.140 121.617 120.570 -0.156 0.000 2.333 93 I HA -0.156 4.007 4.170 -0.013 0.000 0.246 93 I C 2.602 178.562 176.117 -0.262 0.000 1.106 93 I CA 0.591 61.763 61.300 -0.214 0.000 1.411 93 I CB -0.339 37.471 38.000 -0.318 0.000 1.082 93 I HN 0.063 nan 8.210 nan 0.000 0.420 94 A N 0.916 123.512 122.820 -0.372 0.000 1.948 94 A HA -0.297 4.016 4.320 -0.013 0.000 0.220 94 A C 2.308 179.565 177.584 -0.544 0.000 1.177 94 A CA 1.927 53.397 52.037 -0.945 0.000 0.636 94 A CB -0.633 17.642 19.000 -1.209 0.000 0.815 94 A HN 0.368 nan 8.150 nan 0.000 0.449 95 K N -0.326 119.856 120.400 -0.365 0.000 2.519 95 K HA -0.116 4.196 4.320 -0.013 0.000 0.196 95 K C 1.511 177.980 176.600 -0.218 0.000 1.041 95 K CA 1.620 57.752 56.287 -0.258 0.000 0.954 95 K CB -0.164 32.220 32.500 -0.192 0.000 0.774 95 K HN 0.693 nan 8.250 nan 0.000 0.480 96 T N -2.648 111.765 114.554 -0.234 0.000 2.985 96 T HA 0.202 4.544 4.350 -0.013 0.000 0.254 96 T C 0.466 175.053 174.700 -0.188 0.000 1.021 96 T CA -0.497 61.492 62.100 -0.184 0.000 0.957 96 T CB 0.364 69.131 68.868 -0.168 0.000 1.047 96 T HN -0.148 nan 8.240 nan 0.000 0.511 97 K N 1.081 121.337 120.400 -0.241 0.000 2.211 97 K HA 0.658 4.971 4.320 -0.013 0.000 0.237 97 K C -1.006 175.442 176.600 -0.253 0.000 1.002 97 K CA -1.062 55.100 56.287 -0.207 0.000 0.885 97 K CB 1.839 34.245 32.500 -0.156 0.000 1.136 97 K HN 0.181 nan 8.250 nan 0.000 0.448 98 I N 1.290 121.700 120.570 -0.266 0.000 2.710 98 I HA 0.155 4.318 4.170 -0.013 0.000 0.290 98 I C -1.409 174.414 176.117 -0.490 0.000 1.318 98 I CA -0.705 60.353 61.300 -0.403 0.000 1.045 98 I CB 2.012 39.716 38.000 -0.493 0.000 1.307 98 I HN 0.164 nan 8.210 nan 0.000 0.424 99 V N 8.194 127.871 119.914 -0.396 0.000 2.509 99 V HA 0.420 4.532 4.120 -0.013 0.000 0.284 99 V C -0.877 175.014 176.094 -0.338 0.000 1.047 99 V CA -0.293 61.831 62.300 -0.294 0.000 0.952 99 V CB 1.401 33.119 31.823 -0.176 0.000 0.988 99 V HN 0.525 nan 8.190 nan 0.000 0.469 100 Y N 2.800 123.095 120.300 -0.007 0.000 2.446 100 Y HA 0.538 5.081 4.550 -0.012 0.000 0.345 100 Y C -0.070 175.865 175.900 0.059 0.000 0.984 100 Y CA -1.717 56.400 58.100 0.027 0.000 1.058 100 Y CB 1.466 39.964 38.460 0.063 0.000 1.220 100 Y HN 0.498 nan 8.280 nan 0.000 0.455 101 F N 2.736 122.823 119.950 0.229 0.000 2.484 101 F HA 0.089 4.608 4.527 -0.014 0.000 0.360 101 F C 1.244 177.115 175.800 0.118 0.000 1.101 101 F CA 0.486 58.567 58.000 0.136 0.000 1.251 101 F CB 0.732 39.790 39.000 0.097 0.000 1.132 101 F HN 0.568 nan 8.300 nan 0.000 0.570 102 M N 0.828 120.631 119.600 0.339 0.000 2.925 102 M HA 0.099 4.571 4.480 -0.013 0.000 0.249 102 M C 0.123 176.514 176.300 0.151 0.000 1.439 102 M CA 0.501 55.922 55.300 0.200 0.000 1.217 102 M CB 0.726 33.426 32.600 0.165 0.000 1.245 102 M HN 0.667 nan 8.290 nan 0.000 0.552 103 T N -1.057 113.602 114.554 0.175 0.000 2.864 103 T HA 0.751 5.094 4.350 -0.013 0.000 0.299 103 T C -0.815 173.951 174.700 0.111 0.000 1.166 103 T CA -0.802 61.357 62.100 0.097 0.000 1.007 103 T CB 2.350 71.263 68.868 0.074 0.000 1.219 103 T HN 0.094 nan 8.240 nan 0.000 0.506 104 I N 0.838 121.421 120.570 0.020 0.000 2.644 104 I HA 0.507 4.669 4.170 -0.013 0.000 0.291 104 I C -1.268 174.843 176.117 -0.009 0.000 1.180 104 I CA -0.743 60.560 61.300 0.005 0.000 1.040 104 I CB 2.285 40.212 38.000 -0.122 0.000 1.255 104 I HN 0.718 nan 8.210 nan 0.000 0.422 105 D N 4.583 124.986 120.400 0.005 0.000 2.579 105 D HA 0.290 4.922 4.640 -0.013 0.000 0.257 105 D C -0.664 175.623 176.300 -0.022 0.000 1.176 105 D CA -0.664 53.331 54.000 -0.009 0.000 0.914 105 D CB 2.309 43.114 40.800 0.007 0.000 1.431 105 D HN 0.420 nan 8.370 nan 0.000 0.454 106 K N -0.158 120.223 120.400 -0.031 0.000 3.078 106 K HA -0.156 4.156 4.320 -0.013 0.000 0.261 106 K C -0.324 176.229 176.600 -0.078 0.000 0.947 106 K CA 0.098 56.360 56.287 -0.041 0.000 0.702 106 K CB -1.349 31.140 32.500 -0.017 0.000 1.318 106 K HN 0.150 nan 8.250 nan 0.000 0.473 107 V N 1.029 120.867 119.914 -0.127 0.000 2.530 107 V HA 0.216 4.328 4.120 -0.013 0.000 0.282 107 V C 0.443 176.335 176.094 -0.336 0.000 1.048 107 V CA 0.001 62.155 62.300 -0.245 0.000 0.997 107 V CB 1.399 33.037 31.823 -0.309 0.000 0.987 107 V HN 0.237 nan 8.190 nan 0.000 0.477 108 K N 4.617 124.786 120.400 -0.385 0.000 2.535 108 K HA 0.488 4.800 4.320 -0.013 0.000 0.250 108 K C -1.669 174.759 176.600 -0.286 0.000 0.948 108 K CA -0.530 55.574 56.287 -0.305 0.000 0.796 108 K CB 1.406 33.841 32.500 -0.110 0.000 1.216 108 K HN 0.487 nan 8.250 nan 0.000 0.432 109 F N 3.735 123.722 119.950 0.062 0.000 2.410 109 F HA 0.421 4.939 4.527 -0.014 0.000 0.349 109 F C 1.432 177.272 175.800 0.067 0.000 1.117 109 F CA -0.604 57.441 58.000 0.075 0.000 1.104 109 F CB 1.448 40.499 39.000 0.084 0.000 1.122 109 F HN 0.468 nan 8.300 nan 0.000 0.483 110 R N 2.434 123.079 120.500 0.241 0.000 2.191 110 R HA 0.403 4.735 4.340 -0.013 0.000 0.196 110 R C -0.255 176.127 176.300 0.137 0.000 0.991 110 R CA 0.414 56.605 56.100 0.151 0.000 1.075 110 R CB 0.670 31.032 30.300 0.103 0.000 1.040 110 R HN 0.485 nan 8.270 nan 0.000 0.526 111 I N 2.442 123.101 120.570 0.149 0.000 2.619 111 I HA 0.313 4.475 4.170 -0.013 0.000 0.292 111 I C -2.459 173.737 176.117 0.131 0.000 1.100 111 I CA -2.617 58.754 61.300 0.118 0.000 1.043 111 I CB 2.519 40.574 38.000 0.091 0.000 1.239 111 I HN -0.144 nan 8.210 nan 0.000 0.420 112 P HA 0.156 nan 4.420 nan 0.000 0.271 112 P C -0.672 176.712 177.300 0.141 0.000 1.216 112 P CA -0.146 63.032 63.100 0.131 0.000 0.776 112 P CB 1.415 33.191 31.700 0.126 0.000 0.881 113 V N 3.707 123.732 119.914 0.186 0.000 2.439 113 V HA 0.449 4.561 4.120 -0.013 0.000 0.282 113 V C 0.929 177.165 176.094 0.236 0.000 1.039 113 V CA 0.108 62.524 62.300 0.193 0.000 0.913 113 V CB 1.220 33.185 31.823 0.238 0.000 0.983 113 V HN 0.897 nan 8.190 nan 0.000 0.460 114 T N 3.386 118.024 114.554 0.140 0.000 2.865 114 T HA 0.625 4.967 4.350 -0.013 0.000 0.294 114 T C -3.123 171.573 174.700 -0.006 0.000 1.119 114 T CA -2.542 59.611 62.100 0.089 0.000 1.007 114 T CB 2.130 71.029 68.868 0.052 0.000 1.225 114 T HN 0.316 nan 8.240 nan 0.000 0.515 115 P HA 0.316 nan 4.420 nan 0.000 0.264 115 P C 1.100 178.373 177.300 -0.046 0.000 1.183 115 P CA 1.648 64.678 63.100 -0.117 0.000 0.763 115 P CB 0.177 31.786 31.700 -0.152 0.000 0.807 116 G N 1.690 110.475 108.800 -0.025 0.000 2.232 116 G HA2 -0.170 3.783 3.960 -0.013 0.000 0.226 116 G HA3 -0.170 3.783 3.960 -0.013 0.000 0.226 116 G C -0.046 174.838 174.900 -0.027 0.000 0.996 116 G CA -0.353 44.735 45.100 -0.021 0.000 0.626 116 G HN 0.497 nan 8.290 nan 0.000 0.509 117 D N 0.281 120.663 120.400 -0.031 0.000 2.304 117 D HA 0.501 5.134 4.640 -0.013 0.000 0.247 117 D C 0.620 176.882 176.300 -0.064 0.000 1.089 117 D CA -0.151 53.824 54.000 -0.042 0.000 0.910 117 D CB 0.950 41.732 40.800 -0.030 0.000 1.199 117 D HN 0.381 nan 8.370 nan 0.000 0.426 118 R N 2.393 122.843 120.500 -0.084 0.000 2.239 118 R HA 0.276 4.608 4.340 -0.013 0.000 0.332 118 R C -1.025 175.199 176.300 -0.128 0.000 0.988 118 R CA -0.790 55.242 56.100 -0.113 0.000 0.859 118 R CB 0.213 30.390 30.300 -0.205 0.000 1.148 118 R HN 0.183 nan 8.270 nan 0.000 0.482 119 L N 4.349 125.480 121.223 -0.154 0.000 2.334 119 L HA 0.236 4.568 4.340 -0.013 0.000 0.286 119 L C -0.273 176.365 176.870 -0.387 0.000 1.108 119 L CA 0.374 55.069 54.840 -0.242 0.000 0.875 119 L CB 0.766 42.640 42.059 -0.307 0.000 1.246 119 L HN 0.606 nan 8.230 nan 0.000 0.439 120 E N 4.094 124.168 120.200 -0.209 0.000 2.194 120 E HA 0.142 4.485 4.350 -0.013 0.000 0.284 120 E C -1.273 175.314 176.600 -0.022 0.000 1.035 120 E CA -0.389 55.940 56.400 -0.119 0.000 0.836 120 E CB 0.509 30.240 29.700 0.051 0.000 1.070 120 E HN 0.530 nan 8.360 nan 0.000 0.401 121 Y N 2.859 123.241 120.300 0.137 0.000 2.326 121 Y HA 0.218 4.760 4.550 -0.013 0.000 0.337 121 Y C 0.294 176.234 175.900 0.067 0.000 1.023 121 Y CA -0.723 57.452 58.100 0.125 0.000 1.143 121 Y CB 1.014 39.507 38.460 0.055 0.000 1.183 121 Y HN 0.420 nan 8.280 nan 0.000 0.485 122 H N 5.120 124.317 119.070 0.212 0.000 2.792 122 H HA 0.298 4.846 4.556 -0.013 0.000 0.298 122 H C -1.108 174.294 175.328 0.123 0.000 1.042 122 H CA -0.567 55.562 56.048 0.135 0.000 1.300 122 H CB 1.141 30.962 29.762 0.098 0.000 1.431 122 H HN 0.385 nan 8.280 nan 0.000 0.496 123 L N 3.125 124.453 121.223 0.173 0.000 2.346 123 L HA 0.378 4.710 4.340 -0.013 0.000 0.276 123 L C 0.368 177.315 176.870 0.128 0.000 1.006 123 L CA -0.548 54.375 54.840 0.138 0.000 0.817 123 L CB 2.058 44.175 42.059 0.096 0.000 1.272 123 L HN 0.572 nan 8.230 nan 0.000 0.421 124 E N 1.960 122.237 120.200 0.129 0.000 2.256 124 E HA 0.385 4.727 4.350 -0.013 0.000 0.267 124 E C -1.002 175.683 176.600 0.142 0.000 0.892 124 E CA -0.877 55.599 56.400 0.127 0.000 0.775 124 E CB 3.177 32.945 29.700 0.113 0.000 1.207 124 E HN 0.155 nan 8.360 nan 0.000 0.420 125 V N 3.908 123.920 119.914 0.163 0.000 2.387 125 V HA 0.019 4.132 4.120 -0.013 0.000 0.260 125 V C 1.448 177.628 176.094 0.143 0.000 1.054 125 V CA 0.251 62.674 62.300 0.204 0.000 0.967 125 V CB -0.117 31.868 31.823 0.269 0.000 1.036 125 V HN 0.634 nan 8.190 nan 0.000 0.481 126 L N 3.527 124.824 121.223 0.123 0.000 2.240 126 L HA 0.208 4.540 4.340 -0.013 0.000 0.211 126 L C 1.020 177.912 176.870 0.036 0.000 1.106 126 L CA 0.961 55.846 54.840 0.074 0.000 0.793 126 L CB -0.049 42.052 42.059 0.069 0.000 0.927 126 L HN 0.611 nan 8.230 nan 0.000 0.446 127 K N -0.462 119.959 120.400 0.034 0.000 2.622 127 K HA 0.291 4.604 4.320 -0.013 0.000 0.273 127 K C -1.762 174.754 176.600 -0.141 0.000 0.957 127 K CA -0.666 55.579 56.287 -0.070 0.000 0.861 127 K CB 1.419 33.876 32.500 -0.072 0.000 1.405 127 K HN 0.146 nan 8.250 nan 0.000 0.406 128 H N 0.858 119.686 119.070 -0.404 0.000 3.087 128 H HA 0.509 5.057 4.556 -0.013 0.000 0.348 128 H C -1.850 173.137 175.328 -0.568 0.000 1.092 128 H CA -0.911 54.672 56.048 -0.775 0.000 1.285 128 H CB 1.799 30.562 29.762 -1.665 0.000 1.875 128 H HN 0.344 nan 8.280 nan 0.000 0.512 129 K N 3.707 123.851 120.400 -0.426 0.000 2.668 129 K HA 0.435 4.747 4.320 -0.013 0.000 0.246 129 K C 0.475 176.988 176.600 -0.144 0.000 0.976 129 K CA 0.405 56.532 56.287 -0.268 0.000 0.902 129 K CB 1.253 33.635 32.500 -0.196 0.000 1.172 129 K HN 1.193 nan 8.250 nan 0.000 0.452 130 G N 3.785 112.535 108.800 -0.084 0.000 2.556 130 G HA2 -0.332 3.620 3.960 -0.013 0.000 0.283 130 G HA3 -0.332 3.620 3.960 -0.013 0.000 0.283 130 G C 0.699 175.678 174.900 0.130 0.000 1.177 130 G CA 0.318 45.424 45.100 0.009 0.000 0.978 130 G HN 0.507 nan 8.290 nan 0.000 0.554 131 M N 0.449 120.156 119.600 0.179 0.000 2.595 131 M HA 0.288 4.760 4.480 -0.013 0.000 0.248 131 M C 0.968 177.506 176.300 0.397 0.000 1.119 131 M CA 0.671 56.158 55.300 0.312 0.000 1.079 131 M CB -0.508 32.232 32.600 0.233 0.000 1.472 131 M HN 0.304 nan 8.290 nan 0.000 0.501 132 I N 0.079 120.791 120.570 0.237 0.000 2.315 132 I HA 0.172 4.335 4.170 -0.013 0.000 0.291 132 I C -1.059 175.131 176.117 0.122 0.000 1.006 132 I CA -0.389 61.038 61.300 0.212 0.000 1.265 132 I CB 0.221 38.273 38.000 0.087 0.000 1.387 132 I HN 0.170 nan 8.210 nan 0.000 0.475 133 W N 5.036 126.380 121.300 0.073 0.000 2.785 133 W HA 0.540 5.192 4.660 -0.013 0.000 0.333 133 W C -0.339 176.223 176.519 0.071 0.000 1.062 133 W CA -0.528 56.865 57.345 0.081 0.000 1.233 133 W CB 1.194 30.688 29.460 0.056 0.000 1.413 133 W HN 0.337 nan 8.180 nan 0.000 0.489 134 Q N 2.463 122.412 119.800 0.248 0.000 2.327 134 Q HA 0.554 4.887 4.340 -0.013 0.000 0.270 134 Q C -0.437 175.675 176.000 0.187 0.000 1.022 134 Q CA -0.810 55.100 55.803 0.177 0.000 0.773 134 Q CB 2.273 31.072 28.738 0.102 0.000 1.251 134 Q HN 0.431 nan 8.270 nan 0.000 0.457 135 V N -0.902 119.118 119.914 0.177 0.000 3.019 135 V HA 1.059 5.171 4.120 -0.013 0.000 0.317 135 V C -0.113 176.055 176.094 0.123 0.000 1.094 135 V CA -0.649 61.746 62.300 0.157 0.000 1.000 135 V CB 1.899 33.811 31.823 0.148 0.000 1.060 135 V HN 0.699 nan 8.190 nan 0.000 0.443 136 G N -0.653 108.215 108.800 0.112 0.000 2.718 136 G HA2 0.906 4.859 3.960 -0.013 0.000 0.295 136 G HA3 0.906 4.859 3.960 -0.013 0.000 0.295 136 G C -0.474 174.488 174.900 0.104 0.000 1.421 136 G CA -0.054 45.104 45.100 0.097 0.000 0.902 136 G HN 1.773 nan 8.290 nan 0.000 0.501 137 G N -1.014 107.846 108.800 0.101 0.000 2.356 137 G HA2 0.779 4.731 3.960 -0.013 0.000 0.281 137 G HA3 0.779 4.731 3.960 -0.013 0.000 0.281 137 G C -0.531 174.439 174.900 0.117 0.000 1.246 137 G CA 0.850 46.022 45.100 0.121 0.000 0.889 137 G HN 1.747 nan 8.290 nan 0.000 0.486 138 T N -2.524 112.120 114.554 0.151 0.000 2.865 138 T HA 0.859 5.201 4.350 -0.013 0.000 0.294 138 T C -0.469 174.361 174.700 0.218 0.000 1.119 138 T CA 0.105 62.286 62.100 0.135 0.000 1.007 138 T CB 1.802 70.702 68.868 0.053 0.000 1.225 138 T HN 2.118 nan 8.240 nan 0.000 0.515 139 A N 1.221 124.166 122.820 0.208 0.000 2.318 139 A HA 0.730 5.043 4.320 -0.013 0.000 0.317 139 A C -0.397 177.273 177.584 0.142 0.000 1.159 139 A CA -0.751 51.438 52.037 0.253 0.000 0.799 139 A CB 0.923 20.110 19.000 0.313 0.000 1.194 139 A HN 0.798 nan 8.150 nan 0.000 0.479 140 Q N 0.521 120.385 119.800 0.106 0.000 2.399 140 Q HA 0.711 5.043 4.340 -0.013 0.000 0.276 140 Q C -1.431 174.576 176.000 0.013 0.000 1.098 140 Q CA -0.958 54.868 55.803 0.039 0.000 0.827 140 Q CB 2.966 31.692 28.738 -0.020 0.000 1.386 140 Q HN 0.464 nan 8.270 nan 0.000 0.443 141 V N 1.882 121.796 119.914 0.002 0.000 2.488 141 V HA 0.124 4.236 4.120 -0.013 0.000 0.293 141 V C -0.768 175.314 176.094 -0.020 0.000 1.027 141 V CA -0.511 61.778 62.300 -0.017 0.000 0.862 141 V CB 1.482 33.304 31.823 -0.002 0.000 1.008 141 V HN 0.960 nan 8.190 nan 0.000 0.428 142 D N 4.500 124.878 120.400 -0.036 0.000 2.697 142 D HA -0.148 4.484 4.640 -0.013 0.000 0.238 142 D C 1.324 177.610 176.300 -0.024 0.000 1.152 142 D CA 2.067 56.048 54.000 -0.033 0.000 0.666 142 D CB -0.964 39.819 40.800 -0.028 0.000 1.037 142 D HN 1.541 nan 8.370 nan 0.000 0.423 143 G N -0.127 108.658 108.800 -0.025 0.000 2.284 143 G HA2 -0.390 3.562 3.960 -0.013 0.000 0.261 143 G HA3 -0.390 3.562 3.960 -0.013 0.000 0.261 143 G C 0.488 175.367 174.900 -0.035 0.000 0.997 143 G CA 0.782 45.863 45.100 -0.032 0.000 0.621 143 G HN 0.623 nan 8.290 nan 0.000 0.534 144 K N 0.446 120.834 120.400 -0.020 0.000 2.143 144 K HA 0.540 4.852 4.320 -0.013 0.000 0.272 144 K C 0.221 176.820 176.600 -0.003 0.000 1.001 144 K CA -0.672 55.610 56.287 -0.008 0.000 0.915 144 K CB 2.311 34.814 32.500 0.006 0.000 1.047 144 K HN 0.017 nan 8.250 nan 0.000 0.458 145 V N 3.945 123.860 119.914 0.002 0.000 2.455 145 V HA -0.018 4.094 4.120 -0.013 0.000 0.273 145 V C 1.108 177.236 176.094 0.058 0.000 1.045 145 V CA -0.023 62.288 62.300 0.018 0.000 0.976 145 V CB 0.997 32.827 31.823 0.011 0.000 0.993 145 V HN 0.741 nan 8.190 nan 0.000 0.475 146 V N 2.107 122.075 119.914 0.090 0.000 3.661 146 V HA 0.803 4.916 4.120 -0.013 0.000 0.271 146 V C 0.511 176.724 176.094 0.199 0.000 1.315 146 V CA 0.688 63.069 62.300 0.134 0.000 1.072 146 V CB 0.108 32.013 31.823 0.136 0.000 0.830 146 V HN 0.997 nan 8.190 nan 0.000 0.443 147 A N 0.148 123.073 122.820 0.175 0.000 2.599 147 A HA 0.753 5.065 4.320 -0.013 0.000 0.294 147 A C -1.214 176.432 177.584 0.103 0.000 1.055 147 A CA -0.676 51.470 52.037 0.181 0.000 0.683 147 A CB 1.165 20.364 19.000 0.332 0.000 1.278 147 A HN 0.483 nan 8.150 nan 0.000 0.412 148 E N 0.054 120.270 120.200 0.026 0.000 2.343 148 E HA 0.803 5.145 4.350 -0.013 0.000 0.270 148 E C -0.501 176.087 176.600 -0.019 0.000 0.895 148 E CA -0.862 55.549 56.400 0.019 0.000 0.767 148 E CB 2.462 32.163 29.700 0.003 0.000 1.248 148 E HN 1.641 nan 8.360 nan 0.000 0.440 149 A N 1.788 124.621 122.820 0.020 0.000 2.597 149 A HA 0.498 4.810 4.320 -0.013 0.000 0.292 149 A C -1.685 175.931 177.584 0.053 0.000 1.057 149 A CA -0.909 51.137 52.037 0.015 0.000 0.674 149 A CB 1.524 20.540 19.000 0.027 0.000 1.278 149 A HN 0.581 nan 8.150 nan 0.000 0.416 150 E N 0.441 120.673 120.200 0.054 0.000 2.272 150 E HA 0.679 5.021 4.350 -0.013 0.000 0.269 150 E C -1.557 175.109 176.600 0.109 0.000 0.877 150 E CA -0.637 55.809 56.400 0.078 0.000 0.755 150 E CB 2.380 32.115 29.700 0.058 0.000 1.192 150 E HN 0.541 nan 8.360 nan 0.000 0.422 151 L N 0.928 122.238 121.223 0.145 0.000 2.393 151 L HA 0.579 4.911 4.340 -0.013 0.000 0.260 151 L C -0.568 176.412 176.870 0.184 0.000 1.002 151 L CA -0.990 53.975 54.840 0.208 0.000 0.818 151 L CB 2.098 44.335 42.059 0.297 0.000 1.369 151 L HN 0.297 nan 8.230 nan 0.000 0.412 152 K N 1.557 122.078 120.400 0.202 0.000 2.358 152 K HA 0.858 5.171 4.320 -0.013 0.000 0.260 152 K C -1.216 175.506 176.600 0.204 0.000 0.956 152 K CA -0.332 56.064 56.287 0.181 0.000 0.834 152 K CB 1.837 34.423 32.500 0.143 0.000 1.102 152 K HN 0.827 nan 8.250 nan 0.000 0.431 153 A N 4.340 127.276 122.820 0.193 0.000 2.322 153 A HA 0.724 5.036 4.320 -0.013 0.000 0.327 153 A C -1.069 176.634 177.584 0.198 0.000 1.134 153 A CA -0.959 51.171 52.037 0.155 0.000 0.831 153 A CB 1.387 20.416 19.000 0.048 0.000 1.288 153 A HN 0.832 nan 8.150 nan 0.000 0.472 154 M N 1.722 121.425 119.600 0.172 0.000 2.327 154 M HA 0.575 5.047 4.480 -0.013 0.000 0.298 154 M C -2.053 174.324 176.300 0.127 0.000 1.065 154 M CA -0.463 54.952 55.300 0.191 0.000 0.916 154 M CB 1.132 33.859 32.600 0.212 0.000 1.630 154 M HN 0.578 nan 8.290 nan 0.000 0.442 155 I N 4.634 125.295 120.570 0.151 0.000 2.297 155 I HA 0.508 4.670 4.170 -0.013 0.000 0.291 155 I C 0.050 176.231 176.117 0.106 0.000 1.033 155 I CA -0.270 61.093 61.300 0.104 0.000 1.253 155 I CB 1.141 39.265 38.000 0.206 0.000 1.396 155 I HN 0.830 nan 8.210 nan 0.000 0.476 156 A N 6.217 129.044 122.820 0.012 0.000 2.344 156 A HA 0.670 4.983 4.320 -0.013 0.000 0.307 156 A C -0.307 177.273 177.584 -0.006 0.000 1.151 156 A CA -0.701 51.366 52.037 0.051 0.000 0.842 156 A CB 1.047 20.137 19.000 0.150 0.000 1.350 156 A HN 0.522 nan 8.150 nan 0.000 0.459 157 E N -0.152 120.067 120.200 0.031 0.000 2.390 157 E HA 0.158 4.500 4.350 -0.013 0.000 0.261 157 E C 0.471 177.064 176.600 -0.011 0.000 1.076 157 E CA -0.120 56.279 56.400 -0.002 0.000 0.905 157 E CB 1.120 30.831 29.700 0.020 0.000 0.984 157 E HN 0.645 nan 8.360 nan 0.000 0.427 158 R N 0.886 121.358 120.500 -0.046 0.000 2.282 158 R HA -0.028 4.304 4.340 -0.013 0.000 0.195 158 R C -0.327 175.964 176.300 -0.014 0.000 0.909 158 R CA 0.127 56.200 56.100 -0.044 0.000 1.039 158 R CB 0.370 30.612 30.300 -0.096 0.000 1.015 158 R HN 0.523 nan 8.270 nan 0.000 0.513 159 E N 0.000 120.190 120.200 -0.016 0.000 2.725 159 E HA 0.000 4.342 4.350 -0.013 0.000 0.291 159 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 159 E CB 0.000 29.704 29.700 0.007 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440