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 3gdv_1_C DATA FIRST_RESID 42 DATA SEQUENCE ETPASYNLAV RRAAPAVVNV YNRGLNXXXX XQLEIRTLGS GVIMDQRGYI DATA SEQUENCE ITNKHVINDA DQIIVALQDG RVFEALLVGS DSLTDLAVLK INATGGLPTI DATA SEQUENCE PINARRVPHI GDVVLAIGNP YNLGQTITQG IISATGRIGX NPTGRQNFLQ DATA SEQUENCE TDASINPGNX GGALVNSLGE LMGINTLSFD KXXXXETPEG IGFAIPFQLA DATA SEQUENCE TKIMDKLIRD GRVIRGYIGI GGREIAPXXX XXXXXXQLQG IVVNEVSPDG DATA SEQUENCE PAANAGIQVN DLIISVDNKP AISALETMAQ VAEIRPGSVI PVVVMRDDKQ DATA SEQUENCE LTLQVTIQEY PAT 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 42 E HA 0.000 nan 4.350 nan 0.000 0.291 42 E C 0.000 176.589 176.600 -0.018 0.000 1.382 42 E CA 0.000 56.391 56.400 -0.014 0.000 0.976 42 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 43 T N 1.965 116.506 114.554 -0.023 0.000 2.797 43 T HA 0.644 4.993 4.350 -0.002 0.000 0.279 43 T C -1.756 172.921 174.700 -0.038 0.000 0.991 43 T CA -1.387 60.696 62.100 -0.028 0.000 0.979 43 T CB 1.192 70.042 68.868 -0.030 0.000 0.943 43 T HN 0.230 nan 8.240 nan 0.000 0.444 44 P HA 0.329 nan 4.420 nan 0.000 0.267 44 P C -0.090 177.162 177.300 -0.079 0.000 1.200 44 P CA -0.476 62.595 63.100 -0.049 0.000 0.772 44 P CB 0.197 31.872 31.700 -0.041 0.000 0.855 45 A N 1.881 124.643 122.820 -0.097 0.000 2.511 45 A HA 0.423 4.742 4.320 -0.002 0.000 0.242 45 A C 0.506 177.951 177.584 -0.232 0.000 1.069 45 A CA 0.342 52.279 52.037 -0.166 0.000 0.763 45 A CB -0.305 18.603 19.000 -0.153 0.000 1.001 45 A HN 0.637 nan 8.150 nan 0.000 0.498 46 S N 0.839 116.320 115.700 -0.364 0.000 2.543 46 S HA 0.553 5.022 4.470 -0.002 0.000 0.274 46 S C -0.952 173.346 174.600 -0.503 0.000 1.149 46 S CA -0.508 57.486 58.200 -0.344 0.000 0.866 46 S CB 0.597 63.710 63.200 -0.145 0.000 1.111 46 S HN 0.559 nan 8.310 nan 0.000 0.457 47 Y N 2.752 123.052 120.300 0.000 0.000 2.636 47 Y HA 0.379 4.928 4.550 -0.002 0.000 0.260 47 Y C 2.029 177.928 175.900 -0.002 0.000 1.177 47 Y CA -0.406 57.694 58.100 -0.001 0.000 1.209 47 Y CB 0.055 38.514 38.460 -0.001 0.000 1.166 47 Y HN 0.743 nan 8.280 nan 0.000 0.531 48 N N 0.940 119.683 118.700 0.071 0.000 2.137 48 N HA -0.220 4.519 4.740 -0.002 0.000 0.190 48 N C 1.892 177.430 175.510 0.046 0.000 1.017 48 N CA 1.133 54.212 53.050 0.050 0.000 0.859 48 N CB 0.016 38.513 38.487 0.017 0.000 1.002 48 N HN 0.436 nan 8.380 nan 0.000 0.428 49 L N 1.568 122.815 121.223 0.041 0.000 1.990 49 L HA -0.156 4.182 4.340 -0.002 0.000 0.213 49 L C 2.472 179.366 176.870 0.041 0.000 1.072 49 L CA 2.196 57.056 54.840 0.034 0.000 0.755 49 L CB -0.935 41.142 42.059 0.030 0.000 0.889 49 L HN 0.200 nan 8.230 nan 0.000 0.432 50 A N -1.382 121.476 122.820 0.064 0.000 1.940 50 A HA -0.164 4.155 4.320 -0.002 0.000 0.219 50 A C 2.260 179.864 177.584 0.033 0.000 1.176 50 A CA 2.005 54.069 52.037 0.046 0.000 0.631 50 A CB -1.123 17.911 19.000 0.057 0.000 0.814 50 A HN 0.349 nan 8.150 nan 0.000 0.446 51 V N 0.070 120.013 119.914 0.047 0.000 2.261 51 V HA -0.278 3.840 4.120 -0.002 0.000 0.246 51 V C 2.613 178.721 176.094 0.024 0.000 1.047 51 V CA 2.278 64.599 62.300 0.035 0.000 1.015 51 V CB -0.798 31.052 31.823 0.045 0.000 0.642 51 V HN 0.542 nan 8.190 nan 0.000 0.446 52 R N -0.449 120.066 120.500 0.024 0.000 2.152 52 R HA -0.093 4.246 4.340 -0.002 0.000 0.232 52 R C 2.474 178.782 176.300 0.012 0.000 1.117 52 R CA 1.152 57.262 56.100 0.017 0.000 0.981 52 R CB -0.273 30.036 30.300 0.015 0.000 0.870 52 R HN 0.492 nan 8.270 nan 0.000 0.451 53 R N -0.381 120.125 120.500 0.010 0.000 2.100 53 R HA 0.050 4.389 4.340 -0.002 0.000 0.220 53 R C 1.941 178.240 176.300 -0.002 0.000 1.091 53 R CA 1.260 57.362 56.100 0.003 0.000 0.986 53 R CB 0.109 30.408 30.300 -0.000 0.000 0.888 53 R HN 0.149 nan 8.270 nan 0.000 0.444 54 A N 0.120 122.939 122.820 -0.002 0.000 1.984 54 A HA 0.294 4.613 4.320 -0.002 0.000 0.203 54 A C 2.105 179.689 177.584 -0.001 0.000 1.292 54 A CA 0.532 52.565 52.037 -0.008 0.000 0.782 54 A CB -0.216 18.774 19.000 -0.017 0.000 0.924 54 A HN 0.251 nan 8.150 nan 0.000 0.475 55 A N 1.010 123.833 122.820 0.005 0.000 1.948 55 A HA -0.074 4.245 4.320 -0.002 0.000 0.220 55 A C -0.001 177.591 177.584 0.013 0.000 1.177 55 A CA 2.145 54.187 52.037 0.009 0.000 0.636 55 A CB -1.736 17.273 19.000 0.015 0.000 0.815 55 A HN 0.419 nan 8.150 nan 0.000 0.449 56 P HA -0.098 nan 4.420 nan 0.000 0.219 56 P C 1.219 178.531 177.300 0.020 0.000 1.146 56 P CA 1.730 64.842 63.100 0.020 0.000 0.808 56 P CB -0.050 31.660 31.700 0.018 0.000 0.779 57 A N -1.389 121.437 122.820 0.011 0.000 2.251 57 A HA 0.152 4.471 4.320 -0.002 0.000 0.209 57 A C 0.647 178.235 177.584 0.007 0.000 1.187 57 A CA 0.231 52.273 52.037 0.008 0.000 0.823 57 A CB -0.363 18.637 19.000 0.000 0.000 0.846 57 A HN 0.010 nan 8.150 nan 0.000 0.486 58 V N 1.569 121.488 119.914 0.009 0.000 2.370 58 V HA 0.429 4.548 4.120 -0.002 0.000 0.279 58 V C 0.175 176.276 176.094 0.012 0.000 1.029 58 V CA -0.526 61.777 62.300 0.005 0.000 0.870 58 V CB 1.035 32.857 31.823 -0.001 0.000 0.984 58 V HN 0.331 nan 8.190 nan 0.000 0.451 59 V N 2.405 122.324 119.914 0.008 0.000 2.881 59 V HA 0.704 4.823 4.120 -0.002 0.000 0.316 59 V C -0.233 175.853 176.094 -0.012 0.000 1.070 59 V CA -1.018 61.295 62.300 0.022 0.000 0.976 59 V CB 2.078 33.925 31.823 0.041 0.000 1.038 59 V HN 0.723 nan 8.190 nan 0.000 0.446 60 N N 1.674 120.374 118.700 0.001 0.000 2.444 60 N HA 0.535 5.274 4.740 -0.002 0.000 0.271 60 N C -0.687 174.717 175.510 -0.177 0.000 1.069 60 N CA -0.203 52.774 53.050 -0.121 0.000 0.965 60 N CB 1.499 39.960 38.487 -0.043 0.000 1.092 60 N HN 0.662 nan 8.380 nan 0.000 0.476 61 V N 3.469 123.182 119.914 -0.334 0.000 2.417 61 V HA 0.360 4.479 4.120 -0.002 0.000 0.291 61 V C -0.941 174.919 176.094 -0.391 0.000 1.024 61 V CA -0.632 61.537 62.300 -0.217 0.000 0.861 61 V CB 0.276 32.025 31.823 -0.124 0.000 0.985 61 V HN 0.488 nan 8.190 nan 0.000 0.436 62 Y N 3.186 123.492 120.300 0.010 0.000 2.341 62 Y HA 0.461 5.010 4.550 -0.001 0.000 0.338 62 Y C 0.351 176.256 175.900 0.008 0.000 0.965 62 Y CA -0.801 57.305 58.100 0.009 0.000 1.108 62 Y CB 1.472 39.941 38.460 0.013 0.000 1.180 62 Y HN 0.578 nan 8.280 nan 0.000 0.458 63 N N 4.607 123.383 118.700 0.127 0.000 2.457 63 N HA 0.307 5.046 4.740 -0.002 0.000 0.250 63 N C -1.079 174.482 175.510 0.085 0.000 0.982 63 N CA -0.700 52.398 53.050 0.081 0.000 0.941 63 N CB 0.546 39.057 38.487 0.040 0.000 1.120 63 N HN 0.809 nan 8.380 nan 0.000 0.505 64 R N 1.563 122.106 120.500 0.072 0.000 2.778 64 R HA 0.874 5.213 4.340 -0.002 0.000 0.277 64 R C -0.101 176.222 176.300 0.038 0.000 0.977 64 R CA -1.231 54.901 56.100 0.055 0.000 0.950 64 R CB 1.495 31.822 30.300 0.046 0.000 1.165 64 R HN 0.414 nan 8.270 nan 0.000 0.474 65 G N -0.298 108.521 108.800 0.032 0.000 2.690 65 G HA2 0.565 4.524 3.960 -0.002 0.000 0.291 65 G HA3 0.565 4.524 3.960 -0.002 0.000 0.291 65 G C -1.551 173.361 174.900 0.020 0.000 1.403 65 G CA -0.712 44.403 45.100 0.024 0.000 0.864 65 G HN 0.596 nan 8.290 nan 0.000 0.480 66 L N 0.002 121.235 121.223 0.016 0.000 2.268 66 L HA 0.797 5.136 4.340 -0.002 0.000 0.289 66 L C 0.847 177.724 176.870 0.012 0.000 1.064 66 L CA -0.107 54.740 54.840 0.013 0.000 0.824 66 L CB -0.744 41.321 42.059 0.010 0.000 1.202 66 L HN 1.321 nan 8.230 nan 0.000 0.433 74 L N 2.940 124.165 121.223 0.004 0.000 2.477 74 L HA 0.171 4.510 4.340 -0.002 0.000 0.272 74 L C -0.029 176.845 176.870 0.007 0.000 1.157 74 L CA 0.485 55.329 54.840 0.007 0.000 0.889 74 L CB 0.005 42.066 42.059 0.004 0.000 1.158 74 L HN 0.446 nan 8.230 nan 0.000 0.473 75 E N 3.767 123.976 120.200 0.015 0.000 2.256 75 E HA 0.533 4.882 4.350 -0.002 0.000 0.267 75 E C -0.754 175.867 176.600 0.034 0.000 0.892 75 E CA -0.962 55.450 56.400 0.019 0.000 0.775 75 E CB 2.018 31.730 29.700 0.020 0.000 1.207 75 E HN 0.389 nan 8.360 nan 0.000 0.420 76 I N 3.426 124.023 120.570 0.045 0.000 2.581 76 I HA 0.003 4.172 4.170 -0.002 0.000 0.285 76 I C 1.553 177.712 176.117 0.069 0.000 1.129 76 I CA 0.091 61.438 61.300 0.078 0.000 1.397 76 I CB 0.310 38.381 38.000 0.119 0.000 1.399 76 I HN 0.694 nan 8.210 nan 0.000 0.537 77 R N 3.420 123.958 120.500 0.063 0.000 2.206 77 R HA 0.247 4.586 4.340 -0.002 0.000 0.198 77 R C -0.045 176.286 176.300 0.051 0.000 0.986 77 R CA 0.328 56.459 56.100 0.051 0.000 1.029 77 R CB 0.283 30.608 30.300 0.041 0.000 0.966 77 R HN 0.504 nan 8.270 nan 0.000 0.487 78 T N 1.146 115.733 114.554 0.055 0.000 2.853 78 T HA 0.530 4.879 4.350 -0.002 0.000 0.311 78 T C -1.601 173.114 174.700 0.023 0.000 1.307 78 T CA -0.874 61.249 62.100 0.038 0.000 1.019 78 T CB 2.132 71.019 68.868 0.030 0.000 1.264 78 T HN 0.224 nan 8.240 nan 0.000 0.497 79 L N -1.114 120.092 121.223 -0.029 0.000 2.465 79 L HA 1.087 5.426 4.340 -0.002 0.000 0.257 79 L C -0.094 176.675 176.870 -0.168 0.000 0.988 79 L CA -0.487 54.270 54.840 -0.138 0.000 0.827 79 L CB 1.626 43.582 42.059 -0.171 0.000 1.397 79 L HN 0.945 nan 8.230 nan 0.000 0.410 80 G N -0.208 108.448 108.800 -0.241 0.000 2.677 80 G HA2 0.762 4.720 3.960 -0.002 0.000 0.283 80 G HA3 0.762 4.720 3.960 -0.002 0.000 0.283 80 G C -1.498 173.280 174.900 -0.203 0.000 1.221 80 G CA -0.152 44.834 45.100 -0.189 0.000 0.851 80 G HN 0.793 nan 8.290 nan 0.000 0.504 81 S N -1.979 113.636 115.700 -0.142 0.000 2.704 81 S HA 0.933 5.402 4.470 -0.002 0.000 0.296 81 S C -0.231 174.322 174.600 -0.078 0.000 1.138 81 S CA -0.075 58.060 58.200 -0.108 0.000 0.875 81 S CB 1.858 65.013 63.200 -0.076 0.000 1.151 81 S HN 1.660 nan 8.310 nan 0.000 0.500 82 G N -0.332 108.438 108.800 -0.049 0.000 2.660 82 G HA2 0.609 4.568 3.960 -0.002 0.000 0.290 82 G HA3 0.609 4.568 3.960 -0.002 0.000 0.290 82 G C -2.061 172.832 174.900 -0.012 0.000 1.432 82 G CA -0.517 44.566 45.100 -0.029 0.000 0.807 82 G HN 0.647 nan 8.290 nan 0.000 0.485 83 V N 0.755 120.668 119.914 -0.002 0.000 2.588 83 V HA 0.434 4.553 4.120 -0.002 0.000 0.304 83 V C -0.117 175.981 176.094 0.007 0.000 1.042 83 V CA -0.614 61.688 62.300 0.003 0.000 0.877 83 V CB 1.701 33.529 31.823 0.008 0.000 0.996 83 V HN 0.656 nan 8.190 nan 0.000 0.425 84 I N 5.558 126.129 120.570 0.003 0.000 2.363 84 I HA 0.145 4.314 4.170 -0.002 0.000 0.292 84 I C 1.124 177.248 176.117 0.012 0.000 1.075 84 I CA -0.057 61.244 61.300 0.001 0.000 1.333 84 I CB 1.107 39.098 38.000 -0.016 0.000 1.415 84 I HN 0.615 nan 8.210 nan 0.000 0.502 85 M N 3.838 123.457 119.600 0.032 0.000 2.325 85 M HA 0.095 4.574 4.480 -0.002 0.000 0.265 85 M C 0.293 176.616 176.300 0.038 0.000 1.094 85 M CA 1.010 56.332 55.300 0.036 0.000 1.161 85 M CB -0.997 31.633 32.600 0.049 0.000 1.358 85 M HN 0.649 nan 8.290 nan 0.000 0.446 86 D N -2.315 118.118 120.400 0.056 0.000 2.579 86 D HA 0.229 4.867 4.640 -0.002 0.000 0.257 86 D C 0.301 176.618 176.300 0.029 0.000 1.176 86 D CA -0.561 53.469 54.000 0.051 0.000 0.914 86 D CB 0.940 41.788 40.800 0.080 0.000 1.431 86 D HN -0.203 nan 8.370 nan 0.000 0.454 87 Q N -0.152 119.658 119.800 0.017 0.000 2.226 87 Q HA -0.034 4.305 4.340 -0.002 0.000 0.204 87 Q C 1.574 177.552 176.000 -0.038 0.000 0.975 87 Q CA 1.679 57.476 55.803 -0.010 0.000 0.866 87 Q CB -0.003 28.733 28.738 -0.003 0.000 0.915 87 Q HN 0.510 nan 8.270 nan 0.000 0.440 88 R N -1.220 119.271 120.500 -0.014 0.000 2.293 88 R HA 0.006 4.345 4.340 -0.002 0.000 0.219 88 R C 0.973 177.126 176.300 -0.245 0.000 1.091 88 R CA 0.747 56.799 56.100 -0.081 0.000 1.004 88 R CB -0.116 30.200 30.300 0.026 0.000 0.865 88 R HN 0.417 nan 8.270 nan 0.000 0.469 89 G N -0.475 108.206 108.800 -0.197 0.000 2.131 89 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.223 89 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.223 89 G C -0.360 174.362 174.900 -0.296 0.000 0.990 89 G CA -0.557 44.380 45.100 -0.272 0.000 0.671 89 G HN 0.304 nan 8.290 nan 0.000 0.521 90 Y N -0.118 120.142 120.300 -0.066 0.000 2.377 90 Y HA 0.598 5.147 4.550 -0.001 0.000 0.330 90 Y C 1.221 177.093 175.900 -0.046 0.000 1.108 90 Y CA -0.307 57.763 58.100 -0.050 0.000 1.308 90 Y CB 0.721 39.161 38.460 -0.034 0.000 1.216 90 Y HN 0.149 nan 8.280 nan 0.000 0.518 91 I N 4.816 125.451 120.570 0.109 0.000 2.474 91 I HA 0.357 4.526 4.170 -0.002 0.000 0.294 91 I C -0.520 175.627 176.117 0.050 0.000 1.005 91 I CA -0.692 60.637 61.300 0.049 0.000 1.113 91 I CB 1.754 39.757 38.000 0.006 0.000 1.289 91 I HN 0.442 nan 8.210 nan 0.000 0.436 92 I N 4.162 124.751 120.570 0.032 0.000 2.428 92 I HA 0.462 4.631 4.170 -0.002 0.000 0.296 92 I C 0.198 176.316 176.117 0.002 0.000 0.985 92 I CA 0.006 61.318 61.300 0.019 0.000 1.260 92 I CB 1.924 39.938 38.000 0.022 0.000 1.389 92 I HN 0.565 nan 8.210 nan 0.000 0.484 93 T N 3.754 118.302 114.554 -0.010 0.000 2.731 93 T HA 0.315 4.664 4.350 -0.002 0.000 0.300 93 T C -0.982 173.688 174.700 -0.050 0.000 1.283 93 T CA -0.739 61.338 62.100 -0.038 0.000 1.005 93 T CB 1.278 70.112 68.868 -0.056 0.000 1.420 93 T HN 0.630 nan 8.240 nan 0.000 0.503 94 N N 1.210 119.846 118.700 -0.107 0.000 2.530 94 N HA 0.281 5.020 4.740 -0.002 0.000 0.277 94 N C 1.068 176.489 175.510 -0.147 0.000 1.168 94 N CA -0.490 52.481 53.050 -0.132 0.000 0.979 94 N CB 1.047 39.362 38.487 -0.288 0.000 1.141 94 N HN 0.557 nan 8.380 nan 0.000 0.459 95 K N 1.238 121.605 120.400 -0.054 0.000 2.097 95 K HA -0.191 4.128 4.320 -0.002 0.000 0.206 95 K C 1.711 178.302 176.600 -0.016 0.000 1.049 95 K CA 1.155 57.430 56.287 -0.020 0.000 0.933 95 K CB -0.037 32.478 32.500 0.025 0.000 0.717 95 K HN 0.714 nan 8.250 nan 0.000 0.442 96 H N -0.937 118.139 119.070 0.010 0.000 2.546 96 H HA -0.002 4.553 4.556 -0.002 0.000 0.277 96 H C 1.544 176.872 175.328 0.000 0.000 1.004 96 H CA 0.748 56.800 56.048 0.006 0.000 1.231 96 H CB 0.048 29.815 29.762 0.008 0.000 1.382 96 H HN 0.038 nan 8.280 nan 0.000 0.580 97 V N 1.892 121.575 119.914 -0.385 0.000 2.488 97 V HA -0.156 3.963 4.120 -0.002 0.000 0.246 97 V C 2.140 178.181 176.094 -0.088 0.000 1.046 97 V CA 1.553 63.710 62.300 -0.237 0.000 1.053 97 V CB -0.224 31.426 31.823 -0.289 0.000 0.679 97 V HN 0.518 nan 8.190 nan 0.000 0.458 98 I N -2.995 117.535 120.570 -0.068 0.000 3.976 98 I HA 0.346 4.515 4.170 -0.002 0.000 0.337 98 I C 0.493 176.612 176.117 0.002 0.000 1.359 98 I CA -0.656 60.630 61.300 -0.022 0.000 1.098 98 I CB -0.772 37.216 38.000 -0.019 0.000 1.027 98 I HN -0.037 nan 8.210 nan 0.000 0.394 99 N N 2.834 121.541 118.700 0.012 0.000 2.407 99 N HA -0.062 4.677 4.740 -0.002 0.000 0.250 99 N C 0.027 175.553 175.510 0.026 0.000 1.236 99 N CA 0.830 53.895 53.050 0.026 0.000 0.879 99 N CB 0.070 38.582 38.487 0.043 0.000 1.088 99 N HN 0.222 nan 8.380 nan 0.000 0.450 100 D N -0.873 119.541 120.400 0.023 0.000 2.701 100 D HA -0.196 4.443 4.640 -0.002 0.000 0.235 100 D C -0.595 175.719 176.300 0.024 0.000 1.155 100 D CA 0.723 54.737 54.000 0.022 0.000 0.649 100 D CB -1.135 39.678 40.800 0.023 0.000 1.050 100 D HN 0.562 nan 8.370 nan 0.000 0.425 101 A N 0.277 123.112 122.820 0.024 0.000 2.301 101 A HA 0.347 4.666 4.320 -0.002 0.000 0.298 101 A C 1.142 178.741 177.584 0.026 0.000 1.185 101 A CA -0.508 51.545 52.037 0.027 0.000 0.830 101 A CB 0.829 19.847 19.000 0.029 0.000 1.112 101 A HN -0.045 nan 8.150 nan 0.000 0.508 102 D N 0.372 120.788 120.400 0.026 0.000 2.194 102 D HA -0.009 4.630 4.640 -0.002 0.000 0.204 102 D C 0.581 176.896 176.300 0.025 0.000 0.964 102 D CA 1.334 55.348 54.000 0.023 0.000 0.846 102 D CB 0.406 41.218 40.800 0.020 0.000 0.962 102 D HN 0.723 nan 8.370 nan 0.000 0.490 103 Q N 0.207 120.026 119.800 0.031 0.000 2.309 103 Q HA 0.431 4.770 4.340 -0.002 0.000 0.273 103 Q C -1.743 174.287 176.000 0.050 0.000 1.040 103 Q CA -0.450 55.374 55.803 0.036 0.000 0.834 103 Q CB 1.921 30.677 28.738 0.030 0.000 1.345 103 Q HN -0.059 nan 8.270 nan 0.000 0.414 104 I N 4.718 125.321 120.570 0.055 0.000 2.355 104 I HA 0.371 4.540 4.170 -0.002 0.000 0.288 104 I C -0.471 175.702 176.117 0.094 0.000 0.999 104 I CA -0.820 60.523 61.300 0.071 0.000 1.163 104 I CB 1.238 39.269 38.000 0.052 0.000 1.316 104 I HN 0.490 nan 8.210 nan 0.000 0.454 105 I N 7.141 127.794 120.570 0.138 0.000 2.359 105 I HA 0.390 4.559 4.170 -0.002 0.000 0.294 105 I C -0.014 176.243 176.117 0.233 0.000 0.987 105 I CA -0.739 60.660 61.300 0.165 0.000 1.225 105 I CB 1.754 39.831 38.000 0.128 0.000 1.366 105 I HN 0.149 nan 8.210 nan 0.000 0.466 106 V N 5.456 125.498 119.914 0.213 0.000 2.409 106 V HA 0.694 4.813 4.120 -0.002 0.000 0.291 106 V C 0.178 176.424 176.094 0.253 0.000 1.020 106 V CA -0.640 61.788 62.300 0.214 0.000 0.848 106 V CB 1.682 33.600 31.823 0.159 0.000 0.990 106 V HN 0.880 nan 8.190 nan 0.000 0.430 107 A N 5.694 128.661 122.820 0.245 0.000 2.318 107 A HA 0.887 5.206 4.320 -0.002 0.000 0.317 107 A C -0.962 176.721 177.584 0.165 0.000 1.159 107 A CA -0.445 51.714 52.037 0.204 0.000 0.799 107 A CB 0.934 20.070 19.000 0.228 0.000 1.194 107 A HN 0.653 nan 8.150 nan 0.000 0.479 108 L N 1.069 122.386 121.223 0.157 0.000 2.416 108 L HA 0.341 4.680 4.340 -0.002 0.000 0.262 108 L C 1.512 178.434 176.870 0.087 0.000 1.093 108 L CA -0.024 54.892 54.840 0.126 0.000 0.801 108 L CB 0.634 42.789 42.059 0.159 0.000 1.191 108 L HN 0.724 nan 8.230 nan 0.000 0.459 109 Q N 0.532 120.373 119.800 0.068 0.000 2.297 109 Q HA -0.115 4.224 4.340 -0.002 0.000 0.204 109 Q C 0.863 176.889 176.000 0.043 0.000 0.962 109 Q CA 0.881 56.715 55.803 0.051 0.000 0.879 109 Q CB -0.316 28.446 28.738 0.041 0.000 0.947 109 Q HN 0.793 nan 8.270 nan 0.000 0.462 110 D N -1.347 119.082 120.400 0.048 0.000 2.340 110 D HA 0.095 4.734 4.640 -0.002 0.000 0.220 110 D C 1.185 177.501 176.300 0.026 0.000 1.039 110 D CA 0.818 54.841 54.000 0.037 0.000 0.866 110 D CB 0.136 40.962 40.800 0.043 0.000 0.913 110 D HN 0.222 nan 8.370 nan 0.000 0.523 111 G N -0.011 108.805 108.800 0.026 0.000 2.284 111 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.216 111 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.216 111 G C 0.409 175.291 174.900 -0.029 0.000 1.009 111 G CA -0.242 44.859 45.100 0.001 0.000 0.625 111 G HN 0.416 nan 8.290 nan 0.000 0.501 112 R N 0.150 120.632 120.500 -0.030 0.000 2.679 112 R HA 0.466 4.805 4.340 -0.002 0.000 0.268 112 R C -0.422 175.770 176.300 -0.180 0.000 1.044 112 R CA 0.485 56.493 56.100 -0.152 0.000 1.105 112 R CB 1.082 31.317 30.300 -0.109 0.000 0.989 112 R HN 0.165 nan 8.270 nan 0.000 0.447 113 V N 4.071 123.738 119.914 -0.412 0.000 2.623 113 V HA 0.432 4.551 4.120 -0.002 0.000 0.304 113 V C -0.925 174.893 176.094 -0.459 0.000 1.054 113 V CA -0.665 61.485 62.300 -0.249 0.000 0.882 113 V CB 1.410 33.151 31.823 -0.137 0.000 1.002 113 V HN 0.519 nan 8.190 nan 0.000 0.424 114 F N 1.188 121.147 119.950 0.014 0.000 2.598 114 F HA 0.579 5.106 4.527 -0.001 0.000 0.327 114 F C 0.335 176.142 175.800 0.012 0.000 1.057 114 F CA -0.897 57.107 58.000 0.006 0.000 0.957 114 F CB 1.567 40.566 39.000 -0.001 0.000 1.278 114 F HN 0.431 nan 8.300 nan 0.000 0.484 115 E N 1.104 121.428 120.200 0.206 0.000 2.174 115 E HA 0.636 4.985 4.350 -0.002 0.000 0.282 115 E C -1.112 175.558 176.600 0.116 0.000 0.992 115 E CA -0.660 55.815 56.400 0.125 0.000 0.803 115 E CB 1.243 30.988 29.700 0.075 0.000 1.090 115 E HN 0.718 nan 8.360 nan 0.000 0.396 116 A N 4.804 127.675 122.820 0.086 0.000 2.304 116 A HA 0.488 4.807 4.320 -0.002 0.000 0.301 116 A C -0.590 177.011 177.584 0.029 0.000 1.132 116 A CA -0.602 51.462 52.037 0.045 0.000 0.819 116 A CB 0.516 19.540 19.000 0.041 0.000 1.094 116 A HN 0.685 nan 8.150 nan 0.000 0.492 117 L N 1.704 122.932 121.223 0.009 0.000 2.307 117 L HA 0.356 4.695 4.340 -0.002 0.000 0.282 117 L C -0.291 176.594 176.870 0.024 0.000 1.051 117 L CA -0.784 54.064 54.840 0.014 0.000 0.804 117 L CB 1.316 43.377 42.059 0.004 0.000 1.197 117 L HN 0.655 nan 8.230 nan 0.000 0.431 118 L N 3.975 125.215 121.223 0.028 0.000 2.342 118 L HA 0.158 4.497 4.340 -0.002 0.000 0.285 118 L C 0.647 177.543 176.870 0.042 0.000 1.095 118 L CA 0.444 55.303 54.840 0.032 0.000 0.843 118 L CB 1.128 43.202 42.059 0.025 0.000 1.201 118 L HN 0.458 nan 8.230 nan 0.000 0.445 119 V N 4.586 124.539 119.914 0.064 0.000 2.323 119 V HA 0.303 4.422 4.120 -0.002 0.000 0.244 119 V C 1.229 177.347 176.094 0.040 0.000 1.041 119 V CA 1.250 63.598 62.300 0.080 0.000 1.025 119 V CB -0.886 31.025 31.823 0.147 0.000 0.656 119 V HN 0.960 nan 8.190 nan 0.000 0.451 120 G N -0.994 107.822 108.800 0.026 0.000 2.387 120 G HA2 0.528 4.487 3.960 -0.002 0.000 0.294 120 G HA3 0.528 4.487 3.960 -0.002 0.000 0.294 120 G C -1.150 173.751 174.900 0.002 0.000 1.509 120 G CA 0.224 45.328 45.100 0.008 0.000 0.806 120 G HN 0.519 nan 8.290 nan 0.000 0.546 121 S N -0.962 114.736 115.700 -0.004 0.000 2.618 121 S HA 0.810 5.279 4.470 -0.002 0.000 0.277 121 S C -1.919 172.672 174.600 -0.015 0.000 1.138 121 S CA -0.686 57.510 58.200 -0.007 0.000 0.844 121 S CB 2.736 65.936 63.200 0.000 0.000 1.127 121 S HN 0.909 nan 8.310 nan 0.000 0.474 122 D N 0.090 120.480 120.400 -0.018 0.000 2.478 122 D HA 0.418 5.057 4.640 -0.002 0.000 0.240 122 D C 0.804 177.089 176.300 -0.025 0.000 1.364 122 D CA -0.132 53.848 54.000 -0.033 0.000 0.987 122 D CB 1.775 42.544 40.800 -0.052 0.000 1.328 122 D HN 0.494 nan 8.370 nan 0.000 0.584 123 S N 2.882 118.570 115.700 -0.021 0.000 2.489 123 S HA -0.094 4.375 4.470 -0.002 0.000 0.228 123 S C 1.741 176.329 174.600 -0.019 0.000 0.995 123 S CA 0.124 58.322 58.200 -0.003 0.000 0.934 123 S CB -0.080 63.124 63.200 0.007 0.000 0.771 123 S HN 0.450 nan 8.310 nan 0.000 0.522 124 L N 2.727 123.912 121.223 -0.063 0.000 2.141 124 L HA 0.058 4.397 4.340 -0.002 0.000 0.209 124 L C 2.564 179.384 176.870 -0.084 0.000 1.094 124 L CA 2.112 56.894 54.840 -0.096 0.000 0.763 124 L CB -0.862 41.079 42.059 -0.197 0.000 0.908 124 L HN 0.717 nan 8.230 nan 0.000 0.437 125 T N -5.908 108.602 114.554 -0.073 0.000 3.044 125 T HA 0.140 4.489 4.350 -0.002 0.000 0.260 125 T C 0.695 175.394 174.700 -0.002 0.000 1.019 125 T CA 0.257 62.316 62.100 -0.068 0.000 0.921 125 T CB -0.072 68.745 68.868 -0.085 0.000 1.053 125 T HN 0.191 nan 8.240 nan 0.000 0.533 126 D N 0.488 120.903 120.400 0.025 0.000 2.708 126 D HA -0.139 4.500 4.640 -0.002 0.000 0.236 126 D C -0.585 175.748 176.300 0.055 0.000 1.146 126 D CA 0.466 54.512 54.000 0.077 0.000 0.662 126 D CB -1.764 39.134 40.800 0.164 0.000 1.059 126 D HN 0.616 nan 8.370 nan 0.000 0.428 127 L N -0.700 120.533 121.223 0.016 0.000 2.319 127 L HA 0.921 5.260 4.340 -0.002 0.000 0.267 127 L C 0.305 177.170 176.870 -0.007 0.000 1.011 127 L CA -0.507 54.335 54.840 0.003 0.000 0.818 127 L CB 1.979 44.035 42.059 -0.005 0.000 1.316 127 L HN 0.154 nan 8.230 nan 0.000 0.432 128 A N 1.179 123.994 122.820 -0.010 0.000 2.589 128 A HA 0.760 5.079 4.320 -0.002 0.000 0.296 128 A C -1.679 175.906 177.584 0.002 0.000 1.062 128 A CA -0.452 51.581 52.037 -0.007 0.000 0.686 128 A CB 1.832 20.826 19.000 -0.011 0.000 1.282 128 A HN 0.292 nan 8.150 nan 0.000 0.404 129 V N 2.617 122.539 119.914 0.015 0.000 2.495 129 V HA 0.515 4.634 4.120 -0.002 0.000 0.298 129 V C -0.162 175.973 176.094 0.068 0.000 1.031 129 V CA -0.334 61.993 62.300 0.044 0.000 0.871 129 V CB 1.269 33.117 31.823 0.041 0.000 0.988 129 V HN 0.768 nan 8.190 nan 0.000 0.432 130 L N 3.472 124.738 121.223 0.071 0.000 2.358 130 L HA 0.760 5.099 4.340 -0.002 0.000 0.268 130 L C -0.381 176.524 176.870 0.059 0.000 1.032 130 L CA -0.960 53.911 54.840 0.052 0.000 0.805 130 L CB 1.628 43.698 42.059 0.019 0.000 1.253 130 L HN 0.500 nan 8.230 nan 0.000 0.452 131 K N 2.053 122.442 120.400 -0.019 0.000 2.507 131 K HA 0.646 4.965 4.320 -0.002 0.000 0.251 131 K C -1.314 175.179 176.600 -0.178 0.000 0.943 131 K CA -0.370 55.818 56.287 -0.166 0.000 0.794 131 K CB 1.508 33.887 32.500 -0.201 0.000 1.188 131 K HN 0.565 nan 8.250 nan 0.000 0.428 132 I N 0.034 120.440 120.570 -0.273 0.000 2.646 132 I HA 0.620 4.789 4.170 -0.002 0.000 0.299 132 I C -1.163 174.736 176.117 -0.364 0.000 1.036 132 I CA -1.012 60.098 61.300 -0.316 0.000 1.074 132 I CB 2.434 40.121 38.000 -0.521 0.000 1.258 132 I HN 0.424 nan 8.210 nan 0.000 0.430 133 N N 4.064 122.610 118.700 -0.256 0.000 2.469 133 N HA 0.661 5.400 4.740 -0.002 0.000 0.253 133 N C -0.908 174.534 175.510 -0.114 0.000 0.970 133 N CA -0.349 52.599 53.050 -0.169 0.000 0.940 133 N CB 1.957 40.404 38.487 -0.066 0.000 1.128 133 N HN 0.830 nan 8.380 nan 0.000 0.503 134 A N 0.885 123.614 122.820 -0.152 0.000 2.304 134 A HA 0.419 4.738 4.320 -0.002 0.000 0.314 134 A C 1.292 178.895 177.584 0.030 0.000 1.187 134 A CA -0.663 51.369 52.037 -0.009 0.000 0.810 134 A CB 0.305 19.235 19.000 -0.118 0.000 1.183 134 A HN 0.674 nan 8.150 nan 0.000 0.487 135 T N 1.080 115.684 114.554 0.084 0.000 2.777 135 T HA 0.086 4.435 4.350 -0.002 0.000 0.266 135 T C 1.134 175.859 174.700 0.043 0.000 1.040 135 T CA 1.040 63.169 62.100 0.049 0.000 1.141 135 T CB -0.535 68.363 68.868 0.050 0.000 0.868 135 T HN 1.009 nan 8.240 nan 0.000 0.444 136 G N 0.602 109.442 108.800 0.067 0.000 2.572 136 G HA2 0.508 4.467 3.960 -0.002 0.000 0.261 136 G HA3 0.508 4.467 3.960 -0.002 0.000 0.261 136 G C 0.392 175.315 174.900 0.038 0.000 1.197 136 G CA -0.441 44.691 45.100 0.053 0.000 0.870 136 G HN 0.576 nan 8.290 nan 0.000 0.548 137 G N -1.255 107.561 108.800 0.027 0.000 2.614 137 G HA2 0.423 4.382 3.960 -0.002 0.000 0.239 137 G HA3 0.423 4.382 3.960 -0.002 0.000 0.239 137 G C -0.274 174.635 174.900 0.015 0.000 1.240 137 G CA -0.417 44.690 45.100 0.013 0.000 0.842 137 G HN 0.535 nan 8.290 nan 0.000 0.584 138 L N 2.055 123.274 121.223 -0.006 0.000 2.334 138 L HA 0.358 4.697 4.340 -0.002 0.000 0.276 138 L C -2.002 174.866 176.870 -0.004 0.000 1.014 138 L CA -1.947 52.886 54.840 -0.013 0.000 0.815 138 L CB 2.487 44.510 42.059 -0.060 0.000 1.268 138 L HN 0.339 nan 8.230 nan 0.000 0.428 139 P HA 0.192 nan 4.420 nan 0.000 0.271 139 P C -0.806 176.493 177.300 -0.002 0.000 1.218 139 P CA -0.292 62.811 63.100 0.006 0.000 0.780 139 P CB 0.810 32.518 31.700 0.014 0.000 0.901 140 T N -0.683 113.870 114.554 -0.002 0.000 2.907 140 T HA 0.536 4.885 4.350 -0.002 0.000 0.292 140 T C -0.137 174.559 174.700 -0.008 0.000 1.043 140 T CA -0.954 61.144 62.100 -0.004 0.000 1.003 140 T CB 0.906 69.773 68.868 -0.002 0.000 1.084 140 T HN 0.171 nan 8.240 nan 0.000 0.483 141 I N 2.862 123.426 120.570 -0.010 0.000 2.556 141 I HA 0.332 4.500 4.170 -0.002 0.000 0.284 141 I C -2.331 173.765 176.117 -0.034 0.000 1.114 141 I CA -2.093 59.195 61.300 -0.021 0.000 1.418 141 I CB 0.349 38.338 38.000 -0.020 0.000 1.394 141 I HN 0.482 nan 8.210 nan 0.000 0.552 142 P HA 0.275 nan 4.420 nan 0.000 0.271 142 P C -1.041 176.195 177.300 -0.106 0.000 1.226 142 P CA 0.346 63.410 63.100 -0.061 0.000 0.765 142 P CB 0.248 31.913 31.700 -0.058 0.000 0.835 143 I N 3.008 123.514 120.570 -0.106 0.000 2.534 143 I HA 0.302 4.471 4.170 -0.002 0.000 0.288 143 I C -0.191 175.840 176.117 -0.142 0.000 1.077 143 I CA -0.666 60.535 61.300 -0.165 0.000 1.051 143 I CB 2.203 40.149 38.000 -0.090 0.000 1.234 143 I HN 0.193 nan 8.210 nan 0.000 0.425 144 N N 4.795 123.356 118.700 -0.231 0.000 2.626 144 N HA 0.408 5.147 4.740 -0.002 0.000 0.242 144 N C 0.478 175.975 175.510 -0.021 0.000 1.005 144 N CA -0.312 52.669 53.050 -0.116 0.000 0.905 144 N CB 1.850 40.270 38.487 -0.111 0.000 1.128 144 N HN 0.737 nan 8.380 nan 0.000 0.512 145 A N 3.782 126.659 122.820 0.095 0.000 2.024 145 A HA -0.118 4.201 4.320 -0.002 0.000 0.220 145 A C 1.924 179.622 177.584 0.190 0.000 1.164 145 A CA 1.155 53.329 52.037 0.229 0.000 0.643 145 A CB -0.107 18.975 19.000 0.137 0.000 0.806 145 A HN 0.728 nan 8.150 nan 0.000 0.451 146 R N -1.140 119.425 120.500 0.108 0.000 2.200 146 R HA 0.031 4.370 4.340 -0.002 0.000 0.208 146 R C 0.865 177.220 176.300 0.092 0.000 1.033 146 R CA 0.272 56.420 56.100 0.081 0.000 1.000 146 R CB -0.152 30.176 30.300 0.048 0.000 0.906 146 R HN 0.305 nan 8.270 nan 0.000 0.462 147 R N 1.651 122.213 120.500 0.104 0.000 2.484 147 R HA 0.022 4.360 4.340 -0.002 0.000 0.293 147 R C -0.988 175.379 176.300 0.112 0.000 1.023 147 R CA 0.304 56.449 56.100 0.075 0.000 1.037 147 R CB 0.497 30.798 30.300 0.002 0.000 0.951 147 R HN -0.171 nan 8.270 nan 0.000 0.418 148 V N 9.035 128.937 119.914 -0.019 0.000 2.328 148 V HA 0.345 4.464 4.120 -0.002 0.000 0.278 148 V C -2.007 173.850 176.094 -0.394 0.000 1.021 148 V CA -1.994 60.221 62.300 -0.142 0.000 0.838 148 V CB 1.438 33.171 31.823 -0.151 0.000 0.999 148 V HN 0.836 nan 8.190 nan 0.000 0.447 149 P HA 0.306 nan 4.420 nan 0.000 0.271 149 P C -0.807 176.313 177.300 -0.299 0.000 1.216 149 P CA 0.084 63.075 63.100 -0.180 0.000 0.771 149 P CB 0.274 31.977 31.700 0.006 0.000 0.864 150 H N 0.685 119.782 119.070 0.044 0.000 2.622 150 H HA 0.421 4.976 4.556 -0.002 0.000 0.363 150 H C 0.225 175.568 175.328 0.024 0.000 1.151 150 H CA -1.078 54.989 56.048 0.031 0.000 1.184 150 H CB 1.085 30.862 29.762 0.025 0.000 1.643 150 H HN 0.284 nan 8.280 nan 0.000 0.531 151 I N 2.159 122.822 120.570 0.155 0.000 2.741 151 I HA -0.018 4.150 4.170 -0.002 0.000 0.288 151 I C 1.243 177.402 176.117 0.070 0.000 1.192 151 I CA 1.365 62.715 61.300 0.083 0.000 1.426 151 I CB 0.218 38.255 38.000 0.062 0.000 1.367 151 I HN 1.116 nan 8.210 nan 0.000 0.563 152 G N 4.004 112.831 108.800 0.043 0.000 2.194 152 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.236 152 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.236 152 G C -0.074 174.846 174.900 0.033 0.000 0.987 152 G CA -0.492 44.626 45.100 0.031 0.000 0.635 152 G HN 0.605 nan 8.290 nan 0.000 0.520 153 D N 1.063 121.491 120.400 0.047 0.000 2.458 153 D HA 0.390 5.029 4.640 -0.002 0.000 0.243 153 D C 1.000 177.293 176.300 -0.012 0.000 1.146 153 D CA -0.033 53.987 54.000 0.033 0.000 0.877 153 D CB 1.529 42.354 40.800 0.042 0.000 1.176 153 D HN 0.202 nan 8.370 nan 0.000 0.461 154 V N 3.033 122.926 119.914 -0.035 0.000 2.599 154 V HA 0.148 4.267 4.120 -0.002 0.000 0.300 154 V C 0.659 176.661 176.094 -0.153 0.000 1.034 154 V CA 0.019 62.249 62.300 -0.117 0.000 1.115 154 V CB 0.675 32.395 31.823 -0.171 0.000 0.934 154 V HN 0.382 nan 8.190 nan 0.000 0.485 155 V N 3.921 123.732 119.914 -0.171 0.000 3.040 155 V HA 0.743 4.862 4.120 -0.002 0.000 0.312 155 V C -0.811 175.179 176.094 -0.173 0.000 1.115 155 V CA -1.056 61.158 62.300 -0.144 0.000 0.998 155 V CB 2.199 33.975 31.823 -0.078 0.000 1.042 155 V HN 0.584 nan 8.190 nan 0.000 0.433 156 L N 2.271 123.416 121.223 -0.130 0.000 2.362 156 L HA 0.893 5.232 4.340 -0.002 0.000 0.275 156 L C 0.189 177.024 176.870 -0.058 0.000 0.998 156 L CA -0.853 53.926 54.840 -0.102 0.000 0.820 156 L CB 1.948 43.955 42.059 -0.088 0.000 1.270 156 L HN 0.964 nan 8.230 nan 0.000 0.415 157 A N 4.726 127.519 122.820 -0.045 0.000 2.274 157 A HA 0.808 5.127 4.320 -0.002 0.000 0.309 157 A C -0.516 177.056 177.584 -0.020 0.000 1.226 157 A CA -0.339 51.680 52.037 -0.030 0.000 0.853 157 A CB 0.308 19.290 19.000 -0.031 0.000 1.146 157 A HN 0.670 nan 8.150 nan 0.000 0.518 158 I N 2.741 123.302 120.570 -0.016 0.000 2.410 158 I HA 0.637 4.806 4.170 -0.002 0.000 0.286 158 I C 0.614 176.723 176.117 -0.014 0.000 1.009 158 I CA -0.136 61.158 61.300 -0.010 0.000 1.111 158 I CB 1.878 39.874 38.000 -0.007 0.000 1.262 158 I HN 0.798 nan 8.210 nan 0.000 0.443 159 G N 3.910 112.700 108.800 -0.016 0.000 2.634 159 G HA2 0.223 4.182 3.960 -0.002 0.000 0.309 159 G HA3 0.223 4.182 3.960 -0.002 0.000 0.309 159 G C -1.579 173.304 174.900 -0.028 0.000 1.299 159 G CA -0.446 44.636 45.100 -0.030 0.000 0.798 159 G HN 0.426 nan 8.290 nan 0.000 0.490 160 N N 1.562 120.231 118.700 -0.052 0.000 2.886 160 N HA 0.401 5.140 4.740 -0.002 0.000 0.285 160 N C -2.586 172.893 175.510 -0.052 0.000 1.706 160 N CA -1.707 51.317 53.050 -0.043 0.000 0.904 160 N CB 1.347 39.789 38.487 -0.076 0.000 1.224 160 N HN 0.195 nan 8.380 nan 0.000 0.488 161 P HA 0.017 nan 4.420 nan 0.000 0.267 161 P C -0.445 176.876 177.300 0.035 0.000 1.205 161 P CA 0.376 63.421 63.100 -0.091 0.000 0.765 161 P CB 0.173 31.878 31.700 0.010 0.000 0.828 162 Y N 0.806 121.111 120.300 0.008 0.000 4.324 162 Y HA -0.321 4.228 4.550 -0.002 0.000 0.224 162 Y C 1.273 177.190 175.900 0.029 0.000 1.113 162 Y CA 1.003 59.113 58.100 0.017 0.000 1.887 162 Y CB -2.818 35.652 38.460 0.016 0.000 1.602 162 Y HN 0.480 nan 8.280 nan 0.000 0.654 163 N N -0.428 118.338 118.700 0.109 0.000 2.725 163 N HA -0.232 4.507 4.740 -0.002 0.000 0.249 163 N C 0.376 175.960 175.510 0.124 0.000 1.103 163 N CA 1.280 54.399 53.050 0.115 0.000 0.707 163 N CB -1.148 37.432 38.487 0.156 0.000 1.043 163 N HN 0.709 nan 8.380 nan 0.000 0.553 164 L N -1.191 120.104 121.223 0.120 0.000 2.395 164 L HA 0.229 4.568 4.340 -0.002 0.000 0.218 164 L C 1.508 178.425 176.870 0.077 0.000 1.130 164 L CA 0.728 55.626 54.840 0.097 0.000 0.826 164 L CB -0.478 41.642 42.059 0.101 0.000 0.941 164 L HN 0.544 nan 8.230 nan 0.000 0.451 165 G N -0.238 108.607 108.800 0.075 0.000 2.515 165 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.686 165 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.686 165 G C -0.741 174.187 174.900 0.046 0.000 1.274 165 G CA -0.821 44.317 45.100 0.064 0.000 0.874 165 G HN 0.042 nan 8.290 nan 0.000 0.631 166 Q N 0.138 119.961 119.800 0.039 0.000 2.262 166 Q HA 0.374 4.713 4.340 -0.002 0.000 0.298 166 Q C 0.044 176.060 176.000 0.027 0.000 1.083 166 Q CA 0.954 56.772 55.803 0.026 0.000 0.962 166 Q CB 0.089 28.843 28.738 0.025 0.000 1.104 166 Q HN 0.573 nan 8.270 nan 0.000 0.376 167 T N 5.151 119.719 114.554 0.022 0.000 2.855 167 T HA 0.546 4.895 4.350 -0.002 0.000 0.281 167 T C -0.467 174.243 174.700 0.017 0.000 1.007 167 T CA -0.665 61.450 62.100 0.025 0.000 1.009 167 T CB 0.846 69.735 68.868 0.034 0.000 0.983 167 T HN 0.428 nan 8.240 nan 0.000 0.455 168 I N 3.762 124.344 120.570 0.019 0.000 2.389 168 I HA 0.417 4.586 4.170 -0.002 0.000 0.288 168 I C 0.594 176.719 176.117 0.013 0.000 0.999 168 I CA -0.724 60.584 61.300 0.013 0.000 1.129 168 I CB 1.189 39.203 38.000 0.022 0.000 1.288 168 I HN 0.743 nan 8.210 nan 0.000 0.444 169 T N 2.856 117.409 114.554 -0.002 0.000 2.924 169 T HA 0.570 4.919 4.350 -0.002 0.000 0.291 169 T C -0.519 174.161 174.700 -0.033 0.000 1.045 169 T CA -0.809 61.287 62.100 -0.007 0.000 1.015 169 T CB 3.022 71.886 68.868 -0.006 0.000 1.103 169 T HN 0.552 nan 8.240 nan 0.000 0.496 170 Q N 0.485 120.264 119.800 -0.037 0.000 2.365 170 Q HA 0.679 5.018 4.340 -0.002 0.000 0.269 170 Q C -0.594 175.360 176.000 -0.077 0.000 1.061 170 Q CA -0.575 55.176 55.803 -0.085 0.000 0.816 170 Q CB 1.801 30.486 28.738 -0.089 0.000 1.325 170 Q HN 1.168 nan 8.270 nan 0.000 0.446 171 G N 2.312 111.048 108.800 -0.107 0.000 2.588 171 G HA2 0.553 4.512 3.960 -0.002 0.000 0.281 171 G HA3 0.553 4.512 3.960 -0.002 0.000 0.281 171 G C -1.148 173.697 174.900 -0.092 0.000 1.223 171 G CA -0.200 44.852 45.100 -0.081 0.000 0.871 171 G HN 0.734 nan 8.290 nan 0.000 0.492 172 I N -2.374 118.156 120.570 -0.067 0.000 3.239 172 I HA 0.699 4.868 4.170 -0.002 0.000 0.314 172 I C -0.839 175.253 176.117 -0.041 0.000 1.126 172 I CA -1.544 59.725 61.300 -0.053 0.000 0.973 172 I CB 2.209 40.191 38.000 -0.031 0.000 1.252 172 I HN 0.383 nan 8.210 nan 0.000 0.463 173 I N 2.181 122.740 120.570 -0.019 0.000 2.379 173 I HA 0.125 4.294 4.170 -0.002 0.000 0.290 173 I C 0.847 176.962 176.117 -0.003 0.000 1.063 173 I CA 0.276 61.575 61.300 -0.003 0.000 1.351 173 I CB 1.399 39.413 38.000 0.023 0.000 1.410 173 I HN 0.649 nan 8.210 nan 0.000 0.505 174 S N 4.641 120.329 115.700 -0.019 0.000 2.421 174 S HA 0.309 4.778 4.470 -0.002 0.000 0.224 174 S C 0.557 175.158 174.600 0.002 0.000 1.035 174 S CA 0.449 58.634 58.200 -0.025 0.000 0.953 174 S CB 0.317 63.476 63.200 -0.068 0.000 0.810 174 S HN 0.814 nan 8.310 nan 0.000 0.497 175 A N 0.511 123.347 122.820 0.026 0.000 2.564 175 A HA 0.649 4.968 4.320 -0.002 0.000 0.291 175 A C -0.646 176.986 177.584 0.080 0.000 1.102 175 A CA -0.559 51.510 52.037 0.053 0.000 0.660 175 A CB 0.635 19.671 19.000 0.060 0.000 1.283 175 A HN 0.232 nan 8.150 nan 0.000 0.430 176 T N -2.921 111.680 114.554 0.079 0.000 2.887 176 T HA 0.655 5.004 4.350 -0.002 0.000 0.292 176 T C 0.867 175.612 174.700 0.075 0.000 1.087 176 T CA 0.220 62.370 62.100 0.082 0.000 1.009 176 T CB 1.169 70.071 68.868 0.056 0.000 1.203 176 T HN 2.638 nan 8.240 nan 0.000 0.518 177 G N 1.314 110.150 108.800 0.060 0.000 2.283 177 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.280 177 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.280 177 G C 0.129 175.057 174.900 0.046 0.000 1.029 177 G CA -0.162 44.956 45.100 0.030 0.000 0.840 177 G HN 0.779 nan 8.290 nan 0.000 0.505 178 R N -0.039 120.525 120.500 0.106 0.000 2.316 178 R HA 0.356 4.695 4.340 -0.002 0.000 0.314 178 R C 1.223 177.566 176.300 0.072 0.000 1.069 178 R CA -0.554 55.615 56.100 0.116 0.000 0.959 178 R CB 0.378 30.816 30.300 0.230 0.000 0.987 178 R HN 0.694 nan 8.270 nan 0.000 0.446 179 I N -0.382 120.198 120.570 0.017 0.000 2.696 179 I HA 0.317 4.486 4.170 -0.002 0.000 0.284 179 I C 1.019 177.140 176.117 0.007 0.000 1.129 179 I CA 0.294 61.590 61.300 -0.008 0.000 1.410 179 I CB 0.212 38.203 38.000 -0.015 0.000 1.399 179 I HN 0.767 nan 8.210 nan 0.000 0.579 183 P HA -0.053 nan 4.420 nan 0.000 0.228 183 P C 1.245 178.548 177.300 0.005 0.000 1.151 183 P CA 1.109 64.213 63.100 0.007 0.000 0.770 183 P CB 0.158 31.866 31.700 0.014 0.000 0.786 184 T N -3.918 110.637 114.554 0.001 0.000 2.803 184 T HA -0.082 4.267 4.350 -0.002 0.000 0.269 184 T C 1.770 176.458 174.700 -0.020 0.000 1.052 184 T CA 1.209 63.310 62.100 0.001 0.000 1.136 184 T CB -1.522 67.338 68.868 -0.014 0.000 0.864 184 T HN 0.244 nan 8.240 nan 0.000 0.467 185 G N 1.553 110.327 108.800 -0.044 0.000 2.179 185 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.257 185 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.257 185 G C 0.735 175.578 174.900 -0.095 0.000 1.010 185 G CA 0.384 45.447 45.100 -0.062 0.000 0.736 185 G HN 0.604 nan 8.290 nan 0.000 0.513 186 R N -1.110 119.316 120.500 -0.123 0.000 2.509 186 R HA 0.236 4.574 4.340 -0.002 0.000 0.300 186 R C 1.907 178.071 176.300 -0.226 0.000 0.985 186 R CA 0.280 56.290 56.100 -0.150 0.000 1.092 186 R CB 0.362 30.582 30.300 -0.134 0.000 1.237 186 R HN 0.537 nan 8.270 nan 0.000 0.546 187 Q N -0.165 119.432 119.800 -0.338 0.000 2.471 187 Q HA 0.067 4.406 4.340 -0.002 0.000 0.241 187 Q C -0.183 175.411 176.000 -0.676 0.000 0.886 187 Q CA -0.048 55.387 55.803 -0.613 0.000 0.953 187 Q CB 0.469 28.610 28.738 -0.995 0.000 1.108 187 Q HN 0.130 nan 8.270 nan 0.000 0.575 188 N N 0.393 118.799 118.700 -0.489 0.000 2.688 188 N HA -0.191 4.548 4.740 -0.002 0.000 0.258 188 N C -1.423 173.969 175.510 -0.195 0.000 1.016 188 N CA 0.002 52.892 53.050 -0.267 0.000 0.747 188 N CB -0.925 37.455 38.487 -0.178 0.000 0.895 188 N HN 0.045 nan 8.380 nan 0.000 0.543 189 F N 0.510 120.461 119.950 0.002 0.000 2.506 189 F HA 0.245 4.771 4.527 -0.002 0.000 0.351 189 F C 1.393 177.262 175.800 0.115 0.000 1.136 189 F CA -0.237 57.808 58.000 0.076 0.000 1.298 189 F CB 0.438 39.511 39.000 0.122 0.000 1.145 189 F HN 0.053 nan 8.300 nan 0.000 0.593 190 L N 2.387 123.823 121.223 0.355 0.000 2.349 190 L HA 0.288 4.627 4.340 -0.002 0.000 0.275 190 L C 0.029 177.062 176.870 0.271 0.000 1.115 190 L CA -0.414 54.569 54.840 0.238 0.000 0.820 190 L CB 1.021 43.175 42.059 0.157 0.000 1.135 190 L HN 0.589 nan 8.230 nan 0.000 0.445 191 Q N 1.789 121.693 119.800 0.172 0.000 2.245 191 Q HA 0.461 4.800 4.340 -0.002 0.000 0.256 191 Q C -0.877 175.068 176.000 -0.091 0.000 0.942 191 Q CA -0.322 55.476 55.803 -0.009 0.000 0.896 191 Q CB 2.027 30.769 28.738 0.008 0.000 1.272 191 Q HN 0.638 nan 8.270 nan 0.000 0.442 192 T N 0.657 115.092 114.554 -0.200 0.000 2.883 192 T HA 0.239 4.588 4.350 -0.002 0.000 0.301 192 T C -0.929 173.668 174.700 -0.171 0.000 1.158 192 T CA -0.563 61.454 62.100 -0.139 0.000 1.007 192 T CB 1.117 69.930 68.868 -0.092 0.000 1.186 192 T HN 0.780 nan 8.240 nan 0.000 0.499 193 D N 1.194 121.523 120.400 -0.117 0.000 2.462 193 D HA 0.288 4.927 4.640 -0.002 0.000 0.221 193 D C 0.570 176.823 176.300 -0.078 0.000 1.173 193 D CA -0.334 53.604 54.000 -0.104 0.000 0.831 193 D CB -0.075 40.677 40.800 -0.081 0.000 1.001 193 D HN 0.600 nan 8.370 nan 0.000 0.499 194 A N 0.590 123.363 122.820 -0.078 0.000 2.454 194 A HA 0.355 4.674 4.320 -0.002 0.000 0.260 194 A C 0.620 178.172 177.584 -0.053 0.000 1.106 194 A CA -0.316 51.684 52.037 -0.061 0.000 0.780 194 A CB 0.134 19.096 19.000 -0.063 0.000 1.044 194 A HN 0.159 nan 8.150 nan 0.000 0.498 195 S N 2.066 117.746 115.700 -0.033 0.000 2.596 195 S HA 0.177 4.646 4.470 -0.002 0.000 0.298 195 S C 0.090 174.679 174.600 -0.018 0.000 1.255 195 S CA 0.371 58.560 58.200 -0.018 0.000 1.083 195 S CB -0.305 62.898 63.200 0.004 0.000 0.837 195 S HN 0.469 nan 8.310 nan 0.000 0.499 196 I N 4.299 124.855 120.570 -0.023 0.000 2.545 196 I HA 0.497 4.666 4.170 -0.002 0.000 0.292 196 I C 0.096 176.197 176.117 -0.027 0.000 1.040 196 I CA -0.640 60.641 61.300 -0.032 0.000 1.068 196 I CB 1.903 39.874 38.000 -0.049 0.000 1.251 196 I HN 0.569 nan 8.210 nan 0.000 0.424 197 N N 5.362 124.025 118.700 -0.063 0.000 2.647 197 N HA 0.451 5.190 4.740 -0.002 0.000 0.266 197 N C -2.815 172.536 175.510 -0.264 0.000 1.373 197 N CA -1.398 51.570 53.050 -0.136 0.000 0.807 197 N CB 1.943 40.369 38.487 -0.102 0.000 1.513 197 N HN 0.131 nan 8.380 nan 0.000 0.505 198 P HA 0.059 nan 4.420 nan 0.000 0.258 198 P C 0.731 177.802 177.300 -0.381 0.000 1.172 198 P CA 1.136 64.033 63.100 -0.339 0.000 0.762 198 P CB 0.018 31.505 31.700 -0.356 0.000 0.764 199 G N 2.250 110.930 108.800 -0.200 0.000 2.284 199 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.201 199 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.201 199 G C 0.440 175.265 174.900 -0.124 0.000 0.998 199 G CA -0.384 44.615 45.100 -0.169 0.000 0.651 199 G HN 0.532 nan 8.290 nan 0.000 0.489 203 G N 0.252 109.038 108.800 -0.023 0.000 2.588 203 G HA2 0.675 4.634 3.960 -0.002 0.000 0.281 203 G HA3 0.675 4.634 3.960 -0.002 0.000 0.281 203 G C 0.195 175.095 174.900 0.001 0.000 1.236 203 G CA 0.374 45.464 45.100 -0.017 0.000 0.969 203 G HN 1.004 nan 8.290 nan 0.000 0.504 204 A N -0.943 121.876 122.820 -0.002 0.000 2.306 204 A HA 0.624 4.943 4.320 -0.002 0.000 0.314 204 A C -0.776 176.808 177.584 0.000 0.000 1.164 204 A CA -0.449 51.590 52.037 0.004 0.000 0.822 204 A CB 1.292 20.289 19.000 -0.005 0.000 1.130 204 A HN 0.778 nan 8.150 nan 0.000 0.496 205 L N 3.797 125.026 121.223 0.009 0.000 2.294 205 L HA 0.599 4.938 4.340 -0.002 0.000 0.283 205 L C -0.186 176.675 176.870 -0.015 0.000 1.015 205 L CA -0.291 54.548 54.840 -0.001 0.000 0.831 205 L CB 1.313 43.384 42.059 0.020 0.000 1.217 205 L HN 0.720 nan 8.230 nan 0.000 0.420 206 V N 2.405 122.297 119.914 -0.036 0.000 3.019 206 V HA 0.765 4.884 4.120 -0.002 0.000 0.317 206 V C -0.165 175.891 176.094 -0.063 0.000 1.094 206 V CA -0.718 61.549 62.300 -0.054 0.000 1.000 206 V CB 1.771 33.563 31.823 -0.052 0.000 1.060 206 V HN 0.873 nan 8.190 nan 0.000 0.443 207 N N 0.914 119.575 118.700 -0.066 0.000 2.495 207 N HA 0.251 4.989 4.740 -0.002 0.000 0.294 207 N C 1.052 176.533 175.510 -0.048 0.000 1.276 207 N CA -0.006 53.007 53.050 -0.061 0.000 0.973 207 N CB 0.290 38.750 38.487 -0.044 0.000 1.143 207 N HN 0.948 nan 8.380 nan 0.000 0.589 208 S N -1.524 114.162 115.700 -0.023 0.000 2.603 208 S HA 0.031 4.500 4.470 -0.002 0.000 0.229 208 S C 1.122 175.759 174.600 0.062 0.000 0.972 208 S CA 0.174 58.405 58.200 0.052 0.000 0.935 208 S CB -0.804 62.485 63.200 0.148 0.000 0.769 208 S HN 0.521 nan 8.310 nan 0.000 0.536 209 L N 0.395 121.629 121.223 0.018 0.000 2.728 209 L HA 0.425 4.764 4.340 -0.002 0.000 0.238 209 L C 1.768 178.632 176.870 -0.011 0.000 1.143 209 L CA 0.197 55.041 54.840 0.008 0.000 0.937 209 L CB -0.388 41.668 42.059 -0.005 0.000 1.225 209 L HN 0.500 nan 8.230 nan 0.000 0.507 210 G N 0.453 109.243 108.800 -0.016 0.000 2.184 210 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.264 210 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.264 210 G C 0.143 175.007 174.900 -0.061 0.000 0.975 210 G CA -0.020 45.063 45.100 -0.028 0.000 0.642 210 G HN 0.482 nan 8.290 nan 0.000 0.536 211 E N -0.050 120.098 120.200 -0.086 0.000 2.344 211 E HA 0.396 4.745 4.350 -0.002 0.000 0.270 211 E C 0.507 176.993 176.600 -0.190 0.000 1.021 211 E CA -0.750 55.559 56.400 -0.152 0.000 0.887 211 E CB 1.152 30.748 29.700 -0.174 0.000 0.997 211 E HN 0.277 nan 8.360 nan 0.000 0.429 212 L N 4.143 125.221 121.223 -0.241 0.000 2.534 212 L HA -0.082 4.257 4.340 -0.002 0.000 0.271 212 L C 0.575 177.261 176.870 -0.307 0.000 1.178 212 L CA 0.681 55.392 54.840 -0.215 0.000 0.907 212 L CB 0.378 42.335 42.059 -0.171 0.000 1.164 212 L HN 0.720 nan 8.230 nan 0.000 0.482 213 M N 3.492 123.044 119.600 -0.080 0.000 2.545 213 M HA 0.409 4.888 4.480 -0.002 0.000 0.264 213 M C 0.805 177.257 176.300 0.255 0.000 1.155 213 M CA 0.768 56.120 55.300 0.086 0.000 1.162 213 M CB -0.399 32.233 32.600 0.054 0.000 1.330 213 M HN 0.732 nan 8.290 nan 0.000 0.479 214 G N -0.037 108.856 108.800 0.155 0.000 2.349 214 G HA2 0.452 4.410 3.960 -0.002 0.000 0.294 214 G HA3 0.452 4.410 3.960 -0.002 0.000 0.294 214 G C -1.692 173.275 174.900 0.112 0.000 1.380 214 G CA -0.699 44.501 45.100 0.167 0.000 0.811 214 G HN -0.028 nan 8.290 nan 0.000 0.519 215 I N 2.078 122.720 120.570 0.119 0.000 2.328 215 I HA 0.279 4.448 4.170 -0.002 0.000 0.287 215 I C -0.336 175.845 176.117 0.108 0.000 1.012 215 I CA -1.348 60.007 61.300 0.092 0.000 1.195 215 I CB 0.878 38.929 38.000 0.085 0.000 1.350 215 I HN 0.303 nan 8.210 nan 0.000 0.464 216 N N 4.935 123.677 118.700 0.070 0.000 2.440 216 N HA 0.083 4.822 4.740 -0.002 0.000 0.265 216 N C 0.794 176.352 175.510 0.079 0.000 1.239 216 N CA 0.405 53.491 53.050 0.060 0.000 0.909 216 N CB 1.207 39.706 38.487 0.019 0.000 1.066 216 N HN 0.557 nan 8.380 nan 0.000 0.474 217 T N 1.299 115.913 114.554 0.101 0.000 3.057 217 T HA 0.272 4.621 4.350 -0.002 0.000 0.254 217 T C 0.489 175.251 174.700 0.104 0.000 0.965 217 T CA 0.116 62.309 62.100 0.154 0.000 0.978 217 T CB 0.684 69.714 68.868 0.269 0.000 1.169 217 T HN 0.246 nan 8.240 nan 0.000 0.489 218 L N 0.880 122.103 121.223 0.001 0.000 2.409 218 L HA 0.692 5.031 4.340 -0.002 0.000 0.262 218 L C -1.316 175.585 176.870 0.051 0.000 0.992 218 L CA -0.640 54.193 54.840 -0.012 0.000 0.817 218 L CB 2.492 44.456 42.059 -0.157 0.000 1.350 218 L HN 0.046 nan 8.230 nan 0.000 0.411 219 S N 1.669 117.404 115.700 0.058 0.000 2.502 219 S HA 0.470 4.939 4.470 -0.002 0.000 0.304 219 S C -0.928 173.763 174.600 0.151 0.000 1.097 219 S CA -0.465 57.773 58.200 0.063 0.000 1.045 219 S CB 0.856 64.061 63.200 0.008 0.000 1.019 219 S HN 0.370 nan 8.310 nan 0.000 0.481 220 F N 4.071 124.060 119.950 0.065 0.000 2.502 220 F HA 0.272 4.798 4.527 -0.002 0.000 0.371 220 F C 0.850 176.675 175.800 0.041 0.000 1.083 220 F CA 0.386 58.457 58.000 0.119 0.000 1.174 220 F CB 0.635 39.733 39.000 0.164 0.000 1.096 220 F HN 0.650 nan 8.300 nan 0.000 0.545 221 D N 4.625 124.792 120.400 -0.389 0.000 2.454 221 D HA 0.028 4.667 4.640 -0.002 0.000 0.214 221 D C 0.688 176.789 176.300 -0.332 0.000 1.088 221 D CA 0.317 54.166 54.000 -0.252 0.000 0.855 221 D CB 0.320 41.020 40.800 -0.165 0.000 1.025 221 D HN 0.503 nan 8.370 nan 0.000 0.502 228 T N 2.792 117.365 114.554 0.032 0.000 2.770 228 T HA 0.525 4.874 4.350 -0.002 0.000 0.297 228 T C -2.393 172.341 174.700 0.058 0.000 0.997 228 T CA -0.946 61.177 62.100 0.037 0.000 0.949 228 T CB 0.894 69.779 68.868 0.028 0.000 0.941 228 T HN 0.213 nan 8.240 nan 0.000 0.457 229 P HA 0.208 nan 4.420 nan 0.000 0.266 229 P C -0.360 176.988 177.300 0.079 0.000 1.195 229 P CA -0.227 62.952 63.100 0.133 0.000 0.768 229 P CB 0.657 32.531 31.700 0.291 0.000 0.838 230 E N 1.085 121.313 120.200 0.047 0.000 2.199 230 E HA 0.446 4.795 4.350 -0.002 0.000 0.265 230 E C 0.119 176.711 176.600 -0.014 0.000 0.882 230 E CA -0.689 55.721 56.400 0.017 0.000 0.759 230 E CB 0.712 30.419 29.700 0.012 0.000 1.148 230 E HN 0.682 nan 8.360 nan 0.000 0.412 231 G N 4.672 113.455 108.800 -0.029 0.000 2.246 231 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.273 231 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.273 231 G C -0.131 174.695 174.900 -0.124 0.000 1.055 231 G CA 0.385 45.445 45.100 -0.066 0.000 0.851 231 G HN 0.513 nan 8.290 nan 0.000 0.500 232 I N 0.832 121.315 120.570 -0.145 0.000 2.521 232 I HA 0.563 4.732 4.170 -0.002 0.000 0.277 232 I C 0.693 176.557 176.117 -0.422 0.000 1.054 232 I CA -0.315 60.808 61.300 -0.296 0.000 1.117 232 I CB 1.439 39.294 38.000 -0.241 0.000 1.217 232 I HN 0.251 nan 8.210 nan 0.000 0.469 233 G N 4.543 112.991 108.800 -0.587 0.000 2.569 233 G HA2 0.826 4.785 3.960 -0.002 0.000 0.300 233 G HA3 0.826 4.785 3.960 -0.002 0.000 0.300 233 G C -1.467 172.920 174.900 -0.854 0.000 1.269 233 G CA -0.399 44.367 45.100 -0.556 0.000 0.959 233 G HN 0.218 nan 8.290 nan 0.000 0.478 234 F N -0.111 119.730 119.950 -0.182 0.000 2.565 234 F HA 0.768 5.294 4.527 -0.002 0.000 0.313 234 F C 0.411 176.111 175.800 -0.166 0.000 1.091 234 F CA -0.819 57.015 58.000 -0.276 0.000 0.915 234 F CB 2.716 41.242 39.000 -0.791 0.000 1.208 234 F HN 0.694 nan 8.300 nan 0.000 0.453 235 A N 2.782 125.750 122.820 0.247 0.000 2.435 235 A HA 0.810 5.129 4.320 -0.002 0.000 0.304 235 A C -1.113 176.746 177.584 0.458 0.000 1.064 235 A CA -0.730 51.475 52.037 0.280 0.000 0.727 235 A CB 1.116 20.210 19.000 0.157 0.000 1.284 235 A HN 0.601 nan 8.150 nan 0.000 0.415 236 I N 2.252 123.035 120.570 0.355 0.000 2.471 236 I HA 0.216 4.385 4.170 -0.002 0.000 0.286 236 I C -2.220 173.973 176.117 0.127 0.000 1.079 236 I CA -1.891 59.531 61.300 0.204 0.000 1.398 236 I CB 0.493 38.567 38.000 0.123 0.000 1.403 236 I HN 0.300 nan 8.210 nan 0.000 0.530 237 P HA -0.014 nan 4.420 nan 0.000 0.266 237 P C 0.808 178.100 177.300 -0.013 0.000 1.195 237 P CA -0.050 63.062 63.100 0.021 0.000 0.768 237 P CB 0.249 31.896 31.700 -0.088 0.000 0.838 238 F N 2.059 122.009 119.950 -0.001 0.000 2.216 238 F HA -0.221 4.305 4.527 -0.002 0.000 0.300 238 F C 1.636 177.425 175.800 -0.017 0.000 1.085 238 F CA 1.171 59.167 58.000 -0.007 0.000 1.326 238 F CB -1.396 37.598 39.000 -0.009 0.000 1.027 238 F HN 0.180 nan 8.300 nan 0.000 0.497 239 Q N 0.970 120.250 119.800 -0.866 0.000 2.084 239 Q HA -0.118 4.221 4.340 -0.002 0.000 0.202 239 Q C 2.173 178.024 176.000 -0.248 0.000 0.978 239 Q CA 1.841 57.298 55.803 -0.577 0.000 0.844 239 Q CB -0.657 27.701 28.738 -0.634 0.000 0.898 239 Q HN 0.565 nan 8.270 nan 0.000 0.426 240 L N 0.186 121.283 121.223 -0.209 0.000 2.109 240 L HA 0.032 4.371 4.340 -0.002 0.000 0.207 240 L C 2.001 178.823 176.870 -0.079 0.000 1.086 240 L CA 1.833 56.594 54.840 -0.131 0.000 0.760 240 L CB -0.866 41.114 42.059 -0.133 0.000 0.910 240 L HN 0.160 nan 8.230 nan 0.000 0.437 241 A N -1.293 121.501 122.820 -0.043 0.000 1.877 241 A HA -0.194 4.125 4.320 -0.002 0.000 0.216 241 A C 2.269 179.853 177.584 0.000 0.000 1.186 241 A CA 2.322 54.360 52.037 0.001 0.000 0.620 241 A CB -1.224 17.809 19.000 0.055 0.000 0.822 241 A HN 0.493 nan 8.150 nan 0.000 0.443 242 T N -0.404 114.159 114.554 0.014 0.000 2.708 242 T HA -0.139 4.210 4.350 -0.002 0.000 0.266 242 T C 1.999 176.684 174.700 -0.025 0.000 1.037 242 T CA 1.653 63.762 62.100 0.014 0.000 1.146 242 T CB -0.200 68.700 68.868 0.053 0.000 0.865 242 T HN 0.637 nan 8.240 nan 0.000 0.435 243 K N 0.685 121.058 120.400 -0.044 0.000 2.032 243 K HA -0.112 4.207 4.320 -0.002 0.000 0.209 243 K C 2.065 178.630 176.600 -0.057 0.000 1.048 243 K CA 1.330 57.584 56.287 -0.055 0.000 0.927 243 K CB -0.183 32.276 32.500 -0.069 0.000 0.712 243 K HN 0.194 nan 8.250 nan 0.000 0.441 244 I N 1.401 121.936 120.570 -0.057 0.000 2.439 244 I HA -0.220 3.949 4.170 -0.002 0.000 0.251 244 I C 2.447 178.529 176.117 -0.058 0.000 1.139 244 I CA 1.058 62.323 61.300 -0.059 0.000 1.438 244 I CB -0.934 37.032 38.000 -0.057 0.000 1.085 244 I HN 0.443 nan 8.210 nan 0.000 0.427 245 M N 0.850 120.418 119.600 -0.054 0.000 2.067 245 M HA -0.236 4.243 4.480 -0.002 0.000 0.260 245 M C 1.714 177.946 176.300 -0.113 0.000 1.069 245 M CA 1.986 57.243 55.300 -0.070 0.000 1.117 245 M CB -0.207 32.362 32.600 -0.050 0.000 1.334 245 M HN 0.087 nan 8.290 nan 0.000 0.407 246 D N 0.319 120.660 120.400 -0.099 0.000 2.144 246 D HA -0.175 4.464 4.640 -0.002 0.000 0.199 246 D C 1.864 178.100 176.300 -0.106 0.000 0.984 246 D CA 1.258 55.190 54.000 -0.115 0.000 0.834 246 D CB -0.316 40.438 40.800 -0.078 0.000 0.955 246 D HN 0.438 nan 8.370 nan 0.000 0.465 247 K N 0.391 120.742 120.400 -0.082 0.000 2.057 247 K HA -0.029 4.290 4.320 -0.002 0.000 0.206 247 K C 2.278 178.835 176.600 -0.073 0.000 1.050 247 K CA 0.509 56.755 56.287 -0.069 0.000 0.935 247 K CB -0.041 32.424 32.500 -0.058 0.000 0.715 247 K HN 0.051 nan 8.250 nan 0.000 0.439 248 L N 0.698 121.873 121.223 -0.079 0.000 2.017 248 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 248 L C 2.356 179.170 176.870 -0.093 0.000 1.073 248 L CA 1.209 56.007 54.840 -0.071 0.000 0.745 248 L CB -0.379 41.644 42.059 -0.061 0.000 0.894 248 L HN 0.240 nan 8.230 nan 0.000 0.432 249 I N -0.525 119.945 120.570 -0.167 0.000 2.264 249 I HA -0.317 3.852 4.170 -0.002 0.000 0.248 249 I C 2.835 178.864 176.117 -0.147 0.000 1.111 249 I CA 1.252 62.400 61.300 -0.254 0.000 1.382 249 I CB -0.283 37.398 38.000 -0.531 0.000 1.060 249 I HN 0.259 nan 8.210 nan 0.000 0.418 250 R N 0.659 121.091 120.500 -0.114 0.000 2.062 250 R HA -0.114 4.225 4.340 -0.002 0.000 0.226 250 R C 1.125 177.400 176.300 -0.041 0.000 1.125 250 R CA 1.614 57.672 56.100 -0.070 0.000 0.966 250 R CB 0.162 30.425 30.300 -0.062 0.000 0.861 250 R HN 0.275 nan 8.270 nan 0.000 0.433 251 D N -2.094 118.282 120.400 -0.039 0.000 2.433 251 D HA 0.182 4.821 4.640 -0.002 0.000 0.211 251 D C 0.872 177.162 176.300 -0.017 0.000 1.114 251 D CA 0.795 54.781 54.000 -0.023 0.000 0.837 251 D CB 1.381 42.167 40.800 -0.022 0.000 0.984 251 D HN 0.492 nan 8.370 nan 0.000 0.505 252 G N 2.253 111.041 108.800 -0.020 0.000 2.267 252 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.257 252 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.257 252 G C 0.550 175.442 174.900 -0.012 0.000 0.998 252 G CA 0.709 45.804 45.100 -0.009 0.000 0.620 252 G HN 0.545 nan 8.290 nan 0.000 0.529 253 R N -1.717 118.771 120.500 -0.019 0.000 2.747 253 R HA 0.649 4.988 4.340 -0.002 0.000 0.272 253 R C -1.302 174.980 176.300 -0.031 0.000 1.032 253 R CA -0.717 55.370 56.100 -0.022 0.000 0.896 253 R CB 1.006 31.297 30.300 -0.014 0.000 1.253 253 R HN 0.323 nan 8.270 nan 0.000 0.461 254 V N 2.661 122.551 119.914 -0.039 0.000 2.372 254 V HA 0.266 4.384 4.120 -0.002 0.000 0.261 254 V C 0.411 176.483 176.094 -0.036 0.000 1.055 254 V CA -0.367 61.905 62.300 -0.047 0.000 0.930 254 V CB 0.642 32.423 31.823 -0.069 0.000 1.031 254 V HN 0.472 nan 8.190 nan 0.000 0.479 255 I N 6.521 127.078 120.570 -0.023 0.000 2.363 255 I HA 0.331 4.500 4.170 -0.002 0.000 0.292 255 I C 0.628 176.748 176.117 0.005 0.000 1.075 255 I CA 0.100 61.399 61.300 -0.003 0.000 1.333 255 I CB 0.243 38.244 38.000 0.002 0.000 1.415 255 I HN 0.485 nan 8.210 nan 0.000 0.502 256 R N 4.046 124.563 120.500 0.029 0.000 2.514 256 R HA 0.501 4.840 4.340 -0.002 0.000 0.301 256 R C 0.232 176.612 176.300 0.132 0.000 0.962 256 R CA -0.647 55.486 56.100 0.055 0.000 0.882 256 R CB 2.046 32.352 30.300 0.010 0.000 1.143 256 R HN 0.754 nan 8.270 nan 0.000 0.452 257 G N 1.144 110.017 108.800 0.121 0.000 2.636 257 G HA2 0.156 4.115 3.960 -0.002 0.000 0.246 257 G HA3 0.156 4.115 3.960 -0.002 0.000 0.246 257 G C -1.390 173.675 174.900 0.275 0.000 1.216 257 G CA 0.251 45.441 45.100 0.150 0.000 0.854 257 G HN 0.566 nan 8.290 nan 0.000 0.572 258 Y N 0.746 121.087 120.300 0.069 0.000 2.480 258 Y HA 0.396 4.945 4.550 -0.002 0.000 0.329 258 Y C 0.403 176.303 175.900 -0.001 0.000 1.127 258 Y CA -1.159 56.971 58.100 0.051 0.000 1.037 258 Y CB 1.411 39.867 38.460 -0.007 0.000 1.320 258 Y HN 0.493 nan 8.280 nan 0.000 0.446 259 I N 1.421 121.624 120.570 -0.611 0.000 4.403 259 I HA 0.579 4.747 4.170 -0.002 0.000 0.331 259 I C 0.902 176.600 176.117 -0.699 0.000 1.327 259 I CA 0.127 61.131 61.300 -0.493 0.000 1.175 259 I CB 1.051 38.905 38.000 -0.243 0.000 1.165 259 I HN 0.980 nan 8.210 nan 0.000 0.413 260 G N 3.268 111.284 108.800 -1.307 0.000 2.368 260 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.290 260 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.290 260 G C -0.526 174.184 174.900 -0.316 0.000 1.098 260 G CA 0.145 44.765 45.100 -0.799 0.000 1.073 260 G HN 0.468 nan 8.290 nan 0.000 0.511 261 I N -0.178 120.246 120.570 -0.242 0.000 2.656 261 I HA 0.554 4.723 4.170 -0.002 0.000 0.292 261 I C 0.568 176.655 176.117 -0.051 0.000 1.144 261 I CA -0.834 60.397 61.300 -0.116 0.000 1.038 261 I CB 2.435 40.368 38.000 -0.111 0.000 1.244 261 I HN 0.307 nan 8.210 nan 0.000 0.420 262 G N 3.722 112.507 108.800 -0.025 0.000 2.377 262 G HA2 0.663 4.622 3.960 -0.002 0.000 0.316 262 G HA3 0.663 4.622 3.960 -0.002 0.000 0.316 262 G C -0.412 174.483 174.900 -0.008 0.000 1.115 262 G CA -0.392 44.706 45.100 -0.002 0.000 0.952 262 G HN 0.801 nan 8.290 nan 0.000 0.441 263 G N 0.984 109.781 108.800 -0.005 0.000 2.619 263 G HA2 0.716 4.675 3.960 -0.002 0.000 0.296 263 G HA3 0.716 4.675 3.960 -0.002 0.000 0.296 263 G C -1.194 173.704 174.900 -0.004 0.000 1.334 263 G CA -0.956 44.139 45.100 -0.009 0.000 0.934 263 G HN 0.707 nan 8.290 nan 0.000 0.476 264 R N 0.484 120.981 120.500 -0.005 0.000 2.564 264 R HA 0.320 4.659 4.340 -0.002 0.000 0.284 264 R C -0.120 176.176 176.300 -0.006 0.000 1.031 264 R CA -0.614 55.483 56.100 -0.004 0.000 0.904 264 R CB 1.569 31.867 30.300 -0.002 0.000 1.199 264 R HN 0.775 nan 8.270 nan 0.000 0.443 265 E N 5.113 125.309 120.200 -0.006 0.000 2.415 265 E HA 0.086 4.435 4.350 -0.002 0.000 0.262 265 E C 0.269 176.866 176.600 -0.005 0.000 1.038 265 E CA -0.348 56.048 56.400 -0.007 0.000 0.921 265 E CB 0.674 30.369 29.700 -0.007 0.000 0.950 265 E HN 0.515 nan 8.360 nan 0.000 0.438 266 I N -1.209 119.358 120.570 -0.005 0.000 2.970 266 I HA 0.548 4.717 4.170 -0.002 0.000 0.310 266 I C 0.248 176.363 176.117 -0.003 0.000 1.010 266 I CA -1.172 60.126 61.300 -0.004 0.000 1.228 266 I CB 0.991 38.988 38.000 -0.004 0.000 1.433 266 I HN 0.599 nan 8.210 nan 0.000 0.573 267 A N 3.242 126.061 122.820 -0.002 0.000 2.346 267 A HA 0.550 4.868 4.320 -0.002 0.000 0.252 267 A C -1.840 175.743 177.584 -0.002 0.000 1.089 267 A CA -1.111 50.925 52.037 -0.002 0.000 0.797 267 A CB -0.964 18.035 19.000 -0.001 0.000 1.047 267 A HN 0.771 nan 8.150 nan 0.000 0.494 279 L N 3.506 124.726 121.223 -0.005 0.000 2.514 279 L HA 0.061 4.400 4.340 -0.002 0.000 0.280 279 L C 0.404 177.270 176.870 -0.006 0.000 1.223 279 L CA 0.171 55.007 54.840 -0.005 0.000 0.864 279 L CB 0.411 42.466 42.059 -0.006 0.000 1.118 279 L HN 0.599 nan 8.230 nan 0.000 0.494 280 Q N 2.346 122.142 119.800 -0.006 0.000 2.306 280 Q HA 0.705 5.044 4.340 -0.002 0.000 0.241 280 Q C 0.309 176.305 176.000 -0.008 0.000 0.948 280 Q CA -0.038 55.761 55.803 -0.006 0.000 0.886 280 Q CB 1.773 30.508 28.738 -0.006 0.000 1.227 280 Q HN 0.837 nan 8.270 nan 0.000 0.457 281 G N -0.003 108.792 108.800 -0.008 0.000 2.341 281 G HA2 0.215 4.174 3.960 -0.002 0.000 0.293 281 G HA3 0.215 4.174 3.960 -0.002 0.000 0.293 281 G C -1.450 173.444 174.900 -0.010 0.000 1.298 281 G CA -1.060 44.034 45.100 -0.010 0.000 0.868 281 G HN 0.408 nan 8.290 nan 0.000 0.540 282 I N 0.877 121.439 120.570 -0.012 0.000 2.315 282 I HA 0.379 4.548 4.170 -0.002 0.000 0.291 282 I C 0.411 176.520 176.117 -0.013 0.000 1.006 282 I CA -0.901 60.391 61.300 -0.013 0.000 1.265 282 I CB 1.576 39.567 38.000 -0.015 0.000 1.387 282 I HN 0.206 nan 8.210 nan 0.000 0.475 283 V N 7.423 127.330 119.914 -0.011 0.000 2.530 283 V HA 0.096 4.215 4.120 -0.002 0.000 0.282 283 V C 0.380 176.466 176.094 -0.013 0.000 1.048 283 V CA -0.572 61.721 62.300 -0.011 0.000 0.997 283 V CB 1.357 33.175 31.823 -0.008 0.000 0.987 283 V HN 0.387 nan 8.190 nan 0.000 0.477 284 V N 6.196 126.100 119.914 -0.016 0.000 2.427 284 V HA 0.184 4.303 4.120 -0.002 0.000 0.268 284 V C 0.915 177.000 176.094 -0.015 0.000 1.046 284 V CA -0.167 62.122 62.300 -0.020 0.000 0.970 284 V CB 0.736 32.544 31.823 -0.025 0.000 1.001 284 V HN 0.900 nan 8.190 nan 0.000 0.476 285 N N 3.256 121.948 118.700 -0.013 0.000 2.428 285 N HA 0.091 4.830 4.740 -0.002 0.000 0.181 285 N C 0.445 175.950 175.510 -0.009 0.000 1.028 285 N CA 0.537 53.582 53.050 -0.008 0.000 0.877 285 N CB 0.576 39.061 38.487 -0.004 0.000 1.064 285 N HN 0.705 nan 8.380 nan 0.000 0.434 286 E N 0.217 120.411 120.200 -0.011 0.000 2.256 286 E HA 0.530 4.879 4.350 -0.002 0.000 0.267 286 E C -1.072 175.515 176.600 -0.022 0.000 0.892 286 E CA -0.679 55.715 56.400 -0.011 0.000 0.775 286 E CB 3.095 32.794 29.700 -0.002 0.000 1.207 286 E HN -0.251 nan 8.360 nan 0.000 0.420 287 V N 1.847 121.748 119.914 -0.022 0.000 2.357 287 V HA 0.156 4.274 4.120 -0.002 0.000 0.281 287 V C 0.015 176.094 176.094 -0.024 0.000 1.015 287 V CA -0.863 61.416 62.300 -0.034 0.000 0.827 287 V CB 1.295 33.099 31.823 -0.033 0.000 1.018 287 V HN 0.696 nan 8.190 nan 0.000 0.432 288 S N 6.861 122.546 115.700 -0.025 0.000 2.596 288 S HA 0.159 4.628 4.470 -0.002 0.000 0.298 288 S C -2.086 172.515 174.600 0.002 0.000 1.255 288 S CA -0.535 57.669 58.200 0.006 0.000 1.083 288 S CB 0.306 63.538 63.200 0.054 0.000 0.837 288 S HN 0.586 nan 8.310 nan 0.000 0.499 289 P HA 0.145 nan 4.420 nan 0.000 0.263 289 P C 0.140 177.445 177.300 0.008 0.000 1.195 289 P CA 0.364 63.466 63.100 0.002 0.000 0.762 289 P CB 0.221 31.923 31.700 0.002 0.000 0.799 290 D N 0.373 120.775 120.400 0.002 0.000 3.059 290 D HA -0.138 4.501 4.640 -0.002 0.000 0.213 290 D C 0.874 177.184 176.300 0.017 0.000 1.144 290 D CA 1.645 55.649 54.000 0.006 0.000 0.975 290 D CB -1.184 39.620 40.800 0.007 0.000 1.125 290 D HN 0.596 nan 8.370 nan 0.000 0.412 291 G N 0.506 109.316 108.800 0.018 0.000 2.651 291 G HA2 0.307 4.265 3.960 -0.002 0.000 0.260 291 G HA3 0.307 4.265 3.960 -0.002 0.000 0.260 291 G C -1.377 173.508 174.900 -0.025 0.000 1.216 291 G CA -0.464 44.651 45.100 0.025 0.000 0.913 291 G HN -0.060 nan 8.290 nan 0.000 0.535 292 P HA -0.117 nan 4.420 nan 0.000 0.215 292 P C 2.059 179.316 177.300 -0.072 0.000 1.153 292 P CA 2.219 65.283 63.100 -0.059 0.000 0.853 292 P CB 0.121 31.770 31.700 -0.085 0.000 0.788 293 A N -0.045 122.709 122.820 -0.110 0.000 1.873 293 A HA -0.074 4.245 4.320 -0.002 0.000 0.215 293 A C 2.351 179.900 177.584 -0.059 0.000 1.186 293 A CA 2.094 54.077 52.037 -0.090 0.000 0.616 293 A CB -1.625 17.306 19.000 -0.115 0.000 0.823 293 A HN 0.181 nan 8.150 nan 0.000 0.442 294 A N 0.465 123.253 122.820 -0.053 0.000 1.883 294 A HA -0.255 4.064 4.320 -0.002 0.000 0.217 294 A C 1.894 179.462 177.584 -0.026 0.000 1.186 294 A CA 1.828 53.845 52.037 -0.034 0.000 0.624 294 A CB -1.026 17.958 19.000 -0.025 0.000 0.822 294 A HN 0.732 nan 8.150 nan 0.000 0.444 295 N N 0.031 118.716 118.700 -0.024 0.000 2.149 295 N HA -0.104 4.635 4.740 -0.002 0.000 0.188 295 N C 1.651 177.150 175.510 -0.018 0.000 1.019 295 N CA 0.996 54.036 53.050 -0.017 0.000 0.857 295 N CB -0.226 38.253 38.487 -0.013 0.000 0.997 295 N HN 0.514 nan 8.380 nan 0.000 0.426 296 A N 0.200 123.005 122.820 -0.024 0.000 2.238 296 A HA 0.326 4.645 4.320 -0.002 0.000 0.208 296 A C 1.525 179.096 177.584 -0.021 0.000 1.177 296 A CA 0.775 52.798 52.037 -0.023 0.000 0.804 296 A CB -0.170 18.814 19.000 -0.027 0.000 0.823 296 A HN 0.367 nan 8.150 nan 0.000 0.482 297 G N -0.904 107.883 108.800 -0.022 0.000 2.131 297 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.223 297 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.223 297 G C 0.088 174.975 174.900 -0.022 0.000 0.990 297 G CA 0.060 45.148 45.100 -0.020 0.000 0.671 297 G HN 0.421 nan 8.290 nan 0.000 0.521 298 I N 0.578 121.131 120.570 -0.028 0.000 2.696 298 I HA 0.319 4.488 4.170 -0.002 0.000 0.284 298 I C 0.852 176.953 176.117 -0.027 0.000 1.129 298 I CA 0.299 61.581 61.300 -0.029 0.000 1.410 298 I CB 0.848 38.824 38.000 -0.039 0.000 1.399 298 I HN 0.232 nan 8.210 nan 0.000 0.579 299 Q N 3.495 123.281 119.800 -0.023 0.000 2.458 299 Q HA 0.489 4.828 4.340 -0.002 0.000 0.282 299 Q C -1.028 174.960 176.000 -0.019 0.000 1.106 299 Q CA -1.040 54.752 55.803 -0.020 0.000 0.814 299 Q CB 2.611 31.340 28.738 -0.015 0.000 1.425 299 Q HN 0.350 nan 8.270 nan 0.000 0.437 300 V N 2.567 122.471 119.914 -0.017 0.000 2.901 300 V HA -0.095 4.024 4.120 -0.002 0.000 0.307 300 V C 0.539 176.626 176.094 -0.013 0.000 1.084 300 V CA 0.536 62.827 62.300 -0.014 0.000 1.184 300 V CB 0.131 31.947 31.823 -0.011 0.000 0.941 300 V HN 0.876 nan 8.190 nan 0.000 0.493 301 N N 0.496 119.189 118.700 -0.012 0.000 2.948 301 N HA -0.142 4.597 4.740 -0.002 0.000 0.239 301 N C -0.142 175.361 175.510 -0.011 0.000 0.954 301 N CA 1.374 54.418 53.050 -0.010 0.000 0.941 301 N CB -1.073 37.409 38.487 -0.008 0.000 1.101 301 N HN 1.067 nan 8.380 nan 0.000 0.579 302 D N 0.037 120.429 120.400 -0.013 0.000 2.277 302 D HA 0.527 5.166 4.640 -0.002 0.000 0.250 302 D C 0.121 176.412 176.300 -0.014 0.000 1.032 302 D CA -0.603 53.389 54.000 -0.013 0.000 0.947 302 D CB 1.045 41.836 40.800 -0.015 0.000 1.159 302 D HN 0.106 nan 8.370 nan 0.000 0.460 303 L N 0.860 122.075 121.223 -0.013 0.000 2.287 303 L HA 0.432 4.771 4.340 -0.002 0.000 0.287 303 L C -0.760 176.101 176.870 -0.015 0.000 1.022 303 L CA -0.574 54.258 54.840 -0.013 0.000 0.814 303 L CB 0.753 42.806 42.059 -0.011 0.000 1.217 303 L HN 0.428 nan 8.230 nan 0.000 0.420 304 I N 6.596 127.156 120.570 -0.017 0.000 2.396 304 I HA 0.123 4.292 4.170 -0.002 0.000 0.289 304 I C 0.851 176.958 176.117 -0.015 0.000 1.056 304 I CA 0.303 61.592 61.300 -0.018 0.000 1.365 304 I CB 0.873 38.860 38.000 -0.022 0.000 1.407 304 I HN 0.723 nan 8.210 nan 0.000 0.509 305 I N 3.425 123.986 120.570 -0.014 0.000 3.939 305 I HA 0.086 4.255 4.170 -0.002 0.000 0.313 305 I C 0.723 176.833 176.117 -0.012 0.000 1.274 305 I CA 0.537 61.829 61.300 -0.012 0.000 1.301 305 I CB 0.528 38.521 38.000 -0.011 0.000 1.105 305 I HN 0.525 nan 8.210 nan 0.000 0.427 306 S N 0.336 116.028 115.700 -0.014 0.000 2.543 306 S HA 0.605 5.074 4.470 -0.002 0.000 0.271 306 S C -1.244 173.347 174.600 -0.016 0.000 1.148 306 S CA -0.408 57.784 58.200 -0.013 0.000 0.914 306 S CB 1.885 65.078 63.200 -0.012 0.000 1.096 306 S HN -0.151 nan 8.310 nan 0.000 0.471 307 V N 3.947 123.852 119.914 -0.015 0.000 2.525 307 V HA 0.455 4.574 4.120 -0.002 0.000 0.299 307 V C -0.320 175.765 176.094 -0.014 0.000 1.034 307 V CA -0.492 61.798 62.300 -0.017 0.000 0.863 307 V CB 1.435 33.247 31.823 -0.019 0.000 0.999 307 V HN 1.118 nan 8.190 nan 0.000 0.423 308 D N 4.700 125.092 120.400 -0.013 0.000 2.686 308 D HA -0.228 4.411 4.640 -0.002 0.000 0.235 308 D C 0.768 177.062 176.300 -0.009 0.000 1.160 308 D CA 1.326 55.320 54.000 -0.011 0.000 0.645 308 D CB -0.853 39.942 40.800 -0.009 0.000 1.039 308 D HN 0.840 nan 8.370 nan 0.000 0.423 309 N N -0.945 117.749 118.700 -0.010 0.000 2.747 309 N HA -0.229 4.510 4.740 -0.002 0.000 0.249 309 N C -0.704 174.801 175.510 -0.009 0.000 1.107 309 N CA 1.406 54.451 53.050 -0.009 0.000 0.707 309 N CB -0.843 37.639 38.487 -0.007 0.000 1.054 309 N HN 0.638 nan 8.380 nan 0.000 0.555 310 K N -0.063 120.331 120.400 -0.010 0.000 2.422 310 K HA 0.458 4.777 4.320 -0.002 0.000 0.251 310 K C -2.696 173.897 176.600 -0.010 0.000 0.933 310 K CA -1.744 54.537 56.287 -0.010 0.000 0.798 310 K CB 2.259 34.753 32.500 -0.010 0.000 1.238 310 K HN -0.231 nan 8.250 nan 0.000 0.428 311 P HA -0.030 nan 4.420 nan 0.000 0.268 311 P C -1.031 176.262 177.300 -0.011 0.000 1.204 311 P CA -0.110 62.984 63.100 -0.010 0.000 0.768 311 P CB 0.581 32.276 31.700 -0.009 0.000 0.842 312 A N 4.143 126.956 122.820 -0.012 0.000 2.807 312 A HA 0.240 4.559 4.320 -0.002 0.000 0.307 312 A C 1.156 178.733 177.584 -0.011 0.000 1.532 312 A CA -0.328 51.702 52.037 -0.012 0.000 1.215 312 A CB -1.241 17.750 19.000 -0.014 0.000 1.127 312 A HN 0.742 nan 8.150 nan 0.000 0.543 313 I N -0.661 119.902 120.570 -0.011 0.000 2.927 313 I HA 0.267 4.436 4.170 -0.002 0.000 0.268 313 I C 0.649 176.760 176.117 -0.010 0.000 1.153 313 I CA 0.485 61.779 61.300 -0.010 0.000 1.459 313 I CB 0.408 38.402 38.000 -0.009 0.000 1.149 313 I HN 0.399 nan 8.210 nan 0.000 0.443 314 S N 0.312 116.005 115.700 -0.012 0.000 2.614 314 S HA 0.702 5.171 4.470 -0.002 0.000 0.288 314 S C 0.713 175.305 174.600 -0.013 0.000 1.137 314 S CA -0.124 58.068 58.200 -0.012 0.000 0.992 314 S CB 1.811 65.002 63.200 -0.014 0.000 1.026 314 S HN 0.393 nan 8.310 nan 0.000 0.486 315 A N 4.787 127.600 122.820 -0.012 0.000 1.917 315 A HA -0.025 4.294 4.320 -0.002 0.000 0.219 315 A C 1.859 179.435 177.584 -0.013 0.000 1.182 315 A CA 1.556 53.586 52.037 -0.011 0.000 0.633 315 A CB -0.850 18.145 19.000 -0.009 0.000 0.819 315 A HN 0.840 nan 8.150 nan 0.000 0.448 316 L N -1.172 120.040 121.223 -0.017 0.000 2.027 316 L HA -0.186 4.153 4.340 -0.002 0.000 0.206 316 L C 2.707 179.561 176.870 -0.026 0.000 1.074 316 L CA 1.826 56.652 54.840 -0.025 0.000 0.745 316 L CB -0.491 41.549 42.059 -0.032 0.000 0.898 316 L HN 0.597 nan 8.230 nan 0.000 0.433 317 E N -0.400 119.786 120.200 -0.023 0.000 2.110 317 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 317 E C 1.965 178.554 176.600 -0.020 0.000 0.988 317 E CA 1.679 58.064 56.400 -0.024 0.000 0.804 317 E CB 0.146 29.833 29.700 -0.021 0.000 0.745 317 E HN 0.373 nan 8.360 nan 0.000 0.458 318 T N 1.463 116.007 114.554 -0.016 0.000 2.777 318 T HA -0.176 4.172 4.350 -0.002 0.000 0.266 318 T C 1.856 176.550 174.700 -0.009 0.000 1.040 318 T CA 1.543 63.635 62.100 -0.013 0.000 1.141 318 T CB -0.242 68.618 68.868 -0.014 0.000 0.868 318 T HN 0.381 nan 8.240 nan 0.000 0.444 319 M N 1.264 120.860 119.600 -0.007 0.000 2.213 319 M HA 0.003 4.481 4.480 -0.002 0.000 0.263 319 M C 2.290 178.590 176.300 -0.001 0.000 1.062 319 M CA 1.839 57.142 55.300 0.005 0.000 1.105 319 M CB -0.311 32.294 32.600 0.008 0.000 1.385 319 M HN 0.179 nan 8.290 nan 0.000 0.417 320 A N 0.129 122.939 122.820 -0.017 0.000 2.014 320 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 320 A C 2.170 179.743 177.584 -0.018 0.000 1.163 320 A CA 1.583 53.604 52.037 -0.027 0.000 0.652 320 A CB -0.760 18.217 19.000 -0.039 0.000 0.808 320 A HN 0.805 nan 8.150 nan 0.000 0.449 321 Q N -0.236 119.556 119.800 -0.013 0.000 2.123 321 Q HA -0.058 4.281 4.340 -0.002 0.000 0.196 321 Q C 1.831 177.831 176.000 -0.000 0.000 0.958 321 Q CA 1.472 57.269 55.803 -0.009 0.000 0.841 321 Q CB -0.111 28.620 28.738 -0.011 0.000 0.915 321 Q HN 0.343 nan 8.270 nan 0.000 0.455 322 V N 1.612 121.530 119.914 0.006 0.000 2.332 322 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 322 V C 2.481 178.599 176.094 0.040 0.000 1.055 322 V CA 1.881 64.193 62.300 0.020 0.000 1.038 322 V CB -1.038 30.798 31.823 0.022 0.000 0.651 322 V HN 0.523 nan 8.190 nan 0.000 0.450 323 A N -0.596 122.247 122.820 0.038 0.000 1.940 323 A HA -0.213 4.106 4.320 -0.002 0.000 0.219 323 A C 2.106 179.702 177.584 0.021 0.000 1.176 323 A CA 1.673 53.732 52.037 0.038 0.000 0.631 323 A CB -0.381 18.619 19.000 0.000 0.000 0.814 323 A HN 0.521 nan 8.150 nan 0.000 0.446 324 E N -0.257 119.947 120.200 0.007 0.000 2.418 324 E HA 0.053 4.402 4.350 -0.002 0.000 0.197 324 E C 0.321 176.925 176.600 0.007 0.000 1.026 324 E CA 0.131 56.531 56.400 0.000 0.000 0.862 324 E CB -0.209 29.486 29.700 -0.009 0.000 0.799 324 E HN 0.668 nan 8.360 nan 0.000 0.518 325 I N 2.046 122.626 120.570 0.016 0.000 2.471 325 I HA 0.050 4.219 4.170 -0.002 0.000 0.286 325 I C 0.977 177.108 176.117 0.024 0.000 1.079 325 I CA -0.336 60.973 61.300 0.016 0.000 1.398 325 I CB 0.581 38.591 38.000 0.016 0.000 1.403 325 I HN -0.230 nan 8.210 nan 0.000 0.530 326 R N 8.220 128.730 120.500 0.017 0.000 2.449 326 R HA 0.207 4.546 4.340 -0.002 0.000 0.296 326 R C -2.363 173.952 176.300 0.026 0.000 1.047 326 R CA -1.199 54.912 56.100 0.019 0.000 1.018 326 R CB 0.459 30.766 30.300 0.011 0.000 0.962 326 R HN 0.251 nan 8.270 nan 0.000 0.428 327 P HA -0.032 nan 4.420 nan 0.000 0.263 327 P C 0.311 177.627 177.300 0.026 0.000 1.175 327 P CA 1.288 64.412 63.100 0.039 0.000 0.761 327 P CB 0.768 32.494 31.700 0.043 0.000 0.794 328 G N 1.552 110.367 108.800 0.025 0.000 2.258 328 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.233 328 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.233 328 G C 0.324 175.231 174.900 0.011 0.000 1.006 328 G CA -0.002 45.108 45.100 0.016 0.000 0.620 328 G HN 0.588 nan 8.290 nan 0.000 0.511 329 S N 0.403 116.110 115.700 0.012 0.000 2.552 329 S HA 0.416 4.885 4.470 -0.002 0.000 0.289 329 S C 0.503 175.105 174.600 0.003 0.000 1.304 329 S CA 0.146 58.350 58.200 0.007 0.000 1.063 329 S CB 1.899 65.103 63.200 0.007 0.000 0.848 329 S HN 0.849 nan 8.310 nan 0.000 0.499 330 V N 5.370 125.284 119.914 0.000 0.000 2.383 330 V HA 0.447 4.566 4.120 -0.002 0.000 0.275 330 V C 0.266 176.356 176.094 -0.005 0.000 1.036 330 V CA -0.543 61.755 62.300 -0.003 0.000 0.889 330 V CB 0.225 32.046 31.823 -0.003 0.000 0.985 330 V HN 0.782 nan 8.190 nan 0.000 0.459 331 I N 3.379 123.944 120.570 -0.009 0.000 2.740 331 I HA 0.771 4.940 4.170 -0.002 0.000 0.303 331 I C -2.805 173.304 176.117 -0.013 0.000 1.044 331 I CA -2.937 58.356 61.300 -0.010 0.000 1.064 331 I CB 2.683 40.676 38.000 -0.011 0.000 1.249 331 I HN 0.328 nan 8.210 nan 0.000 0.433 332 P HA 0.277 nan 4.420 nan 0.000 0.276 332 P C -0.903 176.387 177.300 -0.016 0.000 1.230 332 P CA -0.249 62.843 63.100 -0.013 0.000 0.776 332 P CB 1.364 33.058 31.700 -0.011 0.000 0.888 333 V N 4.592 124.495 119.914 -0.018 0.000 2.525 333 V HA 0.230 4.349 4.120 -0.002 0.000 0.299 333 V C -0.157 175.926 176.094 -0.019 0.000 1.034 333 V CA -0.700 61.587 62.300 -0.021 0.000 0.863 333 V CB 2.340 34.146 31.823 -0.028 0.000 0.999 333 V HN 0.213 nan 8.190 nan 0.000 0.423 334 V N 6.329 126.233 119.914 -0.017 0.000 2.370 334 V HA 0.613 4.732 4.120 -0.002 0.000 0.279 334 V C 0.078 176.163 176.094 -0.015 0.000 1.029 334 V CA -0.339 61.952 62.300 -0.015 0.000 0.870 334 V CB 1.683 33.498 31.823 -0.012 0.000 0.984 334 V HN 0.745 nan 8.190 nan 0.000 0.451 335 V N 3.474 123.379 119.914 -0.015 0.000 3.158 335 V HA 0.720 4.839 4.120 -0.002 0.000 0.315 335 V C -0.533 175.554 176.094 -0.013 0.000 1.148 335 V CA -1.040 61.251 62.300 -0.015 0.000 1.042 335 V CB 2.517 34.330 31.823 -0.018 0.000 1.101 335 V HN 0.615 nan 8.190 nan 0.000 0.448 336 M N 2.690 122.283 119.600 -0.012 0.000 2.114 336 M HA 0.582 5.061 4.480 -0.002 0.000 0.332 336 M C -0.507 175.787 176.300 -0.010 0.000 1.014 336 M CA -0.100 55.194 55.300 -0.010 0.000 0.956 336 M CB 0.989 33.584 32.600 -0.009 0.000 1.551 336 M HN 0.761 nan 8.290 nan 0.000 0.427 337 R N 2.588 123.082 120.500 -0.009 0.000 2.476 337 R HA 0.268 4.607 4.340 -0.002 0.000 0.305 337 R C -0.827 175.469 176.300 -0.007 0.000 0.965 337 R CA -0.357 55.738 56.100 -0.009 0.000 0.867 337 R CB 1.208 31.502 30.300 -0.010 0.000 1.176 337 R HN 0.677 nan 8.270 nan 0.000 0.447 338 D N 2.689 123.085 120.400 -0.007 0.000 2.723 338 D HA -0.191 4.448 4.640 -0.002 0.000 0.236 338 D C -0.441 175.855 176.300 -0.006 0.000 1.138 338 D CA 1.263 55.260 54.000 -0.006 0.000 0.676 338 D CB -0.741 40.055 40.800 -0.006 0.000 1.069 338 D HN 0.790 nan 8.370 nan 0.000 0.430 339 D N -1.624 118.772 120.400 -0.006 0.000 3.059 339 D HA -0.219 4.420 4.640 -0.002 0.000 0.220 339 D C 0.018 176.315 176.300 -0.006 0.000 1.169 339 D CA 1.261 55.257 54.000 -0.005 0.000 0.902 339 D CB -0.743 40.054 40.800 -0.005 0.000 1.116 339 D HN 0.551 nan 8.370 nan 0.000 0.417 340 K N 0.557 120.954 120.400 -0.006 0.000 2.323 340 K HA 0.351 4.670 4.320 -0.002 0.000 0.259 340 K C 0.250 176.846 176.600 -0.007 0.000 0.947 340 K CA -0.515 55.768 56.287 -0.006 0.000 0.819 340 K CB 1.912 34.409 32.500 -0.006 0.000 1.109 340 K HN -0.024 nan 8.250 nan 0.000 0.429 341 Q N 2.671 122.467 119.800 -0.007 0.000 2.286 341 Q HA 0.134 4.473 4.340 -0.002 0.000 0.267 341 Q C -0.784 175.211 176.000 -0.008 0.000 1.028 341 Q CA -0.170 55.628 55.803 -0.008 0.000 0.901 341 Q CB 0.469 29.202 28.738 -0.008 0.000 1.183 341 Q HN 0.170 nan 8.270 nan 0.000 0.392 342 L N 2.238 123.455 121.223 -0.010 0.000 2.334 342 L HA 0.423 4.761 4.340 -0.002 0.000 0.276 342 L C 0.043 176.906 176.870 -0.011 0.000 1.014 342 L CA -0.161 54.673 54.840 -0.010 0.000 0.815 342 L CB 2.141 44.193 42.059 -0.011 0.000 1.268 342 L HN 0.445 nan 8.230 nan 0.000 0.428 343 T N 4.131 118.679 114.554 -0.011 0.000 2.788 343 T HA 0.657 5.006 4.350 -0.002 0.000 0.296 343 T C -0.203 174.489 174.700 -0.013 0.000 1.009 343 T CA -0.328 61.765 62.100 -0.012 0.000 0.949 343 T CB 0.362 69.224 68.868 -0.010 0.000 0.946 343 T HN 0.237 nan 8.240 nan 0.000 0.453 344 L N 2.941 124.155 121.223 -0.015 0.000 2.334 344 L HA 0.548 4.887 4.340 -0.002 0.000 0.272 344 L C 0.254 177.114 176.870 -0.017 0.000 1.020 344 L CA -1.010 53.820 54.840 -0.017 0.000 0.812 344 L CB 1.658 43.705 42.059 -0.021 0.000 1.264 344 L HN 0.400 nan 8.230 nan 0.000 0.439 345 Q N 2.388 122.178 119.800 -0.016 0.000 2.341 345 Q HA 0.443 4.782 4.340 -0.002 0.000 0.268 345 Q C -0.953 175.036 176.000 -0.018 0.000 1.013 345 Q CA -0.557 55.236 55.803 -0.016 0.000 0.798 345 Q CB 2.655 31.386 28.738 -0.012 0.000 1.253 345 Q HN 0.514 nan 8.270 nan 0.000 0.457 346 V N -0.246 119.654 119.914 -0.022 0.000 2.547 346 V HA 0.682 4.801 4.120 -0.002 0.000 0.299 346 V C 0.113 176.195 176.094 -0.019 0.000 1.040 346 V CA -0.720 61.564 62.300 -0.027 0.000 0.913 346 V CB 1.561 33.359 31.823 -0.042 0.000 0.992 346 V HN 0.778 nan 8.190 nan 0.000 0.449 347 T N 3.709 118.255 114.554 -0.014 0.000 2.738 347 T HA 0.551 4.900 4.350 -0.002 0.000 0.298 347 T C 0.015 174.715 174.700 0.001 0.000 0.962 347 T CA -0.627 61.470 62.100 -0.004 0.000 0.972 347 T CB 0.383 69.251 68.868 0.001 0.000 0.928 347 T HN 0.619 nan 8.240 nan 0.000 0.474 348 I N 3.358 123.932 120.570 0.007 0.000 2.752 348 I HA 0.113 4.282 4.170 -0.002 0.000 0.287 348 I C 0.895 177.043 176.117 0.051 0.000 1.188 348 I CA 0.293 61.607 61.300 0.023 0.000 1.427 348 I CB -0.031 37.986 38.000 0.028 0.000 1.365 348 I HN 0.790 nan 8.210 nan 0.000 0.585 349 Q N 3.251 123.110 119.800 0.098 0.000 2.333 349 Q HA 0.390 4.729 4.340 -0.002 0.000 0.266 349 Q C -0.444 175.643 176.000 0.145 0.000 1.053 349 Q CA -0.851 55.023 55.803 0.119 0.000 0.890 349 Q CB 1.822 30.655 28.738 0.158 0.000 1.337 349 Q HN 0.513 nan 8.270 nan 0.000 0.474 350 E N 0.258 120.514 120.200 0.094 0.000 2.366 350 E HA 0.031 4.380 4.350 -0.002 0.000 0.266 350 E C -1.345 175.284 176.600 0.047 0.000 1.051 350 E CA -0.254 56.197 56.400 0.086 0.000 0.884 350 E CB 0.591 30.318 29.700 0.045 0.000 1.006 350 E HN 0.443 nan 8.360 nan 0.000 0.417 351 Y N 4.566 124.829 120.300 -0.061 0.000 2.620 351 Y HA 0.097 4.646 4.550 -0.002 0.000 0.330 351 Y C -1.900 173.809 175.900 -0.318 0.000 1.186 351 Y CA -1.471 56.475 58.100 -0.256 0.000 1.467 351 Y CB 0.458 38.851 38.460 -0.112 0.000 1.262 351 Y HN 0.481 nan 8.280 nan 0.000 0.550 352 P HA 0.048 nan 4.420 nan 0.000 0.264 352 P C -1.160 176.092 177.300 -0.080 0.000 1.183 352 P CA 0.094 62.956 63.100 -0.396 0.000 0.763 352 P CB 0.473 31.824 31.700 -0.582 0.000 0.807 353 A N 3.348 126.141 122.820 -0.045 0.000 2.462 353 A HA 0.289 4.607 4.320 -0.002 0.000 0.243 353 A C 0.735 178.327 177.584 0.014 0.000 1.076 353 A CA 0.019 52.061 52.037 0.008 0.000 0.773 353 A CB -0.586 18.411 19.000 -0.006 0.000 1.010 353 A HN 0.585 nan 8.150 nan 0.000 0.493 354 T N 0.000 114.576 114.554 0.036 0.000 3.816 354 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 354 T CA 0.000 62.120 62.100 0.033 0.000 1.349 354 T CB 0.000 68.885 68.868 0.028 0.000 0.612 354 T HN 0.000 nan 8.240 nan 0.000 0.658