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 1czn_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKIGLFYGTQ TGVTQTIAES IQQEFGGESI VDLNDIANAD ASDLNAYDYL DATA SEQUENCE IIGCPTWNVG ELQSDWEGIY DDLDSVNFQG KKVAYFGAGD QVGYSDNFQD DATA SEQUENCE AMGILEEKIS SLGSQTVGYW PIEGYDFNES KAVRNNQFVG LAIDEDNQPD DATA SEQUENCE LTKNRIKTWV SQLKSEFGL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.670 177.584 0.143 0.000 1.274 1 A CA 0.000 52.084 52.037 0.079 0.000 0.836 1 A CB 0.000 19.039 19.000 0.065 0.000 0.831 2 K N 0.889 121.361 120.400 0.120 0.000 2.393 2 K HA 0.369 4.689 4.320 0.001 0.000 0.193 2 K C -0.047 176.712 176.600 0.266 0.000 1.026 2 K CA 0.576 56.971 56.287 0.180 0.000 1.064 2 K CB 0.056 32.653 32.500 0.161 0.000 0.833 2 K HN 0.563 nan 8.250 nan 0.000 0.521 3 I N 1.722 122.341 120.570 0.081 0.000 2.404 3 I HA 0.322 4.492 4.170 0.001 0.000 0.293 3 I C -0.248 175.652 176.117 -0.361 0.000 0.992 3 I CA -1.069 60.131 61.300 -0.166 0.000 1.149 3 I CB 1.991 39.745 38.000 -0.410 0.000 1.315 3 I HN 0.109 nan 8.210 nan 0.000 0.446 4 G N 6.763 115.116 108.800 -0.744 0.000 2.487 4 G HA2 0.607 4.567 3.960 0.001 0.000 0.314 4 G HA3 0.607 4.567 3.960 0.001 0.000 0.314 4 G C -1.287 173.358 174.900 -0.425 0.000 1.267 4 G CA -0.456 43.999 45.100 -1.075 0.000 0.937 4 G HN 0.529 nan 8.290 nan 0.000 0.481 5 L N 2.564 123.558 121.223 -0.382 0.000 2.287 5 L HA 0.707 5.047 4.340 0.001 0.000 0.287 5 L C -1.271 175.478 176.870 -0.201 0.000 1.022 5 L CA -0.913 53.889 54.840 -0.063 0.000 0.814 5 L CB 0.813 42.905 42.059 0.055 0.000 1.217 5 L HN 0.379 nan 8.230 nan 0.000 0.420 6 F N 5.278 125.347 119.950 0.199 0.000 2.449 6 F HA 0.453 4.981 4.527 0.001 0.000 0.342 6 F C -0.262 175.771 175.800 0.389 0.000 1.127 6 F CA -0.550 57.569 58.000 0.198 0.000 0.975 6 F CB 1.276 40.391 39.000 0.191 0.000 1.146 6 F HN 0.364 nan 8.300 nan 0.000 0.444 7 Y N 0.468 120.982 120.300 0.355 0.000 2.602 7 Y HA 0.992 5.542 4.550 0.000 0.000 0.342 7 Y C -0.490 175.580 175.900 0.282 0.000 1.029 7 Y CA -1.977 56.339 58.100 0.360 0.000 1.080 7 Y CB 1.663 40.285 38.460 0.268 0.000 1.284 7 Y HN 0.674 nan 8.280 nan 0.000 0.485 8 G N 0.008 109.100 108.800 0.487 0.000 2.571 8 G HA2 0.538 4.498 3.960 0.001 0.000 0.304 8 G HA3 0.538 4.498 3.960 0.001 0.000 0.304 8 G C -1.692 173.422 174.900 0.357 0.000 1.314 8 G CA -0.937 44.302 45.100 0.232 0.000 0.975 8 G HN 0.829 nan 8.290 nan 0.000 0.485 9 T N -0.259 114.437 114.554 0.238 0.000 2.932 9 T HA 0.396 4.746 4.350 0.001 0.000 0.318 9 T C -0.100 174.646 174.700 0.078 0.000 1.265 9 T CA -0.475 61.759 62.100 0.224 0.000 1.036 9 T CB 1.984 71.018 68.868 0.277 0.000 1.209 9 T HN 0.312 nan 8.240 nan 0.000 0.484 10 Q N 1.352 121.176 119.800 0.040 0.000 2.388 10 Q HA 0.121 4.461 4.340 0.001 0.000 0.204 10 Q C 2.044 178.024 176.000 -0.033 0.000 0.946 10 Q CA 1.744 57.434 55.803 -0.189 0.000 0.880 10 Q CB -0.222 28.035 28.738 -0.802 0.000 0.997 10 Q HN 0.885 nan 8.270 nan 0.000 0.552 11 T N -3.465 111.178 114.554 0.147 0.000 3.069 11 T HA 0.416 4.766 4.350 0.001 0.000 0.252 11 T C 1.156 175.930 174.700 0.123 0.000 1.053 11 T CA 0.704 62.893 62.100 0.148 0.000 0.964 11 T CB 0.765 69.778 68.868 0.241 0.000 1.005 11 T HN 0.402 nan 8.240 nan 0.000 0.532 12 G N 0.530 109.406 108.800 0.127 0.000 2.213 12 G HA2 -0.315 3.645 3.960 0.001 0.000 0.226 12 G HA3 -0.315 3.645 3.960 0.001 0.000 0.226 12 G C 0.867 175.814 174.900 0.079 0.000 0.992 12 G CA 0.110 45.267 45.100 0.095 0.000 0.632 12 G HN 0.442 nan 8.290 nan 0.000 0.511 13 V N 1.265 121.242 119.914 0.106 0.000 2.261 13 V HA -0.172 3.948 4.120 0.001 0.000 0.246 13 V C 2.925 179.063 176.094 0.073 0.000 1.047 13 V CA 3.119 65.466 62.300 0.079 0.000 1.015 13 V CB -1.110 30.765 31.823 0.087 0.000 0.642 13 V HN 0.487 nan 8.190 nan 0.000 0.446 14 T N -0.572 114.053 114.554 0.118 0.000 2.881 14 T HA -0.280 4.071 4.350 0.001 0.000 0.270 14 T C 1.865 176.587 174.700 0.037 0.000 1.068 14 T CA 1.817 64.010 62.100 0.155 0.000 1.131 14 T CB -0.221 68.760 68.868 0.188 0.000 0.871 14 T HN 0.602 nan 8.240 nan 0.000 0.479 15 Q N 0.513 120.253 119.800 -0.100 0.000 2.079 15 Q HA -0.120 4.220 4.340 0.001 0.000 0.200 15 Q C 2.221 178.055 176.000 -0.276 0.000 0.974 15 Q CA 1.507 57.034 55.803 -0.460 0.000 0.840 15 Q CB -0.230 28.378 28.738 -0.217 0.000 0.898 15 Q HN 0.387 nan 8.270 nan 0.000 0.430 16 T N 1.365 115.853 114.554 -0.110 0.000 2.746 16 T HA -0.122 4.229 4.350 0.001 0.000 0.267 16 T C 1.776 176.422 174.700 -0.089 0.000 1.039 16 T CA 1.450 63.503 62.100 -0.078 0.000 1.142 16 T CB -0.184 68.665 68.868 -0.032 0.000 0.866 16 T HN 0.289 nan 8.240 nan 0.000 0.444 17 I N 1.312 121.842 120.570 -0.066 0.000 2.226 17 I HA -0.179 3.991 4.170 0.001 0.000 0.245 17 I C 2.946 178.929 176.117 -0.224 0.000 1.100 17 I CA 1.100 62.333 61.300 -0.112 0.000 1.374 17 I CB -0.542 37.446 38.000 -0.019 0.000 1.057 17 I HN 0.188 nan 8.210 nan 0.000 0.413 18 A N 0.693 123.419 122.820 -0.156 0.000 1.908 18 A HA -0.254 4.067 4.320 0.001 0.000 0.218 18 A C 2.200 179.698 177.584 -0.142 0.000 1.181 18 A CA 1.939 53.882 52.037 -0.158 0.000 0.627 18 A CB -0.656 18.255 19.000 -0.149 0.000 0.818 18 A HN 0.467 nan 8.150 nan 0.000 0.445 19 E N -0.176 119.935 120.200 -0.148 0.000 2.110 19 E HA -0.113 4.237 4.350 0.001 0.000 0.193 19 E C 2.302 178.866 176.600 -0.059 0.000 0.988 19 E CA 1.310 57.659 56.400 -0.085 0.000 0.804 19 E CB -0.147 29.506 29.700 -0.078 0.000 0.745 19 E HN 0.593 nan 8.360 nan 0.000 0.458 20 S N 0.730 116.382 115.700 -0.081 0.000 2.368 20 S HA -0.105 4.366 4.470 0.001 0.000 0.224 20 S C 2.025 176.594 174.600 -0.051 0.000 1.029 20 S CA 0.706 58.867 58.200 -0.065 0.000 0.988 20 S CB -0.134 63.017 63.200 -0.082 0.000 0.838 20 S HN 0.196 nan 8.310 nan 0.000 0.462 21 I N 1.578 122.100 120.570 -0.079 0.000 2.179 21 I HA -0.264 3.906 4.170 0.001 0.000 0.242 21 I C 2.854 179.066 176.117 0.159 0.000 1.088 21 I CA 1.419 62.726 61.300 0.012 0.000 1.357 21 I CB -0.409 37.553 38.000 -0.063 0.000 1.051 21 I HN 0.379 nan 8.210 nan 0.000 0.409 22 Q N 0.786 120.643 119.800 0.095 0.000 2.061 22 Q HA -0.313 4.028 4.340 0.001 0.000 0.204 22 Q C 2.291 178.361 176.000 0.117 0.000 0.984 22 Q CA 1.949 57.820 55.803 0.113 0.000 0.846 22 Q CB -0.145 28.615 28.738 0.037 0.000 0.902 22 Q HN 0.501 nan 8.270 nan 0.000 0.421 23 Q N -0.428 119.406 119.800 0.056 0.000 2.084 23 Q HA -0.195 4.145 4.340 0.001 0.000 0.202 23 Q C 1.953 177.976 176.000 0.039 0.000 0.978 23 Q CA 1.291 57.117 55.803 0.038 0.000 0.844 23 Q CB 0.126 28.869 28.738 0.008 0.000 0.898 23 Q HN 0.360 nan 8.270 nan 0.000 0.426 24 E N -0.166 120.045 120.200 0.020 0.000 2.110 24 E HA -0.165 4.186 4.350 0.001 0.000 0.193 24 E C 1.654 178.217 176.600 -0.061 0.000 0.988 24 E CA 0.884 57.257 56.400 -0.045 0.000 0.804 24 E CB -0.213 29.422 29.700 -0.108 0.000 0.745 24 E HN 0.357 nan 8.360 nan 0.000 0.458 25 F N -0.356 119.579 119.950 -0.024 0.000 2.365 25 F HA -0.030 4.497 4.527 0.000 0.000 0.300 25 F C 1.822 177.616 175.800 -0.010 0.000 1.090 25 F CA 1.415 59.404 58.000 -0.019 0.000 1.408 25 F CB 0.328 39.323 39.000 -0.008 0.000 1.060 25 F HN 0.206 nan 8.300 nan 0.000 0.534 26 G N -1.259 107.636 108.800 0.158 0.000 2.273 26 G HA2 0.259 4.219 3.960 0.001 0.000 0.162 26 G HA3 0.259 4.219 3.960 0.001 0.000 0.162 26 G C 0.509 175.455 174.900 0.076 0.000 1.006 26 G CA -0.314 44.844 45.100 0.096 0.000 0.704 26 G HN 1.004 nan 8.290 nan 0.000 0.487 27 G N -0.256 108.594 108.800 0.084 0.000 2.483 27 G HA2 0.077 4.038 3.960 0.001 0.000 0.521 27 G HA3 0.077 4.038 3.960 0.001 0.000 0.521 27 G C 0.411 175.334 174.900 0.038 0.000 1.278 27 G CA 0.495 45.625 45.100 0.051 0.000 0.965 27 G HN 0.552 nan 8.290 nan 0.000 0.504 28 E N 0.007 120.221 120.200 0.024 0.000 2.160 28 E HA -0.168 4.183 4.350 0.001 0.000 0.195 28 E C 2.698 179.307 176.600 0.015 0.000 0.991 28 E CA 1.759 58.168 56.400 0.014 0.000 0.810 28 E CB -0.196 29.512 29.700 0.012 0.000 0.742 28 E HN 0.657 nan 8.360 nan 0.000 0.466 29 S N 0.182 115.894 115.700 0.021 0.000 2.522 29 S HA -0.009 4.461 4.470 0.001 0.000 0.227 29 S C 1.795 176.410 174.600 0.024 0.000 0.986 29 S CA 0.320 58.534 58.200 0.023 0.000 0.929 29 S CB 0.054 63.268 63.200 0.024 0.000 0.769 29 S HN 0.107 nan 8.310 nan 0.000 0.529 30 I N 0.788 121.371 120.570 0.023 0.000 3.039 30 I HA 0.300 4.470 4.170 0.001 0.000 0.270 30 I C 0.321 176.400 176.117 -0.064 0.000 1.150 30 I CA 0.459 61.764 61.300 0.009 0.000 1.448 30 I CB -0.507 37.532 38.000 0.065 0.000 1.197 30 I HN 0.154 nan 8.210 nan 0.000 0.450 31 V N 2.391 122.263 119.914 -0.070 0.000 2.638 31 V HA 0.347 4.468 4.120 0.001 0.000 0.306 31 V C -0.999 175.044 176.094 -0.086 0.000 1.052 31 V CA -0.910 61.307 62.300 -0.139 0.000 0.885 31 V CB 2.680 34.386 31.823 -0.195 0.000 0.999 31 V HN 0.079 nan 8.190 nan 0.000 0.424 32 D N 3.526 123.857 120.400 -0.115 0.000 2.277 32 D HA 0.407 5.047 4.640 0.001 0.000 0.249 32 D C -0.462 175.724 176.300 -0.191 0.000 1.134 32 D CA -0.161 53.777 54.000 -0.104 0.000 0.863 32 D CB 2.159 42.936 40.800 -0.040 0.000 1.143 32 D HN 0.301 nan 8.370 nan 0.000 0.458 33 L N 3.201 124.356 121.223 -0.114 0.000 2.272 33 L HA 0.364 4.705 4.340 0.001 0.000 0.289 33 L C -0.946 175.858 176.870 -0.111 0.000 1.032 33 L CA -0.258 54.542 54.840 -0.066 0.000 0.810 33 L CB 0.576 42.657 42.059 0.038 0.000 1.205 33 L HN 0.222 nan 8.230 nan 0.000 0.422 34 N N 2.754 121.314 118.700 -0.233 0.000 2.310 34 N HA 0.296 5.036 4.740 0.001 0.000 0.292 34 N C -1.776 173.466 175.510 -0.446 0.000 1.049 34 N CA -0.776 52.071 53.050 -0.339 0.000 0.849 34 N CB 1.582 39.669 38.487 -0.666 0.000 1.532 34 N HN 0.512 nan 8.380 nan 0.000 0.479 35 D N 1.698 121.807 120.400 -0.485 0.000 2.312 35 D HA 0.098 4.738 4.640 0.001 0.000 0.252 35 D C 0.777 176.808 176.300 -0.448 0.000 1.150 35 D CA -0.338 53.163 54.000 -0.831 0.000 0.870 35 D CB 1.003 41.531 40.800 -0.454 0.000 1.153 35 D HN 0.460 nan 8.370 nan 0.000 0.457 36 I N 4.318 124.595 120.570 -0.489 0.000 2.700 36 I HA -0.146 4.024 4.170 0.001 0.000 0.261 36 I C 2.000 177.893 176.117 -0.372 0.000 1.219 36 I CA 1.136 62.170 61.300 -0.443 0.000 1.463 36 I CB -0.153 37.253 38.000 -0.990 0.000 1.092 36 I HN 0.543 nan 8.210 nan 0.000 0.452 37 A N 0.205 122.832 122.820 -0.322 0.000 1.972 37 A HA -0.155 4.166 4.320 0.001 0.000 0.219 37 A C 1.886 179.377 177.584 -0.155 0.000 1.169 37 A CA 1.731 53.638 52.037 -0.218 0.000 0.635 37 A CB -0.582 18.315 19.000 -0.172 0.000 0.810 37 A HN 0.536 nan 8.150 nan 0.000 0.446 38 N N -0.406 118.209 118.700 -0.142 0.000 2.280 38 N HA 0.280 5.020 4.740 0.001 0.000 0.192 38 N C 0.349 175.822 175.510 -0.061 0.000 1.109 38 N CA 0.766 53.763 53.050 -0.088 0.000 0.855 38 N CB 0.216 38.660 38.487 -0.072 0.000 0.974 38 N HN 0.483 nan 8.380 nan 0.000 0.482 39 A N -0.125 122.651 122.820 -0.072 0.000 2.269 39 A HA 0.444 4.764 4.320 0.001 0.000 0.327 39 A C -0.405 177.139 177.584 -0.066 0.000 1.112 39 A CA -0.519 51.507 52.037 -0.018 0.000 0.865 39 A CB 1.332 20.386 19.000 0.090 0.000 1.227 39 A HN 0.006 nan 8.150 nan 0.000 0.498 40 D N -0.627 119.743 120.400 -0.051 0.000 2.342 40 D HA 0.506 5.146 4.640 0.001 0.000 0.243 40 D C 1.008 177.244 176.300 -0.106 0.000 1.019 40 D CA 0.205 54.162 54.000 -0.071 0.000 0.864 40 D CB 2.237 43.009 40.800 -0.047 0.000 1.315 40 D HN 0.450 nan 8.370 nan 0.000 0.468 41 A N 2.001 124.756 122.820 -0.108 0.000 1.978 41 A HA -0.200 4.120 4.320 0.001 0.000 0.220 41 A C 1.991 179.484 177.584 -0.152 0.000 1.170 41 A CA 2.294 54.257 52.037 -0.124 0.000 0.636 41 A CB -0.582 18.374 19.000 -0.074 0.000 0.810 41 A HN 0.610 nan 8.150 nan 0.000 0.448 42 S N 0.032 115.662 115.700 -0.117 0.000 2.469 42 S HA -0.153 4.317 4.470 0.001 0.000 0.238 42 S C 1.128 175.664 174.600 -0.106 0.000 0.998 42 S CA 1.247 59.377 58.200 -0.117 0.000 0.957 42 S CB -0.451 62.699 63.200 -0.084 0.000 0.764 42 S HN 0.527 nan 8.310 nan 0.000 0.514 43 D N 1.516 121.866 120.400 -0.083 0.000 2.263 43 D HA 0.023 4.664 4.640 0.001 0.000 0.208 43 D C 1.430 177.728 176.300 -0.004 0.000 0.971 43 D CA 0.513 54.519 54.000 0.008 0.000 0.867 43 D CB -0.302 40.571 40.800 0.121 0.000 0.929 43 D HN 0.336 nan 8.370 nan 0.000 0.492 44 L N 0.885 121.973 121.223 -0.225 0.000 2.376 44 L HA -0.014 4.326 4.340 0.001 0.000 0.219 44 L C 1.852 178.647 176.870 -0.126 0.000 1.133 44 L CA 0.733 55.421 54.840 -0.254 0.000 0.816 44 L CB -0.491 41.347 42.059 -0.367 0.000 0.933 44 L HN -0.022 nan 8.230 nan 0.000 0.449 45 N N -0.047 118.554 118.700 -0.165 0.000 2.309 45 N HA -0.080 4.661 4.740 0.001 0.000 0.182 45 N C 1.813 177.244 175.510 -0.131 0.000 1.018 45 N CA 1.170 54.115 53.050 -0.176 0.000 0.876 45 N CB 0.028 38.413 38.487 -0.169 0.000 0.972 45 N HN 0.345 nan 8.380 nan 0.000 0.434 46 A N -0.302 122.445 122.820 -0.123 0.000 2.172 46 A HA -0.040 4.280 4.320 0.001 0.000 0.216 46 A C 0.129 177.435 177.584 -0.463 0.000 1.154 46 A CA 0.727 52.579 52.037 -0.308 0.000 0.701 46 A CB -0.206 18.536 19.000 -0.430 0.000 0.789 46 A HN 0.212 nan 8.150 nan 0.000 0.465 47 Y N -1.733 118.528 120.300 -0.066 0.000 2.468 47 Y HA 0.390 4.940 4.550 0.000 0.000 0.342 47 Y C 0.706 176.500 175.900 -0.177 0.000 1.021 47 Y CA -1.061 56.985 58.100 -0.089 0.000 1.079 47 Y CB 1.300 39.753 38.460 -0.012 0.000 1.226 47 Y HN 0.038 nan 8.280 nan 0.000 0.460 48 D N 0.431 120.733 120.400 -0.163 0.000 2.271 48 D HA -0.014 4.626 4.640 0.001 0.000 0.206 48 D C -0.810 175.144 176.300 -0.577 0.000 0.967 48 D CA 1.217 54.941 54.000 -0.461 0.000 0.867 48 D CB 0.275 40.569 40.800 -0.843 0.000 0.960 48 D HN 0.354 nan 8.370 nan 0.000 0.509 49 Y N 0.133 120.362 120.300 -0.120 0.000 2.350 49 Y HA 0.523 5.073 4.550 0.001 0.000 0.338 49 Y C -0.023 175.682 175.900 -0.325 0.000 0.961 49 Y CA -0.704 57.142 58.100 -0.423 0.000 1.100 49 Y CB 1.558 39.409 38.460 -1.014 0.000 1.179 49 Y HN -0.329 nan 8.280 nan 0.000 0.454 50 L N 4.475 125.670 121.223 -0.047 0.000 2.370 50 L HA 0.676 5.016 4.340 0.001 0.000 0.266 50 L C -0.928 175.995 176.870 0.088 0.000 1.002 50 L CA -0.845 54.006 54.840 0.018 0.000 0.818 50 L CB 2.670 44.795 42.059 0.110 0.000 1.325 50 L HN 0.521 nan 8.230 nan 0.000 0.418 51 I N 3.493 124.148 120.570 0.141 0.000 2.418 51 I HA 0.384 4.554 4.170 0.001 0.000 0.287 51 I C -0.900 175.378 176.117 0.267 0.000 1.008 51 I CA -0.577 60.876 61.300 0.255 0.000 1.104 51 I CB 2.119 40.341 38.000 0.371 0.000 1.264 51 I HN 0.274 nan 8.210 nan 0.000 0.438 52 I N 5.246 125.857 120.570 0.069 0.000 2.355 52 I HA 0.437 4.608 4.170 0.001 0.000 0.288 52 I C 0.553 176.520 176.117 -0.249 0.000 0.999 52 I CA -0.334 60.950 61.300 -0.026 0.000 1.163 52 I CB 1.228 39.041 38.000 -0.311 0.000 1.316 52 I HN 0.597 nan 8.210 nan 0.000 0.454 53 G N 4.745 113.313 108.800 -0.386 0.000 2.416 53 G HA2 0.547 4.507 3.960 0.001 0.000 0.324 53 G HA3 0.547 4.507 3.960 0.001 0.000 0.324 53 G C -1.268 173.364 174.900 -0.446 0.000 1.194 53 G CA -0.376 43.969 45.100 -1.257 0.000 0.922 53 G HN 0.669 nan 8.290 nan 0.000 0.467 54 C N 5.251 124.265 119.300 -0.477 0.000 2.832 54 C HA 0.707 5.167 4.460 0.001 0.000 0.383 54 C C -2.612 172.287 174.990 -0.151 0.000 1.046 54 C CA -1.351 57.545 59.018 -0.202 0.000 1.242 54 C CB 1.965 29.430 27.740 -0.459 0.000 1.693 54 C HN 0.625 nan 8.230 nan 0.000 0.497 55 P HA 0.360 nan 4.420 nan 0.000 0.279 55 P C -0.746 176.559 177.300 0.008 0.000 1.252 55 P CA 0.162 63.265 63.100 0.005 0.000 0.811 55 P CB 1.120 32.926 31.700 0.178 0.000 1.035 56 T N 1.782 116.239 114.554 -0.162 0.000 2.795 56 T HA 0.369 4.720 4.350 0.001 0.000 0.282 56 T C -0.722 173.773 174.700 -0.342 0.000 0.980 56 T CA 0.093 62.090 62.100 -0.171 0.000 1.012 56 T CB 0.327 69.059 68.868 -0.227 0.000 0.936 56 T HN 0.372 nan 8.240 nan 0.000 0.457 57 W N 1.084 122.291 121.300 -0.154 0.000 2.902 57 W HA 0.401 5.062 4.660 0.001 0.000 0.346 57 W C 0.010 176.425 176.519 -0.174 0.000 1.139 57 W CA -0.797 56.444 57.345 -0.173 0.000 1.139 57 W CB 0.759 30.161 29.460 -0.096 0.000 1.439 57 W HN 0.562 nan 8.180 nan 0.000 0.558 58 N N 0.465 119.217 118.700 0.087 0.000 2.714 58 N HA -0.178 4.563 4.740 0.001 0.000 0.252 58 N C -0.599 174.915 175.510 0.007 0.000 1.014 58 N CA 1.445 54.534 53.050 0.065 0.000 0.735 58 N CB -1.719 36.846 38.487 0.129 0.000 0.924 58 N HN 0.517 nan 8.380 nan 0.000 0.540 59 V N -2.341 117.521 119.914 -0.086 0.000 6.104 59 V HA -0.158 3.962 4.120 0.001 0.000 0.260 59 V C 1.432 177.536 176.094 0.017 0.000 0.610 59 V CA 1.748 64.068 62.300 0.035 0.000 0.645 59 V CB -1.849 30.058 31.823 0.140 0.000 0.494 59 V HN 1.289 nan 8.190 nan 0.000 0.545 60 G N 0.064 108.844 108.800 -0.032 0.000 2.132 60 G HA2 -0.183 3.778 3.960 0.001 0.000 0.234 60 G HA3 -0.183 3.778 3.960 0.001 0.000 0.234 60 G C -0.129 174.750 174.900 -0.035 0.000 0.989 60 G CA 0.279 45.363 45.100 -0.026 0.000 0.676 60 G HN 0.781 nan 8.290 nan 0.000 0.522 61 E N -0.341 119.847 120.200 -0.020 0.000 2.227 61 E HA 0.620 4.970 4.350 0.001 0.000 0.268 61 E C 0.900 177.507 176.600 0.012 0.000 0.990 61 E CA -0.807 55.588 56.400 -0.008 0.000 0.856 61 E CB 1.380 31.097 29.700 0.028 0.000 1.159 61 E HN 0.305 nan 8.360 nan 0.000 0.401 62 L N 1.396 122.616 121.223 -0.006 0.000 2.452 62 L HA 0.069 4.409 4.340 0.001 0.000 0.267 62 L C 1.130 178.073 176.870 0.120 0.000 1.188 62 L CA -0.256 54.607 54.840 0.038 0.000 0.821 62 L CB 0.236 42.309 42.059 0.024 0.000 1.102 62 L HN 0.316 nan 8.230 nan 0.000 0.470 63 Q N 1.240 121.155 119.800 0.193 0.000 2.395 63 Q HA -0.041 4.300 4.340 0.001 0.000 0.271 63 Q C 1.139 177.199 176.000 0.100 0.000 1.026 63 Q CA 0.574 56.480 55.803 0.171 0.000 0.900 63 Q CB 1.290 30.182 28.738 0.256 0.000 1.266 63 Q HN 0.858 nan 8.270 nan 0.000 0.430 64 S N 3.333 119.019 115.700 -0.023 0.000 2.365 64 S HA -0.217 4.254 4.470 0.001 0.000 0.225 64 S C 1.008 175.598 174.600 -0.017 0.000 1.039 64 S CA 1.831 60.012 58.200 -0.033 0.000 1.033 64 S CB -0.164 62.979 63.200 -0.094 0.000 0.887 64 S HN 0.740 nan 8.310 nan 0.000 0.447 65 D N 0.357 120.724 120.400 -0.054 0.000 2.144 65 D HA -0.063 4.578 4.640 0.001 0.000 0.200 65 D C 1.506 177.714 176.300 -0.152 0.000 0.978 65 D CA 1.005 54.922 54.000 -0.138 0.000 0.833 65 D CB -0.372 40.291 40.800 -0.229 0.000 0.961 65 D HN 0.628 nan 8.370 nan 0.000 0.470 66 W N 1.323 122.627 121.300 0.007 0.000 2.418 66 W HA -0.101 4.560 4.660 0.001 0.000 0.292 66 W C 2.516 179.079 176.519 0.072 0.000 1.213 66 W CA 0.433 57.804 57.345 0.044 0.000 1.283 66 W CB -0.001 29.487 29.460 0.046 0.000 1.119 66 W HN -0.055 nan 8.180 nan 0.000 0.542 67 E N 0.086 120.426 120.200 0.232 0.000 2.110 67 E HA -0.135 4.216 4.350 0.001 0.000 0.193 67 E C 2.375 179.054 176.600 0.132 0.000 0.988 67 E CA 1.942 58.423 56.400 0.135 0.000 0.804 67 E CB -0.859 28.870 29.700 0.049 0.000 0.745 67 E HN 0.122 nan 8.360 nan 0.000 0.458 68 G N 0.308 109.151 108.800 0.073 0.000 2.422 68 G HA2 -0.209 3.752 3.960 0.001 0.000 0.218 68 G HA3 -0.209 3.752 3.960 0.001 0.000 0.218 68 G C 1.642 176.574 174.900 0.053 0.000 1.140 68 G CA 0.721 45.843 45.100 0.038 0.000 0.775 68 G HN 0.397 nan 8.290 nan 0.000 0.545 69 I N -1.333 119.275 120.570 0.063 0.000 3.783 69 I HA 0.193 4.364 4.170 0.001 0.000 0.310 69 I C 2.096 178.308 176.117 0.158 0.000 1.274 69 I CA -0.278 61.055 61.300 0.054 0.000 1.294 69 I CB 0.122 38.086 38.000 -0.061 0.000 1.051 69 I HN 0.233 nan 8.210 nan 0.000 0.435 70 Y N 1.815 122.188 120.300 0.122 0.000 2.096 70 Y HA -0.415 4.136 4.550 0.001 0.000 0.278 70 Y C 2.006 177.963 175.900 0.095 0.000 1.192 70 Y CA 2.343 60.526 58.100 0.138 0.000 1.143 70 Y CB -0.208 38.322 38.460 0.116 0.000 0.963 70 Y HN 0.265 nan 8.280 nan 0.000 0.505 71 D N -0.350 120.138 120.400 0.146 0.000 2.264 71 D HA -0.131 4.509 4.640 0.001 0.000 0.208 71 D C 1.377 177.671 176.300 -0.010 0.000 0.966 71 D CA 1.263 55.289 54.000 0.044 0.000 0.864 71 D CB -0.251 40.607 40.800 0.097 0.000 0.933 71 D HN 0.502 nan 8.370 nan 0.000 0.499 72 D N 0.070 120.473 120.400 0.005 0.000 2.347 72 D HA 0.005 4.646 4.640 0.001 0.000 0.215 72 D C 2.231 178.526 176.300 -0.008 0.000 0.976 72 D CA 0.004 54.000 54.000 -0.007 0.000 0.884 72 D CB 0.092 40.887 40.800 -0.009 0.000 0.915 72 D HN 0.264 nan 8.370 nan 0.000 0.526 73 L N 0.516 121.736 121.223 -0.006 0.000 2.187 73 L HA -0.189 4.152 4.340 0.001 0.000 0.213 73 L C 1.505 178.434 176.870 0.099 0.000 1.100 73 L CA 1.119 56.005 54.840 0.077 0.000 0.765 73 L CB -0.360 41.727 42.059 0.046 0.000 0.904 73 L HN -0.093 nan 8.230 nan 0.000 0.437 74 D N -0.595 119.812 120.400 0.011 0.000 2.263 74 D HA -0.161 4.479 4.640 0.001 0.000 0.208 74 D C 2.198 178.506 176.300 0.012 0.000 0.971 74 D CA 1.315 55.329 54.000 0.022 0.000 0.867 74 D CB 0.039 40.834 40.800 -0.009 0.000 0.929 74 D HN 0.336 nan 8.370 nan 0.000 0.492 75 S N -0.538 115.153 115.700 -0.015 0.000 2.527 75 S HA 0.039 4.509 4.470 0.001 0.000 0.222 75 S C 0.747 175.289 174.600 -0.096 0.000 0.985 75 S CA -0.324 57.849 58.200 -0.046 0.000 0.921 75 S CB 0.054 63.226 63.200 -0.048 0.000 0.772 75 S HN -0.067 nan 8.310 nan 0.000 0.529 76 V N 3.251 123.079 119.914 -0.143 0.000 2.546 76 V HA 0.334 4.455 4.120 0.001 0.000 0.284 76 V C 0.110 175.987 176.094 -0.361 0.000 1.050 76 V CA -0.845 61.239 62.300 -0.360 0.000 0.981 76 V CB 0.873 32.270 31.823 -0.709 0.000 0.990 76 V HN 0.448 nan 8.190 nan 0.000 0.474 77 N N 3.027 121.533 118.700 -0.323 0.000 2.439 77 N HA 0.269 5.010 4.740 0.001 0.000 0.243 77 N C 0.023 175.394 175.510 -0.233 0.000 1.088 77 N CA -0.139 52.802 53.050 -0.181 0.000 0.940 77 N CB 0.254 38.674 38.487 -0.112 0.000 1.180 77 N HN 0.490 nan 8.380 nan 0.000 0.505 78 F N 0.500 120.440 119.950 -0.016 0.000 2.797 78 F HA 0.201 4.728 4.527 0.001 0.000 0.302 78 F C 1.142 176.943 175.800 0.000 0.000 1.130 78 F CA 0.002 57.998 58.000 -0.006 0.000 1.387 78 F CB 0.014 39.017 39.000 0.006 0.000 1.107 78 F HN 0.377 nan 8.300 nan 0.000 0.577 79 Q N 0.781 120.661 119.800 0.133 0.000 2.262 79 Q HA 0.115 4.456 4.340 0.001 0.000 0.298 79 Q C 1.436 177.470 176.000 0.058 0.000 1.083 79 Q CA 1.178 57.032 55.803 0.084 0.000 0.962 79 Q CB 0.206 28.971 28.738 0.044 0.000 1.104 79 Q HN 0.627 nan 8.270 nan 0.000 0.376 80 G N 3.105 111.944 108.800 0.066 0.000 2.179 80 G HA2 -0.287 3.674 3.960 0.001 0.000 0.260 80 G HA3 -0.287 3.674 3.960 0.001 0.000 0.260 80 G C 0.114 175.035 174.900 0.035 0.000 0.977 80 G CA 0.324 45.450 45.100 0.043 0.000 0.641 80 G HN 0.479 nan 8.290 nan 0.000 0.533 81 K N 0.414 120.859 120.400 0.075 0.000 2.118 81 K HA 0.521 4.842 4.320 0.001 0.000 0.264 81 K C 0.125 176.810 176.600 0.141 0.000 1.000 81 K CA -0.321 56.008 56.287 0.069 0.000 0.929 81 K CB 1.025 33.616 32.500 0.151 0.000 1.021 81 K HN 0.114 nan 8.250 nan 0.000 0.463 82 K N 1.567 122.078 120.400 0.185 0.000 2.206 82 K HA 0.401 4.721 4.320 0.001 0.000 0.264 82 K C -1.034 175.758 176.600 0.320 0.000 0.967 82 K CA -0.693 55.788 56.287 0.324 0.000 0.844 82 K CB 1.798 34.624 32.500 0.543 0.000 1.099 82 K HN 0.201 nan 8.250 nan 0.000 0.441 83 V N 1.933 121.996 119.914 0.247 0.000 2.588 83 V HA 0.591 4.711 4.120 0.001 0.000 0.304 83 V C -0.563 175.556 176.094 0.041 0.000 1.042 83 V CA -0.923 61.434 62.300 0.096 0.000 0.877 83 V CB 1.647 33.421 31.823 -0.082 0.000 0.996 83 V HN 0.926 nan 8.190 nan 0.000 0.425 84 A N 3.930 126.772 122.820 0.036 0.000 2.330 84 A HA 0.983 5.303 4.320 0.001 0.000 0.329 84 A C -1.623 175.924 177.584 -0.062 0.000 1.135 84 A CA -0.476 51.643 52.037 0.137 0.000 0.817 84 A CB 1.277 20.408 19.000 0.218 0.000 1.269 84 A HN 0.732 nan 8.150 nan 0.000 0.469 85 Y N -0.699 119.825 120.300 0.373 0.000 2.553 85 Y HA 0.654 5.205 4.550 0.001 0.000 0.347 85 Y C -0.491 175.488 175.900 0.132 0.000 1.019 85 Y CA -0.772 57.434 58.100 0.177 0.000 1.032 85 Y CB 2.119 40.548 38.460 -0.052 0.000 1.284 85 Y HN 0.788 nan 8.280 nan 0.000 0.466 86 F N -0.956 118.966 119.950 -0.047 0.000 2.631 86 F HA 1.015 5.542 4.527 0.000 0.000 0.308 86 F C -0.646 175.009 175.800 -0.242 0.000 1.097 86 F CA -1.400 56.393 58.000 -0.345 0.000 0.952 86 F CB 1.758 40.455 39.000 -0.506 0.000 1.307 86 F HN 0.639 nan 8.300 nan 0.000 0.450 87 G N 0.264 108.909 108.800 -0.258 0.000 2.720 87 G HA2 0.749 4.710 3.960 0.001 0.000 0.295 87 G HA3 0.749 4.710 3.960 0.001 0.000 0.295 87 G C -2.220 172.543 174.900 -0.228 0.000 1.437 87 G CA -0.568 44.347 45.100 -0.309 0.000 0.886 87 G HN 1.124 nan 8.290 nan 0.000 0.509 88 A N -0.521 122.204 122.820 -0.159 0.000 2.312 88 A HA 1.023 5.343 4.320 0.001 0.000 0.328 88 A C 0.504 177.986 177.584 -0.170 0.000 1.158 88 A CA 0.132 52.105 52.037 -0.107 0.000 0.821 88 A CB 1.627 20.617 19.000 -0.016 0.000 1.170 88 A HN 2.104 nan 8.150 nan 0.000 0.490 89 G N -0.303 108.444 108.800 -0.087 0.000 2.606 89 G HA2 0.522 4.482 3.960 0.001 0.000 0.300 89 G HA3 0.522 4.482 3.960 0.001 0.000 0.300 89 G C -2.235 172.805 174.900 0.234 0.000 1.360 89 G CA -0.209 44.878 45.100 -0.022 0.000 0.783 89 G HN 0.722 nan 8.290 nan 0.000 0.484 90 D N -0.455 120.150 120.400 0.342 0.000 2.386 90 D HA 0.187 4.827 4.640 0.001 0.000 0.247 90 D C 1.213 177.627 176.300 0.190 0.000 1.336 90 D CA -0.507 53.637 54.000 0.241 0.000 0.976 90 D CB 1.502 42.429 40.800 0.211 0.000 1.257 90 D HN 0.491 nan 8.370 nan 0.000 0.570 91 Q N 1.727 121.385 119.800 -0.237 0.000 2.297 91 Q HA -0.039 4.302 4.340 0.001 0.000 0.204 91 Q C 0.638 176.537 176.000 -0.167 0.000 0.962 91 Q CA 0.918 56.380 55.803 -0.569 0.000 0.879 91 Q CB 0.183 28.285 28.738 -1.060 0.000 0.947 91 Q HN 0.286 nan 8.270 nan 0.000 0.462 92 V N 1.236 121.090 119.914 -0.100 0.000 2.331 92 V HA -0.026 4.095 4.120 0.001 0.000 0.242 92 V C 2.418 178.443 176.094 -0.116 0.000 1.034 92 V CA 1.756 64.009 62.300 -0.079 0.000 1.027 92 V CB -0.854 30.931 31.823 -0.063 0.000 0.667 92 V HN 0.570 nan 8.190 nan 0.000 0.457 93 G N -1.440 107.277 108.800 -0.138 0.000 2.448 93 G HA2 -0.170 3.791 3.960 0.001 0.000 0.218 93 G HA3 -0.170 3.791 3.960 0.001 0.000 0.218 93 G C 0.627 175.021 174.900 -0.844 0.000 1.135 93 G CA 0.536 45.382 45.100 -0.423 0.000 0.784 93 G HN 0.597 nan 8.290 nan 0.000 0.543 94 Y N -0.186 120.120 120.300 0.010 0.000 2.517 94 Y HA 0.394 4.944 4.550 0.001 0.000 0.330 94 Y C 1.616 177.572 175.900 0.093 0.000 0.917 94 Y CA -0.490 57.636 58.100 0.043 0.000 1.131 94 Y CB 0.695 39.175 38.460 0.034 0.000 1.175 94 Y HN 0.089 nan 8.280 nan 0.000 0.620 95 S N 0.229 115.984 115.700 0.093 0.000 2.420 95 S HA -0.185 4.285 4.470 0.001 0.000 0.237 95 S C 1.363 176.093 174.600 0.216 0.000 1.023 95 S CA 2.115 60.398 58.200 0.138 0.000 0.991 95 S CB -0.004 63.229 63.200 0.056 0.000 0.792 95 S HN 0.543 nan 8.310 nan 0.000 0.488 96 D N 0.519 121.023 120.400 0.172 0.000 2.339 96 D HA 0.155 4.795 4.640 0.001 0.000 0.217 96 D C -0.009 176.400 176.300 0.182 0.000 1.050 96 D CA 0.265 54.365 54.000 0.167 0.000 0.856 96 D CB -0.038 40.826 40.800 0.107 0.000 0.922 96 D HN 0.497 nan 8.370 nan 0.000 0.518 97 N N -0.157 118.675 118.700 0.220 0.000 2.547 97 N HA 0.054 4.794 4.740 0.001 0.000 0.285 97 N C -0.759 174.854 175.510 0.172 0.000 1.600 97 N CA -0.398 52.750 53.050 0.163 0.000 0.872 97 N CB 0.520 39.087 38.487 0.132 0.000 1.412 97 N HN -0.096 nan 8.380 nan 0.000 0.489 98 F N 2.761 122.732 119.950 0.035 0.000 2.533 98 F HA 0.092 4.620 4.527 0.001 0.000 0.378 98 F C 0.882 176.584 175.800 -0.165 0.000 1.070 98 F CA 0.365 58.325 58.000 -0.066 0.000 1.172 98 F CB 0.278 39.211 39.000 -0.111 0.000 1.085 98 F HN 0.212 nan 8.300 nan 0.000 0.552 99 Q N 2.959 122.371 119.800 -0.647 0.000 2.481 99 Q HA -0.298 4.042 4.340 0.001 0.000 0.258 99 Q C 0.938 176.720 176.000 -0.364 0.000 0.961 99 Q CA 1.194 56.593 55.803 -0.673 0.000 1.121 99 Q CB -1.772 26.337 28.738 -1.048 0.000 1.503 99 Q HN 0.762 nan 8.270 nan 0.000 0.544 100 D N 0.013 120.282 120.400 -0.218 0.000 2.158 100 D HA -0.120 4.520 4.640 0.001 0.000 0.197 100 D C 1.764 177.963 176.300 -0.167 0.000 0.995 100 D CA 1.673 55.587 54.000 -0.143 0.000 0.846 100 D CB -0.077 40.676 40.800 -0.078 0.000 0.941 100 D HN 0.549 nan 8.370 nan 0.000 0.456 101 A N 0.664 123.372 122.820 -0.186 0.000 1.883 101 A HA -0.208 4.113 4.320 0.001 0.000 0.217 101 A C 2.212 179.650 177.584 -0.242 0.000 1.186 101 A CA 1.882 53.810 52.037 -0.182 0.000 0.624 101 A CB -0.707 18.202 19.000 -0.152 0.000 0.822 101 A HN 0.300 nan 8.150 nan 0.000 0.444 102 M N -0.148 119.278 119.600 -0.290 0.000 2.108 102 M HA -0.108 4.372 4.480 0.001 0.000 0.261 102 M C 1.971 178.057 176.300 -0.358 0.000 1.066 102 M CA 2.095 57.197 55.300 -0.330 0.000 1.107 102 M CB -0.415 31.977 32.600 -0.347 0.000 1.356 102 M HN 0.358 nan 8.290 nan 0.000 0.406 103 G N 0.357 108.994 108.800 -0.272 0.000 2.408 103 G HA2 -0.131 3.829 3.960 0.001 0.000 0.217 103 G HA3 -0.131 3.829 3.960 0.001 0.000 0.217 103 G C 1.406 176.186 174.900 -0.200 0.000 1.150 103 G CA 0.947 45.912 45.100 -0.226 0.000 0.776 103 G HN 0.531 nan 8.290 nan 0.000 0.542 104 I N 0.292 120.765 120.570 -0.163 0.000 2.202 104 I HA -0.110 4.061 4.170 0.001 0.000 0.242 104 I C 2.697 178.776 176.117 -0.064 0.000 1.091 104 I CA 0.663 61.904 61.300 -0.099 0.000 1.368 104 I CB -0.186 37.748 38.000 -0.110 0.000 1.058 104 I HN 0.117 nan 8.210 nan 0.000 0.410 105 L N 0.166 121.304 121.223 -0.141 0.000 2.046 105 L HA -0.203 4.138 4.340 0.001 0.000 0.208 105 L C 2.735 179.481 176.870 -0.207 0.000 1.077 105 L CA 1.228 55.990 54.840 -0.131 0.000 0.747 105 L CB -0.650 41.248 42.059 -0.268 0.000 0.896 105 L HN 0.303 nan 8.230 nan 0.000 0.432 106 E N 0.668 120.568 120.200 -0.499 0.000 2.077 106 E HA -0.298 4.052 4.350 0.001 0.000 0.193 106 E C 1.967 178.397 176.600 -0.284 0.000 0.989 106 E CA 1.696 57.674 56.400 -0.704 0.000 0.800 106 E CB 0.080 29.171 29.700 -1.016 0.000 0.746 106 E HN 0.523 nan 8.360 nan 0.000 0.452 107 E N 0.261 120.346 120.200 -0.191 0.000 2.077 107 E HA -0.234 4.116 4.350 0.001 0.000 0.193 107 E C 2.082 178.642 176.600 -0.066 0.000 0.989 107 E CA 1.583 57.928 56.400 -0.092 0.000 0.800 107 E CB -0.019 29.650 29.700 -0.051 0.000 0.746 107 E HN -0.061 nan 8.360 nan 0.000 0.452 108 K N 0.832 121.198 120.400 -0.056 0.000 2.001 108 K HA -0.077 4.243 4.320 0.001 0.000 0.208 108 K C 1.935 178.434 176.600 -0.168 0.000 1.048 108 K CA 1.596 57.835 56.287 -0.080 0.000 0.932 108 K CB -0.375 32.070 32.500 -0.092 0.000 0.715 108 K HN 0.215 nan 8.250 nan 0.000 0.437 109 I N 0.923 121.347 120.570 -0.243 0.000 2.394 109 I HA -0.251 3.919 4.170 0.001 0.000 0.251 109 I C 2.137 178.061 176.117 -0.320 0.000 1.136 109 I CA 1.389 62.395 61.300 -0.491 0.000 1.425 109 I CB -0.395 37.264 38.000 -0.568 0.000 1.079 109 I HN 0.288 nan 8.210 nan 0.000 0.425 110 S N 0.368 115.989 115.700 -0.132 0.000 2.387 110 S HA -0.155 4.316 4.470 0.001 0.000 0.226 110 S C 2.109 176.694 174.600 -0.024 0.000 1.026 110 S CA 1.042 59.217 58.200 -0.041 0.000 0.972 110 S CB -0.722 62.479 63.200 0.001 0.000 0.814 110 S HN 0.534 nan 8.310 nan 0.000 0.477 111 S N 1.727 117.404 115.700 -0.038 0.000 2.507 111 S HA 0.148 4.618 4.470 0.001 0.000 0.235 111 S C 1.485 176.089 174.600 0.008 0.000 0.988 111 S CA 0.490 58.685 58.200 -0.009 0.000 0.944 111 S CB -0.790 62.404 63.200 -0.011 0.000 0.762 111 S HN 0.567 nan 8.310 nan 0.000 0.526 112 L N 0.816 122.038 121.223 -0.001 0.000 2.611 112 L HA 0.378 4.719 4.340 0.001 0.000 0.229 112 L C 1.706 178.656 176.870 0.133 0.000 1.137 112 L CA 0.325 55.215 54.840 0.083 0.000 0.901 112 L CB -0.301 41.861 42.059 0.172 0.000 1.098 112 L HN 0.600 nan 8.230 nan 0.000 0.456 113 G N -0.304 108.549 108.800 0.087 0.000 2.184 113 G HA2 -0.249 3.712 3.960 0.001 0.000 0.206 113 G HA3 -0.249 3.712 3.960 0.001 0.000 0.206 113 G C 0.308 175.280 174.900 0.120 0.000 0.995 113 G CA 0.183 45.345 45.100 0.102 0.000 0.651 113 G HN 0.413 nan 8.290 nan 0.000 0.511 114 S N -0.777 114.991 115.700 0.113 0.000 2.672 114 S HA 0.710 5.180 4.470 0.001 0.000 0.276 114 S C -0.091 174.579 174.600 0.117 0.000 1.207 114 S CA -0.124 58.153 58.200 0.129 0.000 1.002 114 S CB 2.120 65.384 63.200 0.107 0.000 0.998 114 S HN 0.623 nan 8.310 nan 0.000 0.542 115 Q N 0.591 120.480 119.800 0.148 0.000 2.333 115 Q HA 0.345 4.685 4.340 0.001 0.000 0.265 115 Q C -1.101 175.017 176.000 0.196 0.000 0.989 115 Q CA -0.468 55.434 55.803 0.165 0.000 0.842 115 Q CB 1.174 30.014 28.738 0.170 0.000 1.262 115 Q HN 0.766 nan 8.270 nan 0.000 0.451 116 T N 3.258 117.934 114.554 0.204 0.000 2.851 116 T HA 0.394 4.744 4.350 0.001 0.000 0.298 116 T C -0.206 174.598 174.700 0.172 0.000 0.977 116 T CA -0.392 61.826 62.100 0.196 0.000 1.126 116 T CB 0.683 69.621 68.868 0.117 0.000 0.916 116 T HN 0.491 nan 8.240 nan 0.000 0.529 117 V N -0.238 119.747 119.914 0.119 0.000 3.040 117 V HA 0.985 5.106 4.120 0.001 0.000 0.312 117 V C 0.591 176.693 176.094 0.014 0.000 1.115 117 V CA -0.412 61.949 62.300 0.101 0.000 0.998 117 V CB 1.297 33.166 31.823 0.076 0.000 1.042 117 V HN 1.096 nan 8.190 nan 0.000 0.433 118 G N 0.195 109.036 108.800 0.068 0.000 2.141 118 G HA2 -0.203 3.757 3.960 0.001 0.000 0.195 118 G HA3 -0.203 3.757 3.960 0.001 0.000 0.195 118 G C -0.347 174.824 174.900 0.451 0.000 1.012 118 G CA 0.041 45.234 45.100 0.155 0.000 0.696 118 G HN 1.192 nan 8.290 nan 0.000 0.508 119 Y N -0.617 119.902 120.300 0.364 0.000 2.702 119 Y HA 0.337 4.888 4.550 0.001 0.000 0.336 119 Y C 1.027 177.245 175.900 0.529 0.000 1.235 119 Y CA 0.484 58.810 58.100 0.376 0.000 1.492 119 Y CB 0.526 39.122 38.460 0.226 0.000 1.308 119 Y HN 0.334 nan 8.280 nan 0.000 0.589 120 W N 6.233 127.774 121.300 0.401 0.000 2.785 120 W HA 0.311 4.972 4.660 0.001 0.000 0.333 120 W C -2.749 173.960 176.519 0.316 0.000 1.062 120 W CA -2.511 55.041 57.345 0.346 0.000 1.233 120 W CB 2.337 31.955 29.460 0.264 0.000 1.413 120 W HN 0.337 nan 8.180 nan 0.000 0.489 121 P HA 0.024 nan 4.420 nan 0.000 0.274 121 P C 0.648 177.936 177.300 -0.020 0.000 1.231 121 P CA 0.200 63.206 63.100 -0.156 0.000 0.790 121 P CB 1.243 32.793 31.700 -0.251 0.000 0.951 122 I N -2.468 118.105 120.570 0.005 0.000 3.684 122 I HA 0.192 4.362 4.170 0.001 0.000 0.304 122 I C 0.104 176.439 176.117 0.364 0.000 1.278 122 I CA -0.025 61.351 61.300 0.127 0.000 1.272 122 I CB -0.544 37.403 38.000 -0.087 0.000 1.029 122 I HN 0.045 nan 8.210 nan 0.000 0.458 123 E N 2.302 122.625 120.200 0.204 0.000 2.415 123 E HA 0.362 4.712 4.350 0.001 0.000 0.263 123 E C 1.134 177.862 176.600 0.214 0.000 0.995 123 E CA 1.318 57.809 56.400 0.153 0.000 0.915 123 E CB 0.639 30.360 29.700 0.034 0.000 0.951 123 E HN 0.500 nan 8.360 nan 0.000 0.449 124 G N 1.767 110.647 108.800 0.133 0.000 2.213 124 G HA2 -0.268 3.693 3.960 0.001 0.000 0.236 124 G HA3 -0.268 3.693 3.960 0.001 0.000 0.236 124 G C -0.335 174.539 174.900 -0.043 0.000 0.991 124 G CA -0.175 44.928 45.100 0.005 0.000 0.629 124 G HN 0.394 nan 8.290 nan 0.000 0.517 125 Y N 0.458 120.892 120.300 0.223 0.000 2.534 125 Y HA 0.658 5.208 4.550 0.001 0.000 0.329 125 Y C 0.038 176.055 175.900 0.196 0.000 1.154 125 Y CA -0.787 57.491 58.100 0.297 0.000 1.192 125 Y CB 1.738 40.586 38.460 0.646 0.000 1.275 125 Y HN 0.082 nan 8.280 nan 0.000 0.491 126 D N 1.629 122.226 120.400 0.328 0.000 2.602 126 D HA 0.446 5.087 4.640 0.001 0.000 0.245 126 D C -1.635 174.753 176.300 0.147 0.000 1.325 126 D CA -0.298 53.765 54.000 0.104 0.000 0.952 126 D CB 0.382 41.195 40.800 0.021 0.000 1.317 126 D HN 0.316 nan 8.370 nan 0.000 0.577 127 F N 1.589 121.543 119.950 0.007 0.000 2.713 127 F HA 0.532 5.060 4.527 0.001 0.000 0.311 127 F C 0.055 175.878 175.800 0.038 0.000 1.141 127 F CA -0.935 57.064 58.000 -0.001 0.000 0.939 127 F CB 0.683 39.706 39.000 0.038 0.000 1.325 127 F HN -0.006 nan 8.300 nan 0.000 0.453 128 N N -0.153 118.623 118.700 0.125 0.000 2.349 128 N HA 0.099 4.839 4.740 0.001 0.000 0.180 128 N C -0.454 175.136 175.510 0.133 0.000 1.024 128 N CA 0.824 53.893 53.050 0.031 0.000 0.869 128 N CB 0.164 38.681 38.487 0.049 0.000 1.022 128 N HN 0.620 nan 8.380 nan 0.000 0.433 129 E N -0.277 120.121 120.200 0.330 0.000 2.367 129 E HA 0.448 4.799 4.350 0.001 0.000 0.273 129 E C -1.206 175.635 176.600 0.401 0.000 0.903 129 E CA -0.454 56.133 56.400 0.312 0.000 0.764 129 E CB 2.758 32.561 29.700 0.171 0.000 1.252 129 E HN -0.074 nan 8.360 nan 0.000 0.446 130 S N 0.556 116.428 115.700 0.287 0.000 2.548 130 S HA 0.242 4.713 4.470 0.001 0.000 0.278 130 S C -0.349 174.305 174.600 0.089 0.000 1.150 130 S CA -0.580 57.718 58.200 0.163 0.000 0.907 130 S CB 1.017 64.285 63.200 0.112 0.000 1.108 130 S HN 0.460 nan 8.310 nan 0.000 0.459 131 K N 2.192 122.606 120.400 0.024 0.000 2.487 131 K HA 0.208 4.529 4.320 0.001 0.000 0.192 131 K C 1.237 177.822 176.600 -0.026 0.000 1.027 131 K CA 0.705 56.990 56.287 -0.004 0.000 1.054 131 K CB 0.108 32.590 32.500 -0.031 0.000 0.824 131 K HN 0.560 nan 8.250 nan 0.000 0.510 132 A N 1.031 123.840 122.820 -0.018 0.000 2.415 132 A HA 0.162 4.482 4.320 0.001 0.000 0.248 132 A C 0.176 177.821 177.584 0.101 0.000 1.299 132 A CA -0.142 51.890 52.037 -0.009 0.000 0.899 132 A CB 0.350 19.306 19.000 -0.073 0.000 0.997 132 A HN -0.029 nan 8.150 nan 0.000 0.506 133 V N 0.465 120.415 119.914 0.060 0.000 2.435 133 V HA 0.555 4.676 4.120 0.001 0.000 0.290 133 V C 0.084 176.202 176.094 0.040 0.000 1.030 133 V CA -0.623 61.689 62.300 0.019 0.000 0.881 133 V CB 1.537 33.342 31.823 -0.030 0.000 0.983 133 V HN 0.545 nan 8.190 nan 0.000 0.445 134 R N 4.107 124.645 120.500 0.062 0.000 2.533 134 R HA 0.375 4.715 4.340 0.001 0.000 0.288 134 R C 0.077 176.385 176.300 0.013 0.000 1.039 134 R CA -0.491 55.644 56.100 0.058 0.000 0.909 134 R CB 0.793 31.170 30.300 0.129 0.000 1.195 134 R HN 0.766 nan 8.270 nan 0.000 0.438 135 N N 3.250 121.940 118.700 -0.018 0.000 2.735 135 N HA -0.280 4.460 4.740 0.001 0.000 0.248 135 N C -0.841 174.640 175.510 -0.048 0.000 1.083 135 N CA 1.503 54.525 53.050 -0.045 0.000 0.703 135 N CB -1.241 37.196 38.487 -0.084 0.000 1.005 135 N HN 1.000 nan 8.380 nan 0.000 0.550 136 N N -1.444 117.230 118.700 -0.045 0.000 2.747 136 N HA -0.247 4.493 4.740 0.001 0.000 0.249 136 N C -1.390 174.072 175.510 -0.080 0.000 1.107 136 N CA 1.458 54.468 53.050 -0.065 0.000 0.707 136 N CB -0.475 37.977 38.487 -0.059 0.000 1.054 136 N HN 0.734 nan 8.380 nan 0.000 0.555 137 Q N -0.436 119.331 119.800 -0.055 0.000 2.421 137 Q HA 0.388 4.728 4.340 0.001 0.000 0.280 137 Q C -0.962 175.065 176.000 0.046 0.000 1.085 137 Q CA -0.668 55.137 55.803 0.004 0.000 0.807 137 Q CB 1.193 30.006 28.738 0.125 0.000 1.405 137 Q HN 0.075 nan 8.270 nan 0.000 0.419 138 F N 0.676 120.725 119.950 0.165 0.000 2.418 138 F HA 0.024 4.551 4.527 0.001 0.000 0.341 138 F C 1.507 177.409 175.800 0.170 0.000 1.120 138 F CA -0.393 57.659 58.000 0.087 0.000 1.232 138 F CB 0.942 39.955 39.000 0.021 0.000 1.175 138 F HN 0.439 nan 8.300 nan 0.000 0.569 139 V N 0.326 120.387 119.914 0.245 0.000 3.444 139 V HA 0.370 4.491 4.120 0.001 0.000 0.271 139 V C 0.705 176.773 176.094 -0.044 0.000 1.188 139 V CA 1.118 63.405 62.300 -0.023 0.000 1.168 139 V CB -1.283 30.444 31.823 -0.161 0.000 0.810 139 V HN 0.824 nan 8.190 nan 0.000 0.500 140 G N -0.670 108.192 108.800 0.104 0.000 2.548 140 G HA2 0.476 4.437 3.960 0.001 0.000 0.301 140 G HA3 0.476 4.437 3.960 0.001 0.000 0.301 140 G C -1.670 173.115 174.900 -0.191 0.000 1.349 140 G CA -0.646 44.518 45.100 0.106 0.000 0.792 140 G HN 0.231 nan 8.290 nan 0.000 0.481 141 L N 1.466 122.230 121.223 -0.764 0.000 2.433 141 L HA 0.632 4.973 4.340 0.001 0.000 0.275 141 L C 0.767 177.159 176.870 -0.797 0.000 1.128 141 L CA -0.119 53.964 54.840 -1.262 0.000 0.875 141 L CB 0.216 41.003 42.059 -2.119 0.000 1.171 141 L HN 0.860 nan 8.230 nan 0.000 0.463 142 A N 7.209 129.591 122.820 -0.731 0.000 2.260 142 A HA 0.580 4.900 4.320 0.001 0.000 0.312 142 A C -0.363 177.075 177.584 -0.242 0.000 1.321 142 A CA -0.578 51.037 52.037 -0.704 0.000 0.928 142 A CB -0.166 17.960 19.000 -1.456 0.000 1.158 142 A HN 0.600 nan 8.150 nan 0.000 0.542 143 I N 2.085 122.530 120.570 -0.208 0.000 2.498 143 I HA 0.398 4.568 4.170 0.001 0.000 0.301 143 I C -0.526 175.630 176.117 0.066 0.000 0.984 143 I CA -0.332 60.939 61.300 -0.050 0.000 1.204 143 I CB 1.847 39.794 38.000 -0.089 0.000 1.362 143 I HN 0.607 nan 8.210 nan 0.000 0.471 144 D N 4.840 125.315 120.400 0.125 0.000 2.358 144 D HA 0.168 4.809 4.640 0.001 0.000 0.253 144 D C 0.507 176.848 176.300 0.069 0.000 1.288 144 D CA -0.200 53.892 54.000 0.153 0.000 0.950 144 D CB 1.159 42.104 40.800 0.242 0.000 1.197 144 D HN 0.362 nan 8.370 nan 0.000 0.550 145 E N 1.444 121.671 120.200 0.044 0.000 2.299 145 E HA -0.057 4.293 4.350 0.001 0.000 0.193 145 E C 0.635 177.250 176.600 0.026 0.000 0.998 145 E CA 0.469 56.885 56.400 0.026 0.000 0.851 145 E CB 0.540 30.253 29.700 0.022 0.000 0.795 145 E HN 0.547 nan 8.360 nan 0.000 0.492 146 D N 0.645 121.064 120.400 0.032 0.000 2.149 146 D HA -0.063 4.577 4.640 0.001 0.000 0.201 146 D C 1.296 177.606 176.300 0.018 0.000 0.972 146 D CA 0.843 54.859 54.000 0.027 0.000 0.835 146 D CB 0.119 40.938 40.800 0.032 0.000 0.966 146 D HN 0.174 nan 8.370 nan 0.000 0.476 147 N N -0.212 118.498 118.700 0.016 0.000 2.317 147 N HA 0.039 4.779 4.740 0.001 0.000 0.199 147 N C 0.191 175.696 175.510 -0.009 0.000 1.145 147 N CA 0.146 53.195 53.050 -0.002 0.000 0.882 147 N CB 0.809 39.286 38.487 -0.017 0.000 1.113 147 N HN 0.174 nan 8.380 nan 0.000 0.486 148 Q N 0.946 120.745 119.800 -0.002 0.000 2.470 148 Q HA 0.227 4.567 4.340 0.001 0.000 0.389 148 Q C -1.925 174.071 176.000 -0.006 0.000 0.888 148 Q CA -1.300 54.494 55.803 -0.016 0.000 1.106 148 Q CB 1.438 30.150 28.738 -0.043 0.000 1.368 148 Q HN 0.147 nan 8.270 nan 0.000 0.403 149 P HA -0.183 nan 4.420 nan 0.000 0.219 149 P C 0.268 177.566 177.300 -0.003 0.000 1.146 149 P CA 1.158 64.258 63.100 0.001 0.000 0.808 149 P CB 0.410 32.112 31.700 0.003 0.000 0.779 150 D N -0.411 119.986 120.400 -0.005 0.000 2.348 150 D HA 0.019 4.660 4.640 0.001 0.000 0.216 150 D C 1.902 178.202 176.300 -0.001 0.000 0.970 150 D CA 0.645 54.644 54.000 -0.003 0.000 0.889 150 D CB 0.033 40.831 40.800 -0.004 0.000 0.912 150 D HN 0.300 nan 8.370 nan 0.000 0.524 151 L N 0.229 121.450 121.223 -0.003 0.000 2.529 151 L HA 0.008 4.349 4.340 0.001 0.000 0.223 151 L C 2.262 179.141 176.870 0.015 0.000 1.113 151 L CA 0.301 55.146 54.840 0.008 0.000 0.861 151 L CB -0.205 41.849 42.059 -0.008 0.000 1.012 151 L HN -0.103 nan 8.230 nan 0.000 0.461 152 T N 0.264 114.817 114.554 -0.003 0.000 2.607 152 T HA -0.287 4.064 4.350 0.001 0.000 0.267 152 T C 1.901 176.583 174.700 -0.029 0.000 1.049 152 T CA 1.810 63.896 62.100 -0.024 0.000 1.162 152 T CB -0.107 68.743 68.868 -0.029 0.000 0.863 152 T HN 0.246 nan 8.240 nan 0.000 0.424 153 K N 0.885 121.275 120.400 -0.017 0.000 2.034 153 K HA -0.236 4.085 4.320 0.001 0.000 0.214 153 K C 2.273 178.872 176.600 -0.001 0.000 1.051 153 K CA 2.073 58.351 56.287 -0.016 0.000 0.931 153 K CB -0.240 32.256 32.500 -0.008 0.000 0.715 153 K HN 0.220 nan 8.250 nan 0.000 0.446 154 N N 0.071 118.786 118.700 0.025 0.000 2.188 154 N HA -0.098 4.642 4.740 0.001 0.000 0.184 154 N C 1.704 177.277 175.510 0.105 0.000 1.018 154 N CA 1.089 54.176 53.050 0.062 0.000 0.858 154 N CB 0.114 38.647 38.487 0.077 0.000 0.989 154 N HN 0.165 nan 8.380 nan 0.000 0.426 155 R N -0.079 120.476 120.500 0.091 0.000 2.081 155 R HA -0.037 4.304 4.340 0.001 0.000 0.235 155 R C 2.063 178.284 176.300 -0.132 0.000 1.131 155 R CA 1.345 57.486 56.100 0.068 0.000 0.960 155 R CB -0.309 29.983 30.300 -0.013 0.000 0.856 155 R HN 0.338 nan 8.270 nan 0.000 0.436 156 I N 0.855 121.357 120.570 -0.113 0.000 2.202 156 I HA -0.289 3.881 4.170 0.001 0.000 0.242 156 I C 2.127 178.235 176.117 -0.015 0.000 1.091 156 I CA 1.429 62.671 61.300 -0.097 0.000 1.368 156 I CB -0.217 37.717 38.000 -0.109 0.000 1.058 156 I HN 0.129 nan 8.210 nan 0.000 0.410 157 K N 0.239 120.634 120.400 -0.008 0.000 2.032 157 K HA -0.149 4.171 4.320 0.001 0.000 0.209 157 K C 2.107 178.721 176.600 0.023 0.000 1.048 157 K CA 2.002 58.282 56.287 -0.012 0.000 0.927 157 K CB -0.446 32.054 32.500 -0.000 0.000 0.712 157 K HN 0.325 nan 8.250 nan 0.000 0.441 158 T N 0.336 114.963 114.554 0.122 0.000 2.737 158 T HA -0.182 4.169 4.350 0.001 0.000 0.265 158 T C 1.341 176.200 174.700 0.264 0.000 1.038 158 T CA 1.239 63.473 62.100 0.223 0.000 1.144 158 T CB -0.339 68.776 68.868 0.412 0.000 0.866 158 T HN 0.414 nan 8.240 nan 0.000 0.434 159 W N 1.813 123.104 121.300 -0.016 0.000 2.335 159 W HA -0.150 4.510 4.660 0.000 0.000 0.311 159 W C 2.126 178.551 176.519 -0.158 0.000 1.213 159 W CA 0.586 57.862 57.345 -0.114 0.000 1.274 159 W CB -0.754 28.416 29.460 -0.483 0.000 1.148 159 W HN -0.035 nan 8.180 nan 0.000 0.498 160 V N 0.310 120.120 119.914 -0.174 0.000 2.343 160 V HA -0.338 3.783 4.120 0.001 0.000 0.247 160 V C 2.408 178.183 176.094 -0.532 0.000 1.051 160 V CA 2.231 64.187 62.300 -0.574 0.000 1.036 160 V CB -1.293 30.171 31.823 -0.598 0.000 0.654 160 V HN 0.157 nan 8.190 nan 0.000 0.451 161 S N -0.477 115.057 115.700 -0.278 0.000 2.359 161 S HA -0.305 4.166 4.470 0.001 0.000 0.224 161 S C 1.986 176.474 174.600 -0.185 0.000 1.035 161 S CA 1.824 59.908 58.200 -0.194 0.000 1.018 161 S CB -0.334 62.818 63.200 -0.080 0.000 0.876 161 S HN 0.694 nan 8.310 nan 0.000 0.448 162 Q N 0.435 120.142 119.800 -0.155 0.000 2.119 162 Q HA 0.053 4.393 4.340 0.001 0.000 0.201 162 Q C 2.227 178.063 176.000 -0.272 0.000 0.972 162 Q CA 0.868 56.589 55.803 -0.137 0.000 0.847 162 Q CB -0.288 28.437 28.738 -0.021 0.000 0.903 162 Q HN 0.440 nan 8.270 nan 0.000 0.433 163 L N 0.781 121.714 121.223 -0.483 0.000 2.046 163 L HA -0.224 4.116 4.340 0.001 0.000 0.208 163 L C 2.263 178.858 176.870 -0.457 0.000 1.077 163 L CA 1.264 55.715 54.840 -0.648 0.000 0.747 163 L CB -0.308 41.226 42.059 -0.875 0.000 0.896 163 L HN 0.226 nan 8.230 nan 0.000 0.432 164 K N -0.254 119.972 120.400 -0.289 0.000 2.077 164 K HA -0.228 4.092 4.320 0.001 0.000 0.213 164 K C 2.149 178.710 176.600 -0.066 0.000 1.051 164 K CA 2.054 58.293 56.287 -0.081 0.000 0.929 164 K CB -0.261 32.174 32.500 -0.108 0.000 0.715 164 K HN 0.324 nan 8.250 nan 0.000 0.451 165 S N 1.446 117.084 115.700 -0.103 0.000 2.359 165 S HA -0.171 4.300 4.470 0.001 0.000 0.223 165 S C 1.708 176.276 174.600 -0.055 0.000 1.039 165 S CA 1.260 59.425 58.200 -0.060 0.000 1.042 165 S CB -0.315 62.852 63.200 -0.054 0.000 0.915 165 S HN 0.282 nan 8.310 nan 0.000 0.439 166 E N 0.513 120.637 120.200 -0.128 0.000 2.204 166 E HA -0.027 4.323 4.350 0.001 0.000 0.195 166 E C 0.741 177.358 176.600 0.029 0.000 0.990 166 E CA 0.733 57.078 56.400 -0.092 0.000 0.821 166 E CB -0.209 29.356 29.700 -0.225 0.000 0.750 166 E HN 0.507 nan 8.360 nan 0.000 0.477 167 F N 0.085 119.880 119.950 -0.258 0.000 2.645 167 F HA 0.305 4.833 4.527 0.001 0.000 0.300 167 F C 1.403 176.920 175.800 -0.473 0.000 1.115 167 F CA -0.293 57.328 58.000 -0.631 0.000 1.355 167 F CB -0.188 38.498 39.000 -0.522 0.000 1.026 167 F HN -0.031 nan 8.300 nan 0.000 0.536 168 G N 1.330 110.110 108.800 -0.032 0.000 2.305 168 G HA2 -0.298 3.662 3.960 0.001 0.000 0.287 168 G HA3 -0.298 3.662 3.960 0.001 0.000 0.287 168 G C 0.079 174.995 174.900 0.027 0.000 1.036 168 G CA 0.392 45.502 45.100 0.015 0.000 0.887 168 G HN 0.360 nan 8.290 nan 0.000 0.505 169 L N 0.000 121.246 121.223 0.039 0.000 2.949 169 L HA 0.000 4.340 4.340 0.001 0.000 0.249 169 L CA 0.000 54.875 54.840 0.058 0.000 0.813 169 L CB 0.000 42.131 42.059 0.120 0.000 0.961 169 L HN 0.000 nan 8.230 nan 0.000 0.502