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 2zgs_1_B DATA FIRST_RESID 1 DATA SEQUENCE QGVNIYNISA GTSVDLAAPV TTGDIVTFFS SALNLNAGAG NPNNTTANLF DATA SEQUENCE AENGAYLLHI AFRLQENVII FNSRQPDGPW LVEQRVSDVA NQFAGIDGKA DATA SEQUENCE MVTVFDHGDK YQVVINEKTV IQYTKQISGL TSSLSYNATE ETSIFSTVVE DATA SEQUENCE AVTYTGLA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.034 176.000 0.057 0.000 1.003 1 Q CA 0.000 55.842 55.803 0.065 0.000 1.022 1 Q CB 0.000 28.786 28.738 0.079 0.000 1.108 2 G N -0.262 108.575 108.800 0.061 0.000 2.690 2 G HA2 0.722 4.688 3.960 0.010 0.000 0.293 2 G HA3 0.722 4.688 3.960 0.010 0.000 0.293 2 G C -1.567 173.331 174.900 -0.003 0.000 1.399 2 G CA -0.688 44.428 45.100 0.028 0.000 0.890 2 G HN 0.345 nan 8.290 nan 0.000 0.485 3 V N 1.652 121.530 119.914 -0.061 0.000 2.495 3 V HA 0.548 4.674 4.120 0.010 0.000 0.298 3 V C -0.640 175.349 176.094 -0.176 0.000 1.031 3 V CA -1.027 61.161 62.300 -0.185 0.000 0.871 3 V CB 1.718 33.429 31.823 -0.186 0.000 0.988 3 V HN 0.693 nan 8.190 nan 0.000 0.432 4 N N 4.146 122.722 118.700 -0.207 0.000 2.249 4 N HA 0.631 5.378 4.740 0.010 0.000 0.296 4 N C -1.327 173.998 175.510 -0.308 0.000 1.051 4 N CA -0.418 52.487 53.050 -0.242 0.000 0.815 4 N CB 2.953 41.379 38.487 -0.102 0.000 1.487 4 N HN 0.499 nan 8.380 nan 0.000 0.475 5 I N 2.265 122.555 120.570 -0.466 0.000 2.433 5 I HA 0.386 4.562 4.170 0.010 0.000 0.292 5 I C -1.165 174.649 176.117 -0.505 0.000 1.001 5 I CA -0.692 60.408 61.300 -0.333 0.000 1.119 5 I CB 0.958 38.822 38.000 -0.227 0.000 1.289 5 I HN 0.340 nan 8.210 nan 0.000 0.438 6 Y N 3.407 123.674 120.300 -0.054 0.000 2.373 6 Y HA 0.360 4.916 4.550 0.009 0.000 0.336 6 Y C -0.270 175.638 175.900 0.012 0.000 0.979 6 Y CA -0.891 57.199 58.100 -0.018 0.000 1.080 6 Y CB 1.375 39.828 38.460 -0.011 0.000 1.190 6 Y HN 0.456 nan 8.280 nan 0.000 0.446 7 N N 4.237 123.027 118.700 0.150 0.000 2.500 7 N HA 0.356 5.102 4.740 0.010 0.000 0.236 7 N C -1.253 174.356 175.510 0.165 0.000 1.022 7 N CA -0.437 52.687 53.050 0.123 0.000 0.935 7 N CB 0.725 39.253 38.487 0.068 0.000 1.147 7 N HN 0.348 nan 8.380 nan 0.000 0.512 8 I N 1.962 122.657 120.570 0.209 0.000 2.297 8 I HA 0.172 4.348 4.170 0.010 0.000 0.291 8 I C 0.588 176.894 176.117 0.315 0.000 1.033 8 I CA -0.381 61.074 61.300 0.260 0.000 1.253 8 I CB 0.232 38.434 38.000 0.337 0.000 1.396 8 I HN 0.304 nan 8.210 nan 0.000 0.476 9 S N 4.456 120.289 115.700 0.222 0.000 2.576 9 S HA 0.468 4.944 4.470 0.010 0.000 0.276 9 S C 0.753 175.444 174.600 0.152 0.000 1.339 9 S CA -0.671 57.646 58.200 0.195 0.000 1.039 9 S CB 1.121 64.385 63.200 0.106 0.000 0.902 9 S HN 0.766 nan 8.310 nan 0.000 0.516 10 A N 1.661 124.507 122.820 0.043 0.000 2.565 10 A HA 0.454 4.780 4.320 0.010 0.000 0.237 10 A C 1.487 178.943 177.584 -0.214 0.000 1.053 10 A CA 0.319 52.115 52.037 -0.401 0.000 0.755 10 A CB -1.080 17.697 19.000 -0.371 0.000 0.980 10 A HN 1.913 nan 8.150 nan 0.000 0.506 11 G N 1.493 110.146 108.800 -0.244 0.000 2.136 11 G HA2 -0.068 3.898 3.960 0.010 0.000 0.242 11 G HA3 -0.068 3.898 3.960 0.010 0.000 0.242 11 G C 0.407 175.294 174.900 -0.022 0.000 0.989 11 G CA 1.172 46.215 45.100 -0.095 0.000 0.682 11 G HN 2.413 nan 8.290 nan 0.000 0.522 12 T N -2.354 112.207 114.554 0.011 0.000 2.907 12 T HA 0.873 5.229 4.350 0.010 0.000 0.290 12 T C -0.052 174.695 174.700 0.078 0.000 1.066 12 T CA 0.452 62.576 62.100 0.041 0.000 1.012 12 T CB 2.337 71.236 68.868 0.053 0.000 1.184 12 T HN 1.564 nan 8.240 nan 0.000 0.522 13 S N -0.448 115.279 115.700 0.044 0.000 2.667 13 S HA 0.879 5.355 4.470 0.010 0.000 0.292 13 S C -0.592 174.024 174.600 0.028 0.000 1.126 13 S CA -0.501 57.723 58.200 0.040 0.000 0.881 13 S CB 1.307 64.453 63.200 -0.090 0.000 1.132 13 S HN 1.868 nan 8.310 nan 0.000 0.492 14 V N -1.725 118.198 119.914 0.015 0.000 2.888 14 V HA 0.632 4.759 4.120 0.010 0.000 0.309 14 V C -1.580 174.478 176.094 -0.061 0.000 1.114 14 V CA -0.889 61.412 62.300 0.002 0.000 0.940 14 V CB 1.876 33.721 31.823 0.037 0.000 1.021 14 V HN 0.915 nan 8.190 nan 0.000 0.426 15 D N 3.599 123.986 120.400 -0.022 0.000 2.225 15 D HA 0.473 5.120 4.640 0.010 0.000 0.248 15 D C -0.124 176.167 176.300 -0.015 0.000 1.096 15 D CA -0.046 53.938 54.000 -0.028 0.000 0.863 15 D CB 2.223 43.023 40.800 0.001 0.000 1.156 15 D HN 0.556 nan 8.370 nan 0.000 0.450 16 L N 1.743 122.922 121.223 -0.073 0.000 2.416 16 L HA 0.156 4.502 4.340 0.010 0.000 0.272 16 L C 1.598 178.540 176.870 0.121 0.000 1.161 16 L CA -0.421 54.399 54.840 -0.033 0.000 0.845 16 L CB 0.975 42.980 42.059 -0.091 0.000 1.119 16 L HN 0.462 nan 8.230 nan 0.000 0.464 17 A N 3.199 126.167 122.820 0.246 0.000 1.968 17 A HA 0.256 4.582 4.320 0.010 0.000 0.217 17 A C 1.024 178.665 177.584 0.095 0.000 1.169 17 A CA 1.173 53.294 52.037 0.139 0.000 0.638 17 A CB -0.049 19.015 19.000 0.108 0.000 0.812 17 A HN 0.732 nan 8.150 nan 0.000 0.446 18 A N 0.767 123.654 122.820 0.112 0.000 2.335 18 A HA 0.639 4.965 4.320 0.010 0.000 0.304 18 A C -2.818 174.806 177.584 0.066 0.000 1.118 18 A CA -1.819 50.263 52.037 0.074 0.000 0.757 18 A CB 0.812 19.851 19.000 0.065 0.000 1.188 18 A HN 0.183 nan 8.150 nan 0.000 0.460 19 P HA 0.183 nan 4.420 nan 0.000 0.269 19 P C -0.462 176.870 177.300 0.053 0.000 1.215 19 P CA 0.046 63.174 63.100 0.047 0.000 0.780 19 P CB 1.031 32.760 31.700 0.048 0.000 0.898 20 V N 2.678 122.624 119.914 0.054 0.000 2.333 20 V HA 0.285 4.411 4.120 0.010 0.000 0.274 20 V C 0.949 177.100 176.094 0.094 0.000 1.028 20 V CA 0.262 62.604 62.300 0.069 0.000 0.851 20 V CB 0.759 32.615 31.823 0.055 0.000 1.000 20 V HN 0.743 nan 8.190 nan 0.000 0.456 21 T N 2.992 117.601 114.554 0.092 0.000 2.718 21 T HA 0.341 4.697 4.350 0.010 0.000 0.267 21 T C 0.205 174.963 174.700 0.095 0.000 0.957 21 T CA -0.329 61.825 62.100 0.091 0.000 1.025 21 T CB 1.604 70.515 68.868 0.072 0.000 1.355 21 T HN 0.583 nan 8.240 nan 0.000 0.572 22 T N 1.476 116.077 114.554 0.078 0.000 2.866 22 T HA 0.399 4.755 4.350 0.010 0.000 0.293 22 T C 1.278 176.043 174.700 0.109 0.000 1.005 22 T CA 1.252 63.403 62.100 0.084 0.000 1.162 22 T CB -0.187 68.718 68.868 0.062 0.000 0.968 22 T HN 1.164 nan 8.240 nan 0.000 0.530 23 G N 3.321 112.213 108.800 0.153 0.000 2.194 23 G HA2 -0.188 3.778 3.960 0.010 0.000 0.236 23 G HA3 -0.188 3.778 3.960 0.010 0.000 0.236 23 G C -0.090 174.915 174.900 0.174 0.000 0.987 23 G CA -0.233 44.971 45.100 0.174 0.000 0.635 23 G HN 0.653 nan 8.290 nan 0.000 0.520 24 D N 0.074 120.562 120.400 0.147 0.000 2.387 24 D HA 0.740 5.386 4.640 0.010 0.000 0.251 24 D C 0.741 177.105 176.300 0.108 0.000 1.141 24 D CA 0.085 54.165 54.000 0.132 0.000 0.987 24 D CB 1.275 42.140 40.800 0.109 0.000 1.116 24 D HN 0.341 nan 8.370 nan 0.000 0.491 25 I N 0.042 120.661 120.570 0.081 0.000 2.769 25 I HA 0.385 4.562 4.170 0.010 0.000 0.298 25 I C -0.960 175.149 176.117 -0.013 0.000 1.128 25 I CA -1.061 60.210 61.300 -0.049 0.000 1.031 25 I CB 2.603 40.528 38.000 -0.126 0.000 1.235 25 I HN -0.060 nan 8.210 nan 0.000 0.423 26 V N 4.042 123.871 119.914 -0.140 0.000 2.686 26 V HA 0.645 4.772 4.120 0.010 0.000 0.306 26 V C -0.945 174.981 176.094 -0.280 0.000 1.065 26 V CA 0.144 62.323 62.300 -0.201 0.000 0.894 26 V CB 2.376 34.036 31.823 -0.272 0.000 1.004 26 V HN 0.834 nan 8.190 nan 0.000 0.424 27 T N 7.308 121.675 114.554 -0.313 0.000 2.841 27 T HA 0.603 4.960 4.350 0.010 0.000 0.285 27 T C -1.021 173.352 174.700 -0.544 0.000 0.991 27 T CA -0.026 61.831 62.100 -0.405 0.000 0.966 27 T CB 0.974 69.563 68.868 -0.465 0.000 0.962 27 T HN 0.401 nan 8.240 nan 0.000 0.438 28 F N 2.848 122.569 119.950 -0.382 0.000 2.405 28 F HA 0.570 5.103 4.527 0.009 0.000 0.355 28 F C -0.195 175.299 175.800 -0.509 0.000 1.121 28 F CA -1.079 56.744 58.000 -0.294 0.000 1.112 28 F CB 0.588 39.464 39.000 -0.206 0.000 1.126 28 F HN 0.454 nan 8.300 nan 0.000 0.481 29 F N 1.692 121.602 119.950 -0.068 0.000 2.427 29 F HA 0.414 4.945 4.527 0.007 0.000 0.346 29 F C 0.388 176.028 175.800 -0.266 0.000 1.120 29 F CA -0.630 57.279 58.000 -0.150 0.000 1.033 29 F CB 1.752 40.697 39.000 -0.092 0.000 1.126 29 F HN 0.309 nan 8.300 nan 0.000 0.462 30 S N 1.103 116.642 115.700 -0.269 0.000 2.454 30 S HA 0.309 4.785 4.470 0.010 0.000 0.306 30 S C 0.566 175.075 174.600 -0.152 0.000 1.100 30 S CA -0.603 57.370 58.200 -0.377 0.000 1.087 30 S CB 0.896 63.541 63.200 -0.925 0.000 1.019 30 S HN 0.673 nan 8.310 nan 0.000 0.480 31 S N 3.152 118.806 115.700 -0.076 0.000 2.710 31 S HA 0.594 5.070 4.470 0.010 0.000 0.224 31 S C 0.371 174.959 174.600 -0.021 0.000 0.948 31 S CA -0.032 58.151 58.200 -0.029 0.000 0.949 31 S CB -0.376 62.816 63.200 -0.014 0.000 0.778 31 S HN 1.084 nan 8.310 nan 0.000 0.498 32 A N 0.299 123.100 122.820 -0.031 0.000 2.601 32 A HA 0.758 5.084 4.320 0.010 0.000 0.291 32 A C -1.908 175.676 177.584 0.000 0.000 1.075 32 A CA -0.805 51.227 52.037 -0.007 0.000 0.671 32 A CB 1.156 20.164 19.000 0.012 0.000 1.277 32 A HN 0.690 nan 8.150 nan 0.000 0.417 33 L N 1.554 122.761 121.223 -0.027 0.000 2.568 33 L HA 0.516 4.862 4.340 0.010 0.000 0.262 33 L C -1.420 175.384 176.870 -0.110 0.000 0.980 33 L CA -0.183 54.600 54.840 -0.095 0.000 0.882 33 L CB 1.460 43.430 42.059 -0.149 0.000 1.198 33 L HN 0.672 nan 8.230 nan 0.000 0.425 34 N N 5.244 123.870 118.700 -0.122 0.000 2.621 34 N HA 0.331 5.077 4.740 0.010 0.000 0.237 34 N C 0.156 175.586 175.510 -0.132 0.000 0.997 34 N CA -0.283 52.707 53.050 -0.100 0.000 0.918 34 N CB 1.045 39.494 38.487 -0.065 0.000 1.122 34 N HN 0.757 nan 8.380 nan 0.000 0.510 35 L N 1.825 122.978 121.223 -0.116 0.000 2.627 35 L HA 0.204 4.551 4.340 0.010 0.000 0.232 35 L C 0.666 177.500 176.870 -0.061 0.000 1.150 35 L CA 0.151 54.930 54.840 -0.102 0.000 0.917 35 L CB -0.044 41.970 42.059 -0.076 0.000 1.104 35 L HN 0.312 nan 8.230 nan 0.000 0.445 36 N N 0.437 119.104 118.700 -0.055 0.000 2.235 36 N HA 0.206 4.952 4.740 0.010 0.000 0.231 36 N C 0.439 175.926 175.510 -0.038 0.000 1.177 36 N CA 0.002 53.030 53.050 -0.037 0.000 0.874 36 N CB 1.011 39.482 38.487 -0.027 0.000 1.097 36 N HN 0.128 nan 8.380 nan 0.000 0.518 37 A N 0.200 122.990 122.820 -0.051 0.000 2.366 37 A HA 0.614 4.940 4.320 0.010 0.000 0.249 37 A C 1.165 178.726 177.584 -0.039 0.000 1.084 37 A CA -0.072 51.938 52.037 -0.046 0.000 0.794 37 A CB 0.020 18.983 19.000 -0.062 0.000 1.034 37 A HN 0.174 nan 8.150 nan 0.000 0.491 38 G N -0.572 108.210 108.800 -0.031 0.000 2.593 38 G HA2 0.504 4.470 3.960 0.010 0.000 0.279 38 G HA3 0.504 4.470 3.960 0.010 0.000 0.279 38 G C 0.548 175.431 174.900 -0.029 0.000 1.329 38 G CA 0.134 45.219 45.100 -0.026 0.000 1.036 38 G HN 1.566 nan 8.290 nan 0.000 0.555 39 A N -1.028 121.777 122.820 -0.024 0.000 2.386 39 A HA 0.625 4.951 4.320 0.010 0.000 0.248 39 A C 1.063 178.630 177.584 -0.028 0.000 1.082 39 A CA 0.345 52.366 52.037 -0.025 0.000 0.789 39 A CB 0.043 19.031 19.000 -0.020 0.000 1.025 39 A HN 1.341 nan 8.150 nan 0.000 0.490 40 G N -0.289 108.492 108.800 -0.031 0.000 2.611 40 G HA2 0.367 4.334 3.960 0.010 0.000 0.273 40 G HA3 0.367 4.334 3.960 0.010 0.000 0.273 40 G C 0.229 175.114 174.900 -0.025 0.000 1.305 40 G CA -0.087 44.994 45.100 -0.032 0.000 1.010 40 G HN 1.061 nan 8.290 nan 0.000 0.509 41 N N -0.530 118.158 118.700 -0.021 0.000 2.599 41 N HA 0.251 4.997 4.740 0.010 0.000 0.309 41 N C -1.538 173.968 175.510 -0.008 0.000 1.743 41 N CA -0.887 52.155 53.050 -0.013 0.000 0.918 41 N CB 1.452 39.933 38.487 -0.009 0.000 1.339 41 N HN 0.336 nan 8.380 nan 0.000 0.493 42 P HA 0.105 nan 4.420 nan 0.000 0.251 42 P C -0.614 176.661 177.300 -0.041 0.000 1.223 42 P CA 0.095 63.177 63.100 -0.030 0.000 0.796 42 P CB 0.281 31.959 31.700 -0.036 0.000 1.068 43 N N 1.089 119.767 118.700 -0.037 0.000 2.498 43 N HA 0.100 4.847 4.740 0.010 0.000 0.287 43 N C 0.796 176.285 175.510 -0.035 0.000 1.097 43 N CA -0.310 52.712 53.050 -0.045 0.000 0.973 43 N CB 1.039 39.501 38.487 -0.041 0.000 1.153 43 N HN 0.030 nan 8.380 nan 0.000 0.472 44 N N 0.082 118.758 118.700 -0.040 0.000 2.387 44 N HA 0.016 4.762 4.740 0.010 0.000 0.176 44 N C -0.281 175.194 175.510 -0.059 0.000 1.022 44 N CA 0.988 54.004 53.050 -0.056 0.000 0.883 44 N CB 0.508 38.945 38.487 -0.084 0.000 1.019 44 N HN 0.455 nan 8.380 nan 0.000 0.435 45 T N -0.048 114.487 114.554 -0.032 0.000 2.932 45 T HA 0.352 4.708 4.350 0.010 0.000 0.318 45 T C -0.726 174.041 174.700 0.112 0.000 1.265 45 T CA -0.725 61.384 62.100 0.014 0.000 1.036 45 T CB 2.447 71.182 68.868 -0.222 0.000 1.209 45 T HN 0.140 nan 8.240 nan 0.000 0.484 46 T N -0.944 113.689 114.554 0.132 0.000 2.916 46 T HA 0.864 5.220 4.350 0.010 0.000 0.305 46 T C -1.236 173.528 174.700 0.107 0.000 1.119 46 T CA -0.969 61.157 62.100 0.043 0.000 1.008 46 T CB 1.947 70.836 68.868 0.035 0.000 1.129 46 T HN 0.913 nan 8.240 nan 0.000 0.480 47 A N 2.844 125.622 122.820 -0.068 0.000 2.359 47 A HA 0.808 5.134 4.320 0.010 0.000 0.303 47 A C -0.730 176.722 177.584 -0.220 0.000 1.066 47 A CA -0.926 50.942 52.037 -0.282 0.000 0.730 47 A CB 0.990 19.547 19.000 -0.739 0.000 1.211 47 A HN 0.837 nan 8.150 nan 0.000 0.439 48 N N 1.675 120.322 118.700 -0.089 0.000 2.265 48 N HA 0.602 5.348 4.740 0.010 0.000 0.300 48 N C -1.468 173.926 175.510 -0.192 0.000 1.148 48 N CA -0.512 52.438 53.050 -0.168 0.000 0.772 48 N CB 2.087 40.403 38.487 -0.285 0.000 1.434 48 N HN 0.529 nan 8.380 nan 0.000 0.481 49 L N 1.651 122.656 121.223 -0.363 0.000 2.333 49 L HA 0.572 4.918 4.340 0.010 0.000 0.280 49 L C -1.031 175.598 176.870 -0.403 0.000 1.004 49 L CA -0.642 54.066 54.840 -0.219 0.000 0.820 49 L CB 0.793 42.736 42.059 -0.193 0.000 1.247 49 L HN 0.367 nan 8.230 nan 0.000 0.416 50 F N 1.031 120.954 119.950 -0.045 0.000 2.522 50 F HA 0.723 5.256 4.527 0.010 0.000 0.324 50 F C 0.712 176.502 175.800 -0.016 0.000 1.077 50 F CA -0.577 57.377 58.000 -0.077 0.000 0.944 50 F CB 1.812 40.715 39.000 -0.162 0.000 1.175 50 F HN 0.494 nan 8.300 nan 0.000 0.468 51 A N 1.219 124.156 122.820 0.195 0.000 2.246 51 A HA 0.331 4.657 4.320 0.010 0.000 0.291 51 A C 1.136 178.783 177.584 0.106 0.000 1.103 51 A CA -0.394 51.725 52.037 0.136 0.000 0.844 51 A CB 0.272 19.345 19.000 0.123 0.000 1.136 51 A HN 0.923 nan 8.150 nan 0.000 0.500 52 E N 0.433 120.676 120.200 0.072 0.000 2.204 52 E HA -0.201 4.155 4.350 0.010 0.000 0.195 52 E C 0.918 177.534 176.600 0.027 0.000 0.990 52 E CA 1.379 57.804 56.400 0.042 0.000 0.821 52 E CB -0.138 29.583 29.700 0.035 0.000 0.750 52 E HN 0.757 nan 8.360 nan 0.000 0.477 53 N N -0.111 118.613 118.700 0.040 0.000 2.461 53 N HA -0.022 4.724 4.740 0.010 0.000 0.188 53 N C 1.127 176.651 175.510 0.023 0.000 1.134 53 N CA 1.009 54.075 53.050 0.027 0.000 0.878 53 N CB 0.679 39.187 38.487 0.034 0.000 0.972 53 N HN 0.193 nan 8.380 nan 0.000 0.456 54 G N -1.214 107.607 108.800 0.034 0.000 2.175 54 G HA2 -0.179 3.787 3.960 0.010 0.000 0.244 54 G HA3 -0.179 3.787 3.960 0.010 0.000 0.244 54 G C 0.237 175.218 174.900 0.135 0.000 0.982 54 G CA 0.122 45.234 45.100 0.018 0.000 0.641 54 G HN 0.794 nan 8.290 nan 0.000 0.527 55 A N -0.301 122.608 122.820 0.148 0.000 2.445 55 A HA 0.589 4.916 4.320 0.010 0.000 0.242 55 A C -0.022 177.683 177.584 0.202 0.000 1.075 55 A CA -0.039 52.107 52.037 0.182 0.000 0.777 55 A CB 0.193 19.279 19.000 0.143 0.000 1.013 55 A HN 0.683 nan 8.150 nan 0.000 0.493 56 Y N 2.599 122.952 120.300 0.089 0.000 2.556 56 Y HA 0.155 4.711 4.550 0.010 0.000 0.352 56 Y C 1.001 176.925 175.900 0.040 0.000 1.006 56 Y CA -0.312 57.762 58.100 -0.043 0.000 1.277 56 Y CB 0.622 39.106 38.460 0.042 0.000 1.136 56 Y HN 0.581 nan 8.280 nan 0.000 0.523 57 L N 3.071 124.355 121.223 0.101 0.000 2.109 57 L HA -0.037 4.310 4.340 0.010 0.000 0.207 57 L C 0.027 177.000 176.870 0.172 0.000 1.086 57 L CA 1.085 56.049 54.840 0.207 0.000 0.760 57 L CB -0.366 41.830 42.059 0.227 0.000 0.910 57 L HN 0.478 nan 8.230 nan 0.000 0.437 58 L N -1.492 119.695 121.223 -0.061 0.000 2.528 58 L HA 0.354 4.700 4.340 0.010 0.000 0.267 58 L C -1.308 175.510 176.870 -0.087 0.000 0.961 58 L CA -0.536 54.182 54.840 -0.202 0.000 0.866 58 L CB 1.266 42.969 42.059 -0.594 0.000 1.248 58 L HN 0.146 nan 8.230 nan 0.000 0.404 59 H N 5.200 124.194 119.070 -0.128 0.000 2.587 59 H HA 0.709 5.272 4.556 0.011 0.000 0.325 59 H C -1.345 173.788 175.328 -0.324 0.000 1.012 59 H CA -0.440 55.533 56.048 -0.125 0.000 1.213 59 H CB 1.015 30.723 29.762 -0.090 0.000 1.431 59 H HN 0.589 nan 8.280 nan 0.000 0.492 60 I N 4.814 124.973 120.570 -0.685 0.000 2.382 60 I HA 0.530 4.706 4.170 0.010 0.000 0.286 60 I C -0.475 175.058 176.117 -0.973 0.000 1.002 60 I CA -0.750 60.017 61.300 -0.888 0.000 1.135 60 I CB 1.548 39.195 38.000 -0.589 0.000 1.288 60 I HN 0.705 nan 8.210 nan 0.000 0.448 61 A N 6.736 128.891 122.820 -1.108 0.000 2.330 61 A HA 0.807 5.133 4.320 0.010 0.000 0.313 61 A C -1.102 176.049 177.584 -0.721 0.000 1.124 61 A CA -0.343 51.241 52.037 -0.755 0.000 0.774 61 A CB 0.534 19.155 19.000 -0.632 0.000 1.198 61 A HN 0.508 nan 8.150 nan 0.000 0.465 62 F N 1.568 121.316 119.950 -0.336 0.000 2.404 62 F HA 0.540 5.073 4.527 0.010 0.000 0.354 62 F C 0.908 176.585 175.800 -0.205 0.000 1.122 62 F CA -0.096 57.749 58.000 -0.258 0.000 1.080 62 F CB 1.651 40.491 39.000 -0.268 0.000 1.131 62 F HN 0.490 nan 8.300 nan 0.000 0.471 63 R N 4.539 125.018 120.500 -0.035 0.000 2.371 63 R HA 0.372 4.718 4.340 0.010 0.000 0.312 63 R C 0.536 176.825 176.300 -0.019 0.000 0.980 63 R CA -0.446 55.627 56.100 -0.044 0.000 0.867 63 R CB 1.385 31.636 30.300 -0.081 0.000 1.163 63 R HN 0.775 nan 8.270 nan 0.000 0.492 64 L N 2.067 123.279 121.223 -0.018 0.000 2.027 64 L HA -0.249 4.097 4.340 0.010 0.000 0.206 64 L C 2.682 179.544 176.870 -0.014 0.000 1.074 64 L CA 1.218 56.050 54.840 -0.014 0.000 0.745 64 L CB -0.285 41.755 42.059 -0.032 0.000 0.898 64 L HN 0.631 nan 8.230 nan 0.000 0.433 65 Q N 0.808 120.595 119.800 -0.021 0.000 2.135 65 Q HA -0.253 4.093 4.340 0.010 0.000 0.204 65 Q C 1.346 177.336 176.000 -0.017 0.000 0.981 65 Q CA 1.776 57.568 55.803 -0.018 0.000 0.856 65 Q CB -0.589 28.137 28.738 -0.020 0.000 0.902 65 Q HN 0.570 nan 8.270 nan 0.000 0.425 66 E N 0.766 120.952 120.200 -0.024 0.000 2.479 66 E HA 0.011 4.368 4.350 0.010 0.000 0.193 66 E C -0.303 176.285 176.600 -0.019 0.000 1.049 66 E CA 0.016 56.400 56.400 -0.026 0.000 0.870 66 E CB -0.127 29.549 29.700 -0.040 0.000 0.944 66 E HN 0.416 nan 8.360 nan 0.000 0.492 67 N N 0.934 119.628 118.700 -0.011 0.000 2.686 67 N HA -0.192 4.554 4.740 0.010 0.000 0.261 67 N C -1.515 173.995 175.510 -0.001 0.000 1.001 67 N CA 0.535 53.588 53.050 0.005 0.000 0.764 67 N CB -0.764 37.729 38.487 0.011 0.000 0.898 67 N HN 0.105 nan 8.380 nan 0.000 0.544 68 V N 1.141 121.042 119.914 -0.022 0.000 3.178 68 V HA 0.678 4.804 4.120 0.010 0.000 0.302 68 V C -1.323 174.693 176.094 -0.131 0.000 1.262 68 V CA -1.030 61.239 62.300 -0.053 0.000 1.030 68 V CB 1.880 33.664 31.823 -0.064 0.000 1.074 68 V HN 0.149 nan 8.190 nan 0.000 0.438 69 I N 5.062 125.513 120.570 -0.198 0.000 2.406 69 I HA 0.541 4.717 4.170 0.010 0.000 0.290 69 I C -0.150 175.641 176.117 -0.543 0.000 0.999 69 I CA -0.554 60.448 61.300 -0.497 0.000 1.124 69 I CB 1.390 39.070 38.000 -0.533 0.000 1.289 69 I HN 0.458 nan 8.210 nan 0.000 0.441 70 I N 5.899 126.024 120.570 -0.742 0.000 2.412 70 I HA 0.415 4.592 4.170 0.010 0.000 0.296 70 I C -0.982 174.608 176.117 -0.878 0.000 0.987 70 I CA -0.504 60.451 61.300 -0.574 0.000 1.180 70 I CB 1.461 39.209 38.000 -0.420 0.000 1.340 70 I HN 0.261 nan 8.210 nan 0.000 0.455 71 F N 4.938 124.743 119.950 -0.241 0.000 2.507 71 F HA 0.533 5.065 4.527 0.009 0.000 0.328 71 F C 0.119 175.872 175.800 -0.080 0.000 1.136 71 F CA -0.560 57.282 58.000 -0.263 0.000 0.930 71 F CB 1.324 40.189 39.000 -0.225 0.000 1.166 71 F HN 0.387 nan 8.300 nan 0.000 0.436 72 N N 0.302 119.020 118.700 0.030 0.000 3.039 72 N HA 0.611 5.358 4.740 0.010 0.000 0.257 72 N C -1.605 174.111 175.510 0.343 0.000 1.497 72 N CA -0.549 52.637 53.050 0.227 0.000 0.861 72 N CB 2.409 40.919 38.487 0.039 0.000 1.479 72 N HN 0.452 nan 8.380 nan 0.000 0.547 73 S N -0.334 115.667 115.700 0.502 0.000 2.618 73 S HA 0.746 5.222 4.470 0.010 0.000 0.277 73 S C -1.241 173.618 174.600 0.430 0.000 1.138 73 S CA -0.666 57.825 58.200 0.484 0.000 0.844 73 S CB 2.687 66.140 63.200 0.423 0.000 1.127 73 S HN 0.606 nan 8.310 nan 0.000 0.474 74 R N 0.905 121.545 120.500 0.233 0.000 2.604 74 R HA 0.259 4.605 4.340 0.010 0.000 0.261 74 R C -1.676 174.644 176.300 0.034 0.000 1.080 74 R CA -0.575 55.498 56.100 -0.046 0.000 0.917 74 R CB 0.848 30.707 30.300 -0.735 0.000 1.252 74 R HN 0.539 nan 8.270 nan 0.000 0.456 75 Q N 3.879 123.675 119.800 -0.007 0.000 2.354 75 Q HA 0.159 4.506 4.340 0.010 0.000 0.244 75 Q C -1.634 174.373 176.000 0.011 0.000 0.969 75 Q CA -1.744 54.075 55.803 0.026 0.000 0.885 75 Q CB 0.995 29.738 28.738 0.009 0.000 1.241 75 Q HN 0.491 nan 8.270 nan 0.000 0.461 76 P HA -0.215 nan 4.420 nan 0.000 0.217 76 P C -0.003 177.291 177.300 -0.010 0.000 1.151 76 P CA 1.700 64.824 63.100 0.040 0.000 0.849 76 P CB 0.425 32.142 31.700 0.028 0.000 0.787 77 D N -1.305 119.078 120.400 -0.029 0.000 2.417 77 D HA 0.124 4.770 4.640 0.010 0.000 0.207 77 D C 1.477 177.730 176.300 -0.079 0.000 1.075 77 D CA 0.208 54.178 54.000 -0.049 0.000 0.851 77 D CB 0.063 40.845 40.800 -0.029 0.000 0.976 77 D HN 0.148 nan 8.370 nan 0.000 0.505 78 G N 2.201 110.949 108.800 -0.086 0.000 2.621 78 G HA2 0.348 4.314 3.960 0.010 0.000 0.271 78 G HA3 0.348 4.314 3.960 0.010 0.000 0.271 78 G C -2.309 172.478 174.900 -0.189 0.000 1.236 78 G CA -0.650 44.389 45.100 -0.101 0.000 0.958 78 G HN -0.065 nan 8.290 nan 0.000 0.512 79 P HA 0.188 nan 4.420 nan 0.000 0.281 79 P C -0.765 176.442 177.300 -0.156 0.000 1.264 79 P CA -0.841 62.158 63.100 -0.168 0.000 0.824 79 P CB 1.094 32.766 31.700 -0.047 0.000 1.092 80 W N 0.676 121.942 121.300 -0.057 0.000 2.257 80 W HA 0.067 4.733 4.660 0.010 0.000 0.337 80 W C 1.095 177.609 176.519 -0.009 0.000 1.321 80 W CA -0.409 56.900 57.345 -0.061 0.000 1.267 80 W CB -0.081 29.328 29.460 -0.085 0.000 1.187 80 W HN 0.223 nan 8.180 nan 0.000 0.565 81 L N 2.157 123.574 121.223 0.324 0.000 2.928 81 L HA 0.271 4.617 4.340 0.010 0.000 0.162 81 L C 0.281 177.260 176.870 0.180 0.000 1.540 81 L CA -1.003 53.960 54.840 0.204 0.000 1.836 81 L CB -0.818 41.355 42.059 0.189 0.000 2.626 81 L HN -0.016 nan 8.230 nan 0.000 0.549 82 V N 0.946 120.943 119.914 0.138 0.000 2.421 82 V HA 0.009 4.135 4.120 0.010 0.000 0.271 82 V C 0.322 176.493 176.094 0.127 0.000 1.031 82 V CA -0.038 62.324 62.300 0.102 0.000 1.032 82 V CB 0.124 31.982 31.823 0.058 0.000 1.009 82 V HN 0.507 nan 8.190 nan 0.000 0.477 83 E N 4.721 124.981 120.200 0.099 0.000 2.360 83 E HA 0.151 4.507 4.350 0.010 0.000 0.269 83 E C -0.507 176.155 176.600 0.103 0.000 1.022 83 E CA -0.552 55.901 56.400 0.087 0.000 0.887 83 E CB 0.612 30.317 29.700 0.008 0.000 0.990 83 E HN 0.578 nan 8.360 nan 0.000 0.426 84 Q N 3.334 123.240 119.800 0.177 0.000 2.312 84 Q HA 0.444 4.790 4.340 0.010 0.000 0.263 84 Q C -0.586 175.534 176.000 0.201 0.000 0.995 84 Q CA -0.395 55.525 55.803 0.195 0.000 0.853 84 Q CB 1.977 30.894 28.738 0.299 0.000 1.300 84 Q HN 0.531 nan 8.270 nan 0.000 0.448 85 R N 0.364 120.946 120.500 0.137 0.000 2.795 85 R HA 0.787 5.133 4.340 0.010 0.000 0.275 85 R C -1.032 175.336 176.300 0.113 0.000 0.981 85 R CA -0.906 55.256 56.100 0.103 0.000 0.917 85 R CB 2.105 32.418 30.300 0.022 0.000 1.202 85 R HN 0.282 nan 8.270 nan 0.000 0.469 86 V N 1.335 121.313 119.914 0.107 0.000 2.623 86 V HA 0.265 4.391 4.120 0.010 0.000 0.304 86 V C -0.324 175.796 176.094 0.043 0.000 1.054 86 V CA -0.717 61.636 62.300 0.090 0.000 0.882 86 V CB 2.112 34.029 31.823 0.156 0.000 1.002 86 V HN 0.782 nan 8.190 nan 0.000 0.424 87 S N 2.470 118.188 115.700 0.031 0.000 2.652 87 S HA 0.477 4.953 4.470 0.010 0.000 0.270 87 S C -0.109 174.512 174.600 0.035 0.000 1.243 87 S CA -0.127 58.086 58.200 0.023 0.000 0.999 87 S CB 0.584 63.795 63.200 0.017 0.000 0.973 87 S HN 1.020 nan 8.310 nan 0.000 0.544 88 D N 0.408 120.831 120.400 0.038 0.000 3.830 88 D HA -0.121 4.525 4.640 0.010 0.000 0.247 88 D C 0.614 176.968 176.300 0.090 0.000 1.073 88 D CA 0.191 54.225 54.000 0.055 0.000 1.116 88 D CB -1.043 39.786 40.800 0.047 0.000 0.909 88 D HN 0.188 nan 8.370 nan 0.000 0.418 89 V N 2.877 122.863 119.914 0.120 0.000 2.295 89 V HA -0.246 3.880 4.120 0.010 0.000 0.246 89 V C 2.798 179.076 176.094 0.307 0.000 1.049 89 V CA 2.543 64.981 62.300 0.230 0.000 1.024 89 V CB -0.895 31.070 31.823 0.238 0.000 0.648 89 V HN 0.689 nan 8.190 nan 0.000 0.447 90 A N 0.259 123.203 122.820 0.207 0.000 1.892 90 A HA -0.364 3.962 4.320 0.010 0.000 0.218 90 A C 2.206 179.910 177.584 0.201 0.000 1.188 90 A CA 2.516 54.672 52.037 0.200 0.000 0.631 90 A CB -1.101 17.962 19.000 0.106 0.000 0.822 90 A HN 0.671 nan 8.150 nan 0.000 0.447 91 N N -1.028 117.751 118.700 0.132 0.000 2.149 91 N HA -0.214 4.532 4.740 0.010 0.000 0.188 91 N C 1.684 177.239 175.510 0.075 0.000 1.019 91 N CA 1.308 54.413 53.050 0.092 0.000 0.857 91 N CB -0.098 38.425 38.487 0.060 0.000 0.997 91 N HN 0.492 nan 8.380 nan 0.000 0.426 92 Q N -0.259 119.576 119.800 0.057 0.000 2.167 92 Q HA -0.100 4.247 4.340 0.010 0.000 0.202 92 Q C 1.169 177.060 176.000 -0.182 0.000 0.970 92 Q CA 1.127 56.877 55.803 -0.087 0.000 0.855 92 Q CB -0.343 28.291 28.738 -0.173 0.000 0.911 92 Q HN 0.517 nan 8.270 nan 0.000 0.438 93 F N 0.628 120.633 119.950 0.092 0.000 2.765 93 F HA 0.308 4.839 4.527 0.007 0.000 0.302 93 F C 1.073 176.908 175.800 0.059 0.000 1.111 93 F CA -0.385 57.663 58.000 0.081 0.000 1.359 93 F CB -0.069 38.980 39.000 0.080 0.000 1.097 93 F HN -0.175 nan 8.300 nan 0.000 0.577 94 A N 0.447 123.378 122.820 0.184 0.000 2.565 94 A HA 0.369 4.695 4.320 0.010 0.000 0.237 94 A C 1.524 179.167 177.584 0.099 0.000 1.053 94 A CA 1.092 53.203 52.037 0.124 0.000 0.755 94 A CB -0.675 18.376 19.000 0.085 0.000 0.980 94 A HN 0.870 nan 8.150 nan 0.000 0.506 95 G N 1.171 110.022 108.800 0.086 0.000 2.349 95 G HA2 -0.184 3.782 3.960 0.010 0.000 0.213 95 G HA3 -0.184 3.782 3.960 0.010 0.000 0.213 95 G C 0.106 175.050 174.900 0.074 0.000 1.044 95 G CA 0.107 45.248 45.100 0.070 0.000 0.633 95 G HN 0.977 nan 8.290 nan 0.000 0.506 96 I N 2.331 122.960 120.570 0.099 0.000 2.436 96 I HA 0.465 4.641 4.170 0.010 0.000 0.289 96 I C -1.181 174.992 176.117 0.093 0.000 1.010 96 I CA -0.833 60.524 61.300 0.094 0.000 1.098 96 I CB 1.860 39.925 38.000 0.109 0.000 1.266 96 I HN -0.001 nan 8.210 nan 0.000 0.434 97 D N 4.146 124.583 120.400 0.061 0.000 2.299 97 D HA 0.415 5.062 4.640 0.010 0.000 0.243 97 D C 0.882 177.198 176.300 0.026 0.000 0.982 97 D CA 0.045 54.069 54.000 0.040 0.000 0.924 97 D CB 2.161 42.979 40.800 0.030 0.000 1.238 97 D HN 0.826 nan 8.370 nan 0.000 0.484 98 G N 1.136 109.940 108.800 0.008 0.000 2.168 98 G HA2 -0.281 3.685 3.960 0.010 0.000 0.263 98 G HA3 -0.281 3.685 3.960 0.010 0.000 0.263 98 G C 0.245 175.145 174.900 -0.000 0.000 0.977 98 G CA 1.378 46.479 45.100 0.001 0.000 0.659 98 G HN 0.731 nan 8.290 nan 0.000 0.533 99 K N -2.341 118.062 120.400 0.005 0.000 2.735 99 K HA 0.809 5.135 4.320 0.010 0.000 0.295 99 K C -0.833 175.778 176.600 0.017 0.000 1.052 99 K CA -0.517 55.768 56.287 -0.003 0.000 0.853 99 K CB 0.810 33.321 32.500 0.019 0.000 1.535 99 K HN 1.693 nan 8.250 nan 0.000 0.383 100 A N 0.739 123.546 122.820 -0.023 0.000 2.586 100 A HA 0.694 5.020 4.320 0.010 0.000 0.291 100 A C -1.778 175.756 177.584 -0.083 0.000 1.062 100 A CA -0.970 51.096 52.037 0.048 0.000 0.666 100 A CB 1.700 20.823 19.000 0.204 0.000 1.281 100 A HN 0.613 nan 8.150 nan 0.000 0.421 101 M N 0.882 120.462 119.600 -0.034 0.000 2.457 101 M HA 0.568 5.055 4.480 0.010 0.000 0.300 101 M C -1.452 174.783 176.300 -0.109 0.000 1.141 101 M CA -0.757 54.418 55.300 -0.209 0.000 0.901 101 M CB 2.445 34.916 32.600 -0.214 0.000 1.687 101 M HN 0.391 nan 8.290 nan 0.000 0.449 102 V N 1.888 121.724 119.914 -0.130 0.000 2.380 102 V HA 0.424 4.550 4.120 0.010 0.000 0.286 102 V C -0.467 175.642 176.094 0.026 0.000 1.015 102 V CA -0.560 61.770 62.300 0.050 0.000 0.834 102 V CB 1.685 33.631 31.823 0.206 0.000 1.009 102 V HN 0.872 nan 8.190 nan 0.000 0.428 103 T N 4.288 118.822 114.554 -0.032 0.000 2.867 103 T HA 0.657 5.013 4.350 0.010 0.000 0.282 103 T C -0.337 174.314 174.700 -0.081 0.000 1.000 103 T CA -0.414 61.606 62.100 -0.135 0.000 1.042 103 T CB 1.885 70.607 68.868 -0.244 0.000 0.973 103 T HN 0.327 nan 8.240 nan 0.000 0.465 104 V N 3.927 123.749 119.914 -0.153 0.000 2.483 104 V HA 0.475 4.601 4.120 0.010 0.000 0.297 104 V C -0.972 175.023 176.094 -0.165 0.000 1.027 104 V CA -0.897 61.369 62.300 -0.057 0.000 0.855 104 V CB 0.950 32.767 31.823 -0.010 0.000 0.995 104 V HN 0.783 nan 8.190 nan 0.000 0.424 105 F N 2.515 122.438 119.950 -0.046 0.000 2.408 105 F HA 0.430 4.961 4.527 0.007 0.000 0.344 105 F C 0.506 176.168 175.800 -0.230 0.000 1.112 105 F CA -0.488 57.395 58.000 -0.195 0.000 1.096 105 F CB 1.233 39.965 39.000 -0.446 0.000 1.129 105 F HN 0.420 nan 8.300 nan 0.000 0.486 106 D N 2.751 123.193 120.400 0.070 0.000 2.396 106 D HA 0.097 4.743 4.640 0.010 0.000 0.225 106 D C 0.263 176.568 176.300 0.009 0.000 1.121 106 D CA -0.103 53.945 54.000 0.081 0.000 0.853 106 D CB 0.209 41.115 40.800 0.178 0.000 1.043 106 D HN 0.452 nan 8.370 nan 0.000 0.500 107 H N 2.880 121.981 119.070 0.052 0.000 2.519 107 H HA 0.259 4.820 4.556 0.009 0.000 0.289 107 H C 1.675 176.980 175.328 -0.039 0.000 1.040 107 H CA 0.385 56.443 56.048 0.017 0.000 1.165 107 H CB 0.556 30.324 29.762 0.010 0.000 1.462 107 H HN 0.721 nan 8.280 nan 0.000 0.555 108 G N 1.916 110.723 108.800 0.012 0.000 4.655 108 G HA2 -0.420 3.546 3.960 0.010 0.000 0.220 108 G HA3 -0.420 3.546 3.960 0.010 0.000 0.220 108 G C 1.271 176.123 174.900 -0.079 0.000 1.403 108 G CA 0.665 45.748 45.100 -0.029 0.000 0.931 108 G HN 0.524 nan 8.290 nan 0.000 0.654 109 D N 1.230 121.604 120.400 -0.043 0.000 2.333 109 D HA 0.233 4.879 4.640 0.010 0.000 0.208 109 D C 0.995 177.249 176.300 -0.076 0.000 0.984 109 D CA 1.144 55.111 54.000 -0.054 0.000 0.873 109 D CB 0.203 40.985 40.800 -0.030 0.000 0.935 109 D HN 0.631 nan 8.370 nan 0.000 0.521 110 K N -1.276 119.083 120.400 -0.068 0.000 2.533 110 K HA 0.398 4.724 4.320 0.010 0.000 0.272 110 K C -1.527 175.030 176.600 -0.071 0.000 0.985 110 K CA -0.778 55.490 56.287 -0.032 0.000 0.876 110 K CB 2.043 34.578 32.500 0.058 0.000 1.452 110 K HN -0.125 nan 8.250 nan 0.000 0.439 111 Y N 1.284 121.689 120.300 0.176 0.000 2.328 111 Y HA 0.195 4.750 4.550 0.010 0.000 0.337 111 Y C -0.060 175.892 175.900 0.087 0.000 0.966 111 Y CA -0.628 57.536 58.100 0.107 0.000 1.136 111 Y CB 2.028 40.561 38.460 0.121 0.000 1.170 111 Y HN 0.374 nan 8.280 nan 0.000 0.470 112 Q N 3.708 123.633 119.800 0.207 0.000 2.322 112 Q HA 0.470 4.816 4.340 0.010 0.000 0.256 112 Q C -1.541 174.591 176.000 0.221 0.000 0.960 112 Q CA -0.572 55.349 55.803 0.198 0.000 0.934 112 Q CB 1.012 29.878 28.738 0.214 0.000 1.200 112 Q HN 0.533 nan 8.270 nan 0.000 0.435 113 V N 4.835 124.816 119.914 0.111 0.000 2.398 113 V HA 0.417 4.543 4.120 0.010 0.000 0.286 113 V C -0.420 175.737 176.094 0.104 0.000 1.026 113 V CA -0.645 61.712 62.300 0.096 0.000 0.868 113 V CB 1.649 33.490 31.823 0.031 0.000 0.982 113 V HN 0.567 nan 8.190 nan 0.000 0.443 114 V N 6.277 126.270 119.914 0.131 0.000 2.483 114 V HA 0.490 4.616 4.120 0.010 0.000 0.297 114 V C -0.552 175.573 176.094 0.051 0.000 1.027 114 V CA -0.532 61.831 62.300 0.106 0.000 0.855 114 V CB 1.766 33.704 31.823 0.191 0.000 0.995 114 V HN 0.661 nan 8.190 nan 0.000 0.424 115 I N 6.251 126.818 120.570 -0.005 0.000 2.304 115 I HA 0.470 4.646 4.170 0.010 0.000 0.291 115 I C 0.811 176.892 176.117 -0.059 0.000 1.018 115 I CA 0.628 61.875 61.300 -0.089 0.000 1.260 115 I CB 0.284 38.090 38.000 -0.323 0.000 1.390 115 I HN 0.732 nan 8.210 nan 0.000 0.475 116 N N 4.734 123.425 118.700 -0.014 0.000 1.424 116 N HA -0.310 4.436 4.740 0.010 0.000 0.147 116 N C 0.805 176.336 175.510 0.034 0.000 0.709 116 N CA 1.894 54.959 53.050 0.024 0.000 1.052 116 N CB -0.453 38.062 38.487 0.046 0.000 1.281 116 N HN 0.704 nan 8.380 nan 0.000 0.478 117 E N 1.362 121.584 120.200 0.037 0.000 2.481 117 E HA 0.113 4.469 4.350 0.010 0.000 0.198 117 E C 0.227 176.849 176.600 0.037 0.000 1.027 117 E CA -0.036 56.391 56.400 0.046 0.000 0.900 117 E CB 0.520 30.246 29.700 0.043 0.000 0.993 117 E HN 0.238 nan 8.360 nan 0.000 0.482 118 K N 1.959 122.370 120.400 0.018 0.000 2.234 118 K HA 0.157 4.484 4.320 0.010 0.000 0.277 118 K C -0.713 175.895 176.600 0.014 0.000 1.038 118 K CA -0.134 56.158 56.287 0.008 0.000 0.888 118 K CB 1.002 33.495 32.500 -0.012 0.000 1.091 118 K HN -0.221 nan 8.250 nan 0.000 0.467 119 T N 3.616 118.182 114.554 0.020 0.000 2.751 119 T HA -0.018 4.338 4.350 0.010 0.000 0.290 119 T C 1.041 175.738 174.700 -0.005 0.000 0.919 119 T CA -0.228 61.886 62.100 0.023 0.000 1.136 119 T CB 1.087 69.964 68.868 0.016 0.000 0.875 119 T HN 0.499 nan 8.240 nan 0.000 0.532 120 V N 5.027 124.934 119.914 -0.012 0.000 2.878 120 V HA 0.463 4.589 4.120 0.010 0.000 0.250 120 V C 0.499 176.528 176.094 -0.108 0.000 1.075 120 V CA 0.987 63.270 62.300 -0.029 0.000 1.096 120 V CB -0.196 31.645 31.823 0.030 0.000 0.724 120 V HN 0.823 nan 8.190 nan 0.000 0.467 121 I N -0.725 119.745 120.570 -0.167 0.000 2.800 121 I HA 0.345 4.521 4.170 0.010 0.000 0.294 121 I C -1.703 174.337 176.117 -0.128 0.000 1.538 121 I CA -0.635 60.525 61.300 -0.233 0.000 1.010 121 I CB 1.931 39.577 38.000 -0.591 0.000 1.381 121 I HN -0.101 nan 8.210 nan 0.000 0.462 122 Q N 5.793 125.554 119.800 -0.065 0.000 2.509 122 Q HA 0.221 4.568 4.340 0.010 0.000 0.236 122 Q C -1.501 174.517 176.000 0.029 0.000 1.073 122 Q CA -0.365 55.446 55.803 0.014 0.000 0.867 122 Q CB 1.216 29.958 28.738 0.006 0.000 1.181 122 Q HN 0.533 nan 8.270 nan 0.000 0.526 123 Y N 2.051 122.310 120.300 -0.068 0.000 2.486 123 Y HA 0.097 4.654 4.550 0.010 0.000 0.348 123 Y C -0.007 175.910 175.900 0.029 0.000 1.000 123 Y CA 0.025 58.103 58.100 -0.036 0.000 1.253 123 Y CB 0.784 39.238 38.460 -0.011 0.000 1.140 123 Y HN 0.257 nan 8.280 nan 0.000 0.526 124 T N 7.402 121.760 114.554 -0.327 0.000 2.834 124 T HA 0.122 4.478 4.350 0.010 0.000 0.298 124 T C -0.089 174.375 174.700 -0.394 0.000 0.966 124 T CA -0.507 61.438 62.100 -0.258 0.000 1.141 124 T CB 0.130 68.870 68.868 -0.213 0.000 0.905 124 T HN 0.529 nan 8.240 nan 0.000 0.535 125 K N 2.966 123.294 120.400 -0.119 0.000 2.436 125 K HA 0.035 4.362 4.320 0.010 0.000 0.275 125 K C 1.190 177.790 176.600 -0.001 0.000 0.999 125 K CA 0.120 56.428 56.287 0.035 0.000 0.980 125 K CB 0.553 33.059 32.500 0.011 0.000 0.919 125 K HN 0.666 nan 8.250 nan 0.000 0.484 126 Q N 1.186 121.061 119.800 0.126 0.000 2.350 126 Q HA 0.216 4.562 4.340 0.010 0.000 0.225 126 Q C -0.020 176.059 176.000 0.131 0.000 0.878 126 Q CA 0.403 56.267 55.803 0.102 0.000 0.935 126 Q CB 0.637 29.468 28.738 0.154 0.000 1.099 126 Q HN 0.505 nan 8.270 nan 0.000 0.527 127 I N -0.071 120.607 120.570 0.180 0.000 2.656 127 I HA 0.268 4.444 4.170 0.010 0.000 0.292 127 I C -0.663 175.547 176.117 0.155 0.000 1.144 127 I CA -0.564 60.830 61.300 0.156 0.000 1.038 127 I CB 2.541 40.650 38.000 0.182 0.000 1.244 127 I HN -0.165 nan 8.210 nan 0.000 0.420 128 S N 2.100 117.862 115.700 0.103 0.000 2.739 128 S HA 0.994 5.470 4.470 0.010 0.000 0.306 128 S C -0.066 174.589 174.600 0.092 0.000 1.115 128 S CA -0.292 57.955 58.200 0.078 0.000 0.985 128 S CB 2.082 65.304 63.200 0.036 0.000 1.133 128 S HN 1.146 nan 8.310 nan 0.000 0.541 129 G N 0.051 108.898 108.800 0.079 0.000 2.357 129 G HA2 0.214 4.180 3.960 0.010 0.000 0.643 129 G HA3 0.214 4.180 3.960 0.010 0.000 0.643 129 G C -1.397 173.565 174.900 0.105 0.000 1.358 129 G CA -0.668 44.482 45.100 0.084 0.000 0.986 129 G HN 0.997 nan 8.290 nan 0.000 0.620 130 L N -1.361 119.916 121.223 0.091 0.000 2.436 130 L HA 0.820 5.166 4.340 0.010 0.000 0.265 130 L C 0.653 177.590 176.870 0.112 0.000 1.168 130 L CA -0.340 54.559 54.840 0.097 0.000 0.815 130 L CB 0.419 42.522 42.059 0.073 0.000 1.109 130 L HN 0.537 nan 8.230 nan 0.000 0.462 131 T N 1.676 116.299 114.554 0.116 0.000 2.743 131 T HA 0.303 4.659 4.350 0.010 0.000 0.293 131 T C 0.929 175.670 174.700 0.069 0.000 0.945 131 T CA -0.177 61.985 62.100 0.103 0.000 1.030 131 T CB 1.018 69.942 68.868 0.094 0.000 0.912 131 T HN 0.788 nan 8.240 nan 0.000 0.483 132 S N 1.918 117.662 115.700 0.072 0.000 2.526 132 S HA 0.287 4.763 4.470 0.010 0.000 0.220 132 S C 0.627 175.238 174.600 0.018 0.000 1.017 132 S CA -0.319 57.906 58.200 0.040 0.000 0.930 132 S CB 0.501 63.724 63.200 0.039 0.000 0.856 132 S HN 0.582 nan 8.310 nan 0.000 0.497 133 S N 0.471 116.211 115.700 0.067 0.000 2.618 133 S HA 0.758 5.234 4.470 0.010 0.000 0.277 133 S C -1.327 173.399 174.600 0.209 0.000 1.138 133 S CA -0.699 57.540 58.200 0.066 0.000 0.844 133 S CB 1.774 64.973 63.200 -0.002 0.000 1.127 133 S HN 0.165 nan 8.310 nan 0.000 0.474 134 L N 1.525 122.856 121.223 0.179 0.000 2.415 134 L HA 0.845 5.191 4.340 0.010 0.000 0.256 134 L C -0.673 176.416 176.870 0.364 0.000 1.010 134 L CA -0.652 54.365 54.840 0.295 0.000 0.826 134 L CB 2.377 44.519 42.059 0.139 0.000 1.405 134 L HN 0.822 nan 8.230 nan 0.000 0.410 135 S N 0.179 116.159 115.700 0.467 0.000 2.570 135 S HA 0.661 5.137 4.470 0.010 0.000 0.270 135 S C -1.843 172.984 174.600 0.377 0.000 1.149 135 S CA -0.664 57.777 58.200 0.403 0.000 0.837 135 S CB 2.179 65.652 63.200 0.454 0.000 1.124 135 S HN 0.548 nan 8.310 nan 0.000 0.465 136 Y N 2.473 122.884 120.300 0.185 0.000 2.349 136 Y HA 0.687 5.245 4.550 0.013 0.000 0.324 136 Y C -1.300 174.674 175.900 0.125 0.000 1.005 136 Y CA -1.286 56.889 58.100 0.125 0.000 1.240 136 Y CB 1.133 39.685 38.460 0.154 0.000 1.117 136 Y HN 0.911 nan 8.280 nan 0.000 0.463 137 N N 4.397 123.066 118.700 -0.051 0.000 2.392 137 N HA 0.850 5.596 4.740 0.010 0.000 0.283 137 N C -1.472 173.893 175.510 -0.242 0.000 1.003 137 N CA 0.251 53.204 53.050 -0.161 0.000 0.892 137 N CB 1.600 40.121 38.487 0.057 0.000 1.193 137 N HN 0.947 nan 8.380 nan 0.000 0.487 138 A N 1.117 123.743 122.820 -0.323 0.000 2.490 138 A HA 0.582 4.908 4.320 0.010 0.000 0.292 138 A C -0.885 176.600 177.584 -0.165 0.000 1.047 138 A CA -0.601 51.311 52.037 -0.209 0.000 0.632 138 A CB 0.160 19.042 19.000 -0.197 0.000 1.323 138 A HN 0.642 nan 8.150 nan 0.000 0.448 139 T N -2.330 112.170 114.554 -0.089 0.000 2.940 139 T HA 0.586 4.942 4.350 0.010 0.000 0.288 139 T C 0.679 175.359 174.700 -0.033 0.000 1.033 139 T CA 0.347 62.413 62.100 -0.057 0.000 1.033 139 T CB 1.745 70.592 68.868 -0.036 0.000 1.079 139 T HN 0.853 nan 8.240 nan 0.000 0.496 140 E N -0.028 120.162 120.200 -0.017 0.000 2.268 140 E HA -0.147 4.209 4.350 0.010 0.000 0.195 140 E C 1.477 178.079 176.600 0.002 0.000 0.995 140 E CA 0.815 57.218 56.400 0.005 0.000 0.836 140 E CB 0.091 29.796 29.700 0.009 0.000 0.763 140 E HN 0.637 nan 8.360 nan 0.000 0.491 141 E N -0.254 119.942 120.200 -0.008 0.000 2.107 141 E HA -0.088 4.268 4.350 0.010 0.000 0.191 141 E C 1.758 178.349 176.600 -0.016 0.000 0.982 141 E CA 1.691 58.085 56.400 -0.010 0.000 0.809 141 E CB 0.232 29.925 29.700 -0.012 0.000 0.756 141 E HN 0.424 nan 8.360 nan 0.000 0.459 142 T N -3.032 111.509 114.554 -0.022 0.000 3.111 142 T HA 0.182 4.538 4.350 0.010 0.000 0.284 142 T C 0.731 175.402 174.700 -0.048 0.000 0.983 142 T CA -0.270 61.810 62.100 -0.033 0.000 0.900 142 T CB 0.343 69.191 68.868 -0.034 0.000 1.132 142 T HN -0.088 nan 8.240 nan 0.000 0.531 143 S N 1.561 117.242 115.700 -0.032 0.000 2.572 143 S HA 0.303 4.779 4.470 0.010 0.000 0.279 143 S C 1.448 175.992 174.600 -0.093 0.000 1.341 143 S CA -0.594 57.584 58.200 -0.036 0.000 1.043 143 S CB 0.006 63.250 63.200 0.074 0.000 0.887 143 S HN 0.528 nan 8.310 nan 0.000 0.516 144 I N 0.933 121.351 120.570 -0.253 0.000 3.419 144 I HA 0.333 4.509 4.170 0.010 0.000 0.286 144 I C -0.381 175.602 176.117 -0.223 0.000 1.268 144 I CA 0.008 61.095 61.300 -0.356 0.000 1.414 144 I CB -0.051 37.569 38.000 -0.633 0.000 1.074 144 I HN 0.253 nan 8.210 nan 0.000 0.457 145 F N 1.720 121.581 119.950 -0.148 0.000 2.518 145 F HA 0.514 5.049 4.527 0.013 0.000 0.338 145 F C 1.101 176.881 175.800 -0.032 0.000 1.065 145 F CA -2.169 55.738 58.000 -0.156 0.000 1.012 145 F CB 0.946 39.782 39.000 -0.273 0.000 1.297 145 F HN -0.062 nan 8.300 nan 0.000 0.489 146 S N -1.191 114.601 115.700 0.153 0.000 2.584 146 S HA 0.092 4.569 4.470 0.010 0.000 0.270 146 S C 1.187 175.913 174.600 0.211 0.000 1.346 146 S CA 0.083 58.349 58.200 0.110 0.000 1.018 146 S CB 0.557 63.776 63.200 0.033 0.000 0.899 146 S HN 0.772 nan 8.310 nan 0.000 0.542 147 T N -1.344 113.318 114.554 0.179 0.000 2.849 147 T HA -0.032 4.325 4.350 0.010 0.000 0.270 147 T C 0.535 175.415 174.700 0.301 0.000 1.066 147 T CA 0.800 63.032 62.100 0.220 0.000 1.130 147 T CB -0.511 68.428 68.868 0.119 0.000 0.864 147 T HN 0.464 nan 8.240 nan 0.000 0.481 148 V N 1.570 121.610 119.914 0.210 0.000 2.487 148 V HA 0.559 4.685 4.120 0.010 0.000 0.298 148 V C -0.517 175.632 176.094 0.092 0.000 1.028 148 V CA -1.038 61.380 62.300 0.197 0.000 0.860 148 V CB 2.053 33.949 31.823 0.122 0.000 0.991 148 V HN 0.193 nan 8.190 nan 0.000 0.427 149 V N 3.997 123.942 119.914 0.052 0.000 2.459 149 V HA 0.395 4.521 4.120 0.010 0.000 0.295 149 V C 0.106 176.244 176.094 0.073 0.000 1.029 149 V CA -0.587 61.660 62.300 -0.089 0.000 0.874 149 V CB 1.797 33.363 31.823 -0.427 0.000 0.985 149 V HN 0.950 nan 8.190 nan 0.000 0.438 150 E N 3.671 123.926 120.200 0.092 0.000 2.130 150 E HA 0.588 4.945 4.350 0.010 0.000 0.284 150 E C -0.322 176.393 176.600 0.192 0.000 1.018 150 E CA -0.499 55.980 56.400 0.132 0.000 0.817 150 E CB 1.136 30.883 29.700 0.077 0.000 1.078 150 E HN 0.830 nan 8.360 nan 0.000 0.396 151 A N 4.314 127.207 122.820 0.122 0.000 2.276 151 A HA 0.481 4.807 4.320 0.010 0.000 0.316 151 A C -0.777 176.842 177.584 0.058 0.000 1.229 151 A CA -0.625 51.375 52.037 -0.062 0.000 0.851 151 A CB 1.127 19.971 19.000 -0.260 0.000 1.165 151 A HN 0.444 nan 8.150 nan 0.000 0.513 152 V N 2.740 122.668 119.914 0.024 0.000 2.448 152 V HA 0.637 4.763 4.120 0.010 0.000 0.295 152 V C 0.356 176.360 176.094 -0.151 0.000 1.025 152 V CA -0.207 62.078 62.300 -0.026 0.000 0.859 152 V CB 1.827 33.680 31.823 0.050 0.000 0.988 152 V HN 1.057 nan 8.190 nan 0.000 0.431 153 T N 1.414 115.853 114.554 -0.191 0.000 2.856 153 T HA 0.727 5.083 4.350 0.010 0.000 0.283 153 T C -1.163 173.349 174.700 -0.312 0.000 1.008 153 T CA -0.568 61.440 62.100 -0.153 0.000 0.997 153 T CB 1.226 70.087 68.868 -0.013 0.000 0.992 153 T HN 0.357 nan 8.240 nan 0.000 0.454 154 Y N 1.941 122.245 120.300 0.008 0.000 2.345 154 Y HA 0.538 5.094 4.550 0.010 0.000 0.331 154 Y C 1.026 176.943 175.900 0.029 0.000 0.959 154 Y CA -0.764 57.349 58.100 0.021 0.000 1.204 154 Y CB 1.643 40.115 38.460 0.020 0.000 1.135 154 Y HN 1.024 nan 8.280 nan 0.000 0.477 155 T N -1.843 112.793 114.554 0.136 0.000 2.910 155 T HA 0.655 5.011 4.350 0.010 0.000 0.287 155 T C 0.905 175.663 174.700 0.096 0.000 1.050 155 T CA -0.497 61.665 62.100 0.105 0.000 1.011 155 T CB 1.663 70.574 68.868 0.073 0.000 1.195 155 T HN 1.053 nan 8.240 nan 0.000 0.540 156 G N -0.015 108.834 108.800 0.081 0.000 2.162 156 G HA2 -0.248 3.718 3.960 0.010 0.000 0.260 156 G HA3 -0.248 3.718 3.960 0.010 0.000 0.260 156 G C 0.812 175.756 174.900 0.073 0.000 0.976 156 G CA 0.450 45.591 45.100 0.069 0.000 0.655 156 G HN 0.810 nan 8.290 nan 0.000 0.533 157 L N -0.223 121.055 121.223 0.090 0.000 2.083 157 L HA 0.136 4.483 4.340 0.010 0.000 0.209 157 L C 2.459 179.374 176.870 0.074 0.000 1.083 157 L CA 1.389 56.283 54.840 0.090 0.000 0.752 157 L CB -0.973 41.154 42.059 0.112 0.000 0.899 157 L HN 0.577 nan 8.230 nan 0.000 0.433 158 A N 0.000 122.864 122.820 0.073 0.000 2.254 158 A HA 0.000 4.326 4.320 0.010 0.000 0.244 158 A CA 0.000 52.073 52.037 0.060 0.000 0.836 158 A CB 0.000 19.037 19.000 0.062 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486