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 1upt_1_E DATA FIRST_RESID 13 DATA SEQUENCE HXTREXRILI LGLDGAGKTT ILYRLQVGEV VTTIPTIGFN VETVTYKNLK DATA SEQUENCE FQVWDLGGLT SIRPYWRCYY SNTDAVIYVV DSCDRDRIGI SKSELVAXLE DATA SEQUENCE EEELRKAILV VFANKQDXEQ AXTSSEXANS LGLPALKDRK WQIFKTSATK DATA SEQUENCE GTGLDEAXEW LVETLKSR 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 13 H HA 0.000 nan 4.556 nan 0.000 0.296 13 H C 0.000 175.319 175.328 -0.014 0.000 0.993 13 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 13 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 16 R N 1.665 122.177 120.500 0.020 0.000 2.459 16 R HA 0.612 4.952 4.340 0.000 0.000 0.281 16 R C 0.380 176.653 176.300 -0.045 0.000 1.050 16 R CA -0.493 55.606 56.100 -0.000 0.000 1.055 16 R CB 1.143 31.459 30.300 0.027 0.000 1.045 16 R HN 0.456 nan 8.270 nan 0.000 0.495 20 I N 5.636 126.306 120.570 0.167 0.000 2.545 20 I HA 0.428 4.598 4.170 0.000 0.000 0.292 20 I C -0.589 175.571 176.117 0.071 0.000 1.040 20 I CA -0.994 60.339 61.300 0.056 0.000 1.068 20 I CB 2.101 40.077 38.000 -0.039 0.000 1.251 20 I HN 0.397 nan 8.210 nan 0.000 0.424 21 L N 6.458 127.674 121.223 -0.012 0.000 2.329 21 L HA 0.598 4.938 4.340 0.000 0.000 0.279 21 L C -0.608 176.187 176.870 -0.125 0.000 1.014 21 L CA -0.715 54.102 54.840 -0.038 0.000 0.814 21 L CB 2.017 44.029 42.059 -0.077 0.000 1.257 21 L HN 0.421 nan 8.230 nan 0.000 0.424 22 I N 4.353 124.833 120.570 -0.149 0.000 2.330 22 I HA 0.432 4.602 4.170 0.000 0.000 0.289 22 I C -0.370 175.576 176.117 -0.284 0.000 1.001 22 I CA -0.238 60.930 61.300 -0.220 0.000 1.193 22 I CB 1.216 39.091 38.000 -0.208 0.000 1.345 22 I HN 0.395 nan 8.210 nan 0.000 0.461 23 L N 5.249 126.274 121.223 -0.329 0.000 2.283 23 L HA 1.002 5.342 4.340 0.000 0.000 0.259 23 L C 0.215 176.836 176.870 -0.415 0.000 1.027 23 L CA -0.787 53.732 54.840 -0.535 0.000 0.828 23 L CB 2.191 43.860 42.059 -0.651 0.000 1.380 23 L HN 0.764 nan 8.230 nan 0.000 0.425 24 G N 0.133 108.713 108.800 -0.366 0.000 2.339 24 G HA2 0.136 4.096 3.960 0.000 0.000 0.381 24 G HA3 0.136 4.096 3.960 0.000 0.000 0.381 24 G C -1.435 173.563 174.900 0.165 0.000 1.400 24 G CA -1.147 43.803 45.100 -0.249 0.000 1.002 24 G HN 0.444 nan 8.290 nan 0.000 0.633 25 L N 1.135 122.418 121.223 0.100 0.000 2.473 25 L HA 0.260 4.600 4.340 0.000 0.000 0.268 25 L C 1.085 178.010 176.870 0.092 0.000 1.215 25 L CA -0.648 54.271 54.840 0.133 0.000 0.823 25 L CB 0.261 42.358 42.059 0.064 0.000 1.099 25 L HN 0.818 nan 8.230 nan 0.000 0.483 26 D N 0.926 121.380 120.400 0.091 0.000 2.506 26 D HA -0.027 4.613 4.640 0.000 0.000 0.234 26 D C 0.985 177.309 176.300 0.039 0.000 1.143 26 D CA 0.552 54.593 54.000 0.067 0.000 0.871 26 D CB 0.889 41.722 40.800 0.054 0.000 1.190 26 D HN 0.805 nan 8.370 nan 0.000 0.459 27 G N 1.458 110.279 108.800 0.035 0.000 2.184 27 G HA2 -0.341 3.620 3.960 0.000 0.000 0.264 27 G HA3 -0.341 3.620 3.960 0.000 0.000 0.264 27 G C 1.057 175.967 174.900 0.016 0.000 0.975 27 G CA 0.877 45.992 45.100 0.024 0.000 0.642 27 G HN 0.992 nan 8.290 nan 0.000 0.536 28 A N -0.328 122.495 122.820 0.007 0.000 2.015 28 A HA 0.477 4.798 4.320 0.000 0.000 0.219 28 A C 2.646 180.233 177.584 0.004 0.000 1.163 28 A CA 2.414 54.445 52.037 -0.011 0.000 0.646 28 A CB -0.410 18.557 19.000 -0.055 0.000 0.806 28 A HN 2.519 nan 8.150 nan 0.000 0.448 29 G N -1.400 107.408 108.800 0.013 0.000 2.148 29 G HA2 -0.167 3.793 3.960 0.000 0.000 0.157 29 G HA3 -0.167 3.793 3.960 0.000 0.000 0.157 29 G C 0.725 175.639 174.900 0.023 0.000 1.012 29 G CA 0.481 45.598 45.100 0.029 0.000 0.677 29 G HN 0.427 nan 8.290 nan 0.000 0.506 30 K N -0.175 120.222 120.400 -0.005 0.000 2.032 30 K HA -0.083 4.237 4.320 0.000 0.000 0.209 30 K C 2.521 179.112 176.600 -0.015 0.000 1.048 30 K CA 1.952 58.215 56.287 -0.040 0.000 0.927 30 K CB -0.285 32.178 32.500 -0.063 0.000 0.712 30 K HN 0.319 nan 8.250 nan 0.000 0.441 31 T N 0.749 115.324 114.554 0.036 0.000 2.777 31 T HA -0.099 4.251 4.350 0.000 0.000 0.266 31 T C 1.934 176.727 174.700 0.155 0.000 1.040 31 T CA 1.686 63.845 62.100 0.099 0.000 1.141 31 T CB -0.344 68.612 68.868 0.146 0.000 0.868 31 T HN 0.284 nan 8.240 nan 0.000 0.444 32 T N 2.204 116.828 114.554 0.117 0.000 2.720 32 T HA -0.005 4.345 4.350 0.000 0.000 0.268 32 T C 1.960 176.723 174.700 0.104 0.000 1.037 32 T CA 0.964 63.136 62.100 0.120 0.000 1.144 32 T CB -0.404 68.513 68.868 0.082 0.000 0.864 32 T HN 0.315 nan 8.240 nan 0.000 0.444 33 I N 0.503 121.114 120.570 0.068 0.000 2.202 33 I HA -0.123 4.048 4.170 0.000 0.000 0.242 33 I C 2.313 178.431 176.117 0.001 0.000 1.091 33 I CA 0.727 62.066 61.300 0.065 0.000 1.368 33 I CB -0.355 37.689 38.000 0.074 0.000 1.058 33 I HN 0.156 nan 8.210 nan 0.000 0.410 34 L N 0.387 121.559 121.223 -0.085 0.000 1.990 34 L HA -0.278 4.062 4.340 0.000 0.000 0.213 34 L C 2.300 178.988 176.870 -0.304 0.000 1.072 34 L CA 2.180 56.872 54.840 -0.247 0.000 0.755 34 L CB -0.912 40.910 42.059 -0.395 0.000 0.889 34 L HN 0.180 nan 8.230 nan 0.000 0.432 35 Y N -0.749 119.562 120.300 0.018 0.000 2.395 35 Y HA -0.074 4.476 4.550 0.001 0.000 0.293 35 Y C 2.757 178.676 175.900 0.032 0.000 1.123 35 Y CA 1.255 59.367 58.100 0.021 0.000 1.227 35 Y CB -0.419 38.049 38.460 0.013 0.000 1.012 35 Y HN 0.209 nan 8.280 nan 0.000 0.552 36 R N 0.595 121.174 120.500 0.131 0.000 2.081 36 R HA -0.135 4.205 4.340 0.000 0.000 0.235 36 R C 1.846 178.196 176.300 0.084 0.000 1.131 36 R CA 1.391 57.551 56.100 0.100 0.000 0.960 36 R CB -0.570 29.781 30.300 0.086 0.000 0.856 36 R HN 0.332 nan 8.270 nan 0.000 0.436 37 L N 0.059 121.316 121.223 0.057 0.000 2.093 37 L HA -0.164 4.176 4.340 0.000 0.000 0.208 37 L C 2.798 179.712 176.870 0.073 0.000 1.085 37 L CA 1.533 56.411 54.840 0.063 0.000 0.755 37 L CB -0.462 41.608 42.059 0.019 0.000 0.904 37 L HN 0.422 nan 8.230 nan 0.000 0.435 38 Q N -0.090 119.736 119.800 0.044 0.000 2.062 38 Q HA -0.118 4.223 4.340 0.000 0.000 0.196 38 Q C 1.785 177.842 176.000 0.094 0.000 0.967 38 Q CA 2.004 57.843 55.803 0.060 0.000 0.832 38 Q CB 0.420 29.178 28.738 0.033 0.000 0.899 38 Q HN 0.484 nan 8.270 nan 0.000 0.442 39 V N -5.385 114.598 119.914 0.115 0.000 3.432 39 V HA 0.489 4.609 4.120 0.000 0.000 0.298 39 V C 0.834 176.977 176.094 0.082 0.000 1.464 39 V CA 0.493 62.852 62.300 0.100 0.000 1.046 39 V CB 0.493 32.383 31.823 0.111 0.000 0.887 39 V HN 0.365 nan 8.190 nan 0.000 0.441 40 G N 0.637 109.489 108.800 0.087 0.000 2.143 40 G HA2 -0.202 3.758 3.960 0.000 0.000 0.248 40 G HA3 -0.202 3.758 3.960 0.000 0.000 0.248 40 G C -0.090 174.847 174.900 0.062 0.000 0.991 40 G CA 0.609 45.751 45.100 0.071 0.000 0.689 40 G HN 0.682 nan 8.290 nan 0.000 0.522 41 E N -0.649 119.595 120.200 0.072 0.000 2.263 41 E HA 0.548 4.899 4.350 0.000 0.000 0.264 41 E C -0.128 176.513 176.600 0.068 0.000 0.923 41 E CA -0.979 55.455 56.400 0.057 0.000 0.802 41 E CB 2.410 32.137 29.700 0.045 0.000 1.228 41 E HN 0.099 nan 8.360 nan 0.000 0.417 42 V N 2.213 122.157 119.914 0.049 0.000 2.427 42 V HA 0.101 4.221 4.120 0.000 0.000 0.268 42 V C 0.539 176.653 176.094 0.033 0.000 1.046 42 V CA -0.419 61.910 62.300 0.049 0.000 0.970 42 V CB 0.594 32.438 31.823 0.035 0.000 1.001 42 V HN 0.471 nan 8.190 nan 0.000 0.476 43 V N 2.614 122.551 119.914 0.038 0.000 2.973 43 V HA 0.622 4.742 4.120 0.000 0.000 0.314 43 V C 0.234 176.321 176.094 -0.012 0.000 1.066 43 V CA -0.404 61.888 62.300 -0.014 0.000 1.021 43 V CB 1.741 33.511 31.823 -0.089 0.000 1.076 43 V HN 0.696 nan 8.190 nan 0.000 0.462 44 T N 3.081 117.613 114.554 -0.037 0.000 2.728 44 T HA 0.537 4.887 4.350 0.000 0.000 0.296 44 T C 0.269 174.948 174.700 -0.035 0.000 0.940 44 T CA 0.278 62.363 62.100 -0.026 0.000 1.013 44 T CB 0.371 69.223 68.868 -0.028 0.000 0.912 44 T HN 1.231 nan 8.240 nan 0.000 0.484 45 T N 1.451 116.000 114.554 -0.009 0.000 2.952 45 T HA 0.806 5.156 4.350 0.000 0.000 0.286 45 T C 0.054 174.756 174.700 0.003 0.000 1.024 45 T CA -1.034 61.067 62.100 0.001 0.000 1.029 45 T CB 0.915 69.804 68.868 0.036 0.000 1.094 45 T HN 0.607 nan 8.240 nan 0.000 0.515 46 I N -1.959 118.616 120.570 0.008 0.000 2.846 46 I HA 0.727 4.897 4.170 0.000 0.000 0.307 46 I C -2.852 173.281 176.117 0.027 0.000 1.053 46 I CA -3.272 58.035 61.300 0.012 0.000 1.050 46 I CB 1.383 39.385 38.000 0.003 0.000 1.239 46 I HN 0.361 nan 8.210 nan 0.000 0.439 47 P HA 0.111 nan 4.420 nan 0.000 0.264 47 P C -0.708 176.620 177.300 0.046 0.000 1.193 47 P CA 0.134 63.258 63.100 0.041 0.000 0.763 47 P CB 0.287 32.009 31.700 0.036 0.000 0.810 48 T N 4.807 119.399 114.554 0.063 0.000 2.739 48 T HA 0.248 4.598 4.350 0.000 0.000 0.298 48 T C 0.485 175.237 174.700 0.086 0.000 0.929 48 T CA -0.149 61.993 62.100 0.070 0.000 1.014 48 T CB -0.177 68.746 68.868 0.091 0.000 0.914 48 T HN 0.167 nan 8.240 nan 0.000 0.509 49 I N 4.329 124.938 120.570 0.065 0.000 2.317 49 I HA 0.493 4.664 4.170 0.000 0.000 0.286 49 I C 1.120 177.286 176.117 0.082 0.000 1.119 49 I CA 0.081 61.433 61.300 0.085 0.000 1.228 49 I CB -0.697 37.341 38.000 0.063 0.000 1.476 49 I HN 0.915 nan 8.210 nan 0.000 0.514 50 G N 5.630 114.514 108.800 0.141 0.000 2.249 50 G HA2 0.073 4.034 3.960 0.000 0.000 0.089 50 G HA3 0.073 4.034 3.960 0.000 0.000 0.089 50 G C -1.092 173.950 174.900 0.236 0.000 1.206 50 G CA -0.231 44.945 45.100 0.126 0.000 1.190 50 G HN 0.395 nan 8.290 nan 0.000 0.454 51 F N -0.326 119.700 119.950 0.127 0.000 2.719 51 F HA 0.789 5.316 4.527 0.001 0.000 0.309 51 F C -1.327 174.507 175.800 0.057 0.000 1.138 51 F CA -1.514 56.540 58.000 0.090 0.000 0.943 51 F CB 0.918 39.999 39.000 0.135 0.000 1.304 51 F HN 0.508 nan 8.300 nan 0.000 0.445 52 N N 0.423 119.275 118.700 0.254 0.000 2.269 52 N HA 0.692 5.432 4.740 0.000 0.000 0.304 52 N C -1.922 173.626 175.510 0.064 0.000 1.072 52 N CA -1.092 52.044 53.050 0.143 0.000 0.802 52 N CB 2.862 41.423 38.487 0.124 0.000 1.348 52 N HN 0.722 nan 8.380 nan 0.000 0.484 53 V N 1.170 121.038 119.914 -0.077 0.000 2.686 53 V HA 0.574 4.694 4.120 0.000 0.000 0.306 53 V C -1.501 174.433 176.094 -0.266 0.000 1.065 53 V CA -0.234 61.823 62.300 -0.405 0.000 0.894 53 V CB 1.582 32.762 31.823 -1.073 0.000 1.004 53 V HN 0.619 nan 8.190 nan 0.000 0.424 54 E N 2.959 123.009 120.200 -0.249 0.000 2.383 54 E HA 0.418 4.769 4.350 0.000 0.000 0.275 54 E C -1.036 175.506 176.600 -0.097 0.000 0.918 54 E CA -0.690 55.624 56.400 -0.144 0.000 0.764 54 E CB 2.281 31.891 29.700 -0.149 0.000 1.252 54 E HN 0.641 nan 8.360 nan 0.000 0.449 55 T N 1.014 115.546 114.554 -0.037 0.000 2.780 55 T HA 0.352 4.702 4.350 0.000 0.000 0.294 55 T C -0.004 174.721 174.700 0.042 0.000 0.949 55 T CA -0.296 61.812 62.100 0.014 0.000 1.074 55 T CB 0.542 69.418 68.868 0.014 0.000 0.910 55 T HN 0.078 nan 8.240 nan 0.000 0.501 56 V N 3.933 123.909 119.914 0.104 0.000 2.513 56 V HA 0.456 4.576 4.120 0.000 0.000 0.299 56 V C 0.279 176.509 176.094 0.226 0.000 1.035 56 V CA -0.719 61.670 62.300 0.150 0.000 0.889 56 V CB 2.208 34.121 31.823 0.150 0.000 0.988 56 V HN 0.924 nan 8.190 nan 0.000 0.440 57 T N 4.868 119.535 114.554 0.189 0.000 2.770 57 T HA 0.532 4.882 4.350 0.000 0.000 0.283 57 T C -1.268 173.592 174.700 0.266 0.000 0.988 57 T CA -0.185 62.018 62.100 0.173 0.000 0.957 57 T CB 0.538 69.451 68.868 0.076 0.000 0.930 57 T HN 0.549 nan 8.240 nan 0.000 0.443 58 Y N 2.393 122.816 120.300 0.205 0.000 2.373 58 Y HA 0.333 4.883 4.550 0.000 0.000 0.336 58 Y C 0.312 176.299 175.900 0.145 0.000 0.979 58 Y CA -1.118 57.094 58.100 0.186 0.000 1.080 58 Y CB 1.083 39.683 38.460 0.235 0.000 1.190 58 Y HN 0.659 nan 8.280 nan 0.000 0.446 59 K N 4.973 125.106 120.400 -0.445 0.000 3.177 59 K HA -0.384 3.936 4.320 0.000 0.000 0.266 59 K C 0.016 176.575 176.600 -0.068 0.000 0.937 59 K CA 1.431 57.575 56.287 -0.238 0.000 0.702 59 K CB -1.321 31.076 32.500 -0.171 0.000 1.365 59 K HN 1.029 nan 8.250 nan 0.000 0.466 60 N N -1.520 117.147 118.700 -0.055 0.000 2.778 60 N HA -0.223 4.517 4.740 0.000 0.000 0.249 60 N C -0.463 175.021 175.510 -0.045 0.000 1.069 60 N CA 1.156 54.185 53.050 -0.036 0.000 0.831 60 N CB -0.637 37.826 38.487 -0.039 0.000 1.142 60 N HN 0.322 nan 8.380 nan 0.000 0.573 61 L N 0.419 121.619 121.223 -0.038 0.000 2.357 61 L HA 0.381 4.721 4.340 0.000 0.000 0.273 61 L C 0.603 177.275 176.870 -0.331 0.000 1.080 61 L CA -0.411 54.314 54.840 -0.192 0.000 0.803 61 L CB 0.942 42.885 42.059 -0.193 0.000 1.174 61 L HN -0.044 nan 8.230 nan 0.000 0.443 62 K N 2.751 122.862 120.400 -0.481 0.000 2.206 62 K HA 0.569 4.889 4.320 0.000 0.000 0.264 62 K C -1.296 174.918 176.600 -0.644 0.000 0.967 62 K CA -0.392 55.678 56.287 -0.361 0.000 0.844 62 K CB 1.842 34.242 32.500 -0.167 0.000 1.099 62 K HN 0.225 nan 8.250 nan 0.000 0.441 63 F N 0.788 120.764 119.950 0.044 0.000 2.547 63 F HA 0.249 4.776 4.527 0.000 0.000 0.316 63 F C 0.496 176.317 175.800 0.034 0.000 1.121 63 F CA -0.845 57.181 58.000 0.042 0.000 0.911 63 F CB 1.938 40.960 39.000 0.036 0.000 1.179 63 F HN 0.320 nan 8.300 nan 0.000 0.443 64 Q N 3.028 122.964 119.800 0.226 0.000 2.296 64 Q HA 0.609 4.950 4.340 0.000 0.000 0.257 64 Q C -1.677 174.439 176.000 0.195 0.000 0.942 64 Q CA -0.415 55.480 55.803 0.152 0.000 0.939 64 Q CB 1.312 30.159 28.738 0.182 0.000 1.198 64 Q HN 0.608 nan 8.270 nan 0.000 0.429 65 V N 4.992 124.937 119.914 0.051 0.000 2.409 65 V HA 0.362 4.482 4.120 0.000 0.000 0.291 65 V C -1.125 174.944 176.094 -0.041 0.000 1.020 65 V CA -0.744 61.589 62.300 0.053 0.000 0.848 65 V CB 0.894 32.701 31.823 -0.027 0.000 0.990 65 V HN 0.742 nan 8.190 nan 0.000 0.430 66 W N 2.665 123.919 121.300 -0.077 0.000 2.376 66 W HA 0.538 5.199 4.660 0.001 0.000 0.312 66 W C -0.102 176.332 176.519 -0.142 0.000 1.060 66 W CA -0.601 56.684 57.345 -0.100 0.000 1.221 66 W CB 1.212 30.585 29.460 -0.146 0.000 1.281 66 W HN 0.600 nan 8.180 nan 0.000 0.456 67 D N 4.119 124.560 120.400 0.068 0.000 2.412 67 D HA 0.361 5.001 4.640 0.000 0.000 0.224 67 D C -0.985 175.342 176.300 0.045 0.000 1.093 67 D CA -0.190 53.807 54.000 -0.003 0.000 0.850 67 D CB 0.574 41.353 40.800 -0.034 0.000 1.046 67 D HN 0.280 nan 8.370 nan 0.000 0.507 68 L N 2.985 124.172 121.223 -0.060 0.000 2.309 68 L HA 0.597 4.937 4.340 0.000 0.000 0.282 68 L C 1.366 178.311 176.870 0.125 0.000 1.036 68 L CA -1.382 53.449 54.840 -0.015 0.000 0.806 68 L CB 1.743 43.653 42.059 -0.248 0.000 1.220 68 L HN 0.444 nan 8.230 nan 0.000 0.429 69 G N 0.907 109.852 108.800 0.242 0.000 2.491 69 G HA2 0.308 4.268 3.960 0.000 0.000 0.238 69 G HA3 0.308 4.268 3.960 0.000 0.000 0.238 69 G C 0.757 175.901 174.900 0.407 0.000 1.277 69 G CA 0.082 45.334 45.100 0.254 0.000 0.851 69 G HN 0.892 nan 8.290 nan 0.000 0.573 70 G N 1.241 110.224 108.800 0.306 0.000 3.277 70 G HA2 0.208 4.168 3.960 0.000 0.000 0.243 70 G HA3 0.208 4.168 3.960 0.000 0.000 0.243 70 G C 0.702 175.681 174.900 0.132 0.000 1.107 70 G CA -0.483 44.829 45.100 0.354 0.000 0.771 70 G HN 0.494 nan 8.290 nan 0.000 0.544 71 L N 1.438 122.711 121.223 0.084 0.000 2.543 71 L HA -0.017 4.323 4.340 0.000 0.000 0.285 71 L C 1.966 178.797 176.870 -0.065 0.000 1.236 71 L CA 0.451 55.300 54.840 0.015 0.000 0.871 71 L CB 0.704 42.780 42.059 0.028 0.000 1.121 71 L HN 0.136 nan 8.230 nan 0.000 0.501 72 T N 1.178 115.685 114.554 -0.077 0.000 2.653 72 T HA -0.218 4.132 4.350 0.000 0.000 0.268 72 T C 1.807 176.391 174.700 -0.193 0.000 1.035 72 T CA 2.082 64.102 62.100 -0.133 0.000 1.154 72 T CB -0.116 68.699 68.868 -0.089 0.000 0.862 72 T HN 0.872 nan 8.240 nan 0.000 0.441 73 S N 1.600 117.213 115.700 -0.145 0.000 2.481 73 S HA 0.024 4.494 4.470 0.000 0.000 0.231 73 S C 1.900 176.306 174.600 -0.324 0.000 0.996 73 S CA 0.678 58.774 58.200 -0.173 0.000 0.942 73 S CB -0.796 62.362 63.200 -0.069 0.000 0.768 73 S HN 0.797 nan 8.310 nan 0.000 0.520 74 I N -2.437 117.953 120.570 -0.300 0.000 4.018 74 I HA 0.368 4.538 4.170 0.000 0.000 0.337 74 I C 1.958 177.752 176.117 -0.538 0.000 1.327 74 I CA -0.546 60.510 61.300 -0.407 0.000 1.100 74 I CB -0.001 38.034 38.000 0.058 0.000 1.025 74 I HN -0.003 nan 8.210 nan 0.000 0.396 75 R N 1.914 122.018 120.500 -0.659 0.000 2.120 75 R HA -0.024 4.317 4.340 0.000 0.000 0.234 75 R C -0.558 175.214 176.300 -0.880 0.000 1.123 75 R CA 1.444 56.841 56.100 -1.171 0.000 0.975 75 R CB -1.613 28.008 30.300 -1.132 0.000 0.866 75 R HN 0.393 nan 8.270 nan 0.000 0.446 76 P HA -0.149 nan 4.420 nan 0.000 0.223 76 P C 0.240 177.435 177.300 -0.176 0.000 1.144 76 P CA 1.177 64.033 63.100 -0.407 0.000 0.783 76 P CB 0.027 31.495 31.700 -0.386 0.000 0.771 77 Y N -3.547 116.732 120.300 -0.036 0.000 2.523 77 Y HA 0.047 4.598 4.550 0.000 0.000 0.279 77 Y C 1.849 177.916 175.900 0.278 0.000 1.139 77 Y CA -0.952 57.212 58.100 0.108 0.000 1.296 77 Y CB -1.341 37.236 38.460 0.196 0.000 1.045 77 Y HN -0.025 nan 8.280 nan 0.000 0.538 78 W N 1.898 123.275 121.300 0.128 0.000 2.318 78 W HA -0.231 4.430 4.660 0.000 0.000 0.313 78 W C 2.466 178.752 176.519 -0.388 0.000 1.221 78 W CA 2.031 59.395 57.345 0.032 0.000 1.266 78 W CB -1.013 28.483 29.460 0.059 0.000 1.150 78 W HN 0.226 nan 8.180 nan 0.000 0.496 79 R N -0.358 119.891 120.500 -0.418 0.000 2.193 79 R HA -0.122 4.218 4.340 0.000 0.000 0.229 79 R C 1.875 177.856 176.300 -0.532 0.000 1.110 79 R CA 1.771 57.241 56.100 -1.050 0.000 0.988 79 R CB -1.544 28.517 30.300 -0.398 0.000 0.871 79 R HN 0.074 nan 8.270 nan 0.000 0.458 80 C N 0.321 119.476 119.300 -0.242 0.000 2.419 80 C HA -0.028 4.432 4.460 0.000 0.000 0.283 80 C C 1.384 176.119 174.990 -0.424 0.000 1.373 80 C CA 0.230 59.065 59.018 -0.306 0.000 1.781 80 C CB -1.168 26.347 27.740 -0.374 0.000 1.886 80 C HN 0.515 nan 8.230 nan 0.000 0.520 81 Y N -2.564 117.572 120.300 -0.274 0.000 2.457 81 Y HA 0.159 4.709 4.550 0.000 0.000 0.263 81 Y C 1.938 177.766 175.900 -0.120 0.000 1.164 81 Y CA 0.052 57.978 58.100 -0.290 0.000 1.274 81 Y CB -0.343 37.923 38.460 -0.323 0.000 1.097 81 Y HN 0.268 nan 8.280 nan 0.000 0.523 82 Y N -0.004 120.288 120.300 -0.014 0.000 2.457 82 Y HA 0.028 4.579 4.550 0.001 0.000 0.292 82 Y C 1.262 177.124 175.900 -0.063 0.000 1.125 82 Y CA -0.574 57.508 58.100 -0.029 0.000 1.254 82 Y CB -0.717 37.749 38.460 0.010 0.000 1.012 82 Y HN -0.153 nan 8.280 nan 0.000 0.555 83 S N 2.206 117.943 115.700 0.062 0.000 2.546 83 S HA -0.052 4.419 4.470 0.000 0.000 0.290 83 S C 0.504 175.094 174.600 -0.018 0.000 1.290 83 S CA -0.051 58.151 58.200 0.005 0.000 1.069 83 S CB -0.208 62.970 63.200 -0.037 0.000 0.846 83 S HN 0.448 nan 8.310 nan 0.000 0.495 84 N N 0.913 119.611 118.700 -0.003 0.000 2.756 84 N HA -0.134 4.606 4.740 0.000 0.000 0.248 84 N C -0.786 174.725 175.510 0.003 0.000 1.062 84 N CA 0.826 53.876 53.050 0.000 0.000 0.696 84 N CB -1.763 36.724 38.487 -0.000 0.000 0.946 84 N HN 0.572 nan 8.380 nan 0.000 0.548 85 T N 0.114 114.667 114.554 -0.002 0.000 2.749 85 T HA 0.219 4.570 4.350 0.000 0.000 0.287 85 T C 1.034 175.735 174.700 0.002 0.000 0.970 85 T CA -0.622 61.474 62.100 -0.006 0.000 0.980 85 T CB 1.359 70.205 68.868 -0.036 0.000 0.924 85 T HN 0.021 nan 8.240 nan 0.000 0.456 86 D N 1.952 122.370 120.400 0.029 0.000 2.213 86 D HA 0.207 4.847 4.640 0.000 0.000 0.205 86 D C 0.758 177.068 176.300 0.016 0.000 0.961 86 D CA 0.487 54.509 54.000 0.036 0.000 0.853 86 D CB 0.476 41.325 40.800 0.082 0.000 0.967 86 D HN 0.615 nan 8.370 nan 0.000 0.496 87 A N 0.128 122.948 122.820 0.001 0.000 2.594 87 A HA 0.525 4.846 4.320 0.000 0.000 0.295 87 A C -1.280 176.274 177.584 -0.049 0.000 1.071 87 A CA -0.565 51.462 52.037 -0.016 0.000 0.685 87 A CB 1.898 20.882 19.000 -0.026 0.000 1.285 87 A HN -0.101 nan 8.150 nan 0.000 0.405 88 V N 2.375 122.258 119.914 -0.052 0.000 2.384 88 V HA 0.393 4.513 4.120 0.000 0.000 0.287 88 V C -0.404 175.648 176.094 -0.072 0.000 1.020 88 V CA -0.179 62.069 62.300 -0.086 0.000 0.850 88 V CB 1.347 33.098 31.823 -0.119 0.000 0.987 88 V HN 0.682 nan 8.190 nan 0.000 0.436 89 I N 5.471 125.943 120.570 -0.163 0.000 2.297 89 I HA 0.278 4.449 4.170 0.000 0.000 0.291 89 I C -0.928 175.066 176.117 -0.205 0.000 1.033 89 I CA -0.430 60.690 61.300 -0.300 0.000 1.253 89 I CB 0.577 38.208 38.000 -0.615 0.000 1.396 89 I HN 0.559 nan 8.210 nan 0.000 0.476 90 Y N 7.450 127.615 120.300 -0.225 0.000 2.385 90 Y HA 0.447 4.997 4.550 0.001 0.000 0.341 90 Y C -0.389 175.457 175.900 -0.090 0.000 0.965 90 Y CA -0.722 57.287 58.100 -0.152 0.000 1.180 90 Y CB 0.942 39.351 38.460 -0.085 0.000 1.139 90 Y HN 0.217 nan 8.280 nan 0.000 0.502 91 V N 7.021 126.703 119.914 -0.386 0.000 2.407 91 V HA 0.453 4.574 4.120 0.000 0.000 0.278 91 V C -0.503 175.414 176.094 -0.295 0.000 1.037 91 V CA -0.779 61.386 62.300 -0.224 0.000 0.900 91 V CB 1.204 32.927 31.823 -0.166 0.000 0.983 91 V HN 0.499 nan 8.190 nan 0.000 0.459 92 V N 3.285 123.121 119.914 -0.129 0.000 2.531 92 V HA 0.342 4.462 4.120 0.000 0.000 0.301 92 V C -0.323 175.755 176.094 -0.027 0.000 1.034 92 V CA -0.738 61.500 62.300 -0.104 0.000 0.865 92 V CB 1.999 33.790 31.823 -0.054 0.000 0.995 92 V HN 0.898 nan 8.190 nan 0.000 0.424 93 D N 2.967 123.352 120.400 -0.025 0.000 2.346 93 D HA 0.085 4.726 4.640 0.000 0.000 0.260 93 D C 1.221 177.523 176.300 0.004 0.000 1.252 93 D CA 0.373 54.372 54.000 -0.002 0.000 0.895 93 D CB 1.441 42.240 40.800 -0.001 0.000 1.097 93 D HN 0.497 nan 8.370 nan 0.000 0.489 94 S N 2.274 117.981 115.700 0.011 0.000 2.500 94 S HA -0.122 4.348 4.470 0.000 0.000 0.239 94 S C 1.696 176.300 174.600 0.007 0.000 0.989 94 S CA 0.288 58.494 58.200 0.010 0.000 0.951 94 S CB 0.019 63.226 63.200 0.012 0.000 0.759 94 S HN 0.672 nan 8.310 nan 0.000 0.523 95 C N 0.965 120.269 119.300 0.007 0.000 2.780 95 C HA 0.198 4.659 4.460 0.000 0.000 0.267 95 C C 1.024 176.017 174.990 0.005 0.000 1.266 95 C CA -0.728 58.293 59.018 0.006 0.000 1.709 95 C CB -0.740 27.004 27.740 0.006 0.000 1.975 95 C HN 0.411 nan 8.230 nan 0.000 0.582 96 D N 1.095 121.498 120.400 0.005 0.000 2.558 96 D HA 0.122 4.762 4.640 0.000 0.000 0.221 96 D C 1.332 177.635 176.300 0.005 0.000 1.143 96 D CA 0.086 54.089 54.000 0.005 0.000 1.010 96 D CB 0.102 40.905 40.800 0.005 0.000 1.068 96 D HN 0.396 nan 8.370 nan 0.000 0.511 97 R N 0.834 121.336 120.500 0.004 0.000 2.092 97 R HA -0.095 4.245 4.340 0.000 0.000 0.231 97 R C 0.996 177.298 176.300 0.004 0.000 1.119 97 R CA 0.899 57.001 56.100 0.004 0.000 0.970 97 R CB 0.251 30.553 30.300 0.002 0.000 0.864 97 R HN 0.262 nan 8.270 nan 0.000 0.440 98 D N 0.053 120.455 120.400 0.003 0.000 2.219 98 D HA -0.088 4.553 4.640 0.000 0.000 0.205 98 D C 1.280 177.582 176.300 0.004 0.000 0.970 98 D CA 1.097 55.099 54.000 0.003 0.000 0.851 98 D CB 0.107 40.908 40.800 0.002 0.000 0.943 98 D HN 0.179 nan 8.370 nan 0.000 0.488 99 R N -0.180 120.325 120.500 0.007 0.000 2.472 99 R HA 0.280 4.620 4.340 0.000 0.000 0.279 99 R C 1.788 178.100 176.300 0.019 0.000 0.953 99 R CA -0.190 55.917 56.100 0.011 0.000 1.088 99 R CB 0.537 30.843 30.300 0.011 0.000 1.197 99 R HN 0.132 nan 8.270 nan 0.000 0.536 100 I N 0.595 121.175 120.570 0.017 0.000 2.361 100 I HA -0.135 4.036 4.170 0.000 0.000 0.251 100 I C 2.033 178.169 176.117 0.031 0.000 1.133 100 I CA 1.332 62.647 61.300 0.025 0.000 1.413 100 I CB -0.014 37.995 38.000 0.016 0.000 1.073 100 I HN 0.209 nan 8.210 nan 0.000 0.424 101 G N 1.130 109.942 108.800 0.019 0.000 2.422 101 G HA2 -0.215 3.746 3.960 0.000 0.000 0.218 101 G HA3 -0.215 3.746 3.960 0.000 0.000 0.218 101 G C 1.485 176.399 174.900 0.025 0.000 1.146 101 G CA 0.695 45.804 45.100 0.016 0.000 0.769 101 G HN 0.333 nan 8.290 nan 0.000 0.547 102 I N 1.494 122.081 120.570 0.029 0.000 2.252 102 I HA -0.093 4.077 4.170 0.000 0.000 0.245 102 I C 2.849 179.018 176.117 0.086 0.000 1.102 102 I CA 1.101 62.423 61.300 0.037 0.000 1.385 102 I CB -1.287 36.727 38.000 0.023 0.000 1.064 102 I HN 0.091 nan 8.210 nan 0.000 0.414 103 S N 0.619 116.386 115.700 0.112 0.000 2.382 103 S HA -0.215 4.255 4.470 0.000 0.000 0.228 103 S C 2.017 176.757 174.600 0.234 0.000 1.027 103 S CA 1.435 59.771 58.200 0.227 0.000 0.991 103 S CB -0.200 63.106 63.200 0.176 0.000 0.823 103 S HN 0.424 nan 8.310 nan 0.000 0.469 104 K N 1.438 121.904 120.400 0.111 0.000 2.026 104 K HA -0.127 4.194 4.320 0.000 0.000 0.208 104 K C 2.287 178.897 176.600 0.017 0.000 1.048 104 K CA 1.767 58.078 56.287 0.041 0.000 0.929 104 K CB -0.285 32.219 32.500 0.007 0.000 0.713 104 K HN 0.462 nan 8.250 nan 0.000 0.439 105 S N 0.397 116.114 115.700 0.028 0.000 2.406 105 S HA -0.057 4.414 4.470 0.000 0.000 0.228 105 S C 1.654 176.271 174.600 0.029 0.000 1.020 105 S CA 0.637 58.845 58.200 0.013 0.000 0.965 105 S CB -0.122 63.081 63.200 0.006 0.000 0.798 105 S HN 0.299 nan 8.310 nan 0.000 0.488 106 E N 1.087 121.335 120.200 0.080 0.000 2.150 106 E HA 0.010 4.360 4.350 0.000 0.000 0.193 106 E C 1.965 178.627 176.600 0.103 0.000 0.985 106 E CA 0.619 57.098 56.400 0.133 0.000 0.814 106 E CB -0.406 29.441 29.700 0.245 0.000 0.752 106 E HN 0.474 nan 8.360 nan 0.000 0.466 107 L N 0.577 121.788 121.223 -0.021 0.000 2.072 107 L HA -0.101 4.240 4.340 0.000 0.000 0.205 107 L C 2.268 179.042 176.870 -0.159 0.000 1.079 107 L CA 1.024 55.705 54.840 -0.264 0.000 0.752 107 L CB -0.325 41.469 42.059 -0.441 0.000 0.906 107 L HN -0.135 nan 8.230 nan 0.000 0.436 108 V N 0.357 120.216 119.914 -0.092 0.000 2.287 108 V HA -0.210 3.910 4.120 0.000 0.000 0.248 108 V C 1.916 177.990 176.094 -0.033 0.000 1.053 108 V CA 1.096 63.355 62.300 -0.067 0.000 1.027 108 V CB -1.444 30.352 31.823 -0.046 0.000 0.646 108 V HN 0.537 nan 8.190 nan 0.000 0.447 112 E N 1.089 121.280 120.200 -0.015 0.000 2.427 112 E HA 0.053 4.404 4.350 0.000 0.000 0.196 112 E C 0.244 176.857 176.600 0.022 0.000 1.028 112 E CA 0.443 56.845 56.400 0.004 0.000 0.864 112 E CB 0.338 30.046 29.700 0.012 0.000 0.813 112 E HN 0.386 nan 8.360 nan 0.000 0.514 113 E N 1.177 121.400 120.200 0.038 0.000 2.290 113 E HA 0.012 4.362 4.350 0.000 0.000 0.277 113 E C 0.654 177.278 176.600 0.040 0.000 1.035 113 E CA 0.037 56.483 56.400 0.076 0.000 0.873 113 E CB 1.061 30.873 29.700 0.186 0.000 1.029 113 E HN 0.186 nan 8.360 nan 0.000 0.419 114 E N 2.250 122.475 120.200 0.042 0.000 2.118 114 E HA -0.226 4.125 4.350 0.000 0.000 0.195 114 E C 1.108 177.724 176.600 0.026 0.000 0.992 114 E CA 1.210 57.626 56.400 0.027 0.000 0.804 114 E CB 0.214 29.929 29.700 0.026 0.000 0.741 114 E HN 0.482 nan 8.360 nan 0.000 0.458 115 E N -0.098 120.132 120.200 0.051 0.000 2.268 115 E HA -0.113 4.237 4.350 0.000 0.000 0.195 115 E C 1.333 177.939 176.600 0.010 0.000 0.995 115 E CA 0.491 56.921 56.400 0.051 0.000 0.836 115 E CB 0.151 29.917 29.700 0.109 0.000 0.763 115 E HN 0.261 nan 8.360 nan 0.000 0.491 116 L N 0.632 121.833 121.223 -0.036 0.000 2.653 116 L HA 0.152 4.492 4.340 0.000 0.000 0.231 116 L C 2.145 178.976 176.870 -0.065 0.000 1.153 116 L CA -0.152 54.621 54.840 -0.112 0.000 0.933 116 L CB -0.110 41.790 42.059 -0.265 0.000 1.175 116 L HN 0.079 nan 8.230 nan 0.000 0.473 117 R N 2.267 122.750 120.500 -0.028 0.000 2.096 117 R HA -0.221 4.119 4.340 0.000 0.000 0.240 117 R C 2.027 178.323 176.300 -0.006 0.000 1.139 117 R CA 2.235 58.328 56.100 -0.012 0.000 0.952 117 R CB -0.014 30.285 30.300 -0.000 0.000 0.854 117 R HN 0.433 nan 8.270 nan 0.000 0.436 118 K N -0.328 120.068 120.400 -0.006 0.000 2.393 118 K HA 0.235 4.556 4.320 0.000 0.000 0.193 118 K C 0.164 176.765 176.600 0.002 0.000 1.026 118 K CA 0.395 56.684 56.287 0.002 0.000 1.064 118 K CB 0.369 32.872 32.500 0.004 0.000 0.833 118 K HN 0.133 nan 8.250 nan 0.000 0.521 119 A N 1.980 124.792 122.820 -0.013 0.000 2.477 119 A HA 0.251 4.571 4.320 0.000 0.000 0.246 119 A C -0.008 177.589 177.584 0.021 0.000 1.078 119 A CA -0.453 51.576 52.037 -0.014 0.000 0.770 119 A CB -0.157 18.806 19.000 -0.061 0.000 1.011 119 A HN 0.368 nan 8.150 nan 0.000 0.494 120 I N 1.613 122.207 120.570 0.040 0.000 2.575 120 I HA 0.127 4.297 4.170 0.000 0.000 0.285 120 I C -0.024 176.181 176.117 0.147 0.000 1.085 120 I CA -0.160 61.204 61.300 0.107 0.000 1.403 120 I CB 1.006 39.044 38.000 0.064 0.000 1.409 120 I HN 0.583 nan 8.210 nan 0.000 0.557 121 L N 8.208 129.583 121.223 0.252 0.000 2.280 121 L HA 0.492 4.832 4.340 0.000 0.000 0.287 121 L C -0.687 176.400 176.870 0.361 0.000 1.023 121 L CA -0.281 54.696 54.840 0.227 0.000 0.819 121 L CB 1.330 43.487 42.059 0.164 0.000 1.212 121 L HN 0.266 nan 8.230 nan 0.000 0.420 122 V N 5.814 125.911 119.914 0.304 0.000 2.384 122 V HA 0.486 4.606 4.120 0.000 0.000 0.287 122 V C -0.235 176.057 176.094 0.331 0.000 1.020 122 V CA -0.793 61.740 62.300 0.389 0.000 0.850 122 V CB 1.606 33.721 31.823 0.486 0.000 0.987 122 V HN 0.480 nan 8.190 nan 0.000 0.436 123 V N 5.312 125.443 119.914 0.361 0.000 2.350 123 V HA 0.425 4.545 4.120 0.000 0.000 0.276 123 V C -0.513 175.876 176.094 0.493 0.000 1.028 123 V CA -0.354 62.145 62.300 0.332 0.000 0.860 123 V CB 1.076 33.030 31.823 0.218 0.000 0.990 123 V HN 0.627 nan 8.190 nan 0.000 0.453 124 F N 3.617 123.624 119.950 0.096 0.000 2.335 124 F HA 0.541 5.068 4.527 0.000 0.000 0.365 124 F C 0.829 176.646 175.800 0.028 0.000 1.122 124 F CA -1.546 56.496 58.000 0.070 0.000 1.151 124 F CB 0.958 39.971 39.000 0.022 0.000 1.282 124 F HN 0.540 nan 8.300 nan 0.000 0.513 125 A N 3.949 126.874 122.820 0.176 0.000 2.671 125 A HA 0.294 4.615 4.320 0.000 0.000 0.306 125 A C 0.368 177.992 177.584 0.066 0.000 1.473 125 A CA -0.256 51.833 52.037 0.087 0.000 1.155 125 A CB -0.698 18.332 19.000 0.050 0.000 1.123 125 A HN 0.655 nan 8.150 nan 0.000 0.545 126 N N 1.180 119.922 118.700 0.070 0.000 2.476 126 N HA 0.336 5.077 4.740 0.000 0.000 0.276 126 N C -0.026 175.504 175.510 0.034 0.000 1.204 126 N CA -0.324 52.764 53.050 0.063 0.000 0.974 126 N CB 0.423 38.964 38.487 0.091 0.000 1.204 126 N HN 0.486 nan 8.380 nan 0.000 0.543 127 K N -0.213 120.204 120.400 0.029 0.000 3.117 127 K HA -0.189 4.131 4.320 0.000 0.000 0.269 127 K C -0.054 176.554 176.600 0.013 0.000 1.098 127 K CA 0.261 56.560 56.287 0.019 0.000 0.785 127 K CB -1.128 31.383 32.500 0.018 0.000 1.242 127 K HN 0.605 nan 8.250 nan 0.000 0.491 128 Q N 1.060 120.866 119.800 0.010 0.000 2.488 128 Q HA -0.069 4.271 4.340 0.000 0.000 0.211 128 Q C 0.936 176.938 176.000 0.003 0.000 0.967 128 Q CA 1.072 56.878 55.803 0.005 0.000 0.926 128 Q CB -0.032 28.706 28.738 0.001 0.000 0.992 128 Q HN 0.630 nan 8.270 nan 0.000 0.506 132 Q N 1.526 121.327 119.800 0.003 0.000 2.217 132 Q HA 0.392 4.733 4.340 0.000 0.000 0.226 132 Q C -0.079 175.923 176.000 0.003 0.000 0.875 132 Q CA 0.097 55.901 55.803 0.002 0.000 0.974 132 Q CB 0.675 29.414 28.738 0.002 0.000 1.079 132 Q HN 0.295 nan 8.270 nan 0.000 0.463 136 S N 0.462 116.155 115.700 -0.012 0.000 2.370 136 S HA -0.145 4.325 4.470 0.000 0.000 0.226 136 S C 2.164 176.757 174.600 -0.012 0.000 1.033 136 S CA 2.567 60.757 58.200 -0.018 0.000 1.011 136 S CB -0.762 62.414 63.200 -0.040 0.000 0.852 136 S HN 0.958 nan 8.310 nan 0.000 0.457 137 S N 1.105 116.798 115.700 -0.011 0.000 2.368 137 S HA -0.099 4.371 4.470 0.000 0.000 0.224 137 S C 0.938 175.537 174.600 -0.002 0.000 1.029 137 S CA 0.996 59.194 58.200 -0.004 0.000 0.988 137 S CB -0.776 62.420 63.200 -0.006 0.000 0.838 137 S HN 0.856 nan 8.310 nan 0.000 0.462 141 N N 1.161 119.836 118.700 -0.041 0.000 2.171 141 N HA -0.040 4.700 4.740 0.000 0.000 0.184 141 N C 1.610 177.094 175.510 -0.043 0.000 1.021 141 N CA 1.741 54.767 53.050 -0.039 0.000 0.854 141 N CB -0.265 38.212 38.487 -0.017 0.000 0.994 141 N HN 0.411 nan 8.380 nan 0.000 0.426 142 S N 0.664 116.346 115.700 -0.031 0.000 2.474 142 S HA 0.104 4.574 4.470 0.000 0.000 0.235 142 S C 1.750 176.334 174.600 -0.026 0.000 0.997 142 S CA 0.425 58.611 58.200 -0.022 0.000 0.949 142 S CB 0.045 63.239 63.200 -0.009 0.000 0.766 142 S HN 0.256 nan 8.310 nan 0.000 0.517 143 L N 0.223 121.417 121.223 -0.048 0.000 2.607 143 L HA 0.250 4.590 4.340 0.000 0.000 0.228 143 L C 1.473 178.273 176.870 -0.118 0.000 1.123 143 L CA 0.204 55.012 54.840 -0.053 0.000 0.890 143 L CB -0.171 41.861 42.059 -0.045 0.000 1.103 143 L HN 0.417 nan 8.230 nan 0.000 0.468 144 G N 0.400 109.123 108.800 -0.128 0.000 2.198 144 G HA2 -0.291 3.670 3.960 0.000 0.000 0.260 144 G HA3 -0.291 3.670 3.960 0.000 0.000 0.260 144 G C 0.852 175.596 174.900 -0.260 0.000 1.025 144 G CA 0.436 45.447 45.100 -0.149 0.000 0.769 144 G HN 0.321 nan 8.290 nan 0.000 0.507 145 L N -0.572 120.415 121.223 -0.393 0.000 2.046 145 L HA -0.056 4.285 4.340 0.000 0.000 0.208 145 L C 0.402 176.919 176.870 -0.589 0.000 1.077 145 L CA 1.837 56.190 54.840 -0.812 0.000 0.747 145 L CB -1.297 39.971 42.059 -1.319 0.000 0.896 145 L HN 0.204 nan 8.230 nan 0.000 0.432 146 P HA -0.138 nan 4.420 nan 0.000 0.221 146 P C 1.315 178.626 177.300 0.018 0.000 1.145 146 P CA 1.438 64.566 63.100 0.046 0.000 0.795 146 P CB 0.021 31.754 31.700 0.056 0.000 0.775 147 A N -0.882 121.902 122.820 -0.060 0.000 2.119 147 A HA -0.020 4.300 4.320 0.000 0.000 0.217 147 A C 1.052 178.611 177.584 -0.041 0.000 1.153 147 A CA 0.293 52.305 52.037 -0.042 0.000 0.692 147 A CB -1.137 17.828 19.000 -0.058 0.000 0.799 147 A HN 0.125 nan 8.150 nan 0.000 0.458 148 L N 1.319 122.488 121.223 -0.090 0.000 2.534 148 L HA 0.054 4.394 4.340 0.000 0.000 0.271 148 L C 0.115 177.011 176.870 0.043 0.000 1.178 148 L CA 0.246 55.043 54.840 -0.072 0.000 0.907 148 L CB 0.322 42.260 42.059 -0.201 0.000 1.164 148 L HN 0.250 nan 8.230 nan 0.000 0.482 149 K N 3.214 123.633 120.400 0.031 0.000 2.130 149 K HA 0.174 4.494 4.320 0.000 0.000 0.268 149 K C -0.301 176.337 176.600 0.063 0.000 0.983 149 K CA -0.797 55.522 56.287 0.053 0.000 0.893 149 K CB 1.040 33.558 32.500 0.029 0.000 1.066 149 K HN 0.541 nan 8.250 nan 0.000 0.450 150 D N 1.394 121.839 120.400 0.074 0.000 2.689 150 D HA -0.182 4.458 4.640 0.000 0.000 0.237 150 D C -0.550 175.801 176.300 0.085 0.000 1.148 150 D CA 1.079 55.118 54.000 0.066 0.000 0.656 150 D CB -0.508 40.316 40.800 0.040 0.000 1.050 150 D HN 0.336 nan 8.370 nan 0.000 0.426 151 R N 0.584 121.170 120.500 0.143 0.000 2.538 151 R HA 0.339 4.679 4.340 0.000 0.000 0.292 151 R C -0.945 175.517 176.300 0.270 0.000 1.008 151 R CA -0.608 55.610 56.100 0.197 0.000 0.896 151 R CB 1.180 31.611 30.300 0.219 0.000 1.187 151 R HN -0.148 nan 8.270 nan 0.000 0.440 152 K N 4.974 125.507 120.400 0.222 0.000 2.285 152 K HA 0.345 4.665 4.320 0.000 0.000 0.286 152 K C -0.829 176.039 176.600 0.446 0.000 1.072 152 K CA -0.201 56.233 56.287 0.244 0.000 0.913 152 K CB 0.775 33.374 32.500 0.164 0.000 1.067 152 K HN 0.561 nan 8.250 nan 0.000 0.479 153 W N 2.250 123.720 121.300 0.283 0.000 3.167 153 W HA 0.531 5.192 4.660 0.000 0.000 0.324 153 W C -1.528 174.894 176.519 -0.161 0.000 1.230 153 W CA -0.867 56.565 57.345 0.146 0.000 1.184 153 W CB 1.201 30.678 29.460 0.027 0.000 1.414 153 W HN 0.413 nan 8.180 nan 0.000 0.551 154 Q N 2.235 121.871 119.800 -0.273 0.000 2.435 154 Q HA 0.623 4.963 4.340 0.000 0.000 0.282 154 Q C -2.202 173.601 176.000 -0.329 0.000 1.020 154 Q CA -0.674 54.703 55.803 -0.711 0.000 0.820 154 Q CB 2.944 30.601 28.738 -1.802 0.000 1.436 154 Q HN 0.660 nan 8.270 nan 0.000 0.395 155 I N 2.846 123.177 120.570 -0.399 0.000 2.441 155 I HA 0.660 4.831 4.170 0.000 0.000 0.295 155 I C -1.488 174.238 176.117 -0.652 0.000 0.994 155 I CA -0.808 60.349 61.300 -0.239 0.000 1.144 155 I CB 0.705 38.693 38.000 -0.020 0.000 1.314 155 I HN 0.633 nan 8.210 nan 0.000 0.445 156 F N 5.684 125.590 119.950 -0.074 0.000 2.556 156 F HA 0.449 4.976 4.527 0.000 0.000 0.314 156 F C -0.261 175.460 175.800 -0.132 0.000 1.106 156 F CA -0.836 57.075 58.000 -0.148 0.000 0.911 156 F CB 1.783 40.629 39.000 -0.257 0.000 1.190 156 F HN 0.212 nan 8.300 nan 0.000 0.448 157 K N 2.246 122.677 120.400 0.052 0.000 2.383 157 K HA 0.409 4.729 4.320 0.000 0.000 0.286 157 K C -0.113 176.465 176.600 -0.037 0.000 1.051 157 K CA -0.146 56.145 56.287 0.007 0.000 0.974 157 K CB 0.636 33.136 32.500 0.001 0.000 0.968 157 K HN 0.750 nan 8.250 nan 0.000 0.475 158 T N -1.470 113.053 114.554 -0.052 0.000 2.906 158 T HA 0.394 4.744 4.350 0.000 0.000 0.295 158 T C -0.609 174.075 174.700 -0.028 0.000 1.075 158 T CA -0.929 61.116 62.100 -0.092 0.000 1.005 158 T CB 1.889 70.641 68.868 -0.194 0.000 1.136 158 T HN 0.268 nan 8.240 nan 0.000 0.498 159 S N 0.008 115.693 115.700 -0.025 0.000 2.756 159 S HA 0.600 5.070 4.470 0.000 0.000 0.303 159 S C 1.082 175.689 174.600 0.013 0.000 1.135 159 S CA -0.209 57.993 58.200 0.003 0.000 1.066 159 S CB 0.625 63.826 63.200 0.002 0.000 1.008 159 S HN 1.089 nan 8.310 nan 0.000 0.482 160 A N 3.555 126.397 122.820 0.037 0.000 2.014 160 A HA 0.013 4.334 4.320 0.000 0.000 0.218 160 A C 2.109 179.718 177.584 0.043 0.000 1.163 160 A CA 1.939 54.008 52.037 0.053 0.000 0.652 160 A CB -1.086 17.960 19.000 0.076 0.000 0.808 160 A HN 0.944 nan 8.150 nan 0.000 0.449 161 T N -2.491 112.084 114.554 0.034 0.000 2.851 161 T HA -0.012 4.338 4.350 0.000 0.000 0.262 161 T C 1.688 176.402 174.700 0.022 0.000 1.043 161 T CA 1.163 63.281 62.100 0.029 0.000 1.140 161 T CB -0.100 68.782 68.868 0.024 0.000 0.872 161 T HN 0.272 nan 8.240 nan 0.000 0.446 162 K N 0.938 121.348 120.400 0.016 0.000 2.361 162 K HA 0.264 4.584 4.320 0.000 0.000 0.196 162 K C 1.890 178.496 176.600 0.010 0.000 1.039 162 K CA 0.785 57.079 56.287 0.012 0.000 1.001 162 K CB -0.091 32.413 32.500 0.007 0.000 0.795 162 K HN 0.627 nan 8.250 nan 0.000 0.495 163 G N 2.033 110.839 108.800 0.011 0.000 2.176 163 G HA2 -0.281 3.679 3.960 0.000 0.000 0.253 163 G HA3 -0.281 3.679 3.960 0.000 0.000 0.253 163 G C 0.380 175.273 174.900 -0.012 0.000 0.979 163 G CA 0.691 45.795 45.100 0.008 0.000 0.641 163 G HN 0.405 nan 8.290 nan 0.000 0.530 164 T N -1.884 112.659 114.554 -0.018 0.000 2.884 164 T HA 0.572 4.923 4.350 0.000 0.000 0.298 164 T C 1.717 176.376 174.700 -0.068 0.000 0.998 164 T CA 1.098 63.180 62.100 -0.030 0.000 1.124 164 T CB 1.540 70.397 68.868 -0.018 0.000 0.931 164 T HN 2.145 nan 8.240 nan 0.000 0.531 165 G N 1.993 110.744 108.800 -0.082 0.000 2.234 165 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 165 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 165 G C 0.640 175.375 174.900 -0.275 0.000 0.987 165 G CA 0.353 45.370 45.100 -0.139 0.000 0.625 165 G HN 0.715 nan 8.290 nan 0.000 0.532 166 L N 0.537 121.616 121.223 -0.240 0.000 2.072 166 L HA 0.140 4.480 4.340 0.000 0.000 0.205 166 L C 2.550 179.270 176.870 -0.250 0.000 1.079 166 L CA 1.832 56.491 54.840 -0.302 0.000 0.752 166 L CB -0.286 41.700 42.059 -0.122 0.000 0.906 166 L HN 0.106 nan 8.230 nan 0.000 0.436 167 D N -0.264 120.068 120.400 -0.115 0.000 2.123 167 D HA -0.241 4.400 4.640 0.000 0.000 0.196 167 D C 2.046 178.278 176.300 -0.115 0.000 0.992 167 D CA 1.197 55.185 54.000 -0.020 0.000 0.833 167 D CB 0.003 40.845 40.800 0.071 0.000 0.954 167 D HN 0.375 nan 8.370 nan 0.000 0.455 168 E N 0.411 120.500 120.200 -0.184 0.000 2.110 168 E HA -0.068 4.282 4.350 0.000 0.000 0.193 168 E C 0.864 177.109 176.600 -0.591 0.000 0.988 168 E CA 0.447 56.707 56.400 -0.234 0.000 0.804 168 E CB 0.118 29.735 29.700 -0.138 0.000 0.745 168 E HN 0.162 nan 8.360 nan 0.000 0.458 172 W N 2.093 123.318 121.300 -0.126 0.000 2.355 172 W HA -0.082 4.578 4.660 0.000 0.000 0.309 172 W C 1.944 178.461 176.519 -0.004 0.000 1.206 172 W CA 2.248 59.584 57.345 -0.015 0.000 1.284 172 W CB -0.216 29.310 29.460 0.111 0.000 1.145 172 W HN 0.316 nan 8.180 nan 0.000 0.502 173 L N 0.398 121.658 121.223 0.062 0.000 2.012 173 L HA -0.204 4.136 4.340 0.000 0.000 0.210 173 L C 2.292 179.045 176.870 -0.196 0.000 1.073 173 L CA 2.190 56.972 54.840 -0.097 0.000 0.748 173 L CB -1.424 40.603 42.059 -0.055 0.000 0.891 173 L HN -0.022 nan 8.230 nan 0.000 0.431 174 V N -0.015 119.836 119.914 -0.104 0.000 2.295 174 V HA -0.293 3.828 4.120 0.000 0.000 0.246 174 V C 2.609 178.670 176.094 -0.056 0.000 1.049 174 V CA 1.974 64.284 62.300 0.017 0.000 1.024 174 V CB -0.697 31.228 31.823 0.170 0.000 0.648 174 V HN 0.668 nan 8.190 nan 0.000 0.447 175 E N -0.022 120.104 120.200 -0.122 0.000 2.110 175 E HA -0.225 4.126 4.350 0.000 0.000 0.193 175 E C 2.105 178.552 176.600 -0.255 0.000 0.988 175 E CA 1.912 58.219 56.400 -0.154 0.000 0.804 175 E CB -0.138 29.478 29.700 -0.139 0.000 0.745 175 E HN 0.620 nan 8.360 nan 0.000 0.458 176 T N 1.490 115.768 114.554 -0.460 0.000 2.812 176 T HA -0.061 4.289 4.350 0.000 0.000 0.264 176 T C 1.940 176.480 174.700 -0.267 0.000 1.042 176 T CA 0.978 62.779 62.100 -0.498 0.000 1.140 176 T CB -0.165 68.122 68.868 -0.967 0.000 0.870 176 T HN 0.142 nan 8.240 nan 0.000 0.445 177 L N 0.536 121.641 121.223 -0.196 0.000 2.079 177 L HA -0.111 4.229 4.340 0.000 0.000 0.210 177 L C 2.696 179.525 176.870 -0.069 0.000 1.081 177 L CA 1.336 56.128 54.840 -0.081 0.000 0.752 177 L CB -0.444 41.622 42.059 0.010 0.000 0.896 177 L HN 0.200 nan 8.230 nan 0.000 0.433 178 K N -0.178 120.174 120.400 -0.080 0.000 2.057 178 K HA -0.136 4.185 4.320 0.000 0.000 0.207 178 K C 2.106 178.654 176.600 -0.087 0.000 1.049 178 K CA 1.796 58.038 56.287 -0.076 0.000 0.931 178 K CB -0.138 32.322 32.500 -0.067 0.000 0.714 178 K HN 0.383 nan 8.250 nan 0.000 0.440 179 S N 0.471 116.113 115.700 -0.096 0.000 2.593 179 S HA 0.087 4.557 4.470 0.000 0.000 0.217 179 S C 0.704 175.262 174.600 -0.069 0.000 0.966 179 S CA -0.366 57.785 58.200 -0.082 0.000 0.914 179 S CB -0.031 63.118 63.200 -0.086 0.000 0.776 179 S HN 0.122 nan 8.310 nan 0.000 0.523 180 R N 0.000 120.459 120.500 -0.069 0.000 2.786 180 R HA 0.000 4.340 4.340 0.000 0.000 0.208 180 R CA 0.000 56.071 56.100 -0.048 0.000 0.921 180 R CB 0.000 30.278 30.300 -0.036 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535