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 1ww6_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTSAVNIYNI SAGASVDLAA PVTTGDIVTF FSSALNLSAG AGSPNNTALN DATA SEQUENCE LLSENGAYLL HIAFRLQENV IVFNSRQPNA PWLVEQRVSN VANQFIGSGG DATA SEQUENCE KAMVTVFDHG DKYQVVINEK TVIQYTKQIS GTTSSLSYNS TEGTSIFSTV DATA SEQUENCE VEAVTYTGLA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.714 174.700 0.023 0.000 1.109 2 T CA 0.000 62.113 62.100 0.021 0.000 1.349 2 T CB 0.000 68.878 68.868 0.017 0.000 0.612 3 T N 0.690 115.260 114.554 0.026 0.000 3.734 3 T HA 0.596 4.946 4.350 0.000 0.000 0.238 3 T C -0.027 174.693 174.700 0.034 0.000 1.205 3 T CA -0.363 61.753 62.100 0.027 0.000 1.606 3 T CB 0.585 69.466 68.868 0.022 0.000 0.832 3 T HN 0.225 nan 8.240 nan 0.000 0.655 4 S N 1.544 117.270 115.700 0.044 0.000 2.606 4 S HA 0.733 5.203 4.470 0.000 0.000 0.257 4 S C 0.550 175.184 174.600 0.057 0.000 1.327 4 S CA -0.468 57.768 58.200 0.060 0.000 0.984 4 S CB 0.575 63.822 63.200 0.078 0.000 0.941 4 S HN 1.094 nan 8.310 nan 0.000 0.576 5 A N 0.459 123.319 122.820 0.066 0.000 2.539 5 A HA 0.699 5.019 4.320 0.000 0.000 0.296 5 A C -1.320 176.280 177.584 0.027 0.000 1.073 5 A CA -0.648 51.413 52.037 0.039 0.000 0.700 5 A CB 1.309 20.321 19.000 0.020 0.000 1.296 5 A HN 0.546 nan 8.150 nan 0.000 0.405 6 V N 2.753 122.654 119.914 -0.023 0.000 2.448 6 V HA 0.458 4.578 4.120 0.000 0.000 0.295 6 V C -0.602 175.392 176.094 -0.166 0.000 1.025 6 V CA -0.820 61.409 62.300 -0.117 0.000 0.859 6 V CB 1.565 33.335 31.823 -0.088 0.000 0.988 6 V HN 0.839 nan 8.190 nan 0.000 0.431 7 N N 4.623 123.185 118.700 -0.230 0.000 2.314 7 N HA 0.647 5.387 4.740 0.000 0.000 0.294 7 N C -1.178 174.051 175.510 -0.468 0.000 1.029 7 N CA -0.388 52.461 53.050 -0.336 0.000 0.845 7 N CB 2.946 41.294 38.487 -0.231 0.000 1.321 7 N HN 0.508 nan 8.380 nan 0.000 0.481 8 I N 2.358 122.572 120.570 -0.594 0.000 2.433 8 I HA 0.405 4.575 4.170 0.000 0.000 0.292 8 I C -1.060 174.688 176.117 -0.615 0.000 1.001 8 I CA -0.672 60.362 61.300 -0.445 0.000 1.119 8 I CB 0.965 38.811 38.000 -0.257 0.000 1.289 8 I HN 0.348 nan 8.210 nan 0.000 0.438 9 Y N 3.726 123.997 120.300 -0.048 0.000 2.512 9 Y HA 0.443 4.993 4.550 0.000 0.000 0.348 9 Y C -0.144 175.762 175.900 0.009 0.000 0.990 9 Y CA -1.052 57.038 58.100 -0.016 0.000 1.033 9 Y CB 1.624 40.078 38.460 -0.010 0.000 1.259 9 Y HN 0.409 nan 8.280 nan 0.000 0.461 10 N N 2.964 121.773 118.700 0.181 0.000 2.446 10 N HA 0.456 5.196 4.740 0.000 0.000 0.265 10 N C -1.333 174.270 175.510 0.155 0.000 0.975 10 N CA -0.291 52.837 53.050 0.130 0.000 0.928 10 N CB 1.556 40.091 38.487 0.080 0.000 1.160 10 N HN 0.579 nan 8.380 nan 0.000 0.495 11 I N 1.482 122.156 120.570 0.173 0.000 2.328 11 I HA 0.175 4.345 4.170 0.000 0.000 0.287 11 I C 0.438 176.710 176.117 0.259 0.000 1.012 11 I CA -0.384 61.037 61.300 0.201 0.000 1.195 11 I CB 1.140 39.280 38.000 0.234 0.000 1.350 11 I HN 0.159 nan 8.210 nan 0.000 0.464 12 S N 4.380 120.194 115.700 0.191 0.000 2.580 12 S HA 0.468 4.938 4.470 0.000 0.000 0.274 12 S C 0.516 175.189 174.600 0.122 0.000 1.329 12 S CA -0.715 57.584 58.200 0.166 0.000 1.036 12 S CB 1.258 64.507 63.200 0.082 0.000 0.919 12 S HN 0.714 nan 8.310 nan 0.000 0.515 13 A N 1.794 124.603 122.820 -0.019 0.000 2.565 13 A HA 0.458 4.778 4.320 0.000 0.000 0.237 13 A C 1.551 178.986 177.584 -0.250 0.000 1.053 13 A CA 0.418 52.157 52.037 -0.498 0.000 0.755 13 A CB -1.005 17.691 19.000 -0.507 0.000 0.980 13 A HN 1.780 nan 8.150 nan 0.000 0.506 14 G N 0.470 109.110 108.800 -0.265 0.000 2.225 14 G HA2 0.138 4.098 3.960 0.000 0.000 0.254 14 G HA3 0.138 4.098 3.960 0.000 0.000 0.254 14 G C 0.588 175.464 174.900 -0.040 0.000 0.988 14 G CA 0.710 45.740 45.100 -0.116 0.000 0.625 14 G HN 2.206 nan 8.290 nan 0.000 0.527 15 A N -0.571 122.242 122.820 -0.012 0.000 2.256 15 A HA 0.893 5.213 4.320 0.000 0.000 0.318 15 A C 0.367 177.980 177.584 0.050 0.000 1.103 15 A CA 0.637 52.692 52.037 0.030 0.000 0.860 15 A CB 1.562 20.592 19.000 0.050 0.000 1.182 15 A HN 1.447 nan 8.150 nan 0.000 0.501 16 S N -0.722 114.998 115.700 0.035 0.000 2.594 16 S HA 0.586 5.056 4.470 0.000 0.000 0.296 16 S C -0.841 173.762 174.600 0.004 0.000 1.124 16 S CA -0.277 57.934 58.200 0.019 0.000 1.011 16 S CB 0.881 64.082 63.200 0.000 0.000 1.016 16 S HN 1.685 nan 8.310 nan 0.000 0.485 17 V N 1.634 121.534 119.914 -0.023 0.000 2.715 17 V HA 0.691 4.811 4.120 0.000 0.000 0.310 17 V C -0.756 175.267 176.094 -0.120 0.000 1.054 17 V CA -0.888 61.377 62.300 -0.059 0.000 0.928 17 V CB 1.823 33.593 31.823 -0.088 0.000 1.007 17 V HN 0.736 nan 8.190 nan 0.000 0.437 18 D N 4.039 124.387 120.400 -0.085 0.000 2.280 18 D HA 0.403 5.043 4.640 0.000 0.000 0.243 18 D C 0.042 176.270 176.300 -0.119 0.000 1.129 18 D CA 0.026 53.978 54.000 -0.080 0.000 0.848 18 D CB 1.870 42.658 40.800 -0.021 0.000 1.107 18 D HN 0.563 nan 8.370 nan 0.000 0.471 19 L N 1.896 123.017 121.223 -0.170 0.000 2.462 19 L HA 0.069 4.409 4.340 0.000 0.000 0.272 19 L C 1.698 178.606 176.870 0.063 0.000 1.166 19 L CA -0.374 54.375 54.840 -0.152 0.000 0.880 19 L CB 0.680 42.661 42.059 -0.129 0.000 1.142 19 L HN 0.443 nan 8.230 nan 0.000 0.473 20 A N 3.555 126.519 122.820 0.241 0.000 2.067 20 A HA 0.217 4.537 4.320 0.000 0.000 0.219 20 A C 1.020 178.666 177.584 0.104 0.000 1.158 20 A CA 1.349 53.482 52.037 0.160 0.000 0.661 20 A CB -0.124 18.970 19.000 0.156 0.000 0.801 20 A HN 0.765 nan 8.150 nan 0.000 0.452 21 A N 0.161 123.052 122.820 0.118 0.000 2.381 21 A HA 0.647 4.967 4.320 0.000 0.000 0.299 21 A C -3.036 174.583 177.584 0.058 0.000 1.049 21 A CA -1.662 50.419 52.037 0.074 0.000 0.715 21 A CB 1.145 20.186 19.000 0.069 0.000 1.222 21 A HN 0.103 nan 8.150 nan 0.000 0.428 22 P HA 0.317 nan 4.420 nan 0.000 0.274 22 P C -0.488 176.837 177.300 0.042 0.000 1.231 22 P CA -0.082 63.038 63.100 0.033 0.000 0.790 22 P CB 1.113 32.832 31.700 0.032 0.000 0.951 23 V N 2.040 121.980 119.914 0.044 0.000 2.370 23 V HA 0.386 4.506 4.120 0.000 0.000 0.279 23 V C 0.929 177.072 176.094 0.082 0.000 1.029 23 V CA 0.162 62.498 62.300 0.061 0.000 0.870 23 V CB 0.783 32.640 31.823 0.056 0.000 0.984 23 V HN 0.750 nan 8.190 nan 0.000 0.451 24 T N 2.603 117.204 114.554 0.079 0.000 2.676 24 T HA 0.350 4.700 4.350 0.000 0.000 0.269 24 T C 0.136 174.881 174.700 0.074 0.000 0.952 24 T CA -0.314 61.830 62.100 0.074 0.000 1.040 24 T CB 1.745 70.647 68.868 0.057 0.000 1.352 24 T HN 0.596 nan 8.240 nan 0.000 0.554 25 T N 1.405 115.993 114.554 0.056 0.000 2.866 25 T HA 0.400 4.750 4.350 0.000 0.000 0.293 25 T C 1.361 176.111 174.700 0.085 0.000 1.005 25 T CA 1.316 63.452 62.100 0.060 0.000 1.162 25 T CB -0.179 68.716 68.868 0.044 0.000 0.968 25 T HN 1.243 nan 8.240 nan 0.000 0.530 26 G N 3.564 112.435 108.800 0.118 0.000 2.268 26 G HA2 -0.219 3.741 3.960 0.000 0.000 0.240 26 G HA3 -0.219 3.741 3.960 0.000 0.000 0.240 26 G C -0.008 174.977 174.900 0.141 0.000 1.010 26 G CA -0.099 45.084 45.100 0.138 0.000 0.618 26 G HN 0.668 nan 8.290 nan 0.000 0.516 27 D N 0.506 120.977 120.400 0.118 0.000 2.377 27 D HA 0.645 5.285 4.640 0.000 0.000 0.245 27 D C 0.854 177.214 176.300 0.099 0.000 1.196 27 D CA 0.271 54.339 54.000 0.113 0.000 0.962 27 D CB 1.004 41.860 40.800 0.093 0.000 1.127 27 D HN 0.428 nan 8.370 nan 0.000 0.471 28 I N -0.213 120.411 120.570 0.089 0.000 2.730 28 I HA 0.370 4.540 4.170 0.000 0.000 0.298 28 I C -0.849 175.242 176.117 -0.043 0.000 1.089 28 I CA -1.016 60.274 61.300 -0.016 0.000 1.041 28 I CB 2.329 40.307 38.000 -0.037 0.000 1.235 28 I HN -0.094 nan 8.210 nan 0.000 0.423 29 V N 3.066 122.868 119.914 -0.186 0.000 2.638 29 V HA 0.554 4.674 4.120 0.000 0.000 0.306 29 V C -0.470 175.365 176.094 -0.431 0.000 1.052 29 V CA -0.404 61.712 62.300 -0.306 0.000 0.885 29 V CB 1.991 33.614 31.823 -0.334 0.000 0.999 29 V HN 0.772 nan 8.190 nan 0.000 0.424 30 T N 4.930 119.177 114.554 -0.511 0.000 2.881 30 T HA 0.681 5.031 4.350 0.000 0.000 0.290 30 T C -0.935 173.324 174.700 -0.734 0.000 1.000 30 T CA -0.192 61.573 62.100 -0.559 0.000 0.978 30 T CB 0.909 69.502 68.868 -0.458 0.000 0.997 30 T HN 0.297 nan 8.240 nan 0.000 0.443 31 F N 2.513 122.212 119.950 -0.418 0.000 2.420 31 F HA 0.660 5.187 4.527 0.000 0.000 0.342 31 F C -0.295 175.175 175.800 -0.551 0.000 1.113 31 F CA -1.102 56.687 58.000 -0.351 0.000 1.059 31 F CB 0.958 39.799 39.000 -0.265 0.000 1.128 31 F HN 0.439 nan 8.300 nan 0.000 0.475 32 F N 1.372 121.287 119.950 -0.058 0.000 2.467 32 F HA 0.467 4.994 4.527 0.000 0.000 0.336 32 F C 0.165 175.809 175.800 -0.260 0.000 1.123 32 F CA -0.696 57.219 58.000 -0.142 0.000 0.964 32 F CB 2.038 40.983 39.000 -0.093 0.000 1.136 32 F HN 0.302 nan 8.300 nan 0.000 0.447 33 S N 0.954 116.522 115.700 -0.221 0.000 2.478 33 S HA 0.338 4.808 4.470 0.000 0.000 0.312 33 S C 0.463 174.978 174.600 -0.142 0.000 1.094 33 S CA -0.545 57.436 58.200 -0.364 0.000 1.081 33 S CB 0.945 63.583 63.200 -0.938 0.000 1.007 33 S HN 0.667 nan 8.310 nan 0.000 0.475 34 S N 3.089 118.745 115.700 -0.073 0.000 2.671 34 S HA 0.595 5.065 4.470 0.000 0.000 0.220 34 S C 0.390 174.978 174.600 -0.021 0.000 0.951 34 S CA -0.009 58.173 58.200 -0.030 0.000 0.932 34 S CB -0.296 62.894 63.200 -0.017 0.000 0.777 34 S HN 1.112 nan 8.310 nan 0.000 0.508 35 A N 0.256 123.060 122.820 -0.028 0.000 2.608 35 A HA 0.740 5.060 4.320 0.000 0.000 0.292 35 A C -1.947 175.637 177.584 -0.001 0.000 1.066 35 A CA -0.762 51.271 52.037 -0.007 0.000 0.676 35 A CB 1.161 20.166 19.000 0.009 0.000 1.277 35 A HN 0.503 nan 8.150 nan 0.000 0.413 36 L N 1.037 122.241 121.223 -0.032 0.000 2.476 36 L HA 0.578 4.918 4.340 0.000 0.000 0.269 36 L C -1.296 175.507 176.870 -0.112 0.000 0.965 36 L CA -0.172 54.608 54.840 -0.100 0.000 0.845 36 L CB 1.636 43.599 42.059 -0.160 0.000 1.259 36 L HN 0.712 nan 8.230 nan 0.000 0.403 37 N N 6.039 124.652 118.700 -0.144 0.000 2.746 37 N HA 0.323 5.063 4.740 0.000 0.000 0.250 37 N C 0.261 175.684 175.510 -0.144 0.000 1.146 37 N CA -0.388 52.594 53.050 -0.113 0.000 0.828 37 N CB 1.093 39.532 38.487 -0.080 0.000 1.158 37 N HN 0.556 nan 8.380 nan 0.000 0.519 38 L N 0.645 121.792 121.223 -0.128 0.000 2.610 38 L HA 0.056 4.396 4.340 0.000 0.000 0.232 38 L C 0.700 177.537 176.870 -0.055 0.000 1.149 38 L CA 0.462 55.241 54.840 -0.102 0.000 0.872 38 L CB -0.256 41.764 42.059 -0.066 0.000 0.992 38 L HN 0.475 nan 8.230 nan 0.000 0.447 39 S N -2.214 113.454 115.700 -0.052 0.000 2.569 39 S HA 0.478 4.948 4.470 0.000 0.000 0.215 39 S C 0.557 175.135 174.600 -0.037 0.000 1.096 39 S CA -0.064 58.116 58.200 -0.034 0.000 1.183 39 S CB 1.025 64.212 63.200 -0.022 0.000 1.324 39 S HN 0.114 nan 8.310 nan 0.000 0.421 40 A N 1.192 123.983 122.820 -0.048 0.000 1.956 40 A HA 0.803 5.123 4.320 0.000 0.000 0.212 40 A C 1.358 178.920 177.584 -0.036 0.000 1.188 40 A CA 0.709 52.718 52.037 -0.045 0.000 0.675 40 A CB -0.305 18.658 19.000 -0.062 0.000 0.845 40 A HN 1.703 nan 8.150 nan 0.000 0.455 41 G N -2.406 106.373 108.800 -0.036 0.000 2.350 41 G HA2 0.540 4.500 3.960 0.000 0.000 0.276 41 G HA3 0.540 4.500 3.960 0.000 0.000 0.276 41 G C -0.666 174.217 174.900 -0.028 0.000 1.313 41 G CA -0.170 44.913 45.100 -0.028 0.000 0.903 41 G HN 1.195 nan 8.290 nan 0.000 0.490 42 A N -0.771 122.034 122.820 -0.025 0.000 2.304 42 A HA 0.859 5.179 4.320 0.000 0.000 0.301 42 A C 0.685 178.253 177.584 -0.027 0.000 1.132 42 A CA 0.553 52.575 52.037 -0.024 0.000 0.819 42 A CB 0.924 19.912 19.000 -0.019 0.000 1.094 42 A HN 2.167 nan 8.150 nan 0.000 0.492 43 G N -0.142 108.642 108.800 -0.028 0.000 2.389 43 G HA2 0.477 4.437 3.960 0.000 0.000 0.317 43 G HA3 0.477 4.437 3.960 0.000 0.000 0.317 43 G C -0.051 174.834 174.900 -0.025 0.000 1.137 43 G CA -0.275 44.807 45.100 -0.029 0.000 0.870 43 G HN 0.652 nan 8.290 nan 0.000 0.496 44 S N 2.006 117.693 115.700 -0.022 0.000 2.979 44 S HA 0.238 4.708 4.470 0.000 0.000 0.210 44 S C -1.123 173.469 174.600 -0.014 0.000 1.364 44 S CA -0.709 57.481 58.200 -0.017 0.000 1.208 44 S CB 0.741 63.933 63.200 -0.013 0.000 1.167 44 S HN 0.653 nan 8.310 nan 0.000 0.519 45 P HA 0.149 nan 4.420 nan 0.000 0.264 45 P C -0.579 176.698 177.300 -0.038 0.000 1.259 45 P CA -0.045 63.036 63.100 -0.033 0.000 0.841 45 P CB 0.161 31.835 31.700 -0.043 0.000 1.232 46 N N 1.024 119.706 118.700 -0.031 0.000 2.414 46 N HA 0.109 4.849 4.740 0.000 0.000 0.256 46 N C 0.497 175.991 175.510 -0.026 0.000 1.029 46 N CA -0.439 52.592 53.050 -0.032 0.000 0.948 46 N CB 0.559 39.037 38.487 -0.015 0.000 1.102 46 N HN -0.084 nan 8.380 nan 0.000 0.496 47 N N 0.480 119.162 118.700 -0.030 0.000 2.142 47 N HA -0.056 4.684 4.740 0.000 0.000 0.186 47 N C -0.291 175.186 175.510 -0.055 0.000 1.023 47 N CA 1.057 54.078 53.050 -0.048 0.000 0.852 47 N CB 0.343 38.789 38.487 -0.068 0.000 0.998 47 N HN 0.401 nan 8.380 nan 0.000 0.424 48 T N -0.570 113.961 114.554 -0.038 0.000 2.952 48 T HA 0.735 5.085 4.350 0.000 0.000 0.305 48 T C -1.453 173.286 174.700 0.065 0.000 1.064 48 T CA -0.782 61.309 62.100 -0.015 0.000 1.008 48 T CB 2.059 70.759 68.868 -0.280 0.000 1.078 48 T HN 0.109 nan 8.240 nan 0.000 0.459 49 A N 2.952 125.825 122.820 0.089 0.000 2.374 49 A HA 0.819 5.139 4.320 0.000 0.000 0.305 49 A C -1.693 175.925 177.584 0.057 0.000 1.053 49 A CA -0.566 51.475 52.037 0.008 0.000 0.726 49 A CB 0.896 19.922 19.000 0.042 0.000 1.229 49 A HN 0.576 nan 8.150 nan 0.000 0.431 50 L N 2.310 123.482 121.223 -0.084 0.000 2.333 50 L HA 0.509 4.849 4.340 0.000 0.000 0.280 50 L C -0.425 176.385 176.870 -0.100 0.000 1.004 50 L CA -0.308 54.426 54.840 -0.177 0.000 0.820 50 L CB 1.366 43.146 42.059 -0.465 0.000 1.247 50 L HN 0.834 nan 8.230 nan 0.000 0.416 51 N N 3.394 122.096 118.700 0.005 0.000 2.238 51 N HA 0.730 5.470 4.740 0.000 0.000 0.302 51 N C -1.461 174.068 175.510 0.031 0.000 1.072 51 N CA -0.640 52.457 53.050 0.078 0.000 0.792 51 N CB 2.206 40.789 38.487 0.159 0.000 1.425 51 N HN 0.218 nan 8.380 nan 0.000 0.478 52 L N 2.114 123.340 121.223 0.006 0.000 2.305 52 L HA 0.543 4.883 4.340 0.000 0.000 0.284 52 L C -1.043 175.798 176.870 -0.048 0.000 1.013 52 L CA -0.298 54.534 54.840 -0.014 0.000 0.819 52 L CB 1.086 43.109 42.059 -0.060 0.000 1.227 52 L HN 0.405 nan 8.230 nan 0.000 0.417 53 L N 1.769 122.942 121.223 -0.083 0.000 2.354 53 L HA 0.697 5.037 4.340 0.000 0.000 0.269 53 L C 0.363 177.205 176.870 -0.046 0.000 1.005 53 L CA -0.676 54.087 54.840 -0.129 0.000 0.819 53 L CB 2.167 44.076 42.059 -0.250 0.000 1.311 53 L HN 0.662 nan 8.230 nan 0.000 0.423 54 S N -0.570 115.119 115.700 -0.019 0.000 2.645 54 S HA 0.151 4.621 4.470 0.000 0.000 0.266 54 S C 0.750 175.346 174.600 -0.007 0.000 1.258 54 S CA -0.549 57.658 58.200 0.013 0.000 0.990 54 S CB 1.291 64.516 63.200 0.042 0.000 0.967 54 S HN 0.779 nan 8.310 nan 0.000 0.556 55 E N 0.612 120.816 120.200 0.005 0.000 2.331 55 E HA -0.203 4.147 4.350 0.000 0.000 0.199 55 E C 0.360 176.959 176.600 -0.002 0.000 1.008 55 E CA 1.319 57.719 56.400 -0.000 0.000 0.843 55 E CB -0.349 29.355 29.700 0.008 0.000 0.761 55 E HN 0.837 nan 8.360 nan 0.000 0.507 56 N N -1.862 116.839 118.700 0.001 0.000 2.401 56 N HA 0.186 4.926 4.740 0.000 0.000 0.264 56 N C 0.577 176.086 175.510 -0.001 0.000 1.238 56 N CA 0.324 53.375 53.050 0.001 0.000 0.889 56 N CB 1.094 39.586 38.487 0.008 0.000 1.196 56 N HN 0.067 nan 8.380 nan 0.000 0.511 57 G N -1.284 107.505 108.800 -0.018 0.000 2.205 57 G HA2 -0.261 3.699 3.960 0.000 0.000 0.261 57 G HA3 -0.261 3.699 3.960 0.000 0.000 0.261 57 G C 0.416 175.308 174.900 -0.013 0.000 0.980 57 G CA -0.044 45.037 45.100 -0.031 0.000 0.632 57 G HN 0.868 nan 8.290 nan 0.000 0.533 58 A N -0.371 122.462 122.820 0.021 0.000 2.483 58 A HA 0.530 4.850 4.320 0.000 0.000 0.238 58 A C 0.026 177.662 177.584 0.086 0.000 1.070 58 A CA 0.214 52.303 52.037 0.088 0.000 0.770 58 A CB 0.146 19.197 19.000 0.086 0.000 1.008 58 A HN 0.728 nan 8.150 nan 0.000 0.497 59 Y N 3.174 123.495 120.300 0.035 0.000 2.714 59 Y HA 0.141 4.691 4.550 0.000 0.000 0.333 59 Y C 1.064 177.070 175.900 0.176 0.000 1.220 59 Y CA -0.599 57.568 58.100 0.113 0.000 1.513 59 Y CB 0.376 38.924 38.460 0.146 0.000 1.435 59 Y HN 0.628 nan 8.280 nan 0.000 0.489 60 L N 1.797 123.158 121.223 0.229 0.000 1.997 60 L HA -0.197 4.143 4.340 0.000 0.000 0.216 60 L C 0.351 177.400 176.870 0.300 0.000 1.074 60 L CA 1.622 56.635 54.840 0.288 0.000 0.763 60 L CB -0.653 41.569 42.059 0.272 0.000 0.890 60 L HN 0.457 nan 8.230 nan 0.000 0.434 61 L N -1.959 119.337 121.223 0.121 0.000 2.470 61 L HA 0.377 4.717 4.340 0.000 0.000 0.268 61 L C -1.073 175.859 176.870 0.103 0.000 0.964 61 L CA -0.542 54.276 54.840 -0.036 0.000 0.839 61 L CB 1.528 43.298 42.059 -0.482 0.000 1.276 61 L HN 0.236 nan 8.230 nan 0.000 0.403 62 H N 4.904 123.985 119.070 0.020 0.000 2.505 62 H HA 0.719 5.275 4.556 0.000 0.000 0.338 62 H C -1.380 173.829 175.328 -0.198 0.000 1.057 62 H CA -0.496 55.573 56.048 0.035 0.000 1.202 62 H CB 1.133 30.958 29.762 0.105 0.000 1.466 62 H HN 0.598 nan 8.280 nan 0.000 0.499 63 I N 4.770 124.966 120.570 -0.623 0.000 2.410 63 I HA 0.548 4.718 4.170 0.000 0.000 0.286 63 I C -0.579 175.042 176.117 -0.827 0.000 1.009 63 I CA -0.805 60.041 61.300 -0.757 0.000 1.111 63 I CB 1.526 39.272 38.000 -0.423 0.000 1.262 63 I HN 0.686 nan 8.210 nan 0.000 0.443 64 A N 6.569 128.819 122.820 -0.950 0.000 2.343 64 A HA 0.840 5.160 4.320 0.000 0.000 0.316 64 A C -1.223 175.974 177.584 -0.645 0.000 1.104 64 A CA -0.336 51.328 52.037 -0.622 0.000 0.768 64 A CB 0.750 19.466 19.000 -0.472 0.000 1.213 64 A HN 0.504 nan 8.150 nan 0.000 0.456 65 F N 1.876 121.645 119.950 -0.302 0.000 2.411 65 F HA 0.528 5.055 4.527 0.000 0.000 0.352 65 F C 0.826 176.520 175.800 -0.176 0.000 1.123 65 F CA -0.275 57.588 58.000 -0.228 0.000 1.044 65 F CB 1.810 40.666 39.000 -0.241 0.000 1.135 65 F HN 0.477 nan 8.300 nan 0.000 0.461 66 R N 4.555 125.045 120.500 -0.017 0.000 2.358 66 R HA 0.308 4.648 4.340 0.000 0.000 0.309 66 R C 0.053 176.350 176.300 -0.005 0.000 1.026 66 R CA -0.688 55.396 56.100 -0.026 0.000 0.909 66 R CB 1.508 31.770 30.300 -0.063 0.000 1.153 66 R HN 0.579 nan 8.270 nan 0.000 0.515 67 L N 2.883 124.105 121.223 -0.002 0.000 1.994 67 L HA -0.250 4.090 4.340 0.000 0.000 0.208 67 L C 2.847 179.714 176.870 -0.006 0.000 1.071 67 L CA 1.876 56.715 54.840 -0.000 0.000 0.745 67 L CB -0.564 41.484 42.059 -0.017 0.000 0.892 67 L HN 0.606 nan 8.230 nan 0.000 0.431 68 Q N 0.105 119.897 119.800 -0.014 0.000 2.197 68 Q HA -0.253 4.087 4.340 0.000 0.000 0.207 68 Q C 1.394 177.387 176.000 -0.012 0.000 0.984 68 Q CA 2.060 57.855 55.803 -0.013 0.000 0.869 68 Q CB -0.556 28.172 28.738 -0.017 0.000 0.906 68 Q HN 0.629 nan 8.270 nan 0.000 0.426 69 E N 0.602 120.792 120.200 -0.017 0.000 2.474 69 E HA 0.056 4.406 4.350 0.000 0.000 0.195 69 E C -0.343 176.250 176.600 -0.012 0.000 1.039 69 E CA -0.121 56.267 56.400 -0.019 0.000 0.881 69 E CB -0.053 29.627 29.700 -0.033 0.000 0.970 69 E HN 0.533 nan 8.360 nan 0.000 0.486 70 N N 0.731 119.429 118.700 -0.002 0.000 2.688 70 N HA -0.194 4.546 4.740 0.000 0.000 0.258 70 N C -1.422 174.092 175.510 0.007 0.000 1.016 70 N CA -0.047 53.011 53.050 0.014 0.000 0.747 70 N CB -0.393 38.105 38.487 0.017 0.000 0.895 70 N HN -0.096 nan 8.380 nan 0.000 0.543 71 V N 0.926 120.831 119.914 -0.016 0.000 3.232 71 V HA 0.572 4.692 4.120 0.000 0.000 0.303 71 V C -0.203 175.808 176.094 -0.139 0.000 1.311 71 V CA -0.862 61.408 62.300 -0.050 0.000 1.061 71 V CB 2.139 33.928 31.823 -0.056 0.000 1.085 71 V HN 0.115 nan 8.190 nan 0.000 0.447 72 I N 1.348 121.790 120.570 -0.213 0.000 2.465 72 I HA 0.627 4.797 4.170 0.000 0.000 0.291 72 I C -1.055 174.764 176.117 -0.496 0.000 1.014 72 I CA -0.892 60.099 61.300 -0.516 0.000 1.093 72 I CB 2.082 39.739 38.000 -0.572 0.000 1.267 72 I HN 0.237 nan 8.210 nan 0.000 0.431 73 V N 6.162 125.659 119.914 -0.695 0.000 2.555 73 V HA 0.475 4.595 4.120 0.000 0.000 0.302 73 V C -0.888 174.757 176.094 -0.749 0.000 1.038 73 V CA -0.569 61.433 62.300 -0.497 0.000 0.887 73 V CB 1.776 33.405 31.823 -0.323 0.000 0.991 73 V HN 0.384 nan 8.190 nan 0.000 0.434 74 F N 3.505 123.351 119.950 -0.174 0.000 2.445 74 F HA 0.564 5.091 4.527 -0.000 0.000 0.348 74 F C 0.221 175.990 175.800 -0.051 0.000 1.125 74 F CA -0.267 57.608 58.000 -0.207 0.000 0.983 74 F CB 1.327 40.187 39.000 -0.234 0.000 1.198 74 F HN 0.521 nan 8.300 nan 0.000 0.436 75 N N 0.443 119.197 118.700 0.091 0.000 3.278 75 N HA 0.791 5.531 4.740 0.000 0.000 0.307 75 N C -1.422 174.319 175.510 0.385 0.000 1.551 75 N CA -0.601 52.593 53.050 0.240 0.000 0.794 75 N CB 1.952 40.451 38.487 0.019 0.000 1.770 75 N HN 0.467 nan 8.380 nan 0.000 0.612 76 S N -0.887 115.143 115.700 0.550 0.000 2.615 76 S HA 0.657 5.127 4.470 0.000 0.000 0.269 76 S C -1.833 173.036 174.600 0.449 0.000 1.161 76 S CA -0.843 57.691 58.200 0.558 0.000 0.817 76 S CB 2.226 65.711 63.200 0.475 0.000 1.131 76 S HN 0.769 nan 8.310 nan 0.000 0.467 77 R N 0.085 120.717 120.500 0.219 0.000 2.833 77 R HA 0.324 4.664 4.340 0.000 0.000 0.259 77 R C -1.914 174.375 176.300 -0.018 0.000 1.047 77 R CA -0.912 55.168 56.100 -0.033 0.000 0.916 77 R CB 0.471 30.474 30.300 -0.495 0.000 1.259 77 R HN 0.462 nan 8.270 nan 0.000 0.482 78 Q N 1.342 121.123 119.800 -0.030 0.000 2.382 78 Q HA 0.347 4.687 4.340 0.000 0.000 0.229 78 Q C -2.132 173.838 176.000 -0.049 0.000 1.006 78 Q CA -1.669 54.131 55.803 -0.004 0.000 0.916 78 Q CB 0.825 29.562 28.738 -0.001 0.000 1.235 78 Q HN 0.446 nan 8.270 nan 0.000 0.512 79 P HA -0.038 nan 4.420 nan 0.000 0.268 79 P C -0.724 176.538 177.300 -0.065 0.000 1.205 79 P CA 0.068 63.154 63.100 -0.023 0.000 0.771 79 P CB 0.323 32.024 31.700 0.002 0.000 0.858 80 N N -0.354 118.291 118.700 -0.091 0.000 2.669 80 N HA -0.153 4.587 4.740 0.000 0.000 0.266 80 N C -0.454 174.993 175.510 -0.105 0.000 1.024 80 N CA 1.417 54.410 53.050 -0.095 0.000 0.766 80 N CB -1.224 37.230 38.487 -0.055 0.000 0.898 80 N HN 0.577 nan 8.380 nan 0.000 0.548 81 A N -0.080 122.642 122.820 -0.163 0.000 2.606 81 A HA 0.790 5.110 4.320 0.000 0.000 0.293 81 A C -2.499 174.948 177.584 -0.228 0.000 1.082 81 A CA -1.042 50.907 52.037 -0.147 0.000 0.685 81 A CB 1.861 20.794 19.000 -0.111 0.000 1.284 81 A HN 0.058 nan 8.150 nan 0.000 0.408 82 P HA 0.224 nan 4.420 nan 0.000 0.274 82 P C -0.742 176.469 177.300 -0.149 0.000 1.246 82 P CA -0.217 62.797 63.100 -0.144 0.000 0.795 82 P CB 0.440 32.120 31.700 -0.035 0.000 1.006 83 W N 0.285 121.542 121.300 -0.071 0.000 2.170 83 W HA 0.164 4.824 4.660 -0.000 0.000 0.336 83 W C 0.963 177.471 176.519 -0.019 0.000 1.283 83 W CA -0.564 56.737 57.345 -0.073 0.000 1.224 83 W CB 0.219 29.618 29.460 -0.102 0.000 1.132 83 W HN 0.196 nan 8.180 nan 0.000 0.571 84 L N 1.731 123.161 121.223 0.345 0.000 3.011 84 L HA 0.379 4.719 4.340 0.000 0.000 0.185 84 L C 0.103 177.086 176.870 0.188 0.000 1.457 84 L CA -1.188 53.782 54.840 0.217 0.000 1.482 84 L CB -0.792 41.388 42.059 0.202 0.000 2.432 84 L HN -0.034 nan 8.230 nan 0.000 0.546 85 V N 0.941 120.947 119.914 0.153 0.000 2.446 85 V HA 0.019 4.139 4.120 0.000 0.000 0.276 85 V C 0.083 176.271 176.094 0.157 0.000 1.030 85 V CA -0.263 62.109 62.300 0.120 0.000 1.033 85 V CB -0.177 31.696 31.823 0.083 0.000 0.993 85 V HN 0.674 nan 8.190 nan 0.000 0.477 86 E N 5.198 125.469 120.200 0.119 0.000 2.134 86 E HA 0.420 4.770 4.350 0.000 0.000 0.278 86 E C -0.787 175.893 176.600 0.134 0.000 0.959 86 E CA -0.935 55.540 56.400 0.125 0.000 0.783 86 E CB 1.208 30.918 29.700 0.018 0.000 1.095 86 E HN 0.548 nan 8.360 nan 0.000 0.399 87 Q N 3.265 123.202 119.800 0.228 0.000 2.299 87 Q HA 0.313 4.653 4.340 0.000 0.000 0.246 87 Q C -0.072 176.071 176.000 0.238 0.000 0.935 87 Q CA -0.156 55.775 55.803 0.213 0.000 0.887 87 Q CB 1.476 30.370 28.738 0.260 0.000 1.223 87 Q HN 0.649 nan 8.270 nan 0.000 0.439 88 R N -0.330 120.268 120.500 0.164 0.000 2.725 88 R HA 0.739 5.079 4.340 0.000 0.000 0.277 88 R C -1.064 175.315 176.300 0.131 0.000 0.987 88 R CA -0.956 55.228 56.100 0.140 0.000 0.901 88 R CB 0.974 31.298 30.300 0.040 0.000 1.207 88 R HN 0.235 nan 8.270 nan 0.000 0.463 89 V N 1.708 121.707 119.914 0.142 0.000 2.487 89 V HA 0.277 4.397 4.120 0.000 0.000 0.298 89 V C -0.080 176.042 176.094 0.047 0.000 1.028 89 V CA -0.645 61.718 62.300 0.104 0.000 0.860 89 V CB 1.997 33.923 31.823 0.171 0.000 0.991 89 V HN 0.884 nan 8.190 nan 0.000 0.427 90 S N 4.639 120.359 115.700 0.034 0.000 2.617 90 S HA 0.454 4.924 4.470 0.000 0.000 0.269 90 S C -0.105 174.515 174.600 0.033 0.000 1.292 90 S CA -0.600 57.614 58.200 0.024 0.000 1.010 90 S CB 0.382 63.594 63.200 0.020 0.000 0.944 90 S HN 0.895 nan 8.310 nan 0.000 0.536 91 N N 0.208 118.931 118.700 0.037 0.000 2.413 91 N HA -0.112 4.628 4.740 0.000 0.000 0.282 91 N C 0.335 175.897 175.510 0.086 0.000 1.368 91 N CA 0.179 53.262 53.050 0.055 0.000 0.627 91 N CB -1.315 37.200 38.487 0.048 0.000 0.899 91 N HN 0.330 nan 8.380 nan 0.000 0.517 92 V N 1.435 121.421 119.914 0.120 0.000 2.229 92 V HA -0.229 3.891 4.120 0.000 0.000 0.243 92 V C 2.483 178.760 176.094 0.304 0.000 1.042 92 V CA 2.555 64.990 62.300 0.226 0.000 1.000 92 V CB -0.713 31.256 31.823 0.243 0.000 0.637 92 V HN 0.815 nan 8.190 nan 0.000 0.446 93 A N 0.693 123.655 122.820 0.236 0.000 1.903 93 A HA -0.331 3.989 4.320 0.000 0.000 0.219 93 A C 1.967 179.674 177.584 0.206 0.000 1.191 93 A CA 2.604 54.784 52.037 0.238 0.000 0.638 93 A CB -1.059 18.021 19.000 0.132 0.000 0.823 93 A HN 0.648 nan 8.150 nan 0.000 0.451 94 N N 0.033 118.810 118.700 0.130 0.000 2.184 94 N HA -0.180 4.560 4.740 0.000 0.000 0.190 94 N C 1.752 177.301 175.510 0.064 0.000 1.011 94 N CA 1.710 54.811 53.050 0.085 0.000 0.867 94 N CB -0.239 38.283 38.487 0.058 0.000 0.993 94 N HN 0.553 nan 8.380 nan 0.000 0.433 95 Q N -0.672 119.153 119.800 0.041 0.000 2.172 95 Q HA 0.047 4.387 4.340 0.000 0.000 0.200 95 Q C 0.826 176.710 176.000 -0.193 0.000 0.964 95 Q CA 0.845 56.587 55.803 -0.103 0.000 0.855 95 Q CB -0.277 28.341 28.738 -0.200 0.000 0.918 95 Q HN 0.469 nan 8.270 nan 0.000 0.444 96 F N 0.602 120.611 119.950 0.099 0.000 2.664 96 F HA 0.146 4.673 4.527 -0.000 0.000 0.301 96 F C 0.550 176.389 175.800 0.066 0.000 1.126 96 F CA -0.507 57.546 58.000 0.088 0.000 1.373 96 F CB 0.240 39.292 39.000 0.087 0.000 1.042 96 F HN -0.095 nan 8.300 nan 0.000 0.535 97 I N 1.207 121.873 120.570 0.161 0.000 2.587 97 I HA 0.132 4.302 4.170 0.000 0.000 0.284 97 I C 1.348 177.526 176.117 0.101 0.000 1.134 97 I CA 0.407 61.778 61.300 0.117 0.000 1.410 97 I CB -0.247 37.800 38.000 0.077 0.000 1.392 97 I HN 0.492 nan 8.210 nan 0.000 0.545 98 G N 4.163 113.022 108.800 0.097 0.000 2.144 98 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 98 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 98 G C 0.909 175.868 174.900 0.098 0.000 0.988 98 G CA 0.416 45.565 45.100 0.082 0.000 0.659 98 G HN 0.546 nan 8.290 nan 0.000 0.522 99 S N -0.415 115.364 115.700 0.131 0.000 2.341 99 S HA 0.419 4.889 4.470 0.000 0.000 0.204 99 S C 1.910 176.564 174.600 0.090 0.000 1.038 99 S CA 2.023 60.308 58.200 0.142 0.000 1.013 99 S CB -0.370 62.948 63.200 0.197 0.000 0.994 99 S HN 2.284 nan 8.310 nan 0.000 0.430 100 G N -0.169 108.674 108.800 0.071 0.000 2.467 100 G HA2 0.242 4.202 3.960 0.000 0.000 0.242 100 G HA3 0.242 4.202 3.960 0.000 0.000 0.242 100 G C 0.756 175.675 174.900 0.032 0.000 1.127 100 G CA 0.258 45.385 45.100 0.046 0.000 0.924 100 G HN 1.502 nan 8.290 nan 0.000 0.499 101 G N -0.730 108.082 108.800 0.021 0.000 2.143 101 G HA2 0.099 4.059 3.960 0.000 0.000 0.249 101 G HA3 0.099 4.059 3.960 0.000 0.000 0.249 101 G C 0.218 175.121 174.900 0.006 0.000 0.981 101 G CA 1.383 46.488 45.100 0.007 0.000 0.665 101 G HN 2.328 nan 8.290 nan 0.000 0.528 102 K N -2.016 118.396 120.400 0.019 0.000 2.639 102 K HA 0.787 5.107 4.320 0.000 0.000 0.279 102 K C -0.813 175.819 176.600 0.052 0.000 0.976 102 K CA -0.456 55.840 56.287 0.015 0.000 0.861 102 K CB 0.957 33.473 32.500 0.027 0.000 1.436 102 K HN 1.563 nan 8.250 nan 0.000 0.400 103 A N 2.328 125.156 122.820 0.013 0.000 2.594 103 A HA 0.843 5.163 4.320 0.000 0.000 0.291 103 A C -1.289 176.277 177.584 -0.031 0.000 1.105 103 A CA -1.096 50.995 52.037 0.091 0.000 0.694 103 A CB 1.737 20.915 19.000 0.296 0.000 1.291 103 A HN 0.889 nan 8.150 nan 0.000 0.410 104 M N 0.214 119.810 119.600 -0.006 0.000 2.378 104 M HA 0.777 5.257 4.480 0.000 0.000 0.289 104 M C -1.906 174.339 176.300 -0.090 0.000 1.136 104 M CA -0.749 54.440 55.300 -0.184 0.000 0.917 104 M CB 1.892 34.304 32.600 -0.312 0.000 1.669 104 M HN 0.278 nan 8.290 nan 0.000 0.461 105 V N 1.945 121.810 119.914 -0.082 0.000 2.495 105 V HA 0.650 4.770 4.120 0.000 0.000 0.298 105 V C -0.268 175.833 176.094 0.012 0.000 1.031 105 V CA -0.249 62.096 62.300 0.075 0.000 0.871 105 V CB 2.004 33.973 31.823 0.243 0.000 0.988 105 V HN 1.024 nan 8.190 nan 0.000 0.432 106 T N 3.898 118.441 114.554 -0.019 0.000 2.856 106 T HA 0.682 5.032 4.350 0.000 0.000 0.283 106 T C -0.686 173.949 174.700 -0.109 0.000 1.008 106 T CA -0.465 61.539 62.100 -0.160 0.000 0.997 106 T CB 1.926 70.638 68.868 -0.260 0.000 0.992 106 T HN 0.351 nan 8.240 nan 0.000 0.454 107 V N 3.536 123.322 119.914 -0.214 0.000 2.483 107 V HA 0.500 4.620 4.120 0.000 0.000 0.297 107 V C -1.154 174.816 176.094 -0.206 0.000 1.027 107 V CA -0.880 61.371 62.300 -0.083 0.000 0.855 107 V CB 1.072 32.894 31.823 -0.001 0.000 0.995 107 V HN 0.796 nan 8.190 nan 0.000 0.424 108 F N 2.444 122.375 119.950 -0.031 0.000 2.420 108 F HA 0.443 4.970 4.527 -0.000 0.000 0.342 108 F C 0.471 176.170 175.800 -0.169 0.000 1.113 108 F CA -0.572 57.328 58.000 -0.166 0.000 1.059 108 F CB 1.264 40.011 39.000 -0.421 0.000 1.128 108 F HN 0.411 nan 8.300 nan 0.000 0.475 109 D N 2.558 123.016 120.400 0.097 0.000 2.456 109 D HA 0.090 4.730 4.640 0.000 0.000 0.219 109 D C 0.598 176.911 176.300 0.022 0.000 1.126 109 D CA -0.102 53.942 54.000 0.074 0.000 0.890 109 D CB 0.084 40.969 40.800 0.142 0.000 1.025 109 D HN 0.433 nan 8.370 nan 0.000 0.511 110 H N 2.815 121.921 119.070 0.059 0.000 2.547 110 H HA 0.191 4.747 4.556 -0.000 0.000 0.274 110 H C 1.746 177.055 175.328 -0.032 0.000 1.024 110 H CA 0.620 56.681 56.048 0.021 0.000 1.155 110 H CB 0.350 30.119 29.762 0.012 0.000 1.344 110 H HN 0.723 nan 8.280 nan 0.000 0.598 111 G N 1.532 110.344 108.800 0.020 0.000 3.909 111 G HA2 -0.354 3.606 3.960 0.000 0.000 0.218 111 G HA3 -0.354 3.606 3.960 0.000 0.000 0.218 111 G C 1.077 175.935 174.900 -0.070 0.000 1.404 111 G CA 0.429 45.516 45.100 -0.022 0.000 0.905 111 G HN 0.545 nan 8.290 nan 0.000 0.589 112 D N 1.107 121.483 120.400 -0.041 0.000 2.369 112 D HA 0.293 4.933 4.640 0.000 0.000 0.211 112 D C 0.794 177.054 176.300 -0.068 0.000 1.077 112 D CA 0.606 54.574 54.000 -0.054 0.000 0.842 112 D CB 0.683 41.465 40.800 -0.030 0.000 0.947 112 D HN 0.566 nan 8.370 nan 0.000 0.509 113 K N -0.810 119.548 120.400 -0.071 0.000 2.548 113 K HA 0.381 4.701 4.320 0.000 0.000 0.282 113 K C -1.882 174.685 176.600 -0.055 0.000 1.006 113 K CA -0.750 55.525 56.287 -0.020 0.000 0.892 113 K CB 1.994 34.539 32.500 0.076 0.000 1.499 113 K HN -0.188 nan 8.250 nan 0.000 0.433 114 Y N 1.373 121.805 120.300 0.219 0.000 2.338 114 Y HA 0.243 4.793 4.550 -0.000 0.000 0.333 114 Y C -0.350 175.635 175.900 0.142 0.000 0.968 114 Y CA -0.589 57.612 58.100 0.168 0.000 1.123 114 Y CB 2.070 40.658 38.460 0.215 0.000 1.165 114 Y HN 0.374 nan 8.280 nan 0.000 0.452 115 Q N 3.234 123.187 119.800 0.255 0.000 2.303 115 Q HA 0.616 4.956 4.340 0.000 0.000 0.257 115 Q C -1.592 174.560 176.000 0.254 0.000 0.941 115 Q CA -0.580 55.363 55.803 0.233 0.000 0.931 115 Q CB 1.064 29.941 28.738 0.233 0.000 1.215 115 Q HN 0.555 nan 8.270 nan 0.000 0.437 116 V N 5.008 125.010 119.914 0.147 0.000 2.370 116 V HA 0.396 4.516 4.120 0.000 0.000 0.283 116 V C -0.440 175.736 176.094 0.138 0.000 1.023 116 V CA -0.630 61.754 62.300 0.140 0.000 0.857 116 V CB 1.625 33.514 31.823 0.111 0.000 0.985 116 V HN 0.587 nan 8.190 nan 0.000 0.443 117 V N 6.381 126.394 119.914 0.164 0.000 2.495 117 V HA 0.523 4.643 4.120 0.000 0.000 0.298 117 V C -0.227 175.915 176.094 0.081 0.000 1.031 117 V CA -0.511 61.870 62.300 0.134 0.000 0.871 117 V CB 2.032 33.982 31.823 0.211 0.000 0.988 117 V HN 0.675 nan 8.190 nan 0.000 0.432 118 I N 4.904 125.492 120.570 0.031 0.000 2.328 118 I HA 0.395 4.565 4.170 0.000 0.000 0.287 118 I C 0.760 176.865 176.117 -0.020 0.000 1.012 118 I CA 0.075 61.356 61.300 -0.031 0.000 1.195 118 I CB 0.525 38.407 38.000 -0.198 0.000 1.350 118 I HN 0.923 nan 8.210 nan 0.000 0.464 119 N N 4.138 122.847 118.700 0.016 0.000 1.742 119 N HA -0.296 4.444 4.740 0.000 0.000 0.162 119 N C 0.459 175.998 175.510 0.047 0.000 0.678 119 N CA 1.706 54.781 53.050 0.042 0.000 1.210 119 N CB -0.421 38.100 38.487 0.057 0.000 1.358 119 N HN 0.684 nan 8.380 nan 0.000 0.440 120 E N 1.100 121.328 120.200 0.047 0.000 2.498 120 E HA 0.142 4.492 4.350 0.000 0.000 0.203 120 E C -0.323 176.304 176.600 0.044 0.000 1.013 120 E CA 0.007 56.439 56.400 0.053 0.000 0.927 120 E CB 0.585 30.314 29.700 0.048 0.000 1.012 120 E HN 0.181 nan 8.360 nan 0.000 0.482 121 K N 1.837 122.254 120.400 0.029 0.000 2.234 121 K HA 0.183 4.503 4.320 0.000 0.000 0.277 121 K C -0.719 175.897 176.600 0.027 0.000 1.038 121 K CA -0.150 56.149 56.287 0.019 0.000 0.888 121 K CB 1.107 33.606 32.500 -0.001 0.000 1.091 121 K HN -0.205 nan 8.250 nan 0.000 0.467 122 T N 3.452 118.025 114.554 0.032 0.000 2.769 122 T HA 0.022 4.372 4.350 0.000 0.000 0.293 122 T C 1.332 176.039 174.700 0.011 0.000 0.931 122 T CA -0.377 61.746 62.100 0.038 0.000 1.139 122 T CB 0.711 69.595 68.868 0.028 0.000 0.881 122 T HN 0.545 nan 8.240 nan 0.000 0.532 123 V N 2.816 122.733 119.914 0.005 0.000 2.992 123 V HA 0.540 4.660 4.120 0.000 0.000 0.250 123 V C 0.602 176.643 176.094 -0.088 0.000 1.090 123 V CA 0.377 62.666 62.300 -0.019 0.000 1.101 123 V CB -0.262 31.578 31.823 0.027 0.000 0.743 123 V HN 0.781 nan 8.190 nan 0.000 0.468 124 I N -0.244 120.244 120.570 -0.137 0.000 2.800 124 I HA 0.357 4.527 4.170 0.000 0.000 0.294 124 I C -1.885 174.167 176.117 -0.109 0.000 1.538 124 I CA -0.468 60.710 61.300 -0.202 0.000 1.010 124 I CB 2.182 39.868 38.000 -0.523 0.000 1.381 124 I HN -0.009 nan 8.210 nan 0.000 0.462 125 Q N 5.774 125.547 119.800 -0.046 0.000 2.466 125 Q HA 0.236 4.576 4.340 0.000 0.000 0.242 125 Q C -1.422 174.615 176.000 0.061 0.000 1.046 125 Q CA -0.402 55.425 55.803 0.039 0.000 0.841 125 Q CB 1.376 30.130 28.738 0.028 0.000 1.193 125 Q HN 0.522 nan 8.270 nan 0.000 0.508 126 Y N 1.776 122.060 120.300 -0.027 0.000 2.335 126 Y HA 0.114 4.664 4.550 -0.000 0.000 0.331 126 Y C -0.066 175.880 175.900 0.077 0.000 1.094 126 Y CA 0.129 58.237 58.100 0.012 0.000 1.253 126 Y CB 0.992 39.491 38.460 0.066 0.000 1.203 126 Y HN 0.257 nan 8.280 nan 0.000 0.508 127 T N 7.358 121.621 114.554 -0.484 0.000 2.728 127 T HA 0.211 4.561 4.350 0.000 0.000 0.296 127 T C -0.431 173.955 174.700 -0.523 0.000 0.940 127 T CA -0.820 61.063 62.100 -0.361 0.000 1.013 127 T CB 0.128 68.840 68.868 -0.260 0.000 0.912 127 T HN 0.482 nan 8.240 nan 0.000 0.484 128 K N 3.506 123.809 120.400 -0.163 0.000 2.430 128 K HA -0.022 4.298 4.320 0.000 0.000 0.280 128 K C 1.228 177.829 176.600 0.002 0.000 1.063 128 K CA 0.249 56.550 56.287 0.023 0.000 1.071 128 K CB 0.489 32.989 32.500 0.001 0.000 0.899 128 K HN 0.671 nan 8.250 nan 0.000 0.473 129 Q N 1.784 121.643 119.800 0.099 0.000 2.354 129 Q HA 0.102 4.442 4.340 0.000 0.000 0.203 129 Q C 0.265 176.340 176.000 0.124 0.000 0.933 129 Q CA 0.689 56.547 55.803 0.093 0.000 0.901 129 Q CB 0.349 29.181 28.738 0.156 0.000 1.007 129 Q HN 0.545 nan 8.270 nan 0.000 0.495 130 I N -0.296 120.381 120.570 0.179 0.000 2.686 130 I HA 0.259 4.429 4.170 0.000 0.000 0.295 130 I C -0.618 175.587 176.117 0.147 0.000 1.114 130 I CA -0.636 60.756 61.300 0.152 0.000 1.038 130 I CB 2.528 40.636 38.000 0.180 0.000 1.238 130 I HN -0.174 nan 8.210 nan 0.000 0.420 131 S N 2.011 117.768 115.700 0.096 0.000 2.704 131 S HA 0.979 5.449 4.470 0.000 0.000 0.305 131 S C -0.066 174.581 174.600 0.080 0.000 1.107 131 S CA -0.399 57.844 58.200 0.071 0.000 0.993 131 S CB 2.105 65.325 63.200 0.034 0.000 1.110 131 S HN 1.099 nan 8.310 nan 0.000 0.534 132 G N 0.716 109.557 108.800 0.069 0.000 2.340 132 G HA2 0.255 4.215 3.960 0.000 0.000 0.527 132 G HA3 0.255 4.215 3.960 0.000 0.000 0.527 132 G C -0.642 174.309 174.900 0.086 0.000 1.381 132 G CA -0.472 44.670 45.100 0.070 0.000 1.001 132 G HN 0.931 nan 8.290 nan 0.000 0.626 133 T N -1.270 113.327 114.554 0.071 0.000 2.909 133 T HA 0.626 4.976 4.350 0.000 0.000 0.289 133 T C 0.411 175.158 174.700 0.078 0.000 1.005 133 T CA 0.088 62.233 62.100 0.075 0.000 1.084 133 T CB 1.542 70.442 68.868 0.053 0.000 0.975 133 T HN 0.758 nan 8.240 nan 0.000 0.509 134 T N 2.573 117.178 114.554 0.086 0.000 2.780 134 T HA 0.374 4.724 4.350 0.000 0.000 0.294 134 T C 1.269 175.980 174.700 0.019 0.000 0.949 134 T CA -0.528 61.608 62.100 0.059 0.000 1.074 134 T CB 0.927 69.837 68.868 0.070 0.000 0.910 134 T HN 0.848 nan 8.240 nan 0.000 0.501 135 S N 1.038 116.735 115.700 -0.005 0.000 2.559 135 S HA 0.300 4.770 4.470 0.000 0.000 0.226 135 S C 0.630 175.196 174.600 -0.057 0.000 1.030 135 S CA -0.466 57.721 58.200 -0.022 0.000 0.956 135 S CB 0.288 63.482 63.200 -0.010 0.000 0.900 135 S HN 0.718 nan 8.310 nan 0.000 0.510 136 S N 0.601 116.260 115.700 -0.069 0.000 2.570 136 S HA 0.788 5.258 4.470 0.000 0.000 0.270 136 S C -1.445 173.106 174.600 -0.082 0.000 1.149 136 S CA -1.012 57.131 58.200 -0.095 0.000 0.837 136 S CB 1.307 64.460 63.200 -0.079 0.000 1.124 136 S HN 0.274 nan 8.310 nan 0.000 0.465 137 L N 1.756 122.934 121.223 -0.075 0.000 2.422 137 L HA 0.827 5.167 4.340 0.000 0.000 0.264 137 L C -0.447 176.442 176.870 0.032 0.000 0.984 137 L CA -0.724 54.118 54.840 0.004 0.000 0.819 137 L CB 2.548 44.651 42.059 0.073 0.000 1.330 137 L HN 1.005 nan 8.230 nan 0.000 0.410 138 S N 0.405 116.140 115.700 0.059 0.000 2.570 138 S HA 0.671 5.141 4.470 0.000 0.000 0.286 138 S C -1.447 173.248 174.600 0.158 0.000 1.099 138 S CA -0.710 57.545 58.200 0.091 0.000 0.913 138 S CB 2.282 65.516 63.200 0.058 0.000 1.085 138 S HN 0.512 nan 8.310 nan 0.000 0.480 139 Y N 1.879 122.188 120.300 0.015 0.000 2.426 139 Y HA 0.497 5.047 4.550 0.000 0.000 0.325 139 Y C -1.178 174.735 175.900 0.023 0.000 0.989 139 Y CA -1.577 56.522 58.100 -0.002 0.000 1.284 139 Y CB 0.436 38.905 38.460 0.014 0.000 1.104 139 Y HN 0.905 nan 8.280 nan 0.000 0.481 140 N N 3.385 122.100 118.700 0.026 0.000 2.456 140 N HA 0.694 5.434 4.740 0.000 0.000 0.296 140 N C -1.075 174.336 175.510 -0.165 0.000 1.102 140 N CA -0.620 52.374 53.050 -0.093 0.000 0.924 140 N CB 1.557 40.077 38.487 0.055 0.000 1.186 140 N HN 0.434 nan 8.380 nan 0.000 0.492 141 S N -0.138 115.437 115.700 -0.209 0.000 2.595 141 S HA 0.385 4.855 4.470 0.000 0.000 0.281 141 S C -0.744 173.800 174.600 -0.093 0.000 1.117 141 S CA -0.681 57.421 58.200 -0.162 0.000 0.873 141 S CB 2.098 65.146 63.200 -0.253 0.000 1.108 141 S HN 0.351 nan 8.310 nan 0.000 0.477 142 T N 2.232 116.747 114.554 -0.065 0.000 2.771 142 T HA 0.258 4.608 4.350 0.000 0.000 0.291 142 T C -0.036 174.633 174.700 -0.051 0.000 0.954 142 T CA -0.251 61.822 62.100 -0.047 0.000 1.045 142 T CB 0.669 69.516 68.868 -0.036 0.000 0.917 142 T HN 0.585 nan 8.240 nan 0.000 0.484 143 E N 2.071 122.244 120.200 -0.045 0.000 3.025 143 E HA 0.136 4.486 4.350 0.000 0.000 0.248 143 E C 1.422 178.001 176.600 -0.035 0.000 0.938 143 E CA 1.515 57.890 56.400 -0.041 0.000 0.958 143 E CB -0.553 29.128 29.700 -0.031 0.000 0.898 143 E HN 0.895 nan 8.360 nan 0.000 0.537 144 G N 3.327 112.106 108.800 -0.034 0.000 2.196 144 G HA2 -0.360 3.600 3.960 0.000 0.000 0.268 144 G HA3 -0.360 3.600 3.960 0.000 0.000 0.268 144 G C 0.741 175.623 174.900 -0.029 0.000 0.975 144 G CA 1.090 46.175 45.100 -0.027 0.000 0.648 144 G HN 0.936 nan 8.290 nan 0.000 0.538 145 T N -2.409 112.123 114.554 -0.037 0.000 3.266 145 T HA 0.626 4.976 4.350 0.000 0.000 0.278 145 T C 0.510 175.174 174.700 -0.060 0.000 1.010 145 T CA 0.815 62.889 62.100 -0.044 0.000 0.909 145 T CB 0.866 69.709 68.868 -0.041 0.000 1.122 145 T HN 0.745 nan 8.240 nan 0.000 0.536 146 S N 1.389 117.058 115.700 -0.052 0.000 2.565 146 S HA 0.385 4.855 4.470 0.000 0.000 0.276 146 S C 1.427 175.961 174.600 -0.110 0.000 1.326 146 S CA -0.879 57.282 58.200 -0.065 0.000 1.045 146 S CB 0.021 63.236 63.200 0.025 0.000 0.918 146 S HN 0.565 nan 8.310 nan 0.000 0.505 147 I N 1.211 121.617 120.570 -0.273 0.000 3.428 147 I HA 0.313 4.483 4.170 0.000 0.000 0.286 147 I C -0.555 175.438 176.117 -0.208 0.000 1.287 147 I CA 0.137 61.221 61.300 -0.360 0.000 1.396 147 I CB -0.114 37.501 38.000 -0.641 0.000 1.062 147 I HN 0.252 nan 8.210 nan 0.000 0.471 148 F N 1.537 121.394 119.950 -0.155 0.000 2.557 148 F HA 0.509 5.036 4.527 0.000 0.000 0.336 148 F C 1.010 176.798 175.800 -0.021 0.000 1.058 148 F CA -2.212 55.702 58.000 -0.143 0.000 0.988 148 F CB 1.171 40.028 39.000 -0.238 0.000 1.275 148 F HN -0.071 nan 8.300 nan 0.000 0.488 149 S N -1.127 114.679 115.700 0.177 0.000 2.576 149 S HA 0.075 4.545 4.470 0.000 0.000 0.272 149 S C 1.198 175.929 174.600 0.218 0.000 1.352 149 S CA 0.105 58.379 58.200 0.122 0.000 1.021 149 S CB 0.451 63.679 63.200 0.047 0.000 0.887 149 S HN 0.782 nan 8.310 nan 0.000 0.542 150 T N -1.562 113.093 114.554 0.168 0.000 2.881 150 T HA -0.011 4.339 4.350 0.000 0.000 0.270 150 T C 0.535 175.398 174.700 0.271 0.000 1.068 150 T CA 0.690 62.905 62.100 0.192 0.000 1.131 150 T CB -0.492 68.432 68.868 0.093 0.000 0.871 150 T HN 0.448 nan 8.240 nan 0.000 0.479 151 V N 1.543 121.575 119.914 0.196 0.000 2.487 151 V HA 0.575 4.695 4.120 0.000 0.000 0.298 151 V C -0.460 175.693 176.094 0.099 0.000 1.028 151 V CA -1.015 61.391 62.300 0.175 0.000 0.860 151 V CB 1.991 33.876 31.823 0.103 0.000 0.991 151 V HN 0.186 nan 8.190 nan 0.000 0.427 152 V N 4.266 124.218 119.914 0.064 0.000 2.459 152 V HA 0.404 4.524 4.120 0.000 0.000 0.295 152 V C 0.101 176.235 176.094 0.067 0.000 1.029 152 V CA -0.646 61.617 62.300 -0.061 0.000 0.874 152 V CB 1.892 33.507 31.823 -0.346 0.000 0.985 152 V HN 0.867 nan 8.190 nan 0.000 0.438 153 E N 2.971 123.228 120.200 0.096 0.000 2.283 153 E HA 0.633 4.983 4.350 0.000 0.000 0.278 153 E C -0.371 176.352 176.600 0.205 0.000 1.027 153 E CA -0.282 56.204 56.400 0.143 0.000 0.843 153 E CB 1.906 31.669 29.700 0.106 0.000 1.062 153 E HN 0.766 nan 8.360 nan 0.000 0.401 154 A N 2.881 125.796 122.820 0.159 0.000 2.343 154 A HA 0.547 4.867 4.320 0.000 0.000 0.316 154 A C -0.852 176.762 177.584 0.048 0.000 1.104 154 A CA -0.622 51.430 52.037 0.026 0.000 0.768 154 A CB 1.273 20.251 19.000 -0.037 0.000 1.213 154 A HN 0.355 nan 8.150 nan 0.000 0.456 155 V N 2.339 122.211 119.914 -0.070 0.000 2.487 155 V HA 0.670 4.790 4.120 0.000 0.000 0.298 155 V C 0.157 176.052 176.094 -0.331 0.000 1.028 155 V CA -0.225 61.972 62.300 -0.172 0.000 0.860 155 V CB 1.922 33.678 31.823 -0.112 0.000 0.991 155 V HN 1.088 nan 8.190 nan 0.000 0.427 156 T N 1.338 115.703 114.554 -0.315 0.000 2.856 156 T HA 0.724 5.074 4.350 0.000 0.000 0.283 156 T C -1.153 173.327 174.700 -0.367 0.000 1.008 156 T CA -0.582 61.368 62.100 -0.249 0.000 0.997 156 T CB 1.298 70.147 68.868 -0.032 0.000 0.992 156 T HN 0.349 nan 8.240 nan 0.000 0.454 157 Y N 1.967 122.254 120.300 -0.021 0.000 2.464 157 Y HA 0.508 5.058 4.550 -0.000 0.000 0.326 157 Y C 0.969 176.875 175.900 0.010 0.000 0.969 157 Y CA -0.782 57.316 58.100 -0.004 0.000 1.270 157 Y CB 1.333 39.788 38.460 -0.008 0.000 1.103 157 Y HN 0.990 nan 8.280 nan 0.000 0.491 158 T N -1.583 113.048 114.554 0.129 0.000 2.932 158 T HA 0.672 5.022 4.350 0.000 0.000 0.289 158 T C 0.711 175.463 174.700 0.087 0.000 1.039 158 T CA -0.552 61.606 62.100 0.097 0.000 1.024 158 T CB 1.764 70.672 68.868 0.067 0.000 1.090 158 T HN 1.082 nan 8.240 nan 0.000 0.496 159 G N 0.608 109.453 108.800 0.074 0.000 2.204 159 G HA2 -0.180 3.780 3.960 0.000 0.000 0.244 159 G HA3 -0.180 3.780 3.960 0.000 0.000 0.244 159 G C 0.358 175.296 174.900 0.064 0.000 1.062 159 G CA 0.307 45.444 45.100 0.061 0.000 0.798 159 G HN 0.757 nan 8.290 nan 0.000 0.496 160 L N -0.466 120.801 121.223 0.073 0.000 2.056 160 L HA 0.401 4.741 4.340 0.000 0.000 0.202 160 L C 2.369 179.272 176.870 0.056 0.000 1.086 160 L CA 1.212 56.093 54.840 0.069 0.000 0.758 160 L CB -0.996 41.113 42.059 0.084 0.000 0.912 160 L HN 0.502 nan 8.230 nan 0.000 0.446 161 A N 0.000 122.855 122.820 0.059 0.000 2.254 161 A HA 0.000 4.320 4.320 0.000 0.000 0.244 161 A CA 0.000 52.066 52.037 0.048 0.000 0.836 161 A CB 0.000 19.031 19.000 0.052 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486