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 1ww4_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 0.000 174.715 174.700 0.024 0.000 1.109 2 T CA 0.000 62.114 62.100 0.024 0.000 1.349 2 T CB 0.000 68.879 68.868 0.019 0.000 0.612 3 T N 1.534 116.106 114.554 0.029 0.000 4.099 3 T HA 0.429 4.779 4.350 0.000 0.000 0.216 3 T C -0.319 174.402 174.700 0.036 0.000 0.945 3 T CA 0.047 62.164 62.100 0.028 0.000 1.581 3 T CB -0.149 68.733 68.868 0.023 0.000 0.752 3 T HN 0.366 nan 8.240 nan 0.000 0.623 4 S N 1.615 117.342 115.700 0.046 0.000 2.596 4 S HA 0.775 5.245 4.470 0.000 0.000 0.260 4 S C 0.472 175.107 174.600 0.059 0.000 1.336 4 S CA -0.408 57.828 58.200 0.061 0.000 0.993 4 S CB 1.040 64.289 63.200 0.082 0.000 0.923 4 S HN 0.941 nan 8.310 nan 0.000 0.567 5 A N 0.699 123.559 122.820 0.065 0.000 2.475 5 A HA 0.706 5.026 4.320 0.000 0.000 0.301 5 A C -1.197 176.404 177.584 0.027 0.000 1.059 5 A CA -0.670 51.391 52.037 0.039 0.000 0.710 5 A CB 1.287 20.300 19.000 0.022 0.000 1.288 5 A HN 0.563 nan 8.150 nan 0.000 0.408 6 V N 3.036 122.938 119.914 -0.019 0.000 2.409 6 V HA 0.424 4.544 4.120 0.000 0.000 0.291 6 V C -0.599 175.404 176.094 -0.151 0.000 1.020 6 V CA -0.799 61.434 62.300 -0.112 0.000 0.848 6 V CB 1.456 33.233 31.823 -0.078 0.000 0.990 6 V HN 0.843 nan 8.190 nan 0.000 0.430 7 N N 4.732 123.315 118.700 -0.194 0.000 2.314 7 N HA 0.626 5.366 4.740 0.000 0.000 0.294 7 N C -1.095 174.197 175.510 -0.363 0.000 1.029 7 N CA -0.388 52.499 53.050 -0.272 0.000 0.845 7 N CB 2.855 41.249 38.487 -0.155 0.000 1.321 7 N HN 0.512 nan 8.380 nan 0.000 0.481 8 I N 2.603 122.868 120.570 -0.508 0.000 2.378 8 I HA 0.379 4.549 4.170 0.000 0.000 0.291 8 I C -0.990 174.803 176.117 -0.540 0.000 0.992 8 I CA -0.678 60.404 61.300 -0.364 0.000 1.154 8 I CB 0.774 38.640 38.000 -0.224 0.000 1.315 8 I HN 0.334 nan 8.210 nan 0.000 0.448 9 Y N 3.960 124.240 120.300 -0.034 0.000 2.462 9 Y HA 0.424 4.974 4.550 0.000 0.000 0.346 9 Y C -0.051 175.861 175.900 0.020 0.000 0.976 9 Y CA -1.065 57.033 58.100 -0.004 0.000 1.044 9 Y CB 1.547 40.011 38.460 0.007 0.000 1.230 9 Y HN 0.425 nan 8.280 nan 0.000 0.455 10 N N 3.418 122.222 118.700 0.173 0.000 2.444 10 N HA 0.436 5.176 4.740 0.000 0.000 0.262 10 N C -1.209 174.390 175.510 0.149 0.000 0.974 10 N CA -0.271 52.854 53.050 0.125 0.000 0.933 10 N CB 1.247 39.778 38.487 0.073 0.000 1.137 10 N HN 0.584 nan 8.380 nan 0.000 0.498 11 I N 1.292 121.959 120.570 0.161 0.000 2.328 11 I HA 0.197 4.367 4.170 0.000 0.000 0.287 11 I C 0.471 176.730 176.117 0.236 0.000 1.012 11 I CA -0.471 60.939 61.300 0.184 0.000 1.195 11 I CB 1.140 39.261 38.000 0.202 0.000 1.350 11 I HN 0.132 nan 8.210 nan 0.000 0.464 12 S N 4.343 120.153 115.700 0.183 0.000 2.565 12 S HA 0.459 4.929 4.470 0.000 0.000 0.274 12 S C 0.535 175.221 174.600 0.143 0.000 1.309 12 S CA -0.693 57.608 58.200 0.169 0.000 1.043 12 S CB 1.276 64.528 63.200 0.085 0.000 0.939 12 S HN 0.731 nan 8.310 nan 0.000 0.504 13 A N 1.953 124.791 122.820 0.031 0.000 2.567 13 A HA 0.440 4.760 4.320 0.000 0.000 0.240 13 A C 1.545 178.988 177.584 -0.235 0.000 1.053 13 A CA 0.456 52.227 52.037 -0.444 0.000 0.755 13 A CB -1.044 17.692 19.000 -0.440 0.000 0.978 13 A HN 1.809 nan 8.150 nan 0.000 0.507 14 G N 0.544 109.189 108.800 -0.258 0.000 2.179 14 G HA2 0.141 4.101 3.960 0.000 0.000 0.260 14 G HA3 0.141 4.101 3.960 0.000 0.000 0.260 14 G C 0.556 175.433 174.900 -0.039 0.000 0.977 14 G CA 0.749 45.781 45.100 -0.114 0.000 0.641 14 G HN 2.205 nan 8.290 nan 0.000 0.533 15 A N -0.739 122.077 122.820 -0.007 0.000 2.256 15 A HA 0.920 5.240 4.320 0.000 0.000 0.318 15 A C 0.370 177.983 177.584 0.048 0.000 1.103 15 A CA 0.543 52.599 52.037 0.032 0.000 0.860 15 A CB 1.654 20.687 19.000 0.056 0.000 1.182 15 A HN 1.551 nan 8.150 nan 0.000 0.501 16 S N -0.789 114.933 115.700 0.036 0.000 2.619 16 S HA 0.570 5.040 4.470 0.000 0.000 0.280 16 S C -0.936 173.672 174.600 0.013 0.000 1.150 16 S CA -0.173 58.039 58.200 0.020 0.000 0.978 16 S CB 0.916 64.116 63.200 -0.001 0.000 1.041 16 S HN 1.804 nan 8.310 nan 0.000 0.485 17 V N 1.553 121.463 119.914 -0.006 0.000 2.715 17 V HA 0.706 4.826 4.120 0.000 0.000 0.310 17 V C -0.757 175.291 176.094 -0.077 0.000 1.054 17 V CA -0.828 61.460 62.300 -0.020 0.000 0.928 17 V CB 1.849 33.667 31.823 -0.009 0.000 1.007 17 V HN 0.775 nan 8.190 nan 0.000 0.437 18 D N 3.995 124.372 120.400 -0.039 0.000 2.280 18 D HA 0.425 5.065 4.640 0.000 0.000 0.243 18 D C -0.029 176.237 176.300 -0.057 0.000 1.129 18 D CA -0.036 53.937 54.000 -0.046 0.000 0.848 18 D CB 2.060 42.858 40.800 -0.002 0.000 1.107 18 D HN 0.547 nan 8.370 nan 0.000 0.471 19 L N 1.599 122.741 121.223 -0.134 0.000 2.453 19 L HA 0.112 4.452 4.340 0.000 0.000 0.272 19 L C 1.670 178.596 176.870 0.094 0.000 1.182 19 L CA -0.391 54.374 54.840 -0.126 0.000 0.858 19 L CB 0.675 42.636 42.059 -0.163 0.000 1.120 19 L HN 0.447 nan 8.230 nan 0.000 0.474 20 A N 3.077 126.057 122.820 0.267 0.000 2.066 20 A HA 0.301 4.621 4.320 0.000 0.000 0.218 20 A C 0.968 178.613 177.584 0.102 0.000 1.157 20 A CA 1.197 53.330 52.037 0.159 0.000 0.670 20 A CB -0.114 18.966 19.000 0.134 0.000 0.804 20 A HN 0.756 nan 8.150 nan 0.000 0.453 21 A N 0.365 123.254 122.820 0.115 0.000 2.381 21 A HA 0.645 4.965 4.320 0.000 0.000 0.299 21 A C -3.043 174.571 177.584 0.051 0.000 1.049 21 A CA -1.654 50.425 52.037 0.070 0.000 0.715 21 A CB 1.083 20.123 19.000 0.067 0.000 1.222 21 A HN 0.098 nan 8.150 nan 0.000 0.428 22 P HA 0.251 nan 4.420 nan 0.000 0.272 22 P C -0.426 176.893 177.300 0.031 0.000 1.223 22 P CA -0.013 63.102 63.100 0.024 0.000 0.784 22 P CB 1.024 32.740 31.700 0.027 0.000 0.923 23 V N 2.593 122.524 119.914 0.029 0.000 2.348 23 V HA 0.267 4.387 4.120 0.000 0.000 0.270 23 V C 1.014 177.151 176.094 0.072 0.000 1.037 23 V CA 0.250 62.576 62.300 0.044 0.000 0.872 23 V CB 0.599 32.437 31.823 0.026 0.000 1.002 23 V HN 0.702 nan 8.190 nan 0.000 0.464 24 T N 2.990 117.585 114.554 0.069 0.000 2.804 24 T HA 0.337 4.687 4.350 0.000 0.000 0.272 24 T C 0.284 175.025 174.700 0.069 0.000 0.986 24 T CA -0.326 61.815 62.100 0.068 0.000 0.999 24 T CB 1.560 70.460 68.868 0.053 0.000 1.307 24 T HN 0.612 nan 8.240 nan 0.000 0.586 25 T N 1.513 116.098 114.554 0.052 0.000 2.866 25 T HA 0.382 4.732 4.350 0.000 0.000 0.293 25 T C 1.328 176.072 174.700 0.073 0.000 1.005 25 T CA 1.350 63.480 62.100 0.050 0.000 1.162 25 T CB -0.239 68.651 68.868 0.036 0.000 0.968 25 T HN 1.160 nan 8.240 nan 0.000 0.530 26 G N 3.466 112.325 108.800 0.098 0.000 2.217 26 G HA2 -0.202 3.758 3.960 0.000 0.000 0.246 26 G HA3 -0.202 3.758 3.960 0.000 0.000 0.246 26 G C -0.012 174.963 174.900 0.125 0.000 0.990 26 G CA -0.130 45.044 45.100 0.123 0.000 0.627 26 G HN 0.670 nan 8.290 nan 0.000 0.522 27 D N 0.307 120.769 120.400 0.103 0.000 2.383 27 D HA 0.662 5.302 4.640 0.000 0.000 0.248 27 D C 0.878 177.223 176.300 0.075 0.000 1.170 27 D CA 0.200 54.259 54.000 0.098 0.000 0.977 27 D CB 1.206 42.054 40.800 0.081 0.000 1.120 27 D HN 0.382 nan 8.370 nan 0.000 0.481 28 I N -0.265 120.344 120.570 0.064 0.000 2.785 28 I HA 0.413 4.583 4.170 0.000 0.000 0.302 28 I C -0.723 175.352 176.117 -0.070 0.000 1.069 28 I CA -1.029 60.238 61.300 -0.055 0.000 1.045 28 I CB 2.390 40.348 38.000 -0.070 0.000 1.236 28 I HN -0.112 nan 8.210 nan 0.000 0.429 29 V N 2.817 122.591 119.914 -0.233 0.000 2.569 29 V HA 0.458 4.578 4.120 0.000 0.000 0.301 29 V C -0.499 175.290 176.094 -0.508 0.000 1.044 29 V CA -0.366 61.721 62.300 -0.355 0.000 0.874 29 V CB 2.043 33.624 31.823 -0.402 0.000 1.002 29 V HN 0.797 nan 8.190 nan 0.000 0.424 30 T N 4.980 119.216 114.554 -0.530 0.000 2.863 30 T HA 0.728 5.078 4.350 0.000 0.000 0.285 30 T C -1.014 173.216 174.700 -0.783 0.000 1.009 30 T CA -0.231 61.506 62.100 -0.604 0.000 0.989 30 T CB 1.173 69.751 68.868 -0.484 0.000 1.004 30 T HN 0.279 nan 8.240 nan 0.000 0.455 31 F N 2.268 121.948 119.950 -0.449 0.000 2.444 31 F HA 0.607 5.134 4.527 0.000 0.000 0.342 31 F C -0.506 174.947 175.800 -0.579 0.000 1.121 31 F CA -1.302 56.469 58.000 -0.382 0.000 0.997 31 F CB 0.921 39.755 39.000 -0.276 0.000 1.130 31 F HN 0.435 nan 8.300 nan 0.000 0.454 32 F N 1.644 121.562 119.950 -0.054 0.000 2.426 32 F HA 0.466 4.993 4.527 0.000 0.000 0.348 32 F C 0.314 175.948 175.800 -0.277 0.000 1.124 32 F CA -0.621 57.290 58.000 -0.147 0.000 1.008 32 F CB 1.912 40.857 39.000 -0.091 0.000 1.139 32 F HN 0.294 nan 8.300 nan 0.000 0.452 33 S N 0.994 116.542 115.700 -0.253 0.000 2.473 33 S HA 0.386 4.857 4.470 0.000 0.000 0.307 33 S C 0.396 174.909 174.600 -0.144 0.000 1.094 33 S CA -0.561 57.411 58.200 -0.379 0.000 1.070 33 S CB 0.960 63.595 63.200 -0.941 0.000 1.019 33 S HN 0.654 nan 8.310 nan 0.000 0.480 34 S N 2.867 118.522 115.700 -0.076 0.000 2.614 34 S HA 0.646 5.116 4.470 0.000 0.000 0.230 34 S C 0.236 174.823 174.600 -0.021 0.000 0.952 34 S CA -0.111 58.071 58.200 -0.030 0.000 0.949 34 S CB -0.100 63.088 63.200 -0.019 0.000 0.786 34 S HN 1.013 nan 8.310 nan 0.000 0.478 35 A N 0.514 123.318 122.820 -0.028 0.000 2.606 35 A HA 0.792 5.113 4.320 0.000 0.000 0.293 35 A C -1.882 175.703 177.584 0.001 0.000 1.082 35 A CA -0.740 51.293 52.037 -0.006 0.000 0.685 35 A CB 1.426 20.434 19.000 0.014 0.000 1.284 35 A HN 0.557 nan 8.150 nan 0.000 0.408 36 L N 1.035 122.239 121.223 -0.032 0.000 2.516 36 L HA 0.548 4.888 4.340 0.000 0.000 0.267 36 L C -1.423 175.379 176.870 -0.114 0.000 0.957 36 L CA -0.151 54.626 54.840 -0.106 0.000 0.860 36 L CB 1.617 43.573 42.059 -0.171 0.000 1.265 36 L HN 0.729 nan 8.230 nan 0.000 0.403 37 N N 6.434 125.046 118.700 -0.146 0.000 2.682 37 N HA 0.284 5.024 4.740 0.000 0.000 0.252 37 N C 0.121 175.551 175.510 -0.134 0.000 1.081 37 N CA -0.603 52.381 53.050 -0.110 0.000 0.844 37 N CB 1.172 39.614 38.487 -0.076 0.000 1.167 37 N HN 0.424 nan 8.380 nan 0.000 0.523 38 L N 0.604 121.761 121.223 -0.111 0.000 2.554 38 L HA 0.056 4.396 4.340 0.000 0.000 0.226 38 L C 1.255 178.100 176.870 -0.041 0.000 1.137 38 L CA 1.034 55.827 54.840 -0.079 0.000 0.863 38 L CB -1.104 40.931 42.059 -0.040 0.000 0.985 38 L HN 0.471 nan 8.230 nan 0.000 0.451 39 S N -2.057 113.620 115.700 -0.039 0.000 2.558 39 S HA 0.500 4.970 4.470 0.000 0.000 0.238 39 S C 1.157 175.740 174.600 -0.028 0.000 1.183 39 S CA 0.049 58.235 58.200 -0.024 0.000 1.185 39 S CB 0.770 63.961 63.200 -0.015 0.000 1.003 39 S HN 0.128 nan 8.310 nan 0.000 0.478 40 A N 1.440 124.236 122.820 -0.040 0.000 1.878 40 A HA 0.725 5.046 4.320 0.000 0.000 0.213 40 A C 1.397 178.964 177.584 -0.030 0.000 1.192 40 A CA 0.894 52.907 52.037 -0.039 0.000 0.619 40 A CB -0.595 18.372 19.000 -0.056 0.000 0.837 40 A HN 1.507 nan 8.150 nan 0.000 0.446 41 G N -2.690 106.093 108.800 -0.029 0.000 2.356 41 G HA2 0.547 4.507 3.960 0.000 0.000 0.266 41 G HA3 0.547 4.507 3.960 0.000 0.000 0.266 41 G C -0.737 174.150 174.900 -0.021 0.000 1.312 41 G CA -0.126 44.961 45.100 -0.022 0.000 0.922 41 G HN 1.220 nan 8.290 nan 0.000 0.480 42 A N -0.758 122.051 122.820 -0.018 0.000 2.306 42 A HA 0.865 5.185 4.320 0.000 0.000 0.314 42 A C 0.613 178.186 177.584 -0.019 0.000 1.164 42 A CA 0.498 52.526 52.037 -0.016 0.000 0.822 42 A CB 1.003 19.995 19.000 -0.013 0.000 1.130 42 A HN 2.134 nan 8.150 nan 0.000 0.496 43 G N -0.085 108.704 108.800 -0.018 0.000 2.389 43 G HA2 0.482 4.442 3.960 0.000 0.000 0.317 43 G HA3 0.482 4.442 3.960 0.000 0.000 0.317 43 G C -0.101 174.791 174.900 -0.014 0.000 1.137 43 G CA -0.283 44.806 45.100 -0.018 0.000 0.870 43 G HN 0.665 nan 8.290 nan 0.000 0.496 44 S N 2.108 117.801 115.700 -0.011 0.000 2.979 44 S HA 0.245 4.715 4.470 0.000 0.000 0.210 44 S C -1.150 173.450 174.600 -0.000 0.000 1.364 44 S CA -0.731 57.465 58.200 -0.007 0.000 1.208 44 S CB 0.889 64.086 63.200 -0.006 0.000 1.167 44 S HN 0.661 nan 8.310 nan 0.000 0.519 45 P HA 0.130 nan 4.420 nan 0.000 0.257 45 P C -0.538 176.751 177.300 -0.019 0.000 1.241 45 P CA -0.026 63.065 63.100 -0.015 0.000 0.816 45 P CB 0.166 31.851 31.700 -0.025 0.000 1.150 46 N N 0.965 119.660 118.700 -0.009 0.000 2.419 46 N HA 0.114 4.854 4.740 0.000 0.000 0.264 46 N C 0.424 175.929 175.510 -0.009 0.000 1.031 46 N CA -0.443 52.601 53.050 -0.010 0.000 0.951 46 N CB 0.585 39.081 38.487 0.014 0.000 1.101 46 N HN -0.081 nan 8.380 nan 0.000 0.488 47 N N 0.370 119.063 118.700 -0.012 0.000 2.216 47 N HA -0.031 4.709 4.740 0.000 0.000 0.183 47 N C -0.399 175.087 175.510 -0.040 0.000 1.017 47 N CA 0.984 54.015 53.050 -0.033 0.000 0.861 47 N CB 0.418 38.875 38.487 -0.050 0.000 0.986 47 N HN 0.410 nan 8.380 nan 0.000 0.428 48 T N -0.663 113.887 114.554 -0.007 0.000 2.993 48 T HA 0.720 5.070 4.350 0.000 0.000 0.312 48 T C -1.621 173.149 174.700 0.115 0.000 1.115 48 T CA -0.788 61.327 62.100 0.026 0.000 1.027 48 T CB 2.063 70.814 68.868 -0.195 0.000 1.116 48 T HN 0.061 nan 8.240 nan 0.000 0.464 49 A N 3.107 126.006 122.820 0.132 0.000 2.398 49 A HA 0.792 5.112 4.320 0.000 0.000 0.301 49 A C -1.709 175.935 177.584 0.100 0.000 1.041 49 A CA -0.602 51.474 52.037 0.065 0.000 0.711 49 A CB 0.906 19.969 19.000 0.105 0.000 1.240 49 A HN 0.571 nan 8.150 nan 0.000 0.420 50 L N 2.220 123.422 121.223 -0.036 0.000 2.322 50 L HA 0.538 4.878 4.340 0.000 0.000 0.281 50 L C -0.432 176.393 176.870 -0.075 0.000 1.014 50 L CA -0.385 54.354 54.840 -0.168 0.000 0.815 50 L CB 1.149 42.909 42.059 -0.499 0.000 1.247 50 L HN 0.856 nan 8.230 nan 0.000 0.421 51 N N 3.074 121.778 118.700 0.008 0.000 2.225 51 N HA 0.687 5.427 4.740 0.000 0.000 0.298 51 N C -1.347 174.174 175.510 0.018 0.000 1.076 51 N CA -0.590 52.506 53.050 0.077 0.000 0.792 51 N CB 2.318 40.902 38.487 0.162 0.000 1.498 51 N HN 0.230 nan 8.380 nan 0.000 0.474 52 L N 2.083 123.300 121.223 -0.010 0.000 2.298 52 L HA 0.517 4.857 4.340 0.000 0.000 0.284 52 L C -1.152 175.680 176.870 -0.064 0.000 1.013 52 L CA -0.272 54.545 54.840 -0.038 0.000 0.824 52 L CB 0.880 42.876 42.059 -0.105 0.000 1.221 52 L HN 0.426 nan 8.230 nan 0.000 0.418 53 L N 2.045 123.205 121.223 -0.104 0.000 2.329 53 L HA 0.657 4.997 4.340 0.000 0.000 0.279 53 L C 0.628 177.460 176.870 -0.063 0.000 1.014 53 L CA -0.520 54.230 54.840 -0.149 0.000 0.814 53 L CB 1.987 43.878 42.059 -0.280 0.000 1.257 53 L HN 0.667 nan 8.230 nan 0.000 0.424 54 S N 0.296 115.980 115.700 -0.027 0.000 2.617 54 S HA 0.085 4.555 4.470 0.000 0.000 0.259 54 S C 0.838 175.429 174.600 -0.015 0.000 1.301 54 S CA -0.256 57.948 58.200 0.007 0.000 0.984 54 S CB 0.862 64.083 63.200 0.036 0.000 0.954 54 S HN 0.800 nan 8.310 nan 0.000 0.572 55 E N 0.060 120.260 120.200 -0.001 0.000 2.409 55 E HA -0.094 4.256 4.350 0.000 0.000 0.198 55 E C 0.786 177.382 176.600 -0.007 0.000 1.024 55 E CA 0.435 56.832 56.400 -0.006 0.000 0.861 55 E CB -0.145 29.557 29.700 0.004 0.000 0.788 55 E HN 0.590 nan 8.360 nan 0.000 0.521 56 N N -0.596 118.103 118.700 -0.001 0.000 2.336 56 N HA 0.016 4.756 4.740 0.000 0.000 0.189 56 N C 0.832 176.339 175.510 -0.006 0.000 1.113 56 N CA 0.831 53.882 53.050 0.001 0.000 0.858 56 N CB 1.224 39.718 38.487 0.012 0.000 0.970 56 N HN 0.317 nan 8.380 nan 0.000 0.471 57 G N 0.372 109.156 108.800 -0.026 0.000 2.176 57 G HA2 -0.285 3.675 3.960 0.000 0.000 0.253 57 G HA3 -0.285 3.675 3.960 0.000 0.000 0.253 57 G C 0.379 175.258 174.900 -0.036 0.000 0.979 57 G CA 0.234 45.306 45.100 -0.047 0.000 0.641 57 G HN 0.580 nan 8.290 nan 0.000 0.530 58 A N -0.481 122.344 122.820 0.007 0.000 2.466 58 A HA 0.534 4.854 4.320 0.000 0.000 0.238 58 A C 0.005 177.627 177.584 0.063 0.000 1.074 58 A CA 0.285 52.369 52.037 0.078 0.000 0.774 58 A CB 0.191 19.240 19.000 0.082 0.000 1.015 58 A HN 0.762 nan 8.150 nan 0.000 0.498 59 Y N 2.640 122.949 120.300 0.014 0.000 2.802 59 Y HA 0.151 4.701 4.550 0.000 0.000 0.330 59 Y C 1.056 177.049 175.900 0.155 0.000 1.193 59 Y CA -0.682 57.467 58.100 0.081 0.000 1.427 59 Y CB 0.528 39.038 38.460 0.085 0.000 1.357 59 Y HN 0.573 nan 8.280 nan 0.000 0.501 60 L N 1.827 123.172 121.223 0.203 0.000 1.997 60 L HA -0.189 4.151 4.340 0.000 0.000 0.216 60 L C 0.368 177.398 176.870 0.265 0.000 1.074 60 L CA 1.669 56.667 54.840 0.263 0.000 0.763 60 L CB -0.704 41.497 42.059 0.237 0.000 0.890 60 L HN 0.467 nan 8.230 nan 0.000 0.434 61 L N -1.814 119.466 121.223 0.095 0.000 2.470 61 L HA 0.360 4.700 4.340 0.000 0.000 0.268 61 L C -0.979 175.949 176.870 0.096 0.000 0.964 61 L CA -0.532 54.286 54.840 -0.036 0.000 0.839 61 L CB 1.517 43.322 42.059 -0.423 0.000 1.276 61 L HN 0.237 nan 8.230 nan 0.000 0.403 62 H N 5.041 124.124 119.070 0.022 0.000 2.481 62 H HA 0.710 5.266 4.556 0.000 0.000 0.333 62 H C -1.406 173.776 175.328 -0.243 0.000 1.066 62 H CA -0.477 55.597 56.048 0.045 0.000 1.209 62 H CB 1.105 30.986 29.762 0.199 0.000 1.445 62 H HN 0.613 nan 8.280 nan 0.000 0.488 63 I N 4.719 124.885 120.570 -0.673 0.000 2.410 63 I HA 0.542 4.712 4.170 0.000 0.000 0.286 63 I C -0.669 174.921 176.117 -0.879 0.000 1.009 63 I CA -0.790 59.985 61.300 -0.874 0.000 1.111 63 I CB 1.576 39.245 38.000 -0.553 0.000 1.262 63 I HN 0.733 nan 8.210 nan 0.000 0.443 64 A N 6.782 128.996 122.820 -1.011 0.000 2.343 64 A HA 0.795 5.115 4.320 0.000 0.000 0.308 64 A C -1.168 176.037 177.584 -0.631 0.000 1.092 64 A CA -0.338 51.312 52.037 -0.645 0.000 0.751 64 A CB 0.597 19.289 19.000 -0.514 0.000 1.203 64 A HN 0.492 nan 8.150 nan 0.000 0.452 65 F N 1.371 121.157 119.950 -0.273 0.000 2.410 65 F HA 0.565 5.092 4.527 0.000 0.000 0.349 65 F C 0.956 176.666 175.800 -0.150 0.000 1.117 65 F CA -0.144 57.739 58.000 -0.195 0.000 1.104 65 F CB 1.659 40.536 39.000 -0.205 0.000 1.122 65 F HN 0.503 nan 8.300 nan 0.000 0.483 66 R N 3.837 124.341 120.500 0.007 0.000 2.407 66 R HA 0.298 4.638 4.340 0.000 0.000 0.298 66 R C 0.301 176.609 176.300 0.012 0.000 1.166 66 R CA -0.583 55.512 56.100 -0.008 0.000 1.006 66 R CB 1.077 31.350 30.300 -0.046 0.000 1.145 66 R HN 0.586 nan 8.270 nan 0.000 0.538 67 L N 2.539 123.771 121.223 0.015 0.000 1.970 67 L HA -0.299 4.041 4.340 0.000 0.000 0.212 67 L C 2.858 179.732 176.870 0.007 0.000 1.071 67 L CA 1.893 56.741 54.840 0.014 0.000 0.751 67 L CB -0.487 41.569 42.059 -0.005 0.000 0.889 67 L HN 0.613 nan 8.230 nan 0.000 0.432 68 Q N 0.175 119.974 119.800 -0.002 0.000 2.152 68 Q HA -0.256 4.084 4.340 0.000 0.000 0.206 68 Q C 1.467 177.465 176.000 -0.003 0.000 0.985 68 Q CA 2.083 57.884 55.803 -0.004 0.000 0.863 68 Q CB -0.691 28.043 28.738 -0.008 0.000 0.904 68 Q HN 0.637 nan 8.270 nan 0.000 0.422 69 E N 0.991 121.187 120.200 -0.007 0.000 2.479 69 E HA 0.023 4.373 4.350 0.000 0.000 0.193 69 E C -0.154 176.444 176.600 -0.003 0.000 1.049 69 E CA -0.241 56.154 56.400 -0.010 0.000 0.870 69 E CB -0.074 29.613 29.700 -0.022 0.000 0.944 69 E HN 0.344 nan 8.360 nan 0.000 0.492 70 N N 1.274 119.978 118.700 0.008 0.000 2.678 70 N HA -0.192 4.548 4.740 0.000 0.000 0.268 70 N C -1.406 174.115 175.510 0.019 0.000 1.010 70 N CA 0.508 53.571 53.050 0.023 0.000 0.784 70 N CB -0.841 37.661 38.487 0.024 0.000 0.905 70 N HN -0.039 nan 8.380 nan 0.000 0.552 71 V N 1.368 121.284 119.914 0.003 0.000 3.258 71 V HA 0.567 4.687 4.120 0.000 0.000 0.299 71 V C -0.028 176.014 176.094 -0.087 0.000 1.376 71 V CA -0.869 61.419 62.300 -0.021 0.000 1.063 71 V CB 2.271 34.076 31.823 -0.030 0.000 1.103 71 V HN 0.123 nan 8.190 nan 0.000 0.451 72 I N 1.290 121.779 120.570 -0.134 0.000 2.498 72 I HA 0.615 4.785 4.170 0.000 0.000 0.290 72 I C -0.987 174.940 176.117 -0.316 0.000 1.032 72 I CA -0.889 60.184 61.300 -0.379 0.000 1.073 72 I CB 2.057 39.806 38.000 -0.419 0.000 1.251 72 I HN 0.222 nan 8.210 nan 0.000 0.426 73 V N 6.042 125.638 119.914 -0.531 0.000 2.581 73 V HA 0.482 4.602 4.120 0.000 0.000 0.303 73 V C -0.812 174.894 176.094 -0.646 0.000 1.041 73 V CA -0.551 61.528 62.300 -0.368 0.000 0.907 73 V CB 1.763 33.407 31.823 -0.298 0.000 0.994 73 V HN 0.367 nan 8.190 nan 0.000 0.442 74 F N 3.597 123.431 119.950 -0.193 0.000 2.477 74 F HA 0.671 5.198 4.527 -0.000 0.000 0.335 74 F C 0.263 176.042 175.800 -0.036 0.000 1.130 74 F CA -0.406 57.467 58.000 -0.212 0.000 0.948 74 F CB 1.695 40.593 39.000 -0.170 0.000 1.154 74 F HN 0.473 nan 8.300 nan 0.000 0.439 75 N N 0.248 118.985 118.700 0.062 0.000 3.243 75 N HA 0.669 5.409 4.740 0.000 0.000 0.280 75 N C -1.547 174.208 175.510 0.408 0.000 1.545 75 N CA -0.543 52.654 53.050 0.244 0.000 0.854 75 N CB 2.274 40.730 38.487 -0.053 0.000 1.612 75 N HN 0.467 nan 8.380 nan 0.000 0.577 76 S N -0.717 115.343 115.700 0.600 0.000 2.656 76 S HA 0.832 5.302 4.470 0.000 0.000 0.273 76 S C -1.523 173.381 174.600 0.506 0.000 1.168 76 S CA -0.860 57.702 58.200 0.603 0.000 0.817 76 S CB 2.646 66.140 63.200 0.490 0.000 1.146 76 S HN 0.801 nan 8.310 nan 0.000 0.475 77 R N 0.227 120.872 120.500 0.242 0.000 3.329 77 R HA 0.318 4.658 4.340 0.000 0.000 0.251 77 R C -2.198 174.102 176.300 -0.001 0.000 1.023 77 R CA -0.830 55.265 56.100 -0.008 0.000 1.009 77 R CB 0.206 30.231 30.300 -0.458 0.000 1.250 77 R HN 0.485 nan 8.270 nan 0.000 0.518 78 Q N 2.111 121.904 119.800 -0.012 0.000 2.382 78 Q HA 0.408 4.748 4.340 0.000 0.000 0.229 78 Q C -2.343 173.634 176.000 -0.038 0.000 1.006 78 Q CA -1.635 54.173 55.803 0.008 0.000 0.916 78 Q CB 0.318 29.061 28.738 0.009 0.000 1.235 78 Q HN 0.421 nan 8.270 nan 0.000 0.512 79 P HA -0.071 nan 4.420 nan 0.000 0.266 79 P C -0.848 176.416 177.300 -0.059 0.000 1.195 79 P CA 0.023 63.112 63.100 -0.019 0.000 0.768 79 P CB 0.331 32.032 31.700 0.002 0.000 0.838 80 N N -0.680 117.969 118.700 -0.085 0.000 2.699 80 N HA -0.177 4.563 4.740 0.000 0.000 0.256 80 N C -0.345 175.109 175.510 -0.093 0.000 0.993 80 N CA 1.444 54.440 53.050 -0.089 0.000 0.759 80 N CB -1.277 37.178 38.487 -0.053 0.000 0.906 80 N HN 0.565 nan 8.380 nan 0.000 0.541 81 A N -0.318 122.419 122.820 -0.140 0.000 2.594 81 A HA 0.823 5.143 4.320 0.000 0.000 0.291 81 A C -2.480 174.993 177.584 -0.185 0.000 1.105 81 A CA -1.083 50.882 52.037 -0.119 0.000 0.694 81 A CB 1.919 20.868 19.000 -0.084 0.000 1.291 81 A HN 0.038 nan 8.150 nan 0.000 0.410 82 P HA 0.203 nan 4.420 nan 0.000 0.276 82 P C -0.723 176.530 177.300 -0.079 0.000 1.244 82 P CA -0.261 62.777 63.100 -0.103 0.000 0.801 82 P CB 0.479 32.170 31.700 -0.014 0.000 1.006 83 W N 0.836 122.097 121.300 -0.065 0.000 2.193 83 W HA 0.085 4.745 4.660 -0.000 0.000 0.338 83 W C 0.942 177.455 176.519 -0.010 0.000 1.310 83 W CA -0.537 56.770 57.345 -0.064 0.000 1.243 83 W CB 0.218 29.627 29.460 -0.085 0.000 1.165 83 W HN 0.211 nan 8.180 nan 0.000 0.566 84 L N 2.058 123.518 121.223 0.396 0.000 2.985 84 L HA 0.368 4.708 4.340 0.000 0.000 0.201 84 L C 0.134 177.120 176.870 0.194 0.000 1.291 84 L CA -1.221 53.764 54.840 0.240 0.000 1.141 84 L CB -0.791 41.404 42.059 0.226 0.000 2.131 84 L HN -0.031 nan 8.230 nan 0.000 0.538 85 V N 1.061 121.066 119.914 0.151 0.000 2.425 85 V HA -0.009 4.111 4.120 0.000 0.000 0.276 85 V C 0.202 176.379 176.094 0.138 0.000 1.017 85 V CA -0.137 62.229 62.300 0.109 0.000 1.062 85 V CB -0.488 31.377 31.823 0.070 0.000 0.997 85 V HN 0.693 nan 8.190 nan 0.000 0.476 86 E N 5.402 125.661 120.200 0.099 0.000 2.109 86 E HA 0.393 4.743 4.350 0.000 0.000 0.278 86 E C -0.528 176.140 176.600 0.113 0.000 0.954 86 E CA -0.895 55.568 56.400 0.105 0.000 0.779 86 E CB 1.140 30.834 29.700 -0.009 0.000 1.093 86 E HN 0.579 nan 8.360 nan 0.000 0.401 87 Q N 2.854 122.778 119.800 0.206 0.000 2.396 87 Q HA 0.375 4.715 4.340 0.000 0.000 0.221 87 Q C 0.057 176.174 176.000 0.194 0.000 1.025 87 Q CA -0.124 55.783 55.803 0.173 0.000 0.946 87 Q CB 1.120 29.979 28.738 0.202 0.000 1.224 87 Q HN 0.741 nan 8.270 nan 0.000 0.539 88 R N -1.649 118.938 120.500 0.145 0.000 2.634 88 R HA 0.612 4.952 4.340 0.000 0.000 0.263 88 R C -1.506 174.856 176.300 0.103 0.000 1.060 88 R CA -0.728 55.462 56.100 0.149 0.000 0.898 88 R CB 0.481 30.815 30.300 0.056 0.000 1.253 88 R HN 0.261 nan 8.270 nan 0.000 0.461 89 V N 1.690 121.684 119.914 0.132 0.000 2.448 89 V HA 0.335 4.455 4.120 0.000 0.000 0.295 89 V C 0.015 176.137 176.094 0.047 0.000 1.025 89 V CA -0.631 61.715 62.300 0.077 0.000 0.859 89 V CB 2.105 33.993 31.823 0.109 0.000 0.988 89 V HN 0.874 nan 8.190 nan 0.000 0.431 90 S N 4.656 120.373 115.700 0.030 0.000 2.584 90 S HA 0.348 4.819 4.470 0.000 0.000 0.273 90 S C 0.293 174.913 174.600 0.034 0.000 1.311 90 S CA -0.348 57.867 58.200 0.025 0.000 1.034 90 S CB 0.335 63.545 63.200 0.018 0.000 0.939 90 S HN 0.884 nan 8.310 nan 0.000 0.513 91 N N 0.866 119.590 118.700 0.040 0.000 2.385 91 N HA -0.132 4.608 4.740 0.000 0.000 0.290 91 N C 0.555 176.117 175.510 0.086 0.000 1.440 91 N CA 0.127 53.211 53.050 0.056 0.000 0.633 91 N CB -0.438 38.078 38.487 0.047 0.000 0.927 91 N HN 0.387 nan 8.380 nan 0.000 0.496 92 V N 3.396 123.385 119.914 0.125 0.000 2.223 92 V HA -0.256 3.864 4.120 0.000 0.000 0.244 92 V C 2.510 178.776 176.094 0.287 0.000 1.045 92 V CA 2.629 65.067 62.300 0.229 0.000 1.000 92 V CB -0.965 31.023 31.823 0.275 0.000 0.635 92 V HN 0.833 nan 8.190 nan 0.000 0.445 93 A N 0.180 123.147 122.820 0.246 0.000 1.971 93 A HA -0.359 3.961 4.320 0.000 0.000 0.222 93 A C 2.028 179.732 177.584 0.199 0.000 1.182 93 A CA 2.610 54.794 52.037 0.244 0.000 0.649 93 A CB -1.144 17.940 19.000 0.140 0.000 0.818 93 A HN 0.740 nan 8.150 nan 0.000 0.458 94 N N -0.801 117.973 118.700 0.124 0.000 2.223 94 N HA -0.159 4.581 4.740 0.000 0.000 0.185 94 N C 1.522 177.060 175.510 0.047 0.000 1.016 94 N CA 1.122 54.218 53.050 0.078 0.000 0.863 94 N CB -0.085 38.433 38.487 0.051 0.000 0.983 94 N HN 0.529 nan 8.380 nan 0.000 0.429 95 Q N -0.193 119.608 119.800 0.002 0.000 2.311 95 Q HA 0.004 4.344 4.340 0.000 0.000 0.203 95 Q C 0.749 176.605 176.000 -0.239 0.000 0.954 95 Q CA 0.829 56.545 55.803 -0.145 0.000 0.885 95 Q CB -0.130 28.457 28.738 -0.252 0.000 0.963 95 Q HN 0.428 nan 8.270 nan 0.000 0.471 96 F N 0.298 120.307 119.950 0.099 0.000 2.693 96 F HA 0.255 4.782 4.527 -0.000 0.000 0.303 96 F C 0.775 176.615 175.800 0.066 0.000 1.097 96 F CA -0.593 57.460 58.000 0.088 0.000 1.330 96 F CB 0.144 39.194 39.000 0.085 0.000 1.067 96 F HN -0.109 nan 8.300 nan 0.000 0.565 97 I N 0.927 121.600 120.570 0.171 0.000 2.662 97 I HA 0.168 4.338 4.170 0.000 0.000 0.285 97 I C 1.233 177.414 176.117 0.106 0.000 1.161 97 I CA 0.687 62.061 61.300 0.123 0.000 1.415 97 I CB -0.243 37.806 38.000 0.082 0.000 1.385 97 I HN 0.436 nan 8.210 nan 0.000 0.552 98 G N 3.487 112.347 108.800 0.101 0.000 2.141 98 G HA2 -0.204 3.756 3.960 0.000 0.000 0.195 98 G HA3 -0.204 3.756 3.960 0.000 0.000 0.195 98 G C 0.405 175.368 174.900 0.105 0.000 1.012 98 G CA 0.217 45.369 45.100 0.086 0.000 0.696 98 G HN 0.588 nan 8.290 nan 0.000 0.508 99 S N -0.778 114.998 115.700 0.128 0.000 2.500 99 S HA 0.548 5.018 4.470 0.000 0.000 0.174 99 S C 1.704 176.355 174.600 0.086 0.000 0.857 99 S CA 1.437 59.719 58.200 0.137 0.000 0.905 99 S CB -0.020 63.294 63.200 0.190 0.000 0.819 99 S HN 2.245 nan 8.310 nan 0.000 0.557 100 G N 0.205 109.045 108.800 0.067 0.000 2.742 100 G HA2 0.261 4.221 3.960 0.000 0.000 0.257 100 G HA3 0.261 4.221 3.960 0.000 0.000 0.257 100 G C 0.804 175.721 174.900 0.029 0.000 1.143 100 G CA 0.274 45.400 45.100 0.043 0.000 1.064 100 G HN 1.490 nan 8.290 nan 0.000 0.529 101 G N -0.567 108.243 108.800 0.016 0.000 2.184 101 G HA2 -0.031 3.929 3.960 0.000 0.000 0.264 101 G HA3 -0.031 3.929 3.960 0.000 0.000 0.264 101 G C 0.320 175.221 174.900 0.001 0.000 0.975 101 G CA 1.531 46.632 45.100 0.003 0.000 0.642 101 G HN 2.185 nan 8.290 nan 0.000 0.536 102 K N -1.648 118.759 120.400 0.013 0.000 2.568 102 K HA 0.843 5.163 4.320 0.000 0.000 0.273 102 K C -0.737 175.887 176.600 0.040 0.000 0.951 102 K CA -0.512 55.781 56.287 0.009 0.000 0.854 102 K CB 1.601 34.117 32.500 0.026 0.000 1.424 102 K HN 1.402 nan 8.250 nan 0.000 0.427 103 A N 2.266 125.084 122.820 -0.003 0.000 2.566 103 A HA 0.837 5.157 4.320 0.000 0.000 0.292 103 A C -1.279 176.278 177.584 -0.045 0.000 1.112 103 A CA -1.115 50.966 52.037 0.074 0.000 0.707 103 A CB 1.760 20.891 19.000 0.219 0.000 1.302 103 A HN 0.909 nan 8.150 nan 0.000 0.409 104 M N 0.283 119.883 119.600 -0.001 0.000 2.371 104 M HA 0.747 5.227 4.480 0.000 0.000 0.287 104 M C -1.968 174.289 176.300 -0.072 0.000 1.149 104 M CA -0.668 54.524 55.300 -0.179 0.000 0.929 104 M CB 1.811 34.226 32.600 -0.308 0.000 1.683 104 M HN 0.299 nan 8.290 nan 0.000 0.470 105 V N 1.917 121.792 119.914 -0.065 0.000 2.513 105 V HA 0.734 4.854 4.120 0.000 0.000 0.299 105 V C -0.250 175.835 176.094 -0.015 0.000 1.035 105 V CA -0.281 62.074 62.300 0.092 0.000 0.889 105 V CB 2.071 34.073 31.823 0.299 0.000 0.988 105 V HN 1.010 nan 8.190 nan 0.000 0.440 106 T N 3.455 117.998 114.554 -0.017 0.000 2.861 106 T HA 0.616 4.966 4.350 0.000 0.000 0.287 106 T C -0.730 173.904 174.700 -0.110 0.000 1.003 106 T CA -0.440 61.556 62.100 -0.173 0.000 0.977 106 T CB 1.845 70.559 68.868 -0.256 0.000 0.996 106 T HN 0.347 nan 8.240 nan 0.000 0.448 107 V N 3.866 123.648 119.914 -0.221 0.000 2.444 107 V HA 0.507 4.627 4.120 0.000 0.000 0.294 107 V C -1.002 174.972 176.094 -0.200 0.000 1.022 107 V CA -0.833 61.416 62.300 -0.085 0.000 0.850 107 V CB 0.852 32.649 31.823 -0.043 0.000 0.992 107 V HN 0.801 nan 8.190 nan 0.000 0.426 108 F N 2.569 122.498 119.950 -0.035 0.000 2.408 108 F HA 0.410 4.937 4.527 -0.000 0.000 0.344 108 F C 0.541 176.211 175.800 -0.217 0.000 1.112 108 F CA -0.495 57.390 58.000 -0.193 0.000 1.096 108 F CB 1.293 40.051 39.000 -0.404 0.000 1.129 108 F HN 0.407 nan 8.300 nan 0.000 0.486 109 D N 2.900 123.330 120.400 0.049 0.000 2.479 109 D HA 0.062 4.702 4.640 0.000 0.000 0.218 109 D C 0.288 176.563 176.300 -0.042 0.000 1.131 109 D CA -0.182 53.851 54.000 0.054 0.000 0.916 109 D CB -0.026 40.867 40.800 0.155 0.000 1.022 109 D HN 0.437 nan 8.370 nan 0.000 0.515 110 H N 3.024 122.135 119.070 0.068 0.000 2.842 110 H HA 0.203 4.759 4.556 0.000 0.000 0.312 110 H C 1.810 177.116 175.328 -0.036 0.000 1.137 110 H CA 0.474 56.536 56.048 0.025 0.000 1.176 110 H CB -0.169 29.605 29.762 0.021 0.000 1.361 110 H HN 0.709 nan 8.280 nan 0.000 0.557 111 G N 2.087 110.897 108.800 0.016 0.000 5.260 111 G HA2 -0.442 3.518 3.960 0.000 0.000 0.276 111 G HA3 -0.442 3.518 3.960 0.000 0.000 0.276 111 G C 1.183 176.037 174.900 -0.076 0.000 1.357 111 G CA 0.790 45.875 45.100 -0.025 0.000 1.008 111 G HN 0.574 nan 8.290 nan 0.000 0.777 112 D N 1.371 121.749 120.400 -0.036 0.000 2.349 112 D HA 0.259 4.899 4.640 0.000 0.000 0.214 112 D C 0.816 177.083 176.300 -0.054 0.000 1.063 112 D CA 0.689 54.660 54.000 -0.047 0.000 0.847 112 D CB 0.380 41.167 40.800 -0.022 0.000 0.933 112 D HN 0.601 nan 8.370 nan 0.000 0.513 113 K N -0.873 119.494 120.400 -0.055 0.000 2.548 113 K HA 0.390 4.710 4.320 0.000 0.000 0.282 113 K C -1.802 174.787 176.600 -0.019 0.000 1.006 113 K CA -0.775 55.519 56.287 0.012 0.000 0.892 113 K CB 1.884 34.454 32.500 0.117 0.000 1.499 113 K HN -0.187 nan 8.250 nan 0.000 0.433 114 Y N 1.350 121.799 120.300 0.248 0.000 2.338 114 Y HA 0.243 4.793 4.550 -0.000 0.000 0.333 114 Y C -0.395 175.628 175.900 0.205 0.000 0.968 114 Y CA -0.632 57.584 58.100 0.192 0.000 1.123 114 Y CB 2.141 40.734 38.460 0.222 0.000 1.165 114 Y HN 0.401 nan 8.280 nan 0.000 0.452 115 Q N 3.184 123.184 119.800 0.333 0.000 2.303 115 Q HA 0.640 4.980 4.340 0.000 0.000 0.257 115 Q C -1.655 174.533 176.000 0.314 0.000 0.941 115 Q CA -0.605 55.390 55.803 0.321 0.000 0.931 115 Q CB 1.132 30.103 28.738 0.389 0.000 1.215 115 Q HN 0.557 nan 8.270 nan 0.000 0.437 116 V N 4.966 125.012 119.914 0.221 0.000 2.398 116 V HA 0.403 4.523 4.120 0.000 0.000 0.286 116 V C -0.452 175.757 176.094 0.192 0.000 1.026 116 V CA -0.608 61.822 62.300 0.216 0.000 0.868 116 V CB 1.643 33.623 31.823 0.262 0.000 0.982 116 V HN 0.606 nan 8.190 nan 0.000 0.443 117 V N 5.931 125.966 119.914 0.201 0.000 2.540 117 V HA 0.499 4.619 4.120 0.000 0.000 0.302 117 V C -0.370 175.788 176.094 0.108 0.000 1.035 117 V CA -0.615 61.781 62.300 0.160 0.000 0.873 117 V CB 2.053 34.013 31.823 0.228 0.000 0.992 117 V HN 0.579 nan 8.190 nan 0.000 0.428 118 I N 4.720 125.323 120.570 0.056 0.000 2.307 118 I HA 0.416 4.586 4.170 0.000 0.000 0.287 118 I C 0.799 176.920 176.117 0.006 0.000 1.054 118 I CA 0.221 61.519 61.300 -0.003 0.000 1.218 118 I CB -0.427 37.461 38.000 -0.186 0.000 1.398 118 I HN 0.934 nan 8.210 nan 0.000 0.475 119 N N 4.573 123.298 118.700 0.042 0.000 2.805 119 N HA -0.278 4.462 4.740 0.000 0.000 0.199 119 N C 0.531 176.077 175.510 0.060 0.000 0.547 119 N CA 1.786 54.871 53.050 0.058 0.000 1.738 119 N CB -0.495 38.037 38.487 0.076 0.000 1.508 119 N HN 0.702 nan 8.380 nan 0.000 0.380 120 E N 0.946 121.180 120.200 0.056 0.000 2.562 120 E HA 0.161 4.511 4.350 0.000 0.000 0.214 120 E C -0.365 176.265 176.600 0.049 0.000 0.979 120 E CA -0.045 56.391 56.400 0.059 0.000 1.002 120 E CB 0.817 30.548 29.700 0.052 0.000 1.048 120 E HN 0.191 nan 8.360 nan 0.000 0.488 121 K N 1.985 122.407 120.400 0.036 0.000 2.234 121 K HA 0.203 4.523 4.320 0.000 0.000 0.277 121 K C -0.675 175.944 176.600 0.032 0.000 1.038 121 K CA -0.096 56.205 56.287 0.023 0.000 0.888 121 K CB 1.153 33.655 32.500 0.003 0.000 1.091 121 K HN -0.202 nan 8.250 nan 0.000 0.467 122 T N 3.092 117.666 114.554 0.033 0.000 2.814 122 T HA 0.053 4.403 4.350 0.000 0.000 0.297 122 T C 1.264 175.971 174.700 0.013 0.000 0.956 122 T CA -0.485 61.640 62.100 0.042 0.000 1.123 122 T CB 1.022 69.907 68.868 0.029 0.000 0.902 122 T HN 0.551 nan 8.240 nan 0.000 0.528 123 V N 2.453 122.373 119.914 0.010 0.000 3.085 123 V HA 0.572 4.692 4.120 0.000 0.000 0.245 123 V C 0.545 176.572 176.094 -0.111 0.000 1.114 123 V CA 0.325 62.609 62.300 -0.027 0.000 1.108 123 V CB -0.157 31.678 31.823 0.020 0.000 0.798 123 V HN 0.766 nan 8.190 nan 0.000 0.471 124 I N -0.582 119.902 120.570 -0.143 0.000 2.882 124 I HA 0.394 4.564 4.170 0.000 0.000 0.298 124 I C -1.235 174.836 176.117 -0.077 0.000 1.462 124 I CA -0.426 60.749 61.300 -0.208 0.000 1.000 124 I CB 2.293 39.955 38.000 -0.563 0.000 1.340 124 I HN -0.100 nan 8.210 nan 0.000 0.462 125 Q N 4.915 124.697 119.800 -0.030 0.000 2.341 125 Q HA 0.154 4.494 4.340 0.000 0.000 0.325 125 Q C -1.004 175.057 176.000 0.102 0.000 0.920 125 Q CA -0.493 55.346 55.803 0.060 0.000 1.065 125 Q CB 0.057 28.811 28.738 0.027 0.000 1.218 125 Q HN 0.556 nan 8.270 nan 0.000 0.434 126 Y N 1.334 121.613 120.300 -0.035 0.000 3.121 126 Y HA -0.254 4.296 4.550 -0.000 0.000 0.357 126 Y C 0.029 175.985 175.900 0.092 0.000 1.250 126 Y CA 1.137 59.252 58.100 0.025 0.000 1.594 126 Y CB 0.480 38.998 38.460 0.097 0.000 1.145 126 Y HN -0.019 nan 8.280 nan 0.000 0.604 127 T N 7.854 122.161 114.554 -0.412 0.000 2.744 127 T HA 0.237 4.587 4.350 0.000 0.000 0.291 127 T C -0.397 174.112 174.700 -0.319 0.000 0.957 127 T CA -0.992 60.952 62.100 -0.260 0.000 1.002 127 T CB 0.460 69.195 68.868 -0.221 0.000 0.919 127 T HN 0.427 nan 8.240 nan 0.000 0.468 128 K N 3.486 123.873 120.400 -0.022 0.000 2.430 128 K HA -0.009 4.311 4.320 0.000 0.000 0.280 128 K C 1.323 177.968 176.600 0.075 0.000 1.063 128 K CA 0.132 56.497 56.287 0.129 0.000 1.071 128 K CB 0.525 33.047 32.500 0.037 0.000 0.899 128 K HN 0.664 nan 8.250 nan 0.000 0.473 129 Q N 1.893 121.790 119.800 0.162 0.000 2.269 129 Q HA 0.074 4.415 4.340 0.000 0.000 0.201 129 Q C 0.480 176.564 176.000 0.140 0.000 0.946 129 Q CA 0.798 56.674 55.803 0.122 0.000 0.877 129 Q CB 0.300 29.143 28.738 0.174 0.000 0.963 129 Q HN 0.554 nan 8.270 nan 0.000 0.472 130 I N 0.219 120.906 120.570 0.195 0.000 2.608 130 I HA 0.256 4.426 4.170 0.000 0.000 0.295 130 I C -0.488 175.723 176.117 0.156 0.000 1.049 130 I CA -0.622 60.774 61.300 0.161 0.000 1.063 130 I CB 2.415 40.524 38.000 0.182 0.000 1.248 130 I HN -0.147 nan 8.210 nan 0.000 0.424 131 S N 2.104 117.866 115.700 0.103 0.000 2.664 131 S HA 0.979 5.449 4.470 0.000 0.000 0.304 131 S C 0.005 174.655 174.600 0.083 0.000 1.099 131 S CA -0.380 57.866 58.200 0.078 0.000 1.003 131 S CB 2.151 65.374 63.200 0.038 0.000 1.092 131 S HN 1.069 nan 8.310 nan 0.000 0.525 132 G N 0.571 109.414 108.800 0.073 0.000 2.357 132 G HA2 0.307 4.267 3.960 0.000 0.000 0.289 132 G HA3 0.307 4.267 3.960 0.000 0.000 0.289 132 G C -0.927 174.025 174.900 0.086 0.000 1.302 132 G CA -0.340 44.803 45.100 0.072 0.000 0.936 132 G HN 0.931 nan 8.290 nan 0.000 0.513 133 T N -1.592 113.006 114.554 0.073 0.000 2.867 133 T HA 0.651 5.001 4.350 0.000 0.000 0.282 133 T C 0.125 174.869 174.700 0.074 0.000 1.000 133 T CA -0.210 61.935 62.100 0.074 0.000 1.042 133 T CB 1.702 70.600 68.868 0.050 0.000 0.973 133 T HN 0.687 nan 8.240 nan 0.000 0.465 134 T N 2.715 117.317 114.554 0.081 0.000 2.761 134 T HA 0.327 4.677 4.350 0.000 0.000 0.296 134 T C 1.321 176.025 174.700 0.006 0.000 0.934 134 T CA -0.435 61.692 62.100 0.046 0.000 1.091 134 T CB 0.707 69.602 68.868 0.044 0.000 0.896 134 T HN 0.855 nan 8.240 nan 0.000 0.515 135 S N 1.274 116.966 115.700 -0.014 0.000 2.526 135 S HA 0.306 4.776 4.470 0.000 0.000 0.220 135 S C 0.652 175.215 174.600 -0.061 0.000 1.017 135 S CA -0.402 57.782 58.200 -0.027 0.000 0.930 135 S CB 0.246 63.438 63.200 -0.013 0.000 0.856 135 S HN 0.722 nan 8.310 nan 0.000 0.497 136 S N 0.604 116.259 115.700 -0.076 0.000 2.565 136 S HA 0.769 5.239 4.470 0.000 0.000 0.269 136 S C -1.452 173.092 174.600 -0.092 0.000 1.153 136 S CA -1.112 57.028 58.200 -0.101 0.000 0.835 136 S CB 1.120 64.271 63.200 -0.082 0.000 1.122 136 S HN 0.311 nan 8.310 nan 0.000 0.462 137 L N 1.410 122.583 121.223 -0.083 0.000 2.388 137 L HA 0.882 5.222 4.340 0.000 0.000 0.264 137 L C -0.478 176.398 176.870 0.010 0.000 0.998 137 L CA -0.894 53.939 54.840 -0.011 0.000 0.817 137 L CB 2.464 44.568 42.059 0.075 0.000 1.338 137 L HN 0.970 nan 8.230 nan 0.000 0.414 138 S N 0.102 115.820 115.700 0.031 0.000 2.548 138 S HA 0.649 5.119 4.470 0.000 0.000 0.286 138 S C -1.455 173.219 174.600 0.124 0.000 1.098 138 S CA -0.695 57.543 58.200 0.065 0.000 0.930 138 S CB 2.116 65.340 63.200 0.039 0.000 1.070 138 S HN 0.541 nan 8.310 nan 0.000 0.480 139 Y N 2.271 122.563 120.300 -0.014 0.000 2.447 139 Y HA 0.503 5.053 4.550 0.000 0.000 0.325 139 Y C -1.053 174.853 175.900 0.011 0.000 0.976 139 Y CA -1.570 56.513 58.100 -0.028 0.000 1.280 139 Y CB 0.392 38.839 38.460 -0.021 0.000 1.104 139 Y HN 0.897 nan 8.280 nan 0.000 0.486 140 N N 3.273 121.969 118.700 -0.006 0.000 2.417 140 N HA 0.709 5.449 4.740 0.000 0.000 0.300 140 N C -1.072 174.316 175.510 -0.203 0.000 1.102 140 N CA -0.640 52.339 53.050 -0.119 0.000 0.886 140 N CB 1.585 40.095 38.487 0.039 0.000 1.203 140 N HN 0.442 nan 8.380 nan 0.000 0.496 141 S N -0.276 115.285 115.700 -0.233 0.000 2.618 141 S HA 0.418 4.888 4.470 0.000 0.000 0.277 141 S C -0.853 173.687 174.600 -0.100 0.000 1.138 141 S CA -0.702 57.389 58.200 -0.182 0.000 0.844 141 S CB 2.079 65.110 63.200 -0.281 0.000 1.127 141 S HN 0.354 nan 8.310 nan 0.000 0.474 142 T N 2.229 116.742 114.554 -0.068 0.000 2.767 142 T HA 0.246 4.596 4.350 0.000 0.000 0.288 142 T C -0.062 174.607 174.700 -0.051 0.000 0.963 142 T CA -0.373 61.700 62.100 -0.046 0.000 1.019 142 T CB 0.663 69.513 68.868 -0.031 0.000 0.923 142 T HN 0.646 nan 8.240 nan 0.000 0.468 143 E N 2.441 122.614 120.200 -0.045 0.000 3.379 143 E HA -0.170 4.180 4.350 0.000 0.000 0.257 143 E C 1.314 177.894 176.600 -0.034 0.000 0.882 143 E CA 0.995 57.371 56.400 -0.040 0.000 0.962 143 E CB -0.368 29.315 29.700 -0.029 0.000 0.900 143 E HN 1.052 nan 8.360 nan 0.000 0.560 144 G N 3.654 112.434 108.800 -0.034 0.000 2.200 144 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 0.641 175.525 174.900 -0.027 0.000 0.986 144 G CA 1.144 46.229 45.100 -0.026 0.000 0.677 144 G HN 0.852 nan 8.290 nan 0.000 0.532 145 T N -2.920 111.613 114.554 -0.035 0.000 3.331 145 T HA 0.628 4.978 4.350 0.000 0.000 0.282 145 T C 0.400 175.068 174.700 -0.053 0.000 1.010 145 T CA 0.707 62.784 62.100 -0.039 0.000 0.928 145 T CB 0.898 69.745 68.868 -0.035 0.000 1.154 145 T HN 0.638 nan 8.240 nan 0.000 0.516 146 S N 1.330 117.002 115.700 -0.048 0.000 2.565 146 S HA 0.422 4.892 4.470 0.000 0.000 0.274 146 S C 1.487 176.028 174.600 -0.098 0.000 1.309 146 S CA -0.888 57.278 58.200 -0.057 0.000 1.043 146 S CB 0.103 63.316 63.200 0.021 0.000 0.939 146 S HN 0.571 nan 8.310 nan 0.000 0.504 147 I N 1.115 121.533 120.570 -0.253 0.000 3.251 147 I HA 0.283 4.454 4.170 0.000 0.000 0.277 147 I C -0.550 175.444 176.117 -0.206 0.000 1.268 147 I CA 0.283 61.370 61.300 -0.355 0.000 1.449 147 I CB -0.083 37.531 38.000 -0.643 0.000 1.083 147 I HN 0.258 nan 8.210 nan 0.000 0.464 148 F N 1.780 121.648 119.950 -0.136 0.000 2.557 148 F HA 0.495 5.022 4.527 0.000 0.000 0.336 148 F C 1.101 176.897 175.800 -0.007 0.000 1.058 148 F CA -2.130 55.795 58.000 -0.126 0.000 0.988 148 F CB 1.126 39.996 39.000 -0.216 0.000 1.275 148 F HN -0.052 nan 8.300 nan 0.000 0.488 149 S N -1.063 114.744 115.700 0.177 0.000 2.572 149 S HA 0.051 4.521 4.470 0.000 0.000 0.267 149 S C 1.216 175.944 174.600 0.213 0.000 1.361 149 S CA 0.100 58.374 58.200 0.122 0.000 1.009 149 S CB 0.274 63.503 63.200 0.048 0.000 0.888 149 S HN 0.773 nan 8.310 nan 0.000 0.553 150 T N -1.819 112.830 114.554 0.159 0.000 2.881 150 T HA 0.005 4.355 4.350 0.000 0.000 0.270 150 T C 0.548 175.399 174.700 0.253 0.000 1.068 150 T CA 0.670 62.878 62.100 0.180 0.000 1.131 150 T CB -0.503 68.417 68.868 0.087 0.000 0.871 150 T HN 0.449 nan 8.240 nan 0.000 0.479 151 V N 1.622 121.642 119.914 0.178 0.000 2.448 151 V HA 0.572 4.692 4.120 0.000 0.000 0.295 151 V C -0.428 175.710 176.094 0.074 0.000 1.025 151 V CA -1.026 61.367 62.300 0.154 0.000 0.859 151 V CB 1.954 33.831 31.823 0.090 0.000 0.988 151 V HN 0.177 nan 8.190 nan 0.000 0.431 152 V N 4.240 124.169 119.914 0.025 0.000 2.459 152 V HA 0.407 4.527 4.120 0.000 0.000 0.295 152 V C 0.118 176.236 176.094 0.041 0.000 1.029 152 V CA -0.630 61.609 62.300 -0.101 0.000 0.874 152 V CB 1.944 33.514 31.823 -0.421 0.000 0.985 152 V HN 0.878 nan 8.190 nan 0.000 0.438 153 E N 2.848 123.103 120.200 0.092 0.000 2.283 153 E HA 0.642 4.992 4.350 0.000 0.000 0.278 153 E C -0.417 176.333 176.600 0.250 0.000 1.027 153 E CA -0.333 56.164 56.400 0.163 0.000 0.843 153 E CB 1.868 31.645 29.700 0.127 0.000 1.062 153 E HN 0.761 nan 8.360 nan 0.000 0.401 154 A N 2.934 125.882 122.820 0.212 0.000 2.343 154 A HA 0.495 4.815 4.320 0.000 0.000 0.308 154 A C -0.891 176.764 177.584 0.118 0.000 1.092 154 A CA -0.607 51.499 52.037 0.114 0.000 0.751 154 A CB 1.182 20.240 19.000 0.097 0.000 1.203 154 A HN 0.355 nan 8.150 nan 0.000 0.452 155 V N 2.771 122.684 119.914 -0.002 0.000 2.448 155 V HA 0.643 4.763 4.120 0.000 0.000 0.295 155 V C 0.328 176.238 176.094 -0.307 0.000 1.025 155 V CA -0.149 62.076 62.300 -0.124 0.000 0.859 155 V CB 1.875 33.649 31.823 -0.082 0.000 0.988 155 V HN 1.066 nan 8.190 nan 0.000 0.431 156 T N 1.715 116.100 114.554 -0.283 0.000 2.855 156 T HA 0.725 5.075 4.350 0.000 0.000 0.281 156 T C -1.109 173.346 174.700 -0.408 0.000 1.007 156 T CA -0.566 61.382 62.100 -0.253 0.000 1.009 156 T CB 1.287 70.132 68.868 -0.038 0.000 0.983 156 T HN 0.348 nan 8.240 nan 0.000 0.455 157 Y N 1.687 121.974 120.300 -0.022 0.000 2.376 157 Y HA 0.536 5.086 4.550 0.000 0.000 0.326 157 Y C 0.854 176.758 175.900 0.005 0.000 0.970 157 Y CA -0.769 57.328 58.100 -0.005 0.000 1.248 157 Y CB 1.653 40.105 38.460 -0.013 0.000 1.117 157 Y HN 1.035 nan 8.280 nan 0.000 0.476 158 T N -1.564 113.066 114.554 0.128 0.000 2.916 158 T HA 0.682 5.032 4.350 0.000 0.000 0.292 158 T C 0.680 175.430 174.700 0.085 0.000 1.055 158 T CA -0.515 61.641 62.100 0.094 0.000 1.009 158 T CB 1.803 70.709 68.868 0.063 0.000 1.118 158 T HN 1.096 nan 8.240 nan 0.000 0.497 159 G N 0.389 109.232 108.800 0.071 0.000 2.132 159 G HA2 -0.202 3.758 3.960 0.000 0.000 0.228 159 G HA3 -0.202 3.758 3.960 0.000 0.000 0.228 159 G C 0.407 175.344 174.900 0.062 0.000 1.000 159 G CA 0.298 45.434 45.100 0.059 0.000 0.693 159 G HN 0.781 nan 8.290 nan 0.000 0.515 160 L N 0.302 121.569 121.223 0.073 0.000 1.947 160 L HA 0.407 4.748 4.340 0.000 0.000 0.211 160 L C 2.530 179.434 176.870 0.057 0.000 1.098 160 L CA 1.305 56.187 54.840 0.069 0.000 0.767 160 L CB -1.075 41.034 42.059 0.085 0.000 0.891 160 L HN 0.471 nan 8.230 nan 0.000 0.436 161 A N 0.000 122.856 122.820 0.060 0.000 2.254 161 A HA 0.000 4.320 4.320 0.000 0.000 0.244 161 A CA 0.000 52.067 52.037 0.050 0.000 0.836 161 A CB 0.000 19.033 19.000 0.054 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486