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 2b7x_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG YTXXXXXXXX XXXSLNAAKS DATA SEQUENCE ELDKAIGRNT NGVITKDEAE KLFNQDVDAA VRGILRNAKL KPVYDSLDAV DATA SEQUENCE RRAALINMVF QMGETGVAGF TNSLRMLQQK RWDEAAVNLA KSRWYNQTPN DATA SEQUENCE RAKRVITTFR TGTWDAYK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.754 176.300 -0.910 0.000 1.140 1 M CA 0.000 54.746 55.300 -0.923 0.000 0.988 1 M CB 0.000 31.733 32.600 -1.446 0.000 1.302 2 N N 1.299 119.619 118.700 -0.633 0.000 3.116 2 N HA 0.332 5.072 4.740 0.000 0.000 0.244 2 N C -0.208 175.286 175.510 -0.027 0.000 1.485 2 N CA -0.359 52.599 53.050 -0.152 0.000 0.884 2 N CB 0.034 38.510 38.487 -0.018 0.000 1.415 2 N HN 0.699 nan 8.380 nan 0.000 0.524 3 I N 0.006 120.637 120.570 0.101 0.000 2.163 3 I HA -0.029 4.141 4.170 0.000 0.000 0.243 3 I C 1.308 177.348 176.117 -0.128 0.000 1.085 3 I CA 1.560 62.838 61.300 -0.036 0.000 1.347 3 I CB -0.441 37.486 38.000 -0.122 0.000 1.044 3 I HN 0.531 nan 8.210 nan 0.000 0.408 4 F N 1.099 120.981 119.950 -0.113 0.000 2.084 4 F HA -0.143 4.384 4.527 -0.000 0.000 0.296 4 F C 2.557 178.356 175.800 -0.002 0.000 1.111 4 F CA 1.969 59.897 58.000 -0.120 0.000 1.224 4 F CB -0.947 37.930 39.000 -0.204 0.000 0.991 4 F HN 0.087 nan 8.300 nan 0.000 0.471 5 E N -0.051 120.227 120.200 0.130 0.000 2.097 5 E HA -0.316 4.034 4.350 0.000 0.000 0.196 5 E C 2.190 178.788 176.600 -0.004 0.000 1.000 5 E CA 1.617 58.041 56.400 0.040 0.000 0.804 5 E CB -0.351 29.312 29.700 -0.063 0.000 0.740 5 E HN 0.419 nan 8.360 nan 0.000 0.454 6 M N 0.600 120.131 119.600 -0.115 0.000 2.073 6 M HA -0.245 4.235 4.480 0.000 0.000 0.258 6 M C 2.031 178.282 176.300 -0.083 0.000 1.070 6 M CA 1.684 56.830 55.300 -0.256 0.000 1.103 6 M CB -0.041 32.361 32.600 -0.329 0.000 1.321 6 M HN 0.116 nan 8.290 nan 0.000 0.405 7 L N -0.609 120.580 121.223 -0.057 0.000 2.217 7 L HA -0.154 4.186 4.340 0.000 0.000 0.211 7 L C 2.547 179.393 176.870 -0.039 0.000 1.107 7 L CA 0.571 55.377 54.840 -0.057 0.000 0.783 7 L CB -0.623 41.309 42.059 -0.211 0.000 0.919 7 L HN 0.335 nan 8.230 nan 0.000 0.442 8 R N 1.226 121.754 120.500 0.047 0.000 2.122 8 R HA -0.231 4.109 4.340 0.000 0.000 0.236 8 R C 2.121 178.430 176.300 0.016 0.000 1.129 8 R CA 2.048 58.161 56.100 0.021 0.000 0.925 8 R CB -0.723 29.637 30.300 0.101 0.000 0.850 8 R HN 0.083 nan 8.270 nan 0.000 0.431 9 I N 1.308 121.930 120.570 0.087 0.000 2.074 9 I HA -0.343 3.827 4.170 0.000 0.000 0.238 9 I C 1.706 177.866 176.117 0.073 0.000 1.037 9 I CA 2.167 63.531 61.300 0.105 0.000 1.301 9 I CB -1.398 36.739 38.000 0.229 0.000 1.016 9 I HN 0.309 nan 8.210 nan 0.000 0.400 10 D N 0.369 120.839 120.400 0.117 0.000 2.178 10 D HA -0.124 4.516 4.640 0.000 0.000 0.202 10 D C 2.003 178.337 176.300 0.057 0.000 0.974 10 D CA 0.823 54.883 54.000 0.099 0.000 0.841 10 D CB -0.209 40.691 40.800 0.168 0.000 0.953 10 D HN 0.428 nan 8.370 nan 0.000 0.478 11 E N 0.312 120.526 120.200 0.023 0.000 2.474 11 E HA 0.226 4.576 4.350 0.000 0.000 0.194 11 E C 1.245 177.815 176.600 -0.050 0.000 1.041 11 E CA 0.293 56.694 56.400 0.003 0.000 0.874 11 E CB 0.393 30.104 29.700 0.018 0.000 0.914 11 E HN 0.193 nan 8.360 nan 0.000 0.498 12 G N 1.713 110.481 108.800 -0.054 0.000 2.915 12 G HA2 -0.238 3.722 3.960 0.000 0.000 0.337 12 G HA3 -0.238 3.722 3.960 0.000 0.000 0.337 12 G C -0.815 174.024 174.900 -0.102 0.000 1.477 12 G CA -0.093 44.966 45.100 -0.068 0.000 0.916 12 G HN 0.189 nan 8.290 nan 0.000 0.550 13 L N 0.360 121.524 121.223 -0.099 0.000 2.386 13 L HA 0.939 5.279 4.340 0.000 0.000 0.271 13 L C 0.084 176.875 176.870 -0.131 0.000 0.993 13 L CA -0.889 53.891 54.840 -0.100 0.000 0.819 13 L CB 1.753 43.779 42.059 -0.055 0.000 1.294 13 L HN 0.848 nan 8.230 nan 0.000 0.414 14 R N 5.712 126.129 120.500 -0.138 0.000 2.604 14 R HA 0.480 4.820 4.340 0.000 0.000 0.281 14 R C -0.569 175.694 176.300 -0.061 0.000 1.020 14 R CA -0.655 55.347 56.100 -0.164 0.000 0.899 14 R CB 1.672 31.757 30.300 -0.359 0.000 1.205 14 R HN 0.719 nan 8.270 nan 0.000 0.450 15 L N 1.650 122.867 121.223 -0.009 0.000 2.766 15 L HA 0.182 4.522 4.340 0.000 0.000 0.242 15 L C 1.580 178.479 176.870 0.048 0.000 1.136 15 L CA 0.143 54.994 54.840 0.018 0.000 0.933 15 L CB 0.014 42.086 42.059 0.022 0.000 1.241 15 L HN 0.603 nan 8.230 nan 0.000 0.522 16 K N 2.053 122.506 120.400 0.090 0.000 2.323 16 K HA 0.455 4.775 4.320 0.000 0.000 0.232 16 K C 0.099 176.789 176.600 0.149 0.000 1.068 16 K CA 0.142 56.499 56.287 0.117 0.000 0.892 16 K CB 0.598 33.177 32.500 0.132 0.000 1.207 16 K HN 0.051 nan 8.250 nan 0.000 0.456 17 I N -2.690 118.033 120.570 0.254 0.000 2.558 17 I HA 0.392 4.562 4.170 0.000 0.000 0.301 17 I C -1.884 174.542 176.117 0.515 0.000 1.879 17 I CA -0.991 60.495 61.300 0.309 0.000 0.959 17 I CB 0.856 39.006 38.000 0.250 0.000 1.541 17 I HN 0.186 nan 8.210 nan 0.000 0.576 18 Y N 2.137 122.528 120.300 0.151 0.000 2.581 18 Y HA 0.702 5.252 4.550 -0.000 0.000 0.345 18 Y C -0.647 175.271 175.900 0.030 0.000 1.036 18 Y CA -1.365 56.787 58.100 0.086 0.000 1.042 18 Y CB 2.303 40.795 38.460 0.052 0.000 1.289 18 Y HN 0.644 nan 8.280 nan 0.000 0.471 19 K N 1.256 121.697 120.400 0.068 0.000 2.201 19 K HA 0.506 4.826 4.320 0.000 0.000 0.278 19 K C -1.164 175.439 176.600 0.005 0.000 1.027 19 K CA -0.657 55.572 56.287 -0.098 0.000 0.909 19 K CB 1.677 34.107 32.500 -0.117 0.000 1.062 19 K HN 0.610 nan 8.250 nan 0.000 0.465 20 D N 0.840 121.226 120.400 -0.024 0.000 2.467 20 D HA 0.107 4.747 4.640 0.000 0.000 0.245 20 D C -0.746 175.597 176.300 0.072 0.000 1.038 20 D CA -0.699 53.344 54.000 0.071 0.000 1.038 20 D CB 1.581 42.446 40.800 0.107 0.000 1.278 20 D HN 0.575 nan 8.370 nan 0.000 0.564 21 T N -0.684 113.924 114.554 0.089 0.000 2.853 21 T HA 0.181 4.531 4.350 0.000 0.000 0.298 21 T C 0.377 175.150 174.700 0.121 0.000 0.978 21 T CA -0.514 61.630 62.100 0.074 0.000 1.152 21 T CB 0.501 69.403 68.868 0.057 0.000 0.914 21 T HN 0.546 nan 8.240 nan 0.000 0.539 22 E N 2.744 123.012 120.200 0.115 0.000 2.829 22 E HA 0.118 4.468 4.350 0.000 0.000 0.264 22 E C 0.454 177.091 176.600 0.061 0.000 0.922 22 E CA 0.383 56.828 56.400 0.075 0.000 0.960 22 E CB -0.355 29.399 29.700 0.090 0.000 0.918 22 E HN 0.889 nan 8.360 nan 0.000 0.497 23 G N 4.403 113.146 108.800 -0.095 0.000 2.655 23 G HA2 0.460 4.420 3.960 0.000 0.000 0.334 23 G HA3 0.460 4.420 3.960 0.000 0.000 0.334 23 G C -1.520 173.002 174.900 -0.630 0.000 1.099 23 G CA -0.375 44.541 45.100 -0.306 0.000 1.075 23 G HN 0.439 nan 8.290 nan 0.000 0.463 24 Y N 0.418 120.594 120.300 -0.208 0.000 2.544 24 Y HA 0.428 4.978 4.550 -0.000 0.000 0.342 24 Y C -0.808 174.937 175.900 -0.258 0.000 1.062 24 Y CA -1.071 56.937 58.100 -0.153 0.000 1.023 24 Y CB 2.055 40.481 38.460 -0.056 0.000 1.308 24 Y HN 0.482 nan 8.280 nan 0.000 0.457 25 Y N 1.014 121.415 120.300 0.167 0.000 2.330 25 Y HA 0.631 5.181 4.550 -0.000 0.000 0.336 25 Y C 0.233 176.221 175.900 0.146 0.000 1.036 25 Y CA -0.360 57.825 58.100 0.142 0.000 1.125 25 Y CB 1.861 40.385 38.460 0.108 0.000 1.194 25 Y HN 0.470 nan 8.280 nan 0.000 0.469 26 T N 4.958 119.684 114.554 0.286 0.000 2.906 26 T HA 0.739 5.089 4.350 0.000 0.000 0.295 26 T C -0.760 174.061 174.700 0.203 0.000 1.075 26 T CA -0.637 61.590 62.100 0.212 0.000 1.005 26 T CB 1.636 70.572 68.868 0.113 0.000 1.136 26 T HN 0.509 nan 8.240 nan 0.000 0.498 27 I N -2.101 118.581 120.570 0.187 0.000 3.464 27 I HA 0.754 4.924 4.170 0.000 0.000 0.317 27 I C 0.973 177.132 176.117 0.070 0.000 1.229 27 I CA -0.797 60.560 61.300 0.095 0.000 0.926 27 I CB 0.690 38.737 38.000 0.078 0.000 1.341 27 I HN 0.854 nan 8.210 nan 0.000 0.479 28 G N 2.246 111.051 108.800 0.008 0.000 2.685 28 G HA2 -0.229 3.731 3.960 0.000 0.000 0.329 28 G HA3 -0.229 3.731 3.960 0.000 0.000 0.329 28 G C -0.063 174.815 174.900 -0.036 0.000 1.271 28 G CA 0.847 45.943 45.100 -0.007 0.000 1.003 28 G HN 0.790 nan 8.290 nan 0.000 0.549 29 I N 2.048 122.598 120.570 -0.034 0.000 2.437 29 I HA 0.482 4.652 4.170 0.000 0.000 0.279 29 I C 1.422 177.552 176.117 0.023 0.000 1.028 29 I CA 0.720 61.909 61.300 -0.185 0.000 1.142 29 I CB -0.212 37.370 38.000 -0.697 0.000 1.266 29 I HN 2.016 nan 8.210 nan 0.000 0.461 30 G N 5.093 113.927 108.800 0.057 0.000 2.186 30 G HA2 -0.350 3.610 3.960 0.000 0.000 0.266 30 G HA3 -0.350 3.610 3.960 0.000 0.000 0.266 30 G C 0.123 175.040 174.900 0.028 0.000 0.982 30 G CA 0.377 45.548 45.100 0.118 0.000 0.670 30 G HN 0.649 nan 8.290 nan 0.000 0.533 31 Y N 1.947 122.234 120.300 -0.021 0.000 2.336 31 Y HA 0.522 5.072 4.550 -0.000 0.000 0.331 31 Y C 1.115 177.010 175.900 -0.008 0.000 1.211 31 Y CA 0.820 58.907 58.100 -0.022 0.000 1.346 31 Y CB 1.023 39.501 38.460 0.031 0.000 1.271 31 Y HN 0.161 nan 8.280 nan 0.000 0.538 45 L N 2.938 124.019 121.223 -0.237 0.000 2.221 45 L HA 0.437 4.777 4.340 0.000 0.000 0.202 45 L C 1.789 178.447 176.870 -0.355 0.000 1.074 45 L CA 1.613 56.068 54.840 -0.642 0.000 0.795 45 L CB -0.947 40.905 42.059 -0.346 0.000 0.960 45 L HN 0.742 nan 8.230 nan 0.000 0.458 46 N N 0.860 119.456 118.700 -0.173 0.000 2.104 46 N HA -0.184 4.556 4.740 0.000 0.000 0.190 46 N C 1.847 177.296 175.510 -0.103 0.000 1.024 46 N CA 1.679 54.663 53.050 -0.110 0.000 0.853 46 N CB -0.516 37.935 38.487 -0.060 0.000 1.008 46 N HN 0.530 nan 8.380 nan 0.000 0.424 47 A N 1.310 124.071 122.820 -0.098 0.000 1.877 47 A HA -0.014 4.306 4.320 0.000 0.000 0.216 47 A C 2.453 179.989 177.584 -0.080 0.000 1.186 47 A CA 2.142 54.140 52.037 -0.064 0.000 0.620 47 A CB -1.024 17.953 19.000 -0.038 0.000 0.822 47 A HN 0.326 nan 8.150 nan 0.000 0.443 48 A N -0.012 122.706 122.820 -0.171 0.000 1.869 48 A HA -0.292 4.028 4.320 0.000 0.000 0.218 48 A C 2.059 179.584 177.584 -0.097 0.000 1.203 48 A CA 2.735 54.671 52.037 -0.169 0.000 0.638 48 A CB -0.756 17.936 19.000 -0.513 0.000 0.831 48 A HN 0.578 nan 8.150 nan 0.000 0.450 49 K N -0.316 120.000 120.400 -0.140 0.000 2.044 49 K HA -0.260 4.060 4.320 0.000 0.000 0.224 49 K C 2.248 178.832 176.600 -0.027 0.000 1.056 49 K CA 2.437 58.682 56.287 -0.069 0.000 0.962 49 K CB -0.563 31.895 32.500 -0.069 0.000 0.730 49 K HN 0.415 nan 8.250 nan 0.000 0.453 50 S N 0.507 116.192 115.700 -0.024 0.000 2.369 50 S HA -0.197 4.274 4.470 0.000 0.000 0.225 50 S C 1.718 176.331 174.600 0.021 0.000 1.043 50 S CA 1.634 59.832 58.200 -0.002 0.000 1.074 50 S CB -0.482 62.717 63.200 -0.002 0.000 0.962 50 S HN 0.366 nan 8.310 nan 0.000 0.433 51 E N 0.785 121.010 120.200 0.041 0.000 2.130 51 E HA -0.131 4.219 4.350 0.000 0.000 0.196 51 E C 1.963 178.625 176.600 0.103 0.000 0.998 51 E CA 0.497 56.952 56.400 0.092 0.000 0.806 51 E CB -0.484 29.298 29.700 0.136 0.000 0.738 51 E HN 0.300 nan 8.360 nan 0.000 0.459 52 L N 1.789 123.055 121.223 0.071 0.000 1.925 52 L HA -0.195 4.145 4.340 0.000 0.000 0.215 52 L C 1.748 178.613 176.870 -0.009 0.000 1.082 52 L CA 1.973 56.819 54.840 0.011 0.000 0.764 52 L CB -1.229 40.835 42.059 0.007 0.000 0.887 52 L HN 0.064 nan 8.230 nan 0.000 0.432 53 D N -0.031 120.367 120.400 -0.004 0.000 2.347 53 D HA -0.319 4.321 4.640 0.000 0.000 0.189 53 D C 2.079 178.379 176.300 0.000 0.000 1.020 53 D CA 2.191 56.188 54.000 -0.005 0.000 0.875 53 D CB 0.015 40.813 40.800 -0.003 0.000 0.928 53 D HN 0.365 nan 8.370 nan 0.000 0.454 54 K N 0.413 120.820 120.400 0.012 0.000 1.973 54 K HA -0.064 4.256 4.320 0.000 0.000 0.210 54 K C 2.157 178.769 176.600 0.020 0.000 1.045 54 K CA 1.304 57.602 56.287 0.019 0.000 0.937 54 K CB -0.181 32.338 32.500 0.031 0.000 0.721 54 K HN 0.036 nan 8.250 nan 0.000 0.438 55 A N 0.762 123.600 122.820 0.030 0.000 2.024 55 A HA -0.165 4.155 4.320 0.000 0.000 0.220 55 A C 1.990 179.563 177.584 -0.018 0.000 1.164 55 A CA 1.436 53.489 52.037 0.027 0.000 0.643 55 A CB -0.441 18.590 19.000 0.051 0.000 0.806 55 A HN 0.461 nan 8.150 nan 0.000 0.451 56 I N -2.241 118.309 120.570 -0.034 0.000 2.494 56 I HA 0.265 4.435 4.170 0.000 0.000 0.250 56 I C 1.589 177.697 176.117 -0.015 0.000 1.112 56 I CA 1.601 62.877 61.300 -0.039 0.000 1.438 56 I CB 0.162 38.131 38.000 -0.052 0.000 1.111 56 I HN 0.529 nan 8.210 nan 0.000 0.431 57 G N 1.201 109.997 108.800 -0.007 0.000 2.143 57 G HA2 -0.146 3.814 3.960 0.000 0.000 0.175 57 G HA3 -0.146 3.814 3.960 0.000 0.000 0.175 57 G C 0.239 175.139 174.900 -0.001 0.000 1.004 57 G CA -0.021 45.078 45.100 -0.000 0.000 0.671 57 G HN 0.647 nan 8.290 nan 0.000 0.512 58 R N -1.519 118.979 120.500 -0.003 0.000 2.709 58 R HA 0.503 4.843 4.340 0.000 0.000 0.270 58 R C -0.707 175.591 176.300 -0.003 0.000 1.038 58 R CA -0.717 55.382 56.100 -0.002 0.000 0.872 58 R CB 0.043 30.342 30.300 -0.002 0.000 1.259 58 R HN 0.136 nan 8.270 nan 0.000 0.473 59 N N -0.147 118.551 118.700 -0.002 0.000 2.374 59 N HA 0.054 4.794 4.740 0.000 0.000 0.241 59 N C -0.104 175.404 175.510 -0.003 0.000 1.262 59 N CA 1.173 54.221 53.050 -0.003 0.000 0.880 59 N CB 1.032 39.518 38.487 -0.002 0.000 1.105 59 N HN 0.715 nan 8.380 nan 0.000 0.438 60 T N 1.033 115.585 114.554 -0.003 0.000 3.328 60 T HA 0.106 4.456 4.350 0.000 0.000 0.297 60 T C -0.012 174.689 174.700 0.002 0.000 0.882 60 T CA 0.253 62.352 62.100 -0.002 0.000 0.906 60 T CB -0.724 68.141 68.868 -0.005 0.000 1.210 60 T HN 0.797 nan 8.240 nan 0.000 0.631 61 N N 0.781 119.482 118.700 0.001 0.000 2.815 61 N HA -0.137 4.603 4.740 0.000 0.000 0.249 61 N C 0.625 176.141 175.510 0.010 0.000 1.114 61 N CA 1.698 54.750 53.050 0.004 0.000 0.717 61 N CB -1.542 36.949 38.487 0.007 0.000 1.074 61 N HN 0.964 nan 8.380 nan 0.000 0.555 62 G N -1.418 107.387 108.800 0.007 0.000 2.341 62 G HA2 -0.154 3.806 3.960 0.000 0.000 0.292 62 G HA3 -0.154 3.806 3.960 0.000 0.000 0.292 62 G C -0.221 174.699 174.900 0.033 0.000 1.021 62 G CA 0.558 45.669 45.100 0.018 0.000 0.905 62 G HN 1.014 nan 8.290 nan 0.000 0.508 63 V N 0.145 120.073 119.914 0.023 0.000 2.817 63 V HA 0.667 4.787 4.120 0.000 0.000 0.303 63 V C -0.174 175.928 176.094 0.013 0.000 1.151 63 V CA -0.432 61.885 62.300 0.027 0.000 0.929 63 V CB 1.954 33.795 31.823 0.030 0.000 1.030 63 V HN 0.896 nan 8.190 nan 0.000 0.427 64 I N 1.433 122.009 120.570 0.010 0.000 2.608 64 I HA 0.821 4.991 4.170 0.000 0.000 0.295 64 I C 0.408 176.528 176.117 0.005 0.000 1.049 64 I CA -0.474 60.826 61.300 -0.000 0.000 1.063 64 I CB 2.006 39.995 38.000 -0.018 0.000 1.248 64 I HN 0.696 nan 8.210 nan 0.000 0.424 65 T N 1.071 115.628 114.554 0.005 0.000 2.795 65 T HA 0.135 4.485 4.350 0.000 0.000 0.314 65 T C 0.980 175.688 174.700 0.012 0.000 1.069 65 T CA 0.326 62.431 62.100 0.009 0.000 1.071 65 T CB 0.630 69.503 68.868 0.008 0.000 0.988 65 T HN 0.970 nan 8.240 nan 0.000 0.543 66 K N 0.618 121.028 120.400 0.016 0.000 2.044 66 K HA -0.195 4.125 4.320 0.000 0.000 0.210 66 K C 1.752 178.373 176.600 0.036 0.000 1.049 66 K CA 2.212 58.514 56.287 0.024 0.000 0.927 66 K CB -0.328 32.187 32.500 0.024 0.000 0.713 66 K HN 0.699 nan 8.250 nan 0.000 0.443 67 D N 0.734 121.151 120.400 0.029 0.000 2.123 67 D HA -0.174 4.466 4.640 0.000 0.000 0.196 67 D C 1.704 178.026 176.300 0.037 0.000 0.992 67 D CA 1.301 55.321 54.000 0.033 0.000 0.833 67 D CB -0.180 40.631 40.800 0.019 0.000 0.954 67 D HN 0.447 nan 8.370 nan 0.000 0.455 68 E N 0.751 120.963 120.200 0.020 0.000 2.209 68 E HA -0.138 4.212 4.350 0.000 0.000 0.196 68 E C 2.016 178.622 176.600 0.010 0.000 0.993 68 E CA 0.900 57.304 56.400 0.007 0.000 0.819 68 E CB -0.006 29.689 29.700 -0.009 0.000 0.745 68 E HN 0.225 nan 8.360 nan 0.000 0.477 69 A N 1.404 124.242 122.820 0.030 0.000 1.898 69 A HA -0.135 4.185 4.320 0.000 0.000 0.214 69 A C 1.851 179.525 177.584 0.150 0.000 1.183 69 A CA 0.817 52.885 52.037 0.051 0.000 0.622 69 A CB -0.162 18.860 19.000 0.037 0.000 0.824 69 A HN 0.092 nan 8.150 nan 0.000 0.444 70 E N -0.498 119.801 120.200 0.164 0.000 2.338 70 E HA -0.152 4.198 4.350 0.000 0.000 0.197 70 E C 1.827 178.539 176.600 0.187 0.000 1.007 70 E CA 1.088 57.639 56.400 0.251 0.000 0.849 70 E CB 0.002 29.804 29.700 0.171 0.000 0.774 70 E HN 0.626 nan 8.360 nan 0.000 0.506 71 K N 0.973 121.446 120.400 0.121 0.000 2.067 71 K HA -0.045 4.275 4.320 0.000 0.000 0.203 71 K C 1.926 178.600 176.600 0.123 0.000 1.048 71 K CA 0.534 56.875 56.287 0.089 0.000 0.954 71 K CB 0.032 32.561 32.500 0.049 0.000 0.737 71 K HN -0.002 nan 8.250 nan 0.000 0.444 72 L N 0.615 121.906 121.223 0.114 0.000 2.079 72 L HA -0.173 4.167 4.340 0.000 0.000 0.210 72 L C 2.376 179.428 176.870 0.304 0.000 1.081 72 L CA 0.978 55.893 54.840 0.125 0.000 0.752 72 L CB -0.582 41.453 42.059 -0.040 0.000 0.896 72 L HN 0.247 nan 8.230 nan 0.000 0.433 73 F N 1.281 121.323 119.950 0.154 0.000 2.046 73 F HA -0.263 4.264 4.527 -0.000 0.000 0.297 73 F C 2.289 178.209 175.800 0.200 0.000 1.123 73 F CA 1.963 60.091 58.000 0.213 0.000 1.199 73 F CB -1.027 38.064 39.000 0.152 0.000 0.972 73 F HN 0.165 nan 8.300 nan 0.000 0.474 74 N N -0.504 118.255 118.700 0.098 0.000 2.094 74 N HA -0.258 4.482 4.740 0.000 0.000 0.191 74 N C 1.886 177.468 175.510 0.119 0.000 1.023 74 N CA 1.402 54.475 53.050 0.039 0.000 0.857 74 N CB -0.079 38.462 38.487 0.089 0.000 1.013 74 N HN 0.522 nan 8.380 nan 0.000 0.426 75 Q N 0.360 120.262 119.800 0.170 0.000 1.921 75 Q HA -0.189 4.151 4.340 0.000 0.000 0.208 75 Q C 1.506 177.629 176.000 0.206 0.000 0.994 75 Q CA 1.767 57.670 55.803 0.167 0.000 0.857 75 Q CB -0.223 28.616 28.738 0.167 0.000 0.925 75 Q HN 0.462 nan 8.270 nan 0.000 0.421 76 D N 0.364 120.946 120.400 0.303 0.000 2.157 76 D HA -0.189 4.451 4.640 0.000 0.000 0.191 76 D C 2.024 178.559 176.300 0.392 0.000 1.004 76 D CA 1.281 55.480 54.000 0.330 0.000 0.854 76 D CB -0.692 40.352 40.800 0.407 0.000 0.936 76 D HN 0.067 nan 8.370 nan 0.000 0.446 77 V N 1.214 121.394 119.914 0.442 0.000 2.317 77 V HA -0.294 3.826 4.120 0.000 0.000 0.251 77 V C 1.755 177.898 176.094 0.082 0.000 1.065 77 V CA 2.234 64.630 62.300 0.159 0.000 1.049 77 V CB -0.575 31.087 31.823 -0.268 0.000 0.651 77 V HN 0.095 nan 8.190 nan 0.000 0.450 78 D N -0.446 120.005 120.400 0.085 0.000 2.224 78 D HA 0.013 4.653 4.640 0.000 0.000 0.205 78 D C 2.122 178.466 176.300 0.074 0.000 0.965 78 D CA 1.098 55.139 54.000 0.069 0.000 0.852 78 D CB -0.210 40.635 40.800 0.075 0.000 0.947 78 D HN 0.461 nan 8.370 nan 0.000 0.494 79 A N 0.911 123.791 122.820 0.101 0.000 1.873 79 A HA 0.019 4.339 4.320 0.000 0.000 0.215 79 A C 2.251 179.882 177.584 0.078 0.000 1.186 79 A CA 1.693 53.778 52.037 0.080 0.000 0.616 79 A CB -0.921 18.128 19.000 0.083 0.000 0.823 79 A HN 0.223 nan 8.150 nan 0.000 0.442 80 A N -0.237 122.662 122.820 0.132 0.000 1.849 80 A HA -0.125 4.195 4.320 0.000 0.000 0.217 80 A C 2.221 179.860 177.584 0.092 0.000 1.202 80 A CA 2.234 54.355 52.037 0.141 0.000 0.629 80 A CB -1.367 17.778 19.000 0.241 0.000 0.834 80 A HN 0.511 nan 8.150 nan 0.000 0.447 81 V N 0.032 119.995 119.914 0.082 0.000 2.233 81 V HA -0.377 3.743 4.120 0.000 0.000 0.252 81 V C 2.705 178.783 176.094 -0.026 0.000 1.063 81 V CA 2.630 64.956 62.300 0.043 0.000 1.032 81 V CB -0.871 30.974 31.823 0.036 0.000 0.645 81 V HN 0.551 nan 8.190 nan 0.000 0.446 82 R N -0.260 120.235 120.500 -0.007 0.000 2.105 82 R HA -0.147 4.193 4.340 0.000 0.000 0.239 82 R C 2.462 178.746 176.300 -0.027 0.000 1.135 82 R CA 1.459 57.544 56.100 -0.026 0.000 0.967 82 R CB -0.919 29.380 30.300 -0.002 0.000 0.861 82 R HN 0.647 nan 8.270 nan 0.000 0.442 83 G N 1.460 110.258 108.800 -0.002 0.000 2.469 83 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 83 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 83 G C 1.371 176.264 174.900 -0.011 0.000 1.136 83 G CA 0.563 45.662 45.100 -0.001 0.000 0.759 83 G HN 0.125 nan 8.290 nan 0.000 0.562 84 I N 0.719 121.276 120.570 -0.021 0.000 2.202 84 I HA -0.052 4.118 4.170 0.000 0.000 0.242 84 I C 2.590 178.648 176.117 -0.098 0.000 1.091 84 I CA 1.005 62.279 61.300 -0.043 0.000 1.368 84 I CB -0.967 36.969 38.000 -0.107 0.000 1.058 84 I HN 0.159 nan 8.210 nan 0.000 0.410 85 L N -0.235 120.900 121.223 -0.147 0.000 2.599 85 L HA 0.019 4.359 4.340 0.000 0.000 0.230 85 L C 2.351 179.176 176.870 -0.074 0.000 1.141 85 L CA 0.316 55.071 54.840 -0.143 0.000 0.877 85 L CB -0.458 41.499 42.059 -0.170 0.000 1.009 85 L HN 0.119 nan 8.230 nan 0.000 0.447 86 R N -0.433 120.035 120.500 -0.053 0.000 2.189 86 R HA 0.067 4.407 4.340 0.000 0.000 0.203 86 R C 0.949 177.234 176.300 -0.026 0.000 1.012 86 R CA 0.052 56.132 56.100 -0.032 0.000 1.015 86 R CB 0.209 30.494 30.300 -0.023 0.000 0.938 86 R HN 0.243 nan 8.270 nan 0.000 0.472 87 N N -0.167 118.517 118.700 -0.026 0.000 2.487 87 N HA 0.114 4.854 4.740 0.000 0.000 0.292 87 N C 0.096 175.601 175.510 -0.009 0.000 1.108 87 N CA 0.218 53.260 53.050 -0.013 0.000 0.956 87 N CB 1.860 40.344 38.487 -0.004 0.000 1.176 87 N HN 0.026 nan 8.380 nan 0.000 0.484 88 A N 3.973 126.791 122.820 -0.005 0.000 1.878 88 A HA 0.003 4.323 4.320 0.000 0.000 0.213 88 A C 1.755 179.344 177.584 0.008 0.000 1.192 88 A CA 0.992 53.029 52.037 -0.001 0.000 0.619 88 A CB -0.121 18.877 19.000 -0.004 0.000 0.837 88 A HN 0.799 nan 8.150 nan 0.000 0.446 89 K N -0.345 120.060 120.400 0.009 0.000 2.366 89 K HA 0.189 4.509 4.320 0.000 0.000 0.198 89 K C 1.546 178.167 176.600 0.035 0.000 1.044 89 K CA 0.586 56.883 56.287 0.017 0.000 0.973 89 K CB -0.113 32.392 32.500 0.009 0.000 0.767 89 K HN 0.395 nan 8.250 nan 0.000 0.475 90 L N 0.754 122.002 121.223 0.043 0.000 2.145 90 L HA -0.010 4.330 4.340 0.000 0.000 0.201 90 L C 2.515 179.456 176.870 0.118 0.000 1.075 90 L CA 0.719 55.607 54.840 0.080 0.000 0.773 90 L CB -0.199 41.909 42.059 0.081 0.000 0.936 90 L HN 0.046 nan 8.230 nan 0.000 0.451 91 K N 0.363 120.806 120.400 0.072 0.000 2.103 91 K HA -0.173 4.147 4.320 0.000 0.000 0.207 91 K C -0.615 176.049 176.600 0.108 0.000 1.048 91 K CA 1.394 57.721 56.287 0.067 0.000 0.930 91 K CB -0.677 31.816 32.500 -0.011 0.000 0.716 91 K HN 0.160 nan 8.250 nan 0.000 0.444 92 P HA -0.155 nan 4.420 nan 0.000 0.213 92 P C 1.553 178.914 177.300 0.102 0.000 1.170 92 P CA 0.988 64.131 63.100 0.072 0.000 0.898 92 P CB -0.008 31.718 31.700 0.044 0.000 0.787 93 V N -0.795 119.177 119.914 0.097 0.000 2.232 93 V HA -0.363 3.757 4.120 0.000 0.000 0.251 93 V C 2.214 178.399 176.094 0.153 0.000 1.048 93 V CA 2.410 64.773 62.300 0.106 0.000 1.029 93 V CB -1.553 30.326 31.823 0.094 0.000 0.658 93 V HN 0.038 nan 8.190 nan 0.000 0.464 94 Y N 1.396 121.728 120.300 0.054 0.000 2.012 94 Y HA -0.436 4.114 4.550 0.000 0.000 0.243 94 Y C 2.495 178.425 175.900 0.051 0.000 1.237 94 Y CA 2.539 60.672 58.100 0.055 0.000 1.057 94 Y CB -0.594 37.891 38.460 0.042 0.000 0.866 94 Y HN 0.488 nan 8.280 nan 0.000 0.511 95 D N -0.771 119.837 120.400 0.346 0.000 2.221 95 D HA -0.194 4.446 4.640 0.000 0.000 0.204 95 D C 2.337 178.707 176.300 0.118 0.000 0.982 95 D CA 1.327 55.457 54.000 0.217 0.000 0.857 95 D CB -0.753 40.139 40.800 0.154 0.000 0.934 95 D HN 0.415 nan 8.370 nan 0.000 0.475 96 S N 0.146 115.908 115.700 0.104 0.000 2.361 96 S HA -0.110 4.360 4.470 0.000 0.000 0.214 96 S C 1.165 175.820 174.600 0.092 0.000 1.034 96 S CA 0.264 58.517 58.200 0.088 0.000 1.025 96 S CB -0.572 62.679 63.200 0.085 0.000 0.996 96 S HN 0.132 nan 8.310 nan 0.000 0.422 97 L N 2.333 123.613 121.223 0.094 0.000 2.453 97 L HA 0.087 4.427 4.340 0.000 0.000 0.274 97 L C 0.878 177.742 176.870 -0.011 0.000 1.270 97 L CA 0.242 55.130 54.840 0.081 0.000 0.822 97 L CB -0.065 42.012 42.059 0.029 0.000 1.091 97 L HN 0.641 nan 8.230 nan 0.000 0.546 98 D N -0.036 120.328 120.400 -0.059 0.000 2.549 98 D HA 0.286 4.926 4.640 0.000 0.000 0.270 98 D C 0.608 176.803 176.300 -0.175 0.000 1.181 98 D CA -0.096 53.846 54.000 -0.097 0.000 1.070 98 D CB 1.403 42.146 40.800 -0.094 0.000 1.154 98 D HN 0.505 nan 8.370 nan 0.000 0.602 99 A N 0.094 122.825 122.820 -0.149 0.000 1.940 99 A HA -0.115 4.205 4.320 0.000 0.000 0.219 99 A C 2.181 179.604 177.584 -0.269 0.000 1.176 99 A CA 1.594 53.540 52.037 -0.152 0.000 0.631 99 A CB -0.840 18.128 19.000 -0.054 0.000 0.814 99 A HN 0.365 nan 8.150 nan 0.000 0.446 100 V N -0.384 119.291 119.914 -0.399 0.000 2.488 100 V HA -0.128 3.992 4.120 0.000 0.000 0.246 100 V C 2.532 178.222 176.094 -0.674 0.000 1.046 100 V CA 1.767 63.602 62.300 -0.774 0.000 1.053 100 V CB -0.555 30.734 31.823 -0.891 0.000 0.679 100 V HN 0.565 nan 8.190 nan 0.000 0.458 101 R N -0.551 119.666 120.500 -0.472 0.000 2.090 101 R HA -0.090 4.250 4.340 0.000 0.000 0.228 101 R C 2.476 178.587 176.300 -0.315 0.000 1.110 101 R CA 1.375 57.249 56.100 -0.376 0.000 0.973 101 R CB -0.364 29.779 30.300 -0.262 0.000 0.869 101 R HN 0.403 nan 8.270 nan 0.000 0.440 102 R N 0.799 121.118 120.500 -0.303 0.000 2.083 102 R HA -0.133 4.207 4.340 0.000 0.000 0.237 102 R C 2.179 178.310 176.300 -0.282 0.000 1.137 102 R CA 1.616 57.518 56.100 -0.330 0.000 0.951 102 R CB -0.289 29.772 30.300 -0.397 0.000 0.851 102 R HN 0.204 nan 8.270 nan 0.000 0.434 103 A N 0.449 123.105 122.820 -0.273 0.000 2.032 103 A HA -0.188 4.132 4.320 0.000 0.000 0.221 103 A C 2.239 179.664 177.584 -0.265 0.000 1.165 103 A CA 1.819 53.730 52.037 -0.210 0.000 0.645 103 A CB -0.656 18.253 19.000 -0.153 0.000 0.807 103 A HN 0.563 nan 8.150 nan 0.000 0.453 104 A N -0.471 122.070 122.820 -0.464 0.000 1.841 104 A HA 0.022 4.342 4.320 0.000 0.000 0.214 104 A C 2.073 179.451 177.584 -0.343 0.000 1.195 104 A CA 1.600 53.193 52.037 -0.740 0.000 0.611 104 A CB -0.761 17.027 19.000 -2.021 0.000 0.835 104 A HN 0.618 nan 8.150 nan 0.000 0.443 105 L N -0.205 121.008 121.223 -0.017 0.000 1.978 105 L HA -0.237 4.103 4.340 0.000 0.000 0.218 105 L C 2.238 179.171 176.870 0.105 0.000 1.075 105 L CA 2.131 57.118 54.840 0.245 0.000 0.767 105 L CB -0.682 41.508 42.059 0.219 0.000 0.890 105 L HN 0.371 nan 8.230 nan 0.000 0.434 106 I N -0.131 120.468 120.570 0.050 0.000 2.118 106 I HA -0.343 3.827 4.170 0.000 0.000 0.241 106 I C 2.354 178.518 176.117 0.079 0.000 1.070 106 I CA 1.860 63.206 61.300 0.077 0.000 1.327 106 I CB -1.044 36.968 38.000 0.021 0.000 1.034 106 I HN 0.457 nan 8.210 nan 0.000 0.405 107 N N 0.055 118.764 118.700 0.016 0.000 2.137 107 N HA -0.224 4.516 4.740 0.000 0.000 0.190 107 N C 1.851 177.440 175.510 0.131 0.000 1.017 107 N CA 1.684 54.773 53.050 0.065 0.000 0.859 107 N CB -0.087 38.413 38.487 0.021 0.000 1.002 107 N HN 0.294 nan 8.380 nan 0.000 0.428 108 M N -0.970 118.668 119.600 0.063 0.000 2.123 108 M HA -0.100 4.380 4.480 0.000 0.000 0.263 108 M C 1.964 178.267 176.300 0.004 0.000 1.069 108 M CA 0.943 56.219 55.300 -0.040 0.000 1.133 108 M CB -0.227 32.302 32.600 -0.119 0.000 1.356 108 M HN 0.040 nan 8.290 nan 0.000 0.415 109 V N 0.062 120.016 119.914 0.067 0.000 2.343 109 V HA -0.273 3.847 4.120 0.000 0.000 0.247 109 V C 2.122 178.273 176.094 0.096 0.000 1.051 109 V CA 1.841 64.183 62.300 0.070 0.000 1.036 109 V CB -0.800 31.081 31.823 0.096 0.000 0.654 109 V HN 0.366 nan 8.190 nan 0.000 0.451 110 F N -0.077 119.879 119.950 0.011 0.000 2.373 110 F HA -0.211 4.316 4.527 0.000 0.000 0.300 110 F C 2.295 178.103 175.800 0.013 0.000 1.080 110 F CA 2.028 60.040 58.000 0.019 0.000 1.417 110 F CB 0.126 39.149 39.000 0.037 0.000 1.070 110 F HN 0.188 nan 8.300 nan 0.000 0.546 111 Q N -1.034 118.815 119.800 0.083 0.000 2.581 111 Q HA 0.042 4.382 4.340 0.000 0.000 0.222 111 Q C 2.001 177.982 176.000 -0.031 0.000 0.904 111 Q CA 0.297 56.120 55.803 0.033 0.000 0.923 111 Q CB 0.212 29.056 28.738 0.176 0.000 1.117 111 Q HN 0.399 nan 8.270 nan 0.000 0.618 112 M N -0.362 119.222 119.600 -0.026 0.000 2.299 112 M HA 0.224 4.704 4.480 0.000 0.000 0.264 112 M C 0.538 176.799 176.300 -0.065 0.000 1.095 112 M CA 1.111 56.382 55.300 -0.048 0.000 1.165 112 M CB 0.995 33.554 32.600 -0.068 0.000 1.349 112 M HN 0.273 nan 8.290 nan 0.000 0.446 113 G N 0.260 109.029 108.800 -0.052 0.000 2.627 113 G HA2 -0.099 3.861 3.960 0.000 0.000 0.680 113 G HA3 -0.099 3.861 3.960 0.000 0.000 0.680 113 G C 0.004 174.886 174.900 -0.029 0.000 1.341 113 G CA -0.138 44.930 45.100 -0.052 0.000 0.835 113 G HN 0.371 nan 8.290 nan 0.000 0.643 114 E N -0.167 120.023 120.200 -0.017 0.000 2.196 114 E HA -0.392 3.958 4.350 0.000 0.000 0.222 114 E C 2.325 178.916 176.600 -0.016 0.000 1.072 114 E CA 3.602 59.998 56.400 -0.006 0.000 0.902 114 E CB -0.175 29.519 29.700 -0.010 0.000 0.780 114 E HN 1.063 nan 8.360 nan 0.000 0.467 115 T N -3.066 111.468 114.554 -0.033 0.000 2.976 115 T HA 0.114 4.464 4.350 0.000 0.000 0.257 115 T C 2.018 176.678 174.700 -0.067 0.000 1.051 115 T CA 1.053 63.127 62.100 -0.044 0.000 1.141 115 T CB -0.538 68.302 68.868 -0.047 0.000 0.881 115 T HN 0.280 nan 8.240 nan 0.000 0.461 116 G N 1.486 110.243 108.800 -0.072 0.000 2.513 116 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 116 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 116 G C 1.573 176.389 174.900 -0.142 0.000 1.160 116 G CA 1.409 46.444 45.100 -0.107 0.000 0.767 116 G HN 0.522 nan 8.290 nan 0.000 0.571 117 V N 1.125 121.018 119.914 -0.035 0.000 2.951 117 V HA 0.112 4.232 4.120 0.000 0.000 0.255 117 V C 3.131 179.249 176.094 0.041 0.000 1.088 117 V CA 1.293 63.648 62.300 0.092 0.000 1.109 117 V CB -0.309 31.569 31.823 0.091 0.000 0.724 117 V HN 0.484 nan 8.190 nan 0.000 0.471 118 A N 1.031 123.836 122.820 -0.024 0.000 2.024 118 A HA -0.088 4.232 4.320 0.000 0.000 0.220 118 A C 2.346 179.890 177.584 -0.067 0.000 1.164 118 A CA 1.764 53.786 52.037 -0.025 0.000 0.643 118 A CB -0.883 18.099 19.000 -0.030 0.000 0.806 118 A HN 0.526 nan 8.150 nan 0.000 0.451 119 G N -1.298 107.399 108.800 -0.172 0.000 2.448 119 G HA2 -0.028 3.932 3.960 0.000 0.000 0.218 119 G HA3 -0.028 3.932 3.960 0.000 0.000 0.218 119 G C 0.586 175.355 174.900 -0.218 0.000 1.135 119 G CA 0.236 45.192 45.100 -0.240 0.000 0.784 119 G HN 0.405 nan 8.290 nan 0.000 0.543 120 F N 3.090 123.016 119.950 -0.040 0.000 2.665 120 F HA 0.107 4.634 4.527 0.000 0.000 0.360 120 F C 2.350 178.125 175.800 -0.041 0.000 1.168 120 F CA 0.239 58.215 58.000 -0.040 0.000 1.366 120 F CB -1.085 37.877 39.000 -0.065 0.000 1.592 120 F HN 0.065 nan 8.300 nan 0.000 0.610 121 T N -2.409 112.189 114.554 0.075 0.000 2.597 121 T HA -0.309 4.041 4.350 0.000 0.000 0.267 121 T C 2.003 176.725 174.700 0.037 0.000 1.053 121 T CA 1.806 63.929 62.100 0.038 0.000 1.165 121 T CB -0.233 68.641 68.868 0.010 0.000 0.863 121 T HN 0.278 nan 8.240 nan 0.000 0.427 122 N N 1.326 120.053 118.700 0.046 0.000 2.028 122 N HA -0.037 4.703 4.740 0.000 0.000 0.194 122 N C 2.369 177.889 175.510 0.017 0.000 1.050 122 N CA 1.503 54.569 53.050 0.026 0.000 0.848 122 N CB -1.084 37.423 38.487 0.033 0.000 1.038 122 N HN 0.360 nan 8.380 nan 0.000 0.423 123 S N 1.079 116.803 115.700 0.040 0.000 2.392 123 S HA -0.061 4.409 4.470 0.000 0.000 0.232 123 S C 2.089 176.659 174.600 -0.049 0.000 1.041 123 S CA 0.760 58.954 58.200 -0.011 0.000 1.026 123 S CB -0.356 62.831 63.200 -0.023 0.000 0.845 123 S HN 0.231 nan 8.310 nan 0.000 0.465 124 L N 0.521 121.739 121.223 -0.008 0.000 2.079 124 L HA -0.136 4.204 4.340 0.000 0.000 0.210 124 L C 2.746 179.602 176.870 -0.023 0.000 1.081 124 L CA 1.419 56.246 54.840 -0.021 0.000 0.752 124 L CB -0.383 41.689 42.059 0.022 0.000 0.896 124 L HN 0.283 nan 8.230 nan 0.000 0.433 125 R N -0.368 120.121 120.500 -0.018 0.000 2.062 125 R HA -0.134 4.206 4.340 0.000 0.000 0.229 125 R C 2.321 178.587 176.300 -0.058 0.000 1.128 125 R CA 1.118 57.200 56.100 -0.030 0.000 0.960 125 R CB -0.041 30.243 30.300 -0.025 0.000 0.855 125 R HN 0.207 nan 8.270 nan 0.000 0.432 126 M N 0.735 120.297 119.600 -0.063 0.000 2.346 126 M HA -0.140 4.340 4.480 0.000 0.000 0.263 126 M C 1.909 178.133 176.300 -0.126 0.000 1.064 126 M CA 1.227 56.468 55.300 -0.097 0.000 1.083 126 M CB -0.404 32.153 32.600 -0.071 0.000 1.399 126 M HN 0.244 nan 8.290 nan 0.000 0.435 127 L N -1.143 120.042 121.223 -0.063 0.000 2.492 127 L HA -0.146 4.194 4.340 0.000 0.000 0.223 127 L C 2.293 179.180 176.870 0.029 0.000 1.132 127 L CA 0.340 55.205 54.840 0.041 0.000 0.850 127 L CB -0.220 41.838 42.059 -0.001 0.000 0.966 127 L HN 0.277 nan 8.230 nan 0.000 0.454 128 Q N -0.021 119.750 119.800 -0.049 0.000 2.061 128 Q HA -0.117 4.223 4.340 0.000 0.000 0.195 128 Q C 1.967 177.898 176.000 -0.114 0.000 0.967 128 Q CA 1.191 56.971 55.803 -0.038 0.000 0.829 128 Q CB 0.143 28.865 28.738 -0.028 0.000 0.900 128 Q HN 0.339 nan 8.270 nan 0.000 0.450 129 Q N -0.162 119.539 119.800 -0.165 0.000 2.515 129 Q HA -0.048 4.292 4.340 0.000 0.000 0.212 129 Q C -0.277 175.503 176.000 -0.367 0.000 0.970 129 Q CA 0.427 56.106 55.803 -0.206 0.000 0.941 129 Q CB 0.263 28.908 28.738 -0.155 0.000 0.998 129 Q HN 0.155 nan 8.270 nan 0.000 0.518 130 K N -0.255 119.764 120.400 -0.635 0.000 3.339 130 K HA -0.132 4.188 4.320 0.000 0.000 0.299 130 K C -1.050 174.611 176.600 -1.566 0.000 1.270 130 K CA 0.395 55.880 56.287 -1.336 0.000 0.875 130 K CB -0.462 31.670 32.500 -0.613 0.000 1.298 130 K HN 0.041 nan 8.250 nan 0.000 0.485 131 R N 0.885 120.818 120.500 -0.945 0.000 2.391 131 R HA 0.150 4.490 4.340 0.000 0.000 0.310 131 R C -0.398 175.708 176.300 -0.323 0.000 1.174 131 R CA -0.161 55.617 56.100 -0.536 0.000 1.118 131 R CB -0.283 29.848 30.300 -0.282 0.000 1.134 131 R HN 0.306 nan 8.270 nan 0.000 0.524 132 W N 3.186 124.465 121.300 -0.035 0.000 1.864 132 W HA 0.423 5.083 4.660 -0.000 0.000 0.296 132 W C -0.281 176.230 176.519 -0.013 0.000 0.794 132 W CA -0.967 56.364 57.345 -0.023 0.000 2.180 132 W CB 0.288 29.746 29.460 -0.002 0.000 2.332 132 W HN 0.280 nan 8.180 nan 0.000 0.417 133 D N 0.829 121.341 120.400 0.185 0.000 2.805 133 D HA -0.127 4.513 4.640 0.000 0.000 0.271 133 D C 1.772 178.101 176.300 0.049 0.000 1.166 133 D CA 0.908 54.964 54.000 0.094 0.000 1.004 133 D CB 0.113 40.945 40.800 0.052 0.000 1.136 133 D HN 0.332 nan 8.370 nan 0.000 0.444 134 E N 1.387 121.594 120.200 0.013 0.000 2.108 134 E HA -0.231 4.119 4.350 0.000 0.000 0.203 134 E C 1.914 178.512 176.600 -0.004 0.000 1.022 134 E CA 1.398 57.793 56.400 -0.009 0.000 0.823 134 E CB -0.119 29.559 29.700 -0.036 0.000 0.744 134 E HN 0.156 nan 8.360 nan 0.000 0.456 135 A N 0.917 123.740 122.820 0.006 0.000 2.119 135 A HA 0.160 4.480 4.320 0.000 0.000 0.216 135 A C 2.273 179.859 177.584 0.004 0.000 1.152 135 A CA 1.108 53.141 52.037 -0.007 0.000 0.708 135 A CB -0.185 18.811 19.000 -0.006 0.000 0.805 135 A HN 0.273 nan 8.150 nan 0.000 0.460 136 A N -0.396 122.454 122.820 0.049 0.000 2.016 136 A HA 0.161 4.481 4.320 0.000 0.000 0.217 136 A C 2.074 179.656 177.584 -0.003 0.000 1.162 136 A CA 1.470 53.539 52.037 0.053 0.000 0.662 136 A CB -0.502 18.548 19.000 0.084 0.000 0.812 136 A HN 0.328 nan 8.150 nan 0.000 0.450 137 V N 0.336 120.241 119.914 -0.015 0.000 2.256 137 V HA -0.231 3.889 4.120 0.000 0.000 0.240 137 V C 2.131 178.192 176.094 -0.055 0.000 1.036 137 V CA 2.041 64.315 62.300 -0.044 0.000 1.008 137 V CB -1.347 30.460 31.823 -0.028 0.000 0.648 137 V HN 0.595 nan 8.190 nan 0.000 0.453 138 N N 0.206 118.890 118.700 -0.026 0.000 2.036 138 N HA -0.183 4.557 4.740 0.000 0.000 0.195 138 N C 1.922 177.426 175.510 -0.010 0.000 1.037 138 N CA 1.462 54.509 53.050 -0.005 0.000 0.855 138 N CB -0.280 38.217 38.487 0.017 0.000 1.033 138 N HN 0.313 nan 8.380 nan 0.000 0.423 139 L N 0.515 121.711 121.223 -0.044 0.000 2.089 139 L HA -0.225 4.115 4.340 0.000 0.000 0.213 139 L C 1.908 178.779 176.870 0.002 0.000 1.079 139 L CA 1.038 55.831 54.840 -0.078 0.000 0.758 139 L CB -0.373 41.670 42.059 -0.026 0.000 0.891 139 L HN 0.265 nan 8.230 nan 0.000 0.433 140 A N -0.966 121.781 122.820 -0.122 0.000 2.302 140 A HA 0.021 4.341 4.320 0.000 0.000 0.219 140 A C 0.973 178.320 177.584 -0.396 0.000 1.243 140 A CA 0.232 51.988 52.037 -0.467 0.000 0.856 140 A CB -0.200 18.388 19.000 -0.687 0.000 0.893 140 A HN 0.266 nan 8.150 nan 0.000 0.491 141 K N 0.917 121.267 120.400 -0.083 0.000 3.082 141 K HA 0.321 4.641 4.320 0.000 0.000 0.203 141 K C -0.605 176.099 176.600 0.172 0.000 1.177 141 K CA -0.103 56.199 56.287 0.026 0.000 1.041 141 K CB 0.736 33.250 32.500 0.024 0.000 1.312 141 K HN 0.314 nan 8.250 nan 0.000 0.526 142 S N 0.429 116.286 115.700 0.262 0.000 2.768 142 S HA 0.360 4.830 4.470 0.000 0.000 0.300 142 S C 0.740 175.544 174.600 0.339 0.000 1.122 142 S CA -0.943 57.511 58.200 0.425 0.000 0.995 142 S CB 1.715 65.289 63.200 0.623 0.000 1.195 142 S HN 0.449 nan 8.310 nan 0.000 0.547 143 R N -0.693 120.023 120.500 0.359 0.000 2.437 143 R HA 0.085 4.425 4.340 0.000 0.000 0.257 143 R C 0.966 177.447 176.300 0.301 0.000 0.927 143 R CA 0.007 56.257 56.100 0.249 0.000 1.078 143 R CB -0.135 30.276 30.300 0.186 0.000 1.161 143 R HN 0.752 nan 8.270 nan 0.000 0.529 144 W N 0.626 122.057 121.300 0.218 0.000 2.480 144 W HA -0.075 4.585 4.660 0.000 0.000 0.299 144 W C 1.503 178.104 176.519 0.135 0.000 1.187 144 W CA 1.004 58.460 57.345 0.186 0.000 1.347 144 W CB -0.781 28.835 29.460 0.260 0.000 1.121 144 W HN 0.082 nan 8.180 nan 0.000 0.533 145 Y N 1.694 121.933 120.300 -0.102 0.000 2.352 145 Y HA -0.128 4.422 4.550 -0.000 0.000 0.292 145 Y C 1.769 177.562 175.900 -0.178 0.000 1.136 145 Y CA 2.464 60.365 58.100 -0.331 0.000 1.227 145 Y CB -0.634 37.718 38.460 -0.180 0.000 0.991 145 Y HN 0.084 nan 8.280 nan 0.000 0.545 146 N N -0.885 117.811 118.700 -0.005 0.000 2.424 146 N HA -0.095 4.645 4.740 0.000 0.000 0.178 146 N C 1.162 176.622 175.510 -0.083 0.000 1.060 146 N CA 0.437 53.471 53.050 -0.027 0.000 0.901 146 N CB 0.073 38.606 38.487 0.076 0.000 0.979 146 N HN 0.218 nan 8.380 nan 0.000 0.451 147 Q N 0.584 120.335 119.800 -0.082 0.000 2.217 147 Q HA 0.087 4.427 4.340 0.000 0.000 0.217 147 Q C -0.266 175.668 176.000 -0.110 0.000 0.844 147 Q CA 0.442 56.208 55.803 -0.062 0.000 0.957 147 Q CB 0.588 29.334 28.738 0.012 0.000 1.127 147 Q HN 0.220 nan 8.270 nan 0.000 0.503 148 T N -4.367 110.050 114.554 -0.228 0.000 4.314 148 T HA 0.310 4.660 4.350 0.000 0.000 0.262 148 T C -2.337 172.098 174.700 -0.440 0.000 0.939 148 T CA -0.886 61.063 62.100 -0.252 0.000 1.179 148 T CB 0.401 69.166 68.868 -0.170 0.000 0.973 148 T HN -0.153 nan 8.240 nan 0.000 0.525 149 P HA -0.284 nan 4.420 nan 0.000 0.219 149 P C 1.358 178.309 177.300 -0.580 0.000 1.153 149 P CA 2.122 64.686 63.100 -0.893 0.000 0.865 149 P CB -0.183 31.104 31.700 -0.688 0.000 0.788 150 N N -0.198 118.289 118.700 -0.355 0.000 2.020 150 N HA -0.259 4.481 4.740 0.000 0.000 0.199 150 N C 1.853 177.229 175.510 -0.223 0.000 1.059 150 N CA 1.357 54.268 53.050 -0.231 0.000 0.877 150 N CB -1.064 37.329 38.487 -0.157 0.000 1.078 150 N HN 0.024 nan 8.380 nan 0.000 0.452 151 R N 0.681 121.061 120.500 -0.199 0.000 2.081 151 R HA -0.055 4.285 4.340 0.000 0.000 0.235 151 R C 2.303 178.516 176.300 -0.144 0.000 1.131 151 R CA 1.394 57.427 56.100 -0.112 0.000 0.960 151 R CB -0.528 29.765 30.300 -0.012 0.000 0.856 151 R HN 0.415 nan 8.270 nan 0.000 0.436 152 A N 1.499 124.062 122.820 -0.429 0.000 1.948 152 A HA -0.212 4.108 4.320 0.000 0.000 0.220 152 A C 2.004 179.465 177.584 -0.204 0.000 1.177 152 A CA 1.612 53.214 52.037 -0.726 0.000 0.636 152 A CB -0.448 17.852 19.000 -1.166 0.000 0.815 152 A HN 0.286 nan 8.150 nan 0.000 0.449 153 K N -0.591 119.733 120.400 -0.127 0.000 2.026 153 K HA -0.137 4.183 4.320 0.000 0.000 0.208 153 K C 2.316 178.932 176.600 0.027 0.000 1.048 153 K CA 1.612 57.911 56.287 0.020 0.000 0.929 153 K CB -0.254 32.230 32.500 -0.028 0.000 0.713 153 K HN 0.512 nan 8.250 nan 0.000 0.439 154 R N 0.353 120.844 120.500 -0.016 0.000 2.070 154 R HA -0.102 4.238 4.340 0.000 0.000 0.232 154 R C 2.440 178.843 176.300 0.173 0.000 1.138 154 R CA 1.427 57.538 56.100 0.018 0.000 0.936 154 R CB -0.733 29.461 30.300 -0.177 0.000 0.839 154 R HN -0.041 nan 8.270 nan 0.000 0.429 155 V N 1.716 121.767 119.914 0.228 0.000 2.252 155 V HA -0.310 3.810 4.120 0.000 0.000 0.249 155 V C 2.342 178.512 176.094 0.127 0.000 1.056 155 V CA 2.057 64.460 62.300 0.171 0.000 1.022 155 V CB -0.581 31.432 31.823 0.317 0.000 0.641 155 V HN 0.309 nan 8.190 nan 0.000 0.445 156 I N 0.007 120.749 120.570 0.287 0.000 2.118 156 I HA -0.326 3.845 4.170 0.000 0.000 0.241 156 I C 2.672 178.908 176.117 0.197 0.000 1.070 156 I CA 2.409 63.904 61.300 0.325 0.000 1.327 156 I CB -0.603 37.542 38.000 0.241 0.000 1.034 156 I HN 0.373 nan 8.210 nan 0.000 0.405 157 T N -0.490 114.133 114.554 0.116 0.000 3.035 157 T HA -0.100 4.250 4.350 0.000 0.000 0.268 157 T C 1.694 176.409 174.700 0.025 0.000 1.109 157 T CA 1.740 63.881 62.100 0.068 0.000 1.119 157 T CB -0.203 68.694 68.868 0.049 0.000 0.900 157 T HN 0.370 nan 8.240 nan 0.000 0.503 158 T N 1.088 115.647 114.554 0.008 0.000 2.777 158 T HA 0.021 4.371 4.350 0.000 0.000 0.266 158 T C 1.365 175.946 174.700 -0.198 0.000 1.040 158 T CA 0.879 62.911 62.100 -0.113 0.000 1.141 158 T CB -0.448 68.331 68.868 -0.148 0.000 0.868 158 T HN 0.338 nan 8.240 nan 0.000 0.444 159 F N 1.563 121.427 119.950 -0.143 0.000 2.216 159 F HA 0.042 4.569 4.527 -0.000 0.000 0.300 159 F C 2.483 178.106 175.800 -0.295 0.000 1.085 159 F CA 0.563 58.431 58.000 -0.219 0.000 1.326 159 F CB -0.385 38.574 39.000 -0.068 0.000 1.027 159 F HN 0.008 nan 8.300 nan 0.000 0.497 160 R N -0.116 120.404 120.500 0.033 0.000 2.056 160 R HA -0.139 4.201 4.340 0.000 0.000 0.227 160 R C 2.516 178.746 176.300 -0.116 0.000 1.149 160 R CA 2.174 58.284 56.100 0.018 0.000 0.937 160 R CB -0.660 29.677 30.300 0.062 0.000 0.835 160 R HN 0.363 nan 8.270 nan 0.000 0.430 161 T N -3.064 111.417 114.554 -0.122 0.000 2.770 161 T HA 0.051 4.401 4.350 0.000 0.000 0.263 161 T C 1.413 175.971 174.700 -0.238 0.000 1.039 161 T CA 1.265 63.287 62.100 -0.130 0.000 1.142 161 T CB -0.192 68.624 68.868 -0.087 0.000 0.868 161 T HN 0.524 nan 8.240 nan 0.000 0.435 162 G N 1.011 109.603 108.800 -0.347 0.000 2.130 162 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 162 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 162 G C 0.282 174.981 174.900 -0.336 0.000 0.999 162 G CA 0.876 45.732 45.100 -0.406 0.000 0.686 162 G HN 1.263 nan 8.290 nan 0.000 0.515 163 T N -4.535 109.837 114.554 -0.304 0.000 2.676 163 T HA 0.663 5.013 4.350 0.000 0.000 0.269 163 T C 0.297 174.830 174.700 -0.278 0.000 0.952 163 T CA -0.137 61.831 62.100 -0.219 0.000 1.040 163 T CB 1.316 70.153 68.868 -0.052 0.000 1.352 163 T HN 0.396 nan 8.240 nan 0.000 0.554 164 W N -0.313 120.971 121.300 -0.025 0.000 2.702 164 W HA 0.304 4.964 4.660 -0.000 0.000 0.369 164 W C 0.703 177.259 176.519 0.062 0.000 0.987 164 W CA -0.490 56.861 57.345 0.010 0.000 1.702 164 W CB 0.305 29.763 29.460 -0.003 0.000 1.138 164 W HN 0.680 nan 8.180 nan 0.000 0.552 165 D N 1.003 121.542 120.400 0.232 0.000 2.362 165 D HA -0.217 4.423 4.640 0.000 0.000 0.215 165 D C 2.101 178.477 176.300 0.127 0.000 0.978 165 D CA 1.575 55.663 54.000 0.148 0.000 0.921 165 D CB -0.137 40.713 40.800 0.083 0.000 0.895 165 D HN 0.204 nan 8.370 nan 0.000 0.494 166 A N -0.576 122.351 122.820 0.178 0.000 2.072 166 A HA -0.000 4.320 4.320 0.000 0.000 0.216 166 A C 0.092 177.644 177.584 -0.054 0.000 1.156 166 A CA 0.337 52.414 52.037 0.066 0.000 0.701 166 A CB -0.040 19.011 19.000 0.084 0.000 0.816 166 A HN 0.170 nan 8.150 nan 0.000 0.458 167 Y N 0.171 120.527 120.300 0.092 0.000 2.478 167 Y HA 0.609 5.159 4.550 0.000 0.000 0.329 167 Y C 0.317 176.221 175.900 0.007 0.000 0.967 167 Y CA -0.924 57.205 58.100 0.048 0.000 1.255 167 Y CB 0.833 39.327 38.460 0.056 0.000 1.103 167 Y HN -0.007 nan 8.280 nan 0.000 0.497 168 K N 0.000 120.437 120.400 0.062 0.000 2.780 168 K HA 0.000 4.320 4.320 0.000 0.000 0.191 168 K CA 0.000 56.305 56.287 0.030 0.000 0.838 168 K CB 0.000 32.507 32.500 0.011 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543