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 1f1b_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 0.000 176.195 176.300 -0.175 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.671 32.600 0.119 0.000 1.302 2 T N 1.265 115.652 114.554 -0.279 0.000 2.940 2 T HA 0.428 4.778 4.350 -0.000 0.000 0.309 2 T C -0.463 173.843 174.700 -0.656 0.000 1.056 2 T CA 0.553 62.480 62.100 -0.288 0.000 1.137 2 T CB 0.057 68.827 68.868 -0.164 0.000 0.976 2 T HN 0.448 nan 8.240 nan 0.000 0.547 3 H N 0.428 119.499 119.070 0.003 0.000 3.128 3 H HA 0.438 4.994 4.556 -0.000 0.000 0.336 3 H C -1.130 174.198 175.328 -0.001 0.000 1.026 3 H CA -0.682 55.367 56.048 0.001 0.000 1.376 3 H CB 1.357 31.119 29.762 0.001 0.000 1.882 3 H HN 0.572 nan 8.280 nan 0.000 0.479 4 D N 2.069 122.525 120.400 0.093 0.000 2.764 4 D HA 0.085 4.725 4.640 -0.000 0.000 0.227 4 D C -0.591 175.732 176.300 0.037 0.000 1.347 4 D CA -0.147 53.884 54.000 0.053 0.000 0.953 4 D CB 1.812 42.628 40.800 0.027 0.000 1.476 4 D HN 0.729 nan 8.370 nan 0.000 0.585 5 N N 2.619 121.338 118.700 0.031 0.000 2.672 5 N HA 0.033 4.773 4.740 -0.000 0.000 0.229 5 N C -0.575 174.943 175.510 0.013 0.000 1.043 5 N CA -0.085 52.977 53.050 0.020 0.000 0.932 5 N CB 0.729 39.226 38.487 0.016 0.000 1.500 5 N HN 0.200 nan 8.380 nan 0.000 0.445 6 K N 1.859 122.267 120.400 0.013 0.000 2.463 6 K HA 0.326 4.646 4.320 -0.000 0.000 0.255 6 K C -0.687 175.919 176.600 0.011 0.000 0.942 6 K CA -0.542 55.751 56.287 0.009 0.000 0.814 6 K CB 2.737 35.239 32.500 0.005 0.000 1.122 6 K HN 0.130 nan 8.250 nan 0.000 0.425 7 L N 2.924 124.153 121.223 0.010 0.000 2.529 7 L HA -0.145 4.195 4.340 -0.000 0.000 0.287 7 L C 1.117 177.993 176.870 0.010 0.000 1.241 7 L CA 1.064 55.910 54.840 0.010 0.000 0.857 7 L CB 0.173 42.236 42.059 0.006 0.000 1.113 7 L HN 0.759 nan 8.230 nan 0.000 0.504 8 Q N 1.810 121.617 119.800 0.013 0.000 2.781 8 Q HA 0.662 5.002 4.340 -0.000 0.000 0.364 8 Q C -1.685 174.323 176.000 0.014 0.000 0.717 8 Q CA -0.852 54.958 55.803 0.012 0.000 0.884 8 Q CB 2.128 30.874 28.738 0.013 0.000 1.208 8 Q HN 0.267 nan 8.270 nan 0.000 0.502 9 V N -0.562 119.361 119.914 0.015 0.000 2.614 9 V HA 0.599 4.719 4.120 -0.000 0.000 0.281 9 V C -1.368 174.739 176.094 0.023 0.000 1.031 9 V CA -0.450 61.862 62.300 0.019 0.000 0.899 9 V CB 1.022 32.855 31.823 0.016 0.000 1.037 9 V HN 0.855 nan 8.190 nan 0.000 0.456 10 E N 2.754 122.973 120.200 0.032 0.000 3.191 10 E HA 0.743 5.092 4.350 -0.000 0.000 0.303 10 E C -0.502 176.130 176.600 0.053 0.000 1.197 10 E CA 0.466 56.886 56.400 0.033 0.000 0.901 10 E CB 1.044 30.755 29.700 0.018 0.000 1.446 10 E HN 1.141 nan 8.360 nan 0.000 0.385 11 A N 2.144 125.008 122.820 0.073 0.000 2.485 11 A HA 0.996 5.316 4.320 -0.000 0.000 0.292 11 A C -0.917 176.747 177.584 0.132 0.000 1.147 11 A CA -0.807 51.304 52.037 0.122 0.000 0.750 11 A CB 0.957 20.047 19.000 0.151 0.000 1.331 11 A HN 0.463 nan 8.150 nan 0.000 0.419 12 I N -2.275 118.392 120.570 0.161 0.000 2.828 12 I HA 0.393 4.563 4.170 -0.000 0.000 0.295 12 I C 0.135 176.073 176.117 -0.299 0.000 1.459 12 I CA -0.829 60.470 61.300 -0.002 0.000 1.015 12 I CB 1.885 39.850 38.000 -0.057 0.000 1.345 12 I HN 0.789 nan 8.210 nan 0.000 0.449 13 K N 3.380 123.348 120.400 -0.720 0.000 2.005 13 K HA 0.208 4.528 4.320 -0.000 0.000 0.214 13 K C 1.001 177.314 176.600 -0.478 0.000 1.030 13 K CA 0.698 56.279 56.287 -1.176 0.000 0.955 13 K CB 0.247 32.190 32.500 -0.928 0.000 0.767 13 K HN 0.684 nan 8.250 nan 0.000 0.446 14 R N -0.722 119.598 120.500 -0.300 0.000 2.502 14 R HA 0.342 4.682 4.340 -0.000 0.000 0.188 14 R C 0.297 176.456 176.300 -0.235 0.000 1.063 14 R CA -0.013 55.970 56.100 -0.195 0.000 1.174 14 R CB -0.329 29.916 30.300 -0.090 0.000 1.531 14 R HN 0.631 nan 8.270 nan 0.000 0.525 15 G N -0.456 108.145 108.800 -0.331 0.000 2.728 15 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.294 15 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.294 15 G C -0.831 173.808 174.900 -0.434 0.000 1.342 15 G CA -0.497 44.386 45.100 -0.362 0.000 0.866 15 G HN 0.520 nan 8.290 nan 0.000 0.534 16 T N -0.974 113.397 114.554 -0.305 0.000 2.916 16 T HA 0.695 5.045 4.350 -0.000 0.000 0.292 16 T C -0.676 173.953 174.700 -0.118 0.000 1.055 16 T CA -0.190 61.774 62.100 -0.226 0.000 1.009 16 T CB 2.180 70.925 68.868 -0.203 0.000 1.118 16 T HN 1.287 nan 8.240 nan 0.000 0.497 17 V N 2.684 122.554 119.914 -0.074 0.000 2.532 17 V HA 0.398 4.518 4.120 -0.000 0.000 0.294 17 V C -0.639 175.448 176.094 -0.010 0.000 1.036 17 V CA -0.693 61.583 62.300 -0.039 0.000 0.876 17 V CB 1.403 33.207 31.823 -0.032 0.000 1.012 17 V HN 0.766 nan 8.190 nan 0.000 0.432 18 I N 4.116 124.687 120.570 0.001 0.000 2.308 18 I HA 0.307 4.477 4.170 -0.000 0.000 0.293 18 I C -0.044 176.092 176.117 0.032 0.000 1.078 18 I CA 0.253 61.570 61.300 0.028 0.000 1.292 18 I CB 0.588 38.612 38.000 0.040 0.000 1.423 18 I HN 0.542 nan 8.210 nan 0.000 0.493 19 D N 4.690 125.126 120.400 0.060 0.000 2.272 19 D HA 0.328 4.968 4.640 -0.000 0.000 0.247 19 D C 0.439 176.834 176.300 0.160 0.000 0.990 19 D CA 0.076 54.106 54.000 0.050 0.000 0.931 19 D CB 0.732 41.558 40.800 0.044 0.000 1.195 19 D HN 0.526 nan 8.370 nan 0.000 0.477 20 H N 0.572 119.644 119.070 0.004 0.000 3.151 20 H HA -0.151 4.405 4.556 0.000 0.000 0.230 20 H C -0.174 175.168 175.328 0.023 0.000 1.186 20 H CA 0.280 56.335 56.048 0.012 0.000 1.124 20 H CB -1.613 28.157 29.762 0.013 0.000 1.208 20 H HN 0.429 nan 8.280 nan 0.000 0.318 21 I N 3.305 123.931 120.570 0.093 0.000 2.581 21 I HA 0.017 4.187 4.170 -0.000 0.000 0.285 21 I C -1.778 174.380 176.117 0.068 0.000 1.129 21 I CA -1.129 60.222 61.300 0.084 0.000 1.397 21 I CB 0.395 38.432 38.000 0.062 0.000 1.399 21 I HN -0.188 nan 8.210 nan 0.000 0.537 22 P HA -0.003 nan 4.420 nan 0.000 0.265 22 P C -0.285 177.048 177.300 0.055 0.000 1.193 22 P CA -0.138 63.001 63.100 0.066 0.000 0.765 22 P CB 0.572 32.315 31.700 0.071 0.000 0.823 23 A N 4.114 126.958 122.820 0.040 0.000 2.616 23 A HA -0.158 4.162 4.320 -0.000 0.000 0.242 23 A C 1.122 178.733 177.584 0.044 0.000 0.987 23 A CA 0.758 52.815 52.037 0.033 0.000 0.800 23 A CB -0.414 18.600 19.000 0.023 0.000 0.883 23 A HN 0.704 nan 8.150 nan 0.000 0.496 24 Q N -0.090 119.737 119.800 0.045 0.000 3.374 24 Q HA -0.257 4.083 4.340 -0.000 0.000 0.194 24 Q C 1.237 177.289 176.000 0.088 0.000 2.268 24 Q CA 1.973 57.814 55.803 0.063 0.000 0.784 24 Q CB -1.989 26.783 28.738 0.057 0.000 0.709 24 Q HN 0.858 nan 8.270 nan 0.000 0.836 25 I N 0.801 121.417 120.570 0.077 0.000 2.315 25 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 25 I C 2.427 178.562 176.117 0.031 0.000 1.125 25 I CA 2.006 63.348 61.300 0.070 0.000 1.392 25 I CB -1.707 36.354 38.000 0.101 0.000 1.065 25 I HN 0.415 nan 8.210 nan 0.000 0.424 26 G N 0.421 109.253 108.800 0.053 0.000 2.442 26 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.219 26 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.219 26 G C 1.646 176.583 174.900 0.062 0.000 1.141 26 G CA 0.514 45.642 45.100 0.046 0.000 0.763 26 G HN 0.348 nan 8.290 nan 0.000 0.554 27 F N 1.514 121.425 119.950 -0.064 0.000 2.163 27 F HA 0.169 4.696 4.527 -0.000 0.000 0.297 27 F C 2.611 178.337 175.800 -0.123 0.000 1.094 27 F CA 1.207 59.160 58.000 -0.077 0.000 1.290 27 F CB -0.207 38.758 39.000 -0.057 0.000 1.017 27 F HN 0.035 nan 8.300 nan 0.000 0.483 28 K N 0.486 120.750 120.400 -0.226 0.000 1.991 28 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 28 K C 2.052 178.310 176.600 -0.571 0.000 1.049 28 K CA 2.167 58.209 56.287 -0.408 0.000 0.932 28 K CB -0.807 31.541 32.500 -0.255 0.000 0.717 28 K HN 0.316 nan 8.250 nan 0.000 0.441 29 L N 1.133 122.043 121.223 -0.521 0.000 2.261 29 L HA -0.198 4.142 4.340 -0.000 0.000 0.216 29 L C 2.345 178.938 176.870 -0.462 0.000 1.114 29 L CA 0.627 55.092 54.840 -0.626 0.000 0.777 29 L CB -0.463 41.422 42.059 -0.289 0.000 0.910 29 L HN 0.166 nan 8.230 nan 0.000 0.440 30 L N -0.736 120.269 121.223 -0.362 0.000 2.046 30 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 30 L C 2.749 179.435 176.870 -0.306 0.000 1.077 30 L CA 1.791 56.471 54.840 -0.267 0.000 0.747 30 L CB -0.235 41.683 42.059 -0.235 0.000 0.896 30 L HN 0.378 nan 8.230 nan 0.000 0.432 31 S N -1.182 114.251 115.700 -0.445 0.000 2.371 31 S HA -0.108 4.362 4.470 -0.000 0.000 0.219 31 S C 1.866 176.266 174.600 -0.333 0.000 1.040 31 S CA 0.284 58.267 58.200 -0.362 0.000 0.958 31 S CB -0.796 62.154 63.200 -0.418 0.000 0.860 31 S HN 0.130 nan 8.310 nan 0.000 0.487 32 L N 1.424 122.342 121.223 -0.509 0.000 1.991 32 L HA -0.081 4.259 4.340 -0.000 0.000 0.221 32 L C 1.894 178.558 176.870 -0.343 0.000 1.079 32 L CA 1.933 56.427 54.840 -0.576 0.000 0.778 32 L CB -0.834 40.543 42.059 -1.137 0.000 0.893 32 L HN 0.449 nan 8.230 nan 0.000 0.437 33 F N -1.329 118.543 119.950 -0.130 0.000 2.732 33 F HA 0.152 4.679 4.527 -0.000 0.000 0.303 33 F C 1.085 176.848 175.800 -0.062 0.000 1.110 33 F CA -0.452 57.502 58.000 -0.076 0.000 1.355 33 F CB -0.209 38.750 39.000 -0.068 0.000 1.081 33 F HN -0.071 nan 8.300 nan 0.000 0.565 34 K N 1.014 121.422 120.400 0.014 0.000 3.012 34 K HA -0.229 4.091 4.320 -0.000 0.000 0.259 34 K C 0.803 177.413 176.600 0.016 0.000 0.989 34 K CA 0.108 56.392 56.287 -0.005 0.000 0.728 34 K CB -1.723 30.784 32.500 0.010 0.000 1.260 34 K HN 0.486 nan 8.250 nan 0.000 0.480 35 L N -1.204 120.033 121.223 0.024 0.000 2.353 35 L HA -0.150 4.190 4.340 -0.000 0.000 0.220 35 L C 2.373 179.247 176.870 0.008 0.000 1.133 35 L CA 1.637 56.495 54.840 0.029 0.000 0.798 35 L CB -0.501 41.581 42.059 0.038 0.000 0.922 35 L HN 0.281 nan 8.230 nan 0.000 0.445 36 T N -0.832 113.717 114.554 -0.009 0.000 3.054 36 T HA -0.024 4.326 4.350 -0.000 0.000 0.259 36 T C 1.016 175.716 174.700 -0.000 0.000 1.092 36 T CA 0.192 62.288 62.100 -0.006 0.000 1.121 36 T CB -0.075 68.785 68.868 -0.014 0.000 0.912 36 T HN 0.311 nan 8.240 nan 0.000 0.489 37 E N 2.459 122.659 120.200 0.000 0.000 2.222 37 E HA 0.147 4.497 4.350 -0.000 0.000 0.312 37 E C -0.244 176.362 176.600 0.010 0.000 1.263 37 E CA -0.020 56.383 56.400 0.005 0.000 1.356 37 E CB -0.026 29.677 29.700 0.004 0.000 1.180 37 E HN 0.209 nan 8.360 nan 0.000 0.494 38 T N -0.444 114.116 114.554 0.010 0.000 2.853 38 T HA 0.092 4.442 4.350 -0.000 0.000 0.311 38 T C -0.359 174.346 174.700 0.010 0.000 1.307 38 T CA -0.640 61.467 62.100 0.012 0.000 1.019 38 T CB 1.804 70.680 68.868 0.014 0.000 1.264 38 T HN -0.038 nan 8.240 nan 0.000 0.497 39 D N 0.800 121.206 120.400 0.010 0.000 2.340 39 D HA 0.195 4.835 4.640 -0.000 0.000 0.220 39 D C 0.299 176.604 176.300 0.008 0.000 1.039 39 D CA 0.343 54.348 54.000 0.009 0.000 0.866 39 D CB 0.367 41.173 40.800 0.009 0.000 0.913 39 D HN 0.260 nan 8.370 nan 0.000 0.523 40 Q N 0.694 120.499 119.800 0.008 0.000 2.332 40 Q HA 0.176 4.516 4.340 -0.000 0.000 0.263 40 Q C -0.286 175.714 176.000 0.000 0.000 0.979 40 Q CA 0.078 55.884 55.803 0.004 0.000 0.885 40 Q CB 0.546 29.287 28.738 0.006 0.000 1.218 40 Q HN 0.020 nan 8.270 nan 0.000 0.405 41 R N 3.089 123.587 120.500 -0.004 0.000 2.473 41 R HA 0.102 4.442 4.340 -0.000 0.000 0.315 41 R C -0.329 175.966 176.300 -0.009 0.000 0.972 41 R CA 0.449 56.546 56.100 -0.005 0.000 1.047 41 R CB -0.008 30.289 30.300 -0.006 0.000 0.932 41 R HN 0.576 nan 8.270 nan 0.000 0.411 42 I N 1.967 122.535 120.570 -0.004 0.000 2.693 42 I HA 0.332 4.502 4.170 -0.000 0.000 0.303 42 I C -0.083 176.033 176.117 -0.002 0.000 1.025 42 I CA -0.751 60.546 61.300 -0.005 0.000 1.086 42 I CB 2.459 40.460 38.000 0.001 0.000 1.268 42 I HN 0.556 nan 8.210 nan 0.000 0.440 43 T N 2.803 117.354 114.554 -0.005 0.000 3.187 43 T HA 0.601 4.951 4.350 -0.000 0.000 0.328 43 T C -0.657 174.041 174.700 -0.004 0.000 0.951 43 T CA -0.484 61.614 62.100 -0.003 0.000 1.049 43 T CB 0.436 69.301 68.868 -0.006 0.000 1.015 43 T HN 0.204 nan 8.240 nan 0.000 0.461 44 I N 1.919 122.491 120.570 0.003 0.000 2.488 44 I HA 0.684 4.854 4.170 -0.000 0.000 0.299 44 I C 0.985 177.101 176.117 -0.002 0.000 0.984 44 I CA -0.549 60.755 61.300 0.006 0.000 1.250 44 I CB 1.557 39.572 38.000 0.025 0.000 1.389 44 I HN 0.889 nan 8.210 nan 0.000 0.488 45 G N 6.219 115.015 108.800 -0.007 0.000 4.566 45 G HA2 0.477 4.437 3.960 -0.000 0.000 0.307 45 G HA3 0.477 4.437 3.960 -0.000 0.000 0.307 45 G C -0.376 174.515 174.900 -0.016 0.000 1.383 45 G CA -0.436 44.654 45.100 -0.016 0.000 0.910 45 G HN 0.387 nan 8.290 nan 0.000 0.538 46 L N 0.423 121.640 121.223 -0.009 0.000 2.525 46 L HA 0.087 4.427 4.340 -0.000 0.000 0.278 46 L C 1.198 178.057 176.870 -0.019 0.000 1.218 46 L CA 0.192 55.027 54.840 -0.008 0.000 0.878 46 L CB 0.131 42.182 42.059 -0.013 0.000 1.127 46 L HN 0.601 nan 8.230 nan 0.000 0.492 47 N N -0.760 117.930 118.700 -0.016 0.000 2.900 47 N HA -0.206 4.534 4.740 -0.000 0.000 0.240 47 N C -0.286 175.210 175.510 -0.023 0.000 0.953 47 N CA 0.805 53.844 53.050 -0.018 0.000 0.950 47 N CB -1.110 37.364 38.487 -0.021 0.000 1.102 47 N HN 0.556 nan 8.380 nan 0.000 0.593 48 L N -0.884 120.322 121.223 -0.029 0.000 2.530 48 L HA 0.463 4.803 4.340 -0.000 0.000 0.273 48 L C -2.344 174.501 176.870 -0.042 0.000 1.141 48 L CA -1.314 53.505 54.840 -0.036 0.000 0.905 48 L CB -0.113 41.920 42.059 -0.043 0.000 1.202 48 L HN -0.168 nan 8.230 nan 0.000 0.473 49 P HA 0.371 nan 4.420 nan 0.000 0.271 49 P C -0.740 176.536 177.300 -0.040 0.000 1.218 49 P CA -0.200 62.882 63.100 -0.030 0.000 0.780 49 P CB 1.214 32.903 31.700 -0.018 0.000 0.901 50 S N 0.728 116.403 115.700 -0.042 0.000 2.570 50 S HA 0.560 5.030 4.470 -0.000 0.000 0.286 50 S C 0.012 174.597 174.600 -0.026 0.000 1.143 50 S CA 0.101 58.273 58.200 -0.047 0.000 0.921 50 S CB 1.158 64.299 63.200 -0.098 0.000 1.108 50 S HN 0.937 nan 8.310 nan 0.000 0.456 51 G N 3.392 112.191 108.800 -0.000 0.000 2.581 51 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.291 51 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.291 51 G C 0.713 175.628 174.900 0.025 0.000 1.277 51 G CA 0.853 45.966 45.100 0.023 0.000 0.959 51 G HN 0.885 nan 8.290 nan 0.000 0.554 52 E N 0.125 120.348 120.200 0.039 0.000 2.358 52 E HA -0.008 4.342 4.350 -0.000 0.000 0.195 52 E C 2.458 179.083 176.600 0.042 0.000 1.010 52 E CA 1.498 57.920 56.400 0.037 0.000 0.856 52 E CB -0.210 29.513 29.700 0.039 0.000 0.795 52 E HN 0.692 nan 8.360 nan 0.000 0.504 53 M N 0.654 120.287 119.600 0.055 0.000 2.394 53 M HA 0.060 4.540 4.480 -0.000 0.000 0.264 53 M C 1.255 177.570 176.300 0.026 0.000 1.073 53 M CA 1.401 56.737 55.300 0.060 0.000 1.111 53 M CB -0.129 32.530 32.600 0.097 0.000 1.401 53 M HN 0.260 nan 8.290 nan 0.000 0.448 54 G N 1.147 109.953 108.800 0.011 0.000 2.629 54 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.313 54 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.313 54 G C 0.082 174.976 174.900 -0.011 0.000 1.217 54 G CA 0.487 45.588 45.100 0.001 0.000 0.994 54 G HN 0.644 nan 8.290 nan 0.000 0.549 55 R N 1.996 122.493 120.500 -0.004 0.000 2.446 55 R HA 0.350 4.690 4.340 -0.000 0.000 0.314 55 R C 1.096 177.391 176.300 -0.007 0.000 1.003 55 R CA 1.233 57.328 56.100 -0.008 0.000 1.018 55 R CB -0.030 30.270 30.300 -0.000 0.000 0.945 55 R HN 0.809 nan 8.270 nan 0.000 0.419 56 K N 2.721 123.108 120.400 -0.023 0.000 1.728 56 K HA 0.504 4.824 4.320 -0.000 0.000 0.279 56 K C -0.969 175.620 176.600 -0.019 0.000 0.920 56 K CA -0.956 55.316 56.287 -0.025 0.000 0.809 56 K CB 0.967 33.420 32.500 -0.078 0.000 2.860 56 K HN 0.341 nan 8.250 nan 0.000 1.027 57 D N -0.475 119.908 120.400 -0.027 0.000 2.648 57 D HA 0.467 5.107 4.640 -0.000 0.000 0.244 57 D C -1.702 174.581 176.300 -0.029 0.000 1.244 57 D CA -0.510 53.483 54.000 -0.013 0.000 0.772 57 D CB 2.765 43.575 40.800 0.017 0.000 1.379 57 D HN 0.439 nan 8.370 nan 0.000 0.428 58 L N 1.471 122.681 121.223 -0.022 0.000 2.611 58 L HA 0.475 4.815 4.340 -0.000 0.000 0.260 58 L C -1.658 175.203 176.870 -0.015 0.000 0.924 58 L CA -0.429 54.393 54.840 -0.030 0.000 0.901 58 L CB 1.729 43.752 42.059 -0.061 0.000 1.369 58 L HN 0.370 nan 8.230 nan 0.000 0.415 59 I N 4.464 125.029 120.570 -0.009 0.000 2.537 59 I HA 0.300 4.470 4.170 -0.000 0.000 0.276 59 I C -0.558 175.549 176.117 -0.016 0.000 1.063 59 I CA -0.592 60.705 61.300 -0.006 0.000 1.144 59 I CB 1.393 39.397 38.000 0.006 0.000 1.252 59 I HN 0.448 nan 8.210 nan 0.000 0.480 60 K N 6.749 127.135 120.400 -0.022 0.000 2.312 60 K HA 0.529 4.849 4.320 -0.000 0.000 0.287 60 K C -0.626 175.954 176.600 -0.033 0.000 1.062 60 K CA 0.028 56.295 56.287 -0.032 0.000 0.934 60 K CB 1.017 33.501 32.500 -0.028 0.000 1.027 60 K HN 0.492 nan 8.250 nan 0.000 0.478 61 I N 2.270 122.810 120.570 -0.050 0.000 2.382 61 I HA 0.177 4.347 4.170 -0.000 0.000 0.285 61 I C 0.111 176.181 176.117 -0.080 0.000 1.007 61 I CA -0.733 60.537 61.300 -0.051 0.000 1.142 61 I CB 1.473 39.445 38.000 -0.046 0.000 1.289 61 I HN 0.580 nan 8.210 nan 0.000 0.453 62 E N 5.187 125.350 120.200 -0.062 0.000 2.354 62 E HA 0.106 4.456 4.350 -0.000 0.000 0.269 62 E C -0.117 176.439 176.600 -0.073 0.000 1.036 62 E CA -0.311 56.043 56.400 -0.077 0.000 0.876 62 E CB 0.478 30.147 29.700 -0.052 0.000 1.009 62 E HN 0.545 nan 8.360 nan 0.000 0.416 63 N N 1.846 120.489 118.700 -0.095 0.000 2.698 63 N HA -0.180 4.560 4.740 -0.000 0.000 0.258 63 N C -1.621 173.893 175.510 0.007 0.000 0.978 63 N CA 1.388 54.415 53.050 -0.038 0.000 0.777 63 N CB -0.784 37.713 38.487 0.017 0.000 0.907 63 N HN 0.296 nan 8.380 nan 0.000 0.543 64 T N 0.232 114.720 114.554 -0.111 0.000 2.952 64 T HA 0.633 4.983 4.350 -0.000 0.000 0.305 64 T C -0.784 173.827 174.700 -0.148 0.000 1.064 64 T CA -0.474 61.620 62.100 -0.009 0.000 1.008 64 T CB 1.058 69.916 68.868 -0.017 0.000 1.078 64 T HN 0.048 nan 8.240 nan 0.000 0.459 65 F N 1.835 121.779 119.950 -0.010 0.000 2.532 65 F HA 0.689 5.216 4.527 -0.000 0.000 0.321 65 F C -0.105 175.688 175.800 -0.013 0.000 1.089 65 F CA -1.144 56.849 58.000 -0.011 0.000 0.926 65 F CB 1.313 40.306 39.000 -0.012 0.000 1.168 65 F HN 0.225 nan 8.300 nan 0.000 0.459 66 L N 1.222 122.535 121.223 0.151 0.000 2.331 66 L HA 0.677 5.017 4.340 -0.000 0.000 0.268 66 L C 0.149 177.063 176.870 0.074 0.000 1.015 66 L CA -0.877 54.007 54.840 0.072 0.000 0.807 66 L CB 1.985 44.055 42.059 0.017 0.000 1.293 66 L HN 0.738 nan 8.230 nan 0.000 0.451 67 S N -1.038 114.678 115.700 0.026 0.000 2.758 67 S HA 0.310 4.780 4.470 -0.000 0.000 0.292 67 S C 0.586 175.186 174.600 -0.000 0.000 1.131 67 S CA -0.728 57.482 58.200 0.016 0.000 0.997 67 S CB 1.597 64.796 63.200 -0.001 0.000 1.111 67 S HN 0.624 nan 8.310 nan 0.000 0.552 68 E N 1.032 121.231 120.200 -0.002 0.000 2.038 68 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 68 E C 1.502 178.088 176.600 -0.023 0.000 1.000 68 E CA 1.961 58.356 56.400 -0.007 0.000 0.803 68 E CB -0.239 29.458 29.700 -0.005 0.000 0.750 68 E HN 0.667 nan 8.360 nan 0.000 0.448 69 D N 0.722 121.106 120.400 -0.027 0.000 2.092 69 D HA -0.229 4.411 4.640 -0.000 0.000 0.193 69 D C 2.046 178.301 176.300 -0.076 0.000 0.994 69 D CA 1.204 55.180 54.000 -0.040 0.000 0.828 69 D CB -0.357 40.424 40.800 -0.031 0.000 0.963 69 D HN 0.258 nan 8.370 nan 0.000 0.450 70 Q N 0.501 120.253 119.800 -0.081 0.000 2.045 70 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 70 Q C 2.597 178.493 176.000 -0.174 0.000 0.991 70 Q CA 1.185 56.905 55.803 -0.139 0.000 0.851 70 Q CB -0.110 28.576 28.738 -0.087 0.000 0.911 70 Q HN 0.134 nan 8.270 nan 0.000 0.418 71 V N 1.365 121.224 119.914 -0.093 0.000 2.407 71 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 71 V C 1.353 177.404 176.094 -0.070 0.000 1.055 71 V CA 2.040 64.300 62.300 -0.067 0.000 1.049 71 V CB -0.543 31.267 31.823 -0.023 0.000 0.662 71 V HN 0.353 nan 8.190 nan 0.000 0.455 72 D N -0.577 119.783 120.400 -0.067 0.000 2.178 72 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 72 D C 2.327 178.588 176.300 -0.065 0.000 0.980 72 D CA 0.750 54.721 54.000 -0.049 0.000 0.842 72 D CB -0.265 40.513 40.800 -0.037 0.000 0.948 72 D HN 0.386 nan 8.370 nan 0.000 0.472 73 Q N -0.101 119.604 119.800 -0.157 0.000 2.234 73 Q HA -0.095 4.245 4.340 -0.000 0.000 0.206 73 Q C 2.303 178.240 176.000 -0.106 0.000 0.980 73 Q CA 0.617 56.277 55.803 -0.238 0.000 0.869 73 Q CB -0.183 28.168 28.738 -0.645 0.000 0.912 73 Q HN 0.423 nan 8.270 nan 0.000 0.436 74 L N -0.091 121.085 121.223 -0.078 0.000 2.291 74 L HA -0.051 4.289 4.340 -0.000 0.000 0.214 74 L C 2.365 179.364 176.870 0.215 0.000 1.120 74 L CA 0.514 55.464 54.840 0.183 0.000 0.799 74 L CB -0.523 41.605 42.059 0.114 0.000 0.925 74 L HN 0.085 nan 8.230 nan 0.000 0.446 75 A N 0.120 122.998 122.820 0.098 0.000 1.986 75 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 75 A C 2.142 179.744 177.584 0.030 0.000 1.171 75 A CA 1.478 53.548 52.037 0.054 0.000 0.640 75 A CB -0.584 18.422 19.000 0.009 0.000 0.811 75 A HN 0.360 nan 8.150 nan 0.000 0.451 76 L N -2.328 118.918 121.223 0.039 0.000 2.622 76 L HA 0.016 4.356 4.340 -0.000 0.000 0.233 76 L C 1.207 177.805 176.870 -0.453 0.000 1.156 76 L CA 1.356 56.073 54.840 -0.205 0.000 0.866 76 L CB -0.193 41.723 42.059 -0.239 0.000 0.980 76 L HN 0.548 nan 8.230 nan 0.000 0.448 77 Y N -2.773 117.571 120.300 0.074 0.000 2.856 77 Y HA 0.447 4.997 4.550 0.000 0.000 0.252 77 Y C 1.150 177.084 175.900 0.057 0.000 1.145 77 Y CA -0.092 58.048 58.100 0.065 0.000 1.204 77 Y CB -0.029 38.478 38.460 0.077 0.000 1.403 77 Y HN -0.109 nan 8.280 nan 0.000 0.462 78 A N 2.156 125.130 122.820 0.256 0.000 3.165 78 A HA 0.391 4.711 4.320 -0.000 0.000 0.331 78 A C -2.111 175.537 177.584 0.106 0.000 1.034 78 A CA -1.267 50.865 52.037 0.159 0.000 0.906 78 A CB -0.216 18.880 19.000 0.159 0.000 1.054 78 A HN 0.063 nan 8.150 nan 0.000 0.484 79 P HA -0.247 nan 4.420 nan 0.000 0.213 79 P C 1.302 178.614 177.300 0.021 0.000 1.170 79 P CA 1.493 64.612 63.100 0.032 0.000 0.898 79 P CB 0.128 31.831 31.700 0.005 0.000 0.787 80 Q N 0.678 120.489 119.800 0.018 0.000 2.364 80 Q HA 0.022 4.362 4.340 -0.000 0.000 0.207 80 Q C 0.931 176.933 176.000 0.003 0.000 0.970 80 Q CA 0.680 56.477 55.803 -0.010 0.000 0.888 80 Q CB -1.497 27.234 28.738 -0.011 0.000 0.951 80 Q HN 0.129 nan 8.270 nan 0.000 0.469 81 A N 1.148 124.007 122.820 0.066 0.000 2.483 81 A HA 0.348 4.668 4.320 -0.000 0.000 0.238 81 A C -0.124 177.499 177.584 0.064 0.000 1.070 81 A CA 0.649 52.753 52.037 0.112 0.000 0.770 81 A CB 0.350 19.419 19.000 0.115 0.000 1.008 81 A HN 0.291 nan 8.150 nan 0.000 0.497 82 T N 1.778 116.380 114.554 0.079 0.000 2.937 82 T HA 0.446 4.796 4.350 -0.000 0.000 0.297 82 T C -0.699 174.032 174.700 0.052 0.000 0.991 82 T CA -0.448 61.678 62.100 0.043 0.000 0.990 82 T CB 0.481 69.354 68.868 0.009 0.000 0.991 82 T HN 0.599 nan 8.240 nan 0.000 0.440 83 V N 5.983 125.917 119.914 0.033 0.000 2.585 83 V HA 0.281 4.401 4.120 -0.000 0.000 0.296 83 V C 0.328 176.432 176.094 0.018 0.000 1.035 83 V CA -0.120 62.193 62.300 0.022 0.000 1.084 83 V CB 0.558 32.388 31.823 0.012 0.000 0.953 83 V HN 0.842 nan 8.190 nan 0.000 0.483 84 N N 3.587 122.292 118.700 0.009 0.000 2.362 84 N HA 0.440 5.180 4.740 -0.000 0.000 0.298 84 N C -0.516 174.982 175.510 -0.021 0.000 1.048 84 N CA -0.782 52.273 53.050 0.008 0.000 0.858 84 N CB 1.274 39.773 38.487 0.020 0.000 1.218 84 N HN 0.373 nan 8.380 nan 0.000 0.488 85 R N 2.716 123.210 120.500 -0.010 0.000 2.210 85 R HA 0.345 4.685 4.340 -0.000 0.000 0.338 85 R C 0.021 176.298 176.300 -0.039 0.000 1.062 85 R CA -0.343 55.738 56.100 -0.031 0.000 0.902 85 R CB 0.001 30.320 30.300 0.032 0.000 1.050 85 R HN 0.585 nan 8.270 nan 0.000 0.461 86 I N 1.060 121.567 120.570 -0.105 0.000 3.783 86 I HA 0.378 4.548 4.170 -0.000 0.000 0.272 86 I C 0.169 176.238 176.117 -0.079 0.000 1.329 86 I CA -0.564 60.687 61.300 -0.083 0.000 0.887 86 I CB 0.340 38.271 38.000 -0.116 0.000 1.596 86 I HN 0.571 nan 8.210 nan 0.000 0.712 87 D N 0.929 121.283 120.400 -0.076 0.000 4.229 87 D HA -0.110 4.530 4.640 -0.000 0.000 0.147 87 D C 0.005 176.287 176.300 -0.029 0.000 1.138 87 D CA 0.063 54.039 54.000 -0.040 0.000 1.596 87 D CB -0.493 40.348 40.800 0.068 0.000 4.595 87 D HN 0.772 nan 8.370 nan 0.000 0.737 88 N N 3.471 122.113 118.700 -0.097 0.000 2.725 88 N HA -0.320 4.420 4.740 -0.000 0.000 0.249 88 N C -0.094 175.492 175.510 0.126 0.000 1.103 88 N CA 1.487 54.521 53.050 -0.027 0.000 0.707 88 N CB -0.837 37.689 38.487 0.065 0.000 1.043 88 N HN 0.731 nan 8.380 nan 0.000 0.553 89 Y N -3.716 116.592 120.300 0.014 0.000 4.916 89 Y HA -0.304 4.246 4.550 -0.000 0.000 0.247 89 Y C 0.654 176.564 175.900 0.015 0.000 0.962 89 Y CA 1.462 59.569 58.100 0.012 0.000 1.933 89 Y CB -1.541 36.926 38.460 0.013 0.000 1.451 89 Y HN 0.363 nan 8.280 nan 0.000 0.539 90 E N 0.850 121.131 120.200 0.135 0.000 2.266 90 E HA 0.460 4.810 4.350 -0.000 0.000 0.277 90 E C -0.572 176.064 176.600 0.059 0.000 1.018 90 E CA -0.477 55.979 56.400 0.093 0.000 0.840 90 E CB 1.520 31.268 29.700 0.080 0.000 1.082 90 E HN 0.057 nan 8.360 nan 0.000 0.395 91 V N 7.081 127.028 119.914 0.055 0.000 2.276 91 V HA 0.064 4.184 4.120 -0.000 0.000 0.249 91 V C 0.829 176.947 176.094 0.041 0.000 1.160 91 V CA 0.084 62.409 62.300 0.042 0.000 1.042 91 V CB -0.103 31.748 31.823 0.047 0.000 1.224 91 V HN 0.727 nan 8.190 nan 0.000 0.496 92 V N 5.871 125.810 119.914 0.042 0.000 2.250 92 V HA -0.028 4.092 4.120 -0.000 0.000 0.250 92 V C 1.398 177.519 176.094 0.046 0.000 1.060 92 V CA 2.134 64.466 62.300 0.052 0.000 1.030 92 V CB -0.918 30.951 31.823 0.077 0.000 0.643 92 V HN 1.060 nan 8.190 nan 0.000 0.445 93 G N -0.684 108.141 108.800 0.042 0.000 2.524 93 G HA2 0.320 4.280 3.960 -0.000 0.000 0.306 93 G HA3 0.320 4.280 3.960 -0.000 0.000 0.306 93 G C -0.969 173.949 174.900 0.031 0.000 1.420 93 G CA -0.655 44.467 45.100 0.036 0.000 1.086 93 G HN 0.132 nan 8.290 nan 0.000 0.591 94 K N 2.371 122.788 120.400 0.027 0.000 2.382 94 K HA 0.363 4.683 4.320 -0.000 0.000 0.286 94 K C 0.845 177.456 176.600 0.019 0.000 1.062 94 K CA -0.108 56.193 56.287 0.024 0.000 1.000 94 K CB 0.230 32.744 32.500 0.024 0.000 0.954 94 K HN 0.454 nan 8.250 nan 0.000 0.470 95 S N 3.855 119.567 115.700 0.019 0.000 2.393 95 S HA 0.431 4.901 4.470 -0.000 0.000 0.255 95 S C -0.226 174.380 174.600 0.010 0.000 1.210 95 S CA -0.714 57.496 58.200 0.016 0.000 1.013 95 S CB 0.508 63.720 63.200 0.019 0.000 1.055 95 S HN 0.788 nan 8.310 nan 0.000 0.483 96 R N 0.588 121.094 120.500 0.008 0.000 5.084 96 R HA 0.100 4.440 4.340 -0.000 0.000 0.244 96 R C -3.403 172.899 176.300 0.004 0.000 0.947 96 R CA -0.869 55.235 56.100 0.006 0.000 1.334 96 R CB 0.335 30.632 30.300 -0.005 0.000 1.209 96 R HN 0.406 nan 8.270 nan 0.000 0.675 97 P HA 0.118 nan 4.420 nan 0.000 0.269 97 P C -1.164 176.135 177.300 -0.001 0.000 1.209 97 P CA -0.039 63.064 63.100 0.005 0.000 0.776 97 P CB 1.176 32.890 31.700 0.023 0.000 0.876 98 S N 1.349 117.045 115.700 -0.007 0.000 2.548 98 S HA 0.295 4.765 4.470 -0.000 0.000 0.276 98 S C -0.426 174.167 174.600 -0.012 0.000 1.129 98 S CA -1.066 57.128 58.200 -0.010 0.000 0.931 98 S CB 1.011 64.206 63.200 -0.009 0.000 1.068 98 S HN 0.301 nan 8.310 nan 0.000 0.480 99 L N 4.336 125.550 121.223 -0.015 0.000 2.771 99 L HA 0.182 4.522 4.340 -0.000 0.000 0.278 99 L C -1.892 174.971 176.870 -0.010 0.000 1.175 99 L CA -0.443 54.387 54.840 -0.016 0.000 0.973 99 L CB -0.444 41.602 42.059 -0.021 0.000 1.286 99 L HN 0.546 nan 8.230 nan 0.000 0.481 100 P HA 0.092 nan 4.420 nan 0.000 0.274 100 P C -0.062 177.243 177.300 0.007 0.000 1.231 100 P CA -0.419 62.678 63.100 -0.004 0.000 0.790 100 P CB 0.705 32.400 31.700 -0.008 0.000 0.951 101 E N 2.866 123.071 120.200 0.008 0.000 2.152 101 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 101 E C -0.029 176.589 176.600 0.031 0.000 0.983 101 E CA 0.548 56.956 56.400 0.014 0.000 0.818 101 E CB 0.084 29.788 29.700 0.006 0.000 0.758 101 E HN 0.418 nan 8.360 nan 0.000 0.467 102 R N 0.505 121.027 120.500 0.037 0.000 2.574 102 R HA 0.396 4.736 4.340 -0.000 0.000 0.288 102 R C -0.966 175.387 176.300 0.087 0.000 1.004 102 R CA -0.617 55.523 56.100 0.066 0.000 0.895 102 R CB 2.028 32.355 30.300 0.045 0.000 1.191 102 R HN 0.086 nan 8.270 nan 0.000 0.444 103 I N 3.297 123.958 120.570 0.151 0.000 2.268 103 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 103 I C -0.413 175.843 176.117 0.231 0.000 1.125 103 I CA -0.289 61.114 61.300 0.172 0.000 1.236 103 I CB 0.329 38.431 38.000 0.171 0.000 1.469 103 I HN 0.480 nan 8.210 nan 0.000 0.512 104 D N 6.238 126.729 120.400 0.153 0.000 2.312 104 D HA 0.266 4.906 4.640 -0.000 0.000 0.252 104 D C 0.572 176.965 176.300 0.154 0.000 1.150 104 D CA 0.319 54.406 54.000 0.145 0.000 0.870 104 D CB 1.079 41.930 40.800 0.084 0.000 1.153 104 D HN 0.483 nan 8.370 nan 0.000 0.457 105 N N -0.251 118.555 118.700 0.176 0.000 1.597 105 N HA -0.316 4.424 4.740 -0.000 0.000 0.143 105 N C 1.180 176.800 175.510 0.184 0.000 0.872 105 N CA 1.696 54.842 53.050 0.158 0.000 0.924 105 N CB -0.660 37.895 38.487 0.113 0.000 1.077 105 N HN 0.388 nan 8.380 nan 0.000 0.604 106 V N -4.316 115.686 119.914 0.147 0.000 0.612 106 V HA -0.439 3.680 4.120 -0.000 0.000 0.092 106 V C 0.810 176.965 176.094 0.102 0.000 1.656 106 V CA 2.526 64.904 62.300 0.131 0.000 3.336 106 V CB -1.864 30.079 31.823 0.200 0.000 0.614 106 V HN 0.589 nan 8.190 nan 0.000 0.629 107 L N 1.070 122.358 121.223 0.108 0.000 2.473 107 L HA 0.576 4.916 4.340 -0.000 0.000 0.268 107 L C 0.101 177.072 176.870 0.168 0.000 1.215 107 L CA 0.159 55.000 54.840 0.002 0.000 0.823 107 L CB 0.580 42.403 42.059 -0.395 0.000 1.099 107 L HN 0.378 nan 8.230 nan 0.000 0.483 108 V N 0.507 120.490 119.914 0.115 0.000 2.577 108 V HA 0.121 4.241 4.120 -0.000 0.000 0.303 108 V C -0.211 176.052 176.094 0.282 0.000 1.042 108 V CA -0.805 61.621 62.300 0.210 0.000 0.872 108 V CB 1.800 33.702 31.823 0.132 0.000 0.998 108 V HN 0.958 nan 8.190 nan 0.000 0.423 109 C N 8.804 128.364 119.300 0.434 0.000 2.633 109 C HA 0.205 4.665 4.460 -0.000 0.000 0.415 109 C C -0.019 175.055 174.990 0.139 0.000 1.393 109 C CA -0.612 58.638 59.018 0.387 0.000 1.700 109 C CB 0.289 28.172 27.740 0.239 0.000 2.541 109 C HN 0.829 nan 8.230 nan 0.000 0.603 110 P HA -0.089 nan 4.420 nan 0.000 0.223 110 P C 0.151 177.381 177.300 -0.116 0.000 1.151 110 P CA 0.796 63.702 63.100 -0.323 0.000 0.787 110 P CB -0.248 31.049 31.700 -0.671 0.000 0.788 111 N N 1.151 119.884 118.700 0.055 0.000 2.440 111 N HA -0.030 4.710 4.740 -0.000 0.000 0.265 111 N C 1.216 176.813 175.510 0.144 0.000 1.239 111 N CA 0.420 53.589 53.050 0.197 0.000 0.909 111 N CB 0.473 39.163 38.487 0.338 0.000 1.066 111 N HN -0.067 nan 8.380 nan 0.000 0.474 112 S N 2.814 118.529 115.700 0.025 0.000 2.402 112 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 112 S C 1.236 175.830 174.600 -0.010 0.000 1.021 112 S CA 0.775 58.922 58.200 -0.088 0.000 0.974 112 S CB -0.236 62.915 63.200 -0.081 0.000 0.800 112 S HN 0.673 nan 8.310 nan 0.000 0.484 113 N N 0.639 119.377 118.700 0.063 0.000 2.322 113 N HA 0.150 4.890 4.740 -0.000 0.000 0.216 113 N C -0.507 175.069 175.510 0.110 0.000 1.144 113 N CA -0.340 52.753 53.050 0.072 0.000 0.830 113 N CB -0.190 38.330 38.487 0.055 0.000 1.034 113 N HN 0.521 nan 8.380 nan 0.000 0.484 114 C N 0.180 119.593 119.300 0.188 0.000 2.514 114 C HA 0.295 4.754 4.460 -0.000 0.000 0.392 114 C C 2.168 177.207 174.990 0.082 0.000 1.294 114 C CA -0.831 58.277 59.018 0.150 0.000 1.957 114 C CB -1.045 26.802 27.740 0.179 0.000 2.541 114 C HN 0.495 nan 8.230 nan 0.000 0.569 115 I N 4.558 125.117 120.570 -0.018 0.000 2.399 115 I HA -0.166 4.004 4.170 -0.000 0.000 0.254 115 I C 2.486 178.467 176.117 -0.227 0.000 1.146 115 I CA 2.302 63.542 61.300 -0.099 0.000 1.412 115 I CB -0.002 37.928 38.000 -0.117 0.000 1.076 115 I HN 0.920 nan 8.210 nan 0.000 0.432 116 S N -0.562 114.921 115.700 -0.361 0.000 2.365 116 S HA -0.315 4.155 4.470 -0.000 0.000 0.225 116 S C 1.949 176.337 174.600 -0.353 0.000 1.039 116 S CA 1.812 59.719 58.200 -0.490 0.000 1.033 116 S CB -1.180 61.714 63.200 -0.510 0.000 0.887 116 S HN 0.605 nan 8.310 nan 0.000 0.447 117 H N 2.354 121.372 119.070 -0.087 0.000 2.319 117 H HA 0.120 4.676 4.556 -0.000 0.000 0.299 117 H C 2.579 177.875 175.328 -0.054 0.000 1.092 117 H CA 1.608 57.627 56.048 -0.049 0.000 1.302 117 H CB -0.615 29.130 29.762 -0.027 0.000 1.373 117 H HN 0.546 nan 8.280 nan 0.000 0.497 118 A N 1.210 124.059 122.820 0.048 0.000 1.841 118 A HA -0.086 4.234 4.320 -0.000 0.000 0.214 118 A C 1.175 178.740 177.584 -0.032 0.000 1.195 118 A CA 0.800 52.841 52.037 0.008 0.000 0.611 118 A CB -0.046 18.956 19.000 0.004 0.000 0.835 118 A HN 0.226 nan 8.150 nan 0.000 0.443 119 E N 0.334 120.488 120.200 -0.077 0.000 2.392 119 E HA 0.223 4.573 4.350 -0.000 0.000 0.259 119 E C -2.330 174.219 176.600 -0.085 0.000 1.108 119 E CA -1.947 54.402 56.400 -0.086 0.000 0.916 119 E CB -0.041 29.586 29.700 -0.121 0.000 0.989 119 E HN 0.254 nan 8.360 nan 0.000 0.432 120 P HA 0.087 nan 4.420 nan 0.000 0.232 120 P C -0.717 176.561 177.300 -0.036 0.000 1.814 120 P CA -0.176 62.902 63.100 -0.037 0.000 1.085 120 P CB -0.171 31.519 31.700 -0.017 0.000 1.901 121 V N -0.937 118.936 119.914 -0.068 0.000 2.686 121 V HA 0.509 4.629 4.120 -0.000 0.000 0.306 121 V C -0.036 176.044 176.094 -0.022 0.000 1.065 121 V CA -0.880 61.395 62.300 -0.041 0.000 0.894 121 V CB 1.716 33.482 31.823 -0.096 0.000 1.004 121 V HN 0.116 nan 8.190 nan 0.000 0.424 122 S N 3.526 119.256 115.700 0.049 0.000 2.549 122 S HA 0.353 4.823 4.470 -0.000 0.000 0.286 122 S C 0.816 175.491 174.600 0.125 0.000 1.314 122 S CA 0.282 58.525 58.200 0.072 0.000 1.062 122 S CB 0.744 63.990 63.200 0.077 0.000 0.865 122 S HN 1.533 nan 8.310 nan 0.000 0.498 123 S N 2.214 117.982 115.700 0.114 0.000 2.606 123 S HA 0.543 5.013 4.470 -0.000 0.000 0.257 123 S C 0.066 174.746 174.600 0.134 0.000 1.327 123 S CA -0.468 57.809 58.200 0.128 0.000 0.984 123 S CB 0.921 64.265 63.200 0.240 0.000 0.941 123 S HN 0.736 nan 8.310 nan 0.000 0.576 124 S N 0.203 115.895 115.700 -0.014 0.000 2.586 124 S HA 0.561 5.031 4.470 -0.000 0.000 0.296 124 S C -2.045 172.462 174.600 -0.155 0.000 1.120 124 S CA -0.787 57.428 58.200 0.026 0.000 0.927 124 S CB -0.067 63.108 63.200 -0.042 0.000 1.114 124 S HN 0.578 nan 8.310 nan 0.000 0.453 125 F N 2.429 122.422 119.950 0.071 0.000 2.551 125 F HA 0.765 5.292 4.527 -0.000 0.000 0.316 125 F C 0.501 176.329 175.800 0.045 0.000 1.089 125 F CA -0.667 57.379 58.000 0.077 0.000 0.915 125 F CB 2.041 41.111 39.000 0.117 0.000 1.186 125 F HN 0.721 nan 8.300 nan 0.000 0.456 126 A N 2.755 125.692 122.820 0.195 0.000 2.354 126 A HA 0.628 4.948 4.320 -0.000 0.000 0.281 126 A C -0.532 177.129 177.584 0.127 0.000 1.174 126 A CA -0.493 51.609 52.037 0.109 0.000 0.828 126 A CB -0.046 18.982 19.000 0.046 0.000 1.099 126 A HN 0.560 nan 8.150 nan 0.000 0.516 127 V N 3.339 123.310 119.914 0.095 0.000 2.607 127 V HA 0.606 4.726 4.120 -0.000 0.000 0.289 127 V C 0.566 176.685 176.094 0.041 0.000 1.053 127 V CA -0.308 62.033 62.300 0.069 0.000 0.996 127 V CB 1.047 32.897 31.823 0.046 0.000 0.995 127 V HN 0.953 nan 8.190 nan 0.000 0.476 128 R N 2.820 123.339 120.500 0.031 0.000 2.572 128 R HA 0.293 4.633 4.340 -0.000 0.000 0.273 128 R C -0.930 175.375 176.300 0.008 0.000 1.168 128 R CA -0.904 55.206 56.100 0.017 0.000 1.021 128 R CB 1.076 31.388 30.300 0.019 0.000 1.249 128 R HN 0.655 nan 8.270 nan 0.000 0.423 129 K N 3.864 124.261 120.400 -0.005 0.000 2.163 129 K HA 0.022 4.342 4.320 -0.000 0.000 0.267 129 K C -0.469 176.131 176.600 0.000 0.000 1.098 129 K CA 0.236 56.515 56.287 -0.013 0.000 1.062 129 K CB 0.099 32.588 32.500 -0.018 0.000 1.033 129 K HN 0.394 nan 8.250 nan 0.000 0.396 130 R N 3.881 124.388 120.500 0.012 0.000 2.196 130 R HA 0.217 4.557 4.340 -0.000 0.000 0.340 130 R C 0.555 176.866 176.300 0.019 0.000 1.043 130 R CA 0.637 56.748 56.100 0.018 0.000 0.883 130 R CB 0.258 30.577 30.300 0.031 0.000 1.078 130 R HN 0.843 nan 8.270 nan 0.000 0.462 131 A N 4.942 127.769 122.820 0.011 0.000 4.989 131 A HA -0.458 3.862 4.320 -0.000 0.000 0.363 131 A C 0.924 178.515 177.584 0.011 0.000 1.592 131 A CA 2.529 54.573 52.037 0.011 0.000 0.704 131 A CB -1.579 17.428 19.000 0.013 0.000 1.532 131 A HN 0.939 nan 8.150 nan 0.000 0.440 132 N N 0.465 119.177 118.700 0.020 0.000 2.499 132 N HA 0.256 4.996 4.740 -0.000 0.000 0.182 132 N C 0.557 176.085 175.510 0.030 0.000 1.034 132 N CA 0.599 53.662 53.050 0.022 0.000 0.882 132 N CB 0.014 38.517 38.487 0.026 0.000 1.125 132 N HN 0.907 nan 8.380 nan 0.000 0.436 133 D N 0.790 121.224 120.400 0.057 0.000 2.530 133 D HA 0.339 4.979 4.640 -0.000 0.000 0.282 133 D C -0.538 175.795 176.300 0.055 0.000 1.204 133 D CA -0.586 53.476 54.000 0.102 0.000 1.093 133 D CB 0.675 41.615 40.800 0.233 0.000 1.154 133 D HN -0.028 nan 8.370 nan 0.000 0.593 134 I N 0.128 120.763 120.570 0.108 0.000 2.420 134 I HA 0.517 4.687 4.170 -0.000 0.000 0.282 134 I C -0.371 175.828 176.117 0.136 0.000 1.019 134 I CA -1.008 60.303 61.300 0.019 0.000 1.130 134 I CB 1.484 39.374 38.000 -0.183 0.000 1.262 134 I HN 0.508 nan 8.210 nan 0.000 0.454 135 A N 7.461 130.337 122.820 0.093 0.000 2.340 135 A HA 0.795 5.114 4.320 -0.000 0.000 0.268 135 A C -0.568 177.080 177.584 0.106 0.000 1.100 135 A CA -0.214 51.883 52.037 0.100 0.000 0.803 135 A CB 0.623 19.656 19.000 0.056 0.000 1.043 135 A HN 0.723 nan 8.150 nan 0.000 0.488 136 L N 1.326 122.640 121.223 0.152 0.000 2.365 136 L HA 0.538 4.878 4.340 -0.000 0.000 0.273 136 L C -0.071 176.939 176.870 0.232 0.000 1.000 136 L CA -0.557 54.414 54.840 0.220 0.000 0.819 136 L CB 2.188 44.398 42.059 0.252 0.000 1.284 136 L HN 0.809 nan 8.230 nan 0.000 0.418 137 K N 2.380 122.917 120.400 0.229 0.000 2.413 137 K HA 0.319 4.639 4.320 -0.000 0.000 0.257 137 K C -0.880 175.779 176.600 0.099 0.000 0.946 137 K CA -0.503 55.841 56.287 0.095 0.000 0.823 137 K CB 1.533 34.038 32.500 0.009 0.000 1.109 137 K HN 0.619 nan 8.250 nan 0.000 0.427 138 C N 5.384 124.708 119.300 0.040 0.000 2.633 138 C HA 0.050 4.510 4.460 -0.000 0.000 0.415 138 C C 1.899 176.789 174.990 -0.167 0.000 1.393 138 C CA 0.059 58.965 59.018 -0.188 0.000 1.700 138 C CB -0.373 27.351 27.740 -0.027 0.000 2.541 138 C HN 1.124 nan 8.230 nan 0.000 0.603 139 K N 3.683 123.922 120.400 -0.269 0.000 2.001 139 K HA -0.185 4.135 4.320 -0.000 0.000 0.214 139 K C 1.204 177.628 176.600 -0.293 0.000 1.050 139 K CA 2.297 58.400 56.287 -0.307 0.000 0.934 139 K CB -0.309 31.899 32.500 -0.487 0.000 0.718 139 K HN 0.881 nan 8.250 nan 0.000 0.443 140 Y N 0.681 120.897 120.300 -0.140 0.000 2.090 140 Y HA -0.265 4.285 4.550 -0.000 0.000 0.274 140 Y C 2.908 178.773 175.900 -0.058 0.000 1.110 140 Y CA 1.471 59.516 58.100 -0.092 0.000 1.092 140 Y CB -0.970 37.431 38.460 -0.098 0.000 0.992 140 Y HN 0.439 nan 8.280 nan 0.000 0.479 141 C N -0.059 119.327 119.300 0.143 0.000 2.472 141 C HA 0.081 4.541 4.460 -0.000 0.000 0.278 141 C C 0.888 175.899 174.990 0.034 0.000 1.447 141 C CA 0.257 59.330 59.018 0.091 0.000 1.773 141 C CB -1.356 26.457 27.740 0.123 0.000 1.793 141 C HN 0.708 nan 8.230 nan 0.000 0.544 142 E N -0.650 119.548 120.200 -0.004 0.000 3.070 142 E HA -0.163 4.187 4.350 -0.000 0.000 0.285 142 E C -0.687 175.853 176.600 -0.100 0.000 0.972 142 E CA 0.618 56.988 56.400 -0.050 0.000 0.915 142 E CB -1.065 28.611 29.700 -0.040 0.000 1.466 142 E HN 0.623 nan 8.360 nan 0.000 0.432 143 K N 1.587 121.898 120.400 -0.149 0.000 2.205 143 K HA 0.243 4.563 4.320 -0.000 0.000 0.279 143 K C 0.126 176.279 176.600 -0.746 0.000 1.027 143 K CA -0.123 55.933 56.287 -0.386 0.000 0.932 143 K CB 1.101 33.378 32.500 -0.371 0.000 1.032 143 K HN 0.184 nan 8.250 nan 0.000 0.466 144 E N 4.091 123.906 120.200 -0.641 0.000 2.134 144 E HA 0.294 4.644 4.350 -0.000 0.000 0.278 144 E C -1.169 175.083 176.600 -0.580 0.000 0.959 144 E CA -0.438 55.663 56.400 -0.498 0.000 0.783 144 E CB 0.497 30.082 29.700 -0.192 0.000 1.095 144 E HN 0.275 nan 8.360 nan 0.000 0.399 145 F N 1.344 121.351 119.950 0.095 0.000 2.546 145 F HA 0.285 4.812 4.527 0.000 0.000 0.320 145 F C 0.675 176.498 175.800 0.039 0.000 1.076 145 F CA -1.199 56.837 58.000 0.061 0.000 0.928 145 F CB 1.732 40.771 39.000 0.065 0.000 1.189 145 F HN 0.237 nan 8.300 nan 0.000 0.465 146 S N 0.375 116.190 115.700 0.192 0.000 2.533 146 S HA 0.028 4.498 4.470 -0.000 0.000 0.282 146 S C 1.302 175.908 174.600 0.010 0.000 1.304 146 S CA -0.271 57.983 58.200 0.090 0.000 1.063 146 S CB -0.094 63.115 63.200 0.013 0.000 0.881 146 S HN 0.824 nan 8.310 nan 0.000 0.493 147 H N 3.671 122.757 119.070 0.026 0.000 2.496 147 H HA -0.098 4.458 4.556 -0.000 0.000 0.296 147 H C 1.178 176.478 175.328 -0.046 0.000 1.107 147 H CA 2.278 58.306 56.048 -0.032 0.000 1.263 147 H CB -0.596 29.121 29.762 -0.074 0.000 1.369 147 H HN 0.719 nan 8.280 nan 0.000 0.541 148 N N -0.185 117.952 118.700 -0.939 0.000 2.421 148 N HA 0.048 4.788 4.740 -0.000 0.000 0.201 148 N C 0.936 176.296 175.510 -0.250 0.000 1.198 148 N CA 0.433 53.117 53.050 -0.610 0.000 0.838 148 N CB 0.641 38.802 38.487 -0.543 0.000 1.011 148 N HN 0.464 nan 8.380 nan 0.000 0.463 149 V N -3.435 116.372 119.914 -0.177 0.000 3.221 149 V HA 0.211 4.331 4.120 -0.000 0.000 0.254 149 V C 0.195 176.203 176.094 -0.142 0.000 1.586 149 V CA -0.130 62.099 62.300 -0.118 0.000 1.074 149 V CB 0.224 32.006 31.823 -0.069 0.000 0.912 149 V HN -0.234 nan 8.190 nan 0.000 0.426 150 V N 4.400 124.222 119.914 -0.153 0.000 2.529 150 V HA 0.206 4.326 4.120 -0.000 0.000 0.292 150 V C 0.809 176.809 176.094 -0.157 0.000 1.028 150 V CA 0.220 62.393 62.300 -0.212 0.000 1.074 150 V CB 0.576 32.259 31.823 -0.234 0.000 0.958 150 V HN 0.373 nan 8.190 nan 0.000 0.481 151 L N 3.828 124.972 121.223 -0.133 0.000 2.751 151 L HA 0.920 5.260 4.340 -0.000 0.000 0.241 151 L C 0.499 177.335 176.870 -0.057 0.000 1.146 151 L CA 0.278 55.074 54.840 -0.072 0.000 0.879 151 L CB 1.309 43.340 42.059 -0.048 0.000 1.687 151 L HN 0.842 nan 8.230 nan 0.000 0.527 152 A N -0.376 122.430 122.820 -0.024 0.000 3.251 152 A HA 0.677 4.997 4.320 -0.000 0.000 0.303 152 A C -1.379 176.201 177.584 -0.006 0.000 1.144 152 A CA -0.134 51.900 52.037 -0.006 0.000 0.606 152 A CB 1.761 20.758 19.000 -0.006 0.000 1.494 152 A HN 0.888 nan 8.150 nan 0.000 0.653 153 N N 0.000 118.694 118.700 -0.011 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 153 N CB 0.000 38.488 38.487 0.002 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667