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 2jdd_1_A DATA FIRST_RESID 2 DATA SEQUENCE IEVKPINAED TYELRHRILR PNQPIEACMF ESDLLRGAFH LGGYYGGKLI DATA SEQUENCE SIASFHQAEH SELQGQKQYQ LRGMATLEGY REQKAGSSLI KHAEEILRKR DATA SEQUENCE GADLLWCNAR TSASGYYKKL GFSEQGEVFD TPPVGPHILM YKRIT 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.203 176.117 0.144 0.000 1.063 2 I CA 0.000 61.432 61.300 0.220 0.000 1.566 2 I CB 0.000 38.106 38.000 0.176 0.000 1.214 3 E N 4.353 124.642 120.200 0.148 0.000 2.133 3 E HA 0.548 4.901 4.350 0.005 0.000 0.274 3 E C -0.820 175.864 176.600 0.141 0.000 0.930 3 E CA -0.719 55.746 56.400 0.109 0.000 0.770 3 E CB 2.791 32.531 29.700 0.067 0.000 1.104 3 E HN 0.244 nan 8.360 nan 0.000 0.403 4 V N 4.236 124.186 119.914 0.060 0.000 2.432 4 V HA 0.270 4.393 4.120 0.005 0.000 0.275 4 V C 0.035 176.097 176.094 -0.053 0.000 1.043 4 V CA -0.308 61.986 62.300 -0.010 0.000 0.925 4 V CB 0.724 32.442 31.823 -0.175 0.000 0.985 4 V HN 0.596 nan 8.190 nan 0.000 0.466 5 K N 5.713 126.144 120.400 0.052 0.000 2.477 5 K HA 0.544 4.867 4.320 0.005 0.000 0.255 5 K C -2.881 173.777 176.600 0.095 0.000 0.952 5 K CA -1.910 54.402 56.287 0.041 0.000 0.826 5 K CB 2.635 35.146 32.500 0.018 0.000 1.331 5 K HN 0.329 nan 8.250 nan 0.000 0.437 6 P HA 0.133 nan 4.420 nan 0.000 0.271 6 P C -0.560 176.838 177.300 0.164 0.000 1.218 6 P CA -0.035 63.151 63.100 0.142 0.000 0.780 6 P CB 0.417 32.184 31.700 0.112 0.000 0.901 7 I N -1.148 119.540 120.570 0.197 0.000 3.174 7 I HA 0.542 4.715 4.170 0.005 0.000 0.313 7 I C -0.571 175.621 176.117 0.125 0.000 1.155 7 I CA -1.310 60.078 61.300 0.145 0.000 0.977 7 I CB 2.202 40.275 38.000 0.122 0.000 1.248 7 I HN 0.063 nan 8.210 nan 0.000 0.453 8 N N 1.555 120.260 118.700 0.008 0.000 2.476 8 N HA 0.368 5.111 4.740 0.005 0.000 0.275 8 N C 0.887 176.192 175.510 -0.342 0.000 1.190 8 N CA 0.011 53.022 53.050 -0.064 0.000 0.977 8 N CB 1.805 40.252 38.487 -0.066 0.000 1.200 8 N HN 0.864 nan 8.380 nan 0.000 0.515 9 A N 1.444 123.968 122.820 -0.494 0.000 1.892 9 A HA -0.226 4.097 4.320 0.005 0.000 0.218 9 A C 1.724 178.795 177.584 -0.856 0.000 1.188 9 A CA 1.753 53.292 52.037 -0.830 0.000 0.631 9 A CB -0.573 18.195 19.000 -0.385 0.000 0.822 9 A HN 0.755 nan 8.150 nan 0.000 0.447 10 E N 0.453 120.201 120.200 -0.753 0.000 2.265 10 E HA -0.141 4.212 4.350 0.005 0.000 0.196 10 E C 1.128 177.245 176.600 -0.804 0.000 0.996 10 E CA 1.212 56.981 56.400 -1.052 0.000 0.832 10 E CB -0.175 29.256 29.700 -0.447 0.000 0.756 10 E HN 0.593 nan 8.360 nan 0.000 0.491 11 D N -0.646 119.461 120.400 -0.488 0.000 2.347 11 D HA -0.070 4.573 4.640 0.005 0.000 0.215 11 D C 1.717 177.855 176.300 -0.269 0.000 0.976 11 D CA 1.364 55.193 54.000 -0.285 0.000 0.884 11 D CB -0.102 40.609 40.800 -0.148 0.000 0.915 11 D HN 0.343 nan 8.370 nan 0.000 0.526 12 T N -2.370 111.959 114.554 -0.376 0.000 3.057 12 T HA -0.075 4.278 4.350 0.005 0.000 0.254 12 T C 1.764 176.412 174.700 -0.088 0.000 1.094 12 T CA 0.090 62.061 62.100 -0.215 0.000 1.088 12 T CB -0.289 68.457 68.868 -0.204 0.000 0.934 12 T HN -0.064 nan 8.240 nan 0.000 0.497 13 Y N 2.139 122.339 120.300 -0.165 0.000 2.224 13 Y HA 0.107 4.660 4.550 0.005 0.000 0.289 13 Y C 2.555 178.410 175.900 -0.075 0.000 1.146 13 Y CA 0.419 58.426 58.100 -0.155 0.000 1.182 13 Y CB -0.929 37.442 38.460 -0.149 0.000 0.983 13 Y HN 0.430 nan 8.280 nan 0.000 0.524 14 E N 0.312 120.566 120.200 0.089 0.000 2.051 14 E HA -0.177 4.176 4.350 0.005 0.000 0.192 14 E C 2.079 178.723 176.600 0.072 0.000 0.991 14 E CA 1.206 57.649 56.400 0.072 0.000 0.799 14 E CB -0.290 29.424 29.700 0.023 0.000 0.748 14 E HN 0.413 nan 8.360 nan 0.000 0.449 15 L N 0.145 121.378 121.223 0.016 0.000 2.156 15 L HA -0.095 4.248 4.340 0.005 0.000 0.208 15 L C 2.785 179.663 176.870 0.013 0.000 1.095 15 L CA 0.789 55.627 54.840 -0.003 0.000 0.770 15 L CB -0.279 41.751 42.059 -0.048 0.000 0.914 15 L HN 0.105 nan 8.230 nan 0.000 0.439 16 R N -0.890 119.625 120.500 0.024 0.000 2.083 16 R HA -0.241 4.102 4.340 0.005 0.000 0.237 16 R C 2.317 178.656 176.300 0.064 0.000 1.137 16 R CA 1.861 57.982 56.100 0.036 0.000 0.951 16 R CB -0.532 29.749 30.300 -0.032 0.000 0.851 16 R HN 0.359 nan 8.270 nan 0.000 0.434 17 H N 0.643 119.709 119.070 -0.007 0.000 2.326 17 H HA 0.005 4.565 4.556 0.006 0.000 0.301 17 H C 2.055 177.385 175.328 0.003 0.000 1.081 17 H CA 1.652 57.699 56.048 -0.003 0.000 1.334 17 H CB 0.169 29.925 29.762 -0.010 0.000 1.385 17 H HN 0.002 nan 8.280 nan 0.000 0.504 18 R N -0.513 119.967 120.500 -0.033 0.000 2.081 18 R HA -0.049 4.294 4.340 0.005 0.000 0.235 18 R C 2.212 178.454 176.300 -0.097 0.000 1.131 18 R CA 1.865 57.917 56.100 -0.080 0.000 0.960 18 R CB -0.032 30.269 30.300 0.002 0.000 0.856 18 R HN 0.407 nan 8.270 nan 0.000 0.436 19 I N -0.448 120.087 120.570 -0.058 0.000 2.729 19 I HA -0.110 4.063 4.170 0.005 0.000 0.256 19 I C 1.897 177.989 176.117 -0.042 0.000 1.115 19 I CA 0.663 61.934 61.300 -0.048 0.000 1.446 19 I CB 0.097 38.075 38.000 -0.036 0.000 1.176 19 I HN 0.046 nan 8.210 nan 0.000 0.446 20 L N -0.042 121.171 121.223 -0.017 0.000 2.221 20 L HA 0.139 4.483 4.340 0.005 0.000 0.202 20 L C 1.034 177.911 176.870 0.012 0.000 1.074 20 L CA 0.685 55.537 54.840 0.021 0.000 0.795 20 L CB 0.072 42.186 42.059 0.091 0.000 0.960 20 L HN 0.053 nan 8.230 nan 0.000 0.458 21 R N -0.290 120.197 120.500 -0.023 0.000 2.718 21 R HA 0.171 4.514 4.340 0.005 0.000 0.307 21 R C -1.923 174.273 176.300 -0.174 0.000 1.244 21 R CA -0.919 55.166 56.100 -0.024 0.000 1.348 21 R CB 0.677 31.023 30.300 0.077 0.000 1.304 21 R HN 0.031 nan 8.270 nan 0.000 0.663 22 P HA -0.108 nan 4.420 nan 0.000 0.223 22 P C -0.118 177.052 177.300 -0.216 0.000 1.151 22 P CA 1.075 63.902 63.100 -0.456 0.000 0.787 22 P CB 0.190 31.730 31.700 -0.267 0.000 0.788 23 N N -0.837 117.812 118.700 -0.084 0.000 2.279 23 N HA 0.113 4.856 4.740 0.005 0.000 0.226 23 N C 0.164 175.693 175.510 0.031 0.000 1.126 23 N CA -0.169 52.875 53.050 -0.011 0.000 0.846 23 N CB 0.161 38.642 38.487 -0.010 0.000 1.050 23 N HN 0.281 nan 8.380 nan 0.000 0.502 24 Q N 0.313 120.153 119.800 0.067 0.000 2.484 24 Q HA 0.453 4.796 4.340 0.005 0.000 0.285 24 Q C -2.621 173.462 176.000 0.139 0.000 1.097 24 Q CA -2.135 53.720 55.803 0.086 0.000 0.802 24 Q CB 1.722 30.505 28.738 0.075 0.000 1.444 24 Q HN 0.006 nan 8.270 nan 0.000 0.429 25 P HA 0.010 nan 4.420 nan 0.000 0.270 25 P C 0.395 177.696 177.300 0.002 0.000 1.223 25 P CA -0.183 62.934 63.100 0.029 0.000 0.785 25 P CB 0.701 32.400 31.700 -0.003 0.000 0.923 26 I N 1.435 121.936 120.570 -0.115 0.000 2.335 26 I HA -0.259 3.914 4.170 0.005 0.000 0.251 26 I C 1.753 177.760 176.117 -0.183 0.000 1.129 26 I CA 1.731 62.912 61.300 -0.199 0.000 1.402 26 I CB -0.688 37.144 38.000 -0.280 0.000 1.069 26 I HN 0.297 nan 8.210 nan 0.000 0.424 27 E N 0.705 120.821 120.200 -0.141 0.000 2.209 27 E HA -0.186 4.167 4.350 0.005 0.000 0.196 27 E C 2.220 178.763 176.600 -0.096 0.000 0.993 27 E CA 1.320 57.635 56.400 -0.142 0.000 0.819 27 E CB -0.536 29.114 29.700 -0.083 0.000 0.745 27 E HN 0.626 nan 8.360 nan 0.000 0.477 28 A N -0.247 122.558 122.820 -0.025 0.000 2.070 28 A HA -0.166 4.157 4.320 0.005 0.000 0.220 28 A C 1.984 179.641 177.584 0.121 0.000 1.159 28 A CA 1.052 53.125 52.037 0.060 0.000 0.656 28 A CB -0.487 18.563 19.000 0.084 0.000 0.800 28 A HN 0.397 nan 8.150 nan 0.000 0.453 29 C N -0.705 118.563 119.300 -0.053 0.000 2.626 29 C HA 0.285 4.748 4.460 0.005 0.000 0.266 29 C C 1.136 175.734 174.990 -0.654 0.000 1.317 29 C CA -0.207 58.644 59.018 -0.278 0.000 1.716 29 C CB -1.547 26.060 27.740 -0.221 0.000 1.819 29 C HN 0.547 nan 8.230 nan 0.000 0.578 30 M N 1.617 120.929 119.600 -0.480 0.000 2.852 30 M HA 0.290 4.774 4.480 0.005 0.000 0.321 30 M C -0.914 175.351 176.300 -0.058 0.000 1.337 30 M CA 0.012 55.014 55.300 -0.497 0.000 1.406 30 M CB -0.233 32.058 32.600 -0.515 0.000 1.152 30 M HN 0.035 nan 8.290 nan 0.000 0.508 31 F N 1.448 121.373 119.950 -0.042 0.000 2.538 31 F HA 0.077 4.606 4.527 0.004 0.000 0.371 31 F C 1.550 177.330 175.800 -0.033 0.000 1.087 31 F CA -0.315 57.668 58.000 -0.028 0.000 1.250 31 F CB 0.041 39.036 39.000 -0.010 0.000 1.110 31 F HN 0.537 nan 8.300 nan 0.000 0.570 32 E N 1.023 121.309 120.200 0.143 0.000 2.153 32 E HA -0.185 4.168 4.350 0.005 0.000 0.194 32 E C 2.036 178.636 176.600 -0.000 0.000 0.988 32 E CA 1.539 57.970 56.400 0.051 0.000 0.811 32 E CB -0.009 29.703 29.700 0.020 0.000 0.746 32 E HN 0.691 nan 8.360 nan 0.000 0.466 33 S N 1.183 116.850 115.700 -0.056 0.000 2.442 33 S HA -0.153 4.320 4.470 0.005 0.000 0.236 33 S C 1.313 175.783 174.600 -0.218 0.000 1.007 33 S CA 0.971 58.987 58.200 -0.306 0.000 0.965 33 S CB -0.085 62.758 63.200 -0.595 0.000 0.773 33 S HN 0.110 nan 8.310 nan 0.000 0.504 34 D N 1.716 122.138 120.400 0.038 0.000 2.263 34 D HA 0.013 4.657 4.640 0.005 0.000 0.208 34 D C 1.331 177.695 176.300 0.107 0.000 0.971 34 D CA 0.775 54.862 54.000 0.145 0.000 0.867 34 D CB -0.210 40.720 40.800 0.216 0.000 0.929 34 D HN 0.447 nan 8.370 nan 0.000 0.492 35 L N 0.297 121.550 121.223 0.050 0.000 2.653 35 L HA 0.190 4.533 4.340 0.005 0.000 0.231 35 L C 0.441 177.331 176.870 0.032 0.000 1.153 35 L CA -0.158 54.713 54.840 0.052 0.000 0.933 35 L CB 0.227 42.313 42.059 0.045 0.000 1.175 35 L HN -0.159 nan 8.230 nan 0.000 0.473 36 L N 0.138 121.361 121.223 -0.000 0.000 2.375 36 L HA 0.291 4.634 4.340 0.005 0.000 0.271 36 L C 0.887 177.800 176.870 0.072 0.000 1.107 36 L CA -0.489 54.363 54.840 0.020 0.000 0.806 36 L CB 0.753 42.806 42.059 -0.010 0.000 1.146 36 L HN 0.137 nan 8.230 nan 0.000 0.447 37 R N 1.450 121.996 120.500 0.077 0.000 2.504 37 R HA 0.061 4.404 4.340 0.005 0.000 0.291 37 R C 0.931 177.309 176.300 0.131 0.000 0.974 37 R CA 1.147 57.303 56.100 0.092 0.000 1.077 37 R CB 0.007 30.351 30.300 0.074 0.000 0.926 37 R HN 0.911 nan 8.270 nan 0.000 0.407 38 G N 2.111 111.009 108.800 0.164 0.000 2.159 38 G HA2 -0.337 3.626 3.960 0.005 0.000 0.256 38 G HA3 -0.337 3.626 3.960 0.005 0.000 0.256 38 G C 0.211 175.322 174.900 0.351 0.000 0.977 38 G CA 0.126 45.372 45.100 0.244 0.000 0.652 38 G HN 0.995 nan 8.290 nan 0.000 0.531 39 A N -0.125 122.849 122.820 0.258 0.000 2.565 39 A HA 0.595 4.918 4.320 0.005 0.000 0.237 39 A C 0.157 177.870 177.584 0.215 0.000 1.053 39 A CA 1.163 53.319 52.037 0.198 0.000 0.755 39 A CB -0.125 18.939 19.000 0.107 0.000 0.980 39 A HN 1.840 nan 8.150 nan 0.000 0.506 40 F N 0.173 120.086 119.950 -0.062 0.000 2.643 40 F HA 0.797 5.326 4.527 0.004 0.000 0.314 40 F C -0.631 174.981 175.800 -0.313 0.000 1.096 40 F CA -1.024 56.912 58.000 -0.107 0.000 0.953 40 F CB 1.419 40.464 39.000 0.075 0.000 1.345 40 F HN 0.583 nan 8.300 nan 0.000 0.468 41 H N 1.839 121.148 119.070 0.399 0.000 2.806 41 H HA 0.675 5.234 4.556 0.005 0.000 0.367 41 H C -1.436 174.088 175.328 0.326 0.000 1.136 41 H CA -0.792 55.415 56.048 0.265 0.000 1.178 41 H CB 2.670 32.508 29.762 0.125 0.000 1.718 41 H HN 0.589 nan 8.280 nan 0.000 0.540 42 L N 1.133 122.600 121.223 0.406 0.000 2.381 42 L HA 0.618 4.961 4.340 0.005 0.000 0.268 42 L C 0.475 177.457 176.870 0.187 0.000 0.997 42 L CA -0.977 54.042 54.840 0.299 0.000 0.818 42 L CB 2.483 44.736 42.059 0.323 0.000 1.310 42 L HN 0.696 nan 8.230 nan 0.000 0.416 43 G N 0.292 109.174 108.800 0.137 0.000 2.452 43 G HA2 0.612 4.576 3.960 0.005 0.000 0.324 43 G HA3 0.612 4.576 3.960 0.005 0.000 0.324 43 G C -0.730 174.169 174.900 -0.000 0.000 1.214 43 G CA -0.590 44.508 45.100 -0.003 0.000 0.947 43 G HN 0.695 nan 8.290 nan 0.000 0.478 44 G N 0.042 108.763 108.800 -0.132 0.000 2.370 44 G HA2 0.542 4.505 3.960 0.005 0.000 0.317 44 G HA3 0.542 4.505 3.960 0.005 0.000 0.317 44 G C -1.268 173.518 174.900 -0.190 0.000 1.162 44 G CA -0.354 44.718 45.100 -0.045 0.000 0.922 44 G HN 0.438 nan 8.290 nan 0.000 0.454 45 Y N 1.011 121.322 120.300 0.017 0.000 2.377 45 Y HA 0.577 5.130 4.550 0.005 0.000 0.339 45 Y C -0.587 175.366 175.900 0.090 0.000 1.011 45 Y CA -0.703 57.404 58.100 0.012 0.000 1.093 45 Y CB 2.459 40.913 38.460 -0.010 0.000 1.201 45 Y HN 0.569 nan 8.280 nan 0.000 0.455 46 Y N 0.269 120.598 120.300 0.049 0.000 2.441 46 Y HA 0.488 5.042 4.550 0.006 0.000 0.334 46 Y C 0.431 176.370 175.900 0.064 0.000 1.061 46 Y CA -0.753 57.383 58.100 0.059 0.000 1.032 46 Y CB 2.029 40.531 38.460 0.071 0.000 1.266 46 Y HN 0.756 nan 8.280 nan 0.000 0.441 47 G N 3.047 111.720 108.800 -0.213 0.000 2.321 47 G HA2 0.026 3.989 3.960 0.005 0.000 0.287 47 G HA3 0.026 3.989 3.960 0.005 0.000 0.287 47 G C 1.002 175.925 174.900 0.038 0.000 1.018 47 G CA 1.094 46.149 45.100 -0.074 0.000 0.855 47 G HN 2.205 nan 8.290 nan 0.000 0.507 48 G N -1.619 107.204 108.800 0.039 0.000 2.141 48 G HA2 -0.179 3.784 3.960 0.005 0.000 0.242 48 G HA3 -0.179 3.784 3.960 0.005 0.000 0.242 48 G C 0.094 175.053 174.900 0.098 0.000 0.982 48 G CA 1.218 46.353 45.100 0.058 0.000 0.662 48 G HN 1.343 nan 8.290 nan 0.000 0.527 49 K N -0.306 120.157 120.400 0.105 0.000 2.422 49 K HA 0.658 4.982 4.320 0.005 0.000 0.251 49 K C -0.368 176.191 176.600 -0.069 0.000 0.933 49 K CA -1.238 55.062 56.287 0.021 0.000 0.798 49 K CB 1.462 33.909 32.500 -0.089 0.000 1.238 49 K HN 0.206 nan 8.250 nan 0.000 0.428 50 L N 5.954 127.053 121.223 -0.206 0.000 2.433 50 L HA 0.175 4.518 4.340 0.005 0.000 0.275 50 L C 0.057 176.673 176.870 -0.424 0.000 1.128 50 L CA 0.476 54.956 54.840 -0.600 0.000 0.875 50 L CB 0.371 42.112 42.059 -0.530 0.000 1.171 50 L HN 0.760 nan 8.230 nan 0.000 0.463 51 I N 1.223 121.530 120.570 -0.438 0.000 4.338 51 I HA 0.473 4.646 4.170 0.005 0.000 0.329 51 I C 0.273 176.250 176.117 -0.234 0.000 1.378 51 I CA 0.060 61.126 61.300 -0.390 0.000 1.170 51 I CB -0.021 37.566 38.000 -0.688 0.000 1.206 51 I HN 0.462 nan 8.210 nan 0.000 0.432 52 S N 1.333 116.904 115.700 -0.215 0.000 2.533 52 S HA 0.870 5.343 4.470 0.005 0.000 0.271 52 S C -0.985 173.551 174.600 -0.106 0.000 1.143 52 S CA -0.673 57.454 58.200 -0.122 0.000 0.891 52 S CB 1.340 64.500 63.200 -0.067 0.000 1.105 52 S HN 0.347 nan 8.310 nan 0.000 0.468 53 I N 0.861 121.401 120.570 -0.050 0.000 2.865 53 I HA 1.026 5.199 4.170 0.005 0.000 0.302 53 I C -0.783 175.356 176.117 0.038 0.000 1.140 53 I CA -1.182 60.112 61.300 -0.009 0.000 1.021 53 I CB 1.991 39.973 38.000 -0.031 0.000 1.233 53 I HN 0.771 nan 8.210 nan 0.000 0.427 54 A N 2.840 125.705 122.820 0.076 0.000 2.540 54 A HA 0.801 5.124 4.320 0.005 0.000 0.297 54 A C -1.105 176.416 177.584 -0.106 0.000 1.056 54 A CA -0.475 51.552 52.037 -0.018 0.000 0.700 54 A CB 1.782 20.852 19.000 0.117 0.000 1.280 54 A HN 0.688 nan 8.150 nan 0.000 0.398 55 S N 0.562 116.003 115.700 -0.433 0.000 2.526 55 S HA 0.890 5.363 4.470 0.005 0.000 0.293 55 S C -1.253 172.822 174.600 -0.874 0.000 1.092 55 S CA -0.259 57.700 58.200 -0.403 0.000 0.980 55 S CB 0.806 64.047 63.200 0.068 0.000 1.048 55 S HN 0.495 nan 8.310 nan 0.000 0.483 56 F N 2.671 122.338 119.950 -0.473 0.000 2.565 56 F HA 0.600 5.129 4.527 0.003 0.000 0.313 56 F C 0.296 176.000 175.800 -0.160 0.000 1.091 56 F CA -0.638 57.120 58.000 -0.403 0.000 0.915 56 F CB 1.805 40.298 39.000 -0.846 0.000 1.208 56 F HN 0.675 nan 8.300 nan 0.000 0.453 57 H N 0.227 119.331 119.070 0.057 0.000 3.042 57 H HA 0.289 4.849 4.556 0.005 0.000 0.346 57 H C -1.723 173.340 175.328 -0.443 0.000 1.294 57 H CA -1.079 54.943 56.048 -0.045 0.000 1.141 57 H CB 1.545 31.266 29.762 -0.068 0.000 1.872 57 H HN 0.711 nan 8.280 nan 0.000 0.541 58 Q N 1.243 120.539 119.800 -0.840 0.000 2.297 58 Q HA 0.539 4.882 4.340 0.005 0.000 0.267 58 Q C -1.210 174.522 176.000 -0.446 0.000 1.006 58 Q CA -0.136 55.028 55.803 -1.064 0.000 0.896 58 Q CB 0.392 28.706 28.738 -0.706 0.000 1.186 58 Q HN 0.720 nan 8.270 nan 0.000 0.392 59 A N 4.450 127.089 122.820 -0.301 0.000 2.500 59 A HA 0.350 4.673 4.320 0.005 0.000 0.291 59 A C -1.577 176.161 177.584 0.258 0.000 1.048 59 A CA -0.794 51.249 52.037 0.010 0.000 0.791 59 A CB 1.401 20.411 19.000 0.017 0.000 1.309 59 A HN 0.757 nan 8.150 nan 0.000 0.397 60 E N 2.082 122.378 120.200 0.159 0.000 2.115 60 E HA 0.314 4.667 4.350 0.005 0.000 0.282 60 E C -0.342 176.281 176.600 0.038 0.000 0.987 60 E CA -0.247 56.232 56.400 0.130 0.000 0.797 60 E CB 0.630 30.362 29.700 0.054 0.000 1.086 60 E HN 0.568 nan 8.360 nan 0.000 0.397 61 H N 2.363 121.305 119.070 -0.214 0.000 2.690 61 H HA 0.029 4.588 4.556 0.006 0.000 0.314 61 H C 0.931 176.066 175.328 -0.321 0.000 1.069 61 H CA 0.074 55.833 56.048 -0.480 0.000 1.436 61 H CB 1.089 30.168 29.762 -1.138 0.000 1.462 61 H HN 0.623 nan 8.280 nan 0.000 0.511 62 S N 2.923 118.517 115.700 -0.176 0.000 2.440 62 S HA -0.138 4.335 4.470 0.005 0.000 0.238 62 S C 0.926 175.512 174.600 -0.023 0.000 1.010 62 S CA 1.332 59.479 58.200 -0.088 0.000 0.972 62 S CB -0.003 63.116 63.200 -0.135 0.000 0.774 62 S HN 0.774 nan 8.310 nan 0.000 0.501 63 E N 0.348 120.616 120.200 0.113 0.000 2.476 63 E HA 0.364 4.718 4.350 0.005 0.000 0.196 63 E C -0.405 176.047 176.600 -0.247 0.000 1.029 63 E CA -0.137 56.225 56.400 -0.063 0.000 0.896 63 E CB 0.300 29.970 29.700 -0.051 0.000 1.012 63 E HN 0.516 nan 8.360 nan 0.000 0.475 64 L N 1.283 122.339 121.223 -0.278 0.000 2.354 64 L HA 0.366 4.709 4.340 0.005 0.000 0.269 64 L C -0.176 176.560 176.870 -0.224 0.000 1.005 64 L CA -1.033 53.578 54.840 -0.381 0.000 0.819 64 L CB 1.870 43.616 42.059 -0.522 0.000 1.311 64 L HN -0.109 nan 8.230 nan 0.000 0.423 65 Q N 1.856 121.530 119.800 -0.210 0.000 2.307 65 Q HA 0.726 5.069 4.340 0.005 0.000 0.262 65 Q C -0.274 175.684 176.000 -0.070 0.000 0.961 65 Q CA -0.445 55.291 55.803 -0.113 0.000 0.882 65 Q CB 2.258 30.939 28.738 -0.095 0.000 1.264 65 Q HN 0.847 nan 8.270 nan 0.000 0.446 66 G N 1.323 110.106 108.800 -0.028 0.000 2.238 66 G HA2 -0.054 3.909 3.960 0.005 0.000 0.276 66 G HA3 -0.054 3.909 3.960 0.005 0.000 0.276 66 G C -0.025 174.892 174.900 0.028 0.000 1.744 66 G CA -0.554 44.553 45.100 0.010 0.000 0.912 66 G HN 0.512 nan 8.290 nan 0.000 0.744 67 Q N 0.365 120.186 119.800 0.034 0.000 2.119 67 Q HA -0.004 4.339 4.340 0.005 0.000 0.201 67 Q C 0.952 176.989 176.000 0.061 0.000 0.972 67 Q CA 1.323 57.149 55.803 0.038 0.000 0.847 67 Q CB 0.049 28.807 28.738 0.033 0.000 0.903 67 Q HN 0.471 nan 8.270 nan 0.000 0.433 68 K N 0.719 121.173 120.400 0.090 0.000 2.450 68 K HA 0.244 4.567 4.320 0.005 0.000 0.257 68 K C -1.530 175.189 176.600 0.197 0.000 0.953 68 K CA -0.301 56.068 56.287 0.136 0.000 0.844 68 K CB 1.356 33.948 32.500 0.155 0.000 1.103 68 K HN 0.042 nan 8.250 nan 0.000 0.429 69 Q N 2.446 122.376 119.800 0.217 0.000 2.413 69 Q HA 0.385 4.728 4.340 0.005 0.000 0.276 69 Q C -1.523 174.653 176.000 0.293 0.000 1.099 69 Q CA -1.009 54.983 55.803 0.315 0.000 0.814 69 Q CB 2.172 31.121 28.738 0.351 0.000 1.379 69 Q HN 0.447 nan 8.270 nan 0.000 0.436 70 Y N 0.514 120.885 120.300 0.119 0.000 2.446 70 Y HA 0.286 4.839 4.550 0.005 0.000 0.345 70 Y C -0.423 175.252 175.900 -0.376 0.000 0.984 70 Y CA -0.692 57.370 58.100 -0.063 0.000 1.058 70 Y CB 2.284 40.767 38.460 0.038 0.000 1.220 70 Y HN 0.490 nan 8.280 nan 0.000 0.455 71 Q N 2.944 122.358 119.800 -0.644 0.000 2.282 71 Q HA 0.503 4.846 4.340 0.005 0.000 0.260 71 Q C -1.656 174.028 176.000 -0.527 0.000 0.964 71 Q CA -1.116 54.031 55.803 -1.093 0.000 0.880 71 Q CB 1.510 29.390 28.738 -1.431 0.000 1.286 71 Q HN 0.703 nan 8.270 nan 0.000 0.445 72 L N 4.289 125.259 121.223 -0.422 0.000 2.290 72 L HA 0.465 4.808 4.340 0.005 0.000 0.284 72 L C -1.064 175.622 176.870 -0.306 0.000 1.078 72 L CA 0.353 54.955 54.840 -0.396 0.000 0.815 72 L CB 0.774 42.716 42.059 -0.195 0.000 1.162 72 L HN 0.647 nan 8.230 nan 0.000 0.435 73 R N 3.447 123.791 120.500 -0.259 0.000 2.854 73 R HA 0.596 4.939 4.340 0.005 0.000 0.271 73 R C 0.155 176.479 176.300 0.040 0.000 0.994 73 R CA -0.573 55.485 56.100 -0.071 0.000 0.945 73 R CB 1.772 32.077 30.300 0.009 0.000 1.194 73 R HN 0.895 nan 8.270 nan 0.000 0.476 74 G N 1.537 110.454 108.800 0.196 0.000 2.273 74 G HA2 -0.280 3.684 3.960 0.005 0.000 0.280 74 G HA3 -0.280 3.684 3.960 0.005 0.000 0.280 74 G C -0.118 174.833 174.900 0.085 0.000 1.047 74 G CA 0.521 45.766 45.100 0.241 0.000 0.869 74 G HN 0.433 nan 8.290 nan 0.000 0.502 75 M N 0.708 120.345 119.600 0.061 0.000 2.143 75 M HA 0.656 5.139 4.480 0.005 0.000 0.348 75 M C 0.196 176.496 176.300 -0.000 0.000 1.375 75 M CA 0.408 55.734 55.300 0.044 0.000 1.124 75 M CB 0.520 33.198 32.600 0.131 0.000 1.669 75 M HN 1.365 nan 8.290 nan 0.000 0.469 76 A N 3.430 126.230 122.820 -0.034 0.000 2.566 76 A HA 0.772 5.095 4.320 0.005 0.000 0.297 76 A C -0.987 176.544 177.584 -0.088 0.000 1.059 76 A CA -0.754 51.241 52.037 -0.070 0.000 0.691 76 A CB 1.422 20.401 19.000 -0.034 0.000 1.282 76 A HN 0.630 nan 8.150 nan 0.000 0.401 77 T N 1.969 116.455 114.554 -0.113 0.000 2.861 77 T HA 0.509 4.862 4.350 0.005 0.000 0.287 77 T C -0.506 174.160 174.700 -0.058 0.000 1.003 77 T CA -0.422 61.623 62.100 -0.092 0.000 0.977 77 T CB 1.249 70.054 68.868 -0.105 0.000 0.996 77 T HN 0.725 nan 8.240 nan 0.000 0.448 78 L N 3.159 124.367 121.223 -0.025 0.000 2.453 78 L HA 0.236 4.579 4.340 0.005 0.000 0.272 78 L C 0.628 177.552 176.870 0.090 0.000 1.182 78 L CA 0.169 55.030 54.840 0.035 0.000 0.858 78 L CB 0.034 42.124 42.059 0.052 0.000 1.120 78 L HN 0.607 nan 8.230 nan 0.000 0.474 79 E N 3.422 123.644 120.200 0.038 0.000 2.502 79 E HA 0.258 4.611 4.350 0.005 0.000 0.261 79 E C 0.948 177.550 176.600 0.003 0.000 0.974 79 E CA 1.035 57.437 56.400 0.002 0.000 0.936 79 E CB 0.175 29.864 29.700 -0.019 0.000 0.926 79 E HN 0.911 nan 8.360 nan 0.000 0.459 80 G N 2.645 111.377 108.800 -0.114 0.000 2.279 80 G HA2 -0.313 3.650 3.960 0.005 0.000 0.223 80 G HA3 -0.313 3.650 3.960 0.005 0.000 0.223 80 G C 0.400 174.954 174.900 -0.576 0.000 1.015 80 G CA 0.077 44.971 45.100 -0.343 0.000 0.621 80 G HN 0.590 nan 8.290 nan 0.000 0.506 81 Y N 1.391 121.609 120.300 -0.138 0.000 2.588 81 Y HA 0.455 5.007 4.550 0.004 0.000 0.247 81 Y C 1.641 177.435 175.900 -0.176 0.000 1.157 81 Y CA -0.595 57.383 58.100 -0.202 0.000 1.215 81 Y CB 0.483 38.828 38.460 -0.191 0.000 1.245 81 Y HN 0.146 nan 8.280 nan 0.000 0.534 82 R N 1.227 121.707 120.500 -0.034 0.000 2.707 82 R HA 0.091 4.434 4.340 0.005 0.000 0.270 82 R C 0.288 176.544 176.300 -0.074 0.000 1.083 82 R CA 0.076 56.136 56.100 -0.065 0.000 1.182 82 R CB 0.208 30.456 30.300 -0.085 0.000 1.084 82 R HN 0.192 nan 8.270 nan 0.000 0.528 83 E N 0.258 120.423 120.200 -0.059 0.000 3.070 83 E HA -0.195 4.158 4.350 0.005 0.000 0.285 83 E C -0.174 176.407 176.600 -0.031 0.000 0.972 83 E CA 0.753 57.129 56.400 -0.039 0.000 0.915 83 E CB -1.076 28.596 29.700 -0.047 0.000 1.466 83 E HN 0.628 nan 8.360 nan 0.000 0.432 84 Q N 0.033 119.815 119.800 -0.029 0.000 2.159 84 Q HA 0.149 4.492 4.340 0.005 0.000 0.217 84 Q C 0.366 176.383 176.000 0.027 0.000 0.818 84 Q CA -0.236 55.555 55.803 -0.019 0.000 1.008 84 Q CB 0.746 29.436 28.738 -0.079 0.000 1.148 84 Q HN 0.160 nan 8.270 nan 0.000 0.491 85 K N -0.743 119.682 120.400 0.042 0.000 3.341 85 K HA -0.224 4.099 4.320 0.005 0.000 0.305 85 K C 0.971 177.623 176.600 0.087 0.000 1.270 85 K CA 0.854 57.185 56.287 0.075 0.000 0.897 85 K CB -2.128 30.416 32.500 0.073 0.000 1.264 85 K HN 0.320 nan 8.250 nan 0.000 0.468 86 A N 0.416 123.273 122.820 0.063 0.000 1.845 86 A HA -0.024 4.299 4.320 0.005 0.000 0.215 86 A C 2.370 180.009 177.584 0.092 0.000 1.195 86 A CA 2.416 54.491 52.037 0.064 0.000 0.616 86 A CB -0.762 18.250 19.000 0.022 0.000 0.832 86 A HN 0.499 nan 8.150 nan 0.000 0.443 87 G N -0.892 107.964 108.800 0.094 0.000 2.421 87 G HA2 -0.153 3.810 3.960 0.005 0.000 0.216 87 G HA3 -0.153 3.810 3.960 0.005 0.000 0.216 87 G C 1.832 176.903 174.900 0.285 0.000 1.171 87 G CA 1.348 46.557 45.100 0.181 0.000 0.775 87 G HN 0.479 nan 8.290 nan 0.000 0.543 88 S N 0.827 116.682 115.700 0.259 0.000 2.383 88 S HA -0.118 4.355 4.470 0.005 0.000 0.229 88 S C 2.745 177.437 174.600 0.153 0.000 1.030 88 S CA 1.457 59.753 58.200 0.161 0.000 1.002 88 S CB -0.235 63.030 63.200 0.108 0.000 0.829 88 S HN 0.387 nan 8.310 nan 0.000 0.467 89 S N 1.643 117.431 115.700 0.147 0.000 2.383 89 S HA 0.065 4.538 4.470 0.005 0.000 0.227 89 S C 1.791 176.498 174.600 0.178 0.000 1.026 89 S CA 0.802 59.089 58.200 0.145 0.000 0.981 89 S CB -0.390 62.885 63.200 0.123 0.000 0.818 89 S HN 0.379 nan 8.310 nan 0.000 0.472 90 L N 1.037 122.375 121.223 0.191 0.000 2.046 90 L HA -0.097 4.246 4.340 0.005 0.000 0.208 90 L C 2.223 179.276 176.870 0.304 0.000 1.077 90 L CA 0.949 55.933 54.840 0.241 0.000 0.747 90 L CB -0.648 41.563 42.059 0.254 0.000 0.896 90 L HN 0.305 nan 8.230 nan 0.000 0.432 91 I N 0.284 121.039 120.570 0.307 0.000 2.252 91 I HA -0.242 3.931 4.170 0.005 0.000 0.245 91 I C 2.477 178.715 176.117 0.202 0.000 1.102 91 I CA 1.528 63.023 61.300 0.324 0.000 1.385 91 I CB -0.842 37.353 38.000 0.325 0.000 1.064 91 I HN 0.291 nan 8.210 nan 0.000 0.414 92 K N -0.366 120.134 120.400 0.167 0.000 2.057 92 K HA -0.227 4.096 4.320 0.005 0.000 0.207 92 K C 2.177 178.829 176.600 0.087 0.000 1.049 92 K CA 1.408 57.760 56.287 0.108 0.000 0.931 92 K CB -0.355 32.202 32.500 0.096 0.000 0.714 92 K HN 0.326 nan 8.250 nan 0.000 0.440 93 H N 0.458 119.550 119.070 0.038 0.000 2.353 93 H HA -0.065 4.494 4.556 0.004 0.000 0.300 93 H C 1.880 177.177 175.328 -0.051 0.000 1.090 93 H CA 1.764 57.817 56.048 0.008 0.000 1.327 93 H CB 0.041 29.832 29.762 0.048 0.000 1.383 93 H HN 0.248 nan 8.280 nan 0.000 0.508 94 A N 0.619 123.477 122.820 0.063 0.000 1.902 94 A HA -0.201 4.122 4.320 0.005 0.000 0.217 94 A C 2.178 179.640 177.584 -0.204 0.000 1.181 94 A CA 1.834 53.751 52.037 -0.200 0.000 0.623 94 A CB -0.462 18.036 19.000 -0.837 0.000 0.818 94 A HN 0.652 nan 8.150 nan 0.000 0.443 95 E N -0.235 119.899 120.200 -0.110 0.000 2.118 95 E HA -0.216 4.137 4.350 0.005 0.000 0.195 95 E C 1.966 178.488 176.600 -0.131 0.000 0.992 95 E CA 1.428 57.772 56.400 -0.093 0.000 0.804 95 E CB -0.171 29.510 29.700 -0.031 0.000 0.741 95 E HN 0.760 nan 8.360 nan 0.000 0.458 96 E N 0.494 120.599 120.200 -0.158 0.000 2.077 96 E HA -0.174 4.179 4.350 0.005 0.000 0.193 96 E C 2.132 178.596 176.600 -0.226 0.000 0.989 96 E CA 0.880 57.165 56.400 -0.191 0.000 0.800 96 E CB -0.094 29.456 29.700 -0.250 0.000 0.746 96 E HN 0.278 nan 8.360 nan 0.000 0.452 97 I N 1.041 121.438 120.570 -0.287 0.000 2.226 97 I HA -0.282 3.891 4.170 0.005 0.000 0.245 97 I C 2.306 178.231 176.117 -0.320 0.000 1.100 97 I CA 1.050 62.137 61.300 -0.354 0.000 1.374 97 I CB -0.190 37.478 38.000 -0.554 0.000 1.057 97 I HN 0.107 nan 8.210 nan 0.000 0.413 98 L N -0.055 120.994 121.223 -0.291 0.000 2.056 98 L HA -0.148 4.196 4.340 0.005 0.000 0.207 98 L C 2.751 179.504 176.870 -0.194 0.000 1.078 98 L CA 1.235 55.885 54.840 -0.316 0.000 0.749 98 L CB -0.589 41.284 42.059 -0.310 0.000 0.901 98 L HN 0.152 nan 8.230 nan 0.000 0.433 99 R N 0.246 120.658 120.500 -0.146 0.000 2.081 99 R HA -0.192 4.151 4.340 0.005 0.000 0.235 99 R C 2.339 178.585 176.300 -0.090 0.000 1.131 99 R CA 1.356 57.398 56.100 -0.096 0.000 0.960 99 R CB -0.214 30.036 30.300 -0.083 0.000 0.856 99 R HN 0.246 nan 8.270 nan 0.000 0.436 100 K N 0.821 121.150 120.400 -0.118 0.000 2.097 100 K HA -0.116 4.207 4.320 0.005 0.000 0.206 100 K C 1.789 178.339 176.600 -0.083 0.000 1.049 100 K CA 1.221 57.447 56.287 -0.102 0.000 0.933 100 K CB 0.115 32.539 32.500 -0.126 0.000 0.717 100 K HN 0.065 nan 8.250 nan 0.000 0.442 101 R N -0.764 119.675 120.500 -0.101 0.000 2.323 101 R HA 0.014 4.357 4.340 0.005 0.000 0.198 101 R C 0.816 177.114 176.300 -0.003 0.000 0.988 101 R CA 0.603 56.672 56.100 -0.052 0.000 1.041 101 R CB 0.174 30.433 30.300 -0.069 0.000 0.926 101 R HN 0.451 nan 8.270 nan 0.000 0.476 102 G N 0.722 109.512 108.800 -0.017 0.000 2.160 102 G HA2 -0.324 3.639 3.960 0.005 0.000 0.251 102 G HA3 -0.324 3.639 3.960 0.005 0.000 0.251 102 G C 0.183 175.110 174.900 0.046 0.000 1.008 102 G CA 0.131 45.239 45.100 0.013 0.000 0.724 102 G HN 0.514 nan 8.290 nan 0.000 0.514 103 A N -0.448 122.394 122.820 0.037 0.000 2.407 103 A HA 0.571 4.894 4.320 0.005 0.000 0.248 103 A C 1.127 178.753 177.584 0.070 0.000 1.082 103 A CA 0.662 52.758 52.037 0.099 0.000 0.785 103 A CB 0.407 19.442 19.000 0.058 0.000 1.020 103 A HN 0.213 nan 8.150 nan 0.000 0.489 104 D N -0.281 120.181 120.400 0.104 0.000 2.355 104 D HA 0.227 4.870 4.640 0.005 0.000 0.206 104 D C 0.083 176.435 176.300 0.087 0.000 1.010 104 D CA 1.020 55.066 54.000 0.076 0.000 0.875 104 D CB 0.206 41.049 40.800 0.071 0.000 0.966 104 D HN 0.537 nan 8.370 nan 0.000 0.512 105 L N -1.908 119.397 121.223 0.137 0.000 2.710 105 L HA 0.545 4.888 4.340 0.005 0.000 0.260 105 L C -1.882 175.127 176.870 0.232 0.000 0.993 105 L CA -1.229 53.707 54.840 0.159 0.000 0.877 105 L CB 1.760 43.931 42.059 0.186 0.000 1.461 105 L HN -0.267 nan 8.230 nan 0.000 0.413 106 L N 3.265 124.605 121.223 0.195 0.000 2.333 106 L HA 0.850 5.193 4.340 0.005 0.000 0.280 106 L C -1.211 175.873 176.870 0.356 0.000 1.004 106 L CA -0.179 54.804 54.840 0.239 0.000 0.820 106 L CB 1.610 43.779 42.059 0.184 0.000 1.247 106 L HN 0.882 nan 8.230 nan 0.000 0.416 107 W N 4.685 126.130 121.300 0.242 0.000 2.975 107 W HA 0.771 5.433 4.660 0.003 0.000 0.342 107 W C -1.509 175.120 176.519 0.183 0.000 1.168 107 W CA -1.196 56.294 57.345 0.243 0.000 1.141 107 W CB 0.896 30.448 29.460 0.154 0.000 1.445 107 W HN 0.947 nan 8.180 nan 0.000 0.560 108 C N 0.598 120.123 119.300 0.376 0.000 3.082 108 C HA 0.449 4.912 4.460 0.005 0.000 0.324 108 C C -0.739 174.423 174.990 0.287 0.000 1.210 108 C CA -0.968 58.109 59.018 0.099 0.000 1.366 108 C CB 1.411 29.033 27.740 -0.196 0.000 1.756 108 C HN 0.674 nan 8.230 nan 0.000 0.485 109 N N 2.008 120.898 118.700 0.316 0.000 2.663 109 N HA 0.437 5.180 4.740 0.005 0.000 0.250 109 N C 0.323 175.983 175.510 0.250 0.000 1.129 109 N CA 0.354 53.630 53.050 0.377 0.000 0.995 109 N CB 1.322 40.092 38.487 0.472 0.000 1.324 109 N HN 1.034 nan 8.380 nan 0.000 0.512 110 A N 2.706 125.586 122.820 0.101 0.000 2.440 110 A HA 0.210 4.533 4.320 0.005 0.000 0.251 110 A C 0.658 178.217 177.584 -0.041 0.000 1.089 110 A CA -0.437 51.611 52.037 0.018 0.000 0.779 110 A CB 0.445 19.400 19.000 -0.075 0.000 1.022 110 A HN 0.520 nan 8.150 nan 0.000 0.492 111 R N 1.616 122.031 120.500 -0.142 0.000 2.538 111 R HA 0.066 4.409 4.340 0.005 0.000 0.282 111 R C 1.483 177.656 176.300 -0.211 0.000 1.009 111 R CA 0.709 56.543 56.100 -0.443 0.000 1.063 111 R CB 0.215 30.343 30.300 -0.286 0.000 0.945 111 R HN 0.936 nan 8.270 nan 0.000 0.414 112 T N -1.687 112.718 114.554 -0.248 0.000 2.833 112 T HA -0.198 4.155 4.350 0.005 0.000 0.269 112 T C 1.901 176.559 174.700 -0.069 0.000 1.054 112 T CA 1.429 63.459 62.100 -0.116 0.000 1.135 112 T CB -0.190 68.611 68.868 -0.112 0.000 0.869 112 T HN 0.635 nan 8.240 nan 0.000 0.466 113 S N 1.890 117.533 115.700 -0.095 0.000 2.469 113 S HA 0.193 4.666 4.470 0.005 0.000 0.238 113 S C 1.982 176.554 174.600 -0.046 0.000 0.998 113 S CA 0.504 58.663 58.200 -0.067 0.000 0.957 113 S CB -0.549 62.603 63.200 -0.081 0.000 0.764 113 S HN 0.769 nan 8.310 nan 0.000 0.514 114 A N 1.346 124.154 122.820 -0.019 0.000 2.430 114 A HA 0.446 4.769 4.320 0.005 0.000 0.243 114 A C 2.028 179.682 177.584 0.115 0.000 1.254 114 A CA 0.472 52.515 52.037 0.011 0.000 0.914 114 A CB -0.460 18.549 19.000 0.016 0.000 0.998 114 A HN 0.630 nan 8.150 nan 0.000 0.515 115 S N -0.175 115.592 115.700 0.111 0.000 2.383 115 S HA -0.109 4.364 4.470 0.005 0.000 0.229 115 S C 1.947 176.614 174.600 0.112 0.000 1.030 115 S CA 1.659 59.949 58.200 0.150 0.000 1.002 115 S CB -0.946 62.302 63.200 0.080 0.000 0.829 115 S HN 0.654 nan 8.310 nan 0.000 0.467 116 G N -0.072 108.764 108.800 0.061 0.000 2.443 116 G HA2 -0.140 3.823 3.960 0.005 0.000 0.219 116 G HA3 -0.140 3.823 3.960 0.005 0.000 0.219 116 G C 1.211 176.129 174.900 0.030 0.000 1.131 116 G CA 0.778 45.902 45.100 0.040 0.000 0.775 116 G HN 0.636 nan 8.290 nan 0.000 0.547 117 Y N 0.659 120.865 120.300 -0.156 0.000 2.133 117 Y HA -0.129 4.422 4.550 0.001 0.000 0.287 117 Y C 2.492 178.202 175.900 -0.317 0.000 1.134 117 Y CA 1.307 59.240 58.100 -0.278 0.000 1.133 117 Y CB -0.371 37.823 38.460 -0.443 0.000 0.987 117 Y HN 0.227 nan 8.280 nan 0.000 0.502 118 Y N 0.782 120.920 120.300 -0.270 0.000 2.224 118 Y HA -0.173 4.382 4.550 0.008 0.000 0.289 118 Y C 2.650 178.458 175.900 -0.155 0.000 1.146 118 Y CA 1.805 59.600 58.100 -0.508 0.000 1.182 118 Y CB -0.723 37.387 38.460 -0.583 0.000 0.983 118 Y HN 0.110 nan 8.280 nan 0.000 0.524 119 K N 0.603 121.046 120.400 0.072 0.000 2.063 119 K HA -0.201 4.122 4.320 0.005 0.000 0.208 119 K C 1.986 178.610 176.600 0.040 0.000 1.048 119 K CA 1.467 57.800 56.287 0.077 0.000 0.928 119 K CB -0.009 32.523 32.500 0.053 0.000 0.713 119 K HN 0.088 nan 8.250 nan 0.000 0.442 120 K N 0.476 120.865 120.400 -0.018 0.000 2.209 120 K HA -0.107 4.216 4.320 0.005 0.000 0.204 120 K C 1.787 178.373 176.600 -0.022 0.000 1.048 120 K CA 0.943 57.214 56.287 -0.026 0.000 0.940 120 K CB -0.033 32.443 32.500 -0.040 0.000 0.729 120 K HN 0.283 nan 8.250 nan 0.000 0.451 121 L N 0.029 121.231 121.223 -0.035 0.000 2.612 121 L HA 0.068 4.411 4.340 0.005 0.000 0.230 121 L C 0.951 177.942 176.870 0.201 0.000 1.140 121 L CA 0.293 55.174 54.840 0.068 0.000 0.896 121 L CB -0.091 41.987 42.059 0.031 0.000 1.065 121 L HN 0.349 nan 8.230 nan 0.000 0.447 122 G N -0.788 108.104 108.800 0.152 0.000 2.132 122 G HA2 -0.288 3.675 3.960 0.005 0.000 0.234 122 G HA3 -0.288 3.675 3.960 0.005 0.000 0.234 122 G C 0.069 174.998 174.900 0.047 0.000 0.989 122 G CA -0.486 44.657 45.100 0.071 0.000 0.676 122 G HN 0.127 nan 8.290 nan 0.000 0.522 123 F N 1.621 121.535 119.950 -0.060 0.000 2.389 123 F HA 0.652 5.179 4.527 0.001 0.000 0.337 123 F C 1.055 176.752 175.800 -0.171 0.000 1.112 123 F CA -0.250 57.681 58.000 -0.114 0.000 1.192 123 F CB 1.579 40.574 39.000 -0.008 0.000 1.185 123 F HN 0.024 nan 8.300 nan 0.000 0.552 124 S N 0.778 116.352 115.700 -0.209 0.000 2.593 124 S HA 0.393 4.866 4.470 0.005 0.000 0.297 124 S C -0.593 173.972 174.600 -0.059 0.000 1.112 124 S CA -0.979 57.098 58.200 -0.206 0.000 1.043 124 S CB 1.300 64.256 63.200 -0.405 0.000 1.054 124 S HN 0.477 nan 8.310 nan 0.000 0.516 125 E N 1.220 121.452 120.200 0.053 0.000 2.313 125 E HA 0.332 4.685 4.350 0.005 0.000 0.272 125 E C -0.442 176.271 176.600 0.188 0.000 1.038 125 E CA -0.362 56.114 56.400 0.127 0.000 0.863 125 E CB 0.918 30.676 29.700 0.097 0.000 1.060 125 E HN 0.408 nan 8.360 nan 0.000 0.402 126 Q N 1.148 121.069 119.800 0.201 0.000 2.347 126 Q HA 0.474 4.817 4.340 0.005 0.000 0.271 126 Q C -0.118 175.937 176.000 0.091 0.000 1.064 126 Q CA -0.013 55.876 55.803 0.142 0.000 0.800 126 Q CB 1.741 30.529 28.738 0.083 0.000 1.304 126 Q HN 0.731 nan 8.270 nan 0.000 0.438 127 G N 2.411 111.250 108.800 0.065 0.000 2.598 127 G HA2 -0.201 3.762 3.960 0.005 0.000 0.244 127 G HA3 -0.201 3.762 3.960 0.005 0.000 0.244 127 G C -0.921 174.039 174.900 0.099 0.000 1.302 127 G CA -0.183 44.955 45.100 0.064 0.000 0.903 127 G HN 0.608 nan 8.290 nan 0.000 0.575 128 E N -0.756 119.521 120.200 0.128 0.000 2.222 128 E HA 0.558 4.911 4.350 0.005 0.000 0.267 128 E C 0.438 177.173 176.600 0.224 0.000 0.963 128 E CA -0.830 55.654 56.400 0.141 0.000 0.837 128 E CB 1.794 31.563 29.700 0.115 0.000 1.183 128 E HN 0.600 nan 8.360 nan 0.000 0.403 129 V N 2.491 122.492 119.914 0.145 0.000 2.673 129 V HA 0.054 4.177 4.120 0.005 0.000 0.303 129 V C 0.026 176.238 176.094 0.198 0.000 1.046 129 V CA 0.556 62.913 62.300 0.095 0.000 1.126 129 V CB -0.846 30.990 31.823 0.021 0.000 0.934 129 V HN 0.528 nan 8.190 nan 0.000 0.487 130 F N 1.411 121.409 119.950 0.081 0.000 2.599 130 F HA 0.705 5.236 4.527 0.006 0.000 0.311 130 F C -0.642 175.220 175.800 0.103 0.000 1.076 130 F CA -1.468 56.575 58.000 0.073 0.000 0.937 130 F CB 1.303 40.337 39.000 0.057 0.000 1.282 130 F HN 0.330 nan 8.300 nan 0.000 0.460 131 D N 1.337 121.851 120.400 0.189 0.000 2.177 131 D HA 0.363 5.006 4.640 0.005 0.000 0.247 131 D C -0.473 175.926 176.300 0.166 0.000 1.063 131 D CA -0.017 54.054 54.000 0.118 0.000 0.867 131 D CB 2.042 42.895 40.800 0.088 0.000 1.168 131 D HN 0.766 nan 8.370 nan 0.000 0.445 132 T N -0.948 113.675 114.554 0.116 0.000 2.991 132 T HA 0.469 4.822 4.350 0.005 0.000 0.347 132 T C -2.821 171.912 174.700 0.054 0.000 1.122 132 T CA -2.104 60.029 62.100 0.055 0.000 1.062 132 T CB 1.424 70.235 68.868 -0.096 0.000 1.043 132 T HN -0.079 nan 8.240 nan 0.000 0.491 133 P HA 0.214 nan 4.420 nan 0.000 0.269 133 P C -1.551 175.768 177.300 0.032 0.000 1.215 133 P CA -1.204 61.921 63.100 0.042 0.000 0.780 133 P CB 0.251 31.971 31.700 0.034 0.000 0.898 134 P HA 0.036 nan 4.420 nan 0.000 0.257 134 P C 0.429 177.756 177.300 0.045 0.000 1.281 134 P CA 0.340 63.461 63.100 0.034 0.000 0.826 134 P CB 0.113 31.829 31.700 0.026 0.000 1.237 135 V N -4.164 115.794 119.914 0.072 0.000 3.342 135 V HA 0.598 4.721 4.120 0.005 0.000 0.322 135 V C 0.833 177.029 176.094 0.170 0.000 1.370 135 V CA -0.004 62.362 62.300 0.109 0.000 1.170 135 V CB -0.643 31.261 31.823 0.136 0.000 1.101 135 V HN 0.332 nan 8.190 nan 0.000 0.442 136 G N 1.312 110.190 108.800 0.129 0.000 2.632 136 G HA2 -0.143 3.820 3.960 0.005 0.000 0.224 136 G HA3 -0.143 3.820 3.960 0.005 0.000 0.224 136 G C -2.822 172.144 174.900 0.110 0.000 1.341 136 G CA -0.330 44.814 45.100 0.074 0.000 0.880 136 G HN 0.536 nan 8.290 nan 0.000 0.566 137 P HA 0.397 nan 4.420 nan 0.000 0.271 137 P C -0.616 176.500 177.300 -0.307 0.000 1.216 137 P CA 0.519 63.561 63.100 -0.097 0.000 0.771 137 P CB 0.735 32.374 31.700 -0.101 0.000 0.864 138 H N 1.332 120.100 119.070 -0.503 0.000 2.894 138 H HA 0.736 5.296 4.556 0.006 0.000 0.368 138 H C -0.630 174.280 175.328 -0.696 0.000 1.181 138 H CA -0.701 54.971 56.048 -0.625 0.000 1.146 138 H CB 1.815 31.093 29.762 -0.807 0.000 1.839 138 H HN 0.304 nan 8.280 nan 0.000 0.557 139 I N 1.445 121.897 120.570 -0.197 0.000 2.607 139 I HA 0.246 4.419 4.170 0.005 0.000 0.290 139 I C -1.606 174.625 176.117 0.190 0.000 1.129 139 I CA -0.846 60.470 61.300 0.027 0.000 1.042 139 I CB 1.385 39.404 38.000 0.032 0.000 1.242 139 I HN 0.479 nan 8.210 nan 0.000 0.421 140 L N 8.256 129.680 121.223 0.334 0.000 2.513 140 L HA 0.391 4.734 4.340 0.005 0.000 0.272 140 L C -0.860 176.147 176.870 0.227 0.000 1.187 140 L CA 1.224 56.231 54.840 0.279 0.000 0.895 140 L CB -0.087 42.054 42.059 0.136 0.000 1.147 140 L HN 0.610 nan 8.230 nan 0.000 0.483 141 M N 6.137 125.889 119.600 0.253 0.000 2.572 141 M HA 0.486 4.969 4.480 0.005 0.000 0.299 141 M C -1.430 175.177 176.300 0.512 0.000 1.205 141 M CA -0.723 54.752 55.300 0.293 0.000 0.876 141 M CB 2.269 34.941 32.600 0.121 0.000 1.728 141 M HN 0.607 nan 8.290 nan 0.000 0.458 142 Y N -0.912 119.580 120.300 0.320 0.000 2.597 142 Y HA 0.774 5.330 4.550 0.010 0.000 0.340 142 Y C -1.789 174.006 175.900 -0.174 0.000 1.097 142 Y CA -1.288 56.920 58.100 0.179 0.000 1.037 142 Y CB 1.582 40.102 38.460 0.100 0.000 1.305 142 Y HN 0.664 nan 8.280 nan 0.000 0.463 143 K N 2.785 122.905 120.400 -0.467 0.000 2.471 143 K HA 0.463 4.786 4.320 0.005 0.000 0.252 143 K C -1.299 175.199 176.600 -0.169 0.000 0.938 143 K CA -0.910 55.011 56.287 -0.611 0.000 0.796 143 K CB 1.809 33.610 32.500 -1.166 0.000 1.161 143 K HN 0.950 nan 8.250 nan 0.000 0.425 144 R N 4.457 124.927 120.500 -0.051 0.000 2.340 144 R HA 0.222 4.565 4.340 0.005 0.000 0.300 144 R C 0.789 177.070 176.300 -0.032 0.000 1.069 144 R CA 0.027 56.148 56.100 0.034 0.000 0.984 144 R CB 0.362 30.710 30.300 0.079 0.000 1.003 144 R HN 0.733 nan 8.270 nan 0.000 0.459 145 I N -0.082 120.480 120.570 -0.013 0.000 4.050 145 I HA 0.239 4.412 4.170 0.005 0.000 0.327 145 I C 0.135 176.242 176.117 -0.017 0.000 1.473 145 I CA -0.719 60.563 61.300 -0.030 0.000 1.124 145 I CB 0.673 38.649 38.000 -0.039 0.000 1.129 145 I HN 0.434 nan 8.210 nan 0.000 0.428 146 T N 0.000 114.553 114.554 -0.002 0.000 3.816 146 T HA 0.000 4.353 4.350 0.005 0.000 0.228 146 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 146 T CB 0.000 68.874 68.868 0.009 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658