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 1mel_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQLQASGGGS VQAGGSLRLS cAASGYTIGP YcMGWFRQAP GKEREGVAAI DATA SEQUENCE NMGGGITYYA DSVKGRFTIS QDNAKNTVYL LMNSLEPEDT AIYYcAADST DATA SEQUENCE IYASYYEcGH GLSTGGYGYD SWGQGTQVTV SS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.046 176.094 -0.079 0.000 1.182 2 V CA 0.000 62.171 62.300 -0.215 0.000 1.235 2 V CB 0.000 31.618 31.823 -0.342 0.000 1.184 3 Q N 3.708 123.493 119.800 -0.025 0.000 2.289 3 Q HA 0.665 5.005 4.340 0.001 0.000 0.270 3 Q C -1.562 174.464 176.000 0.044 0.000 1.038 3 Q CA -0.661 55.151 55.803 0.014 0.000 0.812 3 Q CB 3.194 31.939 28.738 0.011 0.000 1.300 3 Q HN 0.672 nan 8.270 nan 0.000 0.427 4 L N 3.337 124.584 121.223 0.039 0.000 2.387 4 L HA 0.345 4.685 4.340 0.001 0.000 0.259 4 L C -0.791 176.083 176.870 0.007 0.000 1.050 4 L CA -0.523 54.326 54.840 0.016 0.000 0.922 4 L CB 1.061 43.116 42.059 -0.006 0.000 1.280 4 L HN 0.491 nan 8.230 nan 0.000 0.449 5 Q N 2.501 122.307 119.800 0.011 0.000 2.344 5 Q HA 0.476 4.816 4.340 0.001 0.000 0.253 5 Q C 0.109 176.124 176.000 0.024 0.000 1.050 5 Q CA -0.017 55.800 55.803 0.024 0.000 0.912 5 Q CB 1.498 30.254 28.738 0.030 0.000 1.258 5 Q HN 0.607 nan 8.270 nan 0.000 0.443 6 A N 2.343 125.189 122.820 0.042 0.000 2.306 6 A HA 0.755 5.076 4.320 0.001 0.000 0.314 6 A C -0.200 177.462 177.584 0.129 0.000 1.164 6 A CA -0.452 51.642 52.037 0.096 0.000 0.822 6 A CB 0.794 19.859 19.000 0.108 0.000 1.130 6 A HN 0.710 nan 8.150 nan 0.000 0.496 7 S N 0.728 116.529 115.700 0.167 0.000 2.661 7 S HA 0.949 5.420 4.470 0.001 0.000 0.285 7 S C 0.180 174.845 174.600 0.108 0.000 1.138 7 S CA 0.000 58.272 58.200 0.119 0.000 0.855 7 S CB 1.164 64.423 63.200 0.097 0.000 1.136 7 S HN 2.740 nan 8.310 nan 0.000 0.484 8 G N -0.349 108.484 108.800 0.056 0.000 2.548 8 G HA2 0.442 4.402 3.960 0.001 0.000 0.208 8 G HA3 0.442 4.402 3.960 0.001 0.000 0.208 8 G C 0.529 175.419 174.900 -0.018 0.000 1.308 8 G CA 0.157 45.261 45.100 0.007 0.000 0.924 8 G HN 2.853 nan 8.290 nan 0.000 0.540 9 G N -2.278 106.476 108.800 -0.077 0.000 2.710 9 G HA2 0.508 4.468 3.960 0.001 0.000 0.668 9 G HA3 0.508 4.468 3.960 0.001 0.000 0.668 9 G C 0.915 175.782 174.900 -0.056 0.000 1.320 9 G CA 0.833 45.880 45.100 -0.090 0.000 0.860 9 G HN 3.273 nan 8.290 nan 0.000 0.538 10 G N -1.781 106.994 108.800 -0.042 0.000 2.306 10 G HA2 0.497 4.457 3.960 0.001 0.000 0.262 10 G HA3 0.497 4.457 3.960 0.001 0.000 0.262 10 G C -0.057 174.830 174.900 -0.022 0.000 1.263 10 G CA 0.456 45.544 45.100 -0.020 0.000 1.088 10 G HN 2.188 nan 8.290 nan 0.000 0.489 11 S N -1.061 114.631 115.700 -0.014 0.000 2.585 11 S HA 0.761 5.231 4.470 0.001 0.000 0.277 11 S C -0.201 174.387 174.600 -0.020 0.000 1.241 11 S CA 0.052 58.246 58.200 -0.009 0.000 1.041 11 S CB 1.754 64.955 63.200 0.002 0.000 0.987 11 S HN 1.779 nan 8.310 nan 0.000 0.512 12 V N 2.210 122.114 119.914 -0.017 0.000 3.087 12 V HA 0.393 4.514 4.120 0.001 0.000 0.306 12 V C -1.404 174.685 176.094 -0.008 0.000 1.187 12 V CA -0.856 61.431 62.300 -0.022 0.000 0.999 12 V CB 2.256 34.054 31.823 -0.042 0.000 1.049 12 V HN 0.962 nan 8.190 nan 0.000 0.431 13 Q N 2.971 122.766 119.800 -0.008 0.000 2.373 13 Q HA 0.593 4.934 4.340 0.001 0.000 0.255 13 Q C 0.310 176.312 176.000 0.004 0.000 0.980 13 Q CA 0.158 55.961 55.803 -0.001 0.000 0.882 13 Q CB 1.328 30.064 28.738 -0.004 0.000 1.249 13 Q HN 1.049 nan 8.270 nan 0.000 0.438 14 A N 1.298 124.125 122.820 0.011 0.000 2.540 14 A HA 0.379 4.699 4.320 0.001 0.000 0.239 14 A C 1.177 178.768 177.584 0.012 0.000 1.061 14 A CA 0.758 52.806 52.037 0.018 0.000 0.758 14 A CB -0.527 18.485 19.000 0.019 0.000 0.991 14 A HN 1.026 nan 8.150 nan 0.000 0.502 15 G N 1.189 109.999 108.800 0.017 0.000 2.175 15 G HA2 0.033 3.994 3.960 0.001 0.000 0.244 15 G HA3 0.033 3.994 3.960 0.001 0.000 0.244 15 G C 0.844 175.745 174.900 0.003 0.000 0.982 15 G CA 0.528 45.635 45.100 0.011 0.000 0.641 15 G HN 1.843 nan 8.290 nan 0.000 0.527 16 G N -0.810 107.988 108.800 -0.002 0.000 2.606 16 G HA2 0.735 4.695 3.960 0.001 0.000 0.262 16 G HA3 0.735 4.695 3.960 0.001 0.000 0.262 16 G C -0.228 174.652 174.900 -0.034 0.000 1.394 16 G CA 0.446 45.535 45.100 -0.019 0.000 1.044 16 G HN 1.026 nan 8.290 nan 0.000 0.553 17 S N -1.521 114.143 115.700 -0.060 0.000 2.541 17 S HA 0.652 5.122 4.470 0.001 0.000 0.271 17 S C -1.121 173.399 174.600 -0.134 0.000 1.133 17 S CA -0.353 57.788 58.200 -0.099 0.000 0.876 17 S CB 1.742 64.890 63.200 -0.086 0.000 1.105 17 S HN 0.477 nan 8.310 nan 0.000 0.470 18 L N 1.686 122.785 121.223 -0.207 0.000 2.393 18 L HA 0.648 4.988 4.340 0.001 0.000 0.260 18 L C -0.476 176.226 176.870 -0.280 0.000 1.002 18 L CA -0.608 54.091 54.840 -0.234 0.000 0.818 18 L CB 2.164 44.049 42.059 -0.290 0.000 1.369 18 L HN 0.496 nan 8.230 nan 0.000 0.412 19 R N 3.197 123.564 120.500 -0.223 0.000 2.371 19 R HA 0.536 4.876 4.340 0.001 0.000 0.312 19 R C -1.668 174.528 176.300 -0.174 0.000 0.980 19 R CA -0.544 55.439 56.100 -0.196 0.000 0.867 19 R CB 0.828 31.056 30.300 -0.120 0.000 1.163 19 R HN 0.580 nan 8.270 nan 0.000 0.492 20 L N 2.957 123.992 121.223 -0.313 0.000 2.312 20 L HA 0.405 4.746 4.340 0.001 0.000 0.281 20 L C -0.002 176.880 176.870 0.021 0.000 1.070 20 L CA -0.406 54.252 54.840 -0.303 0.000 0.805 20 L CB 1.796 43.302 42.059 -0.921 0.000 1.174 20 L HN 0.595 nan 8.230 nan 0.000 0.434 21 S N 1.176 117.049 115.700 0.287 0.000 2.568 21 S HA 0.585 5.056 4.470 0.001 0.000 0.302 21 S C -1.016 173.790 174.600 0.344 0.000 1.082 21 S CA -0.605 57.779 58.200 0.306 0.000 1.009 21 S CB 2.202 65.553 63.200 0.252 0.000 1.069 21 S HN 0.714 nan 8.310 nan 0.000 0.500 22 c N 2.552 121.206 118.600 0.090 0.000 2.833 22 c HA 0.737 5.308 4.570 0.001 0.000 0.383 22 c C -0.226 173.794 174.090 -0.117 0.000 1.058 22 c CA -0.322 55.974 56.329 -0.055 0.000 1.259 22 c CB -0.804 41.523 42.510 -0.306 0.000 1.726 22 c HN 1.038 nan 8.230 nan 0.000 0.484 23 A N 4.081 126.862 122.820 -0.066 0.000 2.303 23 A HA 0.928 5.248 4.320 0.001 0.000 0.317 23 A C -0.036 177.537 177.584 -0.018 0.000 1.149 23 A CA 0.079 52.088 52.037 -0.047 0.000 0.822 23 A CB 1.076 20.070 19.000 -0.009 0.000 1.131 23 A HN 1.974 nan 8.150 nan 0.000 0.493 24 A N 1.323 124.148 122.820 0.009 0.000 2.318 24 A HA 0.722 5.042 4.320 0.001 0.000 0.317 24 A C -0.088 177.579 177.584 0.138 0.000 1.159 24 A CA -0.372 51.724 52.037 0.098 0.000 0.799 24 A CB 0.897 19.950 19.000 0.088 0.000 1.194 24 A HN 0.876 nan 8.150 nan 0.000 0.479 25 S N 0.164 115.944 115.700 0.134 0.000 2.566 25 S HA 0.735 5.205 4.470 0.001 0.000 0.298 25 S C 0.716 175.342 174.600 0.043 0.000 1.083 25 S CA 0.193 58.444 58.200 0.085 0.000 0.978 25 S CB 1.664 64.887 63.200 0.038 0.000 1.073 25 S HN 2.299 nan 8.310 nan 0.000 0.491 26 G N 0.817 109.627 108.800 0.016 0.000 2.149 26 G HA2 -0.232 3.728 3.960 0.001 0.000 0.235 26 G HA3 -0.232 3.728 3.960 0.001 0.000 0.235 26 G C -0.643 174.162 174.900 -0.157 0.000 1.018 26 G CA -0.136 44.917 45.100 -0.077 0.000 0.728 26 G HN 0.571 nan 8.290 nan 0.000 0.508 27 Y N 0.764 121.057 120.300 -0.012 0.000 2.331 27 Y HA 0.444 4.995 4.550 0.001 0.000 0.338 27 Y C 1.978 177.873 175.900 -0.009 0.000 0.976 27 Y CA 0.153 58.245 58.100 -0.012 0.000 1.137 27 Y CB 1.668 40.120 38.460 -0.013 0.000 1.172 27 Y HN 0.235 nan 8.280 nan 0.000 0.478 28 T N 1.208 115.837 114.554 0.124 0.000 2.896 28 T HA 0.082 4.432 4.350 0.001 0.000 0.263 28 T C 0.527 175.282 174.700 0.091 0.000 1.050 28 T CA 0.808 62.954 62.100 0.076 0.000 1.140 28 T CB 0.408 69.299 68.868 0.038 0.000 0.877 28 T HN 0.497 nan 8.240 nan 0.000 0.457 29 I N -0.109 120.540 120.570 0.131 0.000 2.841 29 I HA 0.526 4.696 4.170 0.001 0.000 0.298 29 I C 0.015 176.200 176.117 0.114 0.000 1.304 29 I CA 0.133 61.490 61.300 0.094 0.000 1.019 29 I CB 1.447 39.485 38.000 0.064 0.000 1.282 29 I HN 0.683 nan 8.210 nan 0.000 0.432 30 G N 6.491 115.292 108.800 0.003 0.000 2.698 30 G HA2 -0.121 3.840 3.960 0.001 0.000 0.225 30 G HA3 -0.121 3.840 3.960 0.001 0.000 0.225 30 G C -3.087 171.535 174.900 -0.464 0.000 1.345 30 G CA -0.538 44.493 45.100 -0.115 0.000 0.871 30 G HN 0.501 nan 8.290 nan 0.000 0.540 31 P HA 0.143 nan 4.420 nan 0.000 0.270 31 P C 0.093 177.305 177.300 -0.148 0.000 1.223 31 P CA 0.146 62.943 63.100 -0.504 0.000 0.785 31 P CB 0.602 31.956 31.700 -0.577 0.000 0.923 32 Y N 0.898 121.122 120.300 -0.126 0.000 2.420 32 Y HA 0.081 4.631 4.550 0.001 0.000 0.292 32 Y C 0.472 176.378 175.900 0.011 0.000 1.119 32 Y CA 0.950 59.043 58.100 -0.011 0.000 1.229 32 Y CB 0.427 38.933 38.460 0.077 0.000 1.026 32 Y HN 0.276 nan 8.280 nan 0.000 0.554 33 c N 0.854 119.540 118.600 0.144 0.000 2.888 33 c HA 0.664 5.234 4.570 0.001 0.000 0.308 33 c C -0.646 173.498 174.090 0.091 0.000 1.213 33 c CA -1.180 55.219 56.329 0.117 0.000 1.461 33 c CB 1.399 43.975 42.510 0.110 0.000 1.934 33 c HN 0.260 nan 8.230 nan 0.000 0.474 34 M N 1.780 121.462 119.600 0.136 0.000 2.378 34 M HA 0.654 5.135 4.480 0.001 0.000 0.289 34 M C -0.075 176.277 176.300 0.087 0.000 1.136 34 M CA 0.113 55.459 55.300 0.076 0.000 0.917 34 M CB 2.507 35.074 32.600 -0.055 0.000 1.669 34 M HN 0.996 nan 8.290 nan 0.000 0.461 35 G N 1.498 110.270 108.800 -0.048 0.000 2.682 35 G HA2 0.748 4.708 3.960 0.001 0.000 0.303 35 G HA3 0.748 4.708 3.960 0.001 0.000 0.303 35 G C -2.803 171.908 174.900 -0.315 0.000 1.341 35 G CA -0.519 44.511 45.100 -0.116 0.000 0.784 35 G HN 0.662 nan 8.290 nan 0.000 0.497 36 W N -0.642 120.492 121.300 -0.276 0.000 2.883 36 W HA 0.753 5.413 4.660 0.000 0.000 0.335 36 W C -1.304 175.011 176.519 -0.339 0.000 1.083 36 W CA -0.640 56.647 57.345 -0.096 0.000 1.233 36 W CB 2.016 31.520 29.460 0.073 0.000 1.412 36 W HN 0.335 nan 8.180 nan 0.000 0.490 37 F N 2.085 122.166 119.950 0.218 0.000 2.579 37 F HA 0.753 5.281 4.527 0.000 0.000 0.324 37 F C 0.221 176.174 175.800 0.254 0.000 1.058 37 F CA -1.459 56.661 58.000 0.200 0.000 0.944 37 F CB 2.052 41.177 39.000 0.207 0.000 1.245 37 F HN 0.252 nan 8.300 nan 0.000 0.477 38 R N 0.956 121.620 120.500 0.274 0.000 2.626 38 R HA 0.615 4.955 4.340 0.001 0.000 0.274 38 R C -1.950 174.411 176.300 0.101 0.000 1.031 38 R CA -1.043 55.042 56.100 -0.024 0.000 0.898 38 R CB 2.073 31.925 30.300 -0.747 0.000 1.222 38 R HN 0.695 nan 8.270 nan 0.000 0.455 39 Q N 2.402 122.285 119.800 0.139 0.000 2.327 39 Q HA 0.598 4.938 4.340 0.001 0.000 0.270 39 Q C -1.369 174.675 176.000 0.075 0.000 1.022 39 Q CA -0.559 55.334 55.803 0.149 0.000 0.773 39 Q CB 2.181 31.070 28.738 0.253 0.000 1.251 39 Q HN 0.818 nan 8.270 nan 0.000 0.457 40 A N 5.058 127.908 122.820 0.051 0.000 2.327 40 A HA 0.600 4.920 4.320 0.001 0.000 0.283 40 A C -2.372 175.245 177.584 0.054 0.000 1.127 40 A CA -1.587 50.479 52.037 0.047 0.000 0.810 40 A CB 0.185 19.210 19.000 0.043 0.000 1.066 40 A HN 0.642 nan 8.150 nan 0.000 0.492 41 P HA 0.225 nan 4.420 nan 0.000 0.258 41 P C 1.084 178.409 177.300 0.041 0.000 1.187 41 P CA 2.123 65.252 63.100 0.048 0.000 0.767 41 P CB 0.540 32.267 31.700 0.045 0.000 0.770 42 G N 2.819 111.641 108.800 0.038 0.000 2.349 42 G HA2 -0.209 3.751 3.960 0.001 0.000 0.213 42 G HA3 -0.209 3.751 3.960 0.001 0.000 0.213 42 G C 0.024 174.942 174.900 0.031 0.000 1.044 42 G CA -0.216 44.902 45.100 0.031 0.000 0.633 42 G HN 0.512 nan 8.290 nan 0.000 0.506 43 K N 1.028 121.450 120.400 0.036 0.000 2.177 43 K HA 0.749 5.069 4.320 0.001 0.000 0.238 43 K C 0.079 176.704 176.600 0.042 0.000 1.015 43 K CA -0.703 55.606 56.287 0.036 0.000 0.922 43 K CB 0.944 33.467 32.500 0.038 0.000 1.127 43 K HN 0.212 nan 8.250 nan 0.000 0.469 44 E N 0.675 120.899 120.200 0.041 0.000 2.342 44 E HA 0.158 4.508 4.350 0.001 0.000 0.257 44 E C -0.496 176.145 176.600 0.067 0.000 1.150 44 E CA -0.334 56.092 56.400 0.043 0.000 0.926 44 E CB 0.646 30.368 29.700 0.036 0.000 1.074 44 E HN 0.274 nan 8.360 nan 0.000 0.449 45 R N 1.321 121.866 120.500 0.075 0.000 2.537 45 R HA 0.061 4.401 4.340 0.001 0.000 0.280 45 R C -0.517 175.888 176.300 0.176 0.000 1.058 45 R CA 0.208 56.388 56.100 0.134 0.000 1.057 45 R CB 0.253 30.614 30.300 0.102 0.000 0.973 45 R HN 0.611 nan 8.270 nan 0.000 0.438 46 E N 2.254 122.582 120.200 0.213 0.000 2.314 46 E HA 0.390 4.740 4.350 0.001 0.000 0.272 46 E C -0.807 175.904 176.600 0.186 0.000 0.884 46 E CA -1.271 55.242 56.400 0.187 0.000 0.753 46 E CB 1.584 31.344 29.700 0.100 0.000 1.213 46 E HN 0.638 nan 8.360 nan 0.000 0.432 47 G N 1.093 109.942 108.800 0.081 0.000 2.380 47 G HA2 0.305 4.266 3.960 0.001 0.000 0.262 47 G HA3 0.305 4.266 3.960 0.001 0.000 0.262 47 G C 0.372 175.163 174.900 -0.182 0.000 1.243 47 G CA -0.497 44.408 45.100 -0.325 0.000 0.865 47 G HN 0.357 nan 8.290 nan 0.000 0.513 48 V N 2.244 122.045 119.914 -0.189 0.000 2.403 48 V HA 0.489 4.609 4.120 0.001 0.000 0.239 48 V C 1.439 177.558 176.094 0.042 0.000 1.041 48 V CA 1.898 64.228 62.300 0.050 0.000 1.051 48 V CB -0.366 31.615 31.823 0.264 0.000 0.704 48 V HN 1.022 nan 8.190 nan 0.000 0.472 49 A N -1.299 121.496 122.820 -0.042 0.000 2.609 49 A HA 0.922 5.242 4.320 0.001 0.000 0.291 49 A C -1.153 176.353 177.584 -0.131 0.000 1.096 49 A CA 0.082 52.029 52.037 -0.149 0.000 0.684 49 A CB 1.644 20.569 19.000 -0.126 0.000 1.282 49 A HN 0.853 nan 8.150 nan 0.000 0.412 50 A N 0.099 122.855 122.820 -0.107 0.000 2.606 50 A HA 0.842 5.162 4.320 0.001 0.000 0.293 50 A C -1.444 176.222 177.584 0.138 0.000 1.082 50 A CA -0.236 51.819 52.037 0.031 0.000 0.685 50 A CB 1.126 20.141 19.000 0.025 0.000 1.284 50 A HN 1.858 nan 8.150 nan 0.000 0.408 51 I N 0.754 121.421 120.570 0.163 0.000 2.607 51 I HA 0.337 4.507 4.170 0.001 0.000 0.290 51 I C -1.266 174.936 176.117 0.142 0.000 1.129 51 I CA -0.737 60.650 61.300 0.144 0.000 1.042 51 I CB 2.034 40.075 38.000 0.068 0.000 1.242 51 I HN 0.734 nan 8.210 nan 0.000 0.421 52 N N 7.983 126.779 118.700 0.160 0.000 2.402 52 N HA 0.218 4.958 4.740 0.001 0.000 0.259 52 N C -0.212 175.266 175.510 -0.053 0.000 1.167 52 N CA -0.211 52.867 53.050 0.048 0.000 0.949 52 N CB 0.395 38.931 38.487 0.081 0.000 1.212 52 N HN 0.403 nan 8.380 nan 0.000 0.493 53 M N 1.428 120.966 119.600 -0.102 0.000 2.252 53 M HA 0.089 4.569 4.480 0.001 0.000 0.329 53 M C 1.659 177.867 176.300 -0.153 0.000 1.101 53 M CA 0.724 55.958 55.300 -0.110 0.000 1.117 53 M CB -0.355 32.169 32.600 -0.127 0.000 1.563 53 M HN 0.775 nan 8.290 nan 0.000 0.445 54 G N 2.078 110.821 108.800 -0.095 0.000 4.933 54 G HA2 -0.281 3.680 3.960 0.001 0.000 0.285 54 G HA3 -0.281 3.680 3.960 0.001 0.000 0.285 54 G C 0.919 175.788 174.900 -0.051 0.000 1.596 54 G CA 0.655 45.705 45.100 -0.084 0.000 1.081 54 G HN 0.973 nan 8.290 nan 0.000 0.710 55 G N 0.207 108.978 108.800 -0.047 0.000 2.476 55 G HA2 0.291 4.252 3.960 0.001 0.000 0.218 55 G HA3 0.291 4.252 3.960 0.001 0.000 0.218 55 G C 2.314 177.208 174.900 -0.010 0.000 1.164 55 G CA 2.940 48.036 45.100 -0.008 0.000 0.768 55 G HN 2.663 nan 8.290 nan 0.000 0.560 56 G N -0.900 107.894 108.800 -0.011 0.000 2.195 56 G HA2 -0.236 3.725 3.960 0.001 0.000 0.224 56 G HA3 -0.236 3.725 3.960 0.001 0.000 0.224 56 G C 0.441 175.323 174.900 -0.031 0.000 0.990 56 G CA 0.035 45.128 45.100 -0.010 0.000 0.639 56 G HN 0.431 nan 8.290 nan 0.000 0.514 57 I N 2.774 123.316 120.570 -0.046 0.000 2.775 57 I HA 0.251 4.422 4.170 0.001 0.000 0.290 57 I C 1.268 177.202 176.117 -0.305 0.000 1.203 57 I CA 1.359 62.556 61.300 -0.171 0.000 1.433 57 I CB -0.074 37.821 38.000 -0.176 0.000 1.354 57 I HN 0.421 nan 8.210 nan 0.000 0.579 58 T N 3.949 118.259 114.554 -0.407 0.000 2.912 58 T HA 0.720 5.070 4.350 0.001 0.000 0.288 58 T C -0.864 173.438 174.700 -0.662 0.000 1.030 58 T CA -0.729 61.139 62.100 -0.387 0.000 1.020 58 T CB 1.751 70.563 68.868 -0.093 0.000 1.056 58 T HN 0.316 nan 8.240 nan 0.000 0.480 59 Y N -0.388 119.742 120.300 -0.284 0.000 2.524 59 Y HA 0.691 5.241 4.550 0.000 0.000 0.347 59 Y C -1.053 174.535 175.900 -0.520 0.000 1.005 59 Y CA -1.360 56.618 58.100 -0.202 0.000 1.025 59 Y CB 1.928 40.309 38.460 -0.132 0.000 1.275 59 Y HN 0.725 nan 8.280 nan 0.000 0.460 60 Y N 0.033 120.417 120.300 0.140 0.000 2.534 60 Y HA 0.691 5.241 4.550 0.000 0.000 0.345 60 Y C -0.067 175.856 175.900 0.037 0.000 1.031 60 Y CA -1.582 56.559 58.100 0.067 0.000 1.022 60 Y CB 1.855 40.330 38.460 0.026 0.000 1.292 60 Y HN 0.779 nan 8.280 nan 0.000 0.459 61 A N 1.371 124.286 122.820 0.158 0.000 2.407 61 A HA 0.143 4.463 4.320 0.001 0.000 0.248 61 A C 0.862 178.485 177.584 0.065 0.000 1.082 61 A CA -0.155 51.930 52.037 0.080 0.000 0.785 61 A CB 0.162 19.184 19.000 0.037 0.000 1.020 61 A HN 0.911 nan 8.150 nan 0.000 0.489 62 D N 1.231 121.655 120.400 0.040 0.000 2.158 62 D HA -0.146 4.494 4.640 0.001 0.000 0.197 62 D C 1.986 178.265 176.300 -0.035 0.000 0.995 62 D CA 2.096 56.102 54.000 0.011 0.000 0.846 62 D CB -0.158 40.649 40.800 0.011 0.000 0.941 62 D HN 0.671 nan 8.370 nan 0.000 0.456 63 S N -0.549 115.124 115.700 -0.046 0.000 2.660 63 S HA 0.051 4.521 4.470 0.001 0.000 0.228 63 S C 1.534 176.016 174.600 -0.196 0.000 0.966 63 S CA -0.037 58.109 58.200 -0.089 0.000 0.940 63 S CB 0.573 63.738 63.200 -0.059 0.000 0.773 63 S HN 0.049 nan 8.310 nan 0.000 0.535 64 V N -0.216 119.571 119.914 -0.212 0.000 3.426 64 V HA 0.188 4.309 4.120 0.001 0.000 0.271 64 V C 0.457 176.353 176.094 -0.330 0.000 1.530 64 V CA -0.222 61.821 62.300 -0.428 0.000 1.021 64 V CB 0.275 31.905 31.823 -0.323 0.000 0.824 64 V HN 0.304 nan 8.190 nan 0.000 0.432 65 K N 0.767 121.049 120.400 -0.197 0.000 2.518 65 K HA 0.271 4.591 4.320 0.001 0.000 0.276 65 K C 1.423 177.864 176.600 -0.264 0.000 0.974 65 K CA 1.068 57.192 56.287 -0.270 0.000 0.986 65 K CB 0.165 32.580 32.500 -0.142 0.000 0.901 65 K HN 0.381 nan 8.250 nan 0.000 0.497 66 G N 2.271 110.888 108.800 -0.304 0.000 2.708 66 G HA2 -0.395 3.565 3.960 0.001 0.000 0.229 66 G HA3 -0.395 3.565 3.960 0.001 0.000 0.229 66 G C 1.240 176.054 174.900 -0.143 0.000 1.236 66 G CA 0.670 45.654 45.100 -0.193 0.000 0.749 66 G HN 0.630 nan 8.290 nan 0.000 0.515 67 R N -0.277 120.140 120.500 -0.139 0.000 2.056 67 R HA 0.303 4.643 4.340 0.001 0.000 0.227 67 R C 0.927 177.366 176.300 0.232 0.000 1.149 67 R CA 1.284 57.386 56.100 0.004 0.000 0.937 67 R CB -0.272 29.972 30.300 -0.092 0.000 0.835 67 R HN 0.314 nan 8.270 nan 0.000 0.430 68 F N 0.010 119.903 119.950 -0.095 0.000 2.377 68 F HA 0.375 4.902 4.527 0.001 0.000 0.328 68 F C 0.214 176.002 175.800 -0.020 0.000 1.094 68 F CA -0.998 56.979 58.000 -0.038 0.000 1.093 68 F CB 1.367 40.393 39.000 0.044 0.000 1.214 68 F HN -0.170 nan 8.300 nan 0.000 0.518 69 T N 3.767 118.459 114.554 0.229 0.000 2.881 69 T HA 0.520 4.870 4.350 0.001 0.000 0.290 69 T C -0.689 174.162 174.700 0.253 0.000 1.000 69 T CA -0.448 61.797 62.100 0.241 0.000 0.978 69 T CB 1.862 70.790 68.868 0.101 0.000 0.997 69 T HN 0.527 nan 8.240 nan 0.000 0.443 70 I N 3.114 123.880 120.570 0.327 0.000 2.460 70 I HA 0.748 4.918 4.170 0.001 0.000 0.298 70 I C -0.285 175.936 176.117 0.173 0.000 0.989 70 I CA -0.080 61.334 61.300 0.190 0.000 1.173 70 I CB 1.054 39.132 38.000 0.129 0.000 1.338 70 I HN 0.810 nan 8.210 nan 0.000 0.456 71 S N 5.502 121.314 115.700 0.186 0.000 2.638 71 S HA 0.571 5.042 4.470 0.001 0.000 0.274 71 S C -1.161 173.548 174.600 0.183 0.000 1.157 71 S CA -0.944 57.359 58.200 0.172 0.000 0.826 71 S CB 1.789 65.093 63.200 0.172 0.000 1.139 71 S HN 0.768 nan 8.310 nan 0.000 0.474 72 Q N -0.301 119.585 119.800 0.143 0.000 2.495 72 Q HA 0.768 5.108 4.340 0.001 0.000 0.283 72 Q C -1.791 174.287 176.000 0.130 0.000 1.097 72 Q CA -0.766 55.093 55.803 0.093 0.000 0.836 72 Q CB 1.601 30.361 28.738 0.037 0.000 1.426 72 Q HN 0.677 nan 8.270 nan 0.000 0.459 73 D N -0.795 119.645 120.400 0.068 0.000 2.823 73 D HA 0.174 4.814 4.640 0.001 0.000 0.255 73 D C -0.545 175.771 176.300 0.027 0.000 1.257 73 D CA -0.202 53.854 54.000 0.093 0.000 0.803 73 D CB 0.075 40.982 40.800 0.178 0.000 1.384 73 D HN 0.733 nan 8.370 nan 0.000 0.541 74 N N 1.112 119.821 118.700 0.015 0.000 2.513 74 N HA -0.140 4.600 4.740 0.001 0.000 0.187 74 N C 1.790 177.301 175.510 0.002 0.000 1.056 74 N CA 1.072 54.117 53.050 -0.008 0.000 0.907 74 N CB 0.237 38.717 38.487 -0.012 0.000 0.954 74 N HN 0.452 nan 8.380 nan 0.000 0.445 75 A N 0.076 122.907 122.820 0.019 0.000 2.019 75 A HA -0.074 4.246 4.320 0.001 0.000 0.219 75 A C 1.511 179.109 177.584 0.022 0.000 1.164 75 A CA 1.306 53.357 52.037 0.024 0.000 0.644 75 A CB 0.133 19.154 19.000 0.035 0.000 0.805 75 A HN 0.265 nan 8.150 nan 0.000 0.449 76 K N -1.761 118.650 120.400 0.018 0.000 2.589 76 K HA 0.124 4.444 4.320 0.001 0.000 0.198 76 K C -0.453 176.144 176.600 -0.004 0.000 1.114 76 K CA -0.162 56.135 56.287 0.016 0.000 1.070 76 K CB 0.631 33.147 32.500 0.025 0.000 0.860 76 K HN 0.250 nan 8.250 nan 0.000 0.536 77 N N 1.474 120.159 118.700 -0.026 0.000 2.721 77 N HA -0.130 4.610 4.740 0.001 0.000 0.249 77 N C -1.147 174.310 175.510 -0.088 0.000 1.072 77 N CA 1.327 54.337 53.050 -0.067 0.000 0.710 77 N CB -1.466 36.973 38.487 -0.080 0.000 0.993 77 N HN 0.158 nan 8.380 nan 0.000 0.547 78 T N -0.160 114.334 114.554 -0.099 0.000 2.767 78 T HA 0.592 4.942 4.350 0.001 0.000 0.284 78 T C 0.701 175.225 174.700 -0.293 0.000 0.973 78 T CA -0.682 61.299 62.100 -0.198 0.000 0.996 78 T CB 1.832 70.567 68.868 -0.222 0.000 0.927 78 T HN 0.151 nan 8.240 nan 0.000 0.456 79 V N 1.396 121.135 119.914 -0.292 0.000 2.769 79 V HA 0.774 4.894 4.120 0.001 0.000 0.312 79 V C -1.455 174.487 176.094 -0.253 0.000 1.058 79 V CA -1.138 61.059 62.300 -0.171 0.000 0.952 79 V CB 1.063 32.918 31.823 0.054 0.000 1.019 79 V HN 0.743 nan 8.190 nan 0.000 0.445 80 Y N 2.478 122.903 120.300 0.209 0.000 2.524 80 Y HA 0.799 5.349 4.550 0.001 0.000 0.344 80 Y C -0.410 175.500 175.900 0.017 0.000 1.012 80 Y CA -1.120 57.053 58.100 0.123 0.000 1.068 80 Y CB 2.151 40.634 38.460 0.038 0.000 1.249 80 Y HN 0.706 nan 8.280 nan 0.000 0.468 81 L N 4.178 125.339 121.223 -0.104 0.000 2.388 81 L HA 0.535 4.875 4.340 0.001 0.000 0.267 81 L C -1.752 174.904 176.870 -0.357 0.000 0.995 81 L CA -0.671 53.925 54.840 -0.406 0.000 0.864 81 L CB 0.969 42.314 42.059 -1.191 0.000 1.216 81 L HN 0.622 nan 8.230 nan 0.000 0.430 82 L N 5.707 126.814 121.223 -0.192 0.000 2.260 82 L HA 0.578 4.918 4.340 0.001 0.000 0.289 82 L C -0.740 175.958 176.870 -0.287 0.000 1.057 82 L CA 0.249 54.970 54.840 -0.199 0.000 0.811 82 L CB 0.787 42.792 42.059 -0.090 0.000 1.184 82 L HN 0.670 nan 8.230 nan 0.000 0.429 83 M N 5.489 124.816 119.600 -0.454 0.000 2.072 83 M HA 0.431 4.911 4.480 0.001 0.000 0.331 83 M C -0.576 175.585 176.300 -0.232 0.000 1.004 83 M CA -0.295 54.604 55.300 -0.668 0.000 0.952 83 M CB 1.038 32.924 32.600 -1.190 0.000 1.511 83 M HN 0.546 nan 8.290 nan 0.000 0.422 84 N N 0.506 119.222 118.700 0.026 0.000 2.483 84 N HA 0.371 5.111 4.740 0.001 0.000 0.285 84 N C -0.336 175.246 175.510 0.121 0.000 1.210 84 N CA -0.304 52.771 53.050 0.041 0.000 0.931 84 N CB 1.787 40.293 38.487 0.032 0.000 1.220 84 N HN 0.641 nan 8.380 nan 0.000 0.542 85 S N 0.442 116.178 115.700 0.060 0.000 3.336 85 S HA -0.142 4.328 4.470 0.001 0.000 0.362 85 S C -0.062 174.601 174.600 0.105 0.000 0.941 85 S CA 0.005 58.242 58.200 0.061 0.000 1.297 85 S CB -1.080 62.145 63.200 0.041 0.000 0.915 85 S HN 0.301 nan 8.310 nan 0.000 0.527 86 L N 2.360 123.639 121.223 0.092 0.000 2.530 86 L HA 0.212 4.552 4.340 0.001 0.000 0.273 86 L C 1.116 178.038 176.870 0.087 0.000 1.141 86 L CA 1.079 55.989 54.840 0.117 0.000 0.905 86 L CB -0.226 41.861 42.059 0.048 0.000 1.202 86 L HN 0.500 nan 8.230 nan 0.000 0.473 87 E N 6.236 126.496 120.200 0.100 0.000 2.314 87 E HA 0.185 4.535 4.350 0.001 0.000 0.262 87 E C -1.343 175.301 176.600 0.074 0.000 1.093 87 E CA -1.425 55.015 56.400 0.066 0.000 0.908 87 E CB 0.874 30.604 29.700 0.049 0.000 1.091 87 E HN 0.373 nan 8.360 nan 0.000 0.425 88 P HA -0.203 nan 4.420 nan 0.000 0.220 88 P C 0.564 177.905 177.300 0.069 0.000 1.148 88 P CA 1.282 64.416 63.100 0.057 0.000 0.803 88 P CB 0.211 31.935 31.700 0.040 0.000 0.782 89 E N -0.306 119.934 120.200 0.067 0.000 2.511 89 E HA -0.104 4.247 4.350 0.001 0.000 0.196 89 E C 0.569 177.233 176.600 0.107 0.000 1.066 89 E CA 0.510 56.953 56.400 0.070 0.000 0.871 89 E CB -0.779 28.951 29.700 0.049 0.000 0.863 89 E HN 0.195 nan 8.360 nan 0.000 0.520 90 D N 1.535 122.024 120.400 0.150 0.000 2.355 90 D HA -0.002 4.639 4.640 0.001 0.000 0.218 90 D C -0.078 176.398 176.300 0.293 0.000 1.004 90 D CA 0.435 54.591 54.000 0.260 0.000 0.880 90 D CB 0.033 41.030 40.800 0.328 0.000 0.911 90 D HN 0.048 nan 8.370 nan 0.000 0.528 91 T N 1.244 115.910 114.554 0.187 0.000 2.853 91 T HA 0.460 4.811 4.350 0.001 0.000 0.298 91 T C 0.232 175.025 174.700 0.156 0.000 0.978 91 T CA 0.117 62.318 62.100 0.168 0.000 1.152 91 T CB 0.915 69.845 68.868 0.102 0.000 0.914 91 T HN 0.172 nan 8.240 nan 0.000 0.539 92 A N 3.535 126.464 122.820 0.182 0.000 2.441 92 A HA 0.528 4.849 4.320 0.001 0.000 0.295 92 A C -1.497 176.138 177.584 0.084 0.000 0.992 92 A CA -0.959 51.119 52.037 0.067 0.000 0.603 92 A CB 0.477 19.432 19.000 -0.076 0.000 1.385 92 A HN 0.699 nan 8.150 nan 0.000 0.470 93 I N 0.975 121.536 120.570 -0.014 0.000 2.342 93 I HA 0.374 4.545 4.170 0.001 0.000 0.291 93 I C -1.111 174.872 176.117 -0.223 0.000 1.010 93 I CA -0.249 60.998 61.300 -0.088 0.000 1.308 93 I CB 0.780 38.662 38.000 -0.198 0.000 1.400 93 I HN 0.537 nan 8.210 nan 0.000 0.488 94 Y N 5.887 126.105 120.300 -0.136 0.000 2.335 94 Y HA 0.406 4.956 4.550 0.001 0.000 0.339 94 Y C -0.561 175.340 175.900 0.003 0.000 0.987 94 Y CA -0.427 57.716 58.100 0.072 0.000 1.140 94 Y CB 0.799 39.379 38.460 0.200 0.000 1.173 94 Y HN 0.324 nan 8.280 nan 0.000 0.486 95 Y N 1.683 122.241 120.300 0.430 0.000 2.377 95 Y HA 0.423 4.974 4.550 0.001 0.000 0.339 95 Y C 0.084 176.041 175.900 0.095 0.000 1.011 95 Y CA -1.012 57.272 58.100 0.307 0.000 1.093 95 Y CB 1.341 40.049 38.460 0.413 0.000 1.201 95 Y HN 0.611 nan 8.280 nan 0.000 0.455 96 c N 3.539 122.093 118.600 -0.076 0.000 2.388 96 c HA 0.920 5.491 4.570 0.001 0.000 0.362 96 c C 0.099 173.933 174.090 -0.426 0.000 1.266 96 c CA -0.167 55.791 56.329 -0.617 0.000 2.028 96 c CB -1.397 40.634 42.510 -0.799 0.000 2.440 96 c HN 0.904 nan 8.230 nan 0.000 0.547 97 A N 4.079 126.588 122.820 -0.518 0.000 2.527 97 A HA 1.006 5.326 4.320 0.001 0.000 0.293 97 A C -0.798 176.676 177.584 -0.182 0.000 1.117 97 A CA -0.013 51.641 52.037 -0.638 0.000 0.723 97 A CB 1.467 19.603 19.000 -1.440 0.000 1.313 97 A HN 2.018 nan 8.150 nan 0.000 0.411 98 A N 0.127 122.930 122.820 -0.029 0.000 2.566 98 A HA 0.736 5.057 4.320 0.001 0.000 0.292 98 A C -1.906 175.681 177.584 0.005 0.000 1.112 98 A CA -0.366 51.712 52.037 0.068 0.000 0.707 98 A CB 1.641 20.635 19.000 -0.010 0.000 1.302 98 A HN 0.780 nan 8.150 nan 0.000 0.409 99 D N 0.379 120.701 120.400 -0.131 0.000 2.425 99 D HA 0.503 5.143 4.640 0.001 0.000 0.240 99 D C 0.558 176.819 176.300 -0.065 0.000 1.080 99 D CA -0.090 53.781 54.000 -0.216 0.000 0.836 99 D CB 1.802 42.387 40.800 -0.358 0.000 1.125 99 D HN 0.190 nan 8.370 nan 0.000 0.525 100 S N 1.308 116.993 115.700 -0.025 0.000 2.414 100 S HA -0.022 4.448 4.470 0.001 0.000 0.227 100 S C 0.694 175.243 174.600 -0.085 0.000 1.022 100 S CA 0.434 58.673 58.200 0.066 0.000 0.958 100 S CB 0.031 63.303 63.200 0.118 0.000 0.797 100 S HN 0.598 nan 8.310 nan 0.000 0.493 101 T N 4.138 118.510 114.554 -0.303 0.000 2.822 101 T HA 0.066 4.417 4.350 0.001 0.000 0.288 101 T C 0.031 174.328 174.700 -0.671 0.000 0.991 101 T CA 0.402 62.136 62.100 -0.610 0.000 1.176 101 T CB -0.055 68.149 68.868 -1.107 0.000 0.951 101 T HN 0.080 nan 8.240 nan 0.000 0.526 102 I N 4.591 124.919 120.570 -0.402 0.000 2.291 102 I HA 0.211 4.381 4.170 0.001 0.000 0.290 102 I C 0.116 176.045 176.117 -0.314 0.000 1.050 102 I CA -0.769 60.459 61.300 -0.121 0.000 1.245 102 I CB -0.360 37.660 38.000 0.032 0.000 1.405 102 I HN 0.591 nan 8.210 nan 0.000 0.478 103 Y N 3.712 123.751 120.300 -0.435 0.000 2.397 103 Y HA 0.211 4.761 4.550 0.001 0.000 0.335 103 Y C 1.499 177.351 175.900 -0.080 0.000 1.213 103 Y CA 0.107 57.988 58.100 -0.364 0.000 1.391 103 Y CB 0.911 38.991 38.460 -0.633 0.000 1.293 103 Y HN 0.670 nan 8.280 nan 0.000 0.557 104 A N 1.591 124.477 122.820 0.110 0.000 1.898 104 A HA 0.015 4.335 4.320 0.001 0.000 0.214 104 A C 1.016 178.685 177.584 0.143 0.000 1.183 104 A CA 0.960 53.059 52.037 0.103 0.000 0.622 104 A CB -0.480 18.557 19.000 0.062 0.000 0.824 104 A HN 0.597 nan 8.150 nan 0.000 0.444 105 S N -2.144 113.647 115.700 0.151 0.000 2.745 105 S HA 0.495 4.965 4.470 0.001 0.000 0.292 105 S C -0.490 174.255 174.600 0.241 0.000 1.133 105 S CA -0.579 57.725 58.200 0.173 0.000 0.998 105 S CB 0.432 63.713 63.200 0.135 0.000 1.087 105 S HN 0.338 nan 8.310 nan 0.000 0.551 106 Y N 1.605 121.992 120.300 0.144 0.000 2.497 106 Y HA 0.317 4.867 4.550 0.000 0.000 0.334 106 Y C -0.718 175.279 175.900 0.163 0.000 1.199 106 Y CA -0.134 58.072 58.100 0.177 0.000 1.425 106 Y CB 0.100 38.632 38.460 0.119 0.000 1.291 106 Y HN 0.583 nan 8.280 nan 0.000 0.562 107 Y N 4.493 124.410 120.300 -0.640 0.000 2.433 107 Y HA 0.396 4.946 4.550 0.000 0.000 0.337 107 Y C -1.350 174.093 175.900 -0.761 0.000 1.026 107 Y CA -1.224 56.464 58.100 -0.686 0.000 1.037 107 Y CB 1.356 39.226 38.460 -0.983 0.000 1.245 107 Y HN 0.672 nan 8.280 nan 0.000 0.443 108 E N 4.789 124.118 120.200 -1.452 0.000 2.134 108 E HA 0.231 4.581 4.350 0.001 0.000 0.278 108 E C 0.004 175.731 176.600 -1.456 0.000 0.959 108 E CA -0.455 55.229 56.400 -1.193 0.000 0.783 108 E CB 0.985 30.069 29.700 -1.028 0.000 1.095 108 E HN 0.886 nan 8.360 nan 0.000 0.399 109 c N 2.664 120.732 118.600 -0.888 0.000 2.410 109 c HA -0.115 4.455 4.570 0.001 0.000 0.281 109 c C 2.390 176.078 174.090 -0.670 0.000 1.318 109 c CA 1.149 57.172 56.329 -0.510 0.000 1.776 109 c CB -1.028 41.436 42.510 -0.076 0.000 1.942 109 c HN 1.002 nan 8.230 nan 0.000 0.508 110 G N -0.442 107.388 108.800 -1.617 0.000 2.448 110 G HA2 -0.200 3.760 3.960 0.001 0.000 0.219 110 G HA3 -0.200 3.760 3.960 0.001 0.000 0.219 110 G C 1.217 175.920 174.900 -0.327 0.000 1.127 110 G CA 0.777 45.260 45.100 -1.029 0.000 0.766 110 G HN 0.585 nan 8.290 nan 0.000 0.552 111 H N 0.759 119.599 119.070 -0.383 0.000 2.353 111 H HA -0.053 4.503 4.556 0.001 0.000 0.300 111 H C 2.803 178.200 175.328 0.116 0.000 1.090 111 H CA 1.059 57.035 56.048 -0.121 0.000 1.327 111 H CB -0.884 28.786 29.762 -0.154 0.000 1.383 111 H HN 0.325 nan 8.280 nan 0.000 0.508 112 G N 0.671 109.705 108.800 0.390 0.000 2.414 112 G HA2 -0.209 3.752 3.960 0.001 0.000 0.215 112 G HA3 -0.209 3.752 3.960 0.001 0.000 0.215 112 G C 1.880 177.104 174.900 0.540 0.000 1.188 112 G CA 0.733 46.216 45.100 0.637 0.000 0.783 112 G HN 0.315 nan 8.290 nan 0.000 0.537 113 L N 1.409 122.849 121.223 0.363 0.000 2.010 113 L HA -0.203 4.137 4.340 0.001 0.000 0.219 113 L C 3.097 180.070 176.870 0.171 0.000 1.077 113 L CA 2.651 57.548 54.840 0.094 0.000 0.773 113 L CB -0.607 41.373 42.059 -0.131 0.000 0.892 113 L HN 0.236 nan 8.230 nan 0.000 0.436 114 S N -1.475 114.312 115.700 0.144 0.000 2.368 114 S HA -0.159 4.311 4.470 0.001 0.000 0.225 114 S C 1.465 176.157 174.600 0.153 0.000 1.030 114 S CA 1.506 59.783 58.200 0.127 0.000 0.999 114 S CB -0.899 62.365 63.200 0.107 0.000 0.844 114 S HN 0.742 nan 8.310 nan 0.000 0.459 115 T N -0.323 114.353 114.554 0.204 0.000 3.473 115 T HA 0.457 4.808 4.350 0.001 0.000 0.247 115 T C 1.005 175.846 174.700 0.235 0.000 1.010 115 T CA 0.220 62.428 62.100 0.180 0.000 0.940 115 T CB -0.489 68.470 68.868 0.152 0.000 1.068 115 T HN 0.529 nan 8.240 nan 0.000 0.604 116 G N 0.636 109.595 108.800 0.264 0.000 2.314 116 G HA2 0.137 4.098 3.960 0.001 0.000 0.292 116 G HA3 0.137 4.098 3.960 0.001 0.000 0.292 116 G C 0.998 176.072 174.900 0.290 0.000 1.059 116 G CA 0.016 45.277 45.100 0.269 0.000 0.982 116 G HN 1.789 nan 8.290 nan 0.000 0.505 117 G N -1.490 107.569 108.800 0.432 0.000 2.148 117 G HA2 -0.193 3.767 3.960 0.001 0.000 0.254 117 G HA3 -0.193 3.767 3.960 0.001 0.000 0.254 117 G C 0.481 175.679 174.900 0.497 0.000 0.981 117 G CA 0.701 45.953 45.100 0.252 0.000 0.670 117 G HN 2.141 nan 8.290 nan 0.000 0.528 118 Y N 0.955 121.462 120.300 0.345 0.000 2.729 118 Y HA 0.327 4.877 4.550 0.001 0.000 0.331 118 Y C 1.605 177.685 175.900 0.299 0.000 1.208 118 Y CA 1.538 59.796 58.100 0.264 0.000 1.521 118 Y CB 0.303 38.876 38.460 0.187 0.000 1.233 118 Y HN 1.251 nan 8.280 nan 0.000 0.539 119 G N 3.893 112.474 108.800 -0.365 0.000 2.254 119 G HA2 -0.318 3.643 3.960 0.001 0.000 0.225 119 G HA3 -0.318 3.643 3.960 0.001 0.000 0.225 119 G C -0.273 174.502 174.900 -0.209 0.000 1.003 119 G CA -0.062 44.801 45.100 -0.394 0.000 0.622 119 G HN 0.613 nan 8.290 nan 0.000 0.507 120 Y N 2.819 123.140 120.300 0.035 0.000 2.637 120 Y HA 0.374 4.925 4.550 0.001 0.000 0.350 120 Y C 1.594 177.605 175.900 0.185 0.000 1.069 120 Y CA 0.520 58.635 58.100 0.025 0.000 1.397 120 Y CB 0.641 39.007 38.460 -0.158 0.000 1.163 120 Y HN 0.483 nan 8.280 nan 0.000 0.527 121 D N -1.237 119.258 120.400 0.158 0.000 2.324 121 D HA 0.026 4.667 4.640 0.001 0.000 0.212 121 D C -0.118 176.344 176.300 0.270 0.000 0.984 121 D CA 0.166 54.275 54.000 0.183 0.000 0.885 121 D CB 0.189 41.011 40.800 0.037 0.000 0.996 121 D HN 0.211 nan 8.370 nan 0.000 0.505 122 S N -0.118 115.698 115.700 0.192 0.000 2.433 122 S HA 0.456 4.926 4.470 0.001 0.000 0.310 122 S C -1.362 173.299 174.600 0.102 0.000 1.097 122 S CA -0.828 57.480 58.200 0.180 0.000 1.103 122 S CB 0.484 63.765 63.200 0.134 0.000 0.992 122 S HN 0.215 nan 8.310 nan 0.000 0.469 123 W N 1.397 122.698 121.300 0.001 0.000 2.739 123 W HA 0.641 5.301 4.660 0.000 0.000 0.331 123 W C 0.581 177.115 176.519 0.025 0.000 1.049 123 W CA -0.694 56.648 57.345 -0.005 0.000 1.234 123 W CB 1.181 30.601 29.460 -0.067 0.000 1.404 123 W HN 0.822 nan 8.180 nan 0.000 0.477 124 G N 1.137 110.052 108.800 0.191 0.000 2.563 124 G HA2 0.406 4.366 3.960 0.001 0.000 0.283 124 G HA3 0.406 4.366 3.960 0.001 0.000 0.283 124 G C -0.741 174.315 174.900 0.261 0.000 1.309 124 G CA -0.521 44.674 45.100 0.157 0.000 1.022 124 G HN 0.386 nan 8.290 nan 0.000 0.501 125 Q N -0.592 119.325 119.800 0.195 0.000 2.340 125 Q HA 0.497 4.838 4.340 0.001 0.000 0.249 125 Q C 0.607 176.728 176.000 0.202 0.000 0.957 125 Q CA 0.075 56.011 55.803 0.222 0.000 0.882 125 Q CB 0.802 29.622 28.738 0.137 0.000 1.235 125 Q HN 0.666 nan 8.270 nan 0.000 0.439 126 G N 1.642 110.540 108.800 0.162 0.000 2.491 126 G HA2 0.308 4.269 3.960 0.001 0.000 0.238 126 G HA3 0.308 4.269 3.960 0.001 0.000 0.238 126 G C -0.763 174.085 174.900 -0.086 0.000 1.277 126 G CA -0.019 44.905 45.100 -0.294 0.000 0.851 126 G HN 0.576 nan 8.290 nan 0.000 0.573 127 T N 0.529 115.057 114.554 -0.044 0.000 2.786 127 T HA 0.426 4.776 4.350 0.001 0.000 0.283 127 T C -0.111 174.632 174.700 0.072 0.000 0.992 127 T CA -0.558 61.576 62.100 0.057 0.000 0.954 127 T CB 1.307 70.256 68.868 0.136 0.000 0.934 127 T HN 0.623 nan 8.240 nan 0.000 0.440 128 Q N 3.683 123.515 119.800 0.053 0.000 2.288 128 Q HA 0.557 4.897 4.340 0.001 0.000 0.254 128 Q C -1.366 174.678 176.000 0.074 0.000 0.932 128 Q CA -0.221 55.626 55.803 0.073 0.000 0.902 128 Q CB 0.939 29.706 28.738 0.048 0.000 1.203 128 Q HN 0.502 nan 8.270 nan 0.000 0.415 129 V N 4.168 124.158 119.914 0.127 0.000 2.531 129 V HA 0.529 4.650 4.120 0.001 0.000 0.301 129 V C -0.873 175.275 176.094 0.091 0.000 1.034 129 V CA -0.659 61.679 62.300 0.064 0.000 0.865 129 V CB 2.269 34.075 31.823 -0.029 0.000 0.995 129 V HN 0.945 nan 8.190 nan 0.000 0.424 130 T N 4.195 118.776 114.554 0.044 0.000 2.809 130 T HA 0.631 4.981 4.350 0.001 0.000 0.284 130 T C -0.502 174.218 174.700 0.034 0.000 0.992 130 T CA -0.488 61.641 62.100 0.048 0.000 0.957 130 T CB 1.574 70.463 68.868 0.035 0.000 0.942 130 T HN 0.327 nan 8.240 nan 0.000 0.439 131 V N 2.639 122.582 119.914 0.047 0.000 2.513 131 V HA 0.620 4.740 4.120 0.001 0.000 0.299 131 V C 0.233 176.348 176.094 0.034 0.000 1.035 131 V CA -0.742 61.581 62.300 0.038 0.000 0.889 131 V CB 1.888 33.744 31.823 0.055 0.000 0.988 131 V HN 0.944 nan 8.190 nan 0.000 0.440 132 S N 1.822 117.536 115.700 0.024 0.000 2.745 132 S HA 0.841 5.312 4.470 0.001 0.000 0.292 132 S C 0.008 174.620 174.600 0.020 0.000 1.133 132 S CA 0.035 58.247 58.200 0.021 0.000 0.998 132 S CB 1.568 64.777 63.200 0.015 0.000 1.087 132 S HN 1.261 nan 8.310 nan 0.000 0.551 133 S N 0.000 115.710 115.700 0.017 0.000 2.498 133 S HA 0.000 4.470 4.470 0.001 0.000 0.327 133 S CA 0.000 58.209 58.200 0.015 0.000 1.107 133 S CB 0.000 63.208 63.200 0.012 0.000 0.593 133 S HN 0.000 nan 8.310 nan 0.000 0.517