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 1slc_1_D DATA FIRST_RESID 1 DATA SEQUENCE ACGLVASNLN LKPGECLRVR GEVAADAKSF LLNLGKDDNN LCLHFNPRFN DATA SEQUENCE AHGDVNTIVC NSKDAGAWGA EQRESAFPFQ PGSVVEVCIS FNQTDLTIKL DATA SEQUENCE PDGYEFKFPN RLNLEAINYL SAGGDFKIKC VAFE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.664 177.584 0.134 0.000 1.274 1 A CA 0.000 52.119 52.037 0.137 0.000 0.836 1 A CB 0.000 19.087 19.000 0.146 0.000 0.831 2 C N 1.316 120.682 119.300 0.110 0.000 2.789 2 C HA 0.836 5.296 4.460 0.000 0.000 0.324 2 C C 0.906 175.946 174.990 0.084 0.000 1.042 2 C CA -0.082 58.998 59.018 0.103 0.000 1.396 2 C CB 0.154 27.954 27.740 0.100 0.000 1.870 2 C HN 1.551 nan 8.230 nan 0.000 0.470 3 G N 1.641 110.490 108.800 0.083 0.000 3.345 3 G HA2 0.531 4.491 3.960 0.000 0.000 0.202 3 G HA3 0.531 4.491 3.960 0.000 0.000 0.202 3 G C -0.163 174.770 174.900 0.055 0.000 1.740 3 G CA -0.486 44.655 45.100 0.068 0.000 0.806 3 G HN 0.744 nan 8.290 nan 0.000 0.718 4 L N 0.783 122.036 121.223 0.050 0.000 2.525 4 L HA 0.449 4.789 4.340 0.000 0.000 0.278 4 L C -0.504 176.370 176.870 0.006 0.000 1.218 4 L CA 0.203 55.062 54.840 0.031 0.000 0.878 4 L CB 0.957 43.035 42.059 0.032 0.000 1.127 4 L HN 0.073 nan 8.230 nan 0.000 0.492 5 V N 5.154 125.065 119.914 -0.005 0.000 2.577 5 V HA 0.804 4.924 4.120 0.000 0.000 0.303 5 V C -0.257 175.809 176.094 -0.047 0.000 1.042 5 V CA -0.236 62.031 62.300 -0.054 0.000 0.872 5 V CB 1.359 33.202 31.823 0.034 0.000 0.998 5 V HN 1.037 nan 8.190 nan 0.000 0.423 6 A N 3.640 126.386 122.820 -0.123 0.000 2.343 6 A HA 0.921 5.241 4.320 0.000 0.000 0.308 6 A C -0.288 177.284 177.584 -0.019 0.000 1.092 6 A CA -0.409 51.608 52.037 -0.033 0.000 0.751 6 A CB 1.639 20.651 19.000 0.019 0.000 1.203 6 A HN 0.710 nan 8.150 nan 0.000 0.452 7 S N 0.551 116.286 115.700 0.059 0.000 2.677 7 S HA 0.584 5.055 4.470 0.000 0.000 0.304 7 S C 0.499 175.137 174.600 0.063 0.000 1.108 7 S CA -0.503 57.764 58.200 0.111 0.000 0.944 7 S CB 1.167 64.452 63.200 0.142 0.000 1.127 7 S HN 0.972 nan 8.310 nan 0.000 0.511 8 N N -0.523 118.215 118.700 0.064 0.000 2.747 8 N HA -0.158 4.582 4.740 0.000 0.000 0.249 8 N C 0.280 175.786 175.510 -0.006 0.000 1.107 8 N CA 0.001 53.066 53.050 0.026 0.000 0.707 8 N CB -0.938 37.555 38.487 0.010 0.000 1.054 8 N HN 0.415 nan 8.380 nan 0.000 0.555 9 L N 0.639 121.872 121.223 0.016 0.000 2.083 9 L HA -0.020 4.321 4.340 0.000 0.000 0.209 9 L C 1.465 178.319 176.870 -0.026 0.000 1.083 9 L CA 1.965 56.796 54.840 -0.015 0.000 0.752 9 L CB -0.563 41.557 42.059 0.102 0.000 0.899 9 L HN 0.462 nan 8.230 nan 0.000 0.433 10 N N -0.571 118.146 118.700 0.027 0.000 2.721 10 N HA -0.245 4.495 4.740 0.000 0.000 0.249 10 N C -0.083 175.477 175.510 0.084 0.000 1.072 10 N CA -0.192 52.884 53.050 0.043 0.000 0.710 10 N CB -0.678 37.812 38.487 0.006 0.000 0.993 10 N HN 0.094 nan 8.380 nan 0.000 0.547 11 L N 1.556 122.865 121.223 0.142 0.000 2.477 11 L HA 0.184 4.524 4.340 0.000 0.000 0.272 11 L C 0.204 177.282 176.870 0.347 0.000 1.157 11 L CA 0.816 55.798 54.840 0.238 0.000 0.889 11 L CB 0.576 42.807 42.059 0.287 0.000 1.158 11 L HN 0.023 nan 8.230 nan 0.000 0.473 12 K N 5.457 125.999 120.400 0.237 0.000 2.185 12 K HA 0.546 4.866 4.320 0.000 0.000 0.240 12 K C -2.432 174.077 176.600 -0.153 0.000 0.983 12 K CA -1.911 54.449 56.287 0.122 0.000 0.873 12 K CB 0.811 33.335 32.500 0.040 0.000 1.118 12 K HN 0.346 nan 8.250 nan 0.000 0.441 13 P HA -0.122 nan 4.420 nan 0.000 0.264 13 P C 0.548 177.664 177.300 -0.306 0.000 1.179 13 P CA 1.331 64.023 63.100 -0.680 0.000 0.763 13 P CB 0.390 31.796 31.700 -0.490 0.000 0.806 14 G N 1.795 110.444 108.800 -0.252 0.000 2.299 14 G HA2 -0.242 3.718 3.960 0.000 0.000 0.237 14 G HA3 -0.242 3.718 3.960 0.000 0.000 0.237 14 G C 0.005 174.873 174.900 -0.053 0.000 1.027 14 G CA -0.211 44.819 45.100 -0.118 0.000 0.619 14 G HN 0.566 nan 8.290 nan 0.000 0.513 15 E N 0.843 121.027 120.200 -0.026 0.000 2.331 15 E HA 0.485 4.835 4.350 0.000 0.000 0.272 15 E C 0.694 177.339 176.600 0.075 0.000 1.036 15 E CA -0.062 56.366 56.400 0.046 0.000 0.864 15 E CB 1.253 31.011 29.700 0.095 0.000 1.035 15 E HN 0.775 nan 8.360 nan 0.000 0.408 16 C N 2.362 121.701 119.300 0.064 0.000 2.493 16 C HA 0.627 5.088 4.460 0.000 0.000 0.326 16 C C -0.319 174.682 174.990 0.018 0.000 1.200 16 C CA -1.066 57.975 59.018 0.039 0.000 1.739 16 C CB 0.374 28.111 27.740 -0.004 0.000 2.300 16 C HN 0.709 nan 8.230 nan 0.000 0.500 17 L N 4.069 125.276 121.223 -0.027 0.000 2.301 17 L HA 0.510 4.850 4.340 0.000 0.000 0.278 17 L C 0.045 176.815 176.870 -0.165 0.000 1.022 17 L CA -0.012 54.748 54.840 -0.133 0.000 0.854 17 L CB 0.515 42.522 42.059 -0.086 0.000 1.226 17 L HN 1.025 nan 8.230 nan 0.000 0.429 18 R N 4.072 124.453 120.500 -0.200 0.000 2.265 18 R HA 0.607 4.947 4.340 0.000 0.000 0.319 18 R C -1.521 174.688 176.300 -0.153 0.000 1.006 18 R CA -0.413 55.601 56.100 -0.144 0.000 0.880 18 R CB 1.385 31.621 30.300 -0.107 0.000 1.077 18 R HN 0.479 nan 8.270 nan 0.000 0.454 19 V N 5.195 125.059 119.914 -0.084 0.000 2.540 19 V HA 0.515 4.635 4.120 0.000 0.000 0.302 19 V C -0.415 175.717 176.094 0.064 0.000 1.035 19 V CA -0.837 61.450 62.300 -0.021 0.000 0.873 19 V CB 1.771 33.605 31.823 0.017 0.000 0.992 19 V HN 0.747 nan 8.190 nan 0.000 0.428 20 R N 2.356 122.895 120.500 0.064 0.000 2.575 20 R HA 0.777 5.117 4.340 0.000 0.000 0.293 20 R C -0.392 175.899 176.300 -0.014 0.000 0.983 20 R CA -0.179 55.964 56.100 0.070 0.000 0.887 20 R CB 2.162 32.465 30.300 0.006 0.000 1.184 20 R HN 0.958 nan 8.270 nan 0.000 0.445 21 G N 1.599 110.333 108.800 -0.109 0.000 2.687 21 G HA2 0.252 4.212 3.960 0.000 0.000 0.291 21 G HA3 0.252 4.212 3.960 0.000 0.000 0.291 21 G C -1.741 172.735 174.900 -0.706 0.000 1.420 21 G CA -0.580 44.075 45.100 -0.741 0.000 0.796 21 G HN 0.536 nan 8.290 nan 0.000 0.485 22 E N -0.181 119.536 120.200 -0.805 0.000 2.158 22 E HA 0.535 4.886 4.350 0.000 0.000 0.271 22 E C -0.621 175.713 176.600 -0.444 0.000 0.911 22 E CA -0.610 55.528 56.400 -0.436 0.000 0.767 22 E CB 1.870 31.405 29.700 -0.275 0.000 1.120 22 E HN 0.250 nan 8.360 nan 0.000 0.405 23 V N 3.191 122.996 119.914 -0.183 0.000 2.583 23 V HA 0.395 4.516 4.120 0.000 0.000 0.287 23 V C 0.687 176.713 176.094 -0.114 0.000 1.051 23 V CA -0.439 61.801 62.300 -0.100 0.000 1.010 23 V CB 0.994 32.835 31.823 0.029 0.000 0.988 23 V HN 0.854 nan 8.190 nan 0.000 0.478 24 A N 3.721 126.463 122.820 -0.131 0.000 2.346 24 A HA 0.620 4.941 4.320 0.000 0.000 0.252 24 A C 1.468 178.990 177.584 -0.103 0.000 1.089 24 A CA 0.334 52.307 52.037 -0.107 0.000 0.797 24 A CB 0.326 19.270 19.000 -0.094 0.000 1.047 24 A HN 1.274 nan 8.150 nan 0.000 0.494 25 A N -0.272 122.509 122.820 -0.064 0.000 2.014 25 A HA -0.026 4.294 4.320 0.000 0.000 0.218 25 A C 1.534 179.089 177.584 -0.047 0.000 1.163 25 A CA 1.878 53.893 52.037 -0.038 0.000 0.652 25 A CB -0.352 18.638 19.000 -0.017 0.000 0.808 25 A HN 0.795 nan 8.150 nan 0.000 0.449 26 D N 0.086 120.449 120.400 -0.061 0.000 2.349 26 D HA 0.208 4.848 4.640 0.000 0.000 0.224 26 D C 0.882 177.124 176.300 -0.095 0.000 1.029 26 D CA 0.612 54.579 54.000 -0.055 0.000 0.879 26 D CB -0.412 40.363 40.800 -0.042 0.000 0.906 26 D HN 0.407 nan 8.370 nan 0.000 0.528 27 A N 0.609 123.316 122.820 -0.188 0.000 2.570 27 A HA -0.160 4.160 4.320 0.000 0.000 0.274 27 A C 1.111 178.522 177.584 -0.288 0.000 0.943 27 A CA 0.809 52.616 52.037 -0.383 0.000 0.983 27 A CB 0.060 18.540 19.000 -0.866 0.000 0.802 27 A HN 0.209 nan 8.150 nan 0.000 0.456 28 K N 0.961 121.271 120.400 -0.149 0.000 2.367 28 K HA 0.251 4.572 4.320 0.000 0.000 0.198 28 K C 0.272 176.942 176.600 0.117 0.000 1.132 28 K CA 1.065 57.355 56.287 0.006 0.000 0.941 28 K CB 0.559 33.049 32.500 -0.016 0.000 1.052 28 K HN 1.185 nan 8.250 nan 0.000 0.507 29 S N -0.689 115.058 115.700 0.078 0.000 2.683 29 S HA 0.542 5.012 4.470 0.000 0.000 0.278 29 S C -1.378 173.322 174.600 0.167 0.000 1.059 29 S CA -1.319 56.986 58.200 0.175 0.000 0.847 29 S CB 0.166 63.419 63.200 0.089 0.000 1.078 29 S HN 0.187 nan 8.310 nan 0.000 0.456 30 F N 0.330 120.250 119.950 -0.050 0.000 2.692 30 F HA 0.970 5.497 4.527 0.000 0.000 0.320 30 F C -1.725 173.966 175.800 -0.182 0.000 1.123 30 F CA -1.352 56.586 58.000 -0.104 0.000 0.961 30 F CB 0.839 39.755 39.000 -0.140 0.000 1.383 30 F HN 0.877 nan 8.300 nan 0.000 0.483 31 L N -0.018 121.175 121.223 -0.050 0.000 2.671 31 L HA 0.806 5.146 4.340 0.000 0.000 0.259 31 L C -2.147 174.729 176.870 0.010 0.000 1.021 31 L CA -1.154 53.562 54.840 -0.206 0.000 0.871 31 L CB 2.087 44.055 42.059 -0.152 0.000 1.472 31 L HN 0.829 nan 8.230 nan 0.000 0.410 32 L N 1.780 123.007 121.223 0.007 0.000 2.438 32 L HA 0.635 4.975 4.340 0.000 0.000 0.270 32 L C -1.237 175.682 176.870 0.082 0.000 0.972 32 L CA -0.542 54.339 54.840 0.069 0.000 0.831 32 L CB 2.203 44.305 42.059 0.072 0.000 1.273 32 L HN 0.674 nan 8.230 nan 0.000 0.405 33 N N 3.822 122.588 118.700 0.111 0.000 2.342 33 N HA 0.731 5.471 4.740 0.000 0.000 0.293 33 N C -1.298 174.286 175.510 0.123 0.000 1.026 33 N CA -0.477 52.687 53.050 0.190 0.000 0.857 33 N CB 2.623 41.295 38.487 0.309 0.000 1.256 33 N HN 0.264 nan 8.380 nan 0.000 0.484 34 L N 0.912 122.213 121.223 0.129 0.000 2.386 34 L HA 0.891 5.231 4.340 0.000 0.000 0.271 34 L C 0.904 177.840 176.870 0.110 0.000 0.993 34 L CA -0.286 54.601 54.840 0.079 0.000 0.819 34 L CB 1.950 44.006 42.059 -0.004 0.000 1.294 34 L HN 0.752 nan 8.230 nan 0.000 0.414 35 G N 1.437 110.311 108.800 0.123 0.000 2.393 35 G HA2 0.138 4.098 3.960 0.000 0.000 0.264 35 G HA3 0.138 4.098 3.960 0.000 0.000 0.264 35 G C -0.237 174.706 174.900 0.072 0.000 1.221 35 G CA -0.011 45.134 45.100 0.074 0.000 0.912 35 G HN 0.458 nan 8.290 nan 0.000 0.483 36 K N -0.103 120.311 120.400 0.023 0.000 2.166 36 K HA 0.259 4.579 4.320 0.000 0.000 0.201 36 K C 0.325 176.903 176.600 -0.037 0.000 1.052 36 K CA 1.885 58.173 56.287 0.002 0.000 0.969 36 K CB 0.057 32.542 32.500 -0.024 0.000 0.761 36 K HN 0.683 nan 8.250 nan 0.000 0.459 37 D N -2.209 118.096 120.400 -0.159 0.000 2.809 37 D HA -0.077 4.563 4.640 0.000 0.000 0.336 37 D C -0.092 175.797 176.300 -0.685 0.000 1.367 37 D CA -0.302 53.394 54.000 -0.506 0.000 0.815 37 D CB 0.047 40.651 40.800 -0.327 0.000 1.381 37 D HN 0.012 nan 8.370 nan 0.000 0.471 38 D N -0.554 119.277 120.400 -0.949 0.000 2.271 38 D HA -0.217 4.423 4.640 0.000 0.000 0.207 38 D C 0.336 176.478 176.300 -0.265 0.000 0.983 38 D CA 0.878 54.557 54.000 -0.535 0.000 0.878 38 D CB -0.238 40.347 40.800 -0.358 0.000 0.920 38 D HN 0.320 nan 8.370 nan 0.000 0.479 39 N N -0.134 118.413 118.700 -0.255 0.000 2.197 39 N HA 0.030 4.770 4.740 0.000 0.000 0.201 39 N C -0.569 174.827 175.510 -0.190 0.000 1.148 39 N CA -0.049 52.867 53.050 -0.223 0.000 0.883 39 N CB 0.506 38.878 38.487 -0.190 0.000 1.012 39 N HN 0.142 nan 8.380 nan 0.000 0.507 40 N N 0.608 119.219 118.700 -0.148 0.000 2.746 40 N HA 0.328 5.068 4.740 0.000 0.000 0.250 40 N C -1.267 174.224 175.510 -0.032 0.000 1.146 40 N CA -0.145 52.853 53.050 -0.086 0.000 0.828 40 N CB 1.462 39.906 38.487 -0.071 0.000 1.158 40 N HN -0.055 nan 8.380 nan 0.000 0.519 41 L N 0.988 122.213 121.223 0.004 0.000 2.282 41 L HA 0.377 4.717 4.340 0.000 0.000 0.288 41 L C 1.205 178.157 176.870 0.137 0.000 1.033 41 L CA -0.920 53.978 54.840 0.096 0.000 0.807 41 L CB 1.230 43.382 42.059 0.155 0.000 1.209 41 L HN 0.645 nan 8.230 nan 0.000 0.423 42 C N 1.802 121.173 119.300 0.119 0.000 2.594 42 C HA 0.455 4.915 4.460 0.000 0.000 0.265 42 C C 0.233 175.397 174.990 0.290 0.000 1.351 42 C CA -0.321 58.787 59.018 0.149 0.000 1.744 42 C CB -0.739 27.020 27.740 0.031 0.000 1.890 42 C HN 0.655 nan 8.230 nan 0.000 0.551 43 L N 0.497 121.869 121.223 0.248 0.000 2.614 43 L HA 0.481 4.822 4.340 0.000 0.000 0.264 43 L C -1.352 175.647 176.870 0.214 0.000 0.940 43 L CA -0.375 54.597 54.840 0.221 0.000 0.903 43 L CB 1.131 43.269 42.059 0.131 0.000 1.306 43 L HN 0.392 nan 8.230 nan 0.000 0.410 44 H N 4.804 123.925 119.070 0.084 0.000 2.718 44 H HA 0.449 5.006 4.556 0.000 0.000 0.295 44 H C -1.859 173.468 175.328 -0.000 0.000 1.051 44 H CA -0.491 55.626 56.048 0.114 0.000 1.260 44 H CB 0.744 30.647 29.762 0.234 0.000 1.403 44 H HN 0.507 nan 8.280 nan 0.000 0.488 45 F N 5.434 125.134 119.950 -0.417 0.000 2.375 45 F HA 0.302 4.830 4.527 0.001 0.000 0.362 45 F C -0.486 174.938 175.800 -0.627 0.000 1.129 45 F CA -0.394 57.351 58.000 -0.426 0.000 1.154 45 F CB 0.307 39.148 39.000 -0.264 0.000 1.205 45 F HN 0.675 nan 8.300 nan 0.000 0.513 46 N N 7.888 126.040 118.700 -0.915 0.000 2.746 46 N HA 0.347 5.087 4.740 0.000 0.000 0.250 46 N C -2.946 172.092 175.510 -0.786 0.000 1.146 46 N CA -1.851 50.689 53.050 -0.851 0.000 0.828 46 N CB 1.202 39.311 38.487 -0.631 0.000 1.158 46 N HN 0.215 nan 8.380 nan 0.000 0.519 47 P HA 0.134 nan 4.420 nan 0.000 0.276 47 P C -1.006 176.164 177.300 -0.217 0.000 1.264 47 P CA 0.180 62.820 63.100 -0.768 0.000 0.769 47 P CB 0.451 31.247 31.700 -1.508 0.000 0.840 48 R N 3.427 123.941 120.500 0.024 0.000 2.295 48 R HA 0.355 4.695 4.340 0.000 0.000 0.324 48 R C 0.233 176.577 176.300 0.073 0.000 0.968 48 R CA -0.441 55.713 56.100 0.091 0.000 0.837 48 R CB 0.667 30.960 30.300 -0.012 0.000 1.133 48 R HN 0.386 nan 8.270 nan 0.000 0.450 49 F N 0.762 120.748 119.950 0.060 0.000 2.220 49 F HA 0.054 4.581 4.527 -0.000 0.000 0.290 49 F C 1.091 176.835 175.800 -0.093 0.000 1.080 49 F CA 0.547 58.553 58.000 0.010 0.000 1.318 49 F CB 0.231 39.322 39.000 0.151 0.000 1.063 49 F HN 0.413 nan 8.300 nan 0.000 0.498 50 N N 0.228 119.014 118.700 0.142 0.000 2.839 50 N HA 0.450 5.191 4.740 0.000 0.000 0.230 50 N C -1.717 173.776 175.510 -0.028 0.000 1.388 50 N CA 0.172 53.236 53.050 0.024 0.000 0.747 50 N CB 0.640 39.148 38.487 0.034 0.000 1.411 50 N HN 0.150 nan 8.380 nan 0.000 0.556 51 A N 1.668 124.443 122.820 -0.074 0.000 2.566 51 A HA 0.574 4.894 4.320 0.000 0.000 0.297 51 A C -0.448 177.020 177.584 -0.192 0.000 1.059 51 A CA -0.514 51.387 52.037 -0.226 0.000 0.691 51 A CB 0.657 19.494 19.000 -0.271 0.000 1.282 51 A HN 0.607 nan 8.150 nan 0.000 0.401 52 H N 0.652 119.707 119.070 -0.026 0.000 2.820 52 H HA -0.252 4.304 4.556 0.000 0.000 0.295 52 H C 1.521 176.822 175.328 -0.045 0.000 1.187 52 H CA 2.081 58.106 56.048 -0.038 0.000 1.144 52 H CB -1.490 28.239 29.762 -0.056 0.000 1.354 52 H HN 2.535 nan 8.280 nan 0.000 0.395 53 G N -0.588 108.218 108.800 0.010 0.000 2.267 53 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 53 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 53 G C 0.086 174.970 174.900 -0.028 0.000 0.998 53 G CA 0.457 45.553 45.100 -0.007 0.000 0.620 53 G HN 0.563 nan 8.290 nan 0.000 0.529 54 D N 0.453 120.837 120.400 -0.026 0.000 2.302 54 D HA 0.484 5.124 4.640 0.000 0.000 0.248 54 D C -0.111 176.128 176.300 -0.102 0.000 1.094 54 D CA 0.216 54.176 54.000 -0.066 0.000 0.897 54 D CB 2.187 42.949 40.800 -0.063 0.000 1.200 54 D HN 0.111 nan 8.370 nan 0.000 0.429 55 V N 2.695 122.517 119.914 -0.154 0.000 2.531 55 V HA 0.103 4.223 4.120 0.000 0.000 0.301 55 V C -0.185 175.677 176.094 -0.386 0.000 1.034 55 V CA -0.917 61.258 62.300 -0.208 0.000 0.865 55 V CB 1.423 33.157 31.823 -0.148 0.000 0.995 55 V HN 0.631 nan 8.190 nan 0.000 0.424 56 N N 1.687 119.981 118.700 -0.676 0.000 2.686 56 N HA -0.190 4.550 4.740 0.000 0.000 0.261 56 N C -0.174 174.637 175.510 -1.164 0.000 1.001 56 N CA 1.394 53.551 53.050 -1.489 0.000 0.764 56 N CB -0.392 37.478 38.487 -1.028 0.000 0.898 56 N HN 0.869 nan 8.380 nan 0.000 0.544 57 T N -0.520 113.611 114.554 -0.704 0.000 2.993 57 T HA 0.538 4.888 4.350 0.000 0.000 0.312 57 T C -0.588 174.114 174.700 0.003 0.000 1.115 57 T CA -0.773 61.214 62.100 -0.189 0.000 1.027 57 T CB 0.901 69.663 68.868 -0.176 0.000 1.116 57 T HN 0.193 nan 8.240 nan 0.000 0.464 58 I N 4.544 125.143 120.570 0.049 0.000 2.396 58 I HA 0.358 4.528 4.170 0.000 0.000 0.289 58 I C -0.272 175.711 176.117 -0.224 0.000 1.056 58 I CA -0.625 60.592 61.300 -0.139 0.000 1.365 58 I CB 1.305 39.232 38.000 -0.121 0.000 1.407 58 I HN 0.328 nan 8.210 nan 0.000 0.509 59 V N 6.765 126.503 119.914 -0.294 0.000 2.357 59 V HA 0.295 4.415 4.120 0.000 0.000 0.284 59 V C -0.122 175.796 176.094 -0.293 0.000 1.018 59 V CA -0.441 61.712 62.300 -0.244 0.000 0.841 59 V CB 1.369 33.073 31.823 -0.197 0.000 0.991 59 V HN 0.817 nan 8.190 nan 0.000 0.437 60 C N 4.654 123.804 119.300 -0.250 0.000 2.454 60 C HA 0.839 5.299 4.460 0.000 0.000 0.336 60 C C 0.238 175.087 174.990 -0.234 0.000 1.189 60 C CA -0.445 58.359 59.018 -0.358 0.000 1.877 60 C CB 1.535 28.913 27.740 -0.603 0.000 2.348 60 C HN 0.946 nan 8.230 nan 0.000 0.508 61 N N -0.341 118.256 118.700 -0.172 0.000 3.348 61 N HA 0.454 5.194 4.740 0.000 0.000 0.233 61 N C -1.154 174.649 175.510 0.488 0.000 1.440 61 N CA -0.168 53.048 53.050 0.277 0.000 0.887 61 N CB 1.843 40.394 38.487 0.107 0.000 1.410 61 N HN 0.817 nan 8.380 nan 0.000 0.502 62 S N -0.103 115.956 115.700 0.598 0.000 2.689 62 S HA 0.726 5.196 4.470 0.000 0.000 0.306 62 S C -0.841 174.010 174.600 0.418 0.000 1.104 62 S CA -0.726 57.770 58.200 0.493 0.000 0.973 62 S CB 2.397 65.826 63.200 0.381 0.000 1.121 62 S HN 0.578 nan 8.310 nan 0.000 0.523 63 K N 0.516 121.022 120.400 0.177 0.000 2.601 63 K HA 0.289 4.609 4.320 0.000 0.000 0.249 63 K C -2.235 174.316 176.600 -0.082 0.000 0.966 63 K CA -0.304 55.927 56.287 -0.094 0.000 0.827 63 K CB 1.422 33.635 32.500 -0.479 0.000 1.178 63 K HN 0.719 nan 8.250 nan 0.000 0.437 64 D N 3.381 123.734 120.400 -0.078 0.000 2.441 64 D HA 0.307 4.947 4.640 0.000 0.000 0.231 64 D C -0.323 175.919 176.300 -0.097 0.000 1.073 64 D CA 0.265 54.229 54.000 -0.060 0.000 0.850 64 D CB 1.303 42.093 40.800 -0.017 0.000 1.062 64 D HN 0.793 nan 8.370 nan 0.000 0.524 65 A N 3.101 125.854 122.820 -0.111 0.000 2.610 65 A HA 0.017 4.337 4.320 0.000 0.000 0.299 65 A C 1.443 178.935 177.584 -0.153 0.000 1.487 65 A CA 1.561 53.529 52.037 -0.115 0.000 0.743 65 A CB -2.024 16.929 19.000 -0.078 0.000 1.070 65 A HN 1.602 nan 8.150 nan 0.000 0.439 66 G N -2.662 106.000 108.800 -0.231 0.000 2.168 66 G HA2 0.182 4.142 3.960 0.000 0.000 0.263 66 G HA3 0.182 4.142 3.960 0.000 0.000 0.263 66 G C 0.661 175.351 174.900 -0.350 0.000 0.977 66 G CA 1.276 46.192 45.100 -0.306 0.000 0.659 66 G HN 2.633 nan 8.290 nan 0.000 0.533 67 A N -0.343 122.316 122.820 -0.269 0.000 2.271 67 A HA 0.639 4.959 4.320 0.000 0.000 0.317 67 A C -0.041 177.476 177.584 -0.111 0.000 1.245 67 A CA -0.624 51.312 52.037 -0.168 0.000 0.857 67 A CB 0.529 19.491 19.000 -0.063 0.000 1.175 67 A HN 0.521 nan 8.150 nan 0.000 0.512 68 W N 2.352 123.634 121.300 -0.030 0.000 2.216 68 W HA 0.438 5.098 4.660 -0.000 0.000 0.326 68 W C 1.076 177.597 176.519 0.004 0.000 1.319 68 W CA 0.279 57.608 57.345 -0.026 0.000 1.213 68 W CB 1.149 30.576 29.460 -0.056 0.000 1.171 68 W HN 0.931 nan 8.180 nan 0.000 0.557 69 G N 1.092 110.093 108.800 0.334 0.000 2.531 69 G HA2 0.529 4.489 3.960 0.000 0.000 0.253 69 G HA3 0.529 4.489 3.960 0.000 0.000 0.253 69 G C -0.859 174.144 174.900 0.172 0.000 1.439 69 G CA -0.771 44.452 45.100 0.204 0.000 1.056 69 G HN 0.681 nan 8.290 nan 0.000 0.555 70 A N -0.363 122.535 122.820 0.131 0.000 2.362 70 A HA 0.471 4.791 4.320 0.000 0.000 0.276 70 A C 0.360 178.025 177.584 0.135 0.000 1.153 70 A CA -0.248 51.848 52.037 0.099 0.000 0.813 70 A CB -0.036 19.005 19.000 0.067 0.000 1.081 70 A HN 0.584 nan 8.150 nan 0.000 0.507 71 E N 0.975 121.222 120.200 0.079 0.000 2.404 71 E HA 0.202 4.552 4.350 0.000 0.000 0.261 71 E C -0.073 176.591 176.600 0.108 0.000 1.074 71 E CA 0.103 56.545 56.400 0.070 0.000 0.917 71 E CB 0.595 30.276 29.700 -0.032 0.000 0.965 71 E HN 0.702 nan 8.360 nan 0.000 0.433 72 Q N 2.173 122.053 119.800 0.133 0.000 2.337 72 Q HA 0.410 4.750 4.340 0.000 0.000 0.270 72 Q C -1.265 174.730 176.000 -0.007 0.000 1.043 72 Q CA -0.714 55.167 55.803 0.130 0.000 0.794 72 Q CB 1.570 30.514 28.738 0.344 0.000 1.281 72 Q HN 0.358 nan 8.270 nan 0.000 0.446 73 R N 1.740 122.214 120.500 -0.043 0.000 2.711 73 R HA 0.434 4.774 4.340 0.000 0.000 0.284 73 R C -1.207 175.011 176.300 -0.137 0.000 0.968 73 R CA -0.525 55.514 56.100 -0.102 0.000 0.924 73 R CB 1.462 31.714 30.300 -0.079 0.000 1.162 73 R HN 0.567 nan 8.270 nan 0.000 0.465 74 E N 1.181 121.274 120.200 -0.178 0.000 2.224 74 E HA 0.205 4.555 4.350 0.000 0.000 0.265 74 E C -0.500 176.058 176.600 -0.070 0.000 0.878 74 E CA -0.439 55.856 56.400 -0.176 0.000 0.759 74 E CB 2.144 31.613 29.700 -0.385 0.000 1.164 74 E HN 0.530 nan 8.360 nan 0.000 0.414 75 S N 0.832 116.503 115.700 -0.048 0.000 2.501 75 S HA 0.071 4.542 4.470 0.000 0.000 0.220 75 S C 0.848 175.443 174.600 -0.008 0.000 0.997 75 S CA 0.094 58.271 58.200 -0.039 0.000 0.919 75 S CB 0.251 63.416 63.200 -0.058 0.000 0.778 75 S HN 0.601 nan 8.310 nan 0.000 0.523 76 A N 1.366 124.165 122.820 -0.034 0.000 2.492 76 A HA 0.437 4.757 4.320 0.000 0.000 0.254 76 A C -0.482 177.156 177.584 0.090 0.000 1.091 76 A CA 0.293 52.265 52.037 -0.107 0.000 0.768 76 A CB -0.412 18.323 19.000 -0.443 0.000 1.028 76 A HN 0.394 nan 8.150 nan 0.000 0.498 77 F N 5.562 125.428 119.950 -0.141 0.000 2.646 77 F HA 0.361 4.888 4.527 0.001 0.000 0.336 77 F C -1.959 173.691 175.800 -0.250 0.000 1.437 77 F CA -1.710 56.229 58.000 -0.103 0.000 1.142 77 F CB 1.895 40.847 39.000 -0.080 0.000 1.530 77 F HN 0.476 nan 8.300 nan 0.000 0.591 78 P HA 0.128 nan 4.420 nan 0.000 0.228 78 P C -1.119 175.759 177.300 -0.704 0.000 1.748 78 P CA 0.330 63.129 63.100 -0.502 0.000 0.909 78 P CB -0.647 30.815 31.700 -0.397 0.000 1.882 79 F N 1.084 120.915 119.950 -0.198 0.000 2.477 79 F HA 0.359 4.886 4.527 -0.000 0.000 0.335 79 F C 0.626 176.530 175.800 0.174 0.000 1.130 79 F CA -0.777 57.172 58.000 -0.085 0.000 0.948 79 F CB 1.960 40.744 39.000 -0.359 0.000 1.154 79 F HN -0.052 nan 8.300 nan 0.000 0.439 80 Q N 2.644 122.693 119.800 0.414 0.000 2.330 80 Q HA 0.503 4.844 4.340 0.000 0.000 0.269 80 Q C -3.110 173.110 176.000 0.367 0.000 1.022 80 Q CA -2.583 53.453 55.803 0.388 0.000 0.796 80 Q CB 2.013 30.880 28.738 0.215 0.000 1.271 80 Q HN 0.290 nan 8.270 nan 0.000 0.450 81 P HA -0.034 nan 4.420 nan 0.000 0.263 81 P C 0.918 178.270 177.300 0.086 0.000 1.175 81 P CA 1.997 65.184 63.100 0.145 0.000 0.761 81 P CB 0.307 32.070 31.700 0.105 0.000 0.794 82 G N 1.474 110.289 108.800 0.025 0.000 2.363 82 G HA2 -0.295 3.665 3.960 0.000 0.000 0.238 82 G HA3 -0.295 3.665 3.960 0.000 0.000 0.238 82 G C 0.742 175.648 174.900 0.011 0.000 1.062 82 G CA 0.409 45.512 45.100 0.005 0.000 0.629 82 G HN 0.798 nan 8.290 nan 0.000 0.514 83 S N -0.541 115.193 115.700 0.056 0.000 2.596 83 S HA 0.511 4.981 4.470 0.000 0.000 0.260 83 S C 0.473 175.095 174.600 0.038 0.000 1.336 83 S CA 0.328 58.563 58.200 0.058 0.000 0.993 83 S CB 1.140 64.401 63.200 0.102 0.000 0.923 83 S HN 1.008 nan 8.310 nan 0.000 0.567 84 V N 3.126 123.058 119.914 0.030 0.000 2.398 84 V HA 0.622 4.742 4.120 0.000 0.000 0.286 84 V C -0.063 176.075 176.094 0.074 0.000 1.026 84 V CA -0.478 61.827 62.300 0.008 0.000 0.868 84 V CB 1.261 33.071 31.823 -0.022 0.000 0.982 84 V HN 0.675 nan 8.190 nan 0.000 0.443 85 V N 4.773 124.768 119.914 0.136 0.000 2.914 85 V HA 0.676 4.796 4.120 0.000 0.000 0.314 85 V C -0.645 175.574 176.094 0.207 0.000 1.084 85 V CA -0.371 62.056 62.300 0.211 0.000 0.963 85 V CB 2.202 34.262 31.823 0.395 0.000 1.025 85 V HN 1.024 nan 8.190 nan 0.000 0.432 86 E N 3.030 123.327 120.200 0.162 0.000 2.238 86 E HA 0.714 5.064 4.350 0.000 0.000 0.267 86 E C -2.024 174.647 176.600 0.118 0.000 0.887 86 E CA -0.595 55.877 56.400 0.120 0.000 0.769 86 E CB 2.271 32.004 29.700 0.054 0.000 1.187 86 E HN 0.656 nan 8.360 nan 0.000 0.416 87 V N 4.298 124.258 119.914 0.076 0.000 2.733 87 V HA 0.486 4.606 4.120 0.000 0.000 0.306 87 V C -1.663 174.378 176.094 -0.088 0.000 1.084 87 V CA -0.656 61.642 62.300 -0.002 0.000 0.905 87 V CB 1.539 33.367 31.823 0.009 0.000 1.010 87 V HN 0.917 nan 8.190 nan 0.000 0.424 88 C N 7.884 127.108 119.300 -0.126 0.000 2.345 88 C HA 0.752 5.213 4.460 0.000 0.000 0.323 88 C C -0.306 174.578 174.990 -0.177 0.000 1.276 88 C CA -0.557 58.383 59.018 -0.131 0.000 1.543 88 C CB -0.263 27.421 27.740 -0.093 0.000 2.211 88 C HN 0.834 nan 8.230 nan 0.000 0.493 89 I N 5.481 125.956 120.570 -0.158 0.000 2.530 89 I HA 0.585 4.756 4.170 0.000 0.000 0.297 89 I C -0.010 176.084 176.117 -0.038 0.000 1.011 89 I CA 0.147 61.360 61.300 -0.145 0.000 1.107 89 I CB 2.084 39.983 38.000 -0.169 0.000 1.285 89 I HN 0.779 nan 8.210 nan 0.000 0.436 90 S N 5.140 120.843 115.700 0.005 0.000 2.536 90 S HA 0.784 5.255 4.470 0.000 0.000 0.271 90 S C -0.888 173.823 174.600 0.185 0.000 1.134 90 S CA -0.745 57.510 58.200 0.091 0.000 0.897 90 S CB 2.062 65.270 63.200 0.014 0.000 1.094 90 S HN 0.560 nan 8.310 nan 0.000 0.473 91 F N 0.614 120.561 119.950 -0.005 0.000 2.664 91 F HA 0.954 5.481 4.527 0.000 0.000 0.329 91 F C -1.028 174.779 175.800 0.012 0.000 1.090 91 F CA -0.892 57.114 58.000 0.010 0.000 0.978 91 F CB 1.022 40.041 39.000 0.031 0.000 1.378 91 F HN 0.955 nan 8.300 nan 0.000 0.495 92 N N -1.190 117.398 118.700 -0.186 0.000 2.961 92 N HA 0.171 4.911 4.740 0.000 0.000 0.245 92 N C -0.187 175.332 175.510 0.015 0.000 1.404 92 N CA -0.740 52.141 53.050 -0.281 0.000 0.880 92 N CB 1.013 39.403 38.487 -0.161 0.000 1.461 92 N HN 0.539 nan 8.380 nan 0.000 0.510 93 Q N -0.220 119.584 119.800 0.007 0.000 2.197 93 Q HA -0.171 4.170 4.340 0.000 0.000 0.211 93 Q C 0.890 176.936 176.000 0.077 0.000 0.993 93 Q CA 2.646 58.497 55.803 0.080 0.000 0.883 93 Q CB -0.619 28.142 28.738 0.038 0.000 0.916 93 Q HN 0.833 nan 8.270 nan 0.000 0.418 94 T N 0.558 115.140 114.554 0.047 0.000 2.735 94 T HA -0.073 4.278 4.350 0.000 0.000 0.256 94 T C 0.368 175.099 174.700 0.051 0.000 1.042 94 T CA 1.498 63.619 62.100 0.036 0.000 1.147 94 T CB -0.011 68.868 68.868 0.017 0.000 0.865 94 T HN 0.486 nan 8.240 nan 0.000 0.421 95 D N -0.838 119.606 120.400 0.074 0.000 2.665 95 D HA 0.481 5.121 4.640 0.000 0.000 0.287 95 D C -1.748 174.640 176.300 0.147 0.000 1.266 95 D CA -0.852 53.206 54.000 0.096 0.000 0.830 95 D CB 0.348 41.184 40.800 0.060 0.000 1.356 95 D HN 0.012 nan 8.370 nan 0.000 0.437 96 L N -0.081 121.246 121.223 0.173 0.000 2.309 96 L HA 0.641 4.981 4.340 0.000 0.000 0.282 96 L C 0.007 176.922 176.870 0.076 0.000 1.036 96 L CA -0.268 54.673 54.840 0.170 0.000 0.806 96 L CB 2.005 44.183 42.059 0.198 0.000 1.220 96 L HN 0.404 nan 8.230 nan 0.000 0.429 97 T N 3.746 118.296 114.554 -0.007 0.000 2.770 97 T HA 0.592 4.942 4.350 0.000 0.000 0.283 97 T C -0.223 174.329 174.700 -0.247 0.000 0.988 97 T CA -0.190 61.837 62.100 -0.121 0.000 0.957 97 T CB 0.649 69.462 68.868 -0.093 0.000 0.930 97 T HN 0.156 nan 8.240 nan 0.000 0.443 98 I N 3.946 124.216 120.570 -0.501 0.000 2.307 98 I HA 0.253 4.423 4.170 0.000 0.000 0.287 98 I C 0.373 176.120 176.117 -0.617 0.000 1.054 98 I CA -0.410 60.499 61.300 -0.651 0.000 1.218 98 I CB 0.465 37.846 38.000 -1.033 0.000 1.398 98 I HN 0.333 nan 8.210 nan 0.000 0.475 99 K N 6.705 126.886 120.400 -0.364 0.000 2.276 99 K HA 0.576 4.896 4.320 0.000 0.000 0.285 99 K C -0.561 175.930 176.600 -0.182 0.000 1.062 99 K CA -0.332 55.800 56.287 -0.259 0.000 0.918 99 K CB 1.113 33.517 32.500 -0.161 0.000 1.055 99 K HN 0.453 nan 8.250 nan 0.000 0.477 100 L N 3.892 125.038 121.223 -0.128 0.000 2.335 100 L HA 0.309 4.649 4.340 0.000 0.000 0.268 100 L C -1.374 175.517 176.870 0.035 0.000 1.016 100 L CA -2.384 52.463 54.840 0.011 0.000 0.805 100 L CB 0.893 43.042 42.059 0.150 0.000 1.311 100 L HN 0.365 nan 8.230 nan 0.000 0.456 101 P HA -0.232 nan 4.420 nan 0.000 0.222 101 P C -0.604 176.716 177.300 0.034 0.000 1.147 101 P CA 1.658 64.774 63.100 0.027 0.000 0.958 101 P CB 0.057 31.756 31.700 -0.002 0.000 0.788 102 D N -2.519 117.916 120.400 0.058 0.000 2.736 102 D HA 0.450 5.090 4.640 0.000 0.000 0.293 102 D C 0.892 177.238 176.300 0.077 0.000 1.241 102 D CA 0.323 54.354 54.000 0.052 0.000 0.965 102 D CB -0.332 40.487 40.800 0.032 0.000 0.992 102 D HN 0.185 nan 8.370 nan 0.000 0.510 103 G N 1.082 109.920 108.800 0.063 0.000 2.184 103 G HA2 -0.355 3.605 3.960 0.000 0.000 0.264 103 G HA3 -0.355 3.605 3.960 0.000 0.000 0.264 103 G C 0.026 174.989 174.900 0.105 0.000 0.975 103 G CA -0.011 45.126 45.100 0.061 0.000 0.642 103 G HN 0.489 nan 8.290 nan 0.000 0.536 104 Y N 2.549 122.856 120.300 0.011 0.000 2.316 104 Y HA 0.556 5.106 4.550 0.000 0.000 0.331 104 Y C 0.185 176.109 175.900 0.040 0.000 1.083 104 Y CA -0.675 57.448 58.100 0.038 0.000 1.206 104 Y CB 0.758 39.246 38.460 0.047 0.000 1.195 104 Y HN 0.597 nan 8.280 nan 0.000 0.497 105 E N 5.753 125.548 120.200 -0.674 0.000 2.390 105 E HA 0.559 4.909 4.350 0.000 0.000 0.280 105 E C -1.895 174.402 176.600 -0.506 0.000 0.992 105 E CA -0.953 55.068 56.400 -0.633 0.000 0.790 105 E CB 1.822 31.323 29.700 -0.331 0.000 1.248 105 E HN 0.420 nan 8.360 nan 0.000 0.447 106 F N -0.875 118.862 119.950 -0.356 0.000 2.650 106 F HA 0.756 5.284 4.527 0.001 0.000 0.320 106 F C -1.034 174.751 175.800 -0.025 0.000 1.091 106 F CA -1.245 56.670 58.000 -0.142 0.000 0.962 106 F CB 1.550 40.513 39.000 -0.062 0.000 1.363 106 F HN 0.300 nan 8.300 nan 0.000 0.482 107 K N 0.878 121.447 120.400 0.281 0.000 2.259 107 K HA 0.619 4.939 4.320 0.000 0.000 0.249 107 K C -2.070 174.785 176.600 0.426 0.000 0.942 107 K CA -0.708 55.709 56.287 0.217 0.000 0.816 107 K CB 2.619 35.191 32.500 0.122 0.000 1.155 107 K HN 0.617 nan 8.250 nan 0.000 0.428 108 F N 3.751 123.806 119.950 0.174 0.000 2.529 108 F HA 0.395 4.922 4.527 -0.000 0.000 0.320 108 F C -2.452 173.422 175.800 0.123 0.000 1.118 108 F CA -2.463 55.647 58.000 0.183 0.000 0.915 108 F CB 1.533 40.665 39.000 0.221 0.000 1.161 108 F HN 0.344 nan 8.300 nan 0.000 0.445 109 P HA 0.018 nan 4.420 nan 0.000 0.269 109 P C -0.853 176.322 177.300 -0.207 0.000 1.209 109 P CA -0.099 62.845 63.100 -0.260 0.000 0.776 109 P CB 0.686 32.203 31.700 -0.304 0.000 0.876 110 N N 2.701 121.380 118.700 -0.034 0.000 2.968 110 N HA 0.048 4.788 4.740 0.000 0.000 0.271 110 N C 1.138 176.648 175.510 -0.001 0.000 1.174 110 N CA -0.149 52.925 53.050 0.040 0.000 1.096 110 N CB -0.404 38.157 38.487 0.124 0.000 1.403 110 N HN 0.202 nan 8.380 nan 0.000 0.522 111 R N 1.003 121.474 120.500 -0.049 0.000 2.127 111 R HA -0.055 4.285 4.340 0.000 0.000 0.238 111 R C 1.132 177.436 176.300 0.006 0.000 1.134 111 R CA 1.132 57.209 56.100 -0.038 0.000 0.975 111 R CB -0.010 30.261 30.300 -0.048 0.000 0.865 111 R HN 0.483 nan 8.270 nan 0.000 0.447 112 L N -0.305 120.934 121.223 0.027 0.000 2.558 112 L HA 0.110 4.451 4.340 0.000 0.000 0.225 112 L C -0.054 176.836 176.870 0.034 0.000 1.128 112 L CA 0.116 54.972 54.840 0.027 0.000 0.868 112 L CB -0.467 41.608 42.059 0.027 0.000 1.006 112 L HN 0.280 nan 8.230 nan 0.000 0.454 113 N N 0.383 119.112 118.700 0.048 0.000 2.735 113 N HA -0.162 4.578 4.740 0.000 0.000 0.248 113 N C -0.283 175.281 175.510 0.090 0.000 1.083 113 N CA -0.037 53.053 53.050 0.067 0.000 0.703 113 N CB -1.070 37.444 38.487 0.045 0.000 1.005 113 N HN 0.245 nan 8.380 nan 0.000 0.550 114 L N 0.118 121.400 121.223 0.099 0.000 2.483 114 L HA 0.013 4.353 4.340 0.000 0.000 0.276 114 L C 1.607 178.625 176.870 0.247 0.000 1.213 114 L CA 0.473 55.377 54.840 0.108 0.000 0.843 114 L CB 0.547 42.608 42.059 0.004 0.000 1.107 114 L HN 0.221 nan 8.230 nan 0.000 0.487 115 E N 0.984 121.311 120.200 0.211 0.000 2.389 115 E HA 0.276 4.626 4.350 0.000 0.000 0.199 115 E C -0.292 176.514 176.600 0.344 0.000 0.978 115 E CA 0.204 56.746 56.400 0.236 0.000 0.912 115 E CB 0.770 30.543 29.700 0.120 0.000 0.907 115 E HN 0.695 nan 8.360 nan 0.000 0.494 116 A N 0.030 123.029 122.820 0.298 0.000 2.594 116 A HA 0.597 4.917 4.320 0.000 0.000 0.295 116 A C -1.424 176.209 177.584 0.082 0.000 1.071 116 A CA -0.676 51.538 52.037 0.295 0.000 0.685 116 A CB 1.085 20.188 19.000 0.172 0.000 1.285 116 A HN 0.104 nan 8.150 nan 0.000 0.405 117 I N 2.367 122.956 120.570 0.031 0.000 2.354 117 I HA 0.278 4.448 4.170 0.000 0.000 0.286 117 I C -0.028 176.118 176.117 0.049 0.000 1.007 117 I CA -0.538 60.723 61.300 -0.065 0.000 1.167 117 I CB 1.578 39.447 38.000 -0.219 0.000 1.320 117 I HN 0.671 nan 8.210 nan 0.000 0.458 118 N N 4.822 123.566 118.700 0.073 0.000 2.205 118 N HA 0.057 4.797 4.740 0.000 0.000 0.201 118 N C -0.763 174.851 175.510 0.174 0.000 1.128 118 N CA 0.215 53.326 53.050 0.102 0.000 0.867 118 N CB 0.927 39.463 38.487 0.082 0.000 0.996 118 N HN 0.514 nan 8.380 nan 0.000 0.503 119 Y N 0.772 121.083 120.300 0.018 0.000 2.457 119 Y HA 0.542 5.092 4.550 0.000 0.000 0.343 119 Y C -1.668 174.256 175.900 0.040 0.000 0.994 119 Y CA -1.251 56.867 58.100 0.030 0.000 1.031 119 Y CB 1.286 39.757 38.460 0.018 0.000 1.246 119 Y HN -0.134 nan 8.280 nan 0.000 0.449 120 L N 5.307 126.189 121.223 -0.569 0.000 2.434 120 L HA 0.894 5.235 4.340 0.000 0.000 0.260 120 L C -1.579 174.921 176.870 -0.616 0.000 0.983 120 L CA -0.178 54.409 54.840 -0.422 0.000 0.820 120 L CB 2.354 44.329 42.059 -0.140 0.000 1.361 120 L HN 0.698 nan 8.230 nan 0.000 0.410 121 S N 2.763 118.259 115.700 -0.341 0.000 2.537 121 S HA 0.996 5.466 4.470 0.000 0.000 0.270 121 S C -1.009 173.586 174.600 -0.008 0.000 1.142 121 S CA -0.166 57.924 58.200 -0.184 0.000 0.870 121 S CB 1.304 64.416 63.200 -0.146 0.000 1.112 121 S HN 1.379 nan 8.310 nan 0.000 0.466 122 A N 0.976 123.825 122.820 0.047 0.000 2.350 122 A HA 1.088 5.408 4.320 0.000 0.000 0.318 122 A C 0.361 178.027 177.584 0.137 0.000 1.132 122 A CA -0.508 51.600 52.037 0.118 0.000 0.811 122 A CB 1.257 20.356 19.000 0.166 0.000 1.313 122 A HN 2.163 nan 8.150 nan 0.000 0.454 123 G N -1.912 106.993 108.800 0.174 0.000 2.495 123 G HA2 0.756 4.716 3.960 0.000 0.000 0.294 123 G HA3 0.756 4.716 3.960 0.000 0.000 0.294 123 G C 0.071 175.087 174.900 0.192 0.000 1.397 123 G CA 0.535 45.732 45.100 0.162 0.000 0.790 123 G HN 2.574 nan 8.290 nan 0.000 0.486 124 G N -0.551 108.342 108.800 0.156 0.000 2.681 124 G HA2 -0.038 3.923 3.960 0.000 0.000 0.220 124 G HA3 -0.038 3.923 3.960 0.000 0.000 0.220 124 G C -0.419 174.573 174.900 0.154 0.000 1.353 124 G CA 0.114 45.308 45.100 0.156 0.000 0.872 124 G HN 1.006 nan 8.290 nan 0.000 0.557 125 D N 0.486 120.962 120.400 0.128 0.000 2.688 125 D HA 0.406 5.046 4.640 0.000 0.000 0.228 125 D C -0.395 175.954 176.300 0.082 0.000 1.116 125 D CA 0.819 54.852 54.000 0.055 0.000 1.023 125 D CB -0.068 40.710 40.800 -0.036 0.000 1.100 125 D HN 0.397 nan 8.370 nan 0.000 0.487 126 F N 2.410 122.291 119.950 -0.116 0.000 2.630 126 F HA 0.130 4.657 4.527 -0.000 0.000 0.325 126 F C -1.145 174.566 175.800 -0.148 0.000 1.184 126 F CA -1.102 56.750 58.000 -0.248 0.000 1.011 126 F CB 1.362 40.092 39.000 -0.450 0.000 1.268 126 F HN -0.218 nan 8.300 nan 0.000 0.480 127 K N 7.353 127.449 120.400 -0.506 0.000 2.211 127 K HA 0.418 4.738 4.320 0.000 0.000 0.275 127 K C -0.594 175.669 176.600 -0.561 0.000 1.024 127 K CA -0.408 55.655 56.287 -0.373 0.000 0.887 127 K CB 1.619 33.974 32.500 -0.242 0.000 1.084 127 K HN 0.533 nan 8.250 nan 0.000 0.463 128 I N 3.551 123.948 120.570 -0.289 0.000 2.588 128 I HA 0.025 4.195 4.170 0.000 0.000 0.283 128 I C 1.162 177.172 176.117 -0.178 0.000 1.119 128 I CA 0.048 61.226 61.300 -0.204 0.000 1.419 128 I CB 0.561 38.548 38.000 -0.022 0.000 1.394 128 I HN 0.576 nan 8.210 nan 0.000 0.562 129 K N 3.424 123.723 120.400 -0.169 0.000 2.399 129 K HA 0.197 4.517 4.320 0.000 0.000 0.196 129 K C -0.072 176.486 176.600 -0.069 0.000 1.117 129 K CA 0.403 56.619 56.287 -0.118 0.000 0.965 129 K CB 0.593 33.015 32.500 -0.130 0.000 0.983 129 K HN 0.695 nan 8.250 nan 0.000 0.531 130 C N -0.032 119.234 119.300 -0.058 0.000 3.284 130 C HA 0.630 5.090 4.460 0.000 0.000 0.338 130 C C -1.752 173.204 174.990 -0.057 0.000 1.237 130 C CA -0.551 58.440 59.018 -0.045 0.000 1.276 130 C CB 1.354 29.068 27.740 -0.043 0.000 1.601 130 C HN 0.002 nan 8.230 nan 0.000 0.494 131 V N 3.453 123.315 119.914 -0.087 0.000 2.612 131 V HA 0.854 4.974 4.120 0.000 0.000 0.301 131 V C 0.020 175.940 176.094 -0.291 0.000 1.059 131 V CA 0.105 62.282 62.300 -0.204 0.000 0.886 131 V CB 1.462 33.182 31.823 -0.172 0.000 1.007 131 V HN 1.332 nan 8.190 nan 0.000 0.426 132 A N 4.299 126.862 122.820 -0.428 0.000 2.435 132 A HA 0.961 5.282 4.320 0.000 0.000 0.304 132 A C -1.430 175.823 177.584 -0.552 0.000 1.064 132 A CA -0.431 51.411 52.037 -0.326 0.000 0.727 132 A CB 1.379 20.306 19.000 -0.122 0.000 1.284 132 A HN 0.642 nan 8.150 nan 0.000 0.415 133 F N 1.455 121.411 119.950 0.009 0.000 2.311 133 F HA 0.429 4.956 4.527 -0.001 0.000 0.371 133 F C 0.527 176.333 175.800 0.010 0.000 1.083 133 F CA -0.092 57.916 58.000 0.013 0.000 1.113 133 F CB 1.238 40.249 39.000 0.017 0.000 1.349 133 F HN 0.651 nan 8.300 nan 0.000 0.470 134 E N 0.000 120.257 120.200 0.095 0.000 2.725 134 E HA 0.000 4.350 4.350 0.000 0.000 0.291 134 E CA 0.000 56.437 56.400 0.062 0.000 0.976 134 E CB 0.000 29.710 29.700 0.017 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440