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 2jda_1_A DATA FIRST_RESID 7 DATA SEQUENCE TAQIVAVTAS GYDSEKGHVP ANIADGDVKT RWAASGESWV QLELDKEQSI DATA SEQUENCE ENILIVPFKP TERKLKFSIF YSNDGKNWQP LAEGLETSSA DKNGEKLTFT DATA SEQUENCE PVTAKYIKLD TFGTDVNNWS AINEIAINSA AALPSRAIK 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.707 174.700 0.011 0.000 1.109 7 T CA 0.000 62.107 62.100 0.012 0.000 1.349 7 T CB 0.000 68.878 68.868 0.017 0.000 0.612 8 A N 1.577 124.407 122.820 0.016 0.000 2.477 8 A HA 0.510 4.830 4.320 -0.000 0.000 0.246 8 A C 0.561 178.151 177.584 0.010 0.000 1.078 8 A CA -0.315 51.729 52.037 0.013 0.000 0.770 8 A CB 0.075 19.088 19.000 0.021 0.000 1.011 8 A HN 0.935 nan 8.150 nan 0.000 0.494 9 Q N 2.173 121.973 119.800 0.002 0.000 2.293 9 Q HA 0.337 4.676 4.340 -0.000 0.000 0.263 9 Q C -0.981 175.017 176.000 -0.004 0.000 1.002 9 Q CA -0.000 55.802 55.803 -0.001 0.000 0.910 9 Q CB 0.169 28.903 28.738 -0.006 0.000 1.185 9 Q HN 0.652 nan 8.270 nan 0.000 0.401 10 I N 5.681 126.253 120.570 0.003 0.000 2.322 10 I HA -0.000 4.170 4.170 -0.000 0.000 0.292 10 I C 1.105 177.221 176.117 -0.001 0.000 1.060 10 I CA -0.346 60.956 61.300 0.003 0.000 1.309 10 I CB 1.022 39.029 38.000 0.012 0.000 1.415 10 I HN 0.641 nan 8.210 nan 0.000 0.492 11 V N 3.265 123.175 119.914 -0.008 0.000 3.471 11 V HA 0.525 4.645 4.120 -0.000 0.000 0.258 11 V C 0.713 176.810 176.094 0.005 0.000 1.192 11 V CA 0.440 62.737 62.300 -0.005 0.000 1.116 11 V CB -0.147 31.668 31.823 -0.013 0.000 0.792 11 V HN 0.699 nan 8.190 nan 0.000 0.459 12 A N -0.378 122.452 122.820 0.015 0.000 2.540 12 A HA 0.774 5.094 4.320 -0.000 0.000 0.297 12 A C -1.202 176.407 177.584 0.040 0.000 1.056 12 A CA -0.352 51.704 52.037 0.031 0.000 0.700 12 A CB 1.997 21.030 19.000 0.055 0.000 1.280 12 A HN 0.423 nan 8.150 nan 0.000 0.398 13 V N 1.756 121.680 119.914 0.016 0.000 2.656 13 V HA 0.847 4.967 4.120 -0.000 0.000 0.307 13 V C 0.208 176.293 176.094 -0.016 0.000 1.051 13 V CA -0.004 62.289 62.300 -0.011 0.000 0.893 13 V CB 1.986 33.764 31.823 -0.076 0.000 0.999 13 V HN 1.298 nan 8.190 nan 0.000 0.426 14 T N 0.937 115.501 114.554 0.018 0.000 2.901 14 T HA 0.976 5.326 4.350 -0.000 0.000 0.293 14 T C -0.524 174.095 174.700 -0.134 0.000 1.084 14 T CA -0.474 61.645 62.100 0.030 0.000 1.008 14 T CB 2.351 71.352 68.868 0.221 0.000 1.170 14 T HN 1.386 nan 8.240 nan 0.000 0.509 15 A N 0.522 123.108 122.820 -0.390 0.000 2.609 15 A HA 0.727 5.047 4.320 -0.000 0.000 0.291 15 A C 1.039 177.856 177.584 -1.279 0.000 1.096 15 A CA -0.182 51.277 52.037 -0.963 0.000 0.684 15 A CB 0.882 19.490 19.000 -0.652 0.000 1.282 15 A HN 1.428 nan 8.150 nan 0.000 0.412 16 S N -0.219 114.406 115.700 -1.792 0.000 2.399 16 S HA 0.373 4.843 4.470 -0.000 0.000 0.231 16 S C 1.022 175.435 174.600 -0.311 0.000 1.022 16 S CA 1.298 58.867 58.200 -1.052 0.000 0.983 16 S CB -0.272 62.374 63.200 -0.924 0.000 0.803 16 S HN 2.430 nan 8.310 nan 0.000 0.480 17 G N -0.480 108.260 108.800 -0.100 0.000 2.349 17 G HA2 0.531 4.490 3.960 -0.000 0.000 0.294 17 G HA3 0.531 4.490 3.960 -0.000 0.000 0.294 17 G C -1.661 173.473 174.900 0.390 0.000 1.380 17 G CA -0.540 44.626 45.100 0.110 0.000 0.811 17 G HN 0.821 nan 8.290 nan 0.000 0.519 18 Y N -1.835 118.529 120.300 0.105 0.000 2.702 18 Y HA 0.685 5.235 4.550 -0.000 0.000 0.336 18 Y C -1.432 174.530 175.900 0.103 0.000 1.203 18 Y CA -1.369 56.811 58.100 0.134 0.000 1.072 18 Y CB 1.523 40.126 38.460 0.237 0.000 1.327 18 Y HN 0.503 nan 8.280 nan 0.000 0.456 19 D N 1.635 122.131 120.400 0.159 0.000 2.383 19 D HA 0.130 4.770 4.640 -0.000 0.000 0.245 19 D C 0.899 177.194 176.300 -0.010 0.000 1.263 19 D CA 0.701 54.757 54.000 0.094 0.000 0.936 19 D CB 1.014 41.903 40.800 0.148 0.000 1.053 19 D HN 0.707 nan 8.370 nan 0.000 0.507 20 S N 2.518 118.079 115.700 -0.232 0.000 2.461 20 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 20 S C 1.427 175.992 174.600 -0.058 0.000 1.005 20 S CA 0.318 58.427 58.200 -0.152 0.000 0.942 20 S CB -0.016 62.980 63.200 -0.339 0.000 0.776 20 S HN 0.519 nan 8.310 nan 0.000 0.514 21 E N 1.191 121.343 120.200 -0.080 0.000 2.072 21 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 21 E C 1.593 178.118 176.600 -0.125 0.000 0.982 21 E CA 0.724 57.078 56.400 -0.076 0.000 0.803 21 E CB 0.027 29.692 29.700 -0.059 0.000 0.755 21 E HN 0.330 nan 8.360 nan 0.000 0.453 22 K N -0.469 119.799 120.400 -0.220 0.000 2.393 22 K HA 0.075 4.395 4.320 -0.000 0.000 0.193 22 K C 0.884 177.193 176.600 -0.485 0.000 1.026 22 K CA 0.642 56.678 56.287 -0.418 0.000 1.064 22 K CB 0.992 33.091 32.500 -0.668 0.000 0.833 22 K HN 0.250 nan 8.250 nan 0.000 0.521 23 G N 2.803 111.458 108.800 -0.242 0.000 2.246 23 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.273 23 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.273 23 G C -0.304 174.548 174.900 -0.079 0.000 1.055 23 G CA -0.018 45.032 45.100 -0.083 0.000 0.851 23 G HN 0.394 nan 8.290 nan 0.000 0.500 24 H N 0.040 119.158 119.070 0.080 0.000 2.970 24 H HA 0.328 4.884 4.556 -0.000 0.000 0.226 24 H C 1.308 176.740 175.328 0.174 0.000 1.909 24 H CA 0.425 56.493 56.048 0.034 0.000 1.388 24 H CB -0.516 29.180 29.762 -0.110 0.000 1.773 24 H HN 0.621 nan 8.280 nan 0.000 0.559 25 V N -0.123 119.914 119.914 0.205 0.000 3.003 25 V HA 0.146 4.266 4.120 -0.000 0.000 0.305 25 V C -1.606 174.577 176.094 0.148 0.000 1.078 25 V CA -1.708 60.606 62.300 0.024 0.000 1.083 25 V CB 1.225 32.941 31.823 -0.178 0.000 1.039 25 V HN 0.119 nan 8.190 nan 0.000 0.481 26 P HA -0.112 nan 4.420 nan 0.000 0.216 26 P C 1.593 178.836 177.300 -0.096 0.000 1.150 26 P CA 2.372 65.384 63.100 -0.147 0.000 0.837 26 P CB -0.013 31.502 31.700 -0.308 0.000 0.786 27 A N -0.599 122.177 122.820 -0.075 0.000 2.070 27 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 27 A C 1.969 179.553 177.584 -0.000 0.000 1.159 27 A CA 1.612 53.623 52.037 -0.042 0.000 0.656 27 A CB -1.705 17.269 19.000 -0.044 0.000 0.800 27 A HN 0.263 nan 8.150 nan 0.000 0.453 28 N N -0.619 118.103 118.700 0.037 0.000 2.443 28 N HA -0.063 4.677 4.740 -0.000 0.000 0.184 28 N C 1.447 177.001 175.510 0.072 0.000 1.037 28 N CA 0.784 53.873 53.050 0.065 0.000 0.896 28 N CB -0.218 38.331 38.487 0.102 0.000 0.959 28 N HN 0.584 nan 8.380 nan 0.000 0.442 29 I N 0.083 120.697 120.570 0.072 0.000 3.111 29 I HA -0.065 4.105 4.170 -0.000 0.000 0.272 29 I C 0.815 176.953 176.117 0.035 0.000 1.268 29 I CA 0.433 61.775 61.300 0.069 0.000 1.467 29 I CB 0.192 38.215 38.000 0.040 0.000 1.087 29 I HN 0.040 nan 8.210 nan 0.000 0.467 30 A N -0.127 122.705 122.820 0.020 0.000 2.568 30 A HA 0.156 4.476 4.320 -0.000 0.000 0.287 30 A C 0.535 178.128 177.584 0.015 0.000 0.967 30 A CA -0.124 51.922 52.037 0.015 0.000 1.004 30 A CB -0.275 18.728 19.000 0.005 0.000 1.233 30 A HN 0.423 nan 8.150 nan 0.000 0.513 31 D N -1.652 118.760 120.400 0.019 0.000 2.349 31 D HA 0.258 4.898 4.640 -0.000 0.000 0.214 31 D C 1.182 177.493 176.300 0.018 0.000 1.063 31 D CA 0.635 54.645 54.000 0.016 0.000 0.847 31 D CB -0.199 40.611 40.800 0.017 0.000 0.933 31 D HN 0.839 nan 8.370 nan 0.000 0.513 32 G N 0.500 109.312 108.800 0.021 0.000 2.148 32 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 32 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 32 G C -0.365 174.548 174.900 0.022 0.000 0.981 32 G CA 0.267 45.379 45.100 0.020 0.000 0.670 32 G HN 0.574 nan 8.290 nan 0.000 0.528 33 D N 0.146 120.562 120.400 0.026 0.000 2.462 33 D HA 0.465 5.105 4.640 -0.000 0.000 0.245 33 D C 1.646 177.967 176.300 0.035 0.000 1.122 33 D CA 0.021 54.038 54.000 0.028 0.000 0.864 33 D CB 1.373 42.188 40.800 0.026 0.000 1.098 33 D HN 0.517 nan 8.370 nan 0.000 0.541 34 V N 2.224 122.160 119.914 0.037 0.000 3.078 34 V HA -0.048 4.072 4.120 -0.000 0.000 0.265 34 V C 1.497 177.625 176.094 0.056 0.000 1.122 34 V CA 1.031 63.359 62.300 0.047 0.000 1.141 34 V CB -0.641 31.208 31.823 0.044 0.000 0.735 34 V HN 0.339 nan 8.190 nan 0.000 0.498 35 K N 1.702 122.131 120.400 0.048 0.000 2.418 35 K HA 0.100 4.420 4.320 -0.000 0.000 0.195 35 K C 0.959 177.586 176.600 0.044 0.000 1.035 35 K CA 0.877 57.195 56.287 0.053 0.000 1.003 35 K CB -0.009 32.516 32.500 0.043 0.000 0.793 35 K HN 0.765 nan 8.250 nan 0.000 0.494 36 T N 0.172 114.750 114.554 0.039 0.000 2.902 36 T HA 0.480 4.830 4.350 -0.000 0.000 0.283 36 T C -0.345 174.369 174.700 0.023 0.000 1.009 36 T CA -1.086 61.038 62.100 0.041 0.000 1.051 36 T CB 1.595 70.492 68.868 0.049 0.000 0.999 36 T HN 0.205 nan 8.240 nan 0.000 0.474 37 R N 1.131 121.628 120.500 -0.004 0.000 2.771 37 R HA 0.595 4.935 4.340 -0.000 0.000 0.274 37 R C -1.739 174.592 176.300 0.052 0.000 0.987 37 R CA -1.205 54.866 56.100 -0.050 0.000 0.908 37 R CB 1.174 31.287 30.300 -0.311 0.000 1.213 37 R HN 0.699 nan 8.270 nan 0.000 0.468 38 W N 2.317 123.576 121.300 -0.069 0.000 2.315 38 W HA 0.639 5.299 4.660 -0.000 0.000 0.316 38 W C -1.415 175.072 176.519 -0.054 0.000 1.211 38 W CA -0.152 57.181 57.345 -0.020 0.000 1.201 38 W CB 1.419 30.868 29.460 -0.018 0.000 1.184 38 W HN 0.842 nan 8.180 nan 0.000 0.544 39 A N 4.348 126.709 122.820 -0.766 0.000 2.455 39 A HA 0.936 5.256 4.320 -0.000 0.000 0.300 39 A C -1.579 175.642 177.584 -0.604 0.000 1.040 39 A CA -0.357 51.222 52.037 -0.763 0.000 0.697 39 A CB 1.144 19.848 19.000 -0.494 0.000 1.265 39 A HN 1.446 nan 8.150 nan 0.000 0.407 40 A N 0.864 123.372 122.820 -0.519 0.000 2.587 40 A HA 0.891 5.211 4.320 -0.000 0.000 0.293 40 A C -0.232 177.097 177.584 -0.425 0.000 1.087 40 A CA 0.107 51.958 52.037 -0.310 0.000 0.692 40 A CB 1.253 20.059 19.000 -0.323 0.000 1.291 40 A HN 2.124 nan 8.150 nan 0.000 0.407 41 S N 0.313 115.580 115.700 -0.723 0.000 2.549 41 S HA 0.881 5.351 4.470 -0.000 0.000 0.297 41 S C 0.538 174.860 174.600 -0.464 0.000 1.115 41 S CA 0.103 57.745 58.200 -0.929 0.000 1.059 41 S CB 1.115 63.431 63.200 -1.472 0.000 1.046 41 S HN 2.789 nan 8.310 nan 0.000 0.506 42 G N 1.544 110.133 108.800 -0.352 0.000 2.693 42 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.226 42 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.226 42 G C -0.834 174.001 174.900 -0.108 0.000 1.354 42 G CA -0.578 44.415 45.100 -0.180 0.000 0.873 42 G HN 0.947 nan 8.290 nan 0.000 0.562 43 E N 0.554 120.730 120.200 -0.041 0.000 2.299 43 E HA 0.466 4.816 4.350 -0.000 0.000 0.272 43 E C 0.165 176.732 176.600 -0.055 0.000 1.043 43 E CA 0.572 56.947 56.400 -0.042 0.000 0.895 43 E CB 0.675 30.412 29.700 0.062 0.000 1.011 43 E HN 0.511 nan 8.360 nan 0.000 0.432 44 S N 2.927 118.582 115.700 -0.075 0.000 2.740 44 S HA 0.656 5.126 4.470 -0.000 0.000 0.300 44 S C -1.243 173.408 174.600 0.085 0.000 1.147 44 S CA -1.011 57.181 58.200 -0.012 0.000 0.871 44 S CB 1.424 64.654 63.200 0.051 0.000 1.173 44 S HN 0.581 nan 8.310 nan 0.000 0.510 45 W N -0.430 120.918 121.300 0.079 0.000 3.213 45 W HA 0.792 5.452 4.660 -0.000 0.000 0.318 45 W C -2.231 174.169 176.519 -0.198 0.000 1.248 45 W CA -0.842 56.466 57.345 -0.062 0.000 1.187 45 W CB 0.692 30.049 29.460 -0.171 0.000 1.403 45 W HN 0.592 nan 8.180 nan 0.000 0.556 46 V N 2.190 122.046 119.914 -0.096 0.000 2.686 46 V HA 0.462 4.582 4.120 -0.000 0.000 0.306 46 V C -1.127 174.967 176.094 0.001 0.000 1.065 46 V CA -0.384 61.672 62.300 -0.406 0.000 0.894 46 V CB 1.999 33.114 31.823 -1.180 0.000 1.004 46 V HN 0.686 nan 8.190 nan 0.000 0.424 47 Q N 5.636 125.506 119.800 0.117 0.000 2.330 47 Q HA 0.635 4.975 4.340 -0.000 0.000 0.269 47 Q C -1.969 174.124 176.000 0.155 0.000 1.022 47 Q CA -0.724 55.192 55.803 0.188 0.000 0.796 47 Q CB 1.980 30.881 28.738 0.271 0.000 1.271 47 Q HN 0.823 nan 8.270 nan 0.000 0.450 48 L N 3.399 124.726 121.223 0.174 0.000 2.287 48 L HA 0.503 4.843 4.340 -0.000 0.000 0.287 48 L C -0.238 176.740 176.870 0.180 0.000 1.022 48 L CA -0.517 54.403 54.840 0.132 0.000 0.814 48 L CB 1.541 43.656 42.059 0.094 0.000 1.217 48 L HN 0.647 nan 8.230 nan 0.000 0.420 49 E N 4.298 124.568 120.200 0.117 0.000 2.156 49 E HA 0.488 4.837 4.350 -0.000 0.000 0.279 49 E C -0.967 175.582 176.600 -0.084 0.000 0.965 49 E CA -0.635 55.744 56.400 -0.034 0.000 0.789 49 E CB 1.231 30.942 29.700 0.019 0.000 1.098 49 E HN 0.506 nan 8.360 nan 0.000 0.397 50 L N 3.237 124.366 121.223 -0.156 0.000 2.454 50 L HA 0.155 4.495 4.340 -0.000 0.000 0.256 50 L C 1.664 178.466 176.870 -0.114 0.000 1.136 50 L CA -0.679 54.102 54.840 -0.098 0.000 0.804 50 L CB 0.564 42.579 42.059 -0.073 0.000 1.181 50 L HN 0.733 nan 8.230 nan 0.000 0.469 51 D N 0.402 120.762 120.400 -0.067 0.000 2.178 51 D HA -0.121 4.519 4.640 -0.000 0.000 0.202 51 D C 0.139 176.399 176.300 -0.067 0.000 0.974 51 D CA 1.160 55.127 54.000 -0.056 0.000 0.841 51 D CB 0.218 40.999 40.800 -0.032 0.000 0.953 51 D HN 0.650 nan 8.370 nan 0.000 0.478 52 K N -0.622 119.735 120.400 -0.071 0.000 2.548 52 K HA 0.362 4.682 4.320 -0.000 0.000 0.282 52 K C -1.085 175.474 176.600 -0.069 0.000 1.006 52 K CA -0.921 55.326 56.287 -0.067 0.000 0.892 52 K CB 1.363 33.840 32.500 -0.037 0.000 1.499 52 K HN -0.246 nan 8.250 nan 0.000 0.433 53 E N 1.931 122.097 120.200 -0.057 0.000 2.480 53 E HA -0.062 4.288 4.350 -0.000 0.000 0.258 53 E C -0.538 176.055 176.600 -0.013 0.000 0.984 53 E CA 0.538 56.920 56.400 -0.030 0.000 0.930 53 E CB 0.485 30.180 29.700 -0.009 0.000 0.936 53 E HN 0.506 nan 8.360 nan 0.000 0.466 54 Q N 0.477 120.276 119.800 -0.002 0.000 2.687 54 Q HA 0.403 4.743 4.340 -0.000 0.000 0.295 54 Q C -1.216 174.792 176.000 0.013 0.000 0.920 54 Q CA -1.004 54.801 55.803 0.003 0.000 0.766 54 Q CB 0.899 29.637 28.738 -0.001 0.000 1.467 54 Q HN 0.266 nan 8.270 nan 0.000 0.415 55 S N 1.137 116.844 115.700 0.011 0.000 2.528 55 S HA 0.392 4.862 4.470 -0.000 0.000 0.277 55 S C -0.107 174.510 174.600 0.027 0.000 1.297 55 S CA -0.331 57.876 58.200 0.013 0.000 1.052 55 S CB 0.113 63.316 63.200 0.005 0.000 0.917 55 S HN 0.349 nan 8.310 nan 0.000 0.492 56 I N 3.199 123.799 120.570 0.050 0.000 2.406 56 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 56 I C 0.990 177.198 176.117 0.151 0.000 0.999 56 I CA -0.438 60.934 61.300 0.119 0.000 1.124 56 I CB 1.373 39.473 38.000 0.166 0.000 1.289 56 I HN 0.894 nan 8.210 nan 0.000 0.441 57 E N 4.132 124.340 120.200 0.013 0.000 2.508 57 E HA 0.119 4.469 4.350 -0.000 0.000 0.217 57 E C -0.178 176.058 176.600 -0.606 0.000 0.896 57 E CA -0.203 56.047 56.400 -0.249 0.000 1.118 57 E CB 0.647 30.247 29.700 -0.166 0.000 1.133 57 E HN 0.704 nan 8.360 nan 0.000 0.526 58 N N 0.478 119.006 118.700 -0.286 0.000 2.823 58 N HA 0.403 5.143 4.740 -0.000 0.000 0.251 58 N C -1.728 173.861 175.510 0.132 0.000 1.392 58 N CA -0.787 52.108 53.050 -0.258 0.000 0.864 58 N CB 1.304 39.679 38.487 -0.187 0.000 1.481 58 N HN 0.057 nan 8.380 nan 0.000 0.508 59 I N 0.506 121.209 120.570 0.222 0.000 2.499 59 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 59 I C -1.157 175.045 176.117 0.142 0.000 1.048 59 I CA -1.087 60.344 61.300 0.218 0.000 1.062 59 I CB 1.932 40.108 38.000 0.293 0.000 1.238 59 I HN 0.563 nan 8.210 nan 0.000 0.426 60 L N 7.964 129.244 121.223 0.096 0.000 2.276 60 L HA 0.575 4.915 4.340 -0.000 0.000 0.286 60 L C -0.843 176.066 176.870 0.065 0.000 1.061 60 L CA 0.196 55.078 54.840 0.070 0.000 0.807 60 L CB 0.873 42.961 42.059 0.048 0.000 1.177 60 L HN 0.560 nan 8.230 nan 0.000 0.429 61 I N 5.487 126.091 120.570 0.056 0.000 2.465 61 I HA 0.470 4.640 4.170 -0.000 0.000 0.291 61 I C -1.196 174.932 176.117 0.019 0.000 1.014 61 I CA -0.689 60.622 61.300 0.019 0.000 1.093 61 I CB 1.782 39.760 38.000 -0.037 0.000 1.267 61 I HN 0.378 nan 8.210 nan 0.000 0.431 62 V N 9.149 129.075 119.914 0.020 0.000 2.266 62 V HA 0.356 4.476 4.120 -0.000 0.000 0.266 62 V C -2.219 173.900 176.094 0.042 0.000 1.036 62 V CA -1.353 60.966 62.300 0.032 0.000 0.828 62 V CB 0.631 32.478 31.823 0.040 0.000 1.081 62 V HN 0.598 nan 8.190 nan 0.000 0.449 63 P HA 0.177 nan 4.420 nan 0.000 0.274 63 P C -0.446 176.917 177.300 0.106 0.000 1.237 63 P CA -0.398 62.734 63.100 0.053 0.000 0.793 63 P CB 1.034 32.745 31.700 0.018 0.000 0.977 64 F N 3.094 123.019 119.950 -0.043 0.000 2.484 64 F HA 0.125 4.652 4.527 -0.000 0.000 0.360 64 F C 1.155 176.927 175.800 -0.046 0.000 1.101 64 F CA 0.072 58.037 58.000 -0.059 0.000 1.251 64 F CB -0.032 38.905 39.000 -0.105 0.000 1.132 64 F HN 0.419 nan 8.300 nan 0.000 0.570 65 K N 4.920 124.934 120.400 -0.644 0.000 3.278 65 K HA -0.160 4.160 4.320 -0.000 0.000 0.270 65 K C -2.108 174.350 176.600 -0.237 0.000 0.955 65 K CA 0.529 56.485 56.287 -0.551 0.000 0.723 65 K CB -1.027 30.998 32.500 -0.792 0.000 1.382 65 K HN 0.506 nan 8.250 nan 0.000 0.461 66 P HA -0.217 nan 4.420 nan 0.000 0.218 66 P C 1.283 178.555 177.300 -0.045 0.000 1.149 66 P CA 1.711 64.778 63.100 -0.055 0.000 0.817 66 P CB -0.058 31.626 31.700 -0.026 0.000 0.785 67 T N -3.541 110.975 114.554 -0.063 0.000 3.085 67 T HA 0.040 4.390 4.350 -0.000 0.000 0.263 67 T C 1.546 176.219 174.700 -0.045 0.000 1.127 67 T CA 0.666 62.739 62.100 -0.044 0.000 1.103 67 T CB -0.522 68.320 68.868 -0.043 0.000 0.921 67 T HN 0.218 nan 8.240 nan 0.000 0.510 68 E N 0.521 120.680 120.200 -0.068 0.000 2.340 68 E HA 0.204 4.554 4.350 -0.000 0.000 0.198 68 E C 0.351 176.932 176.600 -0.031 0.000 0.961 68 E CA 0.117 56.483 56.400 -0.057 0.000 0.905 68 E CB 0.509 30.155 29.700 -0.090 0.000 0.884 68 E HN 0.422 nan 8.360 nan 0.000 0.491 69 R N 1.020 121.504 120.500 -0.026 0.000 2.515 69 R HA 0.351 4.691 4.340 -0.000 0.000 0.291 69 R C -0.972 175.349 176.300 0.035 0.000 1.046 69 R CA -0.505 55.601 56.100 0.010 0.000 0.914 69 R CB 2.020 32.327 30.300 0.012 0.000 1.191 69 R HN -0.177 nan 8.270 nan 0.000 0.435 70 K N 2.915 123.351 120.400 0.061 0.000 2.240 70 K HA 0.260 4.580 4.320 -0.000 0.000 0.271 70 K C -0.582 176.096 176.600 0.130 0.000 1.018 70 K CA -0.878 55.464 56.287 0.091 0.000 0.874 70 K CB 1.567 34.119 32.500 0.087 0.000 1.098 70 K HN 0.208 nan 8.250 nan 0.000 0.458 71 L N 3.567 124.886 121.223 0.160 0.000 2.305 71 L HA 0.181 4.521 4.340 -0.000 0.000 0.281 71 L C -0.631 176.456 176.870 0.362 0.000 1.085 71 L CA 0.193 55.158 54.840 0.209 0.000 0.813 71 L CB 0.437 42.571 42.059 0.125 0.000 1.157 71 L HN 0.403 nan 8.230 nan 0.000 0.436 72 K N 6.739 127.362 120.400 0.372 0.000 2.183 72 K HA 0.607 4.927 4.320 -0.000 0.000 0.274 72 K C -1.107 175.903 176.600 0.684 0.000 1.009 72 K CA -0.216 56.334 56.287 0.438 0.000 0.888 72 K CB 0.997 33.695 32.500 0.330 0.000 1.078 72 K HN 0.597 nan 8.250 nan 0.000 0.459 73 F N -2.094 118.079 119.950 0.371 0.000 2.773 73 F HA 0.560 5.087 4.527 -0.000 0.000 0.314 73 F C -1.233 174.766 175.800 0.332 0.000 1.160 73 F CA -1.040 57.181 58.000 0.368 0.000 0.920 73 F CB 1.353 40.470 39.000 0.195 0.000 1.323 73 F HN 0.237 nan 8.300 nan 0.000 0.457 74 S N 1.242 117.122 115.700 0.300 0.000 2.568 74 S HA 0.806 5.276 4.470 -0.000 0.000 0.293 74 S C -1.082 173.545 174.600 0.044 0.000 1.089 74 S CA -0.750 57.475 58.200 0.042 0.000 0.945 74 S CB 1.930 65.262 63.200 0.219 0.000 1.077 74 S HN 0.589 nan 8.310 nan 0.000 0.485 75 I N 2.145 122.556 120.570 -0.264 0.000 2.498 75 I HA 0.549 4.719 4.170 -0.000 0.000 0.290 75 I C -1.446 174.392 176.117 -0.467 0.000 1.032 75 I CA -0.495 60.720 61.300 -0.142 0.000 1.073 75 I CB 1.397 39.379 38.000 -0.031 0.000 1.251 75 I HN 0.469 nan 8.210 nan 0.000 0.426 76 F N 4.825 124.826 119.950 0.085 0.000 2.577 76 F HA 0.607 5.134 4.527 -0.000 0.000 0.318 76 F C -0.419 175.609 175.800 0.381 0.000 1.065 76 F CA -0.811 57.287 58.000 0.165 0.000 0.929 76 F CB 1.840 40.868 39.000 0.046 0.000 1.237 76 F HN 0.356 nan 8.300 nan 0.000 0.468 77 Y N -0.655 119.937 120.300 0.487 0.000 2.576 77 Y HA 0.844 5.394 4.550 -0.000 0.000 0.346 77 Y C -0.691 175.380 175.900 0.286 0.000 1.018 77 Y CA -1.275 57.059 58.100 0.390 0.000 1.050 77 Y CB 2.010 40.562 38.460 0.153 0.000 1.280 77 Y HN 0.589 nan 8.280 nan 0.000 0.474 78 S N 0.652 116.450 115.700 0.162 0.000 2.552 78 S HA 0.350 4.820 4.470 -0.000 0.000 0.272 78 S C -0.971 173.647 174.600 0.030 0.000 1.150 78 S CA -0.776 57.284 58.200 -0.234 0.000 0.849 78 S CB 1.218 63.754 63.200 -1.106 0.000 1.113 78 S HN 0.811 nan 8.310 nan 0.000 0.458 79 N N 1.552 120.238 118.700 -0.024 0.000 2.388 79 N HA 0.059 4.799 4.740 -0.000 0.000 0.176 79 N C 0.628 176.204 175.510 0.110 0.000 1.062 79 N CA 1.074 54.165 53.050 0.068 0.000 0.895 79 N CB 0.038 38.541 38.487 0.027 0.000 1.018 79 N HN 0.809 nan 8.380 nan 0.000 0.456 80 D N -1.317 119.028 120.400 -0.093 0.000 2.417 80 D HA 0.160 4.800 4.640 -0.000 0.000 0.207 80 D C 1.203 177.236 176.300 -0.445 0.000 1.075 80 D CA 0.538 54.449 54.000 -0.149 0.000 0.851 80 D CB -0.170 40.522 40.800 -0.179 0.000 0.976 80 D HN 0.105 nan 8.370 nan 0.000 0.505 81 G N 0.736 108.995 108.800 -0.902 0.000 2.162 81 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.260 81 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.260 81 G C 0.971 175.439 174.900 -0.721 0.000 0.976 81 G CA 0.773 45.138 45.100 -1.226 0.000 0.655 81 G HN 0.489 nan 8.290 nan 0.000 0.533 82 K N -1.105 118.860 120.400 -0.725 0.000 2.504 82 K HA 0.138 4.458 4.320 -0.000 0.000 0.203 82 K C 0.187 176.494 176.600 -0.488 0.000 1.350 82 K CA -0.160 55.877 56.287 -0.417 0.000 0.953 82 K CB 0.559 32.900 32.500 -0.265 0.000 1.243 82 K HN 0.224 nan 8.250 nan 0.000 0.534 83 N N 0.474 118.754 118.700 -0.701 0.000 2.399 83 N HA 0.212 4.952 4.740 -0.000 0.000 0.280 83 N C -1.538 173.562 175.510 -0.684 0.000 1.008 83 N CA -0.276 52.484 53.050 -0.484 0.000 0.894 83 N CB 1.200 39.512 38.487 -0.292 0.000 1.273 83 N HN -0.001 nan 8.380 nan 0.000 0.486 84 W N 0.894 122.081 121.300 -0.189 0.000 2.666 84 W HA 0.435 5.095 4.660 -0.000 0.000 0.334 84 W C 0.206 176.636 176.519 -0.149 0.000 1.051 84 W CA -0.627 56.608 57.345 -0.185 0.000 1.224 84 W CB 1.499 30.807 29.460 -0.253 0.000 1.405 84 W HN 0.112 nan 8.180 nan 0.000 0.513 85 Q N 3.652 123.421 119.800 -0.052 0.000 2.365 85 Q HA 0.390 4.730 4.340 -0.000 0.000 0.269 85 Q C -2.360 173.661 176.000 0.035 0.000 1.061 85 Q CA -2.120 53.594 55.803 -0.148 0.000 0.816 85 Q CB 2.726 31.114 28.738 -0.582 0.000 1.325 85 Q HN 0.042 nan 8.270 nan 0.000 0.446 86 P HA 0.094 nan 4.420 nan 0.000 0.280 86 P C -0.045 177.251 177.300 -0.007 0.000 1.244 86 P CA -0.042 62.961 63.100 -0.161 0.000 0.784 86 P CB 1.183 32.774 31.700 -0.182 0.000 0.913 87 L N 1.660 122.817 121.223 -0.110 0.000 2.162 87 L HA 0.249 4.589 4.340 -0.000 0.000 0.205 87 L C 1.135 177.898 176.870 -0.178 0.000 1.086 87 L CA 1.008 55.752 54.840 -0.159 0.000 0.778 87 L CB -0.161 41.655 42.059 -0.406 0.000 0.928 87 L HN 0.490 nan 8.230 nan 0.000 0.446 88 A N -0.429 122.235 122.820 -0.259 0.000 2.594 88 A HA 0.566 4.886 4.320 -0.000 0.000 0.296 88 A C -1.326 176.072 177.584 -0.309 0.000 1.056 88 A CA -0.638 51.267 52.037 -0.221 0.000 0.693 88 A CB 1.171 20.075 19.000 -0.160 0.000 1.278 88 A HN 0.053 nan 8.150 nan 0.000 0.408 89 E N -0.053 120.014 120.200 -0.222 0.000 2.256 89 E HA 0.557 4.907 4.350 -0.000 0.000 0.267 89 E C 0.447 176.956 176.600 -0.152 0.000 0.892 89 E CA -0.465 55.831 56.400 -0.174 0.000 0.775 89 E CB 1.847 31.498 29.700 -0.082 0.000 1.207 89 E HN 2.057 nan 8.360 nan 0.000 0.420 90 G N 2.322 111.042 108.800 -0.133 0.000 2.273 90 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.280 90 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.280 90 G C 0.048 174.848 174.900 -0.167 0.000 1.047 90 G CA 0.145 45.153 45.100 -0.153 0.000 0.869 90 G HN 0.304 nan 8.290 nan 0.000 0.502 91 L N -0.772 120.272 121.223 -0.298 0.000 2.453 91 L HA 0.559 4.899 4.340 -0.000 0.000 0.261 91 L C 0.814 177.594 176.870 -0.150 0.000 1.179 91 L CA -0.228 54.411 54.840 -0.334 0.000 0.813 91 L CB 0.718 42.323 42.059 -0.755 0.000 1.110 91 L HN 0.250 nan 8.230 nan 0.000 0.466 92 E N -0.053 120.161 120.200 0.023 0.000 2.238 92 E HA 0.289 4.639 4.350 -0.000 0.000 0.267 92 E C -0.751 176.018 176.600 0.281 0.000 0.887 92 E CA -0.678 55.839 56.400 0.195 0.000 0.769 92 E CB 2.157 31.929 29.700 0.120 0.000 1.187 92 E HN 0.650 nan 8.360 nan 0.000 0.416 93 T N -0.527 114.244 114.554 0.362 0.000 2.856 93 T HA 0.120 4.470 4.350 -0.000 0.000 0.306 93 T C 0.563 175.350 174.700 0.144 0.000 1.062 93 T CA -0.690 61.560 62.100 0.251 0.000 1.083 93 T CB 1.405 70.370 68.868 0.161 0.000 0.984 93 T HN 0.256 nan 8.240 nan 0.000 0.542 94 S N 0.340 116.105 115.700 0.109 0.000 2.584 94 S HA 0.326 4.796 4.470 -0.000 0.000 0.273 94 S C 1.177 175.807 174.600 0.050 0.000 1.311 94 S CA -0.348 57.895 58.200 0.071 0.000 1.034 94 S CB 0.327 63.563 63.200 0.060 0.000 0.939 94 S HN 0.946 nan 8.310 nan 0.000 0.513 95 S N 3.242 118.963 115.700 0.036 0.000 2.572 95 S HA 0.315 4.785 4.470 -0.000 0.000 0.228 95 S C 1.416 176.022 174.600 0.009 0.000 0.963 95 S CA 0.047 58.257 58.200 0.017 0.000 0.939 95 S CB 0.122 63.330 63.200 0.014 0.000 0.804 95 S HN 0.786 nan 8.310 nan 0.000 0.480 96 A N 2.074 124.903 122.820 0.015 0.000 1.930 96 A HA 0.213 4.532 4.320 -0.000 0.000 0.217 96 A C 0.945 178.532 177.584 0.004 0.000 1.175 96 A CA 1.354 53.397 52.037 0.011 0.000 0.627 96 A CB -0.421 18.588 19.000 0.015 0.000 0.815 96 A HN 0.781 nan 8.150 nan 0.000 0.443 97 D N -3.980 116.423 120.400 0.004 0.000 2.768 97 D HA 0.325 4.965 4.640 -0.000 0.000 0.327 97 D C -0.484 175.813 176.300 -0.005 0.000 1.302 97 D CA -0.679 53.320 54.000 -0.002 0.000 0.897 97 D CB 0.250 41.052 40.800 0.002 0.000 1.420 97 D HN -0.099 nan 8.370 nan 0.000 0.494 98 K N -0.846 119.549 120.400 -0.008 0.000 2.437 98 K HA 0.272 4.592 4.320 -0.000 0.000 0.205 98 K C 0.366 176.967 176.600 0.000 0.000 1.026 98 K CA -0.269 56.011 56.287 -0.011 0.000 1.153 98 K CB 0.062 32.550 32.500 -0.020 0.000 0.863 98 K HN 0.212 nan 8.250 nan 0.000 0.502 99 N N 0.990 119.694 118.700 0.007 0.000 2.412 99 N HA 0.015 4.754 4.740 -0.000 0.000 0.184 99 N C 0.641 176.162 175.510 0.018 0.000 1.101 99 N CA 0.728 53.785 53.050 0.012 0.000 0.881 99 N CB 0.646 39.140 38.487 0.012 0.000 0.969 99 N HN 0.334 nan 8.380 nan 0.000 0.459 100 G N 0.716 109.529 108.800 0.022 0.000 2.828 100 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.463 100 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.463 100 G C -1.030 173.892 174.900 0.036 0.000 1.394 100 G CA -0.635 44.483 45.100 0.029 0.000 0.862 100 G HN 0.256 nan 8.290 nan 0.000 0.540 101 E N -0.599 119.629 120.200 0.048 0.000 2.340 101 E HA 0.508 4.858 4.350 -0.000 0.000 0.273 101 E C -0.510 176.129 176.600 0.066 0.000 0.891 101 E CA -0.930 55.506 56.400 0.060 0.000 0.757 101 E CB 2.430 32.181 29.700 0.086 0.000 1.231 101 E HN 0.544 nan 8.360 nan 0.000 0.439 102 K N 3.734 124.167 120.400 0.055 0.000 2.334 102 K HA 0.331 4.651 4.320 -0.000 0.000 0.265 102 K C -1.030 175.605 176.600 0.057 0.000 1.039 102 K CA -0.364 55.951 56.287 0.046 0.000 0.920 102 K CB 0.369 32.879 32.500 0.015 0.000 1.160 102 K HN 0.438 nan 8.250 nan 0.000 0.451 103 L N 4.189 125.475 121.223 0.105 0.000 2.292 103 L HA 0.369 4.709 4.340 -0.000 0.000 0.284 103 L C 0.479 177.384 176.870 0.060 0.000 1.065 103 L CA -0.575 54.359 54.840 0.157 0.000 0.806 103 L CB 1.303 43.538 42.059 0.293 0.000 1.175 103 L HN 0.739 nan 8.230 nan 0.000 0.431 104 T N -0.515 114.028 114.554 -0.018 0.000 2.916 104 T HA 0.885 5.235 4.350 -0.000 0.000 0.292 104 T C -0.663 173.935 174.700 -0.169 0.000 1.064 104 T CA -0.691 61.191 62.100 -0.364 0.000 1.011 104 T CB 2.185 70.905 68.868 -0.247 0.000 1.152 104 T HN 0.431 nan 8.240 nan 0.000 0.510 105 F N -2.891 117.054 119.950 -0.008 0.000 2.799 105 F HA 0.544 5.071 4.527 -0.000 0.000 0.316 105 F C -0.476 175.307 175.800 -0.029 0.000 1.155 105 F CA -1.426 56.563 58.000 -0.017 0.000 0.916 105 F CB 0.228 39.215 39.000 -0.022 0.000 1.294 105 F HN 0.594 nan 8.300 nan 0.000 0.447 106 T N 3.210 117.886 114.554 0.203 0.000 2.866 106 T HA 0.213 4.563 4.350 -0.000 0.000 0.293 106 T C -2.406 172.395 174.700 0.168 0.000 1.005 106 T CA -0.033 62.136 62.100 0.116 0.000 1.162 106 T CB -0.095 68.828 68.868 0.091 0.000 0.968 106 T HN 0.295 nan 8.240 nan 0.000 0.530 107 P HA 0.223 nan 4.420 nan 0.000 0.266 107 P C -0.533 176.779 177.300 0.020 0.000 1.195 107 P CA -0.351 62.791 63.100 0.069 0.000 0.768 107 P CB 0.466 32.168 31.700 0.004 0.000 0.838 108 V N -0.277 119.615 119.914 -0.036 0.000 3.074 108 V HA 0.697 4.817 4.120 -0.000 0.000 0.314 108 V C -0.450 175.583 176.094 -0.101 0.000 1.117 108 V CA -0.646 61.538 62.300 -0.193 0.000 1.014 108 V CB 2.015 33.389 31.823 -0.748 0.000 1.057 108 V HN 0.343 nan 8.190 nan 0.000 0.438 109 T N 2.270 116.795 114.554 -0.048 0.000 2.795 109 T HA 0.852 5.202 4.350 -0.000 0.000 0.282 109 T C -0.126 174.622 174.700 0.081 0.000 0.980 109 T CA 0.355 62.466 62.100 0.020 0.000 1.012 109 T CB 1.011 69.904 68.868 0.041 0.000 0.936 109 T HN 1.539 nan 8.240 nan 0.000 0.457 110 A N 2.585 125.452 122.820 0.079 0.000 2.594 110 A HA 0.652 4.972 4.320 -0.000 0.000 0.295 110 A C 0.462 178.079 177.584 0.055 0.000 1.071 110 A CA -0.749 51.373 52.037 0.142 0.000 0.685 110 A CB 1.592 20.728 19.000 0.227 0.000 1.285 110 A HN 0.758 nan 8.150 nan 0.000 0.405 111 K N -0.473 119.937 120.400 0.016 0.000 2.348 111 K HA 0.275 4.595 4.320 -0.000 0.000 0.194 111 K C -0.993 175.401 176.600 -0.344 0.000 1.052 111 K CA 0.691 56.853 56.287 -0.207 0.000 1.004 111 K CB 0.194 32.485 32.500 -0.349 0.000 0.873 111 K HN 0.665 nan 8.250 nan 0.000 0.523 112 Y N 0.505 120.869 120.300 0.106 0.000 2.442 112 Y HA 0.422 4.971 4.550 -0.000 0.000 0.344 112 Y C -0.386 175.711 175.900 0.328 0.000 0.976 112 Y CA -1.294 56.924 58.100 0.196 0.000 1.040 112 Y CB 1.658 40.243 38.460 0.208 0.000 1.228 112 Y HN -0.197 nan 8.280 nan 0.000 0.451 113 I N 3.111 123.954 120.570 0.455 0.000 2.436 113 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 113 I C -0.696 175.609 176.117 0.312 0.000 1.010 113 I CA -0.996 60.536 61.300 0.385 0.000 1.098 113 I CB 1.934 40.074 38.000 0.233 0.000 1.266 113 I HN 0.596 nan 8.210 nan 0.000 0.434 114 K N 6.035 126.568 120.400 0.222 0.000 2.345 114 K HA 0.620 4.940 4.320 -0.000 0.000 0.255 114 K C -1.744 174.916 176.600 0.100 0.000 0.934 114 K CA -0.643 55.632 56.287 -0.019 0.000 0.801 114 K CB 1.762 33.871 32.500 -0.652 0.000 1.137 114 K HN 0.336 nan 8.250 nan 0.000 0.424 115 L N 3.899 125.192 121.223 0.117 0.000 2.272 115 L HA 0.316 4.655 4.340 -0.000 0.000 0.289 115 L C -0.770 176.213 176.870 0.188 0.000 1.032 115 L CA -0.287 54.675 54.840 0.203 0.000 0.810 115 L CB 1.466 43.638 42.059 0.188 0.000 1.205 115 L HN 0.586 nan 8.230 nan 0.000 0.422 116 D N 1.590 122.119 120.400 0.216 0.000 2.232 116 D HA 0.490 5.130 4.640 -0.000 0.000 0.242 116 D C 0.154 176.341 176.300 -0.188 0.000 1.093 116 D CA -0.055 53.970 54.000 0.041 0.000 0.845 116 D CB 1.538 42.379 40.800 0.069 0.000 1.124 116 D HN 0.544 nan 8.370 nan 0.000 0.467 117 T N -1.257 113.098 114.554 -0.331 0.000 2.908 117 T HA 0.595 4.945 4.350 -0.000 0.000 0.290 117 T C -0.071 174.275 174.700 -0.589 0.000 1.034 117 T CA -0.773 61.176 62.100 -0.251 0.000 1.010 117 T CB 0.835 69.766 68.868 0.105 0.000 1.068 117 T HN 0.159 nan 8.240 nan 0.000 0.481 118 F N 0.762 120.813 119.950 0.169 0.000 2.775 118 F HA 0.597 5.124 4.527 -0.000 0.000 0.313 118 F C 1.546 177.390 175.800 0.073 0.000 1.121 118 F CA -0.050 58.013 58.000 0.105 0.000 1.206 118 F CB 0.330 39.391 39.000 0.101 0.000 1.052 118 F HN 1.307 nan 8.300 nan 0.000 0.524 119 G N 1.149 110.041 108.800 0.154 0.000 2.681 119 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.220 119 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.220 119 G C -0.121 174.874 174.900 0.158 0.000 1.353 119 G CA -0.421 44.750 45.100 0.119 0.000 0.872 119 G HN 0.512 nan 8.290 nan 0.000 0.557 120 T N -3.423 111.211 114.554 0.133 0.000 2.841 120 T HA 0.619 4.969 4.350 -0.000 0.000 0.276 120 T C 1.107 175.869 174.700 0.102 0.000 1.003 120 T CA 0.735 62.910 62.100 0.126 0.000 0.995 120 T CB 1.784 70.721 68.868 0.114 0.000 1.260 120 T HN 1.143 nan 8.240 nan 0.000 0.581 121 D N -0.256 120.195 120.400 0.086 0.000 2.371 121 D HA -0.025 4.615 4.640 -0.000 0.000 0.221 121 D C 1.510 177.843 176.300 0.056 0.000 0.986 121 D CA 0.284 54.322 54.000 0.064 0.000 0.899 121 D CB -0.369 40.463 40.800 0.054 0.000 0.902 121 D HN 0.293 nan 8.370 nan 0.000 0.530 122 V N -0.092 119.861 119.914 0.064 0.000 2.922 122 V HA 0.123 4.243 4.120 -0.000 0.000 0.242 122 V C 0.472 176.612 176.094 0.076 0.000 1.094 122 V CA 1.144 63.480 62.300 0.060 0.000 1.106 122 V CB -0.403 31.451 31.823 0.053 0.000 0.799 122 V HN 0.422 nan 8.190 nan 0.000 0.474 123 N N -0.916 117.845 118.700 0.101 0.000 3.308 123 N HA 0.113 4.853 4.740 -0.000 0.000 0.276 123 N C -0.443 175.130 175.510 0.106 0.000 1.533 123 N CA -0.121 52.999 53.050 0.118 0.000 0.878 123 N CB -0.032 38.563 38.487 0.179 0.000 1.566 123 N HN -0.065 nan 8.380 nan 0.000 0.546 124 N N -1.158 117.571 118.700 0.049 0.000 2.295 124 N HA 0.134 4.874 4.740 -0.000 0.000 0.221 124 N C -1.263 174.149 175.510 -0.164 0.000 1.129 124 N CA -0.409 52.607 53.050 -0.057 0.000 0.836 124 N CB -0.371 38.042 38.487 -0.124 0.000 1.040 124 N HN 0.526 nan 8.380 nan 0.000 0.494 125 W N 0.815 122.092 121.300 -0.039 0.000 2.316 125 W HA 0.470 5.130 4.660 -0.000 0.000 0.321 125 W C 0.017 176.474 176.519 -0.103 0.000 1.203 125 W CA -0.529 56.757 57.345 -0.098 0.000 1.214 125 W CB 1.187 30.584 29.460 -0.104 0.000 1.169 125 W HN -0.183 nan 8.180 nan 0.000 0.561 126 S N 2.285 118.006 115.700 0.036 0.000 2.433 126 S HA 0.789 5.259 4.470 -0.000 0.000 0.310 126 S C -0.497 173.975 174.600 -0.213 0.000 1.097 126 S CA -0.706 57.455 58.200 -0.065 0.000 1.103 126 S CB 0.995 64.121 63.200 -0.123 0.000 0.992 126 S HN 0.493 nan 8.310 nan 0.000 0.469 127 A N 3.936 126.701 122.820 -0.092 0.000 2.408 127 A HA 0.793 5.113 4.320 -0.000 0.000 0.295 127 A C -0.945 176.642 177.584 0.006 0.000 1.040 127 A CA -0.586 51.350 52.037 -0.168 0.000 0.707 127 A CB 0.688 19.555 19.000 -0.221 0.000 1.235 127 A HN 0.793 nan 8.150 nan 0.000 0.418 128 I N 2.823 123.422 120.570 0.047 0.000 2.478 128 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 128 I C 0.224 176.402 176.117 0.103 0.000 1.042 128 I CA -0.851 60.523 61.300 0.124 0.000 1.067 128 I CB 2.224 40.344 38.000 0.199 0.000 1.233 128 I HN 0.693 nan 8.210 nan 0.000 0.431 129 N N 3.046 121.801 118.700 0.092 0.000 2.171 129 N HA -0.038 4.702 4.740 -0.000 0.000 0.184 129 N C 0.218 175.770 175.510 0.071 0.000 1.021 129 N CA 1.064 54.160 53.050 0.076 0.000 0.854 129 N CB 0.118 38.663 38.487 0.097 0.000 0.994 129 N HN 0.587 nan 8.380 nan 0.000 0.426 130 E N -0.952 119.288 120.200 0.066 0.000 2.378 130 E HA 0.530 4.879 4.350 -0.000 0.000 0.283 130 E C -1.869 174.759 176.600 0.046 0.000 0.979 130 E CA -0.462 55.970 56.400 0.053 0.000 0.795 130 E CB 2.036 31.763 29.700 0.044 0.000 1.221 130 E HN 0.017 nan 8.360 nan 0.000 0.428 131 I N 2.082 122.676 120.570 0.041 0.000 2.647 131 I HA 0.920 5.090 4.170 -0.000 0.000 0.295 131 I C -1.478 174.664 176.117 0.042 0.000 1.078 131 I CA -0.582 60.742 61.300 0.040 0.000 1.048 131 I CB 1.575 39.596 38.000 0.036 0.000 1.239 131 I HN 0.647 nan 8.210 nan 0.000 0.421 132 A N 7.264 130.114 122.820 0.050 0.000 2.515 132 A HA 0.822 5.142 4.320 -0.000 0.000 0.296 132 A C -1.613 176.010 177.584 0.066 0.000 1.094 132 A CA -0.544 51.522 52.037 0.048 0.000 0.718 132 A CB 1.531 20.553 19.000 0.038 0.000 1.307 132 A HN 0.455 nan 8.150 nan 0.000 0.408 133 I N 1.747 122.355 120.570 0.063 0.000 2.433 133 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 133 I C -0.362 175.788 176.117 0.056 0.000 1.001 133 I CA -0.391 60.958 61.300 0.082 0.000 1.119 133 I CB 1.036 39.087 38.000 0.085 0.000 1.289 133 I HN 0.750 nan 8.210 nan 0.000 0.438 134 N N 2.190 120.921 118.700 0.052 0.000 2.708 134 N HA -0.187 4.553 4.740 -0.000 0.000 0.255 134 N C 0.053 175.568 175.510 0.008 0.000 1.046 134 N CA 0.620 53.679 53.050 0.016 0.000 0.715 134 N CB -0.921 37.575 38.487 0.014 0.000 0.895 134 N HN 0.713 nan 8.380 nan 0.000 0.545 135 S N -0.811 114.896 115.700 0.011 0.000 2.584 135 S HA 0.603 5.073 4.470 -0.000 0.000 0.273 135 S C 1.188 175.786 174.600 -0.003 0.000 1.311 135 S CA 0.142 58.347 58.200 0.009 0.000 1.034 135 S CB 1.103 64.314 63.200 0.018 0.000 0.939 135 S HN 0.421 nan 8.310 nan 0.000 0.513 136 A N 3.705 126.524 122.820 -0.001 0.000 2.337 136 A HA 0.595 4.915 4.320 -0.000 0.000 0.227 136 A C 0.984 178.567 177.584 -0.002 0.000 1.259 136 A CA 0.201 52.236 52.037 -0.005 0.000 0.870 136 A CB -0.926 18.072 19.000 -0.004 0.000 0.927 136 A HN 1.208 nan 8.150 nan 0.000 0.497 137 A N 0.136 122.958 122.820 0.003 0.000 2.587 137 A HA 0.402 4.722 4.320 -0.000 0.000 0.233 137 A C 0.896 178.481 177.584 0.002 0.000 1.049 137 A CA 0.513 52.553 52.037 0.006 0.000 0.754 137 A CB -0.065 18.942 19.000 0.011 0.000 0.977 137 A HN 1.423 nan 8.150 nan 0.000 0.509 138 A N 3.394 126.216 122.820 0.003 0.000 3.056 138 A HA 0.547 4.867 4.320 -0.000 0.000 0.274 138 A C -0.080 177.506 177.584 0.003 0.000 1.661 138 A CA -0.073 51.965 52.037 0.001 0.000 1.363 138 A CB -0.790 18.211 19.000 0.001 0.000 1.139 138 A HN 0.722 nan 8.150 nan 0.000 0.598 139 L N 1.976 123.201 121.223 0.003 0.000 2.388 139 L HA 0.505 4.844 4.340 -0.000 0.000 0.264 139 L C -2.227 174.646 176.870 0.004 0.000 0.998 139 L CA -2.242 52.602 54.840 0.007 0.000 0.817 139 L CB 2.708 44.775 42.059 0.013 0.000 1.338 139 L HN 0.311 nan 8.230 nan 0.000 0.414 140 P HA 0.088 nan 4.420 nan 0.000 0.271 140 P C -0.593 176.709 177.300 0.004 0.000 1.216 140 P CA -0.237 62.865 63.100 0.004 0.000 0.776 140 P CB 0.895 32.599 31.700 0.007 0.000 0.881 141 S N 2.245 117.942 115.700 -0.006 0.000 2.533 141 S HA 0.117 4.587 4.470 -0.000 0.000 0.282 141 S C 0.590 175.193 174.600 0.005 0.000 1.304 141 S CA -0.298 57.895 58.200 -0.011 0.000 1.063 141 S CB 0.087 63.269 63.200 -0.031 0.000 0.881 141 S HN 0.402 nan 8.310 nan 0.000 0.493 142 R N 2.451 122.963 120.500 0.021 0.000 2.272 142 R HA 0.480 4.820 4.340 -0.000 0.000 0.323 142 R C -0.433 175.895 176.300 0.047 0.000 1.002 142 R CA -0.509 55.614 56.100 0.039 0.000 0.900 142 R CB 0.362 30.699 30.300 0.062 0.000 1.151 142 R HN 0.690 nan 8.270 nan 0.000 0.507 143 A N 5.411 128.251 122.820 0.034 0.000 2.454 143 A HA 0.199 4.519 4.320 -0.000 0.000 0.260 143 A C 1.137 178.762 177.584 0.069 0.000 1.106 143 A CA -0.475 51.589 52.037 0.044 0.000 0.780 143 A CB -0.059 18.956 19.000 0.024 0.000 1.044 143 A HN 0.964 nan 8.150 nan 0.000 0.498 144 I N -0.852 119.786 120.570 0.113 0.000 3.854 144 I HA 0.402 4.572 4.170 -0.000 0.000 0.312 144 I C 0.516 176.663 176.117 0.051 0.000 1.273 144 I CA 0.232 61.583 61.300 0.084 0.000 1.298 144 I CB 0.029 38.090 38.000 0.102 0.000 1.071 144 I HN 0.554 nan 8.210 nan 0.000 0.428 145 K N 0.000 120.447 120.400 0.079 0.000 2.780 145 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 145 K CA 0.000 56.316 56.287 0.048 0.000 0.838 145 K CB 0.000 32.518 32.500 0.030 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543