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 1g43_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGTGVVSVQF NNGSSPASSN SIYARFKVTN TSGSPINLAD LKLRYYYTQD DATA SEQUENCE ADKPLTFWCD HAGYMSGSNY IDATSKVTGS FKAVSPAVTN ADHYLEVALN DATA SEQUENCE SDAGSLPAGG SIEIQTRFAR NDWSNFDQSN DWSYTAAGSY MDWQKISAFV DATA SEQUENCE GGTLAYGSTP 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 0.000 177.528 177.584 -0.094 0.000 1.274 1 A CA 0.000 51.988 52.037 -0.082 0.000 0.836 1 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 2 G N 0.195 108.927 108.800 -0.113 0.000 2.415 2 G HA2 0.421 4.380 3.960 -0.000 0.000 0.269 2 G HA3 0.421 4.380 3.960 -0.000 0.000 0.269 2 G C 1.020 175.884 174.900 -0.061 0.000 1.209 2 G CA 0.618 45.650 45.100 -0.113 0.000 0.835 2 G HN 0.738 nan 8.290 nan 0.000 0.534 3 T N -1.066 113.460 114.554 -0.047 0.000 3.035 3 T HA 0.180 4.530 4.350 -0.000 0.000 0.268 3 T C 1.974 176.673 174.700 -0.000 0.000 1.109 3 T CA 1.001 63.088 62.100 -0.021 0.000 1.119 3 T CB -0.093 68.765 68.868 -0.017 0.000 0.900 3 T HN 1.979 nan 8.240 nan 0.000 0.503 4 G N 0.429 109.241 108.800 0.020 0.000 2.160 4 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.251 4 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.251 4 G C 0.760 175.677 174.900 0.028 0.000 1.008 4 G CA 0.244 45.369 45.100 0.043 0.000 0.724 4 G HN 0.529 nan 8.290 nan 0.000 0.514 5 V N -0.723 119.201 119.914 0.018 0.000 2.809 5 V HA 0.196 4.316 4.120 -0.000 0.000 0.256 5 V C 1.575 177.670 176.094 0.001 0.000 1.080 5 V CA 1.978 64.281 62.300 0.006 0.000 1.102 5 V CB 0.237 32.061 31.823 0.001 0.000 0.705 5 V HN 1.286 nan 8.190 nan 0.000 0.475 6 V N -3.443 116.477 119.914 0.009 0.000 3.114 6 V HA 0.790 4.910 4.120 -0.000 0.000 0.308 6 V C -0.761 175.317 176.094 -0.028 0.000 1.168 6 V CA -0.554 61.735 62.300 -0.018 0.000 1.015 6 V CB 1.977 33.779 31.823 -0.036 0.000 1.050 6 V HN -0.044 nan 8.190 nan 0.000 0.433 7 S N 1.230 116.868 115.700 -0.103 0.000 2.537 7 S HA 0.909 5.379 4.470 -0.000 0.000 0.301 7 S C -0.974 173.372 174.600 -0.423 0.000 1.092 7 S CA -0.428 57.643 58.200 -0.214 0.000 1.048 7 S CB 1.638 64.782 63.200 -0.093 0.000 1.053 7 S HN 1.285 nan 8.310 nan 0.000 0.501 8 V N 4.115 123.474 119.914 -0.925 0.000 2.760 8 V HA 0.518 4.638 4.120 -0.000 0.000 0.309 8 V C -0.547 175.400 176.094 -0.245 0.000 1.077 8 V CA -0.739 61.217 62.300 -0.573 0.000 0.910 8 V CB 1.851 33.364 31.823 -0.516 0.000 1.008 8 V HN 0.920 nan 8.190 nan 0.000 0.424 9 Q N 2.394 122.219 119.800 0.043 0.000 2.297 9 Q HA 0.729 5.069 4.340 -0.000 0.000 0.268 9 Q C -1.614 174.694 176.000 0.515 0.000 1.045 9 Q CA -0.587 55.362 55.803 0.245 0.000 0.861 9 Q CB 3.199 32.016 28.738 0.131 0.000 1.344 9 Q HN 0.676 nan 8.270 nan 0.000 0.452 10 F N 1.598 121.798 119.950 0.416 0.000 2.613 10 F HA 0.617 5.144 4.527 -0.000 0.000 0.314 10 F C -1.458 174.422 175.800 0.133 0.000 1.075 10 F CA -0.456 57.736 58.000 0.319 0.000 0.945 10 F CB 1.925 41.136 39.000 0.351 0.000 1.310 10 F HN 0.760 nan 8.300 nan 0.000 0.467 11 N N 1.169 119.194 118.700 -1.126 0.000 2.935 11 N HA 0.285 5.025 4.740 -0.000 0.000 0.248 11 N C -2.300 172.531 175.510 -1.132 0.000 1.276 11 N CA -0.708 51.768 53.050 -0.957 0.000 0.906 11 N CB 1.205 39.201 38.487 -0.818 0.000 1.564 11 N HN 0.531 nan 8.380 nan 0.000 0.500 12 N N 0.343 118.635 118.700 -0.680 0.000 2.466 12 N HA 0.263 5.003 4.740 -0.000 0.000 0.272 12 N C 0.598 175.896 175.510 -0.354 0.000 1.455 12 N CA -0.007 52.794 53.050 -0.415 0.000 0.875 12 N CB 0.317 38.720 38.487 -0.140 0.000 1.372 12 N HN 1.133 nan 8.380 nan 0.000 0.492 13 G N 0.706 109.267 108.800 -0.399 0.000 2.341 13 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.292 13 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.292 13 G C 0.257 174.990 174.900 -0.279 0.000 1.021 13 G CA 0.687 45.570 45.100 -0.362 0.000 0.905 13 G HN 1.092 nan 8.290 nan 0.000 0.508 14 S N -1.654 113.915 115.700 -0.218 0.000 3.405 14 S HA -0.120 4.350 4.470 -0.000 0.000 0.373 14 S C 1.098 175.654 174.600 -0.073 0.000 0.939 14 S CA 1.465 59.586 58.200 -0.132 0.000 1.295 14 S CB -1.518 61.608 63.200 -0.124 0.000 0.919 14 S HN 2.430 nan 8.310 nan 0.000 0.535 15 S N 2.251 117.944 115.700 -0.012 0.000 2.576 15 S HA 0.587 5.057 4.470 -0.000 0.000 0.276 15 S C -2.152 172.528 174.600 0.134 0.000 1.339 15 S CA -1.175 57.052 58.200 0.046 0.000 1.039 15 S CB 0.623 63.908 63.200 0.143 0.000 0.902 15 S HN 0.444 nan 8.310 nan 0.000 0.516 16 P HA 0.310 nan 4.420 nan 0.000 0.271 16 P C 0.663 177.981 177.300 0.030 0.000 1.218 16 P CA -0.370 62.771 63.100 0.068 0.000 0.780 16 P CB 0.447 32.171 31.700 0.039 0.000 0.901 17 A N 2.159 124.994 122.820 0.024 0.000 1.948 17 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 17 A C 1.365 178.892 177.584 -0.094 0.000 1.177 17 A CA 1.805 53.781 52.037 -0.102 0.000 0.636 17 A CB -0.920 18.085 19.000 0.008 0.000 0.815 17 A HN 0.546 nan 8.150 nan 0.000 0.449 18 S N -0.602 115.092 115.700 -0.010 0.000 2.420 18 S HA 0.553 5.023 4.470 -0.000 0.000 0.313 18 S C -0.455 174.172 174.600 0.046 0.000 1.079 18 S CA 0.229 58.444 58.200 0.024 0.000 1.104 18 S CB 0.436 63.654 63.200 0.031 0.000 0.969 18 S HN 0.661 nan 8.310 nan 0.000 0.471 19 S N 3.259 119.009 115.700 0.083 0.000 2.537 19 S HA 0.409 4.879 4.470 -0.000 0.000 0.270 19 S C -0.025 174.691 174.600 0.193 0.000 1.142 19 S CA -0.757 57.514 58.200 0.119 0.000 0.870 19 S CB 0.930 64.194 63.200 0.107 0.000 1.112 19 S HN 0.851 nan 8.310 nan 0.000 0.466 20 N N 1.527 120.339 118.700 0.187 0.000 2.322 20 N HA 0.236 4.976 4.740 -0.000 0.000 0.194 20 N C -0.353 175.309 175.510 0.254 0.000 1.126 20 N CA -0.213 52.958 53.050 0.202 0.000 0.845 20 N CB 0.442 39.071 38.487 0.236 0.000 0.976 20 N HN 0.217 nan 8.380 nan 0.000 0.475 21 S N 0.040 115.848 115.700 0.180 0.000 2.541 21 S HA 0.541 5.011 4.470 -0.000 0.000 0.280 21 S C -0.855 173.564 174.600 -0.302 0.000 1.112 21 S CA -0.790 57.362 58.200 -0.081 0.000 0.925 21 S CB 1.522 64.608 63.200 -0.190 0.000 1.067 21 S HN 0.111 nan 8.310 nan 0.000 0.479 22 I N 3.219 123.347 120.570 -0.737 0.000 2.378 22 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 22 I C -1.293 174.401 176.117 -0.705 0.000 0.992 22 I CA -0.604 60.219 61.300 -0.795 0.000 1.154 22 I CB 1.105 38.218 38.000 -1.477 0.000 1.315 22 I HN 0.571 nan 8.210 nan 0.000 0.448 23 Y N 4.199 124.329 120.300 -0.284 0.000 2.387 23 Y HA 0.691 5.241 4.550 0.000 0.000 0.330 23 Y C 0.346 176.101 175.900 -0.242 0.000 1.133 23 Y CA -0.869 57.105 58.100 -0.209 0.000 1.152 23 Y CB 1.903 40.252 38.460 -0.184 0.000 1.215 23 Y HN 0.584 nan 8.280 nan 0.000 0.466 24 A N 3.428 126.204 122.820 -0.074 0.000 2.547 24 A HA 0.747 5.067 4.320 -0.000 0.000 0.279 24 A C -0.986 176.416 177.584 -0.304 0.000 1.088 24 A CA -0.870 51.063 52.037 -0.174 0.000 0.796 24 A CB 0.708 19.732 19.000 0.039 0.000 1.308 24 A HN 0.852 nan 8.150 nan 0.000 0.415 25 R N 1.145 121.274 120.500 -0.619 0.000 2.534 25 R HA 0.745 5.085 4.340 -0.000 0.000 0.301 25 R C -1.596 174.533 176.300 -0.285 0.000 0.961 25 R CA -0.317 55.606 56.100 -0.295 0.000 0.871 25 R CB 1.765 31.958 30.300 -0.178 0.000 1.170 25 R HN 0.548 nan 8.270 nan 0.000 0.446 26 F N 0.907 121.082 119.950 0.374 0.000 2.551 26 F HA 0.466 4.993 4.527 0.000 0.000 0.316 26 F C 0.171 176.057 175.800 0.143 0.000 1.089 26 F CA -0.961 57.249 58.000 0.349 0.000 0.915 26 F CB 1.917 41.099 39.000 0.302 0.000 1.186 26 F HN 0.122 nan 8.300 nan 0.000 0.456 27 K N 2.638 123.099 120.400 0.102 0.000 2.449 27 K HA 0.606 4.926 4.320 -0.000 0.000 0.257 27 K C -1.646 174.927 176.600 -0.045 0.000 0.989 27 K CA -0.395 55.791 56.287 -0.169 0.000 0.916 27 K CB 1.391 33.495 32.500 -0.661 0.000 1.136 27 K HN 0.552 nan 8.250 nan 0.000 0.439 28 V N 3.415 123.330 119.914 0.001 0.000 2.407 28 V HA 0.276 4.396 4.120 -0.000 0.000 0.278 28 V C -0.086 175.973 176.094 -0.059 0.000 1.037 28 V CA -0.421 61.858 62.300 -0.034 0.000 0.900 28 V CB 1.642 33.453 31.823 -0.021 0.000 0.983 28 V HN 0.712 nan 8.190 nan 0.000 0.459 29 T N 4.249 118.756 114.554 -0.077 0.000 2.779 29 T HA 0.250 4.600 4.350 -0.000 0.000 0.280 29 T C 0.057 174.724 174.700 -0.054 0.000 0.987 29 T CA -0.445 61.619 62.100 -0.060 0.000 0.966 29 T CB 0.820 69.656 68.868 -0.054 0.000 0.933 29 T HN 0.604 nan 8.240 nan 0.000 0.442 30 N N 2.617 121.288 118.700 -0.047 0.000 2.399 30 N HA 0.047 4.787 4.740 -0.000 0.000 0.259 30 N C 0.953 176.449 175.510 -0.025 0.000 1.160 30 N CA -0.068 52.957 53.050 -0.041 0.000 0.946 30 N CB 0.649 39.106 38.487 -0.049 0.000 1.156 30 N HN 0.733 nan 8.380 nan 0.000 0.489 31 T N -0.807 113.736 114.554 -0.018 0.000 3.129 31 T HA 0.143 4.493 4.350 -0.000 0.000 0.267 31 T C 0.820 175.519 174.700 -0.003 0.000 1.018 31 T CA -0.470 61.626 62.100 -0.007 0.000 0.903 31 T CB -0.329 68.538 68.868 -0.001 0.000 1.067 31 T HN 0.343 nan 8.240 nan 0.000 0.549 32 S N 0.257 115.953 115.700 -0.007 0.000 2.655 32 S HA 0.592 5.062 4.470 -0.000 0.000 0.265 32 S C 0.953 175.551 174.600 -0.005 0.000 1.240 32 S CA -0.246 57.951 58.200 -0.004 0.000 0.986 32 S CB 0.857 64.053 63.200 -0.007 0.000 0.985 32 S HN 0.409 nan 8.310 nan 0.000 0.562 33 G N 0.419 109.218 108.800 -0.003 0.000 4.178 33 G HA2 0.492 4.452 3.960 -0.000 0.000 0.287 33 G HA3 0.492 4.452 3.960 -0.000 0.000 0.287 33 G C -0.215 174.683 174.900 -0.003 0.000 1.293 33 G CA 0.030 45.129 45.100 -0.002 0.000 1.393 33 G HN 1.415 nan 8.290 nan 0.000 0.623 34 S N -1.410 114.286 115.700 -0.006 0.000 2.680 34 S HA 0.475 4.945 4.470 -0.000 0.000 0.284 34 S C -3.463 171.129 174.600 -0.014 0.000 1.055 34 S CA -1.066 57.130 58.200 -0.007 0.000 0.849 34 S CB 1.633 64.830 63.200 -0.005 0.000 1.068 34 S HN -0.043 nan 8.310 nan 0.000 0.453 35 P HA 0.320 nan 4.420 nan 0.000 0.267 35 P C -0.805 176.475 177.300 -0.032 0.000 1.195 35 P CA 0.076 63.161 63.100 -0.025 0.000 0.773 35 P CB 0.237 31.927 31.700 -0.016 0.000 0.837 36 I N 1.475 122.014 120.570 -0.053 0.000 2.533 36 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 36 I C 0.314 176.389 176.117 -0.069 0.000 1.056 36 I CA -0.679 60.589 61.300 -0.054 0.000 1.057 36 I CB 1.953 39.919 38.000 -0.058 0.000 1.240 36 I HN 0.286 nan 8.210 nan 0.000 0.423 37 N N 6.294 124.965 118.700 -0.048 0.000 2.399 37 N HA 0.173 4.913 4.740 -0.000 0.000 0.259 37 N C 1.089 176.566 175.510 -0.055 0.000 1.160 37 N CA -0.328 52.694 53.050 -0.045 0.000 0.946 37 N CB 0.730 39.201 38.487 -0.025 0.000 1.156 37 N HN 0.623 nan 8.380 nan 0.000 0.489 38 L N 3.172 124.346 121.223 -0.082 0.000 2.270 38 L HA -0.274 4.066 4.340 -0.000 0.000 0.217 38 L C 2.438 179.282 176.870 -0.043 0.000 1.107 38 L CA 1.127 55.918 54.840 -0.082 0.000 0.772 38 L CB -0.522 41.478 42.059 -0.099 0.000 0.902 38 L HN 0.652 nan 8.230 nan 0.000 0.439 39 A N -0.394 122.408 122.820 -0.030 0.000 1.972 39 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 39 A C 1.836 179.407 177.584 -0.023 0.000 1.169 39 A CA 1.827 53.850 52.037 -0.023 0.000 0.635 39 A CB -0.319 18.671 19.000 -0.018 0.000 0.810 39 A HN 0.397 nan 8.150 nan 0.000 0.446 40 D N -1.180 119.208 120.400 -0.020 0.000 2.349 40 D HA 0.087 4.727 4.640 -0.000 0.000 0.215 40 D C 0.073 176.376 176.300 0.005 0.000 1.016 40 D CA 0.121 54.116 54.000 -0.008 0.000 0.870 40 D CB 0.091 40.888 40.800 -0.005 0.000 0.917 40 D HN 0.352 nan 8.370 nan 0.000 0.524 41 L N 1.784 123.002 121.223 -0.009 0.000 2.260 41 L HA 0.213 4.553 4.340 -0.000 0.000 0.289 41 L C -0.372 176.501 176.870 0.004 0.000 1.057 41 L CA -0.070 54.770 54.840 0.000 0.000 0.811 41 L CB 0.526 42.566 42.059 -0.031 0.000 1.184 41 L HN -0.388 nan 8.230 nan 0.000 0.429 42 K N 5.768 126.200 120.400 0.054 0.000 2.259 42 K HA 0.650 4.970 4.320 -0.000 0.000 0.249 42 K C -1.190 175.461 176.600 0.085 0.000 0.942 42 K CA -0.523 55.792 56.287 0.047 0.000 0.816 42 K CB 2.216 34.741 32.500 0.042 0.000 1.155 42 K HN 0.572 nan 8.250 nan 0.000 0.428 43 L N 1.955 123.181 121.223 0.005 0.000 2.401 43 L HA 0.557 4.897 4.340 -0.000 0.000 0.266 43 L C -0.240 176.680 176.870 0.082 0.000 0.991 43 L CA -0.772 54.034 54.840 -0.057 0.000 0.818 43 L CB 2.264 44.029 42.059 -0.490 0.000 1.321 43 L HN 0.338 nan 8.230 nan 0.000 0.413 44 R N 1.696 122.333 120.500 0.228 0.000 2.686 44 R HA 0.492 4.832 4.340 -0.000 0.000 0.286 44 R C -1.807 174.776 176.300 0.472 0.000 0.969 44 R CA -0.895 55.372 56.100 0.279 0.000 0.898 44 R CB 2.800 33.191 30.300 0.151 0.000 1.183 44 R HN 0.451 nan 8.270 nan 0.000 0.456 45 Y N 2.398 122.903 120.300 0.341 0.000 2.327 45 Y HA 0.339 4.889 4.550 -0.000 0.000 0.325 45 Y C -1.502 174.709 175.900 0.519 0.000 0.999 45 Y CA -0.855 57.571 58.100 0.543 0.000 1.195 45 Y CB 0.922 39.771 38.460 0.648 0.000 1.132 45 Y HN 0.493 nan 8.280 nan 0.000 0.455 46 Y N 6.646 127.097 120.300 0.252 0.000 2.304 46 Y HA 0.407 4.957 4.550 -0.000 0.000 0.328 46 Y C -0.488 175.672 175.900 0.432 0.000 1.123 46 Y CA -0.157 58.151 58.100 0.348 0.000 1.218 46 Y CB 0.592 39.148 38.460 0.160 0.000 1.207 46 Y HN 0.586 nan 8.280 nan 0.000 0.495 47 Y N -1.700 118.862 120.300 0.437 0.000 2.705 47 Y HA 0.712 5.262 4.550 -0.000 0.000 0.332 47 Y C -0.988 175.130 175.900 0.364 0.000 1.221 47 Y CA -2.046 56.296 58.100 0.404 0.000 1.059 47 Y CB 0.559 39.297 38.460 0.465 0.000 1.298 47 Y HN 0.443 nan 8.280 nan 0.000 0.459 48 T N -1.119 113.667 114.554 0.387 0.000 2.758 48 T HA 0.240 4.590 4.350 -0.000 0.000 0.285 48 T C 0.499 175.429 174.700 0.383 0.000 0.981 48 T CA -0.629 61.629 62.100 0.262 0.000 0.965 48 T CB 1.799 70.811 68.868 0.239 0.000 0.927 48 T HN 0.919 nan 8.240 nan 0.000 0.448 49 Q N 1.526 121.494 119.800 0.280 0.000 2.135 49 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 49 Q C 0.584 176.774 176.000 0.317 0.000 0.981 49 Q CA 2.164 58.163 55.803 0.326 0.000 0.856 49 Q CB -0.110 28.671 28.738 0.070 0.000 0.902 49 Q HN 0.903 nan 8.270 nan 0.000 0.425 50 D N -1.826 118.712 120.400 0.230 0.000 2.845 50 D HA -0.258 4.382 4.640 -0.000 0.000 0.167 50 D C -0.243 176.115 176.300 0.096 0.000 1.672 50 D CA 1.778 55.877 54.000 0.166 0.000 1.924 50 D CB -1.095 39.821 40.800 0.193 0.000 1.372 50 D HN 0.446 nan 8.370 nan 0.000 0.423 51 A N -0.333 122.533 122.820 0.076 0.000 2.572 51 A HA 0.495 4.815 4.320 -0.000 0.000 0.295 51 A C -1.523 176.060 177.584 -0.002 0.000 1.072 51 A CA -0.371 51.676 52.037 0.017 0.000 0.691 51 A CB 2.083 21.064 19.000 -0.031 0.000 1.291 51 A HN -0.064 nan 8.150 nan 0.000 0.404 52 D N 1.512 121.902 120.400 -0.016 0.000 2.522 52 D HA 0.354 4.994 4.640 -0.000 0.000 0.218 52 D C -0.341 175.925 176.300 -0.056 0.000 1.149 52 D CA 0.476 54.453 54.000 -0.038 0.000 0.981 52 D CB -0.194 40.597 40.800 -0.014 0.000 1.041 52 D HN 0.407 nan 8.370 nan 0.000 0.518 53 K N 2.308 122.660 120.400 -0.079 0.000 2.385 53 K HA 0.515 4.835 4.320 -0.000 0.000 0.248 53 K C -2.513 174.020 176.600 -0.112 0.000 0.955 53 K CA -1.990 54.241 56.287 -0.094 0.000 0.816 53 K CB 1.706 34.132 32.500 -0.123 0.000 1.250 53 K HN 0.068 nan 8.250 nan 0.000 0.434 54 P HA 0.069 nan 4.420 nan 0.000 0.265 54 P C -0.912 176.299 177.300 -0.149 0.000 1.193 54 P CA 0.128 63.163 63.100 -0.109 0.000 0.765 54 P CB 0.429 32.078 31.700 -0.085 0.000 0.823 55 L N 2.107 123.223 121.223 -0.179 0.000 2.330 55 L HA 0.571 4.911 4.340 -0.000 0.000 0.271 55 L C 0.353 177.137 176.870 -0.145 0.000 1.013 55 L CA -0.533 54.178 54.840 -0.214 0.000 0.816 55 L CB 1.982 43.720 42.059 -0.536 0.000 1.287 55 L HN 0.238 nan 8.230 nan 0.000 0.435 56 T N 1.324 115.778 114.554 -0.166 0.000 2.824 56 T HA 0.428 4.778 4.350 -0.000 0.000 0.282 56 T C -0.944 173.597 174.700 -0.265 0.000 0.993 56 T CA -0.289 61.604 62.100 -0.346 0.000 0.967 56 T CB 1.225 69.653 68.868 -0.734 0.000 0.960 56 T HN 0.259 nan 8.240 nan 0.000 0.441 57 F N 3.149 122.922 119.950 -0.296 0.000 2.422 57 F HA 0.711 5.238 4.527 -0.000 0.000 0.333 57 F C -1.259 174.365 175.800 -0.292 0.000 1.095 57 F CA -0.778 57.173 58.000 -0.081 0.000 1.038 57 F CB 0.940 39.924 39.000 -0.026 0.000 1.156 57 F HN 0.453 nan 8.300 nan 0.000 0.483 58 W N 5.694 126.575 121.300 -0.699 0.000 2.998 58 W HA 0.384 5.044 4.660 0.000 0.000 0.335 58 W C -1.351 174.730 176.519 -0.729 0.000 1.110 58 W CA -1.195 55.867 57.345 -0.472 0.000 1.230 58 W CB 1.434 30.775 29.460 -0.197 0.000 1.405 58 W HN 0.582 nan 8.180 nan 0.000 0.493 59 C N 4.436 123.688 119.300 -0.080 0.000 2.271 59 C HA 0.271 4.731 4.460 -0.000 0.000 0.323 59 C C 1.181 176.241 174.990 0.116 0.000 1.245 59 C CA -0.283 58.745 59.018 0.017 0.000 1.548 59 C CB -0.575 27.267 27.740 0.170 0.000 2.214 59 C HN 0.623 nan 8.230 nan 0.000 0.477 60 D N 1.660 122.129 120.400 0.116 0.000 2.234 60 D HA 0.055 4.695 4.640 -0.000 0.000 0.205 60 D C 0.282 176.715 176.300 0.221 0.000 0.962 60 D CA 1.498 55.582 54.000 0.139 0.000 0.855 60 D CB 0.065 40.931 40.800 0.109 0.000 0.951 60 D HN 0.860 nan 8.370 nan 0.000 0.500 61 H N -1.131 118.011 119.070 0.119 0.000 3.139 61 H HA 0.497 5.053 4.556 0.000 0.000 0.325 61 H C -2.006 173.422 175.328 0.167 0.000 1.146 61 H CA -0.581 55.548 56.048 0.135 0.000 1.351 61 H CB 0.903 30.740 29.762 0.124 0.000 2.005 61 H HN -0.076 nan 8.280 nan 0.000 0.517 62 A N 3.185 125.611 122.820 -0.656 0.000 2.488 62 A HA 0.804 5.124 4.320 -0.000 0.000 0.295 62 A C -0.720 176.619 177.584 -0.409 0.000 1.045 62 A CA -0.037 51.791 52.037 -0.349 0.000 0.703 62 A CB 1.467 20.442 19.000 -0.043 0.000 1.271 62 A HN 1.319 nan 8.150 nan 0.000 0.400 63 G N 0.111 108.825 108.800 -0.143 0.000 2.576 63 G HA2 0.795 4.755 3.960 -0.000 0.000 0.290 63 G HA3 0.795 4.755 3.960 -0.000 0.000 0.290 63 G C -1.389 173.547 174.900 0.061 0.000 1.442 63 G CA 0.145 45.169 45.100 -0.127 0.000 0.792 63 G HN 2.151 nan 8.290 nan 0.000 0.491 64 Y N -1.753 118.328 120.300 -0.364 0.000 2.702 64 Y HA 0.756 5.306 4.550 -0.000 0.000 0.336 64 Y C -1.099 174.681 175.900 -0.199 0.000 1.203 64 Y CA -1.831 56.182 58.100 -0.146 0.000 1.072 64 Y CB 1.157 39.572 38.460 -0.075 0.000 1.327 64 Y HN 0.527 nan 8.280 nan 0.000 0.456 65 M N 2.647 122.351 119.600 0.174 0.000 2.144 65 M HA 0.358 4.838 4.480 -0.000 0.000 0.356 65 M C -0.579 175.831 176.300 0.182 0.000 1.217 65 M CA -0.078 55.298 55.300 0.128 0.000 1.087 65 M CB 1.343 34.049 32.600 0.177 0.000 1.609 65 M HN 0.758 nan 8.290 nan 0.000 0.467 66 S N 2.382 118.125 115.700 0.073 0.000 2.667 66 S HA 0.636 5.106 4.470 -0.000 0.000 0.304 66 S C 0.589 175.227 174.600 0.063 0.000 1.135 66 S CA 0.499 58.764 58.200 0.110 0.000 1.125 66 S CB 0.351 63.595 63.200 0.073 0.000 0.996 66 S HN 1.078 nan 8.310 nan 0.000 0.474 67 G N 3.836 112.676 108.800 0.067 0.000 2.565 67 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.295 67 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.295 67 G C 0.761 175.692 174.900 0.051 0.000 1.165 67 G CA 0.672 45.801 45.100 0.049 0.000 0.977 67 G HN 1.677 nan 8.290 nan 0.000 0.546 68 S N 0.814 116.539 115.700 0.043 0.000 2.602 68 S HA 0.365 4.835 4.470 -0.000 0.000 0.240 68 S C 0.207 174.837 174.600 0.050 0.000 0.992 68 S CA 0.328 58.556 58.200 0.047 0.000 0.971 68 S CB -0.014 63.208 63.200 0.036 0.000 0.855 68 S HN 0.689 nan 8.310 nan 0.000 0.481 69 N N 1.872 120.597 118.700 0.041 0.000 2.408 69 N HA 0.230 4.970 4.740 -0.000 0.000 0.280 69 N C -1.621 173.906 175.510 0.029 0.000 1.002 69 N CA -0.381 52.689 53.050 0.033 0.000 0.907 69 N CB 1.259 39.743 38.487 -0.004 0.000 1.161 69 N HN 0.365 nan 8.380 nan 0.000 0.488 70 Y N 2.507 122.777 120.300 -0.051 0.000 2.336 70 Y HA 0.362 4.912 4.550 0.000 0.000 0.335 70 Y C -0.206 175.609 175.900 -0.142 0.000 1.046 70 Y CA -0.343 57.710 58.100 -0.078 0.000 1.198 70 Y CB 0.456 38.898 38.460 -0.030 0.000 1.182 70 Y HN 0.415 nan 8.280 nan 0.000 0.502 71 I N 6.548 126.529 120.570 -0.981 0.000 2.339 71 I HA 0.146 4.316 4.170 -0.000 0.000 0.290 71 I C -0.526 175.035 176.117 -0.926 0.000 0.994 71 I CA -0.643 60.145 61.300 -0.853 0.000 1.191 71 I CB 1.127 38.514 38.000 -1.021 0.000 1.343 71 I HN 0.565 nan 8.210 nan 0.000 0.458 72 D N 6.413 126.547 120.400 -0.443 0.000 2.396 72 D HA 0.307 4.947 4.640 -0.000 0.000 0.225 72 D C 0.363 176.568 176.300 -0.159 0.000 1.121 72 D CA -0.188 53.681 54.000 -0.219 0.000 0.853 72 D CB 1.780 42.596 40.800 0.026 0.000 1.043 72 D HN 0.663 nan 8.370 nan 0.000 0.500 73 A N 3.240 125.971 122.820 -0.148 0.000 2.379 73 A HA 0.082 4.402 4.320 -0.000 0.000 0.236 73 A C 1.862 179.442 177.584 -0.006 0.000 1.272 73 A CA -0.076 51.939 52.037 -0.037 0.000 0.886 73 A CB -0.021 19.018 19.000 0.065 0.000 0.962 73 A HN 0.574 nan 8.150 nan 0.000 0.504 74 T N 1.212 115.744 114.554 -0.036 0.000 2.620 74 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 74 T C 2.228 176.968 174.700 0.067 0.000 1.044 74 T CA 2.445 64.552 62.100 0.011 0.000 1.161 74 T CB -0.382 68.507 68.868 0.034 0.000 0.862 74 T HN 0.844 nan 8.240 nan 0.000 0.438 75 S N 0.367 116.103 115.700 0.060 0.000 2.555 75 S HA 0.068 4.538 4.470 -0.000 0.000 0.230 75 S C 1.578 176.217 174.600 0.066 0.000 0.978 75 S CA 0.581 58.823 58.200 0.071 0.000 0.934 75 S CB -0.160 63.074 63.200 0.057 0.000 0.766 75 S HN 0.304 nan 8.310 nan 0.000 0.533 76 K N 0.926 121.360 120.400 0.057 0.000 2.404 76 K HA 0.345 4.665 4.320 -0.000 0.000 0.194 76 K C -0.393 176.242 176.600 0.059 0.000 1.023 76 K CA -0.048 56.269 56.287 0.050 0.000 1.094 76 K CB 0.566 33.093 32.500 0.044 0.000 0.841 76 K HN 0.261 nan 8.250 nan 0.000 0.523 77 V N 1.511 121.482 119.914 0.096 0.000 2.481 77 V HA 0.315 4.435 4.120 -0.000 0.000 0.286 77 V C 0.228 176.399 176.094 0.128 0.000 1.042 77 V CA -0.690 61.684 62.300 0.124 0.000 0.928 77 V CB 1.409 33.354 31.823 0.203 0.000 0.986 77 V HN 0.310 nan 8.190 nan 0.000 0.462 78 T N 1.119 115.666 114.554 -0.012 0.000 2.916 78 T HA 0.834 5.184 4.350 -0.000 0.000 0.292 78 T C -0.210 174.100 174.700 -0.649 0.000 1.055 78 T CA -0.490 61.490 62.100 -0.200 0.000 1.009 78 T CB 2.017 70.775 68.868 -0.183 0.000 1.118 78 T HN 0.989 nan 8.240 nan 0.000 0.497 79 G N 0.333 108.369 108.800 -1.273 0.000 2.542 79 G HA2 0.618 4.578 3.960 -0.000 0.000 0.311 79 G HA3 0.618 4.578 3.960 -0.000 0.000 0.311 79 G C -1.188 173.026 174.900 -1.145 0.000 1.298 79 G CA -0.776 43.231 45.100 -1.822 0.000 0.973 79 G HN 0.828 nan 8.290 nan 0.000 0.487 80 S N -0.485 114.590 115.700 -1.041 0.000 2.549 80 S HA 0.698 5.168 4.470 -0.000 0.000 0.280 80 S C -1.577 172.443 174.600 -0.966 0.000 1.109 80 S CA -0.404 57.320 58.200 -0.794 0.000 0.905 80 S CB 1.334 64.255 63.200 -0.466 0.000 1.081 80 S HN 0.412 nan 8.310 nan 0.000 0.477 81 F N 2.165 121.943 119.950 -0.288 0.000 2.427 81 F HA 0.526 5.053 4.527 -0.000 0.000 0.348 81 F C 0.384 176.025 175.800 -0.264 0.000 1.125 81 F CA -0.645 57.202 58.000 -0.256 0.000 0.989 81 F CB 1.287 40.187 39.000 -0.167 0.000 1.165 81 F HN 0.240 nan 8.300 nan 0.000 0.442 82 K N 1.774 121.989 120.400 -0.309 0.000 2.395 82 K HA 0.883 5.203 4.320 -0.000 0.000 0.247 82 K C -0.660 175.802 176.600 -0.229 0.000 0.973 82 K CA -1.258 54.828 56.287 -0.336 0.000 0.828 82 K CB 2.468 34.611 32.500 -0.596 0.000 1.272 82 K HN 0.577 nan 8.250 nan 0.000 0.439 83 A N 1.076 123.827 122.820 -0.116 0.000 2.332 83 A HA 0.404 4.724 4.320 -0.000 0.000 0.258 83 A C -0.290 177.229 177.584 -0.107 0.000 1.087 83 A CA -0.501 51.366 52.037 -0.284 0.000 0.802 83 A CB 0.448 19.295 19.000 -0.254 0.000 1.042 83 A HN 0.382 nan 8.150 nan 0.000 0.489 84 V N 1.841 121.664 119.914 -0.151 0.000 2.311 84 V HA 0.429 4.549 4.120 -0.000 0.000 0.275 84 V C 0.308 176.359 176.094 -0.071 0.000 1.022 84 V CA -0.151 62.153 62.300 0.008 0.000 0.830 84 V CB 0.768 32.617 31.823 0.044 0.000 1.012 84 V HN 0.783 nan 8.190 nan 0.000 0.452 85 S N 6.166 121.841 115.700 -0.041 0.000 2.498 85 S HA 0.703 5.173 4.470 -0.000 0.000 0.317 85 S C -1.818 172.756 174.600 -0.043 0.000 1.090 85 S CA -0.906 57.264 58.200 -0.051 0.000 1.089 85 S CB 1.209 64.384 63.200 -0.042 0.000 0.997 85 S HN 0.812 nan 8.310 nan 0.000 0.470 86 P HA 0.493 nan 4.420 nan 0.000 0.281 86 P C -0.827 176.435 177.300 -0.063 0.000 1.249 86 P CA -0.616 62.453 63.100 -0.051 0.000 0.810 86 P CB 0.839 32.513 31.700 -0.042 0.000 1.008 87 A N 1.644 124.427 122.820 -0.061 0.000 2.511 87 A HA 0.418 4.738 4.320 -0.000 0.000 0.242 87 A C 0.634 178.186 177.584 -0.052 0.000 1.069 87 A CA -0.299 51.701 52.037 -0.062 0.000 0.763 87 A CB -0.297 18.674 19.000 -0.048 0.000 1.001 87 A HN 0.503 nan 8.150 nan 0.000 0.498 88 V N 0.241 120.116 119.914 -0.065 0.000 3.177 88 V HA 0.720 4.840 4.120 -0.000 0.000 0.319 88 V C 0.344 176.435 176.094 -0.005 0.000 1.125 88 V CA -0.733 61.532 62.300 -0.059 0.000 1.029 88 V CB 0.984 32.726 31.823 -0.134 0.000 1.119 88 V HN 0.800 nan 8.190 nan 0.000 0.452 89 T N 2.902 117.475 114.554 0.031 0.000 2.867 89 T HA 0.194 4.544 4.350 -0.000 0.000 0.297 89 T C 0.692 175.487 174.700 0.159 0.000 0.989 89 T CA 1.275 63.428 62.100 0.088 0.000 1.159 89 T CB -0.859 68.068 68.868 0.098 0.000 0.928 89 T HN 1.000 nan 8.240 nan 0.000 0.538 90 N N 0.192 118.995 118.700 0.172 0.000 2.850 90 N HA -0.174 4.565 4.740 -0.000 0.000 0.249 90 N C -0.338 175.339 175.510 0.278 0.000 1.060 90 N CA 0.400 53.600 53.050 0.250 0.000 0.825 90 N CB -0.760 37.919 38.487 0.321 0.000 1.132 90 N HN 0.838 nan 8.380 nan 0.000 0.564 91 A N 0.570 123.481 122.820 0.150 0.000 2.667 91 A HA 0.422 4.742 4.320 -0.000 0.000 0.291 91 A C -0.059 177.541 177.584 0.027 0.000 1.123 91 A CA -0.470 51.633 52.037 0.110 0.000 0.832 91 A CB 0.610 19.591 19.000 -0.032 0.000 1.396 91 A HN 0.291 nan 8.150 nan 0.000 0.401 92 D N -0.341 120.061 120.400 0.004 0.000 2.441 92 D HA 0.332 4.972 4.640 -0.000 0.000 0.210 92 D C 0.322 176.379 176.300 -0.406 0.000 1.102 92 D CA 0.634 54.563 54.000 -0.117 0.000 0.840 92 D CB 0.089 40.871 40.800 -0.030 0.000 0.990 92 D HN 0.546 nan 8.370 nan 0.000 0.505 93 H N -1.542 117.401 119.070 -0.212 0.000 2.960 93 H HA 0.555 5.111 4.556 -0.000 0.000 0.323 93 H C -1.557 173.639 175.328 -0.220 0.000 1.326 93 H CA -1.167 54.709 56.048 -0.286 0.000 1.124 93 H CB 1.432 30.899 29.762 -0.491 0.000 1.853 93 H HN 0.057 nan 8.280 nan 0.000 0.536 94 Y N -0.312 119.971 120.300 -0.029 0.000 2.519 94 Y HA 0.513 5.063 4.550 -0.000 0.000 0.336 94 Y C -2.009 174.019 175.900 0.213 0.000 1.089 94 Y CA -1.474 56.626 58.100 -0.000 0.000 1.025 94 Y CB 0.781 38.812 38.460 -0.716 0.000 1.318 94 Y HN 0.585 nan 8.280 nan 0.000 0.452 95 L N 3.071 124.573 121.223 0.465 0.000 2.349 95 L HA 0.531 4.871 4.340 -0.000 0.000 0.275 95 L C -0.401 176.499 176.870 0.050 0.000 1.115 95 L CA -0.076 54.805 54.840 0.068 0.000 0.820 95 L CB 1.250 43.391 42.059 0.135 0.000 1.135 95 L HN 0.893 nan 8.230 nan 0.000 0.445 96 E N 3.919 123.983 120.200 -0.228 0.000 2.185 96 E HA 0.470 4.820 4.350 -0.000 0.000 0.261 96 E C -1.700 174.756 176.600 -0.240 0.000 0.879 96 E CA -0.766 55.573 56.400 -0.103 0.000 0.756 96 E CB 1.532 31.178 29.700 -0.090 0.000 1.152 96 E HN 0.579 nan 8.360 nan 0.000 0.416 97 V N 3.223 123.067 119.914 -0.116 0.000 2.439 97 V HA 0.740 4.860 4.120 -0.000 0.000 0.282 97 V C 0.176 176.203 176.094 -0.112 0.000 1.039 97 V CA -0.199 62.024 62.300 -0.129 0.000 0.913 97 V CB 0.917 32.761 31.823 0.035 0.000 0.983 97 V HN 0.795 nan 8.190 nan 0.000 0.460 98 A N 5.080 127.823 122.820 -0.129 0.000 2.530 98 A HA 1.012 5.332 4.320 -0.000 0.000 0.288 98 A C -1.572 175.981 177.584 -0.052 0.000 1.172 98 A CA -0.670 51.315 52.037 -0.087 0.000 0.733 98 A CB 1.611 20.545 19.000 -0.110 0.000 1.320 98 A HN 0.629 nan 8.150 nan 0.000 0.419 99 L N 0.995 122.198 121.223 -0.034 0.000 2.381 99 L HA 0.415 4.755 4.340 -0.000 0.000 0.268 99 L C -0.072 176.789 176.870 -0.015 0.000 0.997 99 L CA -0.733 54.101 54.840 -0.010 0.000 0.818 99 L CB 1.763 43.824 42.059 0.004 0.000 1.310 99 L HN 0.660 nan 8.230 nan 0.000 0.416 100 N N 0.222 118.919 118.700 -0.005 0.000 2.340 100 N HA -0.017 4.723 4.740 -0.000 0.000 0.236 100 N C 1.217 176.724 175.510 -0.005 0.000 1.296 100 N CA 0.573 53.618 53.050 -0.008 0.000 0.896 100 N CB 0.668 39.155 38.487 0.000 0.000 1.127 100 N HN 0.801 nan 8.380 nan 0.000 0.442 101 S N -0.317 115.378 115.700 -0.008 0.000 2.420 101 S HA -0.206 4.264 4.470 -0.000 0.000 0.237 101 S C 0.746 175.347 174.600 0.002 0.000 1.023 101 S CA 1.496 59.693 58.200 -0.006 0.000 0.991 101 S CB -0.218 62.977 63.200 -0.008 0.000 0.792 101 S HN 0.746 nan 8.310 nan 0.000 0.488 102 D N 0.562 120.968 120.400 0.009 0.000 2.424 102 D HA 0.464 5.104 4.640 -0.000 0.000 0.220 102 D C 1.442 177.762 176.300 0.033 0.000 1.150 102 D CA 0.391 54.402 54.000 0.017 0.000 0.831 102 D CB 0.008 40.816 40.800 0.014 0.000 0.981 102 D HN 0.412 nan 8.370 nan 0.000 0.500 103 A N 0.745 123.587 122.820 0.037 0.000 1.917 103 A HA 0.316 4.636 4.320 -0.000 0.000 0.219 103 A C 1.517 179.178 177.584 0.128 0.000 1.182 103 A CA 1.677 53.757 52.037 0.071 0.000 0.633 103 A CB -0.708 18.325 19.000 0.055 0.000 0.819 103 A HN 0.772 nan 8.150 nan 0.000 0.448 104 G N -2.888 105.965 108.800 0.089 0.000 2.316 104 G HA2 0.305 4.265 3.960 -0.000 0.000 0.349 104 G HA3 0.305 4.265 3.960 -0.000 0.000 0.349 104 G C -0.478 174.443 174.900 0.034 0.000 1.274 104 G CA 0.038 45.212 45.100 0.124 0.000 1.018 104 G HN 0.917 nan 8.290 nan 0.000 0.486 105 S N -0.973 114.746 115.700 0.032 0.000 2.500 105 S HA 0.643 5.113 4.470 -0.000 0.000 0.301 105 S C -0.679 173.829 174.600 -0.153 0.000 1.092 105 S CA -0.479 57.686 58.200 -0.058 0.000 1.030 105 S CB 1.317 64.510 63.200 -0.012 0.000 1.031 105 S HN 1.287 nan 8.310 nan 0.000 0.483 106 L N 6.918 127.993 121.223 -0.247 0.000 2.260 106 L HA 0.551 4.890 4.340 -0.000 0.000 0.289 106 L C -2.517 174.281 176.870 -0.119 0.000 1.057 106 L CA -1.660 52.998 54.840 -0.303 0.000 0.811 106 L CB 0.690 42.554 42.059 -0.325 0.000 1.184 106 L HN 0.364 nan 8.230 nan 0.000 0.429 107 P HA 0.183 nan 4.420 nan 0.000 0.271 107 P C -0.963 176.327 177.300 -0.017 0.000 1.218 107 P CA -0.386 62.707 63.100 -0.012 0.000 0.780 107 P CB 0.582 32.298 31.700 0.027 0.000 0.901 108 A N 2.846 125.660 122.820 -0.010 0.000 2.584 108 A HA 0.332 4.652 4.320 -0.000 0.000 0.239 108 A C 1.624 179.206 177.584 -0.002 0.000 1.043 108 A CA 0.946 52.978 52.037 -0.009 0.000 0.756 108 A CB -1.654 17.345 19.000 -0.003 0.000 0.963 108 A HN 0.915 nan 8.150 nan 0.000 0.511 109 G N 1.681 110.478 108.800 -0.006 0.000 2.189 109 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.267 109 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.267 109 G C 0.961 175.863 174.900 0.003 0.000 0.975 109 G CA 0.789 45.889 45.100 -0.000 0.000 0.644 109 G HN 2.009 nan 8.290 nan 0.000 0.537 110 G N -0.740 108.059 108.800 -0.002 0.000 2.562 110 G HA2 0.589 4.549 3.960 -0.000 0.000 0.275 110 G HA3 0.589 4.549 3.960 -0.000 0.000 0.275 110 G C -0.149 174.747 174.900 -0.006 0.000 1.196 110 G CA 0.632 45.738 45.100 0.010 0.000 0.908 110 G HN 0.836 nan 8.290 nan 0.000 0.524 111 S N -0.745 114.969 115.700 0.025 0.000 2.521 111 S HA 0.532 5.002 4.470 -0.000 0.000 0.295 111 S C -0.830 173.804 174.600 0.057 0.000 1.098 111 S CA -0.406 57.804 58.200 0.016 0.000 0.999 111 S CB 1.563 64.775 63.200 0.021 0.000 1.034 111 S HN 0.591 nan 8.310 nan 0.000 0.483 112 I N 2.344 122.928 120.570 0.024 0.000 2.465 112 I HA 0.463 4.633 4.170 -0.000 0.000 0.291 112 I C -0.630 175.549 176.117 0.104 0.000 1.014 112 I CA -0.523 60.826 61.300 0.082 0.000 1.093 112 I CB 1.379 39.366 38.000 -0.022 0.000 1.267 112 I HN 0.645 nan 8.210 nan 0.000 0.431 113 E N 8.056 128.357 120.200 0.168 0.000 2.175 113 E HA 0.515 4.865 4.350 -0.000 0.000 0.278 113 E C -1.464 175.276 176.600 0.234 0.000 0.969 113 E CA -0.638 55.882 56.400 0.200 0.000 0.796 113 E CB 1.388 31.243 29.700 0.259 0.000 1.104 113 E HN 0.574 nan 8.360 nan 0.000 0.395 114 I N 4.510 125.261 120.570 0.303 0.000 2.476 114 I HA 0.183 4.353 4.170 -0.000 0.000 0.281 114 I C -0.650 175.693 176.117 0.377 0.000 1.040 114 I CA -0.589 60.902 61.300 0.319 0.000 1.094 114 I CB 1.693 39.903 38.000 0.349 0.000 1.219 114 I HN 0.419 nan 8.210 nan 0.000 0.450 115 Q N 5.234 125.210 119.800 0.293 0.000 2.325 115 Q HA 0.518 4.858 4.340 -0.000 0.000 0.262 115 Q C -0.243 175.868 176.000 0.185 0.000 0.968 115 Q CA -0.554 55.389 55.803 0.234 0.000 0.877 115 Q CB 2.559 31.428 28.738 0.220 0.000 1.253 115 Q HN 0.735 nan 8.270 nan 0.000 0.448 116 T N 0.196 114.846 114.554 0.160 0.000 2.901 116 T HA 0.840 5.190 4.350 -0.000 0.000 0.293 116 T C -0.744 173.955 174.700 -0.002 0.000 1.084 116 T CA -0.976 61.153 62.100 0.049 0.000 1.008 116 T CB 2.245 71.227 68.868 0.190 0.000 1.170 116 T HN 0.772 nan 8.240 nan 0.000 0.509 117 R N 0.389 120.828 120.500 -0.102 0.000 2.692 117 R HA 0.751 5.091 4.340 -0.000 0.000 0.269 117 R C -1.881 174.522 176.300 0.172 0.000 1.030 117 R CA -1.155 54.870 56.100 -0.125 0.000 0.882 117 R CB 1.311 31.360 30.300 -0.418 0.000 1.250 117 R HN 0.824 nan 8.270 nan 0.000 0.465 118 F N -1.054 118.899 119.950 0.005 0.000 2.654 118 F HA 0.936 5.463 4.527 0.000 0.000 0.308 118 F C -1.641 174.226 175.800 0.111 0.000 1.108 118 F CA -0.616 57.482 58.000 0.164 0.000 0.957 118 F CB 1.768 40.964 39.000 0.325 0.000 1.309 118 F HN 0.970 nan 8.300 nan 0.000 0.446 119 A N 1.809 124.790 122.820 0.269 0.000 2.602 119 A HA 0.826 5.146 4.320 -0.000 0.000 0.290 119 A C -1.252 176.275 177.584 -0.094 0.000 1.114 119 A CA -1.347 50.738 52.037 0.081 0.000 0.683 119 A CB 1.594 20.465 19.000 -0.215 0.000 1.281 119 A HN 0.895 nan 8.150 nan 0.000 0.416 120 R N 0.361 120.688 120.500 -0.288 0.000 2.531 120 R HA 0.242 4.582 4.340 -0.000 0.000 0.273 120 R C 0.700 176.709 176.300 -0.486 0.000 1.070 120 R CA -0.172 55.723 56.100 -0.342 0.000 1.112 120 R CB 0.472 30.532 30.300 -0.400 0.000 1.049 120 R HN 0.844 nan 8.270 nan 0.000 0.508 121 N N 0.918 119.423 118.700 -0.324 0.000 2.364 121 N HA -0.175 4.565 4.740 -0.000 0.000 0.183 121 N C 0.178 175.549 175.510 -0.232 0.000 1.022 121 N CA 1.159 54.046 53.050 -0.271 0.000 0.883 121 N CB 0.050 38.460 38.487 -0.128 0.000 0.965 121 N HN 0.583 nan 8.380 nan 0.000 0.438 122 D N -1.596 118.686 120.400 -0.196 0.000 2.363 122 D HA -0.047 4.593 4.640 -0.000 0.000 0.214 122 D C -0.330 176.028 176.300 0.097 0.000 1.093 122 D CA -0.480 53.514 54.000 -0.011 0.000 0.837 122 D CB -0.649 40.142 40.800 -0.015 0.000 0.948 122 D HN 0.243 nan 8.370 nan 0.000 0.507 123 W N 1.056 122.339 121.300 -0.029 0.000 3.904 123 W HA -0.291 4.369 4.660 -0.000 0.000 0.312 123 W C 0.404 176.872 176.519 -0.086 0.000 1.159 123 W CA 0.625 57.948 57.345 -0.037 0.000 0.704 123 W CB -2.627 26.829 29.460 -0.007 0.000 2.209 123 W HN 0.183 nan 8.180 nan 0.000 1.468 124 S N 0.227 115.908 115.700 -0.033 0.000 2.593 124 S HA 0.376 4.846 4.470 -0.000 0.000 0.269 124 S C 0.428 174.922 174.600 -0.177 0.000 1.334 124 S CA -0.615 57.538 58.200 -0.077 0.000 1.015 124 S CB 0.962 64.092 63.200 -0.117 0.000 0.912 124 S HN 0.151 nan 8.310 nan 0.000 0.541 125 N N 0.535 119.171 118.700 -0.107 0.000 2.530 125 N HA 0.439 5.179 4.740 -0.000 0.000 0.273 125 N C -0.818 174.614 175.510 -0.130 0.000 1.173 125 N CA -0.056 52.951 53.050 -0.071 0.000 0.967 125 N CB -0.073 38.418 38.487 0.007 0.000 1.109 125 N HN 0.563 nan 8.380 nan 0.000 0.453 126 F N -0.299 119.644 119.950 -0.011 0.000 2.410 126 F HA 0.261 4.788 4.527 -0.000 0.000 0.324 126 F C 0.780 176.576 175.800 -0.007 0.000 1.093 126 F CA -0.621 57.377 58.000 -0.003 0.000 1.028 126 F CB 0.902 39.884 39.000 -0.031 0.000 1.309 126 F HN 0.281 nan 8.300 nan 0.000 0.499 127 D N 0.481 121.030 120.400 0.248 0.000 2.446 127 D HA 0.180 4.820 4.640 -0.000 0.000 0.251 127 D C 0.053 176.398 176.300 0.076 0.000 1.137 127 D CA -0.225 53.845 54.000 0.117 0.000 0.890 127 D CB 0.955 41.823 40.800 0.113 0.000 1.071 127 D HN 0.489 nan 8.370 nan 0.000 0.528 128 Q N 1.238 120.984 119.800 -0.090 0.000 2.378 128 Q HA -0.070 4.270 4.340 -0.000 0.000 0.205 128 Q C 1.727 177.600 176.000 -0.212 0.000 0.954 128 Q CA 0.787 56.417 55.803 -0.289 0.000 0.901 128 Q CB 0.177 28.382 28.738 -0.888 0.000 0.981 128 Q HN 0.575 nan 8.270 nan 0.000 0.483 129 S N 2.106 117.757 115.700 -0.081 0.000 2.469 129 S HA -0.114 4.356 4.470 -0.000 0.000 0.238 129 S C 1.142 175.839 174.600 0.161 0.000 0.998 129 S CA 1.210 59.465 58.200 0.092 0.000 0.957 129 S CB -0.231 63.024 63.200 0.091 0.000 0.764 129 S HN 0.459 nan 8.310 nan 0.000 0.514 130 N N 0.759 119.553 118.700 0.157 0.000 2.389 130 N HA 0.244 4.984 4.740 -0.000 0.000 0.260 130 N C -1.593 174.068 175.510 0.253 0.000 1.191 130 N CA -0.546 52.618 53.050 0.189 0.000 0.885 130 N CB -0.185 38.398 38.487 0.161 0.000 1.162 130 N HN 0.140 nan 8.380 nan 0.000 0.512 131 D N 0.015 120.594 120.400 0.297 0.000 2.280 131 D HA 0.087 4.727 4.640 -0.000 0.000 0.236 131 D C 0.468 177.010 176.300 0.404 0.000 1.082 131 D CA -0.623 53.613 54.000 0.394 0.000 0.834 131 D CB 0.998 42.061 40.800 0.438 0.000 1.100 131 D HN 0.150 nan 8.370 nan 0.000 0.486 132 W N 2.700 124.127 121.300 0.212 0.000 2.318 132 W HA -0.222 4.438 4.660 0.000 0.000 0.313 132 W C 1.562 178.171 176.519 0.150 0.000 1.221 132 W CA 1.369 58.801 57.345 0.144 0.000 1.266 132 W CB 0.094 29.603 29.460 0.081 0.000 1.150 132 W HN 0.251 nan 8.180 nan 0.000 0.496 133 S N -1.068 114.807 115.700 0.292 0.000 2.631 133 S HA -0.026 4.444 4.470 -0.000 0.000 0.217 133 S C -0.435 174.343 174.600 0.296 0.000 0.958 133 S CA -0.427 57.834 58.200 0.102 0.000 0.920 133 S CB -0.658 62.341 63.200 -0.335 0.000 0.776 133 S HN 0.167 nan 8.310 nan 0.000 0.517 134 Y N 2.379 122.813 120.300 0.224 0.000 2.316 134 Y HA 0.510 5.060 4.550 0.000 0.000 0.331 134 Y C 0.135 176.058 175.900 0.038 0.000 1.083 134 Y CA 0.055 58.298 58.100 0.238 0.000 1.206 134 Y CB 0.919 39.530 38.460 0.252 0.000 1.195 134 Y HN -0.049 nan 8.280 nan 0.000 0.497 135 T N 5.089 118.963 114.554 -1.134 0.000 3.159 135 T HA 0.599 4.949 4.350 -0.000 0.000 0.343 135 T C -1.541 172.523 174.700 -1.060 0.000 1.364 135 T CA -0.360 61.006 62.100 -1.224 0.000 1.102 135 T CB 0.299 68.298 68.868 -1.448 0.000 1.263 135 T HN 0.930 nan 8.240 nan 0.000 0.477 136 A N 3.184 125.521 122.820 -0.804 0.000 2.444 136 A HA 0.669 4.989 4.320 -0.000 0.000 0.287 136 A C 0.533 177.934 177.584 -0.306 0.000 1.195 136 A CA 0.097 51.905 52.037 -0.382 0.000 0.858 136 A CB -0.629 18.274 19.000 -0.161 0.000 1.117 136 A HN 1.263 nan 8.150 nan 0.000 0.521 137 A N 2.644 125.308 122.820 -0.261 0.000 2.340 137 A HA 0.613 4.933 4.320 -0.000 0.000 0.297 137 A C 0.953 178.394 177.584 -0.238 0.000 1.195 137 A CA 0.022 51.924 52.037 -0.226 0.000 0.769 137 A CB 0.889 19.776 19.000 -0.189 0.000 1.163 137 A HN 1.283 nan 8.150 nan 0.000 0.472 138 G N 1.042 109.725 108.800 -0.196 0.000 2.683 138 G HA2 0.322 4.282 3.960 -0.000 0.000 0.213 138 G HA3 0.322 4.282 3.960 -0.000 0.000 0.213 138 G C 0.656 175.418 174.900 -0.231 0.000 1.142 138 G CA 0.985 45.962 45.100 -0.205 0.000 0.793 138 G HN 1.235 nan 8.290 nan 0.000 0.534 139 S N -1.291 114.288 115.700 -0.203 0.000 2.599 139 S HA 0.616 5.086 4.470 -0.000 0.000 0.287 139 S C -0.922 173.574 174.600 -0.173 0.000 1.105 139 S CA -1.023 57.061 58.200 -0.194 0.000 0.899 139 S CB 1.436 64.587 63.200 -0.083 0.000 1.100 139 S HN 0.039 nan 8.310 nan 0.000 0.482 140 Y N 2.014 122.288 120.300 -0.042 0.000 2.702 140 Y HA 0.347 4.897 4.550 -0.000 0.000 0.336 140 Y C 0.687 176.616 175.900 0.049 0.000 1.235 140 Y CA 0.335 58.435 58.100 -0.001 0.000 1.492 140 Y CB 0.221 38.694 38.460 0.021 0.000 1.308 140 Y HN 0.825 nan 8.280 nan 0.000 0.589 141 M N 0.295 120.073 119.600 0.296 0.000 2.682 141 M HA 0.429 4.909 4.480 -0.000 0.000 0.272 141 M C -1.800 174.702 176.300 0.337 0.000 1.232 141 M CA -1.123 54.326 55.300 0.250 0.000 0.849 141 M CB 1.991 34.697 32.600 0.177 0.000 1.695 141 M HN 0.396 nan 8.290 nan 0.000 0.481 142 D N 2.243 122.820 120.400 0.295 0.000 2.344 142 D HA 0.178 4.818 4.640 -0.000 0.000 0.253 142 D C -1.711 174.859 176.300 0.450 0.000 1.255 142 D CA 0.389 54.599 54.000 0.349 0.000 0.894 142 D CB 0.579 41.537 40.800 0.264 0.000 1.067 142 D HN 0.568 nan 8.370 nan 0.000 0.492 143 W N 5.515 126.977 121.300 0.270 0.000 2.424 143 W HA 0.204 4.864 4.660 -0.000 0.000 0.318 143 W C -0.088 176.515 176.519 0.141 0.000 1.016 143 W CA -0.934 56.494 57.345 0.137 0.000 1.268 143 W CB 1.635 31.144 29.460 0.082 0.000 1.297 143 W HN 0.395 nan 8.180 nan 0.000 0.428 144 Q N 2.685 122.264 119.800 -0.369 0.000 2.482 144 Q HA -0.053 4.287 4.340 -0.000 0.000 0.209 144 Q C 1.415 176.988 176.000 -0.711 0.000 0.961 144 Q CA 1.043 56.536 55.803 -0.517 0.000 0.945 144 Q CB 0.254 28.730 28.738 -0.436 0.000 1.012 144 Q HN 0.165 nan 8.270 nan 0.000 0.515 145 K N 0.217 119.818 120.400 -1.332 0.000 2.437 145 K HA 0.171 4.491 4.320 -0.000 0.000 0.198 145 K C -0.192 176.262 176.600 -0.243 0.000 1.024 145 K CA 0.012 55.647 56.287 -1.087 0.000 1.148 145 K CB 0.005 31.477 32.500 -1.712 0.000 0.860 145 K HN 0.285 nan 8.250 nan 0.000 0.515 146 I N -2.554 117.965 120.570 -0.084 0.000 2.846 146 I HA 0.428 4.598 4.170 -0.000 0.000 0.307 146 I C -0.122 176.175 176.117 0.301 0.000 1.053 146 I CA -1.017 60.468 61.300 0.308 0.000 1.050 146 I CB 2.129 40.431 38.000 0.503 0.000 1.239 146 I HN -0.137 nan 8.210 nan 0.000 0.439 147 S N 1.882 117.798 115.700 0.359 0.000 2.568 147 S HA 0.969 5.439 4.470 -0.000 0.000 0.293 147 S C -0.658 174.054 174.600 0.186 0.000 1.089 147 S CA -0.656 57.662 58.200 0.197 0.000 0.945 147 S CB 1.747 65.034 63.200 0.146 0.000 1.077 147 S HN 1.243 nan 8.310 nan 0.000 0.485 148 A N 1.529 124.364 122.820 0.026 0.000 2.359 148 A HA 0.799 5.119 4.320 -0.000 0.000 0.303 148 A C -1.436 176.046 177.584 -0.170 0.000 1.066 148 A CA -0.639 51.421 52.037 0.039 0.000 0.730 148 A CB 0.493 19.541 19.000 0.081 0.000 1.211 148 A HN 0.651 nan 8.150 nan 0.000 0.439 149 F N 1.437 121.398 119.950 0.020 0.000 2.495 149 F HA 0.592 5.119 4.527 0.000 0.000 0.327 149 F C 0.021 175.818 175.800 -0.007 0.000 1.103 149 F CA -0.720 57.284 58.000 0.006 0.000 0.949 149 F CB 2.486 41.482 39.000 -0.006 0.000 1.142 149 F HN 0.277 nan 8.300 nan 0.000 0.457 150 V N 2.141 122.144 119.914 0.147 0.000 2.444 150 V HA 0.534 4.654 4.120 -0.000 0.000 0.294 150 V C 0.466 176.608 176.094 0.080 0.000 1.022 150 V CA -0.549 61.799 62.300 0.080 0.000 0.850 150 V CB 1.052 32.895 31.823 0.033 0.000 0.992 150 V HN 1.007 nan 8.190 nan 0.000 0.426 151 G N 3.790 112.625 108.800 0.058 0.000 2.203 151 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.263 151 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.263 151 G C 1.155 176.087 174.900 0.054 0.000 1.012 151 G CA 0.880 46.004 45.100 0.040 0.000 0.749 151 G HN 2.287 nan 8.290 nan 0.000 0.512 152 G N -2.535 106.322 108.800 0.096 0.000 2.176 152 G HA2 0.190 4.150 3.960 -0.000 0.000 0.232 152 G HA3 0.190 4.150 3.960 -0.000 0.000 0.232 152 G C 0.587 175.609 174.900 0.202 0.000 0.986 152 G CA 1.249 46.402 45.100 0.089 0.000 0.643 152 G HN 2.630 nan 8.290 nan 0.000 0.522 153 T N -1.464 113.231 114.554 0.234 0.000 2.863 153 T HA 0.691 5.041 4.350 -0.000 0.000 0.285 153 T C -0.023 174.744 174.700 0.111 0.000 1.009 153 T CA -0.628 61.596 62.100 0.206 0.000 0.989 153 T CB 2.444 71.359 68.868 0.080 0.000 1.004 153 T HN 1.151 nan 8.240 nan 0.000 0.455 154 L N 3.054 124.226 121.223 -0.085 0.000 2.584 154 L HA 0.461 4.801 4.340 -0.000 0.000 0.272 154 L C 1.059 177.783 176.870 -0.243 0.000 1.195 154 L CA 0.830 55.376 54.840 -0.490 0.000 0.920 154 L CB 0.049 41.851 42.059 -0.428 0.000 1.173 154 L HN 0.995 nan 8.230 nan 0.000 0.489 155 A N 4.929 127.616 122.820 -0.222 0.000 2.192 155 A HA 0.220 4.540 4.320 -0.000 0.000 0.208 155 A C -0.146 177.450 177.584 0.021 0.000 1.220 155 A CA 0.151 52.149 52.037 -0.066 0.000 0.900 155 A CB 0.073 19.061 19.000 -0.019 0.000 0.937 155 A HN 0.713 nan 8.150 nan 0.000 0.487 156 Y N -1.602 118.595 120.300 -0.171 0.000 2.558 156 Y HA 0.454 5.004 4.550 -0.000 0.000 0.333 156 Y C 0.388 176.211 175.900 -0.129 0.000 1.125 156 Y CA -0.062 57.972 58.100 -0.109 0.000 1.039 156 Y CB 0.663 39.096 38.460 -0.045 0.000 1.331 156 Y HN 1.107 nan 8.280 nan 0.000 0.456 157 G N 2.484 110.691 108.800 -0.988 0.000 2.584 157 G HA2 0.262 4.222 3.960 -0.000 0.000 0.229 157 G HA3 0.262 4.222 3.960 -0.000 0.000 0.229 157 G C -0.867 173.818 174.900 -0.358 0.000 1.320 157 G CA -0.156 44.535 45.100 -0.682 0.000 0.891 157 G HN 1.758 nan 8.290 nan 0.000 0.573 158 S N -2.122 113.453 115.700 -0.208 0.000 2.671 158 S HA 0.914 5.384 4.470 -0.000 0.000 0.277 158 S C -0.408 174.130 174.600 -0.105 0.000 1.165 158 S CA 0.509 58.630 58.200 -0.131 0.000 0.822 158 S CB 1.815 64.972 63.200 -0.072 0.000 1.150 158 S HN 2.425 nan 8.310 nan 0.000 0.479 159 T N -1.223 113.169 114.554 -0.269 0.000 2.907 159 T HA 0.853 5.203 4.350 -0.000 0.000 0.292 159 T C -3.039 171.113 174.700 -0.913 0.000 1.043 159 T CA -1.682 60.010 62.100 -0.681 0.000 1.003 159 T CB 0.807 69.419 68.868 -0.428 0.000 1.084 159 T HN 0.496 nan 8.240 nan 0.000 0.483 160 P HA 0.000 nan 4.420 nan 0.000 0.216 160 P CA 0.000 62.373 63.100 -1.212 0.000 0.800 160 P CB 0.000 30.671 31.700 -1.715 0.000 0.726