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 3bbo_1_O DATA FIRST_RESID 1 DATA SEQUENCE MLSPKRTRFR KQHRGRMKGI SYRGNRICFG RYALQALEPA WITSRQIEAG DATA SEQUENCE RRAMTRNARR GGKIWVRIFP DKPVTVRPAE TRMGSGKGSP EYWVAVVKPG DATA SEQUENCE RILYEISGVA ENIARRAVAI AASKMPIRTQ FIISG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N -0.620 120.594 121.223 -0.015 0.000 2.359 2 L HA 0.883 5.222 4.340 -0.001 0.000 0.256 2 L C -0.440 176.468 176.870 0.065 0.000 1.026 2 L CA -0.463 54.391 54.840 0.022 0.000 0.828 2 L CB 2.424 44.517 42.059 0.056 0.000 1.406 2 L HN 0.223 nan 8.230 nan 0.000 0.413 3 S N -0.907 114.881 115.700 0.147 0.000 2.565 3 S HA 0.600 5.069 4.470 -0.001 0.000 0.269 3 S C -2.857 171.865 174.600 0.202 0.000 1.153 3 S CA -0.922 57.369 58.200 0.152 0.000 0.835 3 S CB 1.888 65.174 63.200 0.144 0.000 1.122 3 S HN 0.344 nan 8.310 nan 0.000 0.462 4 P HA 0.098 nan 4.420 nan 0.000 0.258 4 P C -0.378 177.007 177.300 0.142 0.000 1.172 4 P CA 0.272 63.463 63.100 0.152 0.000 0.762 4 P CB 0.109 31.869 31.700 0.101 0.000 0.764 5 K N 3.029 123.514 120.400 0.141 0.000 2.400 5 K HA 0.689 5.008 4.320 -0.001 0.000 0.249 5 K C -0.266 176.353 176.600 0.033 0.000 1.069 5 K CA -1.157 55.184 56.287 0.090 0.000 0.965 5 K CB 1.641 34.172 32.500 0.053 0.000 1.365 5 K HN 0.186 nan 8.250 nan 0.000 0.539 6 R N -0.162 120.335 120.500 -0.005 0.000 2.837 6 R HA 0.188 4.528 4.340 -0.001 0.000 0.271 6 R C -0.951 175.336 176.300 -0.022 0.000 0.993 6 R CA -0.607 55.491 56.100 -0.003 0.000 0.931 6 R CB 2.283 32.580 30.300 -0.005 0.000 1.206 6 R HN 0.776 nan 8.270 nan 0.000 0.474 7 T N 1.412 115.968 114.554 0.003 0.000 2.937 7 T HA 0.190 4.540 4.350 -0.001 0.000 0.316 7 T C -0.466 174.245 174.700 0.018 0.000 1.079 7 T CA 0.356 62.461 62.100 0.008 0.000 1.131 7 T CB 0.201 69.088 68.868 0.032 0.000 1.000 7 T HN 0.715 nan 8.240 nan 0.000 0.549 8 R N 2.195 122.709 120.500 0.023 0.000 2.829 8 R HA 0.263 4.602 4.340 -0.001 0.000 0.284 8 R C -0.791 175.569 176.300 0.101 0.000 1.006 8 R CA -0.907 55.243 56.100 0.084 0.000 0.844 8 R CB -0.161 30.127 30.300 -0.020 0.000 1.309 8 R HN 0.504 nan 8.270 nan 0.000 0.494 9 F N 0.682 120.620 119.950 -0.019 0.000 2.798 9 F HA 0.338 4.864 4.527 -0.001 0.000 0.324 9 F C 0.217 176.005 175.800 -0.019 0.000 1.210 9 F CA -1.068 56.924 58.000 -0.014 0.000 1.379 9 F CB -0.464 38.529 39.000 -0.011 0.000 1.368 9 F HN 0.353 nan 8.300 nan 0.000 0.565 10 R N 1.644 122.010 120.500 -0.222 0.000 2.296 10 R HA 0.402 4.742 4.340 -0.001 0.000 0.323 10 R C -0.308 175.929 176.300 -0.105 0.000 1.067 10 R CA -0.478 55.470 56.100 -0.253 0.000 0.946 10 R CB 0.434 30.588 30.300 -0.244 0.000 0.991 10 R HN 0.587 nan 8.270 nan 0.000 0.448 11 K N 3.135 123.482 120.400 -0.087 0.000 2.429 11 K HA -0.007 4.312 4.320 -0.001 0.000 0.286 11 K C -1.425 175.180 176.600 0.008 0.000 1.592 11 K CA -0.167 56.118 56.287 -0.003 0.000 0.894 11 K CB 0.481 33.005 32.500 0.039 0.000 1.417 11 K HN 0.954 nan 8.250 nan 0.000 0.457 12 Q N 0.925 120.726 119.800 0.000 0.000 3.156 12 Q HA 0.451 4.790 4.340 -0.001 0.000 0.301 12 Q C -0.198 175.878 176.000 0.126 0.000 1.026 12 Q CA -1.091 54.717 55.803 0.008 0.000 0.827 12 Q CB 0.990 29.683 28.738 -0.075 0.000 1.490 12 Q HN 0.419 nan 8.270 nan 0.000 0.492 13 H N -0.384 118.691 119.070 0.009 0.000 2.503 13 H HA 0.095 4.650 4.556 -0.001 0.000 0.375 13 H C 1.101 176.448 175.328 0.031 0.000 1.801 13 H CA -0.250 55.814 56.048 0.027 0.000 1.450 13 H CB 0.751 30.527 29.762 0.023 0.000 1.601 13 H HN 0.457 nan 8.280 nan 0.000 0.581 14 R N -0.048 120.573 120.500 0.201 0.000 2.043 14 R HA 0.190 4.530 4.340 -0.001 0.000 0.221 14 R C 0.702 177.028 176.300 0.042 0.000 1.196 14 R CA 0.641 56.848 56.100 0.178 0.000 0.949 14 R CB -0.087 30.416 30.300 0.339 0.000 0.838 14 R HN 0.837 nan 8.270 nan 0.000 0.446 15 G N 0.432 109.282 108.800 0.084 0.000 2.306 15 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.262 15 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.262 15 G C -1.588 173.340 174.900 0.047 0.000 1.263 15 G CA -0.464 44.640 45.100 0.007 0.000 1.088 15 G HN 0.434 nan 8.290 nan 0.000 0.489 16 R N -1.412 119.078 120.500 -0.016 0.000 2.937 16 R HA 0.465 4.805 4.340 -0.001 0.000 0.273 16 R C 0.093 176.372 176.300 -0.035 0.000 1.176 16 R CA -0.555 55.566 56.100 0.035 0.000 1.132 16 R CB -0.033 30.298 30.300 0.052 0.000 1.270 16 R HN 1.441 nan 8.270 nan 0.000 0.425 17 M N 2.309 121.904 119.600 -0.009 0.000 2.356 17 M HA 0.241 4.720 4.480 -0.001 0.000 0.348 17 M C -0.815 175.466 176.300 -0.031 0.000 1.595 17 M CA 0.375 55.644 55.300 -0.052 0.000 1.095 17 M CB 0.330 32.935 32.600 0.008 0.000 1.963 17 M HN 0.538 nan 8.290 nan 0.000 0.459 18 K N 2.994 123.346 120.400 -0.081 0.000 2.632 18 K HA 0.675 4.995 4.320 -0.001 0.000 0.267 18 K C 0.753 177.364 176.600 0.018 0.000 1.028 18 K CA -0.628 55.644 56.287 -0.024 0.000 1.045 18 K CB 0.336 32.820 32.500 -0.028 0.000 1.400 18 K HN 0.853 nan 8.250 nan 0.000 0.522 19 G N 0.530 109.368 108.800 0.064 0.000 2.771 19 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.242 19 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.242 19 G C 0.732 175.692 174.900 0.100 0.000 1.233 19 G CA -0.214 44.934 45.100 0.079 0.000 0.858 19 G HN 0.701 nan 8.290 nan 0.000 0.591 20 I N 0.566 121.185 120.570 0.083 0.000 2.850 20 I HA -0.214 3.956 4.170 -0.001 0.000 0.266 20 I C 2.767 178.954 176.117 0.116 0.000 1.257 20 I CA 1.409 62.760 61.300 0.085 0.000 1.465 20 I CB -0.209 37.827 38.000 0.060 0.000 1.091 20 I HN 0.701 nan 8.210 nan 0.000 0.467 21 S N 1.384 117.163 115.700 0.132 0.000 2.429 21 S HA -0.374 4.096 4.470 -0.001 0.000 0.263 21 S C 1.709 176.376 174.600 0.112 0.000 1.084 21 S CA 2.096 60.361 58.200 0.109 0.000 1.284 21 S CB -1.376 61.894 63.200 0.116 0.000 1.192 21 S HN 0.546 nan 8.310 nan 0.000 0.436 22 Y N 2.310 122.613 120.300 0.005 0.000 1.978 22 Y HA -0.023 4.526 4.550 -0.000 0.000 0.247 22 Y C 1.924 177.828 175.900 0.005 0.000 1.102 22 Y CA 1.528 59.630 58.100 0.003 0.000 1.069 22 Y CB -1.174 37.285 38.460 -0.001 0.000 0.954 22 Y HN 0.213 nan 8.280 nan 0.000 0.488 23 R N 0.320 120.945 120.500 0.208 0.000 2.583 23 R HA 0.285 4.625 4.340 -0.001 0.000 0.274 23 R C 0.643 176.989 176.300 0.077 0.000 0.998 23 R CA 0.923 57.090 56.100 0.111 0.000 1.081 23 R CB -0.399 29.951 30.300 0.083 0.000 0.940 23 R HN 0.646 nan 8.270 nan 0.000 0.413 24 G N 1.758 110.592 108.800 0.057 0.000 4.820 24 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.223 24 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.223 24 G C -0.539 174.380 174.900 0.032 0.000 1.029 24 G CA -0.694 44.430 45.100 0.040 0.000 1.144 24 G HN 0.523 nan 8.290 nan 0.000 0.618 25 N N 0.773 119.496 118.700 0.039 0.000 2.229 25 N HA 0.585 5.325 4.740 -0.001 0.000 0.242 25 N C 1.146 176.675 175.510 0.032 0.000 1.327 25 N CA 0.226 53.297 53.050 0.036 0.000 0.896 25 N CB 0.450 38.964 38.487 0.044 0.000 1.129 25 N HN 0.700 nan 8.380 nan 0.000 0.490 26 R N -1.183 119.337 120.500 0.033 0.000 3.416 26 R HA 0.667 5.007 4.340 -0.001 0.000 0.236 26 R C -1.075 175.249 176.300 0.039 0.000 1.576 26 R CA -0.753 55.361 56.100 0.025 0.000 1.011 26 R CB 0.064 30.369 30.300 0.009 0.000 1.670 26 R HN 0.407 nan 8.270 nan 0.000 0.519 27 I N 1.257 121.841 120.570 0.024 0.000 2.388 27 I HA 0.276 4.445 4.170 -0.001 0.000 0.281 27 I C -0.066 176.069 176.117 0.029 0.000 1.046 27 I CA -0.966 60.357 61.300 0.039 0.000 1.187 27 I CB 0.968 38.972 38.000 0.005 0.000 1.351 27 I HN 0.804 nan 8.210 nan 0.000 0.472 28 C N 6.897 126.245 119.300 0.079 0.000 2.810 28 C HA 0.391 4.851 4.460 -0.001 0.000 0.283 28 C C 0.826 175.774 174.990 -0.069 0.000 1.408 28 C CA 0.016 59.044 59.018 0.017 0.000 1.727 28 C CB -0.437 27.378 27.740 0.126 0.000 2.089 28 C HN 0.523 nan 8.230 nan 0.000 0.608 29 F N 1.994 121.861 119.950 -0.139 0.000 2.389 29 F HA 0.539 5.066 4.527 -0.001 0.000 0.337 29 F C 1.140 176.960 175.800 0.034 0.000 1.112 29 F CA 0.945 58.784 58.000 -0.268 0.000 1.192 29 F CB -0.118 38.545 39.000 -0.561 0.000 1.185 29 F HN 0.809 nan 8.300 nan 0.000 0.552 30 G N 2.671 111.668 108.800 0.329 0.000 2.785 30 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.685 30 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.685 30 G C 0.568 175.633 174.900 0.275 0.000 1.480 30 G CA -0.847 44.569 45.100 0.527 0.000 0.915 30 G HN 0.538 nan 8.290 nan 0.000 0.576 31 R N 0.501 121.168 120.500 0.279 0.000 2.070 31 R HA 0.037 4.377 4.340 -0.001 0.000 0.227 31 R C 1.358 177.709 176.300 0.084 0.000 1.147 31 R CA 1.660 57.860 56.100 0.167 0.000 0.924 31 R CB -0.868 29.598 30.300 0.276 0.000 0.827 31 R HN 0.603 nan 8.270 nan 0.000 0.431 32 Y N -0.665 119.695 120.300 0.100 0.000 2.356 32 Y HA 0.497 5.046 4.550 -0.001 0.000 0.341 32 Y C 0.775 176.728 175.900 0.089 0.000 1.343 32 Y CA -0.373 57.755 58.100 0.046 0.000 1.570 32 Y CB 0.387 38.905 38.460 0.096 0.000 1.558 32 Y HN 0.282 nan 8.280 nan 0.000 0.557 33 A N 0.121 123.074 122.820 0.221 0.000 2.594 33 A HA 0.758 5.078 4.320 -0.001 0.000 0.307 33 A C -2.300 175.411 177.584 0.211 0.000 1.203 33 A CA -0.656 51.504 52.037 0.206 0.000 0.644 33 A CB 1.873 20.951 19.000 0.130 0.000 1.349 33 A HN 0.569 nan 8.150 nan 0.000 0.510 34 L N 0.467 121.816 121.223 0.210 0.000 2.588 34 L HA 0.468 4.808 4.340 -0.001 0.000 0.263 34 L C -1.285 175.690 176.870 0.175 0.000 0.935 34 L CA -0.010 54.958 54.840 0.212 0.000 0.891 34 L CB 1.468 43.666 42.059 0.232 0.000 1.318 34 L HN 1.031 nan 8.230 nan 0.000 0.409 35 Q N 2.026 121.906 119.800 0.133 0.000 2.418 35 Q HA 0.900 5.240 4.340 -0.001 0.000 0.276 35 Q C -0.623 175.437 176.000 0.101 0.000 1.081 35 Q CA -0.715 55.153 55.803 0.109 0.000 0.864 35 Q CB 2.545 31.330 28.738 0.078 0.000 1.384 35 Q HN 0.795 nan 8.270 nan 0.000 0.467 36 A N 0.287 123.158 122.820 0.085 0.000 2.312 36 A HA 0.603 4.922 4.320 -0.001 0.000 0.310 36 A C -0.259 177.362 177.584 0.062 0.000 1.139 36 A CA -0.447 51.635 52.037 0.074 0.000 0.886 36 A CB 0.686 19.730 19.000 0.073 0.000 1.350 36 A HN 0.604 nan 8.150 nan 0.000 0.479 37 L N -1.509 119.747 121.223 0.055 0.000 2.730 37 L HA 0.330 4.670 4.340 -0.001 0.000 0.236 37 L C -0.260 176.637 176.870 0.046 0.000 1.061 37 L CA 0.996 55.865 54.840 0.048 0.000 0.898 37 L CB -0.865 41.221 42.059 0.044 0.000 1.270 37 L HN 0.740 nan 8.230 nan 0.000 0.500 38 E N -0.469 119.760 120.200 0.048 0.000 2.292 38 E HA 0.459 4.809 4.350 -0.001 0.000 0.272 38 E C -2.477 174.155 176.600 0.053 0.000 0.881 38 E CA -1.898 54.531 56.400 0.048 0.000 0.754 38 E CB 1.869 31.596 29.700 0.046 0.000 1.201 38 E HN -0.139 nan 8.360 nan 0.000 0.425 39 P HA 0.334 nan 4.420 nan 0.000 0.270 39 P C -1.103 176.251 177.300 0.090 0.000 1.227 39 P CA 0.062 63.191 63.100 0.049 0.000 0.788 39 P CB 0.679 32.398 31.700 0.031 0.000 0.926 40 A N -0.012 122.871 122.820 0.106 0.000 2.438 40 A HA 0.510 4.829 4.320 -0.001 0.000 0.301 40 A C -2.069 175.662 177.584 0.245 0.000 1.101 40 A CA -0.643 51.528 52.037 0.223 0.000 0.621 40 A CB 0.245 19.339 19.000 0.156 0.000 1.350 40 A HN 0.376 nan 8.150 nan 0.000 0.496 41 W N 1.368 122.664 121.300 -0.006 0.000 2.243 41 W HA 0.522 5.182 4.660 -0.000 0.000 0.331 41 W C -0.389 176.123 176.519 -0.011 0.000 0.895 41 W CA -0.940 56.402 57.345 -0.006 0.000 1.580 41 W CB 0.514 29.973 29.460 -0.002 0.000 1.568 41 W HN 0.288 nan 8.180 nan 0.000 0.372 42 I N 3.181 123.821 120.570 0.117 0.000 2.505 42 I HA 0.032 4.202 4.170 -0.001 0.000 0.287 42 I C 1.337 177.465 176.117 0.017 0.000 1.104 42 I CA -0.027 61.308 61.300 0.059 0.000 1.387 42 I CB -0.548 37.470 38.000 0.030 0.000 1.404 42 I HN 0.246 nan 8.210 nan 0.000 0.528 43 T N 1.853 116.391 114.554 -0.028 0.000 2.788 43 T HA 0.134 4.483 4.350 -0.001 0.000 0.280 43 T C 1.236 175.746 174.700 -0.317 0.000 0.984 43 T CA -0.411 61.589 62.100 -0.167 0.000 0.972 43 T CB 1.344 70.109 68.868 -0.171 0.000 1.039 43 T HN 0.525 nan 8.240 nan 0.000 0.530 44 S N -0.155 115.119 115.700 -0.709 0.000 2.428 44 S HA -0.087 4.383 4.470 -0.001 0.000 0.230 44 S C 2.008 176.274 174.600 -0.557 0.000 1.014 44 S CA 0.745 58.537 58.200 -0.679 0.000 0.957 44 S CB -0.620 61.946 63.200 -1.058 0.000 0.784 44 S HN 0.774 nan 8.310 nan 0.000 0.499 45 R N 0.225 120.340 120.500 -0.640 0.000 2.339 45 R HA 0.096 4.435 4.340 -0.001 0.000 0.199 45 R C 1.799 178.014 176.300 -0.141 0.000 1.018 45 R CA 0.915 56.843 56.100 -0.286 0.000 1.036 45 R CB -0.264 29.948 30.300 -0.146 0.000 0.899 45 R HN 0.475 nan 8.270 nan 0.000 0.473 46 Q N 0.212 119.930 119.800 -0.136 0.000 2.387 46 Q HA 0.068 4.408 4.340 -0.001 0.000 0.212 46 Q C 1.839 177.840 176.000 0.001 0.000 0.925 46 Q CA 0.314 56.089 55.803 -0.047 0.000 0.901 46 Q CB 0.054 28.775 28.738 -0.027 0.000 1.020 46 Q HN 0.230 nan 8.270 nan 0.000 0.545 47 I N 1.609 122.171 120.570 -0.013 0.000 2.315 47 I HA -0.199 3.971 4.170 -0.001 0.000 0.248 47 I C 1.822 177.966 176.117 0.045 0.000 1.117 47 I CA 1.505 62.830 61.300 0.042 0.000 1.404 47 I CB 0.006 38.001 38.000 -0.008 0.000 1.071 47 I HN 0.066 nan 8.210 nan 0.000 0.419 48 E N 0.828 121.023 120.200 -0.008 0.000 2.107 48 E HA -0.060 4.290 4.350 -0.001 0.000 0.191 48 E C 2.205 178.817 176.600 0.021 0.000 0.982 48 E CA 1.274 57.676 56.400 0.003 0.000 0.809 48 E CB -0.575 29.112 29.700 -0.023 0.000 0.756 48 E HN 0.579 nan 8.360 nan 0.000 0.459 49 A N 0.674 123.500 122.820 0.010 0.000 2.168 49 A HA 0.069 4.389 4.320 -0.001 0.000 0.215 49 A C 2.190 179.791 177.584 0.029 0.000 1.152 49 A CA 1.379 53.423 52.037 0.012 0.000 0.716 49 A CB -0.352 18.646 19.000 -0.003 0.000 0.794 49 A HN 0.288 nan 8.150 nan 0.000 0.465 50 G N -1.057 107.786 108.800 0.073 0.000 2.673 50 G HA2 0.017 3.977 3.960 -0.001 0.000 0.208 50 G HA3 0.017 3.977 3.960 -0.001 0.000 0.208 50 G C 1.603 176.617 174.900 0.190 0.000 1.128 50 G CA 0.531 45.691 45.100 0.100 0.000 0.805 50 G HN 0.463 nan 8.290 nan 0.000 0.526 51 R N 0.514 121.146 120.500 0.220 0.000 2.057 51 R HA 0.070 4.410 4.340 -0.001 0.000 0.229 51 R C 2.636 178.995 176.300 0.099 0.000 1.136 51 R CA 0.758 56.982 56.100 0.206 0.000 0.952 51 R CB -0.209 30.148 30.300 0.094 0.000 0.848 51 R HN 0.173 nan 8.270 nan 0.000 0.430 52 R N -0.026 120.508 120.500 0.056 0.000 2.127 52 R HA -0.085 4.254 4.340 -0.001 0.000 0.238 52 R C 2.204 178.513 176.300 0.017 0.000 1.134 52 R CA 1.313 57.429 56.100 0.027 0.000 0.975 52 R CB -0.278 30.032 30.300 0.018 0.000 0.865 52 R HN 0.264 nan 8.270 nan 0.000 0.447 53 A N 0.806 123.636 122.820 0.017 0.000 2.014 53 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 53 A C 2.051 179.626 177.584 -0.015 0.000 1.163 53 A CA 0.916 52.949 52.037 -0.007 0.000 0.652 53 A CB -0.236 18.752 19.000 -0.020 0.000 0.808 53 A HN 0.193 nan 8.150 nan 0.000 0.449 54 M N -0.717 118.888 119.600 0.009 0.000 2.229 54 M HA -0.044 4.435 4.480 -0.001 0.000 0.264 54 M C 1.816 178.114 176.300 -0.003 0.000 1.063 54 M CA 2.253 57.557 55.300 0.006 0.000 1.114 54 M CB -0.475 32.181 32.600 0.092 0.000 1.387 54 M HN 0.295 nan 8.290 nan 0.000 0.420 55 T N -1.214 113.339 114.554 -0.001 0.000 3.054 55 T HA 0.156 4.505 4.350 -0.001 0.000 0.255 55 T C 1.715 176.405 174.700 -0.017 0.000 1.035 55 T CA 0.127 62.218 62.100 -0.016 0.000 0.941 55 T CB -0.189 68.667 68.868 -0.020 0.000 1.026 55 T HN 0.491 nan 8.240 nan 0.000 0.533 56 R N 1.668 122.159 120.500 -0.015 0.000 2.120 56 R HA -0.001 4.339 4.340 -0.001 0.000 0.234 56 R C 1.804 178.091 176.300 -0.021 0.000 1.123 56 R CA 1.974 58.065 56.100 -0.016 0.000 0.975 56 R CB -0.236 30.055 30.300 -0.015 0.000 0.866 56 R HN 0.696 nan 8.270 nan 0.000 0.446 57 N N -1.486 117.197 118.700 -0.027 0.000 2.322 57 N HA 0.067 4.806 4.740 -0.001 0.000 0.194 57 N C 0.890 176.382 175.510 -0.030 0.000 1.126 57 N CA 0.261 53.292 53.050 -0.031 0.000 0.845 57 N CB 0.693 39.156 38.487 -0.041 0.000 0.976 57 N HN 0.112 nan 8.380 nan 0.000 0.475 58 A N 1.453 124.257 122.820 -0.027 0.000 2.080 58 A HA 0.286 4.605 4.320 -0.001 0.000 0.211 58 A C 0.266 177.837 177.584 -0.022 0.000 1.708 58 A CA -0.147 51.874 52.037 -0.026 0.000 0.825 58 A CB 0.230 19.212 19.000 -0.030 0.000 1.261 58 A HN 0.209 nan 8.150 nan 0.000 0.573 59 R N -1.049 119.438 120.500 -0.022 0.000 1.709 59 R HA -0.123 4.217 4.340 -0.001 0.000 0.388 59 R C -0.229 176.061 176.300 -0.017 0.000 1.255 59 R CA 0.633 56.722 56.100 -0.018 0.000 1.080 59 R CB -1.146 29.146 30.300 -0.014 0.000 3.200 59 R HN 0.831 nan 8.270 nan 0.000 0.488 60 R N 0.392 120.880 120.500 -0.019 0.000 2.532 60 R HA -0.238 4.101 4.340 -0.001 0.000 0.317 60 R C -0.048 176.241 176.300 -0.019 0.000 1.026 60 R CA 1.173 57.263 56.100 -0.017 0.000 0.846 60 R CB -1.225 29.069 30.300 -0.011 0.000 2.375 60 R HN 0.919 nan 8.270 nan 0.000 0.497 61 G N 1.561 110.345 108.800 -0.027 0.000 3.453 61 G HA2 0.526 4.485 3.960 -0.001 0.000 0.165 61 G HA3 0.526 4.485 3.960 -0.001 0.000 0.165 61 G C 0.345 175.222 174.900 -0.038 0.000 1.220 61 G CA 0.022 45.106 45.100 -0.026 0.000 1.305 61 G HN 0.665 nan 8.290 nan 0.000 0.695 62 G N -0.421 108.345 108.800 -0.057 0.000 2.514 62 G HA2 0.483 4.443 3.960 -0.001 0.000 0.245 62 G HA3 0.483 4.443 3.960 -0.001 0.000 0.245 62 G C -0.431 174.368 174.900 -0.168 0.000 1.488 62 G CA 0.291 45.336 45.100 -0.091 0.000 1.063 62 G HN 0.619 nan 8.290 nan 0.000 0.557 63 K N -1.215 118.982 120.400 -0.338 0.000 2.426 63 K HA 0.574 4.894 4.320 -0.001 0.000 0.251 63 K C -0.908 175.186 176.600 -0.843 0.000 0.941 63 K CA -0.590 55.391 56.287 -0.509 0.000 0.808 63 K CB 1.583 33.794 32.500 -0.482 0.000 1.265 63 K HN 0.292 nan 8.250 nan 0.000 0.432 64 I N 3.490 123.695 120.570 -0.608 0.000 2.392 64 I HA 0.443 4.613 4.170 -0.001 0.000 0.295 64 I C -0.465 175.363 176.117 -0.482 0.000 0.985 64 I CA -0.750 60.267 61.300 -0.472 0.000 1.221 64 I CB 0.937 38.828 38.000 -0.180 0.000 1.366 64 I HN 0.355 nan 8.210 nan 0.000 0.467 65 W N 5.413 126.708 121.300 -0.008 0.000 2.736 65 W HA 0.548 5.208 4.660 -0.001 0.000 0.335 65 W C -0.850 175.585 176.519 -0.140 0.000 1.059 65 W CA -0.914 56.379 57.345 -0.086 0.000 1.226 65 W CB 1.870 31.265 29.460 -0.109 0.000 1.416 65 W HN 0.129 nan 8.180 nan 0.000 0.505 66 V N 0.884 120.829 119.914 0.052 0.000 2.349 66 V HA 0.518 4.638 4.120 -0.001 0.000 0.284 66 V C 0.154 176.204 176.094 -0.074 0.000 1.014 66 V CA -1.104 61.162 62.300 -0.056 0.000 0.826 66 V CB 1.322 33.103 31.823 -0.071 0.000 1.009 66 V HN 0.620 nan 8.190 nan 0.000 0.431 67 R N 4.711 125.164 120.500 -0.078 0.000 2.568 67 R HA 0.450 4.790 4.340 -0.001 0.000 0.288 67 R C 0.047 176.332 176.300 -0.025 0.000 1.077 67 R CA -0.065 55.985 56.100 -0.083 0.000 1.102 67 R CB 0.206 30.461 30.300 -0.074 0.000 1.278 67 R HN 0.858 nan 8.270 nan 0.000 0.560 68 I N -3.215 117.352 120.570 -0.006 0.000 3.145 68 I HA 0.658 4.828 4.170 -0.001 0.000 0.313 68 I C -1.116 175.089 176.117 0.146 0.000 1.122 68 I CA -1.582 59.743 61.300 0.042 0.000 0.987 68 I CB 1.819 39.821 38.000 0.002 0.000 1.236 68 I HN -0.082 nan 8.210 nan 0.000 0.453 69 F N 4.163 124.081 119.950 -0.054 0.000 2.652 69 F HA 0.687 5.214 4.527 -0.001 0.000 0.320 69 F C -3.005 172.760 175.800 -0.059 0.000 1.115 69 F CA -1.151 56.816 58.000 -0.056 0.000 1.053 69 F CB 1.857 40.816 39.000 -0.067 0.000 1.297 69 F HN 0.423 nan 8.300 nan 0.000 0.471 70 P HA 0.367 nan 4.420 nan 0.000 0.276 70 P C -1.209 175.523 177.300 -0.947 0.000 1.252 70 P CA 0.207 62.908 63.100 -0.665 0.000 0.802 70 P CB 2.287 33.775 31.700 -0.354 0.000 1.035 71 D N -0.636 119.456 120.400 -0.513 0.000 2.630 71 D HA 0.015 4.655 4.640 -0.001 0.000 0.137 71 D C -0.143 175.991 176.300 -0.276 0.000 1.483 71 D CA -0.006 53.757 54.000 -0.395 0.000 1.490 71 D CB -0.181 40.466 40.800 -0.255 0.000 1.894 71 D HN 0.345 nan 8.370 nan 0.000 0.269 72 K N 3.029 123.267 120.400 -0.269 0.000 2.366 72 K HA 0.080 4.399 4.320 -0.001 0.000 0.272 72 K C -2.410 174.083 176.600 -0.180 0.000 1.151 72 K CA -0.420 55.708 56.287 -0.265 0.000 1.173 72 K CB 0.208 32.438 32.500 -0.450 0.000 0.853 72 K HN 0.042 nan 8.250 nan 0.000 0.473 73 P HA -0.022 nan 4.420 nan 0.000 0.273 73 P C -0.763 176.648 177.300 0.186 0.000 1.258 73 P CA -0.298 62.849 63.100 0.077 0.000 0.802 73 P CB 0.570 32.310 31.700 0.068 0.000 1.040 74 V N -0.409 119.666 119.914 0.268 0.000 2.509 74 V HA 0.299 4.419 4.120 -0.001 0.000 0.289 74 V C -0.218 176.006 176.094 0.217 0.000 1.026 74 V CA -0.583 61.925 62.300 0.347 0.000 0.872 74 V CB 1.260 33.308 31.823 0.376 0.000 1.017 74 V HN 0.632 nan 8.190 nan 0.000 0.436 75 T N 2.070 116.731 114.554 0.180 0.000 2.795 75 T HA 0.829 5.179 4.350 -0.001 0.000 0.282 75 T C -0.555 174.181 174.700 0.058 0.000 0.980 75 T CA -0.657 61.505 62.100 0.105 0.000 1.012 75 T CB 1.751 70.673 68.868 0.090 0.000 0.936 75 T HN 0.291 nan 8.240 nan 0.000 0.457 76 V N 2.598 122.533 119.914 0.036 0.000 2.823 76 V HA 0.647 4.767 4.120 -0.001 0.000 0.312 76 V C 0.055 176.149 176.094 0.001 0.000 1.072 76 V CA -1.255 61.048 62.300 0.005 0.000 0.937 76 V CB 2.003 33.825 31.823 -0.002 0.000 1.013 76 V HN 0.952 nan 8.190 nan 0.000 0.430 77 R N 4.259 124.752 120.500 -0.011 0.000 2.265 77 R HA 0.453 4.793 4.340 -0.001 0.000 0.314 77 R C -1.766 174.527 176.300 -0.012 0.000 1.053 77 R CA -1.082 55.012 56.100 -0.010 0.000 0.931 77 R CB 0.731 31.022 30.300 -0.015 0.000 1.024 77 R HN 0.492 nan 8.270 nan 0.000 0.457 78 P HA -0.074 nan 4.420 nan 0.000 0.202 78 P C -0.213 177.079 177.300 -0.012 0.000 1.149 78 P CA 2.028 65.122 63.100 -0.010 0.000 0.931 78 P CB 0.288 31.984 31.700 -0.007 0.000 0.762 79 A N -3.536 119.277 122.820 -0.011 0.000 2.692 79 A HA 0.158 4.477 4.320 -0.001 0.000 0.175 79 A C 0.667 178.245 177.584 -0.010 0.000 1.537 79 A CA -0.129 51.901 52.037 -0.012 0.000 1.134 79 A CB -0.230 18.763 19.000 -0.011 0.000 1.419 79 A HN 0.130 nan 8.150 nan 0.000 0.514 80 E N 0.075 120.270 120.200 -0.008 0.000 3.136 80 E HA 0.380 4.729 4.350 -0.001 0.000 0.271 80 E C 1.127 177.723 176.600 -0.008 0.000 1.454 80 E CA 0.554 56.950 56.400 -0.007 0.000 1.194 80 E CB -0.011 29.687 29.700 -0.005 0.000 1.175 80 E HN 0.207 nan 8.360 nan 0.000 0.726 81 T N -0.549 114.001 114.554 -0.007 0.000 5.193 81 T HA 0.174 4.523 4.350 -0.001 0.000 0.380 81 T C -0.241 174.454 174.700 -0.007 0.000 1.047 81 T CA 0.086 62.182 62.100 -0.007 0.000 0.901 81 T CB 0.093 68.957 68.868 -0.006 0.000 1.613 81 T HN 0.259 nan 8.240 nan 0.000 0.435 82 R N 0.705 121.201 120.500 -0.007 0.000 2.576 82 R HA 0.338 4.677 4.340 -0.001 0.000 0.283 82 R C -0.009 176.289 176.300 -0.003 0.000 1.493 82 R CA -0.324 55.772 56.100 -0.006 0.000 1.170 82 R CB 0.958 31.252 30.300 -0.009 0.000 1.189 82 R HN 0.456 nan 8.270 nan 0.000 0.542 83 M N 0.327 119.927 119.600 -0.001 0.000 2.447 83 M HA 0.306 4.786 4.480 -0.001 0.000 0.266 83 M C 0.572 176.874 176.300 0.004 0.000 1.120 83 M CA 1.040 56.341 55.300 0.002 0.000 1.166 83 M CB 0.900 33.502 32.600 0.003 0.000 1.349 83 M HN 0.544 nan 8.290 nan 0.000 0.463 84 G N -1.195 107.608 108.800 0.005 0.000 2.782 84 G HA2 0.518 4.477 3.960 -0.001 0.000 0.304 84 G HA3 0.518 4.477 3.960 -0.001 0.000 0.304 84 G C -1.355 173.550 174.900 0.008 0.000 1.315 84 G CA -0.160 44.945 45.100 0.008 0.000 0.791 84 G HN 0.343 nan 8.290 nan 0.000 0.519 85 S N -0.818 114.891 115.700 0.014 0.000 2.603 85 S HA 0.616 5.085 4.470 -0.001 0.000 0.268 85 S C 0.945 175.561 174.600 0.026 0.000 1.317 85 S CA 0.234 58.444 58.200 0.018 0.000 1.012 85 S CB 1.069 64.286 63.200 0.027 0.000 0.926 85 S HN 1.402 nan 8.310 nan 0.000 0.539 86 G N 0.915 109.733 108.800 0.030 0.000 2.683 86 G HA2 0.265 4.225 3.960 -0.001 0.000 0.260 86 G HA3 0.265 4.225 3.960 -0.001 0.000 0.260 86 G C 0.633 175.561 174.900 0.047 0.000 1.238 86 G CA -0.651 44.470 45.100 0.035 0.000 0.934 86 G HN 0.645 nan 8.290 nan 0.000 0.534 87 K N -0.214 120.213 120.400 0.046 0.000 1.995 87 K HA 0.104 4.423 4.320 -0.001 0.000 0.207 87 K C 1.846 178.490 176.600 0.073 0.000 1.041 87 K CA 1.422 57.740 56.287 0.053 0.000 0.942 87 K CB -0.478 32.047 32.500 0.043 0.000 0.731 87 K HN 1.057 nan 8.250 nan 0.000 0.439 88 G N -0.642 108.210 108.800 0.087 0.000 2.260 88 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.179 88 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.179 88 G C 0.703 175.695 174.900 0.154 0.000 1.002 88 G CA 0.321 45.493 45.100 0.122 0.000 0.677 88 G HN 0.226 nan 8.290 nan 0.000 0.486 89 S N 0.447 116.215 115.700 0.114 0.000 2.900 89 S HA 0.276 4.745 4.470 -0.001 0.000 0.253 89 S C -0.614 173.991 174.600 0.009 0.000 1.029 89 S CA 0.510 58.775 58.200 0.109 0.000 1.096 89 S CB 0.771 64.048 63.200 0.129 0.000 1.067 89 S HN 0.301 nan 8.310 nan 0.000 0.610 90 P HA -0.144 nan 4.420 nan 0.000 0.214 90 P C 1.371 178.618 177.300 -0.089 0.000 1.163 90 P CA 1.464 64.545 63.100 -0.032 0.000 0.883 90 P CB 0.168 31.863 31.700 -0.008 0.000 0.788 91 E N -3.695 116.461 120.200 -0.072 0.000 2.152 91 E HA 0.146 4.495 4.350 -0.001 0.000 0.195 91 E C 0.469 176.931 176.600 -0.230 0.000 0.934 91 E CA 0.670 57.004 56.400 -0.110 0.000 0.869 91 E CB -0.196 29.500 29.700 -0.008 0.000 0.842 91 E HN 0.184 nan 8.360 nan 0.000 0.472 92 Y N -2.290 117.932 120.300 -0.130 0.000 2.651 92 Y HA 0.364 4.914 4.550 -0.000 0.000 0.356 92 Y C -1.711 174.133 175.900 -0.093 0.000 1.502 92 Y CA -1.290 56.608 58.100 -0.337 0.000 1.089 92 Y CB 0.437 38.619 38.460 -0.463 0.000 3.734 92 Y HN 0.183 nan 8.280 nan 0.000 0.278 93 W N 1.494 122.968 121.300 0.290 0.000 3.118 93 W HA 0.757 5.417 4.660 -0.001 0.000 0.328 93 W C -1.521 175.009 176.519 0.018 0.000 1.239 93 W CA -0.870 56.540 57.345 0.109 0.000 1.176 93 W CB 0.222 29.708 29.460 0.043 0.000 1.433 93 W HN 0.578 nan 8.180 nan 0.000 0.562 94 V N -1.735 118.330 119.914 0.252 0.000 3.247 94 V HA 1.023 5.143 4.120 -0.001 0.000 0.310 94 V C -0.449 175.571 176.094 -0.125 0.000 1.409 94 V CA -0.484 61.858 62.300 0.069 0.000 1.013 94 V CB 0.660 32.538 31.823 0.091 0.000 1.118 94 V HN 1.783 nan 8.190 nan 0.000 0.480 95 A N -0.453 122.229 122.820 -0.230 0.000 5.139 95 A HA 0.940 5.260 4.320 -0.001 0.000 0.164 95 A C -0.702 176.670 177.584 -0.353 0.000 0.803 95 A CA 0.217 52.070 52.037 -0.307 0.000 1.038 95 A CB 0.717 19.579 19.000 -0.230 0.000 2.123 95 A HN 2.425 nan 8.150 nan 0.000 0.998 96 V N -1.415 118.357 119.914 -0.238 0.000 2.612 96 V HA 0.708 4.828 4.120 -0.001 0.000 0.301 96 V C -1.132 174.907 176.094 -0.091 0.000 1.059 96 V CA -0.553 61.633 62.300 -0.190 0.000 0.886 96 V CB 1.047 32.738 31.823 -0.219 0.000 1.007 96 V HN 0.845 nan 8.190 nan 0.000 0.426 97 V N 4.964 124.854 119.914 -0.040 0.000 2.192 97 V HA 0.352 4.471 4.120 -0.001 0.000 0.264 97 V C 0.594 176.700 176.094 0.020 0.000 1.155 97 V CA -0.482 61.820 62.300 0.003 0.000 1.005 97 V CB -0.051 31.791 31.823 0.031 0.000 1.201 97 V HN 0.920 nan 8.190 nan 0.000 0.468 98 K N 4.574 124.982 120.400 0.013 0.000 2.202 98 K HA 0.346 4.665 4.320 -0.001 0.000 0.264 98 K C -2.280 174.347 176.600 0.046 0.000 1.010 98 K CA -1.472 54.832 56.287 0.029 0.000 0.940 98 K CB 0.699 33.217 32.500 0.030 0.000 0.983 98 K HN 0.286 nan 8.250 nan 0.000 0.475 99 P HA -0.076 nan 4.420 nan 0.000 0.271 99 P C 0.554 177.886 177.300 0.052 0.000 1.233 99 P CA 0.435 63.566 63.100 0.051 0.000 0.789 99 P CB 0.670 32.398 31.700 0.047 0.000 0.951 100 G N 0.276 109.106 108.800 0.050 0.000 2.268 100 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.240 100 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.240 100 G C 0.403 175.333 174.900 0.049 0.000 1.010 100 G CA 0.168 45.295 45.100 0.045 0.000 0.618 100 G HN 0.804 nan 8.290 nan 0.000 0.516 101 R N 0.546 121.080 120.500 0.056 0.000 2.500 101 R HA 0.713 5.053 4.340 -0.001 0.000 0.275 101 R C 0.212 176.552 176.300 0.068 0.000 1.051 101 R CA -0.642 55.493 56.100 0.058 0.000 1.088 101 R CB 0.621 30.955 30.300 0.057 0.000 1.063 101 R HN 0.349 nan 8.270 nan 0.000 0.511 102 I N 4.266 124.878 120.570 0.070 0.000 2.499 102 I HA 0.103 4.273 4.170 -0.001 0.000 0.296 102 I C -0.111 176.066 176.117 0.099 0.000 0.992 102 I CA -0.365 60.990 61.300 0.091 0.000 1.297 102 I CB 0.969 39.023 38.000 0.092 0.000 1.410 102 I HN 0.740 nan 8.210 nan 0.000 0.507 103 L N 5.444 126.757 121.223 0.150 0.000 3.468 103 L HA 0.265 4.605 4.340 -0.001 0.000 0.181 103 L C -0.475 176.474 176.870 0.132 0.000 1.344 103 L CA -0.549 54.384 54.840 0.155 0.000 1.236 103 L CB -0.458 41.788 42.059 0.312 0.000 1.635 103 L HN 0.408 nan 8.230 nan 0.000 0.759 104 Y N 0.891 121.254 120.300 0.105 0.000 2.300 104 Y HA 0.327 4.876 4.550 -0.001 0.000 0.328 104 Y C -0.269 175.732 175.900 0.168 0.000 1.270 104 Y CA -0.548 57.624 58.100 0.120 0.000 1.352 104 Y CB 0.516 39.035 38.460 0.099 0.000 1.286 104 Y HN 0.139 nan 8.280 nan 0.000 0.536 105 E N 2.391 122.798 120.200 0.344 0.000 2.290 105 E HA 0.496 4.845 4.350 -0.001 0.000 0.274 105 E C -1.528 175.267 176.600 0.325 0.000 0.889 105 E CA -0.630 55.996 56.400 0.377 0.000 0.760 105 E CB 2.225 32.223 29.700 0.497 0.000 1.206 105 E HN 0.271 nan 8.360 nan 0.000 0.419 106 I N 1.524 122.278 120.570 0.307 0.000 2.647 106 I HA 0.552 4.722 4.170 -0.001 0.000 0.295 106 I C -0.112 176.163 176.117 0.262 0.000 1.078 106 I CA -0.537 60.880 61.300 0.196 0.000 1.048 106 I CB 1.591 39.672 38.000 0.136 0.000 1.239 106 I HN 0.516 nan 8.210 nan 0.000 0.421 107 S N 2.284 118.095 115.700 0.185 0.000 2.661 107 S HA 0.665 5.135 4.470 -0.001 0.000 0.268 107 S C 0.300 174.982 174.600 0.137 0.000 1.162 107 S CA 0.378 58.717 58.200 0.231 0.000 0.817 107 S CB 1.500 64.923 63.200 0.372 0.000 1.141 107 S HN 1.385 nan 8.310 nan 0.000 0.477 108 G N -0.457 108.430 108.800 0.144 0.000 2.162 108 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.260 108 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.260 108 G C 0.329 175.269 174.900 0.066 0.000 0.976 108 G CA 0.964 46.122 45.100 0.097 0.000 0.655 108 G HN 1.766 nan 8.290 nan 0.000 0.533 109 V N -3.623 116.334 119.914 0.071 0.000 3.156 109 V HA 1.002 5.122 4.120 -0.001 0.000 0.311 109 V C 0.807 176.935 176.094 0.057 0.000 1.208 109 V CA -0.380 61.947 62.300 0.045 0.000 1.063 109 V CB 1.067 32.901 31.823 0.018 0.000 1.098 109 V HN 1.709 nan 8.190 nan 0.000 0.452 110 A N 0.236 123.075 122.820 0.031 0.000 2.281 110 A HA 0.397 4.716 4.320 -0.001 0.000 0.271 110 A C 1.165 178.759 177.584 0.017 0.000 1.196 110 A CA 0.604 52.662 52.037 0.035 0.000 0.807 110 A CB -0.219 18.790 19.000 0.015 0.000 1.138 110 A HN 1.184 nan 8.150 nan 0.000 0.506 111 E N -0.322 119.892 120.200 0.024 0.000 2.140 111 E HA -0.153 4.197 4.350 -0.001 0.000 0.191 111 E C 1.227 177.744 176.600 -0.138 0.000 0.973 111 E CA 0.862 57.237 56.400 -0.041 0.000 0.829 111 E CB -0.360 29.417 29.700 0.128 0.000 0.781 111 E HN 0.744 nan 8.360 nan 0.000 0.466 112 N N 1.954 120.614 118.700 -0.066 0.000 2.135 112 N HA -0.175 4.564 4.740 -0.001 0.000 0.186 112 N C 2.039 177.488 175.510 -0.102 0.000 1.027 112 N CA 1.089 54.092 53.050 -0.078 0.000 0.849 112 N CB -0.466 37.996 38.487 -0.041 0.000 1.002 112 N HN 0.233 nan 8.380 nan 0.000 0.425 113 I N 1.484 122.008 120.570 -0.077 0.000 2.361 113 I HA -0.055 4.115 4.170 -0.001 0.000 0.251 113 I C 2.067 178.127 176.117 -0.095 0.000 1.133 113 I CA 0.750 62.007 61.300 -0.072 0.000 1.413 113 I CB -0.510 37.464 38.000 -0.043 0.000 1.073 113 I HN 0.297 nan 8.210 nan 0.000 0.424 114 A N -0.192 122.549 122.820 -0.131 0.000 2.218 114 A HA 0.037 4.356 4.320 -0.001 0.000 0.209 114 A C 2.391 179.844 177.584 -0.219 0.000 1.168 114 A CA 0.591 52.535 52.037 -0.155 0.000 0.804 114 A CB -0.515 18.377 19.000 -0.180 0.000 0.834 114 A HN 0.466 nan 8.150 nan 0.000 0.482 115 R N 0.470 120.819 120.500 -0.252 0.000 2.087 115 R HA -0.033 4.307 4.340 -0.001 0.000 0.216 115 R C 2.323 178.436 176.300 -0.312 0.000 1.114 115 R CA 1.005 56.908 56.100 -0.328 0.000 1.002 115 R CB -0.232 29.897 30.300 -0.286 0.000 0.903 115 R HN 0.562 nan 8.270 nan 0.000 0.445 116 R N -0.011 120.364 120.500 -0.209 0.000 2.148 116 R HA 0.100 4.440 4.340 -0.001 0.000 0.223 116 R C 1.959 178.170 176.300 -0.148 0.000 1.088 116 R CA 1.153 57.150 56.100 -0.172 0.000 0.985 116 R CB -0.404 29.823 30.300 -0.121 0.000 0.880 116 R HN 0.143 nan 8.270 nan 0.000 0.451 117 A N 1.530 124.273 122.820 -0.128 0.000 1.902 117 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 117 A C 2.323 179.837 177.584 -0.116 0.000 1.181 117 A CA 1.601 53.580 52.037 -0.097 0.000 0.623 117 A CB -0.458 18.503 19.000 -0.065 0.000 0.818 117 A HN 0.180 nan 8.150 nan 0.000 0.443 118 V N -0.271 119.565 119.914 -0.129 0.000 2.809 118 V HA -0.123 3.996 4.120 -0.001 0.000 0.256 118 V C 2.889 178.871 176.094 -0.188 0.000 1.080 118 V CA 1.323 63.539 62.300 -0.139 0.000 1.102 118 V CB -1.203 30.604 31.823 -0.027 0.000 0.705 118 V HN 0.615 nan 8.190 nan 0.000 0.475 119 A N 0.975 123.672 122.820 -0.205 0.000 1.841 119 A HA -0.213 4.107 4.320 -0.001 0.000 0.216 119 A C 2.061 179.558 177.584 -0.144 0.000 1.199 119 A CA 2.239 54.166 52.037 -0.184 0.000 0.621 119 A CB -0.626 18.267 19.000 -0.179 0.000 0.835 119 A HN 0.417 nan 8.150 nan 0.000 0.445 120 I N 0.398 120.890 120.570 -0.129 0.000 2.264 120 I HA -0.232 3.938 4.170 -0.001 0.000 0.248 120 I C 2.836 178.875 176.117 -0.130 0.000 1.111 120 I CA 1.366 62.602 61.300 -0.107 0.000 1.382 120 I CB -0.639 37.309 38.000 -0.086 0.000 1.060 120 I HN 0.324 nan 8.210 nan 0.000 0.418 121 A N 0.218 122.925 122.820 -0.189 0.000 2.019 121 A HA -0.086 4.234 4.320 -0.001 0.000 0.219 121 A C 2.487 179.892 177.584 -0.297 0.000 1.164 121 A CA 1.750 53.603 52.037 -0.307 0.000 0.644 121 A CB -0.905 17.767 19.000 -0.548 0.000 0.805 121 A HN 0.411 nan 8.150 nan 0.000 0.449 122 A N -1.088 121.605 122.820 -0.213 0.000 2.016 122 A HA 0.022 4.342 4.320 -0.001 0.000 0.217 122 A C 2.374 179.907 177.584 -0.084 0.000 1.162 122 A CA 1.719 53.675 52.037 -0.135 0.000 0.662 122 A CB -0.679 18.265 19.000 -0.095 0.000 0.812 122 A HN 0.524 nan 8.150 nan 0.000 0.450 123 S N -0.441 115.209 115.700 -0.084 0.000 2.402 123 S HA -0.117 4.353 4.470 -0.001 0.000 0.229 123 S C 1.886 176.460 174.600 -0.042 0.000 1.021 123 S CA 1.311 59.478 58.200 -0.055 0.000 0.974 123 S CB -0.222 62.944 63.200 -0.055 0.000 0.800 123 S HN 0.450 nan 8.310 nan 0.000 0.484 124 K N 0.627 120.996 120.400 -0.051 0.000 2.217 124 K HA 0.112 4.431 4.320 -0.001 0.000 0.202 124 K C 0.483 177.078 176.600 -0.008 0.000 1.051 124 K CA 0.377 56.647 56.287 -0.027 0.000 0.952 124 K CB -0.319 32.167 32.500 -0.024 0.000 0.736 124 K HN 0.410 nan 8.250 nan 0.000 0.453 125 M N 2.488 122.081 119.600 -0.012 0.000 2.188 125 M HA 0.065 4.545 4.480 -0.001 0.000 0.354 125 M C -1.289 175.020 176.300 0.016 0.000 1.342 125 M CA -2.093 53.218 55.300 0.018 0.000 1.117 125 M CB 0.326 32.941 32.600 0.026 0.000 1.670 125 M HN -0.171 nan 8.290 nan 0.000 0.466 126 P HA 0.011 nan 4.420 nan 0.000 0.221 126 P C 0.340 177.656 177.300 0.027 0.000 1.150 126 P CA 1.053 64.167 63.100 0.023 0.000 0.800 126 P CB 0.440 32.158 31.700 0.030 0.000 0.787 127 I N 1.414 122.007 120.570 0.038 0.000 2.488 127 I HA 0.182 4.351 4.170 -0.001 0.000 0.299 127 I C 1.294 177.432 176.117 0.036 0.000 0.984 127 I CA -1.451 59.873 61.300 0.041 0.000 1.250 127 I CB 0.950 38.982 38.000 0.053 0.000 1.389 127 I HN 0.012 nan 8.210 nan 0.000 0.488 128 R N 2.812 123.332 120.500 0.033 0.000 2.698 128 R HA 0.262 4.602 4.340 -0.001 0.000 0.266 128 R C -0.296 176.030 176.300 0.043 0.000 1.026 128 R CA -0.205 55.915 56.100 0.032 0.000 1.102 128 R CB -0.205 30.114 30.300 0.031 0.000 0.978 128 R HN 0.743 nan 8.270 nan 0.000 0.436 129 T N -0.740 113.841 114.554 0.045 0.000 2.887 129 T HA 0.248 4.598 4.350 -0.001 0.000 0.288 129 T C -0.644 174.107 174.700 0.085 0.000 1.021 129 T CA -1.022 61.116 62.100 0.065 0.000 1.000 129 T CB 2.029 70.930 68.868 0.056 0.000 1.034 129 T HN 0.721 nan 8.240 nan 0.000 0.467 130 Q N 1.749 121.612 119.800 0.106 0.000 2.322 130 Q HA 0.522 4.862 4.340 -0.001 0.000 0.265 130 Q C -1.660 174.452 176.000 0.188 0.000 0.985 130 Q CA -0.960 54.918 55.803 0.125 0.000 0.849 130 Q CB 1.167 29.957 28.738 0.086 0.000 1.274 130 Q HN 0.696 nan 8.270 nan 0.000 0.449 131 F N 6.067 126.045 119.950 0.048 0.000 2.410 131 F HA 0.455 4.981 4.527 -0.001 0.000 0.348 131 F C -0.516 175.334 175.800 0.084 0.000 1.106 131 F CA -0.595 57.446 58.000 0.068 0.000 1.163 131 F CB 0.436 39.471 39.000 0.058 0.000 1.129 131 F HN 0.566 nan 8.300 nan 0.000 0.516 132 I N 4.596 124.818 120.570 -0.581 0.000 3.595 132 I HA 0.575 4.745 4.170 -0.001 0.000 0.289 132 I C -0.616 175.106 176.117 -0.659 0.000 1.145 132 I CA -0.848 60.170 61.300 -0.470 0.000 1.071 132 I CB 1.985 39.867 38.000 -0.195 0.000 1.364 132 I HN 0.706 nan 8.210 nan 0.000 0.486 133 I N -1.041 119.288 120.570 -0.401 0.000 3.489 133 I HA 0.395 4.564 4.170 -0.001 0.000 0.273 133 I C 0.123 176.012 176.117 -0.381 0.000 0.979 133 I CA 0.136 61.134 61.300 -0.503 0.000 2.160 133 I CB 1.407 39.131 38.000 -0.460 0.000 1.637 133 I HN 0.803 nan 8.210 nan 0.000 0.449 134 S N -0.962 114.575 115.700 -0.272 0.000 2.930 134 S HA 0.690 5.160 4.470 -0.001 0.000 0.306 134 S C -0.614 173.911 174.600 -0.125 0.000 1.238 134 S CA 0.027 58.117 58.200 -0.183 0.000 1.000 134 S CB 0.815 63.896 63.200 -0.197 0.000 1.342 134 S HN 1.107 nan 8.310 nan 0.000 0.575 135 G N 0.000 108.742 108.800 -0.097 0.000 5.446 135 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 135 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 135 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 135 G HN 0.000 nan 8.290 nan 0.000 0.925