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 3ccm_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWKNPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKG 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 0.000 177.618 177.584 0.056 0.000 1.274 1 A CA 0.000 52.063 52.037 0.043 0.000 0.836 1 A CB 0.000 19.026 19.000 0.044 0.000 0.831 2 R N 0.948 121.492 120.500 0.073 0.000 2.623 2 R HA 0.386 4.726 4.340 0.000 0.000 0.271 2 R C 0.794 177.177 176.300 0.139 0.000 1.043 2 R CA 0.658 56.810 56.100 0.086 0.000 1.083 2 R CB 0.528 30.869 30.300 0.068 0.000 0.974 2 R HN 0.901 nan 8.270 nan 0.000 0.436 3 S N 1.410 117.188 115.700 0.130 0.000 2.603 3 S HA 0.223 4.694 4.470 0.000 0.000 0.268 3 S C 1.233 175.922 174.600 0.149 0.000 1.317 3 S CA -0.350 57.920 58.200 0.117 0.000 1.012 3 S CB 1.738 65.056 63.200 0.196 0.000 0.926 3 S HN 0.685 nan 8.310 nan 0.000 0.539 4 A N 0.919 123.693 122.820 -0.076 0.000 1.972 4 A HA 0.016 4.336 4.320 0.000 0.000 0.219 4 A C 1.753 179.354 177.584 0.029 0.000 1.169 4 A CA 1.173 53.153 52.037 -0.096 0.000 0.635 4 A CB -1.316 17.481 19.000 -0.338 0.000 0.810 4 A HN 0.932 nan 8.150 nan 0.000 0.446 5 Y N 1.067 121.455 120.300 0.146 0.000 2.224 5 Y HA -0.235 4.315 4.550 0.000 0.000 0.289 5 Y C 3.038 179.005 175.900 0.111 0.000 1.146 5 Y CA 1.293 59.456 58.100 0.105 0.000 1.182 5 Y CB -0.410 38.083 38.460 0.054 0.000 0.983 5 Y HN 0.485 nan 8.280 nan 0.000 0.524 6 S N -0.508 115.335 115.700 0.239 0.000 2.440 6 S HA -0.252 4.218 4.470 0.000 0.000 0.238 6 S C 1.513 176.104 174.600 -0.015 0.000 1.010 6 S CA 1.247 59.487 58.200 0.067 0.000 0.972 6 S CB -0.907 62.264 63.200 -0.047 0.000 0.774 6 S HN 0.508 nan 8.310 nan 0.000 0.501 7 Y N 1.346 121.685 120.300 0.065 0.000 2.286 7 Y HA 0.284 4.834 4.550 0.000 0.000 0.293 7 Y C 2.251 178.205 175.900 0.088 0.000 1.124 7 Y CA 0.473 58.605 58.100 0.054 0.000 1.178 7 Y CB -0.376 38.097 38.460 0.023 0.000 1.010 7 Y HN 0.251 nan 8.280 nan 0.000 0.536 8 I N -0.321 120.414 120.570 0.275 0.000 2.315 8 I HA -0.279 3.891 4.170 0.000 0.000 0.248 8 I C 2.611 178.909 176.117 0.302 0.000 1.117 8 I CA 1.268 62.736 61.300 0.281 0.000 1.404 8 I CB -0.322 37.829 38.000 0.252 0.000 1.071 8 I HN 0.099 nan 8.210 nan 0.000 0.419 9 R N 1.242 121.862 120.500 0.200 0.000 2.070 9 R HA -0.249 4.091 4.340 0.000 0.000 0.233 9 R C 1.957 178.347 176.300 0.150 0.000 1.137 9 R CA 2.411 58.604 56.100 0.155 0.000 0.945 9 R CB -0.325 30.023 30.300 0.080 0.000 0.845 9 R HN 0.268 nan 8.270 nan 0.000 0.430 10 D N -0.602 119.845 120.400 0.078 0.000 2.178 10 D HA -0.111 4.529 4.640 0.000 0.000 0.201 10 D C 1.671 178.001 176.300 0.049 0.000 0.980 10 D CA 1.310 55.330 54.000 0.032 0.000 0.842 10 D CB 0.065 40.834 40.800 -0.052 0.000 0.948 10 D HN 0.441 nan 8.370 nan 0.000 0.472 11 A N -0.424 122.442 122.820 0.076 0.000 1.898 11 A HA -0.103 4.217 4.320 0.000 0.000 0.216 11 A C 1.723 179.249 177.584 -0.096 0.000 1.181 11 A CA 0.806 52.836 52.037 -0.012 0.000 0.620 11 A CB -1.137 17.857 19.000 -0.011 0.000 0.819 11 A HN 0.452 nan 8.150 nan 0.000 0.442 12 W N 0.472 121.792 121.300 0.033 0.000 2.825 12 W HA 0.083 4.743 4.660 -0.000 0.000 0.243 12 W C 1.895 178.433 176.519 0.032 0.000 1.293 12 W CA 0.896 58.264 57.345 0.037 0.000 1.403 12 W CB 0.159 29.640 29.460 0.036 0.000 1.134 12 W HN 0.288 nan 8.180 nan 0.000 0.666 13 K N -0.136 120.357 120.400 0.155 0.000 2.217 13 K HA -0.036 4.284 4.320 0.000 0.000 0.202 13 K C 0.289 176.925 176.600 0.060 0.000 1.051 13 K CA 0.753 57.103 56.287 0.106 0.000 0.952 13 K CB -0.062 32.476 32.500 0.064 0.000 0.736 13 K HN 0.008 nan 8.250 nan 0.000 0.453 14 N N 0.780 119.482 118.700 0.005 0.000 2.752 14 N HA 0.099 4.839 4.740 0.000 0.000 0.260 14 N C -2.382 173.066 175.510 -0.103 0.000 1.562 14 N CA -0.881 52.152 53.050 -0.028 0.000 0.788 14 N CB 1.465 39.935 38.487 -0.029 0.000 1.192 14 N HN -0.027 nan 8.380 nan 0.000 0.503 15 P HA -0.081 nan 4.420 nan 0.000 0.226 15 P C 1.098 178.290 177.300 -0.180 0.000 1.146 15 P CA 0.922 63.855 63.100 -0.278 0.000 0.773 15 P CB 0.267 31.840 31.700 -0.212 0.000 0.772 16 G N -1.281 107.462 108.800 -0.094 0.000 3.088 16 G HA2 0.050 4.010 3.960 0.000 0.000 0.217 16 G HA3 0.050 4.010 3.960 0.000 0.000 0.217 16 G C -0.022 174.836 174.900 -0.071 0.000 1.159 16 G CA -0.053 45.009 45.100 -0.064 0.000 0.760 16 G HN 0.184 nan 8.290 nan 0.000 0.550 17 D N -0.645 119.702 120.400 -0.087 0.000 2.419 17 D HA 0.529 5.169 4.640 0.000 0.000 0.234 17 D C 0.900 177.145 176.300 -0.092 0.000 1.014 17 D CA 0.612 54.566 54.000 -0.077 0.000 0.919 17 D CB 1.831 42.597 40.800 -0.057 0.000 1.366 17 D HN 0.267 nan 8.370 nan 0.000 0.490 18 G N 0.765 109.519 108.800 -0.077 0.000 2.569 18 G HA2 -0.330 3.630 3.960 0.000 0.000 0.259 18 G HA3 -0.330 3.630 3.960 0.000 0.000 0.259 18 G C 0.775 175.624 174.900 -0.085 0.000 1.263 18 G CA 0.364 45.420 45.100 -0.073 0.000 0.928 18 G HN 0.537 nan 8.290 nan 0.000 0.572 19 Q N -0.838 118.916 119.800 -0.076 0.000 2.170 19 Q HA -0.038 4.302 4.340 0.000 0.000 0.203 19 Q C 2.785 178.725 176.000 -0.100 0.000 0.976 19 Q CA 1.516 57.275 55.803 -0.073 0.000 0.858 19 Q CB -0.135 28.574 28.738 -0.049 0.000 0.907 19 Q HN 0.487 nan 8.270 nan 0.000 0.433 20 L N 0.875 122.006 121.223 -0.153 0.000 2.083 20 L HA -0.148 4.192 4.340 0.000 0.000 0.209 20 L C 2.178 178.920 176.870 -0.214 0.000 1.083 20 L CA 1.967 56.657 54.840 -0.249 0.000 0.752 20 L CB -0.865 40.931 42.059 -0.439 0.000 0.899 20 L HN 0.129 nan 8.230 nan 0.000 0.433 21 A N -0.891 121.832 122.820 -0.162 0.000 1.883 21 A HA -0.295 4.025 4.320 0.000 0.000 0.217 21 A C 2.354 179.905 177.584 -0.055 0.000 1.186 21 A CA 1.971 53.942 52.037 -0.110 0.000 0.624 21 A CB -0.733 18.208 19.000 -0.098 0.000 0.822 21 A HN 0.599 nan 8.150 nan 0.000 0.444 22 E N -0.465 119.697 120.200 -0.063 0.000 2.106 22 E HA -0.110 4.240 4.350 0.000 0.000 0.192 22 E C 1.984 178.613 176.600 0.049 0.000 0.984 22 E CA 0.694 57.086 56.400 -0.014 0.000 0.806 22 E CB -0.169 29.496 29.700 -0.059 0.000 0.750 22 E HN 0.613 nan 8.360 nan 0.000 0.458 23 L N 0.680 121.887 121.223 -0.027 0.000 1.994 23 L HA -0.248 4.092 4.340 0.000 0.000 0.208 23 L C 2.747 179.550 176.870 -0.112 0.000 1.071 23 L CA 1.205 56.015 54.840 -0.050 0.000 0.745 23 L CB -0.347 41.676 42.059 -0.060 0.000 0.892 23 L HN 0.258 nan 8.230 nan 0.000 0.431 24 Q N -1.146 118.571 119.800 -0.138 0.000 2.096 24 Q HA -0.284 4.056 4.340 0.000 0.000 0.204 24 Q C 1.839 177.725 176.000 -0.190 0.000 0.982 24 Q CA 1.978 57.646 55.803 -0.225 0.000 0.850 24 Q CB -0.613 28.031 28.738 -0.157 0.000 0.901 24 Q HN 0.618 nan 8.270 nan 0.000 0.422 25 W N 1.833 123.006 121.300 -0.212 0.000 2.342 25 W HA -0.209 4.451 4.660 -0.000 0.000 0.297 25 W C 1.970 178.377 176.519 -0.187 0.000 1.213 25 W CA 1.694 58.941 57.345 -0.164 0.000 1.251 25 W CB 0.076 29.468 29.460 -0.113 0.000 1.136 25 W HN 0.215 nan 8.180 nan 0.000 0.526 26 Q N -0.299 119.476 119.800 -0.042 0.000 2.008 26 Q HA -0.122 4.218 4.340 0.000 0.000 0.196 26 Q C 2.342 178.107 176.000 -0.391 0.000 0.973 26 Q CA 1.483 57.160 55.803 -0.210 0.000 0.826 26 Q CB -0.483 28.246 28.738 -0.016 0.000 0.894 26 Q HN 0.223 nan 8.270 nan 0.000 0.439 27 R N 0.855 121.082 120.500 -0.456 0.000 2.112 27 R HA -0.216 4.124 4.340 0.000 0.000 0.242 27 R C 2.310 177.959 176.300 -1.084 0.000 1.137 27 R CA 1.864 57.503 56.100 -0.768 0.000 0.944 27 R CB -0.295 29.369 30.300 -1.061 0.000 0.857 27 R HN 0.362 nan 8.270 nan 0.000 0.435 28 Q N 0.340 119.495 119.800 -1.075 0.000 2.248 28 Q HA -0.253 4.087 4.340 0.000 0.000 0.208 28 Q C 2.117 177.870 176.000 -0.411 0.000 0.984 28 Q CA 1.506 56.801 55.803 -0.847 0.000 0.875 28 Q CB -0.106 28.317 28.738 -0.524 0.000 0.910 28 Q HN 0.528 nan 8.270 nan 0.000 0.433 29 Q N 0.414 119.966 119.800 -0.413 0.000 2.124 29 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 29 Q C 1.738 177.648 176.000 -0.150 0.000 0.977 29 Q CA 1.196 56.834 55.803 -0.275 0.000 0.850 29 Q CB 0.023 28.541 28.738 -0.367 0.000 0.901 29 Q HN 0.482 nan 8.270 nan 0.000 0.429 30 E N -0.357 119.737 120.200 -0.177 0.000 2.076 30 E HA -0.139 4.211 4.350 0.000 0.000 0.190 30 E C 1.745 178.424 176.600 0.131 0.000 0.979 30 E CA 0.590 56.973 56.400 -0.028 0.000 0.807 30 E CB -0.006 29.682 29.700 -0.019 0.000 0.761 30 E HN 0.403 nan 8.360 nan 0.000 0.454 31 W N 1.487 122.682 121.300 -0.175 0.000 2.338 31 W HA -0.100 4.560 4.660 -0.000 0.000 0.304 31 W C 2.114 178.703 176.519 0.116 0.000 1.212 31 W CA 0.652 57.892 57.345 -0.175 0.000 1.264 31 W CB -0.823 28.196 29.460 -0.735 0.000 1.142 31 W HN 0.042 nan 8.180 nan 0.000 0.512 32 R N -0.051 120.681 120.500 0.386 0.000 2.193 32 R HA -0.125 4.215 4.340 0.000 0.000 0.229 32 R C 1.309 177.740 176.300 0.217 0.000 1.110 32 R CA 1.211 57.536 56.100 0.376 0.000 0.988 32 R CB -0.415 30.041 30.300 0.260 0.000 0.871 32 R HN 0.124 nan 8.270 nan 0.000 0.458 33 N N 0.527 119.321 118.700 0.158 0.000 2.336 33 N HA 0.021 4.761 4.740 0.000 0.000 0.189 33 N C -0.255 175.320 175.510 0.107 0.000 1.113 33 N CA 0.401 53.513 53.050 0.103 0.000 0.858 33 N CB 0.478 39.001 38.487 0.061 0.000 0.970 33 N HN 0.349 nan 8.380 nan 0.000 0.471 34 E N -0.506 119.784 120.200 0.150 0.000 2.267 34 E HA 0.488 4.838 4.350 0.000 0.000 0.258 34 E C 0.715 177.383 176.600 0.114 0.000 1.074 34 E CA -0.837 55.636 56.400 0.120 0.000 0.915 34 E CB 1.021 30.792 29.700 0.119 0.000 1.186 34 E HN 0.060 nan 8.360 nan 0.000 0.439 35 G N -0.320 108.525 108.800 0.076 0.000 2.525 35 G HA2 0.228 4.188 3.960 0.000 0.000 0.276 35 G HA3 0.228 4.188 3.960 0.000 0.000 0.276 35 G C 0.662 175.602 174.900 0.066 0.000 1.388 35 G CA 0.262 45.396 45.100 0.058 0.000 1.050 35 G HN 0.522 nan 8.290 nan 0.000 0.520 36 A N -1.804 121.037 122.820 0.035 0.000 1.929 36 A HA 0.336 4.656 4.320 0.000 0.000 0.216 36 A C 0.742 178.345 177.584 0.031 0.000 1.176 36 A CA 1.203 53.257 52.037 0.027 0.000 0.628 36 A CB -0.106 18.897 19.000 0.004 0.000 0.816 36 A HN 0.650 nan 8.150 nan 0.000 0.444 37 V N 1.582 121.506 119.914 0.018 0.000 2.447 37 V HA 0.343 4.463 4.120 0.000 0.000 0.292 37 V C -1.434 174.680 176.094 0.035 0.000 1.021 37 V CA -0.779 61.539 62.300 0.029 0.000 0.850 37 V CB 1.563 33.389 31.823 0.005 0.000 1.005 37 V HN 0.328 nan 8.190 nan 0.000 0.426 38 E N 3.708 123.932 120.200 0.040 0.000 2.155 38 E HA 0.355 4.705 4.350 0.000 0.000 0.264 38 E C -0.237 176.401 176.600 0.063 0.000 0.886 38 E CA -0.693 55.728 56.400 0.036 0.000 0.752 38 E CB 2.348 32.041 29.700 -0.012 0.000 1.133 38 E HN 0.578 nan 8.360 nan 0.000 0.414 39 R N 3.986 124.567 120.500 0.136 0.000 2.489 39 R HA 0.230 4.570 4.340 0.000 0.000 0.287 39 R C 0.215 176.542 176.300 0.045 0.000 1.053 39 R CA -0.043 56.139 56.100 0.137 0.000 1.036 39 R CB 0.162 30.592 30.300 0.217 0.000 0.966 39 R HN 0.561 nan 8.270 nan 0.000 0.432 40 I N 0.327 120.898 120.570 0.003 0.000 2.603 40 I HA 0.322 4.492 4.170 0.000 0.000 0.300 40 I C 0.500 176.623 176.117 0.010 0.000 1.017 40 I CA -0.860 60.437 61.300 -0.005 0.000 1.098 40 I CB 2.170 40.145 38.000 -0.041 0.000 1.279 40 I HN 0.717 nan 8.210 nan 0.000 0.437 41 E N 2.619 122.834 120.200 0.025 0.000 2.158 41 E HA 0.050 4.400 4.350 0.000 0.000 0.191 41 E C 0.041 176.676 176.600 0.058 0.000 0.982 41 E CA 0.627 57.051 56.400 0.040 0.000 0.823 41 E CB 0.521 30.245 29.700 0.041 0.000 0.766 41 E HN 0.489 nan 8.360 nan 0.000 0.468 42 R N 0.427 120.949 120.500 0.037 0.000 2.673 42 R HA 0.390 4.730 4.340 0.000 0.000 0.281 42 R C -2.743 173.531 176.300 -0.044 0.000 0.991 42 R CA -2.391 53.720 56.100 0.019 0.000 0.896 42 R CB 1.256 31.580 30.300 0.039 0.000 1.201 42 R HN -0.049 nan 8.270 nan 0.000 0.457 43 P HA 0.144 nan 4.420 nan 0.000 0.271 43 P C 0.391 177.665 177.300 -0.044 0.000 1.216 43 P CA 0.030 63.048 63.100 -0.137 0.000 0.776 43 P CB 0.688 32.170 31.700 -0.362 0.000 0.881 44 T N 1.615 116.189 114.554 0.033 0.000 2.951 44 T HA -0.030 4.320 4.350 0.000 0.000 0.268 44 T C 0.643 175.344 174.700 0.002 0.000 1.073 44 T CA 1.135 63.289 62.100 0.089 0.000 1.134 44 T CB -0.152 68.826 68.868 0.183 0.000 0.884 44 T HN 0.344 nan 8.240 nan 0.000 0.479 45 R N 1.123 121.507 120.500 -0.192 0.000 2.587 45 R HA 0.399 4.739 4.340 0.000 0.000 0.283 45 R C 0.808 176.865 176.300 -0.404 0.000 1.472 45 R CA -0.230 55.614 56.100 -0.426 0.000 1.578 45 R CB 0.398 30.166 30.300 -0.887 0.000 1.130 45 R HN 0.180 nan 8.270 nan 0.000 0.602 46 L N 2.001 123.109 121.223 -0.191 0.000 2.021 46 L HA -0.312 4.028 4.340 0.000 0.000 0.215 46 L C 2.041 178.785 176.870 -0.211 0.000 1.074 46 L CA 2.197 56.936 54.840 -0.168 0.000 0.760 46 L CB -0.143 41.944 42.059 0.046 0.000 0.889 46 L HN 0.670 nan 8.230 nan 0.000 0.433 47 D N -0.364 119.964 120.400 -0.120 0.000 2.123 47 D HA -0.312 4.328 4.640 0.000 0.000 0.196 47 D C 1.970 178.122 176.300 -0.248 0.000 0.992 47 D CA 1.571 55.477 54.000 -0.158 0.000 0.833 47 D CB -0.235 40.566 40.800 0.001 0.000 0.954 47 D HN 0.168 nan 8.370 nan 0.000 0.455 48 K N 1.193 121.377 120.400 -0.360 0.000 2.057 48 K HA 0.038 4.358 4.320 0.000 0.000 0.206 48 K C 2.222 178.566 176.600 -0.426 0.000 1.050 48 K CA 1.691 57.706 56.287 -0.454 0.000 0.935 48 K CB -0.677 31.357 32.500 -0.777 0.000 0.715 48 K HN 0.159 nan 8.250 nan 0.000 0.439 49 A N 1.011 123.527 122.820 -0.505 0.000 1.858 49 A HA -0.177 4.143 4.320 0.000 0.000 0.216 49 A C 2.140 179.688 177.584 -0.059 0.000 1.190 49 A CA 1.794 53.679 52.037 -0.253 0.000 0.617 49 A CB -0.538 18.211 19.000 -0.419 0.000 0.827 49 A HN 0.345 nan 8.150 nan 0.000 0.443 50 R N -0.709 119.730 120.500 -0.101 0.000 2.096 50 R HA -0.101 4.239 4.340 0.000 0.000 0.235 50 R C 2.589 178.849 176.300 -0.066 0.000 1.127 50 R CA 1.411 57.488 56.100 -0.038 0.000 0.968 50 R CB -0.471 29.709 30.300 -0.201 0.000 0.861 50 R HN 0.547 nan 8.270 nan 0.000 0.440 51 S N 0.803 116.435 115.700 -0.114 0.000 2.382 51 S HA -0.148 4.322 4.470 0.000 0.000 0.228 51 S C 1.740 176.322 174.600 -0.030 0.000 1.027 51 S CA 1.197 59.349 58.200 -0.080 0.000 0.991 51 S CB 0.072 63.213 63.200 -0.098 0.000 0.823 51 S HN 0.340 nan 8.310 nan 0.000 0.469 52 Q N -0.735 119.056 119.800 -0.015 0.000 2.444 52 Q HA 0.213 4.553 4.340 0.000 0.000 0.206 52 Q C 1.282 177.329 176.000 0.078 0.000 0.948 52 Q CA 0.515 56.341 55.803 0.038 0.000 0.946 52 Q CB 0.374 29.151 28.738 0.065 0.000 1.027 52 Q HN 0.714 nan 8.270 nan 0.000 0.513 53 G N 0.052 108.898 108.800 0.076 0.000 2.227 53 G HA2 -0.270 3.690 3.960 0.000 0.000 0.168 53 G HA3 -0.270 3.690 3.960 0.000 0.000 0.168 53 G C -0.268 174.688 174.900 0.092 0.000 1.006 53 G CA -0.416 44.740 45.100 0.093 0.000 0.684 53 G HN 0.367 nan 8.290 nan 0.000 0.489 54 Y N 2.141 122.426 120.300 -0.025 0.000 2.652 54 Y HA 0.507 5.057 4.550 0.000 0.000 0.344 54 Y C 0.432 176.303 175.900 -0.050 0.000 1.254 54 Y CA 0.726 58.803 58.100 -0.039 0.000 1.480 54 Y CB 0.525 38.963 38.460 -0.037 0.000 1.345 54 Y HN 0.125 nan 8.280 nan 0.000 0.617 55 K N 3.475 123.413 120.400 -0.769 0.000 2.523 55 K HA 0.551 4.871 4.320 0.000 0.000 0.257 55 K C -1.381 174.702 176.600 -0.862 0.000 0.932 55 K CA -0.750 55.194 56.287 -0.572 0.000 0.812 55 K CB 1.919 34.240 32.500 -0.298 0.000 1.326 55 K HN 0.669 nan 8.250 nan 0.000 0.433 56 A N 3.319 125.859 122.820 -0.467 0.000 3.048 56 A HA 0.118 4.438 4.320 0.000 0.000 0.264 56 A C -0.096 177.357 177.584 -0.218 0.000 1.796 56 A CA 0.491 52.356 52.037 -0.286 0.000 1.445 56 A CB -0.448 18.521 19.000 -0.052 0.000 1.074 56 A HN 0.580 nan 8.150 nan 0.000 0.621 57 K N 0.102 120.332 120.400 -0.284 0.000 2.433 57 K HA 0.416 4.736 4.320 0.000 0.000 0.252 57 K C -0.525 175.933 176.600 -0.238 0.000 1.015 57 K CA -0.721 55.434 56.287 -0.220 0.000 0.860 57 K CB 1.317 33.686 32.500 -0.218 0.000 1.359 57 K HN 0.581 nan 8.250 nan 0.000 0.452 58 Q N -0.050 119.591 119.800 -0.265 0.000 2.304 58 Q HA 0.279 4.619 4.340 0.000 0.000 0.260 58 Q C 0.378 176.093 176.000 -0.475 0.000 0.965 58 Q CA 0.897 56.473 55.803 -0.378 0.000 0.898 58 Q CB 1.109 29.537 28.738 -0.516 0.000 1.196 58 Q HN 0.932 nan 8.270 nan 0.000 0.402 59 G N 1.320 109.906 108.800 -0.356 0.000 2.179 59 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 59 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 59 G C -0.143 174.638 174.900 -0.198 0.000 0.990 59 G CA -0.289 44.658 45.100 -0.255 0.000 0.646 59 G HN 0.474 nan 8.290 nan 0.000 0.517 60 V N 1.462 121.252 119.914 -0.208 0.000 2.370 60 V HA 0.751 4.871 4.120 0.000 0.000 0.283 60 V C -0.002 176.016 176.094 -0.127 0.000 1.023 60 V CA -0.542 61.647 62.300 -0.186 0.000 0.857 60 V CB 1.397 33.046 31.823 -0.290 0.000 0.985 60 V HN 0.275 nan 8.190 nan 0.000 0.443 61 I N 5.097 125.589 120.570 -0.130 0.000 2.608 61 I HA 0.592 4.762 4.170 0.000 0.000 0.295 61 I C -0.388 175.648 176.117 -0.135 0.000 1.049 61 I CA -0.454 60.748 61.300 -0.163 0.000 1.063 61 I CB 2.324 40.113 38.000 -0.352 0.000 1.248 61 I HN 0.279 nan 8.210 nan 0.000 0.424 62 V N 4.256 124.114 119.914 -0.094 0.000 2.540 62 V HA 0.929 5.049 4.120 0.000 0.000 0.302 62 V C -0.377 175.646 176.094 -0.118 0.000 1.035 62 V CA -0.629 61.619 62.300 -0.085 0.000 0.873 62 V CB 1.577 33.383 31.823 -0.029 0.000 0.992 62 V HN 0.853 nan 8.190 nan 0.000 0.428 63 A N 4.344 127.090 122.820 -0.123 0.000 2.422 63 A HA 0.818 5.138 4.320 0.000 0.000 0.302 63 A C -0.646 176.885 177.584 -0.088 0.000 1.041 63 A CA -0.808 51.201 52.037 -0.046 0.000 0.708 63 A CB 1.597 20.660 19.000 0.106 0.000 1.257 63 A HN 0.806 nan 8.150 nan 0.000 0.414 64 R N 1.975 122.410 120.500 -0.109 0.000 2.265 64 R HA 0.596 4.936 4.340 0.000 0.000 0.319 64 R C -1.484 174.790 176.300 -0.045 0.000 1.006 64 R CA -0.173 55.824 56.100 -0.173 0.000 0.880 64 R CB 0.842 30.911 30.300 -0.384 0.000 1.077 64 R HN 0.487 nan 8.270 nan 0.000 0.454 65 V N 3.832 123.751 119.914 0.009 0.000 2.495 65 V HA 0.336 4.456 4.120 0.000 0.000 0.298 65 V C -0.233 175.911 176.094 0.084 0.000 1.031 65 V CA -0.756 61.576 62.300 0.053 0.000 0.871 65 V CB 1.733 33.575 31.823 0.031 0.000 0.988 65 V HN 0.943 nan 8.190 nan 0.000 0.432 66 S N 3.940 119.660 115.700 0.034 0.000 2.475 66 S HA 0.879 5.349 4.470 0.000 0.000 0.298 66 S C -0.872 173.638 174.600 -0.151 0.000 1.119 66 S CA -0.622 57.468 58.200 -0.183 0.000 1.085 66 S CB 1.827 64.872 63.200 -0.258 0.000 1.028 66 S HN 0.473 nan 8.310 nan 0.000 0.489 67 V N 3.390 123.185 119.914 -0.198 0.000 2.789 67 V HA 0.574 4.694 4.120 0.000 0.000 0.311 67 V C 0.040 176.043 176.094 -0.151 0.000 1.073 67 V CA -1.156 61.073 62.300 -0.118 0.000 0.921 67 V CB 2.015 33.808 31.823 -0.050 0.000 1.009 67 V HN 1.106 nan 8.190 nan 0.000 0.426 68 R N 3.128 123.565 120.500 -0.105 0.000 2.640 68 R HA 0.163 4.503 4.340 0.000 0.000 0.270 68 R C -0.448 175.805 176.300 -0.077 0.000 1.024 68 R CA 0.118 56.161 56.100 -0.094 0.000 1.085 68 R CB 0.111 30.377 30.300 -0.057 0.000 0.963 68 R HN 0.700 nan 8.270 nan 0.000 0.426 69 K N 1.063 121.416 120.400 -0.077 0.000 2.126 69 K HA 0.436 4.756 4.320 0.000 0.000 0.257 69 K C 0.190 176.776 176.600 -0.024 0.000 1.007 69 K CA 0.762 57.021 56.287 -0.048 0.000 0.928 69 K CB 0.804 33.276 32.500 -0.048 0.000 1.013 69 K HN 0.932 nan 8.250 nan 0.000 0.473 70 G N 0.503 109.297 108.800 -0.009 0.000 2.500 70 G HA2 -0.236 3.724 3.960 0.000 0.000 0.209 70 G HA3 -0.236 3.724 3.960 0.000 0.000 0.209 70 G C -0.200 174.701 174.900 0.000 0.000 1.283 70 G CA -0.256 44.843 45.100 -0.002 0.000 0.960 70 G HN 0.746 nan 8.290 nan 0.000 0.528 71 S N 0.020 115.721 115.700 0.002 0.000 2.625 71 S HA 0.749 5.219 4.470 0.000 0.000 0.262 71 S C 1.101 175.702 174.600 0.002 0.000 1.223 71 S CA 0.938 59.140 58.200 0.004 0.000 0.993 71 S CB 0.697 63.901 63.200 0.006 0.000 1.051 71 S HN 2.477 nan 8.310 nan 0.000 0.562 72 A N 0.240 123.063 122.820 0.004 0.000 2.445 72 A HA 0.499 4.819 4.320 0.000 0.000 0.242 72 A C 0.087 177.673 177.584 0.004 0.000 1.075 72 A CA -0.350 51.689 52.037 0.004 0.000 0.777 72 A CB -0.283 18.721 19.000 0.006 0.000 1.013 72 A HN 0.681 nan 8.150 nan 0.000 0.493 73 R N 1.103 121.605 120.500 0.002 0.000 2.666 73 R HA 0.270 4.610 4.340 0.000 0.000 0.275 73 R C -0.207 176.096 176.300 0.005 0.000 1.266 73 R CA 0.101 56.202 56.100 0.002 0.000 1.401 73 R CB 0.397 30.696 30.300 -0.001 0.000 1.145 73 R HN 0.695 nan 8.270 nan 0.000 0.581 74 K N 1.508 121.914 120.400 0.009 0.000 2.138 74 K HA 0.390 4.710 4.320 0.000 0.000 0.263 74 K C -0.464 176.145 176.600 0.015 0.000 0.965 74 K CA -0.707 55.589 56.287 0.013 0.000 0.868 74 K CB 1.049 33.560 32.500 0.018 0.000 1.083 74 K HN 0.304 nan 8.250 nan 0.000 0.443 75 R N 3.059 123.568 120.500 0.015 0.000 2.340 75 R HA 0.150 4.490 4.340 0.000 0.000 0.300 75 R C 0.162 176.477 176.300 0.025 0.000 1.069 75 R CA -0.515 55.592 56.100 0.012 0.000 0.984 75 R CB 0.994 31.299 30.300 0.007 0.000 1.003 75 R HN 0.522 nan 8.270 nan 0.000 0.459 76 R N 3.270 123.779 120.500 0.015 0.000 2.643 76 R HA -0.040 4.300 4.340 0.000 0.000 0.270 76 R C 0.212 176.509 176.300 -0.005 0.000 1.061 76 R CA -0.389 55.727 56.100 0.027 0.000 1.107 76 R CB 0.500 30.784 30.300 -0.027 0.000 0.999 76 R HN 0.688 nan 8.270 nan 0.000 0.460 77 H N 3.455 122.525 119.070 -0.000 0.000 3.107 77 H HA -0.030 4.526 4.556 0.000 0.000 0.301 77 H C -0.135 175.193 175.328 -0.000 0.000 0.981 77 H CA 0.442 56.490 56.048 -0.000 0.000 1.443 77 H CB 0.568 30.330 29.762 0.000 0.000 1.479 77 H HN 0.592 nan 8.280 nan 0.000 0.564 78 K N 3.138 123.522 120.400 -0.027 0.000 1.973 78 K HA 0.066 4.386 4.320 0.000 0.000 0.210 78 K C 1.159 177.750 176.600 -0.015 0.000 1.045 78 K CA 1.251 57.507 56.287 -0.052 0.000 0.937 78 K CB 0.110 32.604 32.500 -0.011 0.000 0.721 78 K HN 0.723 nan 8.250 nan 0.000 0.438 79 A N 0.961 123.817 122.820 0.060 0.000 2.272 79 A HA 0.467 4.787 4.320 0.000 0.000 0.275 79 A C 0.332 178.028 177.584 0.187 0.000 1.096 79 A CA -0.159 51.930 52.037 0.086 0.000 0.822 79 A CB 0.175 19.210 19.000 0.059 0.000 1.088 79 A HN 0.318 nan 8.150 nan 0.000 0.495 80 G N -0.362 108.512 108.800 0.123 0.000 2.432 80 G HA2 0.471 4.431 3.960 0.000 0.000 0.239 80 G HA3 0.471 4.431 3.960 0.000 0.000 0.239 80 G C -0.106 174.823 174.900 0.049 0.000 1.291 80 G CA 0.059 45.228 45.100 0.115 0.000 0.863 80 G HN 0.723 nan 8.290 nan 0.000 0.560 81 R N -0.692 119.787 120.500 -0.035 0.000 2.739 81 R HA 0.370 4.710 4.340 0.000 0.000 0.271 81 R C 0.027 176.253 176.300 -0.124 0.000 1.010 81 R CA -0.898 55.121 56.100 -0.134 0.000 0.897 81 R CB 1.413 31.517 30.300 -0.327 0.000 1.236 81 R HN 0.776 nan 8.270 nan 0.000 0.466 82 R N 0.507 120.950 120.500 -0.095 0.000 2.539 82 R HA 0.184 4.524 4.340 0.000 0.000 0.275 82 R C 0.634 176.881 176.300 -0.089 0.000 1.077 82 R CA 0.252 56.311 56.100 -0.068 0.000 1.097 82 R CB 0.686 30.959 30.300 -0.045 0.000 1.018 82 R HN 0.858 nan 8.270 nan 0.000 0.483 83 S N 1.362 117.025 115.700 -0.060 0.000 2.409 83 S HA -0.295 4.175 4.470 0.000 0.000 0.237 83 S C 1.695 176.260 174.600 -0.058 0.000 1.060 83 S CA 1.486 59.654 58.200 -0.053 0.000 1.052 83 S CB -0.282 62.903 63.200 -0.025 0.000 0.871 83 S HN 0.722 nan 8.310 nan 0.000 0.465 84 K N 1.178 121.547 120.400 -0.051 0.000 2.063 84 K HA -0.039 4.281 4.320 0.000 0.000 0.208 84 K C 1.080 177.645 176.600 -0.057 0.000 1.048 84 K CA 1.015 57.276 56.287 -0.043 0.000 0.928 84 K CB -0.132 32.348 32.500 -0.034 0.000 0.713 84 K HN 0.314 nan 8.250 nan 0.000 0.442 85 R N 0.706 121.153 120.500 -0.089 0.000 2.702 85 R HA 0.140 4.480 4.340 0.000 0.000 0.314 85 R C 1.136 177.315 176.300 -0.203 0.000 1.152 85 R CA 0.078 56.112 56.100 -0.109 0.000 1.097 85 R CB 0.447 30.689 30.300 -0.096 0.000 1.343 85 R HN 0.352 nan 8.270 nan 0.000 0.575 86 Q N -0.459 119.223 119.800 -0.196 0.000 2.402 86 Q HA 0.146 4.486 4.340 0.000 0.000 0.231 86 Q C 0.784 176.770 176.000 -0.023 0.000 0.888 86 Q CA 0.188 55.835 55.803 -0.260 0.000 0.938 86 Q CB 0.597 29.219 28.738 -0.193 0.000 1.086 86 Q HN 0.311 nan 8.270 nan 0.000 0.543 87 G N 0.252 109.044 108.800 -0.015 0.000 2.568 87 G HA2 0.126 4.086 3.960 0.000 0.000 0.231 87 G HA3 0.126 4.086 3.960 0.000 0.000 0.231 87 G C 0.482 175.405 174.900 0.038 0.000 1.261 87 G CA -0.035 45.075 45.100 0.017 0.000 0.855 87 G HN 0.123 nan 8.290 nan 0.000 0.576 88 V N 0.679 120.616 119.914 0.040 0.000 3.155 88 V HA -0.001 4.119 4.120 0.000 0.000 0.225 88 V C 2.524 178.633 176.094 0.025 0.000 1.462 88 V CA 1.264 63.588 62.300 0.040 0.000 1.270 88 V CB -0.180 31.674 31.823 0.052 0.000 1.112 88 V HN 0.703 nan 8.190 nan 0.000 0.479 89 T N 0.969 115.537 114.554 0.022 0.000 2.701 89 T HA -0.114 4.236 4.350 0.000 0.000 0.263 89 T C 1.787 176.495 174.700 0.013 0.000 1.040 89 T CA 1.660 63.770 62.100 0.016 0.000 1.147 89 T CB -0.149 68.728 68.868 0.015 0.000 0.865 89 T HN 0.359 nan 8.240 nan 0.000 0.426 90 R N 0.214 120.721 120.500 0.012 0.000 2.310 90 R HA 0.299 4.639 4.340 0.000 0.000 0.202 90 R C 0.269 176.574 176.300 0.009 0.000 0.933 90 R CA 0.002 56.108 56.100 0.010 0.000 1.054 90 R CB -0.115 30.190 30.300 0.009 0.000 0.985 90 R HN 0.369 nan 8.270 nan 0.000 0.489 91 I N 2.534 123.110 120.570 0.010 0.000 2.533 91 I HA -0.034 4.136 4.170 0.000 0.000 0.284 91 I C 0.742 176.864 176.117 0.008 0.000 1.109 91 I CA 0.293 61.597 61.300 0.008 0.000 1.412 91 I CB 0.880 38.886 38.000 0.009 0.000 1.396 91 I HN 0.138 nan 8.210 nan 0.000 0.543 92 T N 4.531 119.089 114.554 0.007 0.000 2.945 92 T HA 0.540 4.890 4.350 0.000 0.000 0.286 92 T C 0.137 174.840 174.700 0.006 0.000 1.025 92 T CA -1.146 60.958 62.100 0.006 0.000 1.039 92 T CB 1.503 70.375 68.868 0.007 0.000 1.068 92 T HN 0.392 nan 8.240 nan 0.000 0.497 93 R N 0.601 121.103 120.500 0.005 0.000 2.577 93 R HA 0.355 4.695 4.340 0.000 0.000 0.269 93 R C 1.222 177.524 176.300 0.003 0.000 1.084 93 R CA -0.664 55.438 56.100 0.004 0.000 1.163 93 R CB 0.729 31.031 30.300 0.003 0.000 1.100 93 R HN 0.725 nan 8.270 nan 0.000 0.547 94 R N 0.444 120.945 120.500 0.003 0.000 2.275 94 R HA 0.042 4.382 4.340 0.000 0.000 0.199 94 R C 0.470 176.770 176.300 -0.000 0.000 0.989 94 R CA 0.580 56.682 56.100 0.002 0.000 1.016 94 R CB 0.219 30.521 30.300 0.003 0.000 0.918 94 R HN 0.297 nan 8.270 nan 0.000 0.473 95 K N 2.285 122.683 120.400 -0.002 0.000 2.185 95 K HA 0.037 4.357 4.320 0.000 0.000 0.269 95 K C -0.755 175.836 176.600 -0.015 0.000 0.987 95 K CA -0.654 55.627 56.287 -0.010 0.000 0.865 95 K CB 1.010 33.505 32.500 -0.008 0.000 1.090 95 K HN -0.023 nan 8.250 nan 0.000 0.450 96 D N 3.613 124.000 120.400 -0.022 0.000 2.357 96 D HA -0.025 4.615 4.640 0.000 0.000 0.242 96 D C 1.367 177.639 176.300 -0.046 0.000 1.153 96 D CA -0.214 53.772 54.000 -0.024 0.000 0.918 96 D CB 0.811 41.600 40.800 -0.019 0.000 1.181 96 D HN 0.474 nan 8.370 nan 0.000 0.435 97 I N -0.103 120.448 120.570 -0.030 0.000 2.315 97 I HA -0.324 3.846 4.170 0.000 0.000 0.251 97 I C 2.581 178.599 176.117 -0.167 0.000 1.125 97 I CA 1.345 62.620 61.300 -0.041 0.000 1.392 97 I CB -0.320 37.701 38.000 0.036 0.000 1.065 97 I HN 0.550 nan 8.210 nan 0.000 0.424 98 Q N 1.045 120.663 119.800 -0.303 0.000 2.124 98 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 98 Q C 2.315 178.103 176.000 -0.353 0.000 0.977 98 Q CA 1.545 56.950 55.803 -0.664 0.000 0.850 98 Q CB 0.027 28.450 28.738 -0.526 0.000 0.901 98 Q HN 0.341 nan 8.270 nan 0.000 0.429 99 R N -0.777 119.604 120.500 -0.199 0.000 2.092 99 R HA -0.070 4.270 4.340 0.000 0.000 0.231 99 R C 2.179 178.407 176.300 -0.119 0.000 1.119 99 R CA 1.162 57.179 56.100 -0.139 0.000 0.970 99 R CB 0.019 30.265 30.300 -0.089 0.000 0.864 99 R HN 0.146 nan 8.270 nan 0.000 0.440 100 V N 0.496 120.351 119.914 -0.098 0.000 2.343 100 V HA -0.220 3.900 4.120 0.000 0.000 0.247 100 V C 2.308 178.361 176.094 -0.068 0.000 1.051 100 V CA 1.916 64.180 62.300 -0.060 0.000 1.036 100 V CB -0.675 31.124 31.823 -0.041 0.000 0.654 100 V HN 0.472 nan 8.190 nan 0.000 0.451 101 A N -0.279 122.478 122.820 -0.106 0.000 1.902 101 A HA -0.246 4.074 4.320 0.000 0.000 0.217 101 A C 2.185 179.717 177.584 -0.088 0.000 1.181 101 A CA 1.892 53.877 52.037 -0.085 0.000 0.623 101 A CB -0.486 18.450 19.000 -0.108 0.000 0.818 101 A HN 0.615 nan 8.150 nan 0.000 0.443 102 E N -0.370 119.748 120.200 -0.137 0.000 2.077 102 E HA -0.208 4.142 4.350 0.000 0.000 0.193 102 E C 2.011 178.520 176.600 -0.152 0.000 0.989 102 E CA 1.361 57.678 56.400 -0.139 0.000 0.800 102 E CB -0.176 29.425 29.700 -0.165 0.000 0.746 102 E HN 0.726 nan 8.360 nan 0.000 0.452 103 E N 0.434 120.535 120.200 -0.164 0.000 2.106 103 E HA -0.129 4.221 4.350 0.000 0.000 0.192 103 E C 2.154 178.763 176.600 0.015 0.000 0.984 103 E CA 0.508 56.799 56.400 -0.182 0.000 0.806 103 E CB 0.020 29.678 29.700 -0.070 0.000 0.750 103 E HN 0.148 nan 8.360 nan 0.000 0.458 104 R N 0.424 120.936 120.500 0.021 0.000 2.096 104 R HA -0.090 4.250 4.340 0.000 0.000 0.235 104 R C 2.328 178.662 176.300 0.058 0.000 1.127 104 R CA 1.054 57.182 56.100 0.046 0.000 0.968 104 R CB -0.214 30.098 30.300 0.019 0.000 0.861 104 R HN 0.084 nan 8.270 nan 0.000 0.440 105 A N 0.252 123.110 122.820 0.063 0.000 1.855 105 A HA -0.170 4.150 4.320 0.000 0.000 0.215 105 A C 2.175 179.906 177.584 0.246 0.000 1.191 105 A CA 1.751 53.885 52.037 0.162 0.000 0.613 105 A CB -0.769 18.306 19.000 0.126 0.000 0.829 105 A HN 0.284 nan 8.150 nan 0.000 0.442 106 S N -0.983 114.795 115.700 0.130 0.000 2.400 106 S HA -0.191 4.279 4.470 0.000 0.000 0.232 106 S C 2.160 176.911 174.600 0.252 0.000 1.025 106 S CA 1.678 59.972 58.200 0.157 0.000 0.993 106 S CB -0.330 62.840 63.200 -0.050 0.000 0.808 106 S HN 0.561 nan 8.310 nan 0.000 0.478 107 R N -0.254 120.397 120.500 0.252 0.000 2.115 107 R HA 0.007 4.347 4.340 0.000 0.000 0.230 107 R C 2.333 178.659 176.300 0.045 0.000 1.111 107 R CA 1.719 57.938 56.100 0.198 0.000 0.976 107 R CB -0.461 29.946 30.300 0.179 0.000 0.870 107 R HN 0.344 nan 8.270 nan 0.000 0.445 108 T N -0.283 114.244 114.554 -0.045 0.000 2.867 108 T HA -0.056 4.294 4.350 0.000 0.000 0.268 108 T C 0.109 174.529 174.700 -0.466 0.000 1.057 108 T CA 1.021 62.930 62.100 -0.318 0.000 1.136 108 T CB 0.012 68.559 68.868 -0.536 0.000 0.874 108 T HN 0.045 nan 8.240 nan 0.000 0.466 109 F N 1.633 121.601 119.950 0.031 0.000 2.389 109 F HA 0.317 4.844 4.527 0.000 0.000 0.327 109 F C -1.575 174.249 175.800 0.039 0.000 1.204 109 F CA -2.552 55.463 58.000 0.024 0.000 1.209 109 F CB 1.122 40.128 39.000 0.010 0.000 1.460 109 F HN -0.046 nan 8.300 nan 0.000 0.537 110 P HA -0.255 nan 4.420 nan 0.000 0.217 110 P C 1.055 178.424 177.300 0.115 0.000 1.148 110 P CA 1.676 64.848 63.100 0.121 0.000 0.834 110 P CB 0.187 31.923 31.700 0.060 0.000 0.783 111 N N -0.215 118.552 118.700 0.111 0.000 2.463 111 N HA -0.027 4.713 4.740 0.000 0.000 0.181 111 N C 0.778 176.330 175.510 0.070 0.000 1.078 111 N CA 0.340 53.438 53.050 0.080 0.000 0.902 111 N CB -0.705 37.822 38.487 0.067 0.000 0.970 111 N HN 0.228 nan 8.380 nan 0.000 0.451 112 L N 0.431 121.711 121.223 0.095 0.000 2.387 112 L HA 0.468 4.808 4.340 0.000 0.000 0.266 112 L C 0.324 177.211 176.870 0.028 0.000 1.059 112 L CA -0.892 53.969 54.840 0.035 0.000 0.801 112 L CB 0.992 43.047 42.059 -0.007 0.000 1.223 112 L HN -0.135 nan 8.230 nan 0.000 0.456 113 R N 0.333 120.816 120.500 -0.029 0.000 2.534 113 R HA 0.466 4.806 4.340 0.000 0.000 0.301 113 R C -1.148 175.114 176.300 -0.063 0.000 0.961 113 R CA -0.879 55.201 56.100 -0.034 0.000 0.871 113 R CB 2.237 32.506 30.300 -0.052 0.000 1.170 113 R HN 0.279 nan 8.270 nan 0.000 0.446 114 V N 4.751 124.630 119.914 -0.058 0.000 2.540 114 V HA -0.074 4.046 4.120 0.000 0.000 0.297 114 V C 1.306 177.386 176.094 -0.023 0.000 1.024 114 V CA 0.365 62.627 62.300 -0.063 0.000 1.105 114 V CB 0.765 32.531 31.823 -0.095 0.000 0.938 114 V HN 0.718 nan 8.190 nan 0.000 0.482 115 L N 3.921 125.136 121.223 -0.013 0.000 2.286 115 L HA 0.355 4.695 4.340 0.000 0.000 0.203 115 L C 0.680 177.602 176.870 0.086 0.000 1.068 115 L CA 1.396 56.266 54.840 0.051 0.000 0.811 115 L CB 0.467 42.537 42.059 0.018 0.000 0.989 115 L HN 0.830 nan 8.230 nan 0.000 0.467 116 N N -1.214 117.513 118.700 0.046 0.000 3.465 116 N HA 0.187 4.927 4.740 0.000 0.000 0.244 116 N C -1.537 173.988 175.510 0.024 0.000 1.454 116 N CA 0.401 53.481 53.050 0.050 0.000 0.865 116 N CB 1.561 40.102 38.487 0.090 0.000 1.439 116 N HN 0.152 nan 8.380 nan 0.000 0.480 117 S N -0.509 115.211 115.700 0.034 0.000 2.615 117 S HA 0.831 5.301 4.470 0.000 0.000 0.269 117 S C -1.832 172.814 174.600 0.077 0.000 1.161 117 S CA -0.693 57.485 58.200 -0.037 0.000 0.817 117 S CB 1.845 64.975 63.200 -0.118 0.000 1.131 117 S HN 0.638 nan 8.310 nan 0.000 0.467 118 Y N -1.460 118.856 120.300 0.026 0.000 2.609 118 Y HA 0.820 5.370 4.550 0.000 0.000 0.336 118 Y C -0.332 175.637 175.900 0.115 0.000 1.129 118 Y CA -0.955 57.171 58.100 0.042 0.000 1.040 118 Y CB 0.948 39.367 38.460 -0.067 0.000 1.310 118 Y HN 0.827 nan 8.280 nan 0.000 0.460 119 S N 0.483 116.331 115.700 0.246 0.000 2.565 119 S HA 0.488 4.958 4.470 0.000 0.000 0.274 119 S C 0.047 174.643 174.600 -0.005 0.000 1.309 119 S CA 0.056 58.251 58.200 -0.008 0.000 1.043 119 S CB 0.706 63.921 63.200 0.025 0.000 0.939 119 S HN 1.419 nan 8.310 nan 0.000 0.504 120 V N 1.360 121.258 119.914 -0.027 0.000 2.909 120 V HA 0.736 4.856 4.120 0.000 0.000 0.362 120 V C 0.674 177.080 176.094 0.521 0.000 1.356 120 V CA 0.223 62.598 62.300 0.126 0.000 1.195 120 V CB -0.818 31.046 31.823 0.067 0.000 1.256 120 V HN 1.414 nan 8.190 nan 0.000 0.567 121 G N 0.777 109.832 108.800 0.425 0.000 2.549 121 G HA2 0.236 4.196 3.960 0.000 0.000 0.404 121 G HA3 0.236 4.196 3.960 0.000 0.000 0.404 121 G C -0.844 174.336 174.900 0.465 0.000 1.292 121 G CA 0.104 45.488 45.100 0.472 0.000 0.935 121 G HN 1.656 nan 8.290 nan 0.000 0.512 122 Q N -1.125 118.961 119.800 0.476 0.000 2.776 122 Q HA 0.610 4.950 4.340 0.000 0.000 0.289 122 Q C -1.135 175.072 176.000 0.346 0.000 0.912 122 Q CA -0.221 55.801 55.803 0.365 0.000 0.789 122 Q CB 1.452 30.273 28.738 0.138 0.000 1.498 122 Q HN 0.939 nan 8.270 nan 0.000 0.408 123 D N 0.031 120.566 120.400 0.225 0.000 2.726 123 D HA 0.400 5.040 4.640 0.000 0.000 0.241 123 D C 0.878 177.226 176.300 0.079 0.000 1.150 123 D CA -0.043 54.070 54.000 0.188 0.000 1.089 123 D CB -0.164 40.781 40.800 0.241 0.000 1.260 123 D HN 0.657 nan 8.370 nan 0.000 0.637 124 G N -1.383 107.456 108.800 0.064 0.000 2.534 124 G HA2 -0.136 3.824 3.960 0.000 0.000 0.217 124 G HA3 -0.136 3.824 3.960 0.000 0.000 0.217 124 G C 1.182 176.085 174.900 0.004 0.000 1.128 124 G CA 0.669 45.790 45.100 0.035 0.000 0.784 124 G HN 0.580 nan 8.290 nan 0.000 0.542 125 R N -0.532 119.956 120.500 -0.020 0.000 2.509 125 R HA 0.302 4.642 4.340 0.000 0.000 0.297 125 R C 0.332 176.561 176.300 -0.118 0.000 0.951 125 R CA -0.189 55.881 56.100 -0.050 0.000 1.103 125 R CB 0.050 30.331 30.300 -0.031 0.000 1.283 125 R HN 0.461 nan 8.270 nan 0.000 0.534 126 Q N 0.365 120.044 119.800 -0.201 0.000 2.633 126 Q HA 0.445 4.785 4.340 0.000 0.000 0.289 126 Q C -1.803 173.927 176.000 -0.450 0.000 0.940 126 Q CA -1.224 54.365 55.803 -0.357 0.000 0.785 126 Q CB 1.566 29.986 28.738 -0.530 0.000 1.467 126 Q HN -0.016 nan 8.270 nan 0.000 0.401 127 K N 0.481 120.616 120.400 -0.443 0.000 2.375 127 K HA 0.560 4.880 4.320 0.000 0.000 0.249 127 K C -1.373 175.007 176.600 -0.367 0.000 0.942 127 K CA -0.655 55.458 56.287 -0.289 0.000 0.806 127 K CB 2.015 34.475 32.500 -0.066 0.000 1.227 127 K HN 0.437 nan 8.250 nan 0.000 0.430 128 W N 1.416 122.671 121.300 -0.075 0.000 2.632 128 W HA 0.336 4.996 4.660 -0.000 0.000 0.328 128 W C -0.241 176.051 176.519 -0.378 0.000 1.044 128 W CA -0.429 56.836 57.345 -0.133 0.000 1.225 128 W CB 1.728 31.141 29.460 -0.079 0.000 1.396 128 W HN 0.641 nan 8.180 nan 0.000 0.499 129 H N 0.239 119.333 119.070 0.041 0.000 2.894 129 H HA 0.237 4.793 4.556 0.000 0.000 0.367 129 H C -0.974 174.183 175.328 -0.285 0.000 1.144 129 H CA -0.671 55.297 56.048 -0.134 0.000 1.180 129 H CB 2.430 32.120 29.762 -0.119 0.000 1.758 129 H HN 0.212 nan 8.280 nan 0.000 0.541 130 E N 1.927 121.849 120.200 -0.463 0.000 2.133 130 E HA 0.393 4.743 4.350 0.000 0.000 0.274 130 E C -0.827 175.444 176.600 -0.547 0.000 0.930 130 E CA -0.728 55.333 56.400 -0.565 0.000 0.770 130 E CB 2.054 31.327 29.700 -0.712 0.000 1.104 130 E HN 0.163 nan 8.360 nan 0.000 0.403 131 V N 4.860 124.610 119.914 -0.274 0.000 2.472 131 V HA 0.346 4.466 4.120 0.000 0.000 0.290 131 V C 0.107 176.123 176.094 -0.131 0.000 1.037 131 V CA -0.645 61.548 62.300 -0.178 0.000 0.908 131 V CB 1.266 33.023 31.823 -0.111 0.000 0.985 131 V HN 0.605 nan 8.190 nan 0.000 0.454 132 I N 5.733 126.262 120.570 -0.067 0.000 2.312 132 I HA 0.407 4.577 4.170 0.000 0.000 0.290 132 I C -0.727 175.350 176.117 -0.065 0.000 1.008 132 I CA -0.214 61.076 61.300 -0.018 0.000 1.226 132 I CB 1.127 39.177 38.000 0.083 0.000 1.371 132 I HN 0.370 nan 8.210 nan 0.000 0.468 133 L N 7.234 128.380 121.223 -0.129 0.000 2.333 133 L HA 0.603 4.943 4.340 0.000 0.000 0.269 133 L C -0.411 176.365 176.870 -0.157 0.000 1.010 133 L CA -0.563 54.181 54.840 -0.159 0.000 0.818 133 L CB 1.758 43.668 42.059 -0.249 0.000 1.306 133 L HN 0.331 nan 8.230 nan 0.000 0.430 134 I N 0.543 121.025 120.570 -0.147 0.000 2.608 134 I HA 0.281 4.451 4.170 0.000 0.000 0.295 134 I C -0.819 175.225 176.117 -0.123 0.000 1.049 134 I CA -0.490 60.717 61.300 -0.155 0.000 1.063 134 I CB 1.905 39.783 38.000 -0.203 0.000 1.248 134 I HN 0.541 nan 8.210 nan 0.000 0.424 135 D N 7.785 128.123 120.400 -0.103 0.000 2.411 135 D HA 0.270 4.910 4.640 0.000 0.000 0.225 135 D C -1.618 174.657 176.300 -0.042 0.000 1.156 135 D CA -2.003 51.971 54.000 -0.044 0.000 0.874 135 D CB 1.592 42.395 40.800 0.004 0.000 1.034 135 D HN 0.215 nan 8.370 nan 0.000 0.502 136 P HA -0.028 nan 4.420 nan 0.000 0.237 136 P C 0.372 177.656 177.300 -0.027 0.000 1.178 136 P CA 0.390 63.451 63.100 -0.065 0.000 0.766 136 P CB 0.595 32.255 31.700 -0.068 0.000 0.876 137 N N -1.452 117.247 118.700 -0.001 0.000 2.299 137 N HA -0.024 4.716 4.740 0.000 0.000 0.187 137 N C 0.543 176.053 175.510 -0.000 0.000 1.099 137 N CA 0.161 53.209 53.050 -0.003 0.000 0.867 137 N CB -0.256 38.228 38.487 -0.005 0.000 0.974 137 N HN 0.289 nan 8.380 nan 0.000 0.477 138 H N 3.435 122.476 119.070 -0.047 0.000 2.620 138 H HA 0.130 4.686 4.556 0.000 0.000 0.313 138 H C -1.454 173.845 175.328 -0.049 0.000 1.075 138 H CA -1.498 54.523 56.048 -0.045 0.000 1.397 138 H CB 1.782 31.513 29.762 -0.051 0.000 1.446 138 H HN -0.035 nan 8.280 nan 0.000 0.493 139 P HA -0.146 nan 4.420 nan 0.000 0.219 139 P C 1.042 178.437 177.300 0.159 0.000 1.146 139 P CA 1.395 64.532 63.100 0.063 0.000 0.808 139 P CB 0.117 31.795 31.700 -0.037 0.000 0.779 140 A N -0.646 122.402 122.820 0.381 0.000 2.070 140 A HA -0.099 4.221 4.320 0.000 0.000 0.220 140 A C 2.250 179.833 177.584 -0.000 0.000 1.159 140 A CA 1.121 53.222 52.037 0.107 0.000 0.656 140 A CB -1.268 17.688 19.000 -0.073 0.000 0.800 140 A HN 0.199 nan 8.150 nan 0.000 0.453 141 I N -1.637 118.943 120.570 0.017 0.000 2.927 141 I HA -0.120 4.050 4.170 0.000 0.000 0.268 141 I C 2.373 178.461 176.117 -0.048 0.000 1.153 141 I CA 0.425 61.691 61.300 -0.057 0.000 1.459 141 I CB -0.123 37.822 38.000 -0.090 0.000 1.149 141 I HN 0.313 nan 8.210 nan 0.000 0.443 142 Q N 0.699 120.491 119.800 -0.012 0.000 2.291 142 Q HA -0.124 4.216 4.340 0.000 0.000 0.206 142 Q C 1.209 177.202 176.000 -0.012 0.000 0.976 142 Q CA 0.990 56.781 55.803 -0.020 0.000 0.875 142 Q CB -0.058 28.675 28.738 -0.009 0.000 0.927 142 Q HN 0.446 nan 8.270 nan 0.000 0.450 143 N N 0.394 119.091 118.700 -0.005 0.000 2.299 143 N HA -0.027 4.713 4.740 0.000 0.000 0.187 143 N C -0.313 175.193 175.510 -0.007 0.000 1.099 143 N CA 0.279 53.328 53.050 -0.002 0.000 0.867 143 N CB 0.364 38.854 38.487 0.005 0.000 0.974 143 N HN 0.193 nan 8.380 nan 0.000 0.477 144 D N 1.393 121.780 120.400 -0.022 0.000 2.343 144 D HA -0.003 4.637 4.640 0.000 0.000 0.255 144 D C 0.210 176.508 176.300 -0.003 0.000 1.187 144 D CA 0.013 53.998 54.000 -0.025 0.000 0.875 144 D CB 1.060 41.826 40.800 -0.057 0.000 1.136 144 D HN 0.045 nan 8.370 nan 0.000 0.469 145 D N 2.479 122.888 120.400 0.015 0.000 2.264 145 D HA -0.114 4.526 4.640 0.000 0.000 0.208 145 D C 0.511 176.859 176.300 0.079 0.000 0.966 145 D CA 0.810 54.834 54.000 0.041 0.000 0.864 145 D CB 0.472 41.291 40.800 0.032 0.000 0.933 145 D HN 0.523 nan 8.370 nan 0.000 0.499 146 D N -0.321 120.120 120.400 0.069 0.000 2.360 146 D HA 0.098 4.738 4.640 0.000 0.000 0.210 146 D C 1.808 178.217 176.300 0.181 0.000 1.047 146 D CA 0.144 54.218 54.000 0.123 0.000 0.854 146 D CB 0.887 41.730 40.800 0.072 0.000 0.936 146 D HN 0.256 nan 8.370 nan 0.000 0.514 147 L N 0.069 121.308 121.223 0.026 0.000 2.948 147 L HA 0.030 4.370 4.340 0.000 0.000 0.259 147 L C 2.008 178.626 176.870 -0.420 0.000 1.136 147 L CA 0.159 54.862 54.840 -0.227 0.000 0.959 147 L CB 0.299 42.229 42.059 -0.215 0.000 1.370 147 L HN -0.135 nan 8.230 nan 0.000 0.552 148 S N 1.006 116.611 115.700 -0.158 0.000 2.465 148 S HA -0.196 4.274 4.470 0.000 0.000 0.241 148 S C 1.782 176.323 174.600 -0.099 0.000 1.000 148 S CA 0.912 59.039 58.200 -0.122 0.000 0.964 148 S CB -0.620 62.568 63.200 -0.020 0.000 0.763 148 S HN 0.665 nan 8.310 nan 0.000 0.512 149 W N 0.815 122.111 121.300 -0.007 0.000 2.374 149 W HA 0.078 4.739 4.660 0.000 0.000 0.288 149 W C 1.691 178.208 176.519 -0.003 0.000 1.218 149 W CA 0.201 57.544 57.345 -0.004 0.000 1.245 149 W CB -0.853 28.604 29.460 -0.006 0.000 1.126 149 W HN 0.357 nan 8.180 nan 0.000 0.545 150 I N 1.233 121.294 120.570 -0.848 0.000 3.334 150 I HA -0.168 4.002 4.170 0.000 0.000 0.282 150 I C 1.437 177.385 176.117 -0.282 0.000 1.313 150 I CA 0.703 61.547 61.300 -0.761 0.000 1.396 150 I CB -0.094 37.182 38.000 -1.206 0.000 1.054 150 I HN -0.058 nan 8.210 nan 0.000 0.495 151 C N 1.122 120.314 119.300 -0.181 0.000 2.563 151 C HA 0.315 4.775 4.460 0.000 0.000 0.268 151 C C 1.654 176.632 174.990 -0.019 0.000 1.365 151 C CA -0.206 58.760 59.018 -0.087 0.000 1.754 151 C CB -1.514 26.183 27.740 -0.072 0.000 1.932 151 C HN 0.540 nan 8.230 nan 0.000 0.536 152 A N 1.521 124.355 122.820 0.023 0.000 2.520 152 A HA 0.117 4.437 4.320 0.000 0.000 0.235 152 A C 1.018 178.629 177.584 0.045 0.000 1.065 152 A CA 0.308 52.376 52.037 0.051 0.000 0.764 152 A CB 0.215 19.271 19.000 0.094 0.000 1.002 152 A HN 0.444 nan 8.150 nan 0.000 0.502 153 D N 0.904 121.328 120.400 0.039 0.000 2.123 153 D HA -0.165 4.475 4.640 0.000 0.000 0.196 153 D C 1.303 177.631 176.300 0.047 0.000 0.992 153 D CA 2.025 56.047 54.000 0.035 0.000 0.833 153 D CB -0.323 40.494 40.800 0.029 0.000 0.954 153 D HN 0.815 nan 8.370 nan 0.000 0.455 154 D N -0.015 120.418 120.400 0.055 0.000 2.378 154 D HA -0.132 4.508 4.640 0.000 0.000 0.222 154 D C 1.316 177.664 176.300 0.080 0.000 0.980 154 D CA 0.565 54.602 54.000 0.061 0.000 0.907 154 D CB -0.287 40.547 40.800 0.057 0.000 0.899 154 D HN 0.103 nan 8.370 nan 0.000 0.527 155 Q N -0.027 119.827 119.800 0.090 0.000 2.360 155 Q HA 0.286 4.626 4.340 0.000 0.000 0.202 155 Q C 0.367 176.415 176.000 0.080 0.000 0.915 155 Q CA 0.119 55.987 55.803 0.109 0.000 0.943 155 Q CB 0.411 29.227 28.738 0.131 0.000 1.064 155 Q HN 0.425 nan 8.270 nan 0.000 0.511 156 A N 1.881 124.742 122.820 0.069 0.000 2.520 156 A HA 0.025 4.345 4.320 0.000 0.000 0.245 156 A C 0.268 177.918 177.584 0.111 0.000 1.072 156 A CA 0.048 52.130 52.037 0.074 0.000 0.761 156 A CB 0.019 19.055 19.000 0.060 0.000 1.004 156 A HN 0.428 nan 8.150 nan 0.000 0.499 157 D N 0.909 121.400 120.400 0.152 0.000 2.737 157 D HA -0.242 4.399 4.640 0.000 0.000 0.233 157 D C 1.400 177.819 176.300 0.198 0.000 1.155 157 D CA 1.215 55.386 54.000 0.285 0.000 0.667 157 D CB -0.542 40.476 40.800 0.364 0.000 1.060 157 D HN 0.934 nan 8.370 nan 0.000 0.427 158 R N -0.358 120.200 120.500 0.096 0.000 2.117 158 R HA -0.139 4.201 4.340 0.000 0.000 0.243 158 R C 2.058 178.358 176.300 -0.000 0.000 1.143 158 R CA 1.466 57.605 56.100 0.065 0.000 0.968 158 R CB -0.718 29.630 30.300 0.080 0.000 0.863 158 R HN 0.263 nan 8.270 nan 0.000 0.444 159 V N 1.045 120.886 119.914 -0.121 0.000 2.490 159 V HA -0.175 3.945 4.120 0.000 0.000 0.250 159 V C 1.654 177.571 176.094 -0.294 0.000 1.061 159 V CA 1.552 63.692 62.300 -0.266 0.000 1.064 159 V CB -0.451 31.100 31.823 -0.453 0.000 0.670 159 V HN 0.349 nan 8.190 nan 0.000 0.461 160 F N 0.078 120.037 119.950 0.015 0.000 2.661 160 F HA 0.107 4.634 4.527 0.000 0.000 0.298 160 F C 2.234 178.039 175.800 0.009 0.000 1.137 160 F CA 0.674 58.680 58.000 0.009 0.000 1.454 160 F CB -0.062 38.943 39.000 0.009 0.000 1.103 160 F HN 0.050 nan 8.300 nan 0.000 0.577 161 R N -0.192 120.389 120.500 0.136 0.000 2.509 161 R HA 0.267 4.607 4.340 0.000 0.000 0.300 161 R C 1.152 177.479 176.300 0.045 0.000 0.985 161 R CA 0.428 56.581 56.100 0.090 0.000 1.092 161 R CB 0.463 30.815 30.300 0.086 0.000 1.237 161 R HN 0.206 nan 8.270 nan 0.000 0.546 162 G N 1.473 110.285 108.800 0.020 0.000 2.176 162 G HA2 -0.256 3.704 3.960 0.000 0.000 0.252 162 G HA3 -0.256 3.704 3.960 0.000 0.000 0.252 162 G C 0.534 175.433 174.900 -0.001 0.000 1.024 162 G CA 0.007 45.106 45.100 -0.001 0.000 0.755 162 G HN 0.313 nan 8.290 nan 0.000 0.507 163 L N 0.111 121.338 121.223 0.006 0.000 2.591 163 L HA 0.133 4.473 4.340 0.000 0.000 0.228 163 L C 1.579 178.457 176.870 0.014 0.000 1.133 163 L CA 0.490 55.339 54.840 0.015 0.000 0.880 163 L CB -0.346 41.737 42.059 0.041 0.000 1.033 163 L HN 0.235 nan 8.230 nan 0.000 0.450 164 T N -0.196 114.356 114.554 -0.003 0.000 2.828 164 T HA 0.188 4.538 4.350 0.000 0.000 0.290 164 T C 1.441 176.137 174.700 -0.006 0.000 1.019 164 T CA 0.264 62.364 62.100 0.000 0.000 1.031 164 T CB 1.786 70.634 68.868 -0.032 0.000 1.001 164 T HN 0.311 nan 8.240 nan 0.000 0.531 165 G N 0.488 109.288 108.800 0.001 0.000 2.422 165 G HA2 -0.115 3.845 3.960 0.000 0.000 0.218 165 G HA3 -0.115 3.845 3.960 0.000 0.000 0.218 165 G C 1.699 176.593 174.900 -0.010 0.000 1.146 165 G CA 0.794 45.891 45.100 -0.004 0.000 0.769 165 G HN 0.780 nan 8.290 nan 0.000 0.547 166 A N 0.735 123.544 122.820 -0.018 0.000 1.969 166 A HA 0.229 4.549 4.320 0.000 0.000 0.218 166 A C 2.649 180.214 177.584 -0.032 0.000 1.169 166 A CA 1.896 53.916 52.037 -0.029 0.000 0.635 166 A CB -0.856 18.110 19.000 -0.057 0.000 0.810 166 A HN 0.479 nan 8.150 nan 0.000 0.445 167 G N -0.253 108.527 108.800 -0.034 0.000 2.433 167 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 167 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 167 G C 1.760 176.649 174.900 -0.018 0.000 1.186 167 G CA 0.864 45.947 45.100 -0.029 0.000 0.779 167 G HN 0.551 nan 8.290 nan 0.000 0.543 168 R N -0.113 120.378 120.500 -0.015 0.000 2.096 168 R HA 0.025 4.365 4.340 0.000 0.000 0.235 168 R C 2.809 179.102 176.300 -0.011 0.000 1.127 168 R CA 1.103 57.195 56.100 -0.013 0.000 0.968 168 R CB -0.233 30.057 30.300 -0.016 0.000 0.861 168 R HN 0.262 nan 8.270 nan 0.000 0.440 169 R N 0.144 120.638 120.500 -0.010 0.000 2.075 169 R HA -0.091 4.249 4.340 0.000 0.000 0.232 169 R C 2.026 178.323 176.300 -0.005 0.000 1.126 169 R CA 1.520 57.616 56.100 -0.006 0.000 0.963 169 R CB -0.338 29.961 30.300 -0.002 0.000 0.858 169 R HN 0.152 nan 8.270 nan 0.000 0.435 170 N N 0.941 119.636 118.700 -0.009 0.000 2.289 170 N HA -0.130 4.610 4.740 0.000 0.000 0.184 170 N C 1.040 176.547 175.510 -0.005 0.000 1.016 170 N CA 1.111 54.156 53.050 -0.008 0.000 0.872 170 N CB 0.148 38.626 38.487 -0.015 0.000 0.973 170 N HN 0.082 nan 8.380 nan 0.000 0.433 171 R N -0.805 119.692 120.500 -0.005 0.000 2.320 171 R HA 0.179 4.519 4.340 0.000 0.000 0.211 171 R C 0.658 176.957 176.300 -0.002 0.000 0.931 171 R CA 0.528 56.626 56.100 -0.003 0.000 1.071 171 R CB -0.020 30.278 30.300 -0.003 0.000 1.025 171 R HN 0.253 nan 8.270 nan 0.000 0.495 172 G N 1.475 110.273 108.800 -0.003 0.000 2.221 172 G HA2 -0.254 3.706 3.960 0.000 0.000 0.265 172 G HA3 -0.254 3.706 3.960 0.000 0.000 0.265 172 G C 0.408 175.306 174.900 -0.003 0.000 1.041 172 G CA -0.060 45.039 45.100 -0.002 0.000 0.807 172 G HN 0.334 nan 8.290 nan 0.000 0.502 173 L N 0.114 121.334 121.223 -0.006 0.000 2.628 173 L HA 0.144 4.484 4.340 0.000 0.000 0.229 173 L C 2.487 179.352 176.870 -0.009 0.000 1.137 173 L CA 0.606 55.442 54.840 -0.008 0.000 0.909 173 L CB 0.068 42.121 42.059 -0.010 0.000 1.137 173 L HN 0.274 nan 8.230 nan 0.000 0.470 174 S N 0.326 116.022 115.700 -0.007 0.000 2.348 174 S HA -0.070 4.400 4.470 0.000 0.000 0.221 174 S C 1.317 175.912 174.600 -0.007 0.000 1.033 174 S CA 1.046 59.242 58.200 -0.007 0.000 1.010 174 S CB -0.364 62.834 63.200 -0.003 0.000 0.891 174 S HN 0.526 nan 8.310 nan 0.000 0.442 175 G N 0.687 109.484 108.800 -0.005 0.000 2.403 175 G HA2 0.295 4.255 3.960 0.000 0.000 0.259 175 G HA3 0.295 4.255 3.960 0.000 0.000 0.259 175 G C 0.232 175.128 174.900 -0.007 0.000 1.244 175 G CA -0.477 44.620 45.100 -0.005 0.000 0.849 175 G HN 0.320 nan 8.290 nan 0.000 0.532 176 K N 1.629 122.024 120.400 -0.007 0.000 2.379 176 K HA 0.137 4.457 4.320 0.000 0.000 0.194 176 K C 1.613 178.209 176.600 -0.007 0.000 1.031 176 K CA 0.495 56.777 56.287 -0.008 0.000 1.037 176 K CB 0.790 33.284 32.500 -0.010 0.000 0.824 176 K HN 0.535 nan 8.250 nan 0.000 0.516 177 G N 1.089 109.886 108.800 -0.005 0.000 3.387 177 G HA2 0.088 4.048 3.960 0.000 0.000 0.194 177 G HA3 0.088 4.048 3.960 0.000 0.000 0.194 177 G C -0.957 173.941 174.900 -0.003 0.000 1.417 177 G CA -0.486 44.612 45.100 -0.004 0.000 0.777 177 G HN -0.037 nan 8.290 nan 0.000 0.721 178 K N 0.715 121.113 120.400 -0.002 0.000 2.550 178 K HA 0.281 4.601 4.320 0.000 0.000 0.280 178 K C 1.143 177.742 176.600 -0.001 0.000 0.987 178 K CA 1.312 57.598 56.287 -0.001 0.000 1.048 178 K CB -0.043 32.456 32.500 -0.001 0.000 0.879 178 K HN 1.181 nan 8.250 nan 0.000 0.491 179 G N 1.864 110.663 108.800 -0.001 0.000 2.234 179 G HA2 -0.299 3.661 3.960 0.000 0.000 0.235 179 G HA3 -0.299 3.661 3.960 0.000 0.000 0.235 179 G C 0.396 175.295 174.900 -0.001 0.000 0.997 179 G CA 0.483 45.583 45.100 -0.000 0.000 0.623 179 G HN 0.777 nan 8.290 nan 0.000 0.514 180 S N 0.075 115.774 115.700 -0.002 0.000 2.583 180 S HA 0.444 4.914 4.470 0.000 0.000 0.239 180 S C 1.236 175.835 174.600 -0.002 0.000 0.966 180 S CA 0.816 59.014 58.200 -0.002 0.000 0.973 180 S CB 0.662 63.860 63.200 -0.004 0.000 0.794 180 S HN 0.367 nan 8.310 nan 0.000 0.463 181 E N 2.513 122.712 120.200 -0.002 0.000 2.110 181 E HA -0.030 4.320 4.350 0.000 0.000 0.193 181 E C 1.593 178.192 176.600 -0.001 0.000 0.988 181 E CA 1.036 57.435 56.400 -0.002 0.000 0.804 181 E CB -0.014 29.685 29.700 -0.001 0.000 0.745 181 E HN 0.461 nan 8.360 nan 0.000 0.458 182 K N -0.097 120.302 120.400 -0.001 0.000 2.374 182 K HA 0.141 4.461 4.320 0.000 0.000 0.196 182 K C 1.525 178.124 176.600 -0.001 0.000 1.023 182 K CA 0.929 57.216 56.287 -0.001 0.000 1.103 182 K CB 0.817 33.317 32.500 -0.000 0.000 0.848 182 K HN 0.277 nan 8.250 nan 0.000 0.528 183 T N -1.921 112.632 114.554 -0.001 0.000 3.046 183 T HA 0.083 4.433 4.350 0.000 0.000 0.242 183 T C 1.141 175.840 174.700 -0.002 0.000 1.018 183 T CA -0.155 61.944 62.100 -0.001 0.000 1.131 183 T CB 0.257 69.124 68.868 -0.002 0.000 0.904 183 T HN 0.002 nan 8.240 nan 0.000 0.459 184 R N 2.658 123.156 120.500 -0.003 0.000 2.404 184 R HA 0.360 4.700 4.340 0.000 0.000 0.291 184 R C -1.797 174.501 176.300 -0.003 0.000 1.025 184 R CA -1.880 54.218 56.100 -0.004 0.000 0.991 184 R CB 1.116 31.412 30.300 -0.006 0.000 1.053 184 R HN 0.111 nan 8.270 nan 0.000 0.479 185 P HA 0.045 nan 4.420 nan 0.000 0.245 185 P C -0.897 176.402 177.300 -0.002 0.000 1.206 185 P CA 0.356 63.453 63.100 -0.004 0.000 0.781 185 P CB 0.539 32.237 31.700 -0.003 0.000 0.994 186 S N -1.895 113.805 115.700 -0.000 0.000 2.552 186 S HA 0.318 4.788 4.470 0.000 0.000 0.272 186 S C 0.487 175.089 174.600 0.002 0.000 1.150 186 S CA -0.828 57.373 58.200 0.002 0.000 0.849 186 S CB 0.539 63.741 63.200 0.004 0.000 1.113 186 S HN -0.151 nan 8.310 nan 0.000 0.458 187 L N 1.092 122.317 121.223 0.004 0.000 2.027 187 L HA 0.074 4.414 4.340 0.000 0.000 0.206 187 L C 2.984 179.856 176.870 0.004 0.000 1.074 187 L CA 1.356 56.199 54.840 0.003 0.000 0.745 187 L CB -0.436 41.626 42.059 0.004 0.000 0.898 187 L HN 0.850 nan 8.230 nan 0.000 0.433 188 R N 0.293 120.797 120.500 0.006 0.000 2.083 188 R HA -0.205 4.135 4.340 0.000 0.000 0.237 188 R C 2.566 178.869 176.300 0.004 0.000 1.137 188 R CA 1.966 58.069 56.100 0.006 0.000 0.951 188 R CB -0.248 30.056 30.300 0.008 0.000 0.851 188 R HN 0.442 nan 8.270 nan 0.000 0.434 189 S N -0.023 115.679 115.700 0.004 0.000 2.474 189 S HA -0.037 4.433 4.470 0.000 0.000 0.235 189 S C 1.114 175.715 174.600 0.002 0.000 0.997 189 S CA 0.890 59.092 58.200 0.003 0.000 0.949 189 S CB -0.083 63.119 63.200 0.002 0.000 0.766 189 S HN 0.337 nan 8.310 nan 0.000 0.517 190 N N 1.294 119.995 118.700 0.002 0.000 2.276 190 N HA 0.224 4.964 4.740 0.000 0.000 0.212 190 N C 1.048 176.559 175.510 0.001 0.000 1.127 190 N CA 0.664 53.714 53.050 0.001 0.000 0.834 190 N CB 0.377 38.864 38.487 0.000 0.000 1.014 190 N HN 0.673 nan 8.380 nan 0.000 0.491 191 G N 0.475 109.276 108.800 0.002 0.000 2.143 191 G HA2 -0.271 3.689 3.960 0.000 0.000 0.248 191 G HA3 -0.271 3.689 3.960 0.000 0.000 0.248 191 G C 0.723 175.624 174.900 0.002 0.000 0.991 191 G CA 0.450 45.550 45.100 0.001 0.000 0.689 191 G HN 0.662 nan 8.290 nan 0.000 0.522 192 G N -0.720 108.081 108.800 0.002 0.000 2.338 192 G HA2 -0.254 3.706 3.960 0.000 0.000 0.296 192 G HA3 -0.254 3.706 3.960 0.000 0.000 0.296 192 G C 0.643 175.544 174.900 0.002 0.000 1.040 192 G CA 1.276 46.377 45.100 0.002 0.000 1.004 192 G HN 1.005 nan 8.290 nan 0.000 0.509 193 K N -0.358 120.043 120.400 0.001 0.000 2.374 193 K HA 0.273 4.593 4.320 0.000 0.000 0.202 193 K C 1.850 178.450 176.600 0.001 0.000 1.040 193 K CA 0.135 56.422 56.287 0.001 0.000 1.085 193 K CB 0.801 33.301 32.500 0.000 0.000 0.873 193 K HN 0.445 nan 8.250 nan 0.000 0.539 194 G N 0.000 108.801 108.800 0.001 0.000 5.446 194 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 194 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 194 G CA 0.000 45.101 45.100 0.001 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925