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 3h02_1_B DATA FIRST_RESID 7 DATA SEQUENCE TXLYAPVEWH DCSEGYTDIR YEKSTDGIAK ITINRPQVRN AFRPLTVKEX DATA SEQUENCE IQALADARYD DNVGVIILTG EGDKAFCAGG XXXXXXXXXX XXXXXXXHHL DATA SEQUENCE NVLDFQRQIR TCPKPVVAXV AGYSIGGGHV LHXXCDLTIA AENAIFGQTG DATA SEQUENCE PKVGSFDGGW GASYXARIVG QKKAREIWFL CRQYDAQQAL DXGLVNTVVP DATA SEQUENCE LADLEKETVR WCREXLQNSP XALRCLKAAL NADCDGQAGL QELAGNATXL DATA SEQUENCE FYXTEEGQEG RNAFNQKRQP DFSKFKRNP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.723 174.700 0.038 0.000 1.109 7 T CA 0.000 62.141 62.100 0.069 0.000 1.349 7 T CB 0.000 68.904 68.868 0.061 0.000 0.612 10 Y N 1.612 121.920 120.300 0.014 0.000 2.524 10 Y HA 0.528 5.078 4.550 -0.000 0.000 0.266 10 Y C 1.412 177.313 175.900 0.002 0.000 1.180 10 Y CA -0.345 57.765 58.100 0.017 0.000 1.244 10 Y CB -0.094 38.379 38.460 0.022 0.000 1.125 10 Y HN 0.108 nan 8.280 nan 0.000 0.524 11 A N 1.943 124.819 122.820 0.092 0.000 2.492 11 A HA 0.223 4.543 4.320 -0.000 0.000 0.236 11 A C -1.824 175.775 177.584 0.025 0.000 1.078 11 A CA -0.970 51.093 52.037 0.044 0.000 0.773 11 A CB -0.466 18.535 19.000 0.001 0.000 1.023 11 A HN 0.075 nan 8.150 nan 0.000 0.504 12 P HA 0.283 nan 4.420 nan 0.000 0.270 12 P C -0.553 176.691 177.300 -0.093 0.000 1.223 12 P CA 0.017 63.102 63.100 -0.024 0.000 0.785 12 P CB 0.418 32.103 31.700 -0.024 0.000 0.923 13 V N -1.914 117.905 119.914 -0.158 0.000 2.448 13 V HA 0.476 4.596 4.120 -0.000 0.000 0.295 13 V C -0.210 175.611 176.094 -0.455 0.000 1.025 13 V CA -0.742 61.340 62.300 -0.363 0.000 0.859 13 V CB 1.589 33.095 31.823 -0.529 0.000 0.988 13 V HN 0.373 nan 8.190 nan 0.000 0.431 14 E N 4.464 124.402 120.200 -0.437 0.000 2.081 14 E HA 0.338 4.688 4.350 -0.000 0.000 0.276 14 E C -1.446 174.872 176.600 -0.470 0.000 0.950 14 E CA -0.171 56.005 56.400 -0.373 0.000 0.776 14 E CB 1.223 30.777 29.700 -0.244 0.000 1.094 14 E HN 0.801 nan 8.360 nan 0.000 0.402 15 W N 2.459 123.644 121.300 -0.191 0.000 2.365 15 W HA 0.216 4.876 4.660 -0.000 0.000 0.316 15 W C 0.644 176.982 176.519 -0.302 0.000 1.164 15 W CA -0.599 56.653 57.345 -0.155 0.000 1.204 15 W CB 0.866 30.281 29.460 -0.075 0.000 1.213 15 W HN 0.373 nan 8.180 nan 0.000 0.539 16 H N 1.951 121.165 119.070 0.240 0.000 2.466 16 H HA 0.103 4.659 4.556 -0.000 0.000 0.338 16 H C -0.910 174.472 175.328 0.089 0.000 1.091 16 H CA -0.851 55.269 56.048 0.120 0.000 1.207 16 H CB 1.719 31.520 29.762 0.064 0.000 1.466 16 H HN 0.311 nan 8.280 nan 0.000 0.493 17 D N 1.648 122.141 120.400 0.155 0.000 2.351 17 D HA 0.102 4.742 4.640 -0.000 0.000 0.251 17 D C -0.188 176.166 176.300 0.090 0.000 1.137 17 D CA -0.123 53.933 54.000 0.093 0.000 0.879 17 D CB 0.588 41.434 40.800 0.076 0.000 1.181 17 D HN 0.427 nan 8.370 nan 0.000 0.448 18 C N 2.671 122.015 119.300 0.073 0.000 2.994 18 C HA 0.228 4.688 4.460 -0.000 0.000 0.250 18 C C 1.457 176.618 174.990 0.285 0.000 1.814 18 C CA -0.439 58.655 59.018 0.125 0.000 1.730 18 C CB -0.912 26.840 27.740 0.021 0.000 3.258 18 C HN 0.579 nan 8.230 nan 0.000 0.472 19 S N 0.600 116.442 115.700 0.238 0.000 2.593 19 S HA -0.030 4.440 4.470 -0.000 0.000 0.217 19 S C 0.675 175.414 174.600 0.232 0.000 0.966 19 S CA 0.152 58.552 58.200 0.334 0.000 0.914 19 S CB -0.161 63.161 63.200 0.203 0.000 0.776 19 S HN 0.804 nan 8.310 nan 0.000 0.523 20 E N 0.990 121.259 120.200 0.114 0.000 2.585 20 E HA 0.196 4.546 4.350 -0.000 0.000 0.252 20 E C 1.172 177.708 176.600 -0.107 0.000 0.981 20 E CA 0.763 57.173 56.400 0.017 0.000 0.943 20 E CB -0.148 29.558 29.700 0.010 0.000 0.923 20 E HN 0.350 nan 8.360 nan 0.000 0.486 21 G N 3.630 112.369 108.800 -0.101 0.000 2.258 21 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.233 21 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.233 21 G C -0.424 174.362 174.900 -0.189 0.000 1.006 21 G CA 0.165 45.152 45.100 -0.187 0.000 0.620 21 G HN 0.541 nan 8.290 nan 0.000 0.511 22 Y N 1.334 121.641 120.300 0.012 0.000 2.309 22 Y HA 0.561 5.111 4.550 -0.000 0.000 0.327 22 Y C 1.874 177.771 175.900 -0.005 0.000 1.172 22 Y CA 0.764 58.862 58.100 -0.003 0.000 1.280 22 Y CB 1.553 40.012 38.460 -0.001 0.000 1.234 22 Y HN 0.041 nan 8.280 nan 0.000 0.512 23 T N -0.039 114.612 114.554 0.163 0.000 3.046 23 T HA -0.017 4.333 4.350 -0.000 0.000 0.242 23 T C 0.556 175.288 174.700 0.054 0.000 1.018 23 T CA 0.705 62.854 62.100 0.080 0.000 1.131 23 T CB 0.094 68.993 68.868 0.052 0.000 0.904 23 T HN 0.506 nan 8.240 nan 0.000 0.459 24 D N 1.054 121.479 120.400 0.042 0.000 2.360 24 D HA 0.274 4.914 4.640 -0.000 0.000 0.210 24 D C 0.574 176.848 176.300 -0.043 0.000 1.047 24 D CA 0.084 54.081 54.000 -0.004 0.000 0.854 24 D CB 0.442 41.234 40.800 -0.013 0.000 0.936 24 D HN 0.550 nan 8.370 nan 0.000 0.514 25 I N -3.277 117.258 120.570 -0.058 0.000 3.074 25 I HA 0.557 4.727 4.170 -0.000 0.000 0.310 25 I C -0.934 175.144 176.117 -0.065 0.000 1.153 25 I CA -1.207 60.020 61.300 -0.122 0.000 0.993 25 I CB 2.523 40.353 38.000 -0.284 0.000 1.237 25 I HN -0.464 nan 8.210 nan 0.000 0.443 26 R N 1.833 122.294 120.500 -0.065 0.000 2.664 26 R HA 0.549 4.889 4.340 -0.000 0.000 0.286 26 R C -1.898 174.419 176.300 0.029 0.000 0.967 26 R CA -0.848 55.250 56.100 -0.003 0.000 0.933 26 R CB 2.206 32.482 30.300 -0.041 0.000 1.146 26 R HN 0.672 nan 8.270 nan 0.000 0.468 27 Y N 1.444 121.704 120.300 -0.067 0.000 2.332 27 Y HA 0.322 4.872 4.550 -0.000 0.000 0.325 27 Y C -1.310 174.603 175.900 0.020 0.000 1.054 27 Y CA -0.787 57.279 58.100 -0.056 0.000 1.119 27 Y CB 1.520 39.949 38.460 -0.052 0.000 1.168 27 Y HN 0.618 nan 8.280 nan 0.000 0.439 28 E N 4.407 124.438 120.200 -0.281 0.000 2.369 28 E HA 0.606 4.956 4.350 -0.000 0.000 0.270 28 E C -1.514 175.020 176.600 -0.110 0.000 0.909 28 E CA -1.365 54.923 56.400 -0.187 0.000 0.775 28 E CB 2.883 32.488 29.700 -0.158 0.000 1.270 28 E HN 0.442 nan 8.360 nan 0.000 0.445 29 K N 0.720 121.203 120.400 0.139 0.000 2.464 29 K HA 0.404 4.724 4.320 -0.000 0.000 0.253 29 K C -1.046 175.775 176.600 0.369 0.000 0.933 29 K CA -0.748 55.672 56.287 0.221 0.000 0.801 29 K CB 2.198 34.718 32.500 0.033 0.000 1.271 29 K HN 0.579 nan 8.250 nan 0.000 0.430 30 S N 0.254 116.089 115.700 0.226 0.000 2.617 30 S HA 0.145 4.615 4.470 -0.000 0.000 0.283 30 S C 0.879 175.509 174.600 0.051 0.000 1.189 30 S CA -0.495 57.693 58.200 -0.020 0.000 1.036 30 S CB 1.582 64.534 63.200 -0.413 0.000 1.014 30 S HN 0.527 nan 8.310 nan 0.000 0.522 31 T N 1.192 115.790 114.554 0.074 0.000 2.897 31 T HA -0.115 4.235 4.350 -0.000 0.000 0.271 31 T C 1.244 175.937 174.700 -0.012 0.000 1.084 31 T CA 1.623 63.742 62.100 0.032 0.000 1.123 31 T CB -0.554 68.350 68.868 0.059 0.000 0.865 31 T HN 0.774 nan 8.240 nan 0.000 0.496 32 D N 0.400 120.773 120.400 -0.045 0.000 2.264 32 D HA -0.019 4.621 4.640 -0.000 0.000 0.208 32 D C 1.485 177.773 176.300 -0.019 0.000 0.966 32 D CA 1.107 55.077 54.000 -0.050 0.000 0.864 32 D CB -0.105 40.636 40.800 -0.100 0.000 0.933 32 D HN 0.550 nan 8.370 nan 0.000 0.499 33 G N 0.306 109.107 108.800 0.002 0.000 2.141 33 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.164 33 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.164 33 G C 0.135 175.074 174.900 0.065 0.000 1.009 33 G CA -0.020 45.099 45.100 0.031 0.000 0.677 33 G HN 0.304 nan 8.290 nan 0.000 0.508 34 I N 1.118 121.741 120.570 0.088 0.000 2.378 34 I HA 0.685 4.855 4.170 -0.000 0.000 0.291 34 I C 0.532 176.815 176.117 0.277 0.000 0.992 34 I CA -0.795 60.611 61.300 0.176 0.000 1.154 34 I CB 1.981 40.103 38.000 0.203 0.000 1.315 34 I HN 0.260 nan 8.210 nan 0.000 0.448 35 A N 6.566 129.530 122.820 0.240 0.000 2.324 35 A HA 0.658 4.978 4.320 -0.000 0.000 0.330 35 A C -0.561 177.150 177.584 0.211 0.000 1.165 35 A CA -0.609 51.553 52.037 0.209 0.000 0.813 35 A CB 1.151 20.290 19.000 0.232 0.000 1.197 35 A HN 0.707 nan 8.150 nan 0.000 0.484 36 K N 3.050 123.506 120.400 0.094 0.000 2.463 36 K HA 0.569 4.889 4.320 -0.000 0.000 0.255 36 K C -1.662 174.966 176.600 0.047 0.000 0.942 36 K CA -0.340 55.935 56.287 -0.021 0.000 0.814 36 K CB 1.001 33.249 32.500 -0.419 0.000 1.122 36 K HN 0.715 nan 8.250 nan 0.000 0.425 37 I N 3.516 124.139 120.570 0.089 0.000 2.312 37 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 37 I C -0.374 175.721 176.117 -0.038 0.000 1.008 37 I CA -0.494 60.840 61.300 0.056 0.000 1.226 37 I CB 1.941 39.960 38.000 0.031 0.000 1.371 37 I HN 0.467 nan 8.210 nan 0.000 0.468 38 T N 7.140 121.644 114.554 -0.083 0.000 2.786 38 T HA 0.495 4.845 4.350 -0.000 0.000 0.283 38 T C 0.136 174.763 174.700 -0.122 0.000 0.992 38 T CA -0.410 61.626 62.100 -0.106 0.000 0.954 38 T CB 0.967 69.765 68.868 -0.116 0.000 0.934 38 T HN 0.267 nan 8.240 nan 0.000 0.440 39 I N 3.804 124.289 120.570 -0.141 0.000 2.587 39 I HA 0.094 4.264 4.170 -0.000 0.000 0.284 39 I C 0.748 176.811 176.117 -0.090 0.000 1.134 39 I CA -0.064 61.158 61.300 -0.129 0.000 1.410 39 I CB 0.294 38.207 38.000 -0.146 0.000 1.392 39 I HN 0.495 nan 8.210 nan 0.000 0.545 40 N N 7.024 125.683 118.700 -0.068 0.000 3.040 40 N HA 0.254 4.994 4.740 -0.000 0.000 0.305 40 N C -0.579 174.913 175.510 -0.030 0.000 1.611 40 N CA -0.348 52.676 53.050 -0.045 0.000 1.049 40 N CB 0.201 38.667 38.487 -0.034 0.000 1.342 40 N HN 0.434 nan 8.380 nan 0.000 0.497 41 R N 0.988 121.470 120.500 -0.031 0.000 2.718 41 R HA 0.228 4.568 4.340 -0.000 0.000 0.307 41 R C -1.848 174.439 176.300 -0.021 0.000 1.244 41 R CA -1.123 54.964 56.100 -0.023 0.000 1.348 41 R CB 1.101 31.387 30.300 -0.023 0.000 1.304 41 R HN 0.241 nan 8.270 nan 0.000 0.663 42 P HA -0.251 nan 4.420 nan 0.000 0.219 42 P C 1.126 178.421 177.300 -0.008 0.000 1.146 42 P CA 1.196 64.291 63.100 -0.008 0.000 0.808 42 P CB 0.379 32.076 31.700 -0.005 0.000 0.779 43 Q N 0.686 120.479 119.800 -0.013 0.000 2.226 43 Q HA -0.065 4.275 4.340 -0.000 0.000 0.204 43 Q C 1.191 177.176 176.000 -0.025 0.000 0.975 43 Q CA 1.264 57.058 55.803 -0.015 0.000 0.866 43 Q CB -0.065 28.664 28.738 -0.015 0.000 0.915 43 Q HN 0.202 nan 8.270 nan 0.000 0.440 44 V N -2.735 117.161 119.914 -0.031 0.000 2.940 44 V HA 0.382 4.501 4.120 -0.000 0.000 0.366 44 V C -0.194 175.868 176.094 -0.053 0.000 1.353 44 V CA -0.496 61.775 62.300 -0.048 0.000 1.232 44 V CB -0.244 31.545 31.823 -0.056 0.000 1.278 44 V HN 0.295 nan 8.190 nan 0.000 0.546 45 R N 1.490 121.972 120.500 -0.031 0.000 3.525 45 R HA -0.209 4.131 4.340 -0.000 0.000 0.276 45 R C 0.376 176.671 176.300 -0.008 0.000 1.116 45 R CA 0.719 56.814 56.100 -0.009 0.000 0.745 45 R CB -2.115 28.161 30.300 -0.039 0.000 1.185 45 R HN 0.758 nan 8.270 nan 0.000 0.454 46 N N -2.610 116.077 118.700 -0.021 0.000 2.725 46 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 46 N C 0.080 175.572 175.510 -0.030 0.000 1.103 46 N CA 1.439 54.470 53.050 -0.032 0.000 0.707 46 N CB -0.911 37.548 38.487 -0.047 0.000 1.043 46 N HN 0.646 nan 8.380 nan 0.000 0.553 47 A N 0.214 122.996 122.820 -0.063 0.000 2.445 47 A HA 0.460 4.780 4.320 -0.000 0.000 0.242 47 A C 0.489 178.021 177.584 -0.087 0.000 1.075 47 A CA -0.263 51.688 52.037 -0.144 0.000 0.777 47 A CB 0.051 18.930 19.000 -0.201 0.000 1.013 47 A HN 0.318 nan 8.150 nan 0.000 0.493 48 F N 0.564 120.490 119.950 -0.039 0.000 2.425 48 F HA 0.777 5.304 4.527 -0.000 0.000 0.331 48 F C 0.430 176.212 175.800 -0.029 0.000 1.085 48 F CA -1.191 56.779 58.000 -0.050 0.000 1.028 48 F CB 1.060 40.024 39.000 -0.059 0.000 1.177 48 F HN 0.776 nan 8.300 nan 0.000 0.487 49 R N 1.667 122.282 120.500 0.192 0.000 2.902 49 R HA 0.608 4.948 4.340 -0.000 0.000 0.258 49 R C -2.612 173.804 176.300 0.193 0.000 1.071 49 R CA -1.884 54.299 56.100 0.138 0.000 1.024 49 R CB 0.629 30.963 30.300 0.057 0.000 1.184 49 R HN 0.278 nan 8.270 nan 0.000 0.492 50 P HA -0.200 nan 4.420 nan 0.000 0.216 50 P C 1.370 178.715 177.300 0.075 0.000 1.150 50 P CA 0.925 64.106 63.100 0.136 0.000 0.843 50 P CB 0.079 31.871 31.700 0.153 0.000 0.787 51 L N -0.867 120.393 121.223 0.061 0.000 2.093 51 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 51 L C 1.853 178.722 176.870 -0.001 0.000 1.085 51 L CA 2.165 57.025 54.840 0.033 0.000 0.755 51 L CB -1.679 40.401 42.059 0.034 0.000 0.904 51 L HN -0.064 nan 8.230 nan 0.000 0.435 52 T N -1.119 113.436 114.554 0.002 0.000 2.746 52 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 52 T C 1.971 176.558 174.700 -0.188 0.000 1.039 52 T CA 1.652 63.717 62.100 -0.058 0.000 1.142 52 T CB -0.531 68.342 68.868 0.009 0.000 0.866 52 T HN 0.230 nan 8.240 nan 0.000 0.444 53 V N 1.602 121.406 119.914 -0.184 0.000 2.358 53 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 53 V C 2.538 178.458 176.094 -0.291 0.000 1.047 53 V CA 1.582 63.669 62.300 -0.354 0.000 1.035 53 V CB -0.560 31.105 31.823 -0.264 0.000 0.658 53 V HN 0.450 nan 8.190 nan 0.000 0.452 54 K N 0.388 120.711 120.400 -0.128 0.000 2.063 54 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 54 K C 1.077 177.628 176.600 -0.083 0.000 1.048 54 K CA 1.159 57.407 56.287 -0.065 0.000 0.928 54 K CB -0.026 32.475 32.500 0.002 0.000 0.713 54 K HN 0.607 nan 8.250 nan 0.000 0.442 58 Q N 2.227 121.998 119.800 -0.049 0.000 2.084 58 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 58 Q C 2.145 178.111 176.000 -0.056 0.000 0.978 58 Q CA 2.419 58.228 55.803 0.010 0.000 0.844 58 Q CB 0.070 28.875 28.738 0.111 0.000 0.898 58 Q HN 0.577 nan 8.270 nan 0.000 0.426 59 A N 0.604 123.266 122.820 -0.264 0.000 1.930 59 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 59 A C 1.951 179.294 177.584 -0.400 0.000 1.175 59 A CA 1.195 52.829 52.037 -0.672 0.000 0.627 59 A CB -0.646 17.646 19.000 -1.180 0.000 0.815 59 A HN 0.482 nan 8.150 nan 0.000 0.443 60 L N -0.337 120.803 121.223 -0.139 0.000 2.141 60 L HA 0.007 4.347 4.340 -0.000 0.000 0.209 60 L C 2.566 179.487 176.870 0.084 0.000 1.094 60 L CA 1.947 56.812 54.840 0.043 0.000 0.763 60 L CB -0.701 41.471 42.059 0.188 0.000 0.908 60 L HN 0.328 nan 8.230 nan 0.000 0.437 61 A N -0.951 121.924 122.820 0.091 0.000 1.898 61 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 61 A C 2.174 179.908 177.584 0.251 0.000 1.181 61 A CA 1.619 53.768 52.037 0.186 0.000 0.620 61 A CB -0.879 18.214 19.000 0.155 0.000 0.819 61 A HN 0.612 nan 8.150 nan 0.000 0.442 62 D N 0.380 120.874 120.400 0.156 0.000 2.104 62 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 62 D C 2.079 178.547 176.300 0.280 0.000 0.994 62 D CA 1.615 55.747 54.000 0.221 0.000 0.830 62 D CB -0.126 40.805 40.800 0.217 0.000 0.959 62 D HN 0.317 nan 8.370 nan 0.000 0.452 63 A N 1.374 124.358 122.820 0.274 0.000 1.902 63 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 63 A C 2.381 180.053 177.584 0.147 0.000 1.181 63 A CA 1.633 53.827 52.037 0.262 0.000 0.623 63 A CB -0.697 18.470 19.000 0.279 0.000 0.818 63 A HN 0.298 nan 8.150 nan 0.000 0.443 64 R N -1.788 118.773 120.500 0.103 0.000 2.091 64 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 64 R C 1.440 177.649 176.300 -0.151 0.000 1.136 64 R CA 1.951 58.025 56.100 -0.042 0.000 0.959 64 R CB -0.369 29.878 30.300 -0.088 0.000 0.856 64 R HN 0.580 nan 8.270 nan 0.000 0.437 65 Y N 0.159 120.499 120.300 0.066 0.000 2.490 65 Y HA 0.071 4.621 4.550 -0.000 0.000 0.281 65 Y C 0.151 176.088 175.900 0.061 0.000 1.174 65 Y CA -0.029 58.104 58.100 0.056 0.000 1.295 65 Y CB 0.249 38.739 38.460 0.050 0.000 1.062 65 Y HN 0.036 nan 8.280 nan 0.000 0.522 66 D N 0.642 121.145 120.400 0.172 0.000 2.365 66 D HA -0.024 4.616 4.640 -0.000 0.000 0.237 66 D C 0.711 177.060 176.300 0.080 0.000 1.190 66 D CA 0.086 54.165 54.000 0.132 0.000 0.867 66 D CB 0.792 41.679 40.800 0.144 0.000 1.050 66 D HN 0.192 nan 8.370 nan 0.000 0.491 67 D N 2.994 123.434 120.400 0.067 0.000 2.271 67 D HA -0.220 4.420 4.640 -0.000 0.000 0.207 67 D C 1.277 177.596 176.300 0.033 0.000 0.983 67 D CA 0.979 55.003 54.000 0.040 0.000 0.878 67 D CB 0.177 41.000 40.800 0.038 0.000 0.920 67 D HN 0.338 nan 8.370 nan 0.000 0.479 68 N N -0.920 117.803 118.700 0.038 0.000 2.412 68 N HA -0.006 4.734 4.740 -0.000 0.000 0.184 68 N C -0.792 174.741 175.510 0.037 0.000 1.101 68 N CA 0.028 53.095 53.050 0.028 0.000 0.881 68 N CB 0.471 38.969 38.487 0.019 0.000 0.969 68 N HN -0.085 nan 8.380 nan 0.000 0.459 69 V N 0.134 120.080 119.914 0.053 0.000 2.432 69 V HA 0.465 4.585 4.120 -0.000 0.000 0.275 69 V C 1.256 177.381 176.094 0.052 0.000 1.043 69 V CA -0.120 62.220 62.300 0.067 0.000 0.925 69 V CB 1.267 33.151 31.823 0.100 0.000 0.985 69 V HN 0.276 nan 8.190 nan 0.000 0.466 70 G N 3.690 112.521 108.800 0.052 0.000 2.748 70 G HA2 0.356 4.316 3.960 -0.000 0.000 0.204 70 G HA3 0.356 4.316 3.960 -0.000 0.000 0.204 70 G C 0.058 174.987 174.900 0.050 0.000 1.095 70 G CA 0.231 45.355 45.100 0.040 0.000 0.775 70 G HN 0.515 nan 8.290 nan 0.000 0.531 71 V N 0.778 120.735 119.914 0.073 0.000 2.971 71 V HA 0.566 4.686 4.120 -0.000 0.000 0.309 71 V C -1.383 174.782 176.094 0.117 0.000 1.130 71 V CA -0.772 61.580 62.300 0.086 0.000 0.964 71 V CB 2.193 34.072 31.823 0.094 0.000 1.029 71 V HN 0.060 nan 8.190 nan 0.000 0.427 72 I N 3.677 124.316 120.570 0.115 0.000 2.474 72 I HA 0.547 4.717 4.170 -0.000 0.000 0.294 72 I C -0.422 175.777 176.117 0.137 0.000 1.005 72 I CA -0.192 61.192 61.300 0.140 0.000 1.113 72 I CB 1.823 39.901 38.000 0.131 0.000 1.289 72 I HN 0.394 nan 8.210 nan 0.000 0.436 73 I N 5.892 126.554 120.570 0.153 0.000 2.377 73 I HA 0.412 4.582 4.170 -0.000 0.000 0.293 73 I C -1.021 175.175 176.117 0.131 0.000 0.987 73 I CA -0.870 60.514 61.300 0.140 0.000 1.185 73 I CB 1.803 39.888 38.000 0.141 0.000 1.341 73 I HN 0.307 nan 8.210 nan 0.000 0.455 74 L N 6.511 127.835 121.223 0.167 0.000 2.333 74 L HA 0.679 5.019 4.340 -0.000 0.000 0.280 74 L C -0.370 176.662 176.870 0.270 0.000 1.004 74 L CA 0.441 55.392 54.840 0.185 0.000 0.820 74 L CB 1.659 43.864 42.059 0.243 0.000 1.247 74 L HN 0.664 nan 8.230 nan 0.000 0.416 75 T N 2.419 117.041 114.554 0.113 0.000 2.754 75 T HA 0.818 5.168 4.350 -0.000 0.000 0.296 75 T C -0.765 173.882 174.700 -0.088 0.000 1.205 75 T CA -0.141 62.046 62.100 0.146 0.000 1.009 75 T CB 1.416 70.352 68.868 0.114 0.000 1.368 75 T HN 0.822 nan 8.240 nan 0.000 0.509 76 G N 0.884 109.663 108.800 -0.036 0.000 2.420 76 G HA2 0.557 4.517 3.960 -0.000 0.000 0.331 76 G HA3 0.557 4.517 3.960 -0.000 0.000 0.331 76 G C -0.906 173.975 174.900 -0.031 0.000 1.168 76 G CA -0.453 44.591 45.100 -0.093 0.000 0.936 76 G HN 0.713 nan 8.290 nan 0.000 0.479 77 E N 0.522 120.695 120.200 -0.045 0.000 2.414 77 E HA 0.459 4.809 4.350 -0.000 0.000 0.263 77 E C 1.014 177.608 176.600 -0.011 0.000 1.000 77 E CA 1.511 57.891 56.400 -0.033 0.000 0.914 77 E CB 0.320 29.999 29.700 -0.036 0.000 0.948 77 E HN 1.470 nan 8.360 nan 0.000 0.444 78 G N 4.098 112.893 108.800 -0.009 0.000 2.725 78 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 78 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 78 G C -0.075 174.830 174.900 0.008 0.000 1.357 78 G CA -0.083 45.018 45.100 0.001 0.000 0.866 78 G HN 0.621 nan 8.290 nan 0.000 0.548 79 D N -0.225 120.178 120.400 0.006 0.000 2.398 79 D HA 0.145 4.785 4.640 -0.000 0.000 0.210 79 D C 2.037 178.331 176.300 -0.010 0.000 1.094 79 D CA 0.364 54.363 54.000 -0.001 0.000 0.839 79 D CB 0.483 41.278 40.800 -0.008 0.000 0.963 79 D HN 0.479 nan 8.370 nan 0.000 0.506 80 K N 0.143 120.550 120.400 0.011 0.000 2.323 80 K HA 0.334 4.654 4.320 -0.000 0.000 0.197 80 K C 0.531 177.175 176.600 0.073 0.000 1.043 80 K CA 0.253 56.553 56.287 0.023 0.000 0.997 80 K CB 1.163 33.697 32.500 0.058 0.000 0.807 80 K HN -0.050 nan 8.250 nan 0.000 0.497 81 A N 0.077 122.951 122.820 0.090 0.000 2.566 81 A HA 0.365 4.685 4.320 -0.000 0.000 0.297 81 A C -0.584 177.088 177.584 0.146 0.000 1.059 81 A CA -0.746 51.383 52.037 0.152 0.000 0.691 81 A CB 0.545 19.649 19.000 0.173 0.000 1.282 81 A HN 0.109 nan 8.150 nan 0.000 0.401 82 F N 1.734 121.698 119.950 0.023 0.000 2.164 82 F HA 0.431 4.958 4.527 -0.000 0.000 0.287 82 F C 0.671 176.516 175.800 0.076 0.000 1.086 82 F CA 0.939 58.957 58.000 0.030 0.000 1.249 82 F CB 0.311 39.316 39.000 0.009 0.000 1.059 82 F HN 0.913 nan 8.300 nan 0.000 0.490 83 C N 0.809 120.197 119.300 0.147 0.000 3.050 83 C HA 0.634 5.094 4.460 -0.000 0.000 0.416 83 C C 0.525 175.624 174.990 0.182 0.000 0.994 83 C CA -0.372 58.684 59.018 0.064 0.000 1.222 83 C CB 0.167 27.896 27.740 -0.018 0.000 1.612 83 C HN 0.661 nan 8.230 nan 0.000 0.550 84 A N 3.480 126.340 122.820 0.067 0.000 2.307 84 A HA 0.696 5.016 4.320 -0.000 0.000 0.218 84 A C 1.221 178.781 177.584 -0.039 0.000 1.228 84 A CA 1.224 53.271 52.037 0.015 0.000 0.857 84 A CB -0.623 18.330 19.000 -0.079 0.000 0.897 84 A HN 2.667 nan 8.150 nan 0.000 0.495 85 G N -2.180 106.575 108.800 -0.074 0.000 2.331 85 G HA2 0.425 4.385 3.960 -0.000 0.000 0.479 85 G HA3 0.425 4.385 3.960 -0.000 0.000 0.479 85 G C 0.156 174.553 174.900 -0.838 0.000 1.262 85 G CA -0.309 44.653 45.100 -0.230 0.000 1.029 85 G HN 1.117 nan 8.290 nan 0.000 0.487 105 H N 2.114 121.166 119.070 -0.030 0.000 2.525 105 H HA 0.346 4.902 4.556 -0.000 0.000 0.339 105 H C -0.064 175.253 175.328 -0.018 0.000 1.109 105 H CA -0.966 55.040 56.048 -0.069 0.000 1.352 105 H CB 1.010 30.773 29.762 0.003 0.000 1.461 105 H HN 0.623 nan 8.280 nan 0.000 0.533 106 L N 4.636 125.635 121.223 -0.374 0.000 3.073 106 L HA 0.106 4.446 4.340 -0.000 0.000 0.242 106 L C 1.103 177.699 176.870 -0.457 0.000 1.317 106 L CA -0.261 54.416 54.840 -0.270 0.000 1.081 106 L CB -0.303 41.660 42.059 -0.159 0.000 1.456 106 L HN 0.660 nan 8.230 nan 0.000 0.525 107 N N -0.421 117.820 118.700 -0.764 0.000 2.443 107 N HA -0.170 4.570 4.740 -0.000 0.000 0.184 107 N C 1.509 176.924 175.510 -0.159 0.000 1.037 107 N CA 0.809 53.562 53.050 -0.494 0.000 0.896 107 N CB -0.384 37.940 38.487 -0.272 0.000 0.959 107 N HN 0.257 nan 8.380 nan 0.000 0.442 108 V N 0.805 120.650 119.914 -0.116 0.000 2.594 108 V HA -0.083 4.037 4.120 -0.000 0.000 0.253 108 V C 2.095 178.205 176.094 0.027 0.000 1.069 108 V CA 1.007 63.255 62.300 -0.087 0.000 1.082 108 V CB -0.418 31.271 31.823 -0.223 0.000 0.680 108 V HN 0.333 nan 8.190 nan 0.000 0.469 109 L N -0.381 120.850 121.223 0.012 0.000 2.083 109 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 109 L C 2.343 179.266 176.870 0.089 0.000 1.083 109 L CA 1.802 56.676 54.840 0.057 0.000 0.752 109 L CB -0.806 41.258 42.059 0.010 0.000 0.899 109 L HN 0.346 nan 8.230 nan 0.000 0.433 110 D N -0.203 120.233 120.400 0.061 0.000 2.144 110 D HA -0.192 4.448 4.640 -0.000 0.000 0.200 110 D C 1.923 178.307 176.300 0.139 0.000 0.978 110 D CA 1.084 55.140 54.000 0.094 0.000 0.833 110 D CB -0.147 40.699 40.800 0.078 0.000 0.961 110 D HN 0.212 nan 8.370 nan 0.000 0.470 111 F N 1.897 121.819 119.950 -0.046 0.000 2.186 111 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 111 F C 2.266 178.038 175.800 -0.046 0.000 1.090 111 F CA 1.254 59.212 58.000 -0.069 0.000 1.307 111 F CB -0.248 38.665 39.000 -0.145 0.000 1.019 111 F HN -0.112 nan 8.300 nan 0.000 0.489 112 Q N 0.008 119.738 119.800 -0.116 0.000 2.084 112 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 112 Q C 2.284 178.170 176.000 -0.190 0.000 0.978 112 Q CA 1.940 57.640 55.803 -0.172 0.000 0.844 112 Q CB -0.257 28.553 28.738 0.119 0.000 0.898 112 Q HN 0.439 nan 8.270 nan 0.000 0.426 113 R N 0.514 121.054 120.500 0.066 0.000 2.081 113 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 113 R C 2.313 178.550 176.300 -0.105 0.000 1.131 113 R CA 1.359 57.500 56.100 0.068 0.000 0.960 113 R CB -0.277 30.165 30.300 0.237 0.000 0.856 113 R HN 0.327 nan 8.270 nan 0.000 0.436 114 Q N 1.025 120.770 119.800 -0.092 0.000 2.124 114 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 114 Q C 2.063 177.946 176.000 -0.195 0.000 0.977 114 Q CA 1.357 57.107 55.803 -0.089 0.000 0.850 114 Q CB 0.004 28.748 28.738 0.010 0.000 0.901 114 Q HN 0.375 nan 8.270 nan 0.000 0.429 115 I N 0.093 120.440 120.570 -0.371 0.000 2.179 115 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 115 I C 2.582 178.510 176.117 -0.315 0.000 1.088 115 I CA 1.108 62.181 61.300 -0.378 0.000 1.357 115 I CB -0.214 37.474 38.000 -0.520 0.000 1.051 115 I HN 0.149 nan 8.210 nan 0.000 0.409 116 R N 1.201 121.458 120.500 -0.405 0.000 2.083 116 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 116 R C 2.187 178.321 176.300 -0.276 0.000 1.137 116 R CA 2.377 58.202 56.100 -0.458 0.000 0.951 116 R CB -0.866 29.002 30.300 -0.720 0.000 0.851 116 R HN 0.489 nan 8.270 nan 0.000 0.434 117 T N -3.069 111.370 114.554 -0.190 0.000 3.107 117 T HA 0.098 4.448 4.350 -0.000 0.000 0.249 117 T C 0.896 175.543 174.700 -0.088 0.000 1.096 117 T CA 0.036 62.072 62.100 -0.107 0.000 1.012 117 T CB -0.909 67.929 68.868 -0.050 0.000 0.977 117 T HN 0.243 nan 8.240 nan 0.000 0.527 118 C N 4.865 124.102 119.300 -0.105 0.000 2.633 118 C HA 0.289 4.749 4.460 -0.000 0.000 0.415 118 C C -0.589 174.358 174.990 -0.071 0.000 1.393 118 C CA -1.687 57.284 59.018 -0.078 0.000 1.700 118 C CB 0.614 28.309 27.740 -0.074 0.000 2.541 118 C HN 0.386 nan 8.230 nan 0.000 0.603 119 P HA 0.014 nan 4.420 nan 0.000 0.245 119 P C -0.298 176.980 177.300 -0.037 0.000 1.212 119 P CA 1.010 64.079 63.100 -0.052 0.000 0.774 119 P CB -0.002 31.663 31.700 -0.058 0.000 0.999 120 K N 0.867 121.248 120.400 -0.031 0.000 2.207 120 K HA 0.472 4.792 4.320 -0.000 0.000 0.255 120 K C -2.689 173.909 176.600 -0.003 0.000 0.941 120 K CA -2.771 53.511 56.287 -0.008 0.000 0.825 120 K CB 0.906 33.411 32.500 0.007 0.000 1.119 120 K HN -0.153 nan 8.250 nan 0.000 0.430 121 P HA -0.002 nan 4.420 nan 0.000 0.266 121 P C -0.886 176.433 177.300 0.031 0.000 1.195 121 P CA -0.276 62.835 63.100 0.019 0.000 0.768 121 P CB 0.534 32.260 31.700 0.042 0.000 0.838 122 V N 4.067 123.992 119.914 0.019 0.000 2.444 122 V HA 0.290 4.410 4.120 -0.000 0.000 0.294 122 V C -0.023 176.101 176.094 0.051 0.000 1.022 122 V CA -0.611 61.708 62.300 0.032 0.000 0.850 122 V CB 2.089 33.904 31.823 -0.013 0.000 0.992 122 V HN 0.204 nan 8.190 nan 0.000 0.426 123 V N 4.332 124.294 119.914 0.081 0.000 2.417 123 V HA 0.783 4.903 4.120 -0.000 0.000 0.291 123 V C 0.585 176.737 176.094 0.097 0.000 1.024 123 V CA -0.343 62.004 62.300 0.079 0.000 0.861 123 V CB 1.503 33.379 31.823 0.087 0.000 0.985 123 V HN 1.007 nan 8.190 nan 0.000 0.436 127 A N 3.337 126.148 122.820 -0.015 0.000 2.318 127 A HA 0.999 5.319 4.320 -0.000 0.000 0.324 127 A C 0.735 178.272 177.584 -0.078 0.000 1.170 127 A CA 0.429 52.437 52.037 -0.048 0.000 0.810 127 A CB 1.374 20.369 19.000 -0.008 0.000 1.198 127 A HN 2.578 nan 8.150 nan 0.000 0.484 128 G N 0.822 109.515 108.800 -0.179 0.000 2.539 128 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.256 128 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.256 128 G C -0.310 174.385 174.900 -0.342 0.000 1.233 128 G CA 0.220 45.150 45.100 -0.284 0.000 0.936 128 G HN 1.132 nan 8.290 nan 0.000 0.571 129 Y N 0.875 121.117 120.300 -0.096 0.000 2.465 129 Y HA 0.477 5.027 4.550 -0.000 0.000 0.331 129 Y C 1.173 177.063 175.900 -0.017 0.000 1.102 129 Y CA 0.808 58.849 58.100 -0.097 0.000 1.358 129 Y CB 1.483 39.921 38.460 -0.037 0.000 1.213 129 Y HN 0.623 nan 8.280 nan 0.000 0.525 130 S N 5.573 121.311 115.700 0.064 0.000 2.399 130 S HA 0.601 5.071 4.470 -0.000 0.000 0.215 130 S C -1.199 173.585 174.600 0.306 0.000 1.456 130 S CA -0.575 57.768 58.200 0.238 0.000 1.199 130 S CB -0.618 62.584 63.200 0.004 0.000 1.063 130 S HN 0.469 nan 8.310 nan 0.000 0.476 131 I N 2.954 123.696 120.570 0.286 0.000 2.689 131 I HA 0.595 4.765 4.170 -0.000 0.000 0.299 131 I C 1.281 177.512 176.117 0.191 0.000 1.059 131 I CA -0.010 61.406 61.300 0.193 0.000 1.055 131 I CB 0.940 38.993 38.000 0.087 0.000 1.243 131 I HN 0.788 nan 8.210 nan 0.000 0.425 132 G N 4.301 113.190 108.800 0.149 0.000 2.591 132 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.298 132 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.298 132 G C 0.938 175.997 174.900 0.265 0.000 1.195 132 G CA 0.555 45.749 45.100 0.157 0.000 0.989 132 G HN 1.021 nan 8.290 nan 0.000 0.551 133 G N 0.427 109.389 108.800 0.269 0.000 2.448 133 G HA2 0.246 4.206 3.960 -0.000 0.000 0.219 133 G HA3 0.246 4.206 3.960 -0.000 0.000 0.219 133 G C 1.791 176.993 174.900 0.503 0.000 1.127 133 G CA 1.857 47.212 45.100 0.426 0.000 0.766 133 G HN 1.763 nan 8.290 nan 0.000 0.552 134 G N -0.875 108.190 108.800 0.442 0.000 2.448 134 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 134 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 134 G C 1.502 176.739 174.900 0.561 0.000 1.135 134 G CA 0.989 46.386 45.100 0.496 0.000 0.784 134 G HN 0.550 nan 8.290 nan 0.000 0.543 135 H N 0.115 119.402 119.070 0.361 0.000 2.372 135 H HA 0.002 4.558 4.556 -0.000 0.000 0.301 135 H C 2.596 178.063 175.328 0.232 0.000 1.065 135 H CA 1.266 57.528 56.048 0.356 0.000 1.364 135 H CB 0.246 30.150 29.762 0.237 0.000 1.406 135 H HN 0.157 nan 8.280 nan 0.000 0.521 136 V N 1.681 121.728 119.914 0.221 0.000 2.392 136 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 136 V C 2.920 179.067 176.094 0.089 0.000 1.059 136 V CA 1.369 63.759 62.300 0.150 0.000 1.051 136 V CB -0.628 31.374 31.823 0.299 0.000 0.658 136 V HN 0.361 nan 8.190 nan 0.000 0.455 137 L N -0.392 120.962 121.223 0.218 0.000 2.017 137 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 137 L C 1.759 178.762 176.870 0.221 0.000 1.073 137 L CA 1.297 56.276 54.840 0.232 0.000 0.745 137 L CB -0.794 41.481 42.059 0.362 0.000 0.894 137 L HN 0.653 nan 8.230 nan 0.000 0.432 142 D N 0.464 120.858 120.400 -0.010 0.000 2.117 142 D HA -0.025 4.615 4.640 -0.000 0.000 0.197 142 D C 0.317 176.648 176.300 0.051 0.000 0.987 142 D CA 1.562 55.574 54.000 0.019 0.000 0.829 142 D CB 0.318 41.128 40.800 0.016 0.000 0.961 142 D HN 0.437 nan 8.370 nan 0.000 0.460 143 L N -0.731 120.526 121.223 0.055 0.000 2.350 143 L HA 0.409 4.749 4.340 -0.000 0.000 0.260 143 L C -0.483 176.395 176.870 0.013 0.000 1.015 143 L CA -0.577 54.297 54.840 0.056 0.000 0.821 143 L CB 2.636 44.761 42.059 0.111 0.000 1.370 143 L HN -0.350 nan 8.230 nan 0.000 0.416 144 T N 2.701 117.228 114.554 -0.045 0.000 2.881 144 T HA 0.559 4.909 4.350 -0.000 0.000 0.291 144 T C -0.635 173.924 174.700 -0.234 0.000 0.990 144 T CA -0.348 61.695 62.100 -0.095 0.000 0.976 144 T CB 1.482 70.331 68.868 -0.032 0.000 0.970 144 T HN 0.171 nan 8.240 nan 0.000 0.438 145 I N 3.053 123.465 120.570 -0.263 0.000 2.330 145 I HA 0.644 4.814 4.170 -0.000 0.000 0.289 145 I C 0.336 176.332 176.117 -0.202 0.000 1.001 145 I CA -0.947 60.148 61.300 -0.343 0.000 1.193 145 I CB 0.742 38.500 38.000 -0.404 0.000 1.345 145 I HN 0.686 nan 8.210 nan 0.000 0.461 146 A N 5.107 127.834 122.820 -0.154 0.000 2.337 146 A HA 0.886 5.206 4.320 -0.000 0.000 0.329 146 A C 0.068 177.621 177.584 -0.051 0.000 1.146 146 A CA -0.537 51.466 52.037 -0.056 0.000 0.800 146 A CB 1.356 20.406 19.000 0.083 0.000 1.220 146 A HN 0.807 nan 8.150 nan 0.000 0.472 147 A N 0.308 123.101 122.820 -0.045 0.000 2.287 147 A HA 0.482 4.802 4.320 -0.000 0.000 0.273 147 A C 1.113 178.681 177.584 -0.027 0.000 1.091 147 A CA -0.005 52.009 52.037 -0.038 0.000 0.817 147 A CB 0.240 19.215 19.000 -0.042 0.000 1.069 147 A HN 0.927 nan 8.150 nan 0.000 0.492 148 E N 0.921 121.107 120.200 -0.023 0.000 2.265 148 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 148 E C 0.734 177.314 176.600 -0.032 0.000 0.996 148 E CA 1.559 57.949 56.400 -0.017 0.000 0.832 148 E CB -0.087 29.604 29.700 -0.015 0.000 0.756 148 E HN 0.759 nan 8.360 nan 0.000 0.491 149 N N 0.287 118.950 118.700 -0.061 0.000 2.268 149 N HA 0.055 4.795 4.740 -0.000 0.000 0.204 149 N C -0.154 175.252 175.510 -0.173 0.000 1.124 149 N CA 0.278 53.265 53.050 -0.104 0.000 0.838 149 N CB -0.078 38.344 38.487 -0.108 0.000 0.994 149 N HN 0.024 nan 8.380 nan 0.000 0.489 150 A N 0.969 123.699 122.820 -0.150 0.000 2.425 150 A HA 0.486 4.805 4.320 -0.000 0.000 0.249 150 A C -0.136 177.229 177.584 -0.365 0.000 1.084 150 A CA -0.174 51.677 52.037 -0.311 0.000 0.781 150 A CB 0.255 19.088 19.000 -0.277 0.000 1.019 150 A HN 0.282 nan 8.150 nan 0.000 0.490 151 I N 1.863 122.070 120.570 -0.604 0.000 2.498 151 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 151 I C -1.036 174.787 176.117 -0.490 0.000 1.032 151 I CA -0.217 60.860 61.300 -0.371 0.000 1.073 151 I CB 1.220 39.026 38.000 -0.323 0.000 1.251 151 I HN 0.543 nan 8.210 nan 0.000 0.426 152 F N 2.807 122.792 119.950 0.059 0.000 2.561 152 F HA 0.876 5.403 4.527 -0.000 0.000 0.321 152 F C 0.695 176.459 175.800 -0.059 0.000 1.065 152 F CA -0.486 57.547 58.000 0.054 0.000 0.934 152 F CB 2.491 41.550 39.000 0.099 0.000 1.215 152 F HN 0.603 nan 8.300 nan 0.000 0.471 153 G N 1.182 109.832 108.800 -0.251 0.000 2.339 153 G HA2 0.345 4.305 3.960 -0.000 0.000 0.302 153 G HA3 0.345 4.305 3.960 -0.000 0.000 0.302 153 G C -2.254 172.452 174.900 -0.325 0.000 1.425 153 G CA -1.012 43.907 45.100 -0.301 0.000 0.899 153 G HN 0.341 nan 8.290 nan 0.000 0.619 154 Q N -0.944 118.673 119.800 -0.306 0.000 2.195 154 Q HA 0.752 5.092 4.340 -0.000 0.000 0.250 154 Q C 0.885 176.839 176.000 -0.077 0.000 0.988 154 Q CA 0.103 55.739 55.803 -0.278 0.000 0.911 154 Q CB 1.590 29.889 28.738 -0.731 0.000 1.258 154 Q HN 1.061 nan 8.270 nan 0.000 0.475 155 T N -5.150 109.417 114.554 0.023 0.000 3.073 155 T HA 0.124 4.474 4.350 -0.000 0.000 0.264 155 T C 1.452 176.238 174.700 0.145 0.000 0.893 155 T CA 0.446 62.587 62.100 0.070 0.000 0.863 155 T CB -0.199 68.691 68.868 0.036 0.000 1.247 155 T HN 0.556 nan 8.240 nan 0.000 0.546 156 G N 3.397 112.343 108.800 0.244 0.000 2.732 156 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.222 156 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.222 156 G C -0.557 174.501 174.900 0.263 0.000 1.203 156 G CA 1.637 46.921 45.100 0.307 0.000 0.780 156 G HN 0.484 nan 8.290 nan 0.000 0.621 157 P HA -0.013 nan 4.420 nan 0.000 0.221 157 P C 1.626 179.013 177.300 0.146 0.000 1.145 157 P CA 1.408 64.645 63.100 0.227 0.000 0.795 157 P CB -0.026 31.823 31.700 0.248 0.000 0.775 158 K N -0.239 120.239 120.400 0.131 0.000 2.148 158 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 158 K C 1.333 177.973 176.600 0.065 0.000 1.050 158 K CA 1.141 57.476 56.287 0.081 0.000 0.942 158 K CB -0.103 32.435 32.500 0.063 0.000 0.724 158 K HN -0.003 nan 8.250 nan 0.000 0.446 159 V N -1.045 118.916 119.914 0.079 0.000 3.644 159 V HA 0.167 4.287 4.120 -0.000 0.000 0.267 159 V C 1.184 177.320 176.094 0.071 0.000 1.277 159 V CA 0.788 63.122 62.300 0.057 0.000 1.096 159 V CB 0.757 32.605 31.823 0.042 0.000 0.828 159 V HN 0.623 nan 8.190 nan 0.000 0.446 160 G N 0.230 109.096 108.800 0.111 0.000 2.213 160 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.226 160 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.226 160 G C 0.525 175.535 174.900 0.184 0.000 0.992 160 G CA 0.450 45.628 45.100 0.130 0.000 0.632 160 G HN 0.557 nan 8.290 nan 0.000 0.511 161 S N -0.148 115.642 115.700 0.150 0.000 2.681 161 S HA 0.921 5.391 4.470 -0.000 0.000 0.270 161 S C -0.267 174.479 174.600 0.244 0.000 1.209 161 S CA 0.423 58.670 58.200 0.078 0.000 0.988 161 S CB 0.670 63.887 63.200 0.029 0.000 1.006 161 S HN 1.616 nan 8.310 nan 0.000 0.558 162 F N -0.166 119.859 119.950 0.125 0.000 2.746 162 F HA 0.454 4.981 4.527 -0.000 0.000 0.311 162 F C -1.568 174.260 175.800 0.047 0.000 1.135 162 F CA -1.122 56.940 58.000 0.103 0.000 0.954 162 F CB 0.891 39.869 39.000 -0.038 0.000 1.276 162 F HN 0.419 nan 8.300 nan 0.000 0.440 163 D N 1.592 122.140 120.400 0.246 0.000 2.477 163 D HA 0.346 4.986 4.640 -0.000 0.000 0.239 163 D C 0.527 176.818 176.300 -0.014 0.000 1.102 163 D CA -0.151 53.967 54.000 0.197 0.000 0.901 163 D CB 1.336 42.391 40.800 0.425 0.000 1.026 163 D HN 0.940 nan 8.370 nan 0.000 0.515 164 G N 2.079 110.951 108.800 0.121 0.000 3.233 164 G HA2 0.274 4.234 3.960 -0.000 0.000 0.227 164 G HA3 0.274 4.234 3.960 -0.000 0.000 0.227 164 G C 0.815 175.696 174.900 -0.032 0.000 1.175 164 G CA 0.150 45.223 45.100 -0.044 0.000 0.781 164 G HN 0.492 nan 8.290 nan 0.000 0.542 165 G N -0.164 108.637 108.800 0.001 0.000 3.311 165 G HA2 0.175 4.135 3.960 -0.000 0.000 0.169 165 G HA3 0.175 4.135 3.960 -0.000 0.000 0.169 165 G C 1.050 175.954 174.900 0.008 0.000 1.852 165 G CA -0.209 44.832 45.100 -0.099 0.000 1.010 165 G HN 0.184 nan 8.290 nan 0.000 0.530 166 W N 1.445 122.791 121.300 0.077 0.000 2.465 166 W HA 0.024 4.684 4.660 0.000 0.000 0.268 166 W C 2.532 179.181 176.519 0.216 0.000 1.242 166 W CA 0.779 58.194 57.345 0.116 0.000 1.248 166 W CB -0.987 28.477 29.460 0.006 0.000 1.118 166 W HN 0.491 nan 8.180 nan 0.000 0.587 167 G N 0.248 109.303 108.800 0.426 0.000 2.462 167 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.220 167 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.220 167 G C 1.661 176.924 174.900 0.604 0.000 1.121 167 G CA 1.537 46.956 45.100 0.531 0.000 0.758 167 G HN 0.264 nan 8.290 nan 0.000 0.559 168 A N 0.596 123.596 122.820 0.300 0.000 2.011 168 A HA 0.282 4.602 4.320 -0.000 0.000 0.204 168 A C 2.633 180.332 177.584 0.191 0.000 1.520 168 A CA 1.460 53.608 52.037 0.185 0.000 0.819 168 A CB -0.646 18.208 19.000 -0.244 0.000 1.087 168 A HN 0.560 nan 8.150 nan 0.000 0.526 169 S N -0.847 114.943 115.700 0.150 0.000 2.359 169 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 169 S C 1.189 175.932 174.600 0.239 0.000 1.035 169 S CA 1.077 59.371 58.200 0.156 0.000 1.018 169 S CB -0.824 62.455 63.200 0.130 0.000 0.876 169 S HN 0.477 nan 8.310 nan 0.000 0.448 173 R N 0.557 120.989 120.500 -0.114 0.000 2.316 173 R HA 0.242 4.582 4.340 -0.000 0.000 0.202 173 R C 1.363 177.518 176.300 -0.241 0.000 1.029 173 R CA 1.155 57.161 56.100 -0.157 0.000 1.018 173 R CB -0.443 29.768 30.300 -0.148 0.000 0.888 173 R HN 0.701 nan 8.270 nan 0.000 0.471 174 I N -0.520 119.881 120.570 -0.282 0.000 2.900 174 I HA -0.093 4.077 4.170 -0.000 0.000 0.251 174 I C 1.842 177.865 176.117 -0.156 0.000 1.102 174 I CA 0.568 61.716 61.300 -0.253 0.000 1.457 174 I CB 0.095 37.911 38.000 -0.305 0.000 1.285 174 I HN -0.144 nan 8.210 nan 0.000 0.459 175 V N -1.608 118.226 119.914 -0.133 0.000 3.643 175 V HA 0.608 4.728 4.120 -0.000 0.000 0.280 175 V C 0.762 176.805 176.094 -0.086 0.000 1.351 175 V CA 0.128 62.362 62.300 -0.111 0.000 1.073 175 V CB -0.650 31.097 31.823 -0.126 0.000 0.863 175 V HN 0.499 nan 8.190 nan 0.000 0.436 176 G N 0.325 109.081 108.800 -0.073 0.000 2.699 176 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.686 176 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.686 176 G C -0.047 174.826 174.900 -0.046 0.000 1.301 176 G CA 0.154 45.221 45.100 -0.054 0.000 0.816 176 G HN 0.168 nan 8.290 nan 0.000 0.595 177 Q N -0.127 119.651 119.800 -0.037 0.000 2.119 177 Q HA -0.071 4.269 4.340 -0.000 0.000 0.201 177 Q C 2.656 178.620 176.000 -0.060 0.000 0.972 177 Q CA 1.608 57.388 55.803 -0.038 0.000 0.847 177 Q CB -0.157 28.565 28.738 -0.027 0.000 0.903 177 Q HN 0.606 nan 8.270 nan 0.000 0.433 178 K N 0.736 121.104 120.400 -0.054 0.000 2.025 178 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 178 K C 1.953 178.507 176.600 -0.077 0.000 1.049 178 K CA 0.752 57.002 56.287 -0.061 0.000 0.933 178 K CB -0.080 32.398 32.500 -0.037 0.000 0.714 178 K HN 0.022 nan 8.250 nan 0.000 0.438 179 K N 0.669 121.026 120.400 -0.072 0.000 2.148 179 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 179 K C 2.063 178.602 176.600 -0.101 0.000 1.050 179 K CA 1.007 57.238 56.287 -0.092 0.000 0.942 179 K CB -0.153 32.281 32.500 -0.111 0.000 0.724 179 K HN 0.118 nan 8.250 nan 0.000 0.446 180 A N 1.230 124.010 122.820 -0.067 0.000 1.898 180 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 180 A C 2.187 179.768 177.584 -0.005 0.000 1.181 180 A CA 1.207 53.250 52.037 0.010 0.000 0.620 180 A CB -0.334 18.708 19.000 0.070 0.000 0.819 180 A HN 0.248 nan 8.150 nan 0.000 0.442 181 R N -0.455 119.927 120.500 -0.198 0.000 2.096 181 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 181 R C 2.300 178.270 176.300 -0.551 0.000 1.127 181 R CA 1.459 57.174 56.100 -0.643 0.000 0.968 181 R CB -0.296 29.571 30.300 -0.720 0.000 0.861 181 R HN 0.821 nan 8.270 nan 0.000 0.440 182 E N 1.275 121.346 120.200 -0.214 0.000 2.051 182 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 182 E C 1.940 178.573 176.600 0.055 0.000 0.991 182 E CA 1.238 57.615 56.400 -0.037 0.000 0.799 182 E CB -0.073 29.636 29.700 0.015 0.000 0.748 182 E HN 0.287 nan 8.360 nan 0.000 0.449 183 I N -0.253 120.313 120.570 -0.006 0.000 2.151 183 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 183 I C 2.045 178.143 176.117 -0.032 0.000 1.080 183 I CA 1.538 62.815 61.300 -0.039 0.000 1.339 183 I CB -0.326 37.530 38.000 -0.240 0.000 1.039 183 I HN 0.326 nan 8.210 nan 0.000 0.409 184 W N -0.444 120.903 121.300 0.078 0.000 2.443 184 W HA -0.081 4.579 4.660 0.000 0.000 0.296 184 W C 2.367 179.097 176.519 0.351 0.000 1.202 184 W CA 0.198 57.658 57.345 0.192 0.000 1.312 184 W CB -0.312 29.262 29.460 0.190 0.000 1.120 184 W HN -0.052 nan 8.180 nan 0.000 0.536 185 F N -0.509 119.617 119.950 0.294 0.000 2.206 185 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 185 F C 1.855 177.737 175.800 0.136 0.000 1.090 185 F CA 0.968 59.078 58.000 0.184 0.000 1.323 185 F CB -1.311 37.769 39.000 0.132 0.000 1.028 185 F HN -0.161 nan 8.300 nan 0.000 0.492 186 L N -1.985 119.424 121.223 0.309 0.000 2.463 186 L HA 0.113 4.452 4.340 -0.000 0.000 0.219 186 L C 1.082 178.029 176.870 0.128 0.000 1.088 186 L CA 0.380 55.330 54.840 0.183 0.000 0.849 186 L CB -0.419 41.724 42.059 0.141 0.000 1.012 186 L HN 0.090 nan 8.230 nan 0.000 0.468 187 C N 0.917 120.297 119.300 0.135 0.000 4.365 187 C HA -0.194 4.266 4.460 -0.000 0.000 0.299 187 C C 1.342 176.344 174.990 0.020 0.000 1.409 187 C CA -0.025 59.037 59.018 0.073 0.000 2.007 187 C CB -2.986 24.805 27.740 0.084 0.000 1.264 187 C HN 0.393 nan 8.230 nan 0.000 0.777 188 R N -0.097 120.399 120.500 -0.007 0.000 2.652 188 R HA 0.464 4.803 4.340 -0.000 0.000 0.271 188 R C 0.405 176.574 176.300 -0.219 0.000 1.129 188 R CA -0.201 55.795 56.100 -0.174 0.000 1.200 188 R CB 0.470 30.540 30.300 -0.383 0.000 1.146 188 R HN 0.560 nan 8.270 nan 0.000 0.581 189 Q N 0.509 120.135 119.800 -0.290 0.000 2.274 189 Q HA 0.319 4.659 4.340 -0.000 0.000 0.260 189 Q C -1.412 174.358 176.000 -0.383 0.000 0.974 189 Q CA -0.424 55.280 55.803 -0.165 0.000 0.876 189 Q CB 1.748 30.465 28.738 -0.036 0.000 1.297 189 Q HN 0.426 nan 8.270 nan 0.000 0.446 190 Y N 0.756 121.084 120.300 0.047 0.000 2.409 190 Y HA 0.179 4.729 4.550 -0.000 0.000 0.343 190 Y C 0.016 175.994 175.900 0.129 0.000 0.973 190 Y CA -1.118 57.023 58.100 0.068 0.000 1.064 190 Y CB 1.343 39.837 38.460 0.057 0.000 1.207 190 Y HN 0.676 nan 8.280 nan 0.000 0.452 191 D N 0.814 121.333 120.400 0.198 0.000 2.433 191 D HA 0.341 4.981 4.640 -0.000 0.000 0.255 191 D C 1.069 177.499 176.300 0.216 0.000 1.226 191 D CA -0.216 53.876 54.000 0.153 0.000 1.015 191 D CB 0.688 41.522 40.800 0.057 0.000 1.091 191 D HN 0.540 nan 8.370 nan 0.000 0.527 192 A N -0.590 122.331 122.820 0.169 0.000 1.933 192 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 192 A C 2.067 179.684 177.584 0.056 0.000 1.175 192 A CA 2.170 54.307 52.037 0.167 0.000 0.628 192 A CB -1.029 18.034 19.000 0.106 0.000 0.814 192 A HN 0.593 nan 8.150 nan 0.000 0.444 193 Q N -0.115 119.710 119.800 0.043 0.000 2.079 193 Q HA -0.170 4.170 4.340 -0.000 0.000 0.200 193 Q C 2.121 178.127 176.000 0.010 0.000 0.974 193 Q CA 2.188 58.002 55.803 0.017 0.000 0.840 193 Q CB -0.430 28.320 28.738 0.019 0.000 0.898 193 Q HN 0.757 nan 8.270 nan 0.000 0.430 194 Q N -0.669 119.158 119.800 0.045 0.000 2.084 194 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 194 Q C 2.041 178.022 176.000 -0.032 0.000 0.978 194 Q CA 1.411 57.247 55.803 0.056 0.000 0.844 194 Q CB -0.298 28.549 28.738 0.182 0.000 0.898 194 Q HN 0.505 nan 8.270 nan 0.000 0.426 195 A N 0.777 123.547 122.820 -0.083 0.000 1.933 195 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 195 A C 2.035 179.473 177.584 -0.242 0.000 1.175 195 A CA 1.174 53.034 52.037 -0.295 0.000 0.628 195 A CB -0.536 18.033 19.000 -0.717 0.000 0.814 195 A HN 0.344 nan 8.150 nan 0.000 0.444 196 L N 0.059 121.188 121.223 -0.156 0.000 2.056 196 L HA -0.012 4.327 4.340 -0.000 0.000 0.207 196 L C 0.473 177.296 176.870 -0.078 0.000 1.078 196 L CA 1.256 56.030 54.840 -0.109 0.000 0.749 196 L CB -0.589 41.433 42.059 -0.063 0.000 0.901 196 L HN 0.270 nan 8.230 nan 0.000 0.433 200 L N 1.468 122.590 121.223 -0.168 0.000 2.156 200 L HA 0.406 4.746 4.340 -0.000 0.000 0.208 200 L C 1.184 177.951 176.870 -0.171 0.000 1.095 200 L CA 1.707 56.438 54.840 -0.182 0.000 0.770 200 L CB 0.228 42.134 42.059 -0.256 0.000 0.914 200 L HN 0.351 nan 8.230 nan 0.000 0.439 201 V N -4.125 115.645 119.914 -0.240 0.000 2.960 201 V HA 0.486 4.606 4.120 -0.000 0.000 0.315 201 V C 0.550 176.565 176.094 -0.132 0.000 1.087 201 V CA -0.632 61.536 62.300 -0.220 0.000 0.982 201 V CB 1.596 33.212 31.823 -0.344 0.000 1.039 201 V HN 0.138 nan 8.190 nan 0.000 0.437 202 N N 0.519 119.148 118.700 -0.119 0.000 2.290 202 N HA 0.166 4.906 4.740 -0.000 0.000 0.179 202 N C 0.523 176.018 175.510 -0.025 0.000 1.016 202 N CA 1.323 54.350 53.050 -0.037 0.000 0.871 202 N CB 0.210 38.691 38.487 -0.010 0.000 0.987 202 N HN 0.928 nan 8.380 nan 0.000 0.431 203 T N -0.957 113.499 114.554 -0.162 0.000 2.802 203 T HA 0.516 4.866 4.350 -0.000 0.000 0.311 203 T C -2.059 172.571 174.700 -0.117 0.000 1.405 203 T CA -0.683 61.363 62.100 -0.091 0.000 1.016 203 T CB 1.114 69.959 68.868 -0.039 0.000 1.352 203 T HN -0.306 nan 8.240 nan 0.000 0.498 204 V N 3.497 123.382 119.914 -0.048 0.000 2.531 204 V HA 0.787 4.907 4.120 -0.000 0.000 0.301 204 V C -0.105 175.981 176.094 -0.014 0.000 1.034 204 V CA -0.576 61.703 62.300 -0.036 0.000 0.865 204 V CB 1.323 33.137 31.823 -0.015 0.000 0.995 204 V HN 0.890 nan 8.190 nan 0.000 0.424 205 V N 3.195 123.097 119.914 -0.021 0.000 3.102 205 V HA 0.798 4.918 4.120 -0.000 0.000 0.312 205 V C -2.904 173.187 176.094 -0.006 0.000 1.135 205 V CA -3.009 59.291 62.300 -0.001 0.000 1.022 205 V CB 2.139 33.967 31.823 0.008 0.000 1.056 205 V HN 0.620 nan 8.190 nan 0.000 0.436 206 P HA 0.143 nan 4.420 nan 0.000 0.267 206 P C 0.712 178.008 177.300 -0.007 0.000 1.200 206 P CA -0.106 62.990 63.100 -0.006 0.000 0.772 206 P CB 0.566 32.263 31.700 -0.006 0.000 0.855 207 L N 3.942 125.158 121.223 -0.012 0.000 2.043 207 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 207 L C 2.105 178.974 176.870 -0.000 0.000 1.075 207 L CA 2.494 57.327 54.840 -0.012 0.000 0.752 207 L CB -1.528 40.521 42.059 -0.018 0.000 0.891 207 L HN 0.445 nan 8.230 nan 0.000 0.432 208 A N -1.437 121.383 122.820 -0.000 0.000 2.070 208 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 208 A C 1.709 179.301 177.584 0.013 0.000 1.159 208 A CA 1.782 53.822 52.037 0.005 0.000 0.656 208 A CB -0.569 18.430 19.000 -0.001 0.000 0.800 208 A HN 0.564 nan 8.150 nan 0.000 0.453 209 D N -1.082 119.325 120.400 0.011 0.000 2.349 209 D HA 0.078 4.718 4.640 -0.000 0.000 0.214 209 D C 1.517 177.846 176.300 0.048 0.000 1.063 209 D CA -0.116 53.898 54.000 0.025 0.000 0.847 209 D CB 0.183 40.990 40.800 0.013 0.000 0.933 209 D HN 0.299 nan 8.370 nan 0.000 0.513 210 L N 1.561 122.803 121.223 0.031 0.000 1.990 210 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 210 L C 2.040 178.944 176.870 0.056 0.000 1.072 210 L CA 1.990 56.844 54.840 0.023 0.000 0.755 210 L CB -0.414 41.651 42.059 0.010 0.000 0.889 210 L HN -0.024 nan 8.230 nan 0.000 0.432 211 E N -0.581 119.671 120.200 0.088 0.000 2.072 211 E HA -0.264 4.086 4.350 -0.000 0.000 0.191 211 E C 2.166 178.871 176.600 0.174 0.000 0.985 211 E CA 1.371 57.856 56.400 0.142 0.000 0.801 211 E CB -0.103 29.704 29.700 0.178 0.000 0.750 211 E HN 0.699 nan 8.360 nan 0.000 0.452 212 K N 0.216 120.719 120.400 0.172 0.000 2.148 212 K HA -0.179 4.141 4.320 -0.000 0.000 0.204 212 K C 2.039 178.834 176.600 0.324 0.000 1.050 212 K CA 1.553 57.987 56.287 0.244 0.000 0.942 212 K CB -0.064 32.578 32.500 0.236 0.000 0.724 212 K HN -0.048 nan 8.250 nan 0.000 0.446 213 E N 1.283 121.643 120.200 0.267 0.000 2.047 213 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 213 E C 1.769 178.484 176.600 0.192 0.000 0.987 213 E CA 2.033 58.603 56.400 0.285 0.000 0.799 213 E CB -0.426 29.364 29.700 0.151 0.000 0.752 213 E HN 0.350 nan 8.360 nan 0.000 0.449 214 T N 0.023 114.624 114.554 0.077 0.000 2.720 214 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 214 T C 1.890 176.690 174.700 0.168 0.000 1.037 214 T CA 1.480 63.609 62.100 0.049 0.000 1.144 214 T CB -0.396 68.503 68.868 0.053 0.000 0.864 214 T HN 0.010 nan 8.240 nan 0.000 0.444 215 V N 1.634 121.656 119.914 0.180 0.000 2.343 215 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 215 V C 2.623 178.783 176.094 0.110 0.000 1.051 215 V CA 1.919 64.309 62.300 0.150 0.000 1.036 215 V CB -0.661 31.234 31.823 0.120 0.000 0.654 215 V HN 0.412 nan 8.190 nan 0.000 0.451 216 R N -1.058 119.508 120.500 0.109 0.000 2.083 216 R HA -0.236 4.104 4.340 -0.000 0.000 0.237 216 R C 2.127 178.492 176.300 0.109 0.000 1.137 216 R CA 2.426 58.523 56.100 -0.006 0.000 0.951 216 R CB -0.428 29.785 30.300 -0.144 0.000 0.851 216 R HN 0.505 nan 8.270 nan 0.000 0.434 217 W N 0.630 121.908 121.300 -0.036 0.000 2.338 217 W HA -0.149 4.510 4.660 -0.000 0.000 0.304 217 W C 2.598 179.112 176.519 -0.009 0.000 1.212 217 W CA 0.831 58.166 57.345 -0.017 0.000 1.264 217 W CB -1.012 28.455 29.460 0.011 0.000 1.142 217 W HN 0.204 nan 8.180 nan 0.000 0.512 218 C N -0.543 118.900 119.300 0.238 0.000 2.413 218 C HA -0.186 4.274 4.460 -0.000 0.000 0.276 218 C C 2.578 177.611 174.990 0.071 0.000 1.236 218 C CA 0.961 60.065 59.018 0.143 0.000 1.735 218 C CB -1.316 26.507 27.740 0.139 0.000 2.031 218 C HN 0.324 nan 8.230 nan 0.000 0.474 219 R N 0.493 121.016 120.500 0.037 0.000 2.120 219 R HA -0.030 4.310 4.340 -0.000 0.000 0.234 219 R C 1.072 177.352 176.300 -0.032 0.000 1.123 219 R CA 0.667 56.760 56.100 -0.012 0.000 0.975 219 R CB -0.149 30.124 30.300 -0.045 0.000 0.866 219 R HN 0.701 nan 8.270 nan 0.000 0.446 223 Q N 0.418 120.206 119.800 -0.020 0.000 2.425 223 Q HA 0.234 4.574 4.340 -0.000 0.000 0.204 223 Q C 0.160 176.147 176.000 -0.022 0.000 0.933 223 Q CA 0.514 56.302 55.803 -0.024 0.000 0.939 223 Q CB 0.108 28.824 28.738 -0.036 0.000 1.044 223 Q HN 0.407 nan 8.270 nan 0.000 0.513 224 N N 0.443 119.132 118.700 -0.019 0.000 2.476 224 N HA 0.064 4.804 4.740 -0.000 0.000 0.276 224 N C -0.512 174.992 175.510 -0.010 0.000 1.204 224 N CA -0.259 52.781 53.050 -0.017 0.000 0.974 224 N CB 0.882 39.356 38.487 -0.021 0.000 1.204 224 N HN -0.110 nan 8.380 nan 0.000 0.543 225 S N 1.567 117.262 115.700 -0.008 0.000 2.515 225 S HA 0.127 4.597 4.470 -0.000 0.000 0.285 225 S C -2.073 172.526 174.600 -0.002 0.000 1.265 225 S CA -0.979 57.219 58.200 -0.003 0.000 1.079 225 S CB -0.186 63.012 63.200 -0.002 0.000 0.877 225 S HN 0.266 nan 8.310 nan 0.000 0.493 229 L N 1.532 122.753 121.223 -0.004 0.000 2.046 229 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 229 L C 2.818 179.684 176.870 -0.007 0.000 1.077 229 L CA 2.148 56.985 54.840 -0.004 0.000 0.747 229 L CB -0.536 41.523 42.059 -0.001 0.000 0.896 229 L HN 0.693 nan 8.230 nan 0.000 0.432 230 R N -0.488 120.007 120.500 -0.009 0.000 2.081 230 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 230 R C 2.277 178.569 176.300 -0.013 0.000 1.131 230 R CA 1.765 57.857 56.100 -0.014 0.000 0.960 230 R CB -1.285 29.006 30.300 -0.016 0.000 0.856 230 R HN 0.262 nan 8.270 nan 0.000 0.436 231 C N 1.184 120.480 119.300 -0.007 0.000 2.429 231 C HA 0.028 4.488 4.460 -0.000 0.000 0.277 231 C C 2.697 177.681 174.990 -0.009 0.000 1.262 231 C CA 0.480 59.494 59.018 -0.007 0.000 1.733 231 C CB -0.919 26.819 27.740 -0.003 0.000 2.010 231 C HN 0.475 nan 8.230 nan 0.000 0.483 232 L N 0.645 121.863 121.223 -0.008 0.000 2.093 232 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 232 L C 2.644 179.509 176.870 -0.009 0.000 1.085 232 L CA 1.444 56.280 54.840 -0.007 0.000 0.755 232 L CB -0.584 41.471 42.059 -0.005 0.000 0.904 232 L HN 0.380 nan 8.230 nan 0.000 0.435 233 K N 0.414 120.805 120.400 -0.015 0.000 2.057 233 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 233 K C 2.131 178.711 176.600 -0.033 0.000 1.049 233 K CA 1.310 57.581 56.287 -0.026 0.000 0.931 233 K CB -0.076 32.403 32.500 -0.036 0.000 0.714 233 K HN 0.253 nan 8.250 nan 0.000 0.440 234 A N 0.950 123.753 122.820 -0.028 0.000 1.933 234 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 234 A C 2.293 179.868 177.584 -0.015 0.000 1.175 234 A CA 1.735 53.757 52.037 -0.025 0.000 0.628 234 A CB -0.717 18.273 19.000 -0.018 0.000 0.814 234 A HN 0.482 nan 8.150 nan 0.000 0.444 235 A N -0.242 122.572 122.820 -0.010 0.000 1.902 235 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 235 A C 2.145 179.732 177.584 0.004 0.000 1.181 235 A CA 1.478 53.514 52.037 -0.003 0.000 0.623 235 A CB -0.572 18.426 19.000 -0.004 0.000 0.818 235 A HN 0.460 nan 8.150 nan 0.000 0.443 236 L N -0.260 120.966 121.223 0.004 0.000 2.093 236 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 236 L C 2.180 179.065 176.870 0.024 0.000 1.085 236 L CA 1.080 55.931 54.840 0.019 0.000 0.755 236 L CB -0.569 41.504 42.059 0.022 0.000 0.904 236 L HN 0.317 nan 8.230 nan 0.000 0.435 237 N N 0.359 119.052 118.700 -0.012 0.000 2.244 237 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 237 N C 1.851 177.371 175.510 0.017 0.000 1.016 237 N CA 1.383 54.413 53.050 -0.033 0.000 0.866 237 N CB -0.312 38.127 38.487 -0.080 0.000 0.980 237 N HN 0.297 nan 8.380 nan 0.000 0.430 238 A N 0.425 123.255 122.820 0.017 0.000 2.070 238 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 238 A C 1.822 179.429 177.584 0.039 0.000 1.159 238 A CA 1.491 53.544 52.037 0.027 0.000 0.656 238 A CB -0.448 18.560 19.000 0.013 0.000 0.800 238 A HN 0.210 nan 8.150 nan 0.000 0.453 239 D N -1.706 118.722 120.400 0.045 0.000 2.348 239 D HA -0.046 4.594 4.640 -0.000 0.000 0.216 239 D C 1.398 177.745 176.300 0.078 0.000 0.970 239 D CA 1.318 55.349 54.000 0.052 0.000 0.889 239 D CB -0.129 40.701 40.800 0.050 0.000 0.912 239 D HN 0.423 nan 8.370 nan 0.000 0.524 240 C N -0.758 118.604 119.300 0.104 0.000 2.553 240 C HA 0.220 4.680 4.460 -0.000 0.000 0.447 240 C C 1.088 176.172 174.990 0.156 0.000 1.351 240 C CA -0.333 58.777 59.018 0.154 0.000 2.354 240 C CB -0.084 27.792 27.740 0.227 0.000 2.905 240 C HN 0.170 nan 8.230 nan 0.000 0.554 241 D N 1.088 121.575 120.400 0.144 0.000 2.370 241 D HA 0.317 4.957 4.640 -0.000 0.000 0.230 241 D C 1.455 177.808 176.300 0.088 0.000 1.143 241 D CA 0.960 55.053 54.000 0.155 0.000 0.834 241 D CB -0.392 40.523 40.800 0.191 0.000 0.944 241 D HN 0.523 nan 8.370 nan 0.000 0.504 242 G N 1.786 110.624 108.800 0.062 0.000 2.661 242 G HA2 -0.447 3.513 3.960 -0.000 0.000 0.327 242 G HA3 -0.447 3.513 3.960 -0.000 0.000 0.327 242 G C 1.055 175.974 174.900 0.031 0.000 1.320 242 G CA 0.570 45.693 45.100 0.038 0.000 0.997 242 G HN 0.362 nan 8.290 nan 0.000 0.543 243 Q N 0.139 119.953 119.800 0.023 0.000 2.170 243 Q HA 0.098 4.438 4.340 -0.000 0.000 0.203 243 Q C 3.168 179.183 176.000 0.026 0.000 0.976 243 Q CA 1.706 57.520 55.803 0.018 0.000 0.858 243 Q CB -0.286 28.459 28.738 0.012 0.000 0.907 243 Q HN 0.789 nan 8.270 nan 0.000 0.433 244 A N 0.928 123.771 122.820 0.038 0.000 1.933 244 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 244 A C 2.252 179.865 177.584 0.049 0.000 1.175 244 A CA 1.650 53.717 52.037 0.051 0.000 0.628 244 A CB -0.971 18.077 19.000 0.080 0.000 0.814 244 A HN 0.475 nan 8.150 nan 0.000 0.444 245 G N -0.556 108.274 108.800 0.049 0.000 2.430 245 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.216 245 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.216 245 G C 1.503 176.414 174.900 0.018 0.000 1.146 245 G CA 0.757 45.877 45.100 0.033 0.000 0.793 245 G HN 0.417 nan 8.290 nan 0.000 0.537 246 L N -0.039 121.194 121.223 0.018 0.000 2.083 246 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 246 L C 2.958 179.832 176.870 0.007 0.000 1.083 246 L CA 1.239 56.084 54.840 0.008 0.000 0.752 246 L CB -0.401 41.660 42.059 0.005 0.000 0.899 246 L HN 0.307 nan 8.230 nan 0.000 0.433 247 Q N 0.524 120.332 119.800 0.014 0.000 2.061 247 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 247 Q C 1.962 177.970 176.000 0.014 0.000 0.984 247 Q CA 1.862 57.675 55.803 0.016 0.000 0.846 247 Q CB 0.054 28.806 28.738 0.022 0.000 0.902 247 Q HN 0.578 nan 8.270 nan 0.000 0.421 248 E N 0.200 120.407 120.200 0.012 0.000 2.051 248 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 248 E C 2.112 178.713 176.600 0.002 0.000 0.991 248 E CA 1.051 57.454 56.400 0.005 0.000 0.799 248 E CB -0.149 29.547 29.700 -0.006 0.000 0.748 248 E HN 0.226 nan 8.360 nan 0.000 0.449 249 L N 1.204 122.427 121.223 -0.001 0.000 1.994 249 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 249 L C 2.277 179.143 176.870 -0.006 0.000 1.071 249 L CA 2.107 56.944 54.840 -0.005 0.000 0.745 249 L CB -0.792 41.263 42.059 -0.007 0.000 0.892 249 L HN 0.042 nan 8.230 nan 0.000 0.431 250 A N -0.629 122.186 122.820 -0.007 0.000 1.940 250 A HA -0.098 4.221 4.320 -0.000 0.000 0.219 250 A C 2.334 179.920 177.584 0.004 0.000 1.176 250 A CA 1.586 53.615 52.037 -0.013 0.000 0.631 250 A CB -1.589 17.403 19.000 -0.015 0.000 0.814 250 A HN 0.547 nan 8.150 nan 0.000 0.446 251 G N -0.156 108.654 108.800 0.018 0.000 2.422 251 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 251 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 251 G C 1.427 176.355 174.900 0.047 0.000 1.146 251 G CA 1.012 46.136 45.100 0.039 0.000 0.769 251 G HN 0.552 nan 8.290 nan 0.000 0.547 252 N N 1.073 119.789 118.700 0.028 0.000 2.270 252 N HA -0.031 4.708 4.740 -0.000 0.000 0.181 252 N C 2.530 178.061 175.510 0.035 0.000 1.016 252 N CA 1.056 54.124 53.050 0.030 0.000 0.870 252 N CB -0.288 38.207 38.487 0.013 0.000 0.979 252 N HN 0.311 nan 8.380 nan 0.000 0.431 253 A N 0.843 123.670 122.820 0.013 0.000 1.902 253 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 253 A C 1.561 179.157 177.584 0.020 0.000 1.181 253 A CA 1.097 53.130 52.037 -0.007 0.000 0.623 253 A CB -0.874 18.093 19.000 -0.054 0.000 0.818 253 A HN 0.226 nan 8.150 nan 0.000 0.443 257 F N 1.618 121.522 119.950 -0.077 0.000 2.134 257 F HA -0.006 4.521 4.527 -0.000 0.000 0.299 257 F C 1.370 177.085 175.800 -0.142 0.000 1.097 257 F CA 0.936 58.841 58.000 -0.159 0.000 1.264 257 F CB -0.266 38.573 39.000 -0.269 0.000 1.001 257 F HN -0.129 nan 8.300 nan 0.000 0.479 261 E N 0.997 121.221 120.200 0.039 0.000 2.058 261 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 261 E C 1.718 178.307 176.600 -0.018 0.000 0.997 261 E CA 1.979 58.443 56.400 0.106 0.000 0.801 261 E CB -0.218 29.651 29.700 0.280 0.000 0.746 261 E HN 0.896 nan 8.360 nan 0.000 0.450 262 E N 0.197 120.213 120.200 -0.307 0.000 2.110 262 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 262 E C 1.948 178.241 176.600 -0.511 0.000 0.988 262 E CA 1.134 57.030 56.400 -0.841 0.000 0.804 262 E CB -0.241 29.001 29.700 -0.763 0.000 0.745 262 E HN 0.250 nan 8.360 nan 0.000 0.458 263 G N -0.291 108.058 108.800 -0.752 0.000 2.848 263 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.208 263 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.208 263 G C 1.067 175.684 174.900 -0.472 0.000 1.152 263 G CA 0.061 44.400 45.100 -1.268 0.000 0.789 263 G HN 0.250 nan 8.290 nan 0.000 0.531 264 Q N -0.797 118.876 119.800 -0.212 0.000 2.217 264 Q HA 0.132 4.472 4.340 -0.000 0.000 0.217 264 Q C 1.742 177.753 176.000 0.017 0.000 0.844 264 Q CA -0.132 55.648 55.803 -0.040 0.000 0.957 264 Q CB 0.627 29.367 28.738 0.004 0.000 1.127 264 Q HN 0.400 nan 8.270 nan 0.000 0.503 265 E N 0.760 120.970 120.200 0.017 0.000 2.106 265 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 265 E C 1.800 178.402 176.600 0.004 0.000 0.984 265 E CA 1.745 58.163 56.400 0.028 0.000 0.806 265 E CB -0.341 29.342 29.700 -0.028 0.000 0.750 265 E HN 0.338 nan 8.360 nan 0.000 0.458 266 G N 0.984 109.824 108.800 0.067 0.000 2.421 266 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.216 266 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.216 266 G C 1.766 176.735 174.900 0.116 0.000 1.171 266 G CA 0.752 45.914 45.100 0.103 0.000 0.775 266 G HN 0.177 nan 8.290 nan 0.000 0.543 267 R N 0.850 121.416 120.500 0.110 0.000 2.092 267 R HA -0.032 4.308 4.340 -0.000 0.000 0.231 267 R C 2.144 178.538 176.300 0.156 0.000 1.119 267 R CA 1.299 57.483 56.100 0.140 0.000 0.970 267 R CB -0.707 29.653 30.300 0.100 0.000 0.864 267 R HN 0.240 nan 8.270 nan 0.000 0.440 268 N N 0.843 119.599 118.700 0.095 0.000 2.188 268 N HA -0.083 4.657 4.740 -0.000 0.000 0.184 268 N C 1.633 177.170 175.510 0.045 0.000 1.018 268 N CA 1.443 54.531 53.050 0.062 0.000 0.858 268 N CB -0.340 38.173 38.487 0.045 0.000 0.989 268 N HN 0.272 nan 8.380 nan 0.000 0.426 269 A N 0.658 123.508 122.820 0.050 0.000 1.877 269 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 269 A C 2.111 179.733 177.584 0.063 0.000 1.186 269 A CA 0.986 53.041 52.037 0.030 0.000 0.620 269 A CB -0.951 18.056 19.000 0.011 0.000 0.822 269 A HN 0.302 nan 8.150 nan 0.000 0.443 270 F N 1.683 121.631 119.950 -0.003 0.000 2.075 270 F HA -0.203 4.324 4.527 -0.000 0.000 0.297 270 F C 1.906 177.706 175.800 0.000 0.000 1.113 270 F CA 2.129 60.130 58.000 0.003 0.000 1.218 270 F CB -0.395 38.611 39.000 0.010 0.000 0.984 270 F HN 0.204 nan 8.300 nan 0.000 0.472 271 N N 0.459 119.054 118.700 -0.176 0.000 2.205 271 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 271 N C 1.244 176.613 175.510 -0.234 0.000 1.015 271 N CA 1.395 54.285 53.050 -0.266 0.000 0.862 271 N CB -0.483 37.983 38.487 -0.035 0.000 0.986 271 N HN 0.572 nan 8.380 nan 0.000 0.429 272 Q N 0.657 120.368 119.800 -0.147 0.000 2.222 272 Q HA 0.141 4.481 4.340 -0.000 0.000 0.206 272 Q C -0.545 175.384 176.000 -0.118 0.000 0.877 272 Q CA -0.232 55.506 55.803 -0.108 0.000 0.958 272 Q CB 0.423 29.125 28.738 -0.060 0.000 1.075 272 Q HN -0.004 nan 8.270 nan 0.000 0.483 273 K N 1.050 121.339 120.400 -0.185 0.000 3.451 273 K HA -0.233 4.087 4.320 -0.000 0.000 0.273 273 K C -0.527 176.030 176.600 -0.071 0.000 0.944 273 K CA 1.088 57.284 56.287 -0.152 0.000 0.734 273 K CB -1.928 30.489 32.500 -0.137 0.000 1.437 273 K HN 0.619 nan 8.250 nan 0.000 0.454 274 R N -1.891 118.583 120.500 -0.042 0.000 2.733 274 R HA 0.389 4.729 4.340 -0.000 0.000 0.272 274 R C -0.889 175.412 176.300 0.001 0.000 1.029 274 R CA -1.200 54.888 56.100 -0.021 0.000 0.888 274 R CB 0.877 31.157 30.300 -0.033 0.000 1.251 274 R HN -0.075 nan 8.270 nan 0.000 0.464 275 Q N 1.002 120.801 119.800 -0.001 0.000 2.327 275 Q HA 0.287 4.627 4.340 -0.000 0.000 0.254 275 Q C -2.086 173.892 176.000 -0.036 0.000 0.952 275 Q CA -1.641 54.165 55.803 0.005 0.000 0.884 275 Q CB 0.877 29.622 28.738 0.011 0.000 1.224 275 Q HN 0.408 nan 8.270 nan 0.000 0.422 276 P HA -0.009 nan 4.420 nan 0.000 0.268 276 P C -0.711 176.437 177.300 -0.254 0.000 1.205 276 P CA 0.209 63.187 63.100 -0.203 0.000 0.771 276 P CB 0.469 32.067 31.700 -0.171 0.000 0.858 277 D N 1.991 122.171 120.400 -0.367 0.000 2.421 277 D HA 0.223 4.863 4.640 -0.000 0.000 0.254 277 D C -0.431 175.740 176.300 -0.215 0.000 1.238 277 D CA -0.467 53.410 54.000 -0.206 0.000 0.919 277 D CB 0.069 40.804 40.800 -0.109 0.000 1.152 277 D HN 0.113 nan 8.370 nan 0.000 0.552 278 F N 1.271 121.345 119.950 0.207 0.000 2.765 278 F HA 0.016 4.543 4.527 -0.000 0.000 0.302 278 F C 2.508 178.474 175.800 0.277 0.000 1.111 278 F CA 0.098 58.309 58.000 0.352 0.000 1.359 278 F CB 0.293 39.431 39.000 0.230 0.000 1.097 278 F HN 0.339 nan 8.300 nan 0.000 0.577 279 S N 0.088 115.930 115.700 0.236 0.000 2.447 279 S HA -0.186 4.284 4.470 -0.000 0.000 0.233 279 S C 1.788 176.418 174.600 0.051 0.000 1.006 279 S CA 0.757 59.038 58.200 0.134 0.000 0.957 279 S CB -0.383 62.858 63.200 0.067 0.000 0.773 279 S HN 0.386 nan 8.310 nan 0.000 0.507 280 K N 0.319 120.680 120.400 -0.065 0.000 2.152 280 K HA 0.037 4.357 4.320 -0.000 0.000 0.206 280 K C -0.157 176.222 176.600 -0.368 0.000 1.048 280 K CA 0.805 56.897 56.287 -0.326 0.000 0.933 280 K CB -0.250 31.842 32.500 -0.681 0.000 0.721 280 K HN 0.440 nan 8.250 nan 0.000 0.447 281 F N 1.559 121.569 119.950 0.100 0.000 2.377 281 F HA 0.219 4.746 4.527 -0.000 0.000 0.328 281 F C 0.656 176.504 175.800 0.080 0.000 1.094 281 F CA -0.963 57.099 58.000 0.104 0.000 1.093 281 F CB 0.695 39.793 39.000 0.163 0.000 1.214 281 F HN -0.331 nan 8.300 nan 0.000 0.518 282 K N 1.497 122.045 120.400 0.246 0.000 2.168 282 K HA 0.373 4.693 4.320 -0.000 0.000 0.258 282 K C -0.356 176.321 176.600 0.129 0.000 1.010 282 K CA -0.539 55.834 56.287 0.143 0.000 0.929 282 K CB 0.656 33.219 32.500 0.105 0.000 0.998 282 K HN 0.561 nan 8.250 nan 0.000 0.479 283 R N 2.587 123.136 120.500 0.081 0.000 2.505 283 R HA 0.190 4.530 4.340 -0.000 0.000 0.284 283 R C -0.710 175.609 176.300 0.032 0.000 1.324 283 R CA -0.759 55.372 56.100 0.052 0.000 1.432 283 R CB 0.245 30.571 30.300 0.043 0.000 1.107 283 R HN 0.527 nan 8.270 nan 0.000 0.587 284 N N 3.114 121.831 118.700 0.028 0.000 2.344 284 N HA 0.074 4.814 4.740 -0.000 0.000 0.236 284 N C -1.401 174.110 175.510 0.002 0.000 1.279 284 N CA -0.545 52.514 53.050 0.016 0.000 0.882 284 N CB 0.093 38.588 38.487 0.015 0.000 1.110 284 N HN 0.354 nan 8.380 nan 0.000 0.436 285 P HA 0.000 nan 4.420 nan 0.000 0.216 285 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 285 P CB 0.000 31.699 31.700 -0.001 0.000 0.726