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 2vhp_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARYLGPKLKL SRREGTDLFL KSGVRAIDTK CKIEQAPGQH GARKPRLSDY DATA SEQUENCE GVQLREKQKV RRIYGVLERQ FRNYYKEAAR LKGNTGENLL ALLEGRLDNV DATA SEQUENCE VYRMGFGATR AEARQLVSHK AIMVNGRVVN IASYQVSPND VVSIREKAKK DATA SEQUENCE QSRVKAALEL AEQREKPTWL EVDAGKMEGT FKRKPERSDL SADINEHLIV DATA SEQUENCE ELYSK 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 0.000 177.631 177.584 0.078 0.000 1.274 1 A CA 0.000 52.075 52.037 0.064 0.000 0.836 1 A CB 0.000 19.032 19.000 0.054 0.000 0.831 2 R N 1.285 121.826 120.500 0.068 0.000 2.758 2 R HA -0.004 4.336 4.340 0.000 0.000 0.263 2 R C 1.082 177.444 176.300 0.104 0.000 1.010 2 R CA 0.335 56.484 56.100 0.082 0.000 1.114 2 R CB -0.052 30.278 30.300 0.049 0.000 0.985 2 R HN 0.940 nan 8.270 nan 0.000 0.439 3 Y N 2.438 122.756 120.300 0.030 0.000 2.026 3 Y HA -0.293 4.257 4.550 0.000 0.000 0.253 3 Y C 1.771 177.684 175.900 0.021 0.000 1.098 3 Y CA 2.386 60.502 58.100 0.026 0.000 1.074 3 Y CB -0.055 38.416 38.460 0.018 0.000 0.971 3 Y HN 0.606 nan 8.280 nan 0.000 0.482 4 L N -2.995 117.916 121.223 -0.519 0.000 1.988 4 L HA -0.173 4.167 4.340 0.000 0.000 0.490 4 L C 1.252 177.800 176.870 -0.536 0.000 0.728 4 L CA 0.206 54.792 54.840 -0.422 0.000 3.008 4 L CB -1.996 39.911 42.059 -0.253 0.000 0.828 4 L HN 0.595 nan 8.230 nan 0.000 0.711 5 G N 1.181 109.357 108.800 -1.039 0.000 2.486 5 G HA2 0.387 4.347 3.960 0.000 0.000 0.272 5 G HA3 0.387 4.347 3.960 0.000 0.000 0.272 5 G C -2.316 172.516 174.900 -0.114 0.000 1.426 5 G CA -0.197 44.615 45.100 -0.480 0.000 1.058 5 G HN 0.075 nan 8.290 nan 0.000 0.531 6 P HA 0.143 nan 4.420 nan 0.000 0.260 6 P C -0.159 177.324 177.300 0.304 0.000 1.207 6 P CA 0.258 63.447 63.100 0.148 0.000 0.780 6 P CB 0.917 32.677 31.700 0.099 0.000 0.789 7 K N 2.508 123.068 120.400 0.267 0.000 2.418 7 K HA 0.040 4.360 4.320 0.000 0.000 0.195 7 K C 1.702 178.327 176.600 0.041 0.000 1.035 7 K CA 0.171 56.589 56.287 0.220 0.000 1.003 7 K CB -0.120 32.485 32.500 0.175 0.000 0.793 7 K HN 0.367 nan 8.250 nan 0.000 0.494 8 L N 1.156 122.407 121.223 0.047 0.000 2.131 8 L HA -0.104 4.236 4.340 0.000 0.000 0.206 8 L C 1.532 178.399 176.870 -0.005 0.000 1.087 8 L CA 1.714 56.560 54.840 0.010 0.000 0.767 8 L CB -0.223 41.847 42.059 0.017 0.000 0.917 8 L HN 0.122 nan 8.230 nan 0.000 0.441 9 K N -0.122 120.290 120.400 0.021 0.000 2.074 9 K HA -0.229 4.091 4.320 0.000 0.000 0.209 9 K C 2.108 178.683 176.600 -0.042 0.000 1.048 9 K CA 1.372 57.666 56.287 0.012 0.000 0.926 9 K CB -0.205 32.333 32.500 0.064 0.000 0.713 9 K HN 0.323 nan 8.250 nan 0.000 0.444 10 L N 0.582 121.734 121.223 -0.118 0.000 2.051 10 L HA -0.317 4.024 4.340 0.000 0.000 0.214 10 L C 2.234 179.027 176.870 -0.128 0.000 1.076 10 L CA 1.498 56.218 54.840 -0.200 0.000 0.758 10 L CB -0.276 41.572 42.059 -0.351 0.000 0.890 10 L HN 0.222 nan 8.230 nan 0.000 0.433 11 S N -1.615 114.027 115.700 -0.098 0.000 2.384 11 S HA -0.020 4.450 4.470 0.000 0.000 0.217 11 S C 1.819 176.387 174.600 -0.054 0.000 1.041 11 S CA -0.072 58.081 58.200 -0.078 0.000 0.948 11 S CB -0.108 63.050 63.200 -0.069 0.000 0.872 11 S HN 0.257 nan 8.310 nan 0.000 0.512 12 R N 1.184 121.661 120.500 -0.038 0.000 2.227 12 R HA -0.183 4.157 4.340 0.000 0.000 0.246 12 R C 1.115 177.400 176.300 -0.025 0.000 1.119 12 R CA 1.667 57.752 56.100 -0.024 0.000 0.930 12 R CB -0.346 29.946 30.300 -0.013 0.000 0.912 12 R HN 0.179 nan 8.270 nan 0.000 0.435 13 R N 0.720 121.204 120.500 -0.026 0.000 2.288 13 R HA -0.032 4.308 4.340 0.000 0.000 0.330 13 R C -0.099 176.176 176.300 -0.042 0.000 1.069 13 R CA 0.909 56.994 56.100 -0.026 0.000 0.941 13 R CB 0.733 31.023 30.300 -0.017 0.000 0.998 13 R HN 0.295 nan 8.270 nan 0.000 0.452 14 E N 2.553 122.728 120.200 -0.042 0.000 1.739 14 E HA -0.020 4.330 4.350 0.000 0.000 0.197 14 E C 0.703 177.274 176.600 -0.048 0.000 0.719 14 E CA 1.287 57.655 56.400 -0.052 0.000 1.551 14 E CB -1.214 28.447 29.700 -0.066 0.000 4.431 14 E HN 0.745 nan 8.360 nan 0.000 0.638 15 G N -0.522 108.253 108.800 -0.041 0.000 2.254 15 G HA2 -0.267 3.693 3.960 0.000 0.000 0.225 15 G HA3 -0.267 3.693 3.960 0.000 0.000 0.225 15 G C 0.619 175.495 174.900 -0.040 0.000 1.003 15 G CA 0.634 45.713 45.100 -0.036 0.000 0.622 15 G HN 0.471 nan 8.290 nan 0.000 0.507 16 T N -0.228 114.293 114.554 -0.054 0.000 2.833 16 T HA 0.530 4.880 4.350 0.000 0.000 0.292 16 T C 0.988 175.653 174.700 -0.059 0.000 1.031 16 T CA 0.592 62.653 62.100 -0.065 0.000 0.937 16 T CB 1.466 70.277 68.868 -0.095 0.000 1.256 16 T HN 0.168 nan 8.240 nan 0.000 0.551 17 D N -1.456 118.905 120.400 -0.065 0.000 2.470 17 D HA 0.078 4.718 4.640 0.000 0.000 0.238 17 D C 0.655 176.920 176.300 -0.058 0.000 1.054 17 D CA 0.002 53.978 54.000 -0.041 0.000 0.896 17 D CB 0.005 40.804 40.800 -0.001 0.000 1.118 17 D HN 0.244 nan 8.370 nan 0.000 0.497 18 L N 0.633 121.781 121.223 -0.124 0.000 3.981 18 L HA -0.183 4.157 4.340 0.000 0.000 0.403 18 L C -0.103 176.720 176.870 -0.079 0.000 1.192 18 L CA 0.541 55.275 54.840 -0.177 0.000 0.910 18 L CB -2.838 39.136 42.059 -0.143 0.000 2.088 18 L HN 0.417 nan 8.230 nan 0.000 0.769 19 F N -1.668 118.248 119.950 -0.057 0.000 3.054 19 F HA -0.309 4.218 4.527 -0.000 0.000 0.264 19 F C 1.134 176.876 175.800 -0.098 0.000 0.956 19 F CA 0.261 58.238 58.000 -0.039 0.000 0.882 19 F CB -0.553 38.448 39.000 0.001 0.000 0.841 19 F HN 0.253 nan 8.300 nan 0.000 0.720 20 L N 1.179 122.444 121.223 0.069 0.000 2.309 20 L HA 0.311 4.651 4.340 0.000 0.000 0.282 20 L C 0.717 177.581 176.870 -0.011 0.000 1.036 20 L CA -0.812 54.016 54.840 -0.020 0.000 0.806 20 L CB 1.261 43.286 42.059 -0.056 0.000 1.220 20 L HN 0.067 nan 8.230 nan 0.000 0.429 21 K N 3.047 123.426 120.400 -0.035 0.000 3.974 21 K HA -0.179 4.141 4.320 0.000 0.000 0.280 21 K C -0.154 176.443 176.600 -0.006 0.000 0.949 21 K CA 0.562 56.836 56.287 -0.021 0.000 0.817 21 K CB -0.948 31.547 32.500 -0.008 0.000 1.535 21 K HN 0.648 nan 8.250 nan 0.000 0.444 22 S N 1.321 117.013 115.700 -0.013 0.000 3.864 22 S HA 0.251 4.721 4.470 0.000 0.000 0.202 22 S C 0.756 175.359 174.600 0.005 0.000 1.402 22 S CA 0.236 58.443 58.200 0.010 0.000 1.072 22 S CB -0.309 62.906 63.200 0.025 0.000 1.383 22 S HN 0.536 nan 8.310 nan 0.000 0.458 23 G N 0.739 109.541 108.800 0.003 0.000 2.569 23 G HA2 0.276 4.236 3.960 0.000 0.000 0.249 23 G HA3 0.276 4.236 3.960 0.000 0.000 0.249 23 G C 1.328 176.229 174.900 0.002 0.000 1.216 23 G CA -0.192 44.910 45.100 0.002 0.000 0.845 23 G HN 0.745 nan 8.290 nan 0.000 0.568 24 V N -0.095 119.818 119.914 -0.002 0.000 2.392 24 V HA -0.151 3.969 4.120 0.000 0.000 0.249 24 V C 1.909 178.003 176.094 -0.001 0.000 1.059 24 V CA 1.917 64.215 62.300 -0.004 0.000 1.051 24 V CB -0.734 31.085 31.823 -0.006 0.000 0.658 24 V HN 0.721 nan 8.190 nan 0.000 0.455 25 R N 1.147 121.648 120.500 0.001 0.000 4.609 25 R HA 0.661 5.001 4.340 0.000 0.000 0.235 25 R C 1.090 177.394 176.300 0.006 0.000 1.836 25 R CA 0.436 56.537 56.100 0.003 0.000 1.564 25 R CB -0.409 29.892 30.300 0.002 0.000 1.382 25 R HN 0.514 nan 8.270 nan 0.000 0.776 26 A N 2.235 125.060 122.820 0.009 0.000 2.877 26 A HA -0.041 4.279 4.320 0.000 0.000 0.167 26 A C 1.360 178.952 177.584 0.013 0.000 1.210 26 A CA 1.252 53.298 52.037 0.015 0.000 0.889 26 A CB -0.378 18.637 19.000 0.024 0.000 0.935 26 A HN 0.561 nan 8.150 nan 0.000 0.544 27 I N -0.853 119.727 120.570 0.017 0.000 3.321 27 I HA -0.438 3.732 4.170 0.000 0.000 0.235 27 I C 1.006 177.130 176.117 0.011 0.000 0.517 27 I CA 1.602 62.910 61.300 0.014 0.000 1.380 27 I CB -1.902 36.103 38.000 0.009 0.000 1.078 27 I HN 0.765 nan 8.210 nan 0.000 0.355 28 D N 0.044 120.451 120.400 0.012 0.000 3.958 28 D HA -0.300 4.340 4.640 0.000 0.000 0.210 28 D C 0.953 177.256 176.300 0.004 0.000 1.329 28 D CA 2.804 56.808 54.000 0.007 0.000 2.355 28 D CB -1.141 39.661 40.800 0.003 0.000 1.233 28 D HN 0.773 nan 8.370 nan 0.000 0.407 29 T N -0.635 113.921 114.554 0.004 0.000 2.709 29 T HA 0.152 4.502 4.350 0.000 0.000 0.345 29 T C 0.991 175.692 174.700 0.003 0.000 1.086 29 T CA 2.735 64.836 62.100 0.003 0.000 1.084 29 T CB 0.759 69.628 68.868 0.002 0.000 1.000 29 T HN 0.541 nan 8.240 nan 0.000 0.549 30 K N -0.351 120.050 120.400 0.002 0.000 3.548 30 K HA -0.122 4.198 4.320 0.000 0.000 0.296 30 K C 0.319 176.920 176.600 0.003 0.000 1.324 30 K CA 1.283 57.572 56.287 0.002 0.000 0.976 30 K CB -2.033 30.468 32.500 0.003 0.000 1.294 30 K HN 0.664 nan 8.250 nan 0.000 0.464 31 C N 0.172 119.474 119.300 0.002 0.000 3.680 31 C HA 0.269 4.729 4.460 0.000 0.000 0.301 31 C C 0.650 175.640 174.990 0.001 0.000 2.566 31 C CA -0.265 58.754 59.018 0.002 0.000 1.614 31 C CB 0.281 28.023 27.740 0.004 0.000 3.388 31 C HN 0.589 nan 8.230 nan 0.000 0.384 32 K N 0.642 121.042 120.400 0.000 0.000 3.426 32 K HA -0.262 4.058 4.320 0.000 0.000 0.315 32 K C 0.099 176.697 176.600 -0.002 0.000 1.293 32 K CA 1.088 57.374 56.287 -0.001 0.000 0.955 32 K CB -2.136 30.363 32.500 -0.001 0.000 1.238 32 K HN 0.702 nan 8.250 nan 0.000 0.441 33 I N 0.718 121.286 120.570 -0.003 0.000 3.411 33 I HA -0.275 3.895 4.170 0.000 0.000 0.291 33 I C 1.597 177.709 176.117 -0.007 0.000 1.273 33 I CA 2.239 63.535 61.300 -0.007 0.000 1.366 33 I CB 0.100 38.095 38.000 -0.008 0.000 1.327 33 I HN 0.825 nan 8.210 nan 0.000 0.596 34 E N 0.711 120.904 120.200 -0.011 0.000 4.851 34 E HA -0.339 4.011 4.350 0.000 0.000 0.191 34 E C 0.957 177.552 176.600 -0.008 0.000 0.953 34 E CA 1.610 58.003 56.400 -0.011 0.000 2.275 34 E CB -1.045 28.649 29.700 -0.009 0.000 1.723 34 E HN 0.863 nan 8.360 nan 0.000 0.514 35 Q N -0.638 119.160 119.800 -0.005 0.000 2.462 35 Q HA 0.469 4.809 4.340 0.000 0.000 0.224 35 Q C 0.241 176.241 176.000 0.001 0.000 0.911 35 Q CA 0.681 56.483 55.803 -0.002 0.000 0.925 35 Q CB 1.372 30.110 28.738 -0.001 0.000 1.063 35 Q HN 0.242 nan 8.270 nan 0.000 0.572 36 A N 2.173 124.993 122.820 0.001 0.000 2.768 36 A HA 0.457 4.777 4.320 0.000 0.000 0.299 36 A C -2.673 174.913 177.584 0.004 0.000 1.171 36 A CA -1.025 51.015 52.037 0.004 0.000 0.759 36 A CB 0.774 19.775 19.000 0.002 0.000 1.267 36 A HN -0.075 nan 8.150 nan 0.000 0.421 37 P HA 0.610 nan 4.420 nan 0.000 0.213 37 P C 0.274 177.585 177.300 0.018 0.000 1.840 37 P CA 0.037 63.142 63.100 0.010 0.000 1.192 37 P CB 1.092 32.795 31.700 0.006 0.000 1.717 38 G N 1.347 110.156 108.800 0.015 0.000 2.345 38 G HA2 0.030 3.990 3.960 0.000 0.000 0.285 38 G HA3 0.030 3.990 3.960 0.000 0.000 0.285 38 G C -0.379 174.515 174.900 -0.010 0.000 1.297 38 G CA -0.351 44.762 45.100 0.021 0.000 0.875 38 G HN 0.293 nan 8.290 nan 0.000 0.506 39 Q N -1.612 118.166 119.800 -0.038 0.000 2.396 39 Q HA 0.177 4.517 4.340 0.000 0.000 0.220 39 Q C 1.075 176.887 176.000 -0.313 0.000 0.900 39 Q CA 0.696 56.396 55.803 -0.171 0.000 0.925 39 Q CB 0.103 28.703 28.738 -0.232 0.000 1.065 39 Q HN 0.692 nan 8.270 nan 0.000 0.535 40 H N -1.318 117.754 119.070 0.004 0.000 2.740 40 H HA 0.223 4.779 4.556 0.000 0.000 0.265 40 H C 1.708 177.037 175.328 0.002 0.000 0.978 40 H CA 0.492 56.541 56.048 0.003 0.000 1.198 40 H CB 0.580 30.344 29.762 0.003 0.000 1.467 40 H HN 0.407 nan 8.280 nan 0.000 0.511 41 G N 2.254 111.110 108.800 0.093 0.000 2.816 41 G HA2 -0.398 3.562 3.960 0.000 0.000 0.229 41 G HA3 -0.398 3.562 3.960 0.000 0.000 0.229 41 G C 1.329 176.254 174.900 0.041 0.000 1.158 41 G CA 1.305 46.438 45.100 0.055 0.000 0.761 41 G HN 0.477 nan 8.290 nan 0.000 0.636 42 A N 0.469 123.307 122.820 0.030 0.000 3.065 42 A HA 0.489 4.809 4.320 0.000 0.000 0.262 42 A C 0.813 178.420 177.584 0.038 0.000 1.901 42 A CA 0.150 52.202 52.037 0.024 0.000 1.475 42 A CB -0.337 18.670 19.000 0.012 0.000 0.984 42 A HN 0.392 nan 8.150 nan 0.000 0.618 43 R N 0.718 121.246 120.500 0.046 0.000 2.621 43 R HA 0.218 4.558 4.340 0.000 0.000 0.284 43 R C -0.374 175.941 176.300 0.025 0.000 0.998 43 R CA -0.976 55.152 56.100 0.047 0.000 0.895 43 R CB 1.548 31.894 30.300 0.076 0.000 1.195 43 R HN 0.377 nan 8.270 nan 0.000 0.450 44 K N 5.080 125.490 120.400 0.017 0.000 2.320 44 K HA 0.018 4.338 4.320 0.000 0.000 0.269 44 K C -2.040 174.561 176.600 0.003 0.000 1.182 44 K CA -0.274 56.017 56.287 0.007 0.000 1.190 44 K CB 0.078 32.581 32.500 0.006 0.000 0.850 44 K HN 0.403 nan 8.250 nan 0.000 0.467 45 P HA 0.263 nan 4.420 nan 0.000 0.287 45 P C 0.022 177.317 177.300 -0.008 0.000 1.270 45 P CA -0.593 62.504 63.100 -0.005 0.000 0.844 45 P CB 1.593 33.291 31.700 -0.005 0.000 1.068 46 R N 2.639 123.135 120.500 -0.007 0.000 2.061 46 R HA 0.018 4.358 4.340 0.000 0.000 0.230 46 R C 0.377 176.672 176.300 -0.009 0.000 1.140 46 R CA 1.022 57.118 56.100 -0.005 0.000 0.940 46 R CB -1.323 28.977 30.300 0.000 0.000 0.839 46 R HN 0.409 nan 8.270 nan 0.000 0.429 47 L N 2.172 123.387 121.223 -0.014 0.000 3.291 47 L HA -0.182 4.158 4.340 0.000 0.000 0.659 47 L C -0.942 175.914 176.870 -0.023 0.000 1.042 47 L CA 0.757 55.577 54.840 -0.032 0.000 1.256 47 L CB -2.454 39.580 42.059 -0.042 0.000 1.596 47 L HN 0.334 nan 8.230 nan 0.000 0.819 48 S N 1.540 117.238 115.700 -0.004 0.000 2.586 48 S HA 0.324 4.794 4.470 0.000 0.000 0.274 48 S C 1.189 175.792 174.600 0.006 0.000 1.281 48 S CA -0.182 58.033 58.200 0.025 0.000 1.035 48 S CB 1.376 64.624 63.200 0.080 0.000 0.962 48 S HN 0.643 nan 8.310 nan 0.000 0.512 49 D N 0.750 121.162 120.400 0.020 0.000 2.315 49 D HA -0.234 4.406 4.640 0.000 0.000 0.211 49 D C 1.195 177.502 176.300 0.013 0.000 0.977 49 D CA 1.151 55.153 54.000 0.003 0.000 0.894 49 D CB -0.373 40.437 40.800 0.017 0.000 0.910 49 D HN 0.683 nan 8.370 nan 0.000 0.490 50 Y N 1.483 121.764 120.300 -0.033 0.000 2.109 50 Y HA 0.092 4.642 4.550 0.000 0.000 0.281 50 Y C 2.512 178.381 175.900 -0.052 0.000 1.113 50 Y CA 1.855 59.929 58.100 -0.044 0.000 1.098 50 Y CB -0.814 37.622 38.460 -0.040 0.000 0.996 50 Y HN -0.043 nan 8.280 nan 0.000 0.485 51 G N -0.136 108.162 108.800 -0.836 0.000 2.708 51 G HA2 -0.050 3.910 3.960 0.000 0.000 0.210 51 G HA3 -0.050 3.910 3.960 0.000 0.000 0.210 51 G C 0.765 175.399 174.900 -0.443 0.000 1.141 51 G CA 0.974 45.529 45.100 -0.908 0.000 0.788 51 G HN 0.399 nan 8.290 nan 0.000 0.531 52 V N -0.010 119.717 119.914 -0.310 0.000 3.542 52 V HA 0.090 4.210 4.120 0.000 0.000 0.296 52 V C 1.784 177.760 176.094 -0.197 0.000 1.364 52 V CA 1.042 63.226 62.300 -0.193 0.000 1.118 52 V CB -0.059 31.696 31.823 -0.114 0.000 0.972 52 V HN 0.683 nan 8.190 nan 0.000 0.430 53 Q N -1.202 118.437 119.800 -0.268 0.000 2.179 53 Q HA 0.181 4.521 4.340 0.000 0.000 0.244 53 Q C 1.744 177.587 176.000 -0.262 0.000 0.808 53 Q CA -0.196 55.472 55.803 -0.225 0.000 0.955 53 Q CB 0.181 28.812 28.738 -0.178 0.000 1.141 53 Q HN 0.381 nan 8.270 nan 0.000 0.485 54 L N 1.739 122.724 121.223 -0.398 0.000 1.971 54 L HA 0.033 4.373 4.340 0.000 0.000 0.208 54 L C 2.220 178.957 176.870 -0.222 0.000 1.083 54 L CA 1.935 56.572 54.840 -0.339 0.000 0.753 54 L CB -0.852 40.886 42.059 -0.534 0.000 0.893 54 L HN 0.198 nan 8.230 nan 0.000 0.436 55 R N 0.304 120.663 120.500 -0.235 0.000 2.191 55 R HA -0.283 4.057 4.340 0.000 0.000 0.248 55 R C 2.229 178.460 176.300 -0.115 0.000 1.127 55 R CA 2.247 58.258 56.100 -0.149 0.000 0.943 55 R CB -0.769 29.444 30.300 -0.145 0.000 0.891 55 R HN 0.484 nan 8.270 nan 0.000 0.439 56 E N 0.397 120.522 120.200 -0.125 0.000 2.058 56 E HA -0.195 4.155 4.350 0.000 0.000 0.194 56 E C 1.506 178.068 176.600 -0.063 0.000 0.997 56 E CA 1.704 58.047 56.400 -0.094 0.000 0.801 56 E CB -0.228 29.409 29.700 -0.105 0.000 0.746 56 E HN 0.212 nan 8.360 nan 0.000 0.450 57 K N 0.303 120.665 120.400 -0.064 0.000 2.574 57 K HA -0.175 4.145 4.320 0.000 0.000 0.193 57 K C 1.651 178.288 176.600 0.063 0.000 1.035 57 K CA 0.970 57.269 56.287 0.020 0.000 0.982 57 K CB 0.063 32.551 32.500 -0.021 0.000 0.795 57 K HN 0.124 nan 8.250 nan 0.000 0.491 58 Q N 1.322 121.118 119.800 -0.006 0.000 2.036 58 Q HA -0.063 4.277 4.340 0.000 0.000 0.195 58 Q C 2.071 178.051 176.000 -0.033 0.000 0.971 58 Q CA 1.547 57.347 55.803 -0.006 0.000 0.826 58 Q CB -0.082 28.636 28.738 -0.032 0.000 0.896 58 Q HN 0.294 nan 8.270 nan 0.000 0.449 59 K N -0.159 120.209 120.400 -0.052 0.000 2.034 59 K HA -0.161 4.159 4.320 0.000 0.000 0.214 59 K C 1.480 178.046 176.600 -0.057 0.000 1.051 59 K CA 1.991 58.236 56.287 -0.070 0.000 0.931 59 K CB -0.361 32.093 32.500 -0.077 0.000 0.715 59 K HN 0.197 nan 8.250 nan 0.000 0.446 60 V N 1.539 121.434 119.914 -0.030 0.000 3.444 60 V HA -0.103 4.017 4.120 0.000 0.000 0.271 60 V C 2.386 178.467 176.094 -0.022 0.000 1.188 60 V CA 1.710 64.015 62.300 0.009 0.000 1.168 60 V CB -0.852 30.989 31.823 0.029 0.000 0.810 60 V HN 0.451 nan 8.190 nan 0.000 0.500 61 R N 1.444 121.885 120.500 -0.099 0.000 2.140 61 R HA 0.047 4.387 4.340 0.000 0.000 0.200 61 R C 2.414 178.674 176.300 -0.066 0.000 1.069 61 R CA 0.422 56.353 56.100 -0.281 0.000 1.088 61 R CB -0.180 29.954 30.300 -0.277 0.000 1.012 61 R HN 0.470 nan 8.270 nan 0.000 0.500 62 R N 0.526 120.995 120.500 -0.052 0.000 2.285 62 R HA 0.026 4.366 4.340 0.000 0.000 0.213 62 R C 1.473 177.724 176.300 -0.081 0.000 1.068 62 R CA 0.948 57.007 56.100 -0.069 0.000 1.004 62 R CB -0.587 29.639 30.300 -0.124 0.000 0.873 62 R HN 0.280 nan 8.270 nan 0.000 0.467 63 I N 1.109 121.637 120.570 -0.071 0.000 3.699 63 I HA -0.030 4.140 4.170 0.000 0.000 0.306 63 I C -0.175 175.677 176.117 -0.441 0.000 1.320 63 I CA 0.416 61.583 61.300 -0.221 0.000 1.220 63 I CB 0.059 37.902 38.000 -0.261 0.000 1.075 63 I HN 0.215 nan 8.210 nan 0.000 0.437 64 Y N -0.994 119.264 120.300 -0.070 0.000 2.580 64 Y HA 0.221 4.771 4.550 -0.000 0.000 0.290 64 Y C 1.584 177.479 175.900 -0.007 0.000 0.981 64 Y CA 0.292 58.374 58.100 -0.030 0.000 1.120 64 Y CB 0.630 39.059 38.460 -0.052 0.000 1.415 64 Y HN 0.122 nan 8.280 nan 0.000 0.588 65 G N 0.973 109.835 108.800 0.103 0.000 2.176 65 G HA2 -0.267 3.693 3.960 0.000 0.000 0.253 65 G HA3 -0.267 3.693 3.960 0.000 0.000 0.253 65 G C -0.089 174.887 174.900 0.127 0.000 0.979 65 G CA 0.282 45.443 45.100 0.102 0.000 0.641 65 G HN 0.288 nan 8.290 nan 0.000 0.530 66 V N 0.288 120.278 119.914 0.126 0.000 2.644 66 V HA 0.819 4.939 4.120 0.000 0.000 0.295 66 V C 0.666 176.829 176.094 0.114 0.000 1.053 66 V CA -0.622 61.750 62.300 0.120 0.000 0.987 66 V CB 1.472 33.351 31.823 0.093 0.000 1.006 66 V HN 0.330 nan 8.190 nan 0.000 0.472 67 L N 3.188 124.508 121.223 0.161 0.000 2.341 67 L HA 0.579 4.919 4.340 0.000 0.000 0.267 67 L C 1.175 178.206 176.870 0.268 0.000 1.022 67 L CA -0.103 54.846 54.840 0.182 0.000 0.844 67 L CB 1.052 43.199 42.059 0.147 0.000 1.436 67 L HN 0.723 nan 8.230 nan 0.000 0.483 68 E N 0.042 120.384 120.200 0.236 0.000 2.000 68 E HA -0.201 4.149 4.350 0.000 0.000 0.199 68 E C 2.070 178.794 176.600 0.206 0.000 1.011 68 E CA 1.567 58.120 56.400 0.256 0.000 0.836 68 E CB -0.049 29.758 29.700 0.178 0.000 0.778 68 E HN 0.382 nan 8.360 nan 0.000 0.462 69 R N 0.510 121.089 120.500 0.132 0.000 2.143 69 R HA -0.210 4.130 4.340 0.000 0.000 0.239 69 R C 2.496 178.836 176.300 0.067 0.000 1.126 69 R CA 2.411 58.558 56.100 0.077 0.000 0.927 69 R CB -0.856 29.477 30.300 0.056 0.000 0.860 69 R HN 0.340 nan 8.270 nan 0.000 0.433 70 Q N -1.062 118.789 119.800 0.085 0.000 2.096 70 Q HA -0.248 4.092 4.340 0.000 0.000 0.208 70 Q C 2.094 178.163 176.000 0.116 0.000 0.993 70 Q CA 2.287 58.120 55.803 0.049 0.000 0.862 70 Q CB -0.310 28.471 28.738 0.073 0.000 0.915 70 Q HN 0.489 nan 8.270 nan 0.000 0.416 71 F N 1.259 121.252 119.950 0.072 0.000 2.031 71 F HA -0.281 4.246 4.527 -0.000 0.000 0.295 71 F C 2.658 178.531 175.800 0.121 0.000 1.133 71 F CA 1.698 59.794 58.000 0.161 0.000 1.188 71 F CB -0.197 38.910 39.000 0.178 0.000 0.974 71 F HN 0.068 nan 8.300 nan 0.000 0.473 72 R N 1.446 121.834 120.500 -0.187 0.000 2.119 72 R HA -0.262 4.078 4.340 0.000 0.000 0.246 72 R C 1.720 177.836 176.300 -0.307 0.000 1.146 72 R CA 2.045 57.823 56.100 -0.536 0.000 0.962 72 R CB -1.728 28.373 30.300 -0.332 0.000 0.863 72 R HN 0.496 nan 8.270 nan 0.000 0.442 73 N N 0.014 118.626 118.700 -0.146 0.000 2.149 73 N HA -0.240 4.500 4.740 0.000 0.000 0.188 73 N C 1.509 176.982 175.510 -0.062 0.000 1.019 73 N CA 1.383 54.361 53.050 -0.121 0.000 0.857 73 N CB -0.638 37.776 38.487 -0.121 0.000 0.997 73 N HN 0.252 nan 8.380 nan 0.000 0.426 74 Y N 1.346 121.622 120.300 -0.040 0.000 2.114 74 Y HA -0.272 4.278 4.550 0.000 0.000 0.282 74 Y C 2.570 178.442 175.900 -0.046 0.000 1.165 74 Y CA 1.063 59.170 58.100 0.012 0.000 1.148 74 Y CB -1.156 37.403 38.460 0.164 0.000 0.972 74 Y HN 0.134 nan 8.280 nan 0.000 0.504 75 Y N 1.538 121.772 120.300 -0.111 0.000 2.081 75 Y HA -0.362 4.188 4.550 -0.000 0.000 0.280 75 Y C 2.597 178.391 175.900 -0.176 0.000 1.163 75 Y CA 2.527 60.475 58.100 -0.254 0.000 1.135 75 Y CB -0.795 37.253 38.460 -0.688 0.000 0.970 75 Y HN 0.192 nan 8.280 nan 0.000 0.498 76 K N 0.226 120.357 120.400 -0.449 0.000 2.032 76 K HA -0.310 4.010 4.320 0.000 0.000 0.218 76 K C 1.922 178.336 176.600 -0.309 0.000 1.054 76 K CA 2.265 58.293 56.287 -0.431 0.000 0.941 76 K CB -0.483 31.885 32.500 -0.221 0.000 0.720 76 K HN 0.438 nan 8.250 nan 0.000 0.449 77 E N 0.387 120.491 120.200 -0.159 0.000 2.035 77 E HA -0.242 4.108 4.350 0.000 0.000 0.204 77 E C 2.157 178.689 176.600 -0.113 0.000 1.025 77 E CA 1.547 57.894 56.400 -0.088 0.000 0.835 77 E CB -0.545 29.161 29.700 0.009 0.000 0.764 77 E HN 0.570 nan 8.360 nan 0.000 0.457 78 A N 1.512 124.269 122.820 -0.105 0.000 2.042 78 A HA -0.236 4.084 4.320 0.000 0.000 0.222 78 A C 2.357 179.859 177.584 -0.136 0.000 1.167 78 A CA 2.276 54.260 52.037 -0.088 0.000 0.649 78 A CB -0.612 18.368 19.000 -0.035 0.000 0.809 78 A HN 0.325 nan 8.150 nan 0.000 0.457 79 A N 0.865 123.532 122.820 -0.254 0.000 1.828 79 A HA -0.176 4.144 4.320 0.000 0.000 0.215 79 A C 2.167 179.674 177.584 -0.128 0.000 1.203 79 A CA 1.835 53.730 52.037 -0.237 0.000 0.614 79 A CB -0.552 18.237 19.000 -0.352 0.000 0.844 79 A HN 0.688 nan 8.150 nan 0.000 0.445 80 R N -0.403 120.026 120.500 -0.118 0.000 2.240 80 R HA 0.293 4.633 4.340 0.000 0.000 0.203 80 R C 0.081 176.347 176.300 -0.056 0.000 1.011 80 R CA -0.022 56.033 56.100 -0.076 0.000 1.007 80 R CB -0.715 29.543 30.300 -0.071 0.000 0.911 80 R HN 0.372 nan 8.270 nan 0.000 0.468 81 L N 3.015 124.203 121.223 -0.058 0.000 2.615 81 L HA 0.018 4.358 4.340 0.000 0.000 0.271 81 L C 0.787 177.638 176.870 -0.032 0.000 1.183 81 L CA 0.213 55.029 54.840 -0.041 0.000 0.933 81 L CB 0.522 42.559 42.059 -0.038 0.000 1.199 81 L HN 0.220 nan 8.230 nan 0.000 0.487 82 K N 2.811 123.195 120.400 -0.026 0.000 2.678 82 K HA -0.108 4.212 4.320 0.000 0.000 0.194 82 K C 1.115 177.705 176.600 -0.016 0.000 1.031 82 K CA 0.447 56.722 56.287 -0.020 0.000 0.961 82 K CB -0.166 32.324 32.500 -0.017 0.000 0.793 82 K HN 0.877 nan 8.250 nan 0.000 0.492 83 G N 1.481 110.271 108.800 -0.017 0.000 3.329 83 G HA2 0.030 3.990 3.960 0.000 0.000 0.180 83 G HA3 0.030 3.990 3.960 0.000 0.000 0.180 83 G C -0.552 174.343 174.900 -0.007 0.000 1.640 83 G CA -0.414 44.679 45.100 -0.012 0.000 1.018 83 G HN 0.394 nan 8.290 nan 0.000 0.581 84 N N -1.594 117.105 118.700 -0.001 0.000 2.430 84 N HA 0.302 5.042 4.740 0.000 0.000 0.290 84 N C 0.671 176.194 175.510 0.022 0.000 1.063 84 N CA -0.002 53.054 53.050 0.010 0.000 0.883 84 N CB 2.046 40.543 38.487 0.016 0.000 1.465 84 N HN 0.159 nan 8.380 nan 0.000 0.493 85 T N 1.565 116.134 114.554 0.025 0.000 2.680 85 T HA -0.229 4.121 4.350 0.000 0.000 0.268 85 T C 1.905 176.666 174.700 0.102 0.000 1.033 85 T CA 1.945 64.077 62.100 0.054 0.000 1.152 85 T CB -0.904 68.006 68.868 0.069 0.000 0.859 85 T HN 0.783 nan 8.240 nan 0.000 0.452 86 G N 1.186 110.046 108.800 0.099 0.000 2.553 86 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 86 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 86 G C 1.483 176.437 174.900 0.090 0.000 1.195 86 G CA 1.273 46.439 45.100 0.111 0.000 0.779 86 G HN 0.570 nan 8.290 nan 0.000 0.577 87 E N 0.081 120.315 120.200 0.057 0.000 2.038 87 E HA -0.044 4.306 4.350 0.000 0.000 0.190 87 E C 2.554 179.171 176.600 0.029 0.000 0.967 87 E CA 0.282 56.703 56.400 0.035 0.000 0.816 87 E CB -0.078 29.628 29.700 0.010 0.000 0.784 87 E HN 0.165 nan 8.360 nan 0.000 0.456 88 N N 1.138 119.850 118.700 0.019 0.000 2.200 88 N HA -0.249 4.491 4.740 0.000 0.000 0.199 88 N C 1.692 177.205 175.510 0.004 0.000 0.987 88 N CA 1.146 54.199 53.050 0.004 0.000 0.908 88 N CB -0.405 38.081 38.487 -0.002 0.000 1.035 88 N HN 0.080 nan 8.380 nan 0.000 0.481 89 L N 0.626 121.873 121.223 0.039 0.000 2.095 89 L HA 0.045 4.385 4.340 0.000 0.000 0.204 89 L C 1.950 178.821 176.870 0.002 0.000 1.080 89 L CA 0.874 55.742 54.840 0.046 0.000 0.759 89 L CB -0.477 41.680 42.059 0.164 0.000 0.914 89 L HN 0.106 nan 8.230 nan 0.000 0.439 90 L N -0.592 120.648 121.223 0.028 0.000 2.189 90 L HA -0.231 4.109 4.340 0.000 0.000 0.214 90 L C 2.491 179.357 176.870 -0.007 0.000 1.097 90 L CA 1.882 56.732 54.840 0.017 0.000 0.764 90 L CB -1.980 40.096 42.059 0.029 0.000 0.900 90 L HN 0.397 nan 8.230 nan 0.000 0.436 91 A N -0.632 122.175 122.820 -0.023 0.000 1.862 91 A HA -0.025 4.295 4.320 0.000 0.000 0.211 91 A C 2.293 179.853 177.584 -0.040 0.000 1.220 91 A CA 0.435 52.464 52.037 -0.013 0.000 0.616 91 A CB -0.463 18.527 19.000 -0.016 0.000 0.878 91 A HN 0.242 nan 8.150 nan 0.000 0.453 92 L N 0.106 121.259 121.223 -0.116 0.000 1.970 92 L HA -0.170 4.170 4.340 0.000 0.000 0.212 92 L C 2.256 178.864 176.870 -0.436 0.000 1.071 92 L CA 1.641 56.337 54.840 -0.240 0.000 0.751 92 L CB -0.876 41.021 42.059 -0.270 0.000 0.889 92 L HN 0.607 nan 8.230 nan 0.000 0.432 93 L N -1.457 119.429 121.223 -0.561 0.000 2.749 93 L HA -0.017 4.323 4.340 0.000 0.000 0.245 93 L C 1.392 177.986 176.870 -0.459 0.000 1.156 93 L CA 1.319 55.748 54.840 -0.686 0.000 0.890 93 L CB -1.304 40.313 42.059 -0.736 0.000 1.036 93 L HN 0.246 nan 8.230 nan 0.000 0.441 94 E N -0.319 119.816 120.200 -0.108 0.000 2.508 94 E HA 0.236 4.586 4.350 0.000 0.000 0.217 94 E C 2.019 178.769 176.600 0.250 0.000 0.896 94 E CA 0.659 57.173 56.400 0.189 0.000 1.118 94 E CB 0.034 29.892 29.700 0.263 0.000 1.133 94 E HN 0.348 nan 8.360 nan 0.000 0.526 95 G N 0.689 109.578 108.800 0.150 0.000 2.776 95 G HA2 -0.082 3.878 3.960 0.000 0.000 0.209 95 G HA3 -0.082 3.878 3.960 0.000 0.000 0.209 95 G C 0.458 175.435 174.900 0.129 0.000 1.145 95 G CA -0.262 44.950 45.100 0.186 0.000 0.791 95 G HN 0.011 nan 8.290 nan 0.000 0.530 96 R N -0.351 120.217 120.500 0.114 0.000 2.537 96 R HA 0.194 4.534 4.340 0.000 0.000 0.280 96 R C 1.111 177.546 176.300 0.224 0.000 1.058 96 R CA -0.498 55.698 56.100 0.160 0.000 1.057 96 R CB 0.970 31.366 30.300 0.159 0.000 0.973 96 R HN 0.195 nan 8.270 nan 0.000 0.438 97 L N 3.088 124.444 121.223 0.222 0.000 2.375 97 L HA -0.022 4.318 4.340 0.000 0.000 0.215 97 L C 1.322 178.325 176.870 0.222 0.000 1.108 97 L CA 1.434 56.419 54.840 0.242 0.000 0.830 97 L CB -0.090 42.145 42.059 0.293 0.000 0.959 97 L HN 0.695 nan 8.230 nan 0.000 0.457 98 D N -1.293 119.233 120.400 0.211 0.000 2.269 98 D HA -0.193 4.447 4.640 0.000 0.000 0.208 98 D C 1.676 178.110 176.300 0.223 0.000 0.963 98 D CA 1.063 55.175 54.000 0.185 0.000 0.864 98 D CB -0.493 40.404 40.800 0.162 0.000 0.936 98 D HN 0.447 nan 8.370 nan 0.000 0.505 99 N N 0.197 119.061 118.700 0.273 0.000 2.278 99 N HA -0.083 4.657 4.740 0.000 0.000 0.181 99 N C 1.722 177.410 175.510 0.297 0.000 1.023 99 N CA 0.893 54.144 53.050 0.334 0.000 0.862 99 N CB -0.084 38.652 38.487 0.415 0.000 1.003 99 N HN -0.030 nan 8.380 nan 0.000 0.431 100 V N 0.173 120.242 119.914 0.259 0.000 2.282 100 V HA -0.203 3.917 4.120 0.000 0.000 0.249 100 V C 2.159 178.362 176.094 0.182 0.000 1.057 100 V CA 1.443 63.870 62.300 0.211 0.000 1.032 100 V CB -0.518 31.463 31.823 0.264 0.000 0.645 100 V HN 0.208 nan 8.190 nan 0.000 0.447 101 V N -1.211 118.829 119.914 0.211 0.000 2.867 101 V HA -0.243 3.877 4.120 0.000 0.000 0.260 101 V C 1.929 178.217 176.094 0.323 0.000 1.099 101 V CA 2.172 64.610 62.300 0.231 0.000 1.122 101 V CB -0.610 31.301 31.823 0.147 0.000 0.708 101 V HN 0.764 nan 8.190 nan 0.000 0.490 102 Y N 0.762 121.135 120.300 0.122 0.000 2.301 102 Y HA 0.128 4.678 4.550 0.000 0.000 0.295 102 Y C 2.291 178.180 175.900 -0.018 0.000 1.126 102 Y CA 0.791 58.927 58.100 0.060 0.000 1.154 102 Y CB -0.101 38.381 38.460 0.037 0.000 1.075 102 Y HN 0.002 nan 8.280 nan 0.000 0.534 103 R N 0.258 120.564 120.500 -0.323 0.000 2.395 103 R HA -0.074 4.266 4.340 0.000 0.000 0.203 103 R C 1.137 177.194 176.300 -0.405 0.000 1.076 103 R CA 0.463 56.275 56.100 -0.481 0.000 1.059 103 R CB -0.382 29.733 30.300 -0.309 0.000 0.860 103 R HN 0.437 nan 8.270 nan 0.000 0.476 104 M N -1.755 117.688 119.600 -0.261 0.000 2.422 104 M HA 0.190 4.670 4.480 0.000 0.000 0.219 104 M C 1.335 177.385 176.300 -0.418 0.000 1.251 104 M CA 1.597 56.760 55.300 -0.228 0.000 1.236 104 M CB -0.562 32.125 32.600 0.146 0.000 1.113 104 M HN 0.247 nan 8.290 nan 0.000 0.478 105 G N -0.251 108.281 108.800 -0.447 0.000 3.771 105 G HA2 0.040 4.000 3.960 0.000 0.000 0.221 105 G HA3 0.040 4.000 3.960 0.000 0.000 0.221 105 G C -0.714 173.933 174.900 -0.423 0.000 0.897 105 G CA -0.615 44.215 45.100 -0.449 0.000 1.034 105 G HN 0.270 nan 8.290 nan 0.000 0.720 106 F N 1.431 121.381 119.950 0.001 0.000 2.415 106 F HA 0.619 5.146 4.527 0.000 0.000 0.348 106 F C 1.030 176.862 175.800 0.052 0.000 1.119 106 F CA -0.446 57.566 58.000 0.019 0.000 1.069 106 F CB 1.756 40.765 39.000 0.015 0.000 1.124 106 F HN 0.570 nan 8.300 nan 0.000 0.472 107 G N 1.496 110.409 108.800 0.188 0.000 3.445 107 G HA2 0.066 4.026 3.960 0.000 0.000 0.634 107 G HA3 0.066 4.026 3.960 0.000 0.000 0.634 107 G C 0.360 175.338 174.900 0.130 0.000 0.909 107 G CA -0.435 44.739 45.100 0.124 0.000 0.740 107 G HN 1.285 nan 8.290 nan 0.000 0.441 108 A N 2.212 125.075 122.820 0.072 0.000 2.261 108 A HA 0.564 4.884 4.320 0.000 0.000 0.208 108 A C 1.496 179.067 177.584 -0.020 0.000 1.223 108 A CA 1.747 53.831 52.037 0.078 0.000 0.833 108 A CB -0.160 18.861 19.000 0.036 0.000 0.830 108 A HN 2.326 nan 8.150 nan 0.000 0.483 109 T N -5.280 109.199 114.554 -0.124 0.000 2.952 109 T HA 0.472 4.822 4.350 0.000 0.000 0.305 109 T C 0.497 174.977 174.700 -0.367 0.000 1.064 109 T CA -0.775 61.134 62.100 -0.319 0.000 1.008 109 T CB 1.374 70.139 68.868 -0.172 0.000 1.078 109 T HN 0.189 nan 8.240 nan 0.000 0.459 110 R N 1.052 121.184 120.500 -0.612 0.000 2.153 110 R HA -0.229 4.111 4.340 0.000 0.000 0.252 110 R C 2.477 178.706 176.300 -0.118 0.000 1.158 110 R CA 2.050 57.962 56.100 -0.313 0.000 0.975 110 R CB -0.748 29.401 30.300 -0.251 0.000 0.871 110 R HN 0.853 nan 8.270 nan 0.000 0.450 111 A N 0.793 123.541 122.820 -0.120 0.000 1.832 111 A HA -0.194 4.126 4.320 0.000 0.000 0.214 111 A C 1.740 179.286 177.584 -0.062 0.000 1.200 111 A CA 1.254 53.258 52.037 -0.056 0.000 0.610 111 A CB -0.465 18.513 19.000 -0.037 0.000 0.842 111 A HN 0.369 nan 8.150 nan 0.000 0.444 112 E N -0.611 119.547 120.200 -0.071 0.000 2.445 112 E HA 0.156 4.506 4.350 0.000 0.000 0.204 112 E C 0.913 177.487 176.600 -0.044 0.000 1.194 112 E CA 0.367 56.728 56.400 -0.066 0.000 0.950 112 E CB -0.235 29.440 29.700 -0.043 0.000 0.976 112 E HN 0.550 nan 8.360 nan 0.000 0.519 113 A N -0.187 122.614 122.820 -0.031 0.000 1.865 113 A HA 0.133 4.453 4.320 0.000 0.000 0.204 113 A C 1.786 179.378 177.584 0.014 0.000 1.791 113 A CA 0.196 52.247 52.037 0.023 0.000 1.067 113 A CB -0.187 18.871 19.000 0.097 0.000 1.069 113 A HN 0.193 nan 8.150 nan 0.000 0.556 114 R N 0.310 120.826 120.500 0.027 0.000 2.174 114 R HA -0.267 4.073 4.340 0.000 0.000 0.253 114 R C 2.119 178.425 176.300 0.010 0.000 1.165 114 R CA 2.276 58.403 56.100 0.045 0.000 0.984 114 R CB -0.315 30.019 30.300 0.057 0.000 0.873 114 R HN 0.715 nan 8.270 nan 0.000 0.456 115 Q N 0.464 120.225 119.800 -0.066 0.000 1.554 115 Q HA -0.196 4.144 4.340 0.000 0.000 0.504 115 Q C 1.935 177.839 176.000 -0.161 0.000 0.993 115 Q CA 2.278 57.947 55.803 -0.224 0.000 0.887 115 Q CB -0.321 28.173 28.738 -0.408 0.000 0.943 115 Q HN 0.427 nan 8.270 nan 0.000 0.379 116 L N 0.663 121.775 121.223 -0.185 0.000 2.563 116 L HA -0.212 4.128 4.340 0.000 0.000 0.230 116 L C 2.039 178.924 176.870 0.026 0.000 1.162 116 L CA 0.170 54.999 54.840 -0.018 0.000 0.812 116 L CB -0.538 41.509 42.059 -0.020 0.000 0.935 116 L HN 0.245 nan 8.230 nan 0.000 0.451 117 V N -1.456 118.472 119.914 0.023 0.000 2.231 117 V HA -0.250 3.870 4.120 0.000 0.000 0.240 117 V C 2.454 178.584 176.094 0.059 0.000 1.039 117 V CA 2.045 64.367 62.300 0.036 0.000 0.998 117 V CB -0.655 31.203 31.823 0.060 0.000 0.639 117 V HN 0.505 nan 8.190 nan 0.000 0.451 118 S N -1.211 114.541 115.700 0.087 0.000 2.453 118 S HA -0.202 4.268 4.470 0.000 0.000 0.231 118 S C 1.945 176.634 174.600 0.149 0.000 1.005 118 S CA 1.098 59.359 58.200 0.103 0.000 0.949 118 S CB -0.526 62.741 63.200 0.112 0.000 0.774 118 S HN 0.708 nan 8.310 nan 0.000 0.510 119 H N 1.191 120.266 119.070 0.007 0.000 2.491 119 H HA 0.279 4.835 4.556 0.000 0.000 0.290 119 H C 0.594 175.918 175.328 -0.006 0.000 1.050 119 H CA 1.184 57.234 56.048 0.003 0.000 1.309 119 H CB -0.035 29.730 29.762 0.005 0.000 1.392 119 H HN 0.382 nan 8.280 nan 0.000 0.554 120 K N -1.547 118.914 120.400 0.102 0.000 4.685 120 K HA -0.043 4.277 4.320 0.000 0.000 0.926 120 K C -0.923 175.693 176.600 0.027 0.000 1.632 120 K CA 0.540 56.847 56.287 0.033 0.000 1.408 120 K CB -1.250 31.253 32.500 0.005 0.000 2.811 120 K HN 0.386 nan 8.250 nan 0.000 0.212 121 A N 4.185 127.003 122.820 -0.003 0.000 2.503 121 A HA 0.271 4.591 4.320 0.000 0.000 0.208 121 A C -0.811 176.722 177.584 -0.085 0.000 2.086 121 A CA -0.477 51.542 52.037 -0.029 0.000 1.519 121 A CB 0.447 19.444 19.000 -0.005 0.000 0.877 121 A HN 0.253 nan 8.150 nan 0.000 0.589 122 I N 0.989 121.510 120.570 -0.082 0.000 2.607 122 I HA 0.485 4.655 4.170 0.000 0.000 0.290 122 I C -0.492 175.570 176.117 -0.092 0.000 1.129 122 I CA -0.497 60.733 61.300 -0.118 0.000 1.042 122 I CB 1.762 39.701 38.000 -0.102 0.000 1.242 122 I HN 0.515 nan 8.210 nan 0.000 0.421 123 M N 5.935 125.481 119.600 -0.090 0.000 1.999 123 M HA 0.592 5.072 4.480 0.000 0.000 0.299 123 M C -1.026 175.243 176.300 -0.052 0.000 0.900 123 M CA -0.773 54.483 55.300 -0.072 0.000 0.904 123 M CB 1.465 34.031 32.600 -0.056 0.000 1.477 123 M HN 0.260 nan 8.290 nan 0.000 0.403 124 V N 1.130 121.006 119.914 -0.063 0.000 2.465 124 V HA 0.464 4.584 4.120 0.000 0.000 0.279 124 V C 0.852 176.952 176.094 0.010 0.000 1.045 124 V CA -0.294 62.004 62.300 -0.004 0.000 0.938 124 V CB 1.056 32.901 31.823 0.038 0.000 0.986 124 V HN 1.120 nan 8.190 nan 0.000 0.467 125 N N 2.869 121.600 118.700 0.053 0.000 2.809 125 N HA -0.232 4.508 4.740 0.000 0.000 0.244 125 N C 0.980 176.500 175.510 0.017 0.000 1.018 125 N CA 2.709 55.786 53.050 0.045 0.000 0.917 125 N CB -1.109 37.414 38.487 0.060 0.000 1.130 125 N HN 2.039 nan 8.380 nan 0.000 0.591 126 G N -1.717 107.082 108.800 -0.001 0.000 2.981 126 G HA2 -0.237 3.723 3.960 0.000 0.000 0.199 126 G HA3 -0.237 3.723 3.960 0.000 0.000 0.199 126 G C -0.251 174.630 174.900 -0.032 0.000 1.586 126 G CA 0.016 45.108 45.100 -0.012 0.000 1.162 126 G HN 0.519 nan 8.290 nan 0.000 0.538 127 R N 0.984 121.459 120.500 -0.041 0.000 2.698 127 R HA 0.492 4.832 4.340 0.000 0.000 0.266 127 R C 0.658 176.904 176.300 -0.091 0.000 1.026 127 R CA 0.530 56.593 56.100 -0.061 0.000 1.102 127 R CB 0.773 31.032 30.300 -0.068 0.000 0.978 127 R HN 0.866 nan 8.270 nan 0.000 0.436 128 V N 2.288 122.150 119.914 -0.087 0.000 2.834 128 V HA 0.492 4.612 4.120 0.000 0.000 0.301 128 V C -0.551 175.457 176.094 -0.142 0.000 1.066 128 V CA -0.445 61.795 62.300 -0.099 0.000 1.052 128 V CB 1.458 33.242 31.823 -0.066 0.000 1.021 128 V HN 0.402 nan 8.190 nan 0.000 0.480 129 V N 6.150 125.969 119.914 -0.158 0.000 2.532 129 V HA 0.344 4.464 4.120 0.000 0.000 0.294 129 V C 0.232 176.278 176.094 -0.080 0.000 1.036 129 V CA -0.063 62.127 62.300 -0.184 0.000 0.876 129 V CB 1.541 33.107 31.823 -0.428 0.000 1.012 129 V HN 1.056 nan 8.190 nan 0.000 0.432 130 N N 4.701 123.379 118.700 -0.037 0.000 2.346 130 N HA 0.281 5.021 4.740 0.000 0.000 0.225 130 N C -0.241 175.292 175.510 0.038 0.000 1.144 130 N CA -0.302 52.754 53.050 0.010 0.000 0.837 130 N CB 0.214 38.709 38.487 0.013 0.000 1.069 130 N HN 0.644 nan 8.380 nan 0.000 0.487 131 I N 0.053 120.652 120.570 0.048 0.000 2.371 131 I HA 0.365 4.535 4.170 0.000 0.000 0.282 131 I C 1.209 177.407 176.117 0.135 0.000 1.031 131 I CA -0.971 60.381 61.300 0.087 0.000 1.180 131 I CB 1.399 39.456 38.000 0.095 0.000 1.336 131 I HN 0.029 nan 8.210 nan 0.000 0.467 132 A N 4.495 127.390 122.820 0.125 0.000 1.954 132 A HA -0.253 4.067 4.320 0.000 0.000 0.222 132 A C 2.169 179.866 177.584 0.188 0.000 1.199 132 A CA 2.572 54.699 52.037 0.150 0.000 0.657 132 A CB -0.682 18.399 19.000 0.135 0.000 0.823 132 A HN 0.812 nan 8.150 nan 0.000 0.463 133 S N -2.081 113.725 115.700 0.177 0.000 2.786 133 S HA 0.109 4.579 4.470 0.000 0.000 0.223 133 S C 0.228 174.954 174.600 0.211 0.000 0.956 133 S CA -0.261 58.054 58.200 0.191 0.000 0.961 133 S CB -0.719 62.555 63.200 0.123 0.000 0.784 133 S HN 0.437 nan 8.310 nan 0.000 0.519 134 Y N 2.728 123.089 120.300 0.101 0.000 2.465 134 Y HA 0.386 4.936 4.550 0.000 0.000 0.331 134 Y C 0.335 176.292 175.900 0.095 0.000 1.102 134 Y CA -0.769 57.380 58.100 0.081 0.000 1.358 134 Y CB 0.409 38.906 38.460 0.061 0.000 1.213 134 Y HN 0.209 nan 8.280 nan 0.000 0.525 135 Q N 4.806 124.294 119.800 -0.519 0.000 2.349 135 Q HA 0.405 4.745 4.340 0.000 0.000 0.254 135 Q C -1.303 174.294 176.000 -0.672 0.000 0.980 135 Q CA -0.461 55.102 55.803 -0.402 0.000 0.924 135 Q CB 0.612 29.211 28.738 -0.232 0.000 1.209 135 Q HN 0.609 nan 8.270 nan 0.000 0.445 136 V N 4.008 123.697 119.914 -0.376 0.000 2.372 136 V HA 0.199 4.319 4.120 0.000 0.000 0.261 136 V C 0.061 175.859 176.094 -0.494 0.000 1.055 136 V CA -0.668 61.464 62.300 -0.280 0.000 0.930 136 V CB 0.224 32.097 31.823 0.084 0.000 1.031 136 V HN 0.898 nan 8.190 nan 0.000 0.479 137 S N 6.534 122.016 115.700 -0.364 0.000 2.563 137 S HA 0.162 4.632 4.470 0.000 0.000 0.284 137 S C -2.477 171.842 174.600 -0.468 0.000 1.331 137 S CA -0.854 57.127 58.200 -0.365 0.000 1.047 137 S CB -0.198 62.903 63.200 -0.165 0.000 0.859 137 S HN 0.620 nan 8.310 nan 0.000 0.514 138 P HA 0.271 nan 4.420 nan 0.000 0.273 138 P C 0.457 177.815 177.300 0.097 0.000 1.319 138 P CA 0.309 63.337 63.100 -0.119 0.000 0.885 138 P CB -0.109 31.596 31.700 0.008 0.000 1.015 139 N N 1.711 120.538 118.700 0.211 0.000 2.715 139 N HA -0.100 4.640 4.740 0.000 0.000 0.144 139 N C -0.199 175.397 175.510 0.142 0.000 1.517 139 N CA 0.505 53.648 53.050 0.156 0.000 2.592 139 N CB -1.396 37.145 38.487 0.090 0.000 1.304 139 N HN 0.162 nan 8.380 nan 0.000 0.959 140 D N 0.582 121.076 120.400 0.158 0.000 2.132 140 D HA 0.437 5.077 4.640 0.000 0.000 0.265 140 D C 0.190 176.578 176.300 0.147 0.000 1.194 140 D CA 1.221 55.301 54.000 0.134 0.000 0.988 140 D CB 0.702 41.575 40.800 0.121 0.000 1.167 140 D HN 0.272 nan 8.370 nan 0.000 0.517 141 V N -0.133 119.864 119.914 0.139 0.000 2.707 141 V HA 0.273 4.393 4.120 0.000 0.000 0.271 141 V C 0.429 176.583 176.094 0.099 0.000 1.013 141 V CA -0.925 61.439 62.300 0.107 0.000 0.908 141 V CB 0.530 32.398 31.823 0.074 0.000 1.051 141 V HN 0.306 nan 8.190 nan 0.000 0.476 142 V N 1.786 121.763 119.914 0.105 0.000 3.923 142 V HA 0.890 5.010 4.120 0.000 0.000 0.264 142 V C 0.714 176.816 176.094 0.013 0.000 0.897 142 V CA 0.111 62.448 62.300 0.062 0.000 0.882 142 V CB 0.875 32.745 31.823 0.079 0.000 1.206 142 V HN 2.086 nan 8.190 nan 0.000 0.396 143 S N -1.294 114.356 115.700 -0.083 0.000 3.148 143 S HA 0.029 4.499 4.470 0.000 0.000 0.237 143 S C -1.026 173.417 174.600 -0.262 0.000 0.435 143 S CA -0.402 57.728 58.200 -0.117 0.000 0.566 143 S CB -1.265 61.919 63.200 -0.027 0.000 0.702 143 S HN 1.443 nan 8.310 nan 0.000 0.710 144 I N 2.681 122.986 120.570 -0.443 0.000 3.045 144 I HA 0.228 4.398 4.170 0.000 0.000 0.288 144 I C 0.682 176.718 176.117 -0.135 0.000 1.238 144 I CA -0.066 61.033 61.300 -0.335 0.000 1.396 144 I CB 0.420 38.252 38.000 -0.281 0.000 1.355 144 I HN 0.822 nan 8.210 nan 0.000 0.601 145 R N 3.580 124.023 120.500 -0.094 0.000 2.265 145 R HA 0.119 4.459 4.340 0.000 0.000 0.319 145 R C 0.827 177.112 176.300 -0.024 0.000 1.006 145 R CA -0.590 55.480 56.100 -0.050 0.000 0.880 145 R CB 1.160 31.433 30.300 -0.045 0.000 1.077 145 R HN 0.711 nan 8.270 nan 0.000 0.454 146 E N 2.858 123.049 120.200 -0.013 0.000 2.324 146 E HA -0.317 4.033 4.350 0.000 0.000 0.205 146 E C 1.005 177.606 176.600 0.003 0.000 1.031 146 E CA 1.971 58.371 56.400 -0.001 0.000 0.836 146 E CB -0.280 29.421 29.700 0.000 0.000 0.742 146 E HN 0.574 nan 8.360 nan 0.000 0.491 147 K N -0.216 120.183 120.400 -0.001 0.000 2.356 147 K HA 0.371 4.691 4.320 0.000 0.000 0.195 147 K C 1.871 178.476 176.600 0.008 0.000 1.037 147 K CA 0.771 57.060 56.287 0.003 0.000 1.014 147 K CB 0.096 32.596 32.500 -0.000 0.000 0.815 147 K HN 0.113 nan 8.250 nan 0.000 0.507 148 A N 2.030 124.854 122.820 0.006 0.000 2.030 148 A HA 0.012 4.332 4.320 0.000 0.000 0.215 148 A C 1.613 179.212 177.584 0.026 0.000 1.164 148 A CA 0.480 52.525 52.037 0.013 0.000 0.697 148 A CB -0.266 18.733 19.000 -0.000 0.000 0.827 148 A HN 0.329 nan 8.150 nan 0.000 0.457 149 K N 1.136 121.551 120.400 0.026 0.000 2.074 149 K HA -0.171 4.149 4.320 0.000 0.000 0.209 149 K C 0.732 177.355 176.600 0.038 0.000 1.048 149 K CA 1.441 57.754 56.287 0.044 0.000 0.926 149 K CB -0.373 32.152 32.500 0.041 0.000 0.713 149 K HN 0.456 nan 8.250 nan 0.000 0.444 150 K N 2.677 123.094 120.400 0.027 0.000 2.668 150 K HA -0.045 4.275 4.320 0.000 0.000 0.204 150 K C 0.574 177.189 176.600 0.025 0.000 1.016 150 K CA 0.304 56.605 56.287 0.023 0.000 1.131 150 K CB -0.373 32.137 32.500 0.017 0.000 0.891 150 K HN 0.424 nan 8.250 nan 0.000 0.499 151 Q N -0.746 119.073 119.800 0.032 0.000 2.297 151 Q HA 0.323 4.663 4.340 0.000 0.000 0.268 151 Q C -0.234 175.786 176.000 0.034 0.000 1.045 151 Q CA -0.720 55.102 55.803 0.032 0.000 0.861 151 Q CB 1.558 30.318 28.738 0.037 0.000 1.344 151 Q HN -0.125 nan 8.270 nan 0.000 0.452 152 S N 0.046 115.763 115.700 0.029 0.000 2.556 152 S HA 0.075 4.545 4.470 0.000 0.000 0.216 152 S C 1.240 175.857 174.600 0.027 0.000 0.970 152 S CA -0.297 57.918 58.200 0.025 0.000 0.912 152 S CB 0.052 63.263 63.200 0.017 0.000 0.790 152 S HN 0.529 nan 8.310 nan 0.000 0.504 153 R N 1.523 122.043 120.500 0.034 0.000 2.082 153 R HA -0.067 4.273 4.340 0.000 0.000 0.228 153 R C 1.983 178.313 176.300 0.050 0.000 1.140 153 R CA 1.597 57.719 56.100 0.036 0.000 0.920 153 R CB -0.826 29.496 30.300 0.036 0.000 0.828 153 R HN 0.249 nan 8.270 nan 0.000 0.430 154 V N 2.037 121.996 119.914 0.075 0.000 2.250 154 V HA -0.390 3.730 4.120 0.000 0.000 0.253 154 V C 2.521 178.658 176.094 0.070 0.000 1.065 154 V CA 2.464 64.835 62.300 0.118 0.000 1.039 154 V CB -0.640 31.276 31.823 0.155 0.000 0.647 154 V HN 0.475 nan 8.190 nan 0.000 0.446 155 K N 0.419 120.847 120.400 0.046 0.000 1.988 155 K HA -0.237 4.083 4.320 0.000 0.000 0.221 155 K C 1.980 178.580 176.600 -0.000 0.000 1.053 155 K CA 2.112 58.410 56.287 0.018 0.000 0.959 155 K CB -0.545 31.964 32.500 0.016 0.000 0.728 155 K HN 0.423 nan 8.250 nan 0.000 0.447 156 A N -0.203 122.619 122.820 0.004 0.000 2.259 156 A HA 0.015 4.335 4.320 0.000 0.000 0.212 156 A C 1.746 179.325 177.584 -0.009 0.000 1.178 156 A CA 1.611 53.646 52.037 -0.004 0.000 0.734 156 A CB -0.516 18.485 19.000 0.001 0.000 0.774 156 A HN 0.546 nan 8.150 nan 0.000 0.481 157 A N -1.320 121.495 122.820 -0.008 0.000 2.259 157 A HA 0.438 4.758 4.320 0.000 0.000 0.213 157 A C 1.754 179.297 177.584 -0.068 0.000 1.209 157 A CA 0.191 52.220 52.037 -0.013 0.000 0.910 157 A CB -0.086 18.931 19.000 0.028 0.000 0.946 157 A HN 0.362 nan 8.150 nan 0.000 0.497 158 L N -0.309 120.860 121.223 -0.090 0.000 2.023 158 L HA -0.073 4.267 4.340 0.000 0.000 0.205 158 L C 1.923 178.716 176.870 -0.129 0.000 1.073 158 L CA 1.358 56.099 54.840 -0.165 0.000 0.745 158 L CB -0.428 41.544 42.059 -0.144 0.000 0.900 158 L HN 0.336 nan 8.230 nan 0.000 0.435 159 E N 0.024 120.175 120.200 -0.082 0.000 2.485 159 E HA -0.042 4.308 4.350 0.000 0.000 0.194 159 E C 1.394 177.957 176.600 -0.061 0.000 1.098 159 E CA -0.018 56.342 56.400 -0.068 0.000 0.878 159 E CB 0.273 29.945 29.700 -0.046 0.000 0.939 159 E HN 0.290 nan 8.360 nan 0.000 0.503 160 L N -0.843 120.340 121.223 -0.067 0.000 2.858 160 L HA 0.347 4.687 4.340 0.000 0.000 0.251 160 L C 1.035 177.859 176.870 -0.078 0.000 1.149 160 L CA 0.470 55.277 54.840 -0.056 0.000 0.955 160 L CB 0.430 42.469 42.059 -0.034 0.000 1.289 160 L HN -0.007 nan 8.230 nan 0.000 0.542 161 A N 0.182 122.934 122.820 -0.113 0.000 2.430 161 A HA 0.164 4.484 4.320 0.000 0.000 0.243 161 A C 0.679 178.169 177.584 -0.156 0.000 1.254 161 A CA -0.348 51.594 52.037 -0.158 0.000 0.914 161 A CB -0.118 18.751 19.000 -0.217 0.000 0.998 161 A HN 0.576 nan 8.150 nan 0.000 0.515 162 E N 0.138 120.265 120.200 -0.121 0.000 2.331 162 E HA 0.365 4.715 4.350 0.000 0.000 0.272 162 E C -0.845 175.702 176.600 -0.088 0.000 1.036 162 E CA -0.555 55.782 56.400 -0.105 0.000 0.864 162 E CB 0.142 29.790 29.700 -0.086 0.000 1.035 162 E HN 0.272 nan 8.360 nan 0.000 0.408 163 Q N 0.850 120.600 119.800 -0.083 0.000 2.455 163 Q HA -0.226 4.114 4.340 0.000 0.000 0.343 163 Q C -1.111 174.845 176.000 -0.074 0.000 1.458 163 Q CA 0.642 56.404 55.803 -0.068 0.000 0.923 163 Q CB -0.985 27.722 28.738 -0.051 0.000 1.149 163 Q HN 0.605 nan 8.270 nan 0.000 0.357 164 R N -0.074 120.370 120.500 -0.093 0.000 3.008 164 R HA 0.061 4.401 4.340 0.000 0.000 0.284 164 R C 0.393 176.619 176.300 -0.122 0.000 1.187 164 R CA 0.216 56.256 56.100 -0.101 0.000 1.139 164 R CB 0.673 30.901 30.300 -0.120 0.000 1.273 164 R HN 0.392 nan 8.270 nan 0.000 0.410 165 E N 2.539 122.692 120.200 -0.078 0.000 5.197 165 E HA -0.473 3.877 4.350 0.000 0.000 0.173 165 E C -0.803 175.750 176.600 -0.079 0.000 1.397 165 E CA 2.474 58.841 56.400 -0.055 0.000 2.026 165 E CB -0.205 29.481 29.700 -0.023 0.000 1.941 165 E HN 0.594 nan 8.360 nan 0.000 0.264 166 K N 0.379 120.695 120.400 -0.139 0.000 5.760 166 K HA -0.155 4.165 4.320 0.000 0.000 0.466 166 K C -2.445 174.063 176.600 -0.153 0.000 1.122 166 K CA 0.281 56.467 56.287 -0.169 0.000 1.299 166 K CB -0.199 32.218 32.500 -0.138 0.000 1.874 166 K HN 0.226 nan 8.250 nan 0.000 0.355 167 P HA -0.136 nan 4.420 nan 0.000 0.271 167 P C 0.568 177.763 177.300 -0.176 0.000 1.212 167 P CA 0.490 63.434 63.100 -0.259 0.000 0.788 167 P CB 0.423 31.679 31.700 -0.740 0.000 0.865 168 T N -3.187 111.412 114.554 0.075 0.000 3.288 168 T HA 0.327 4.677 4.350 0.000 0.000 0.293 168 T C -0.440 174.427 174.700 0.278 0.000 1.008 168 T CA -0.440 61.760 62.100 0.167 0.000 0.929 168 T CB -0.925 68.069 68.868 0.209 0.000 1.152 168 T HN 0.655 nan 8.240 nan 0.000 0.517 169 W N 1.771 123.004 121.300 -0.112 0.000 0.923 169 W HA 0.653 5.313 4.660 -0.000 0.000 0.297 169 W C -1.823 174.574 176.519 -0.204 0.000 0.847 169 W CA -1.451 55.814 57.345 -0.133 0.000 1.867 169 W CB 0.007 29.385 29.460 -0.136 0.000 1.493 169 W HN 0.143 nan 8.180 nan 0.000 0.494 170 L N -1.368 119.666 121.223 -0.315 0.000 2.731 170 L HA 0.442 4.782 4.340 0.000 0.000 0.256 170 L C -0.852 175.893 176.870 -0.209 0.000 0.947 170 L CA -2.164 52.463 54.840 -0.354 0.000 0.914 170 L CB 1.193 42.877 42.059 -0.625 0.000 1.470 170 L HN 0.149 nan 8.230 nan 0.000 0.421 171 E N 1.195 121.316 120.200 -0.131 0.000 2.261 171 E HA 0.466 4.816 4.350 0.000 0.000 0.239 171 E C -0.614 175.942 176.600 -0.074 0.000 0.991 171 E CA -0.618 55.734 56.400 -0.079 0.000 0.847 171 E CB 2.020 31.701 29.700 -0.031 0.000 1.223 171 E HN 0.499 nan 8.360 nan 0.000 0.446 172 V N 2.533 122.381 119.914 -0.110 0.000 2.432 172 V HA 0.269 4.389 4.120 0.000 0.000 0.271 172 V C -0.863 175.177 176.094 -0.090 0.000 1.046 172 V CA 0.000 62.233 62.300 -0.113 0.000 0.945 172 V CB 1.187 32.899 31.823 -0.186 0.000 0.992 172 V HN 0.570 nan 8.190 nan 0.000 0.471 173 D N 5.392 125.759 120.400 -0.055 0.000 2.381 173 D HA 0.424 5.064 4.640 0.000 0.000 0.245 173 D C 0.239 176.532 176.300 -0.011 0.000 1.297 173 D CA 0.239 54.216 54.000 -0.038 0.000 0.931 173 D CB 1.113 41.904 40.800 -0.015 0.000 1.334 173 D HN 0.676 nan 8.370 nan 0.000 0.535 174 A N 2.032 124.819 122.820 -0.054 0.000 2.291 174 A HA 0.421 4.741 4.320 0.000 0.000 0.220 174 A C 1.808 179.393 177.584 0.002 0.000 1.262 174 A CA 0.481 52.512 52.037 -0.009 0.000 0.867 174 A CB -0.348 18.595 19.000 -0.095 0.000 0.888 174 A HN 0.561 nan 8.150 nan 0.000 0.487 175 G N -0.119 108.678 108.800 -0.006 0.000 2.464 175 G HA2 -0.056 3.904 3.960 0.000 0.000 0.217 175 G HA3 -0.056 3.904 3.960 0.000 0.000 0.217 175 G C 1.399 176.306 174.900 0.012 0.000 1.138 175 G CA 0.611 45.710 45.100 -0.002 0.000 0.793 175 G HN 0.564 nan 8.290 nan 0.000 0.539 176 K N -1.219 119.195 120.400 0.023 0.000 2.412 176 K HA 0.434 4.754 4.320 0.000 0.000 0.202 176 K C 0.206 176.839 176.600 0.055 0.000 1.102 176 K CA -0.370 55.936 56.287 0.031 0.000 1.027 176 K CB 0.703 33.218 32.500 0.025 0.000 0.931 176 K HN 0.103 nan 8.250 nan 0.000 0.557 177 M N 2.005 121.654 119.600 0.083 0.000 3.900 177 M HA -0.191 4.289 4.480 0.000 0.000 0.160 177 M C -1.224 175.184 176.300 0.181 0.000 1.503 177 M CA 0.773 56.176 55.300 0.171 0.000 1.051 177 M CB -0.599 32.108 32.600 0.179 0.000 1.334 177 M HN 0.173 nan 8.290 nan 0.000 0.338 178 E N -0.627 119.697 120.200 0.207 0.000 2.433 178 E HA 0.862 5.212 4.350 0.000 0.000 0.264 178 E C 0.480 177.223 176.600 0.238 0.000 0.960 178 E CA -0.541 55.957 56.400 0.164 0.000 0.866 178 E CB 1.745 31.495 29.700 0.084 0.000 1.615 178 E HN 0.435 nan 8.360 nan 0.000 0.442 179 G N -0.521 108.368 108.800 0.150 0.000 3.193 179 G HA2 0.487 4.447 3.960 0.000 0.000 0.186 179 G HA3 0.487 4.447 3.960 0.000 0.000 0.186 179 G C -0.811 174.124 174.900 0.058 0.000 1.536 179 G CA 0.250 45.425 45.100 0.125 0.000 0.943 179 G HN 0.469 nan 8.290 nan 0.000 0.781 180 T N -0.211 114.391 114.554 0.080 0.000 0.595 180 T HA -0.142 4.208 4.350 0.000 0.000 0.769 180 T C -1.223 173.530 174.700 0.089 0.000 0.991 180 T CA -0.371 61.786 62.100 0.096 0.000 4.051 180 T CB -0.942 67.965 68.868 0.065 0.000 2.289 180 T HN 0.599 nan 8.240 nan 0.000 0.397 181 F N 4.330 124.298 119.950 0.030 0.000 2.472 181 F HA 0.350 4.877 4.527 0.000 0.000 0.364 181 F C 1.528 177.365 175.800 0.061 0.000 1.090 181 F CA 0.029 58.057 58.000 0.047 0.000 1.188 181 F CB 0.899 39.951 39.000 0.086 0.000 1.105 181 F HN 0.611 nan 8.300 nan 0.000 0.536 182 K N 3.632 124.069 120.400 0.062 0.000 1.965 182 K HA -0.057 4.263 4.320 0.000 0.000 0.214 182 K C -0.082 176.687 176.600 0.283 0.000 1.042 182 K CA 1.347 57.714 56.287 0.134 0.000 0.950 182 K CB 0.274 32.824 32.500 0.084 0.000 0.733 182 K HN 0.692 nan 8.250 nan 0.000 0.441 183 R N -0.612 120.115 120.500 0.379 0.000 2.734 183 R HA 0.302 4.642 4.340 0.000 0.000 0.271 183 R C -1.353 175.319 176.300 0.621 0.000 1.021 183 R CA -0.953 55.413 56.100 0.444 0.000 0.893 183 R CB 0.489 30.928 30.300 0.231 0.000 1.244 183 R HN -0.158 nan 8.270 nan 0.000 0.464 184 K N 2.864 123.574 120.400 0.517 0.000 2.405 184 K HA 0.045 4.365 4.320 0.000 0.000 0.276 184 K C -1.809 174.823 176.600 0.053 0.000 1.099 184 K CA -0.753 55.784 56.287 0.418 0.000 1.120 184 K CB 0.011 32.605 32.500 0.157 0.000 0.877 184 K HN 0.460 nan 8.250 nan 0.000 0.472 185 P HA -0.075 nan 4.420 nan 0.000 0.265 185 P C -0.232 176.755 177.300 -0.521 0.000 1.187 185 P CA 0.385 62.870 63.100 -1.025 0.000 0.766 185 P CB 0.713 31.507 31.700 -1.510 0.000 0.820 186 E N 1.889 121.803 120.200 -0.477 0.000 2.280 186 E HA 0.114 4.464 4.350 0.000 0.000 0.264 186 E C 1.184 177.634 176.600 -0.250 0.000 1.064 186 E CA -0.612 55.632 56.400 -0.261 0.000 0.900 186 E CB 1.231 30.833 29.700 -0.162 0.000 1.123 186 E HN 0.293 nan 8.360 nan 0.000 0.418 187 R N 1.438 121.852 120.500 -0.144 0.000 2.082 187 R HA -0.191 4.149 4.340 0.000 0.000 0.234 187 R C 2.065 178.310 176.300 -0.091 0.000 1.136 187 R CA 2.669 58.707 56.100 -0.102 0.000 0.935 187 R CB -0.955 29.313 30.300 -0.053 0.000 0.842 187 R HN 0.610 nan 8.270 nan 0.000 0.430 188 S N 1.172 116.829 115.700 -0.071 0.000 2.389 188 S HA -0.246 4.224 4.470 0.000 0.000 0.229 188 S C 1.517 176.090 174.600 -0.045 0.000 1.048 188 S CA 1.623 59.796 58.200 -0.044 0.000 1.117 188 S CB -1.110 62.071 63.200 -0.033 0.000 1.020 188 S HN 0.686 nan 8.310 nan 0.000 0.430 189 D N 1.047 121.400 120.400 -0.078 0.000 2.392 189 D HA 0.023 4.663 4.640 0.000 0.000 0.228 189 D C 1.598 177.850 176.300 -0.080 0.000 1.003 189 D CA 0.412 54.385 54.000 -0.045 0.000 0.917 189 D CB -0.164 40.618 40.800 -0.030 0.000 0.890 189 D HN 0.487 nan 8.370 nan 0.000 0.532 190 L N 0.172 121.313 121.223 -0.137 0.000 2.586 190 L HA 0.012 4.352 4.340 0.000 0.000 0.204 190 L C 1.670 178.553 176.870 0.022 0.000 1.053 190 L CA 0.169 54.949 54.840 -0.100 0.000 0.856 190 L CB 0.054 41.984 42.059 -0.215 0.000 1.192 190 L HN -0.026 nan 8.230 nan 0.000 0.484 191 S N 0.534 116.233 115.700 -0.002 0.000 2.659 191 S HA 0.487 4.957 4.470 0.000 0.000 0.243 191 S C 0.256 174.875 174.600 0.032 0.000 1.375 191 S CA -0.031 58.179 58.200 0.017 0.000 0.991 191 S CB 0.467 63.671 63.200 0.006 0.000 0.898 191 S HN 0.419 nan 8.310 nan 0.000 0.520 192 A N -0.808 122.024 122.820 0.020 0.000 3.092 192 A HA 0.411 4.731 4.320 0.000 0.000 0.281 192 A C -0.757 176.831 177.584 0.006 0.000 1.016 192 A CA -0.060 51.985 52.037 0.013 0.000 0.556 192 A CB -0.782 18.216 19.000 -0.004 0.000 1.597 192 A HN 0.568 nan 8.150 nan 0.000 0.752 193 D N 1.053 121.449 120.400 -0.006 0.000 2.352 193 D HA 0.100 4.740 4.640 0.000 0.000 0.232 193 D C 0.997 177.292 176.300 -0.010 0.000 1.055 193 D CA 0.623 54.619 54.000 -0.006 0.000 0.891 193 D CB -0.275 40.516 40.800 -0.014 0.000 0.897 193 D HN 0.598 nan 8.370 nan 0.000 0.529 194 I N -0.666 119.897 120.570 -0.012 0.000 2.779 194 I HA 0.047 4.217 4.170 0.000 0.000 0.285 194 I C -0.153 175.968 176.117 0.007 0.000 1.134 194 I CA -0.183 61.109 61.300 -0.014 0.000 1.398 194 I CB 0.726 38.718 38.000 -0.014 0.000 1.404 194 I HN -0.293 nan 8.210 nan 0.000 0.587 195 N N 6.111 124.803 118.700 -0.014 0.000 2.558 195 N HA 0.032 4.772 4.740 0.000 0.000 0.233 195 N C 0.550 176.020 175.510 -0.068 0.000 1.038 195 N CA -0.305 52.724 53.050 -0.034 0.000 0.934 195 N CB 0.780 39.213 38.487 -0.091 0.000 1.175 195 N HN 0.703 nan 8.380 nan 0.000 0.512 196 E N 3.225 123.422 120.200 -0.005 0.000 2.162 196 E HA -0.141 4.209 4.350 0.000 0.000 0.193 196 E C 1.229 177.825 176.600 -0.006 0.000 0.953 196 E CA 0.982 57.391 56.400 0.016 0.000 0.849 196 E CB -0.484 29.258 29.700 0.070 0.000 0.810 196 E HN 0.757 nan 8.360 nan 0.000 0.470 197 H N 1.506 120.597 119.070 0.035 0.000 2.541 197 H HA -0.030 4.526 4.556 0.000 0.000 0.289 197 H C 2.224 177.571 175.328 0.032 0.000 1.054 197 H CA 1.464 57.535 56.048 0.038 0.000 1.250 197 H CB -0.570 29.208 29.762 0.026 0.000 1.369 197 H HN 0.302 nan 8.280 nan 0.000 0.578 198 L N 0.302 121.158 121.223 -0.612 0.000 2.591 198 L HA 0.181 4.521 4.340 0.000 0.000 0.228 198 L C 1.637 178.380 176.870 -0.211 0.000 1.133 198 L CA 0.539 55.087 54.840 -0.486 0.000 0.880 198 L CB -0.094 41.642 42.059 -0.538 0.000 1.033 198 L HN 0.572 nan 8.230 nan 0.000 0.450 199 I N -3.585 116.907 120.570 -0.130 0.000 4.035 199 I HA 0.089 4.259 4.170 0.000 0.000 0.321 199 I C 1.783 177.854 176.117 -0.078 0.000 1.289 199 I CA 0.310 61.540 61.300 -0.115 0.000 1.236 199 I CB 0.529 38.512 38.000 -0.027 0.000 1.076 199 I HN 0.006 nan 8.210 nan 0.000 0.418 200 V N 1.759 121.689 119.914 0.027 0.000 3.380 200 V HA -0.006 4.114 4.120 0.000 0.000 0.268 200 V C 1.984 178.134 176.094 0.093 0.000 1.168 200 V CA 1.680 64.059 62.300 0.131 0.000 1.156 200 V CB -0.535 31.426 31.823 0.229 0.000 0.785 200 V HN 0.494 nan 8.190 nan 0.000 0.487 201 E N -0.417 119.795 120.200 0.020 0.000 2.166 201 E HA -0.052 4.298 4.350 0.000 0.000 0.192 201 E C 1.944 178.532 176.600 -0.021 0.000 0.967 201 E CA 0.952 57.364 56.400 0.021 0.000 0.840 201 E CB -0.036 29.675 29.700 0.017 0.000 0.795 201 E HN 0.520 nan 8.360 nan 0.000 0.470 202 L N 0.744 121.905 121.223 -0.103 0.000 1.976 202 L HA -0.134 4.206 4.340 0.000 0.000 0.209 202 L C 0.724 177.476 176.870 -0.196 0.000 1.071 202 L CA 1.666 56.404 54.840 -0.168 0.000 0.746 202 L CB -0.748 41.131 42.059 -0.299 0.000 0.890 202 L HN 0.052 nan 8.230 nan 0.000 0.432 203 Y N 1.182 121.327 120.300 -0.258 0.000 2.643 203 Y HA 0.149 4.699 4.550 -0.000 0.000 0.353 203 Y C 1.052 176.892 175.900 -0.101 0.000 1.257 203 Y CA 0.401 58.305 58.100 -0.326 0.000 1.779 203 Y CB -0.360 37.491 38.460 -1.015 0.000 1.495 203 Y HN 0.533 nan 8.280 nan 0.000 0.466 204 S N -1.005 114.760 115.700 0.108 0.000 4.370 204 S HA -0.099 4.371 4.470 0.000 0.000 0.066 204 S C 0.083 174.721 174.600 0.063 0.000 0.840 204 S CA -0.653 57.615 58.200 0.114 0.000 1.142 204 S CB -0.615 62.666 63.200 0.135 0.000 0.604 204 S HN 0.465 nan 8.310 nan 0.000 0.776 205 K N 0.000 120.421 120.400 0.036 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 56.298 56.287 0.019 0.000 0.838 205 K CB 0.000 32.505 32.500 0.009 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543