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 1s9v_1_A DATA FIRST_RESID 2 DATA SEQUENCE VADHVASGVN LYQSYGPSGQ YTHEFDGDEQ FYVDLGRKET VWCLPVLRQF DATA SEQUENCE RXFDPQFALT NIAVLKHNLN SLIKRSNSTA ATNEVPEVTV FSKSPVTLGQ DATA SEQUENCE PNILIcLVDN IFPPVVNITW LSNGHSVTEG VSETSFLSKS DHSFFKISYL DATA SEQUENCE TLLPSAEESY DcKVEHWGLD KPLLKHWEP 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.068 176.094 -0.044 0.000 1.182 2 V CA 0.000 62.273 62.300 -0.044 0.000 1.235 2 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 3 A N 4.387 127.171 122.820 -0.060 0.000 2.588 3 A HA 0.796 5.117 4.320 0.002 0.000 0.290 3 A C 0.002 177.519 177.584 -0.112 0.000 1.136 3 A CA 0.116 52.117 52.037 -0.060 0.000 0.681 3 A CB 1.547 20.523 19.000 -0.040 0.000 1.282 3 A HN 0.722 nan 8.150 nan 0.000 0.421 4 D N -0.199 120.125 120.400 -0.126 0.000 2.194 4 D HA 0.091 4.733 4.640 0.002 0.000 0.204 4 D C -0.216 175.702 176.300 -0.637 0.000 0.964 4 D CA 1.802 55.616 54.000 -0.310 0.000 0.846 4 D CB -0.008 40.666 40.800 -0.210 0.000 0.962 4 D HN 0.607 nan 8.370 nan 0.000 0.490 5 H N -1.609 117.415 119.070 -0.077 0.000 2.865 5 H HA 0.516 5.073 4.556 0.001 0.000 0.362 5 H C -1.056 174.128 175.328 -0.241 0.000 1.114 5 H CA -0.714 55.213 56.048 -0.202 0.000 1.208 5 H CB 2.332 31.997 29.762 -0.162 0.000 1.727 5 H HN -0.336 nan 8.280 nan 0.000 0.534 6 V N 1.788 121.552 119.914 -0.250 0.000 2.531 6 V HA 0.812 4.933 4.120 0.002 0.000 0.301 6 V C -0.408 175.510 176.094 -0.293 0.000 1.034 6 V CA -0.603 61.578 62.300 -0.199 0.000 0.865 6 V CB 1.449 33.190 31.823 -0.137 0.000 0.995 6 V HN 0.968 nan 8.190 nan 0.000 0.424 7 A N 3.517 126.237 122.820 -0.165 0.000 2.423 7 A HA 0.973 5.294 4.320 0.002 0.000 0.304 7 A C -0.326 177.221 177.584 -0.062 0.000 1.104 7 A CA -0.478 51.508 52.037 -0.085 0.000 0.757 7 A CB 2.150 21.222 19.000 0.120 0.000 1.313 7 A HN 0.686 nan 8.150 nan 0.000 0.423 8 S N -0.989 114.659 115.700 -0.085 0.000 2.751 8 S HA 0.674 5.145 4.470 0.002 0.000 0.310 8 S C 0.627 175.030 174.600 -0.329 0.000 1.128 8 S CA 0.091 58.206 58.200 -0.143 0.000 0.931 8 S CB 1.332 64.465 63.200 -0.112 0.000 1.177 8 S HN 2.182 nan 8.310 nan 0.000 0.530 9 G N 1.009 109.498 108.800 -0.518 0.000 2.019 9 G HA2 -0.136 3.825 3.960 0.002 0.000 0.240 9 G HA3 -0.136 3.825 3.960 0.002 0.000 0.240 9 G C -0.258 174.541 174.900 -0.168 0.000 0.699 9 G CA 0.117 45.123 45.100 -0.155 0.000 1.045 9 G HN 0.517 nan 8.290 nan 0.000 0.365 10 V N 2.849 122.596 119.914 -0.278 0.000 2.368 10 V HA 0.238 4.359 4.120 0.002 0.000 0.266 10 V C 0.132 176.148 176.094 -0.129 0.000 1.045 10 V CA -0.688 61.539 62.300 -0.121 0.000 0.899 10 V CB 1.016 32.796 31.823 -0.071 0.000 1.006 10 V HN 0.614 nan 8.190 nan 0.000 0.470 11 N N 4.867 123.589 118.700 0.035 0.000 2.392 11 N HA 0.720 5.461 4.740 0.002 0.000 0.283 11 N C -1.066 174.555 175.510 0.185 0.000 1.003 11 N CA -0.487 52.654 53.050 0.152 0.000 0.892 11 N CB 2.163 40.798 38.487 0.246 0.000 1.193 11 N HN 0.546 nan 8.380 nan 0.000 0.487 12 L N 2.510 123.853 121.223 0.199 0.000 2.408 12 L HA 0.668 5.010 4.340 0.002 0.000 0.268 12 L C -1.961 175.034 176.870 0.208 0.000 0.986 12 L CA -0.833 54.114 54.840 0.178 0.000 0.820 12 L CB 1.348 43.455 42.059 0.081 0.000 1.303 12 L HN 0.614 nan 8.230 nan 0.000 0.411 13 Y N 3.498 123.833 120.300 0.057 0.000 2.479 13 Y HA 0.640 5.192 4.550 0.002 0.000 0.338 13 Y C -1.542 174.373 175.900 0.027 0.000 1.055 13 Y CA -0.419 57.705 58.100 0.041 0.000 1.023 13 Y CB 1.710 40.205 38.460 0.058 0.000 1.287 13 Y HN 0.775 nan 8.280 nan 0.000 0.447 14 Q N 2.202 121.524 119.800 -0.797 0.000 2.379 14 Q HA 0.448 4.789 4.340 0.002 0.000 0.278 14 Q C -0.393 175.273 176.000 -0.557 0.000 1.068 14 Q CA -0.357 55.168 55.803 -0.463 0.000 0.816 14 Q CB 2.116 30.697 28.738 -0.261 0.000 1.387 14 Q HN 0.665 nan 8.270 nan 0.000 0.413 15 S N 1.058 116.632 115.700 -0.210 0.000 2.368 15 S HA -0.168 4.304 4.470 0.002 0.000 0.225 15 S C 0.662 175.225 174.600 -0.061 0.000 1.030 15 S CA 0.642 58.787 58.200 -0.092 0.000 0.999 15 S CB -0.610 62.602 63.200 0.020 0.000 0.844 15 S HN 0.613 nan 8.310 nan 0.000 0.459 16 Y N 3.606 123.852 120.300 -0.090 0.000 2.729 16 Y HA 0.381 4.932 4.550 0.002 0.000 0.331 16 Y C 1.317 177.182 175.900 -0.058 0.000 1.208 16 Y CA 0.935 59.023 58.100 -0.020 0.000 1.521 16 Y CB -0.136 38.392 38.460 0.114 0.000 1.233 16 Y HN 0.512 nan 8.280 nan 0.000 0.539 17 G N 4.646 113.056 108.800 -0.649 0.000 2.698 17 G HA2 -0.200 3.761 3.960 0.002 0.000 0.200 17 G HA3 -0.200 3.761 3.960 0.002 0.000 0.200 17 G C -1.938 172.816 174.900 -0.244 0.000 2.083 17 G CA -0.312 44.529 45.100 -0.432 0.000 1.629 17 G HN 0.766 nan 8.290 nan 0.000 0.565 18 P HA 0.641 nan 4.420 nan 0.000 0.278 18 P C -0.483 176.723 177.300 -0.156 0.000 1.266 18 P CA 0.782 63.775 63.100 -0.178 0.000 0.807 18 P CB 1.628 33.281 31.700 -0.079 0.000 1.094 19 S N -1.497 114.045 115.700 -0.262 0.000 2.596 19 S HA 0.821 5.292 4.470 0.002 0.000 0.270 19 S C -0.520 173.987 174.600 -0.155 0.000 1.155 19 S CA -0.487 57.633 58.200 -0.134 0.000 0.827 19 S CB 1.540 64.689 63.200 -0.084 0.000 1.130 19 S HN 0.832 nan 8.310 nan 0.000 0.467 20 G N -0.434 108.385 108.800 0.032 0.000 2.708 20 G HA2 0.686 4.647 3.960 0.002 0.000 0.289 20 G HA3 0.686 4.647 3.960 0.002 0.000 0.289 20 G C -2.055 172.916 174.900 0.118 0.000 1.416 20 G CA -0.702 44.472 45.100 0.124 0.000 0.829 20 G HN 0.844 nan 8.290 nan 0.000 0.480 21 Q N -0.985 118.906 119.800 0.153 0.000 2.353 21 Q HA 0.558 4.899 4.340 0.002 0.000 0.275 21 Q C -2.419 173.725 176.000 0.241 0.000 1.029 21 Q CA -0.885 55.013 55.803 0.159 0.000 0.848 21 Q CB 2.946 31.733 28.738 0.082 0.000 1.390 21 Q HN 0.640 nan 8.270 nan 0.000 0.401 22 Y N 2.064 122.453 120.300 0.148 0.000 2.354 22 Y HA 0.575 5.126 4.550 0.002 0.000 0.330 22 Y C -1.256 174.707 175.900 0.105 0.000 1.011 22 Y CA -0.067 58.130 58.100 0.160 0.000 1.099 22 Y CB 1.871 40.459 38.460 0.214 0.000 1.179 22 Y HN 0.719 nan 8.280 nan 0.000 0.442 23 T N 1.200 115.515 114.554 -0.400 0.000 2.816 23 T HA 0.521 4.872 4.350 0.002 0.000 0.299 23 T C -1.644 172.723 174.700 -0.555 0.000 1.230 23 T CA -0.907 60.961 62.100 -0.385 0.000 1.007 23 T CB 1.953 70.725 68.868 -0.160 0.000 1.289 23 T HN 0.744 nan 8.240 nan 0.000 0.508 24 H N -0.141 118.368 119.070 -0.936 0.000 2.572 24 H HA 0.564 5.121 4.556 0.002 0.000 0.359 24 H C -0.706 174.412 175.328 -0.350 0.000 1.134 24 H CA -0.807 54.815 56.048 -0.710 0.000 1.187 24 H CB 1.969 31.158 29.762 -0.955 0.000 1.597 24 H HN 0.622 nan 8.280 nan 0.000 0.524 25 E N 2.101 122.252 120.200 -0.081 0.000 2.288 25 E HA 0.301 4.652 4.350 0.002 0.000 0.268 25 E C -1.578 175.104 176.600 0.138 0.000 0.885 25 E CA -0.826 55.591 56.400 0.028 0.000 0.767 25 E CB 2.896 32.594 29.700 -0.004 0.000 1.220 25 E HN 0.267 nan 8.360 nan 0.000 0.427 26 F N 2.154 122.126 119.950 0.037 0.000 2.617 26 F HA 0.204 4.732 4.527 0.001 0.000 0.325 26 F C -0.858 174.995 175.800 0.089 0.000 1.179 26 F CA -0.645 57.391 58.000 0.061 0.000 0.965 26 F CB 1.066 40.112 39.000 0.077 0.000 1.232 26 F HN 0.405 nan 8.300 nan 0.000 0.461 27 D N 4.600 124.785 120.400 -0.357 0.000 2.689 27 D HA -0.173 4.468 4.640 0.002 0.000 0.237 27 D C 1.212 177.522 176.300 0.017 0.000 1.148 27 D CA 1.913 55.813 54.000 -0.165 0.000 0.656 27 D CB -1.019 39.741 40.800 -0.067 0.000 1.050 27 D HN 1.284 nan 8.370 nan 0.000 0.426 28 G N -0.660 108.165 108.800 0.041 0.000 2.179 28 G HA2 -0.296 3.666 3.960 0.002 0.000 0.260 28 G HA3 -0.296 3.666 3.960 0.002 0.000 0.260 28 G C -0.085 174.931 174.900 0.193 0.000 0.977 28 G CA 0.510 45.692 45.100 0.138 0.000 0.641 28 G HN 0.489 nan 8.290 nan 0.000 0.533 29 D N 0.300 120.801 120.400 0.170 0.000 2.252 29 D HA 0.422 5.063 4.640 0.002 0.000 0.245 29 D C 0.075 176.465 176.300 0.151 0.000 1.009 29 D CA -0.464 53.643 54.000 0.179 0.000 0.870 29 D CB 1.524 42.441 40.800 0.196 0.000 1.251 29 D HN 0.402 nan 8.370 nan 0.000 0.460 30 E N 1.228 121.501 120.200 0.121 0.000 2.299 30 E HA -0.004 4.347 4.350 0.002 0.000 0.272 30 E C 0.472 177.158 176.600 0.143 0.000 1.043 30 E CA 0.110 56.563 56.400 0.088 0.000 0.895 30 E CB 0.734 30.477 29.700 0.073 0.000 1.011 30 E HN 0.313 nan 8.360 nan 0.000 0.432 31 Q N 3.426 123.298 119.800 0.120 0.000 2.163 31 Q HA 0.087 4.428 4.340 0.002 0.000 0.198 31 Q C -0.242 175.983 176.000 0.375 0.000 0.954 31 Q CA 0.936 56.897 55.803 0.263 0.000 0.851 31 Q CB 0.165 29.092 28.738 0.314 0.000 0.928 31 Q HN 0.605 nan 8.270 nan 0.000 0.459 32 F N -2.357 117.618 119.950 0.042 0.000 2.842 32 F HA 0.463 4.991 4.527 0.002 0.000 0.319 32 F C -1.722 174.037 175.800 -0.069 0.000 1.159 32 F CA -1.877 56.043 58.000 -0.133 0.000 0.902 32 F CB 0.615 39.269 39.000 -0.576 0.000 1.311 32 F HN -0.050 nan 8.300 nan 0.000 0.453 33 Y N -0.499 119.876 120.300 0.124 0.000 2.581 33 Y HA 0.860 5.411 4.550 0.002 0.000 0.345 33 Y C -2.184 173.829 175.900 0.189 0.000 1.036 33 Y CA -1.950 56.201 58.100 0.086 0.000 1.042 33 Y CB 1.556 40.039 38.460 0.038 0.000 1.289 33 Y HN 0.605 nan 8.280 nan 0.000 0.471 34 V N 2.785 122.932 119.914 0.387 0.000 2.384 34 V HA 0.177 4.298 4.120 0.002 0.000 0.287 34 V C -0.567 175.716 176.094 0.314 0.000 1.020 34 V CA -0.748 61.687 62.300 0.226 0.000 0.850 34 V CB 1.272 33.253 31.823 0.263 0.000 0.987 34 V HN 0.865 nan 8.190 nan 0.000 0.436 35 D N 4.415 124.940 120.400 0.209 0.000 2.363 35 D HA 0.100 4.741 4.640 0.002 0.000 0.263 35 D C 1.041 177.440 176.300 0.164 0.000 1.258 35 D CA 0.161 54.318 54.000 0.262 0.000 0.907 35 D CB 1.209 42.121 40.800 0.188 0.000 1.107 35 D HN 0.463 nan 8.370 nan 0.000 0.495 36 L N 3.361 124.684 121.223 0.167 0.000 2.093 36 L HA -0.025 4.316 4.340 0.002 0.000 0.208 36 L C 2.495 179.417 176.870 0.086 0.000 1.085 36 L CA 1.082 55.995 54.840 0.121 0.000 0.755 36 L CB -0.227 41.912 42.059 0.133 0.000 0.904 36 L HN 0.465 nan 8.230 nan 0.000 0.435 37 G N 0.037 108.888 108.800 0.086 0.000 2.403 37 G HA2 -0.164 3.797 3.960 0.002 0.000 0.216 37 G HA3 -0.164 3.797 3.960 0.002 0.000 0.216 37 G C 1.671 176.602 174.900 0.052 0.000 1.154 37 G CA 0.158 45.295 45.100 0.062 0.000 0.784 37 G HN 0.320 nan 8.290 nan 0.000 0.538 38 R N -0.305 120.231 120.500 0.059 0.000 2.362 38 R HA 0.255 4.596 4.340 0.002 0.000 0.227 38 R C 0.551 176.872 176.300 0.034 0.000 0.905 38 R CA 0.070 56.197 56.100 0.044 0.000 1.067 38 R CB 0.203 30.532 30.300 0.048 0.000 1.078 38 R HN 0.266 nan 8.270 nan 0.000 0.516 39 K N 2.154 122.578 120.400 0.040 0.000 3.257 39 K HA -0.213 4.108 4.320 0.002 0.000 0.270 39 K C -1.403 175.206 176.600 0.014 0.000 0.984 39 K CA 0.851 57.154 56.287 0.027 0.000 0.739 39 K CB -0.918 31.590 32.500 0.013 0.000 1.351 39 K HN 0.331 nan 8.250 nan 0.000 0.463 40 E N 0.356 120.563 120.200 0.012 0.000 2.293 40 E HA 0.230 4.582 4.350 0.002 0.000 0.270 40 E C -0.932 175.612 176.600 -0.093 0.000 0.879 40 E CA -0.994 55.389 56.400 -0.028 0.000 0.756 40 E CB 1.908 31.592 29.700 -0.027 0.000 1.208 40 E HN 0.148 nan 8.360 nan 0.000 0.428 41 T N 1.805 116.267 114.554 -0.153 0.000 2.743 41 T HA 0.263 4.614 4.350 0.002 0.000 0.293 41 T C -0.389 174.016 174.700 -0.491 0.000 0.945 41 T CA -0.434 61.456 62.100 -0.350 0.000 1.030 41 T CB 0.465 69.060 68.868 -0.455 0.000 0.912 41 T HN 0.092 nan 8.240 nan 0.000 0.483 42 V N 4.580 124.109 119.914 -0.642 0.000 2.334 42 V HA 0.328 4.449 4.120 0.002 0.000 0.281 42 V C -0.487 175.331 176.094 -0.460 0.000 1.016 42 V CA -1.302 60.655 62.300 -0.570 0.000 0.832 42 V CB 0.467 31.778 31.823 -0.852 0.000 0.999 42 V HN 0.848 nan 8.190 nan 0.000 0.439 43 W N 3.044 124.290 121.300 -0.090 0.000 2.238 43 W HA 0.329 4.990 4.660 0.002 0.000 0.321 43 W C 1.064 177.622 176.519 0.065 0.000 1.293 43 W CA -0.459 56.901 57.345 0.024 0.000 1.204 43 W CB 0.600 30.057 29.460 -0.006 0.000 1.167 43 W HN 0.536 nan 8.180 nan 0.000 0.553 44 C N 2.397 121.907 119.300 0.349 0.000 2.912 44 C HA 0.300 4.761 4.460 0.002 0.000 0.274 44 C C 0.639 175.761 174.990 0.219 0.000 1.248 44 C CA -0.213 58.958 59.018 0.254 0.000 1.694 44 C CB -0.949 26.938 27.740 0.244 0.000 2.024 44 C HN 0.478 nan 8.230 nan 0.000 0.605 45 L N 1.304 122.683 121.223 0.259 0.000 2.342 45 L HA 0.297 4.638 4.340 0.002 0.000 0.276 45 L C -1.715 175.218 176.870 0.104 0.000 0.997 45 L CA -1.688 53.251 54.840 0.166 0.000 0.838 45 L CB 2.252 44.413 42.059 0.171 0.000 1.224 45 L HN -0.092 nan 8.230 nan 0.000 0.416 46 P HA -0.227 nan 4.420 nan 0.000 0.217 46 P C 1.647 178.879 177.300 -0.112 0.000 1.158 46 P CA 1.141 64.228 63.100 -0.023 0.000 0.887 46 P CB 0.268 31.955 31.700 -0.022 0.000 0.792 47 V N -1.508 118.344 119.914 -0.103 0.000 2.688 47 V HA -0.199 3.922 4.120 0.002 0.000 0.256 47 V C 2.109 178.014 176.094 -0.314 0.000 1.084 47 V CA 1.408 63.601 62.300 -0.178 0.000 1.103 47 V CB -1.105 30.648 31.823 -0.116 0.000 0.688 47 V HN 0.076 nan 8.190 nan 0.000 0.480 48 L N -0.382 120.683 121.223 -0.262 0.000 2.478 48 L HA 0.083 4.424 4.340 0.002 0.000 0.223 48 L C 2.343 178.559 176.870 -1.090 0.000 1.140 48 L CA 1.195 55.776 54.840 -0.432 0.000 0.842 48 L CB -0.970 41.101 42.059 0.019 0.000 0.953 48 L HN 0.264 nan 8.230 nan 0.000 0.452 49 R N -0.129 119.871 120.500 -0.832 0.000 2.249 49 R HA -0.205 4.137 4.340 0.002 0.000 0.230 49 R C 1.946 177.797 176.300 -0.749 0.000 1.121 49 R CA 1.187 56.741 56.100 -0.909 0.000 0.997 49 R CB -0.240 29.825 30.300 -0.392 0.000 0.867 49 R HN 0.640 nan 8.270 nan 0.000 0.465 50 Q N -0.287 119.078 119.800 -0.725 0.000 2.369 50 Q HA -0.037 4.304 4.340 0.002 0.000 0.206 50 Q C -0.073 175.595 176.000 -0.553 0.000 0.963 50 Q CA 0.672 56.113 55.803 -0.602 0.000 0.894 50 Q CB 0.026 28.366 28.738 -0.663 0.000 0.965 50 Q HN 0.073 nan 8.270 nan 0.000 0.475 51 F N 1.119 120.752 119.950 -0.528 0.000 2.362 51 F HA 0.516 5.044 4.527 0.002 0.000 0.311 51 F C 0.891 176.594 175.800 -0.161 0.000 1.161 51 F CA -0.896 56.898 58.000 -0.343 0.000 1.085 51 F CB 0.791 39.584 39.000 -0.345 0.000 1.311 51 F HN -0.113 nan 8.300 nan 0.000 0.524 55 D N 8.585 128.689 120.400 -0.494 0.000 2.363 55 D HA 0.204 4.846 4.640 0.002 0.000 0.263 55 D C -1.476 174.637 176.300 -0.311 0.000 1.258 55 D CA -1.881 51.928 54.000 -0.318 0.000 0.907 55 D CB 1.397 42.036 40.800 -0.269 0.000 1.107 55 D HN 0.308 nan 8.370 nan 0.000 0.495 56 P HA -0.206 nan 4.420 nan 0.000 0.221 56 P C 1.169 178.449 177.300 -0.032 0.000 1.145 56 P CA 0.744 63.847 63.100 0.005 0.000 0.795 56 P CB 0.445 32.153 31.700 0.012 0.000 0.775 57 Q N -0.248 119.514 119.800 -0.064 0.000 2.234 57 Q HA -0.166 4.175 4.340 0.002 0.000 0.206 57 Q C 1.876 177.823 176.000 -0.090 0.000 0.980 57 Q CA 1.267 57.029 55.803 -0.067 0.000 0.869 57 Q CB -1.378 27.322 28.738 -0.064 0.000 0.912 57 Q HN 0.207 nan 8.270 nan 0.000 0.436 58 F N -0.052 119.755 119.950 -0.239 0.000 2.102 58 F HA -0.122 4.406 4.527 0.002 0.000 0.298 58 F C 1.919 177.587 175.800 -0.220 0.000 1.105 58 F CA 1.611 59.474 58.000 -0.228 0.000 1.239 58 F CB -0.605 38.185 39.000 -0.349 0.000 0.991 58 F HN 0.147 nan 8.300 nan 0.000 0.474 59 A N 0.394 123.130 122.820 -0.141 0.000 1.877 59 A HA -0.161 4.160 4.320 0.002 0.000 0.216 59 A C 2.060 179.534 177.584 -0.183 0.000 1.186 59 A CA 1.912 53.703 52.037 -0.410 0.000 0.620 59 A CB -1.219 17.539 19.000 -0.403 0.000 0.822 59 A HN 0.414 nan 8.150 nan 0.000 0.443 60 L N -0.359 120.797 121.223 -0.111 0.000 2.042 60 L HA -0.158 4.183 4.340 0.002 0.000 0.210 60 L C 2.772 179.572 176.870 -0.117 0.000 1.076 60 L CA 2.374 57.172 54.840 -0.070 0.000 0.749 60 L CB -1.015 41.016 42.059 -0.047 0.000 0.893 60 L HN 0.366 nan 8.230 nan 0.000 0.432 61 T N -1.212 113.228 114.554 -0.190 0.000 2.777 61 T HA -0.152 4.199 4.350 0.002 0.000 0.266 61 T C 1.783 176.338 174.700 -0.243 0.000 1.040 61 T CA 1.407 63.377 62.100 -0.217 0.000 1.141 61 T CB -0.266 68.445 68.868 -0.262 0.000 0.868 61 T HN 0.223 nan 8.240 nan 0.000 0.444 62 N N 0.927 119.420 118.700 -0.344 0.000 2.120 62 N HA -0.029 4.713 4.740 0.002 0.000 0.188 62 N C 1.656 177.127 175.510 -0.064 0.000 1.024 62 N CA 0.768 53.676 53.050 -0.237 0.000 0.852 62 N CB -0.312 38.029 38.487 -0.242 0.000 1.003 62 N HN 0.201 nan 8.380 nan 0.000 0.424 63 I N 0.623 121.179 120.570 -0.024 0.000 2.394 63 I HA -0.119 4.052 4.170 0.002 0.000 0.251 63 I C 2.109 178.151 176.117 -0.125 0.000 1.136 63 I CA 0.688 61.998 61.300 0.018 0.000 1.425 63 I CB -1.610 36.449 38.000 0.098 0.000 1.079 63 I HN 0.062 nan 8.210 nan 0.000 0.425 64 A N 0.621 123.363 122.820 -0.129 0.000 1.933 64 A HA -0.115 4.206 4.320 0.002 0.000 0.218 64 A C 2.517 180.017 177.584 -0.139 0.000 1.175 64 A CA 1.538 53.480 52.037 -0.159 0.000 0.628 64 A CB -0.771 18.156 19.000 -0.123 0.000 0.814 64 A HN 0.256 nan 8.150 nan 0.000 0.444 65 V N 0.301 120.155 119.914 -0.101 0.000 2.453 65 V HA -0.198 3.923 4.120 0.002 0.000 0.247 65 V C 2.487 178.575 176.094 -0.010 0.000 1.048 65 V CA 1.548 63.824 62.300 -0.040 0.000 1.049 65 V CB -0.722 31.075 31.823 -0.043 0.000 0.672 65 V HN 0.554 nan 8.190 nan 0.000 0.457 66 L N 0.052 121.250 121.223 -0.042 0.000 2.083 66 L HA -0.216 4.125 4.340 0.002 0.000 0.209 66 L C 2.563 179.369 176.870 -0.107 0.000 1.083 66 L CA 1.985 56.820 54.840 -0.007 0.000 0.752 66 L CB -0.770 41.336 42.059 0.078 0.000 0.899 66 L HN 0.367 nan 8.230 nan 0.000 0.433 67 K N -0.111 120.048 120.400 -0.402 0.000 2.002 67 K HA -0.276 4.045 4.320 0.002 0.000 0.209 67 K C 2.237 178.746 176.600 -0.151 0.000 1.048 67 K CA 1.834 57.765 56.287 -0.594 0.000 0.930 67 K CB -0.170 31.847 32.500 -0.804 0.000 0.714 67 K HN 0.241 nan 8.250 nan 0.000 0.438 68 H N 0.714 119.687 119.070 -0.161 0.000 2.290 68 H HA -0.088 4.469 4.556 0.002 0.000 0.298 68 H C 1.749 177.055 175.328 -0.037 0.000 1.087 68 H CA 2.462 58.463 56.048 -0.079 0.000 1.291 68 H CB -0.182 29.537 29.762 -0.071 0.000 1.369 68 H HN 0.306 nan 8.280 nan 0.000 0.492 69 N N -0.009 118.669 118.700 -0.035 0.000 2.166 69 N HA -0.128 4.613 4.740 0.002 0.000 0.186 69 N C 1.912 177.390 175.510 -0.053 0.000 1.019 69 N CA 1.071 54.084 53.050 -0.061 0.000 0.856 69 N CB -0.471 38.033 38.487 0.028 0.000 0.993 69 N HN 0.341 nan 8.380 nan 0.000 0.426 70 L N 1.224 122.448 121.223 0.002 0.000 2.046 70 L HA -0.072 4.269 4.340 0.002 0.000 0.208 70 L C 1.347 178.227 176.870 0.018 0.000 1.077 70 L CA 1.648 56.523 54.840 0.058 0.000 0.747 70 L CB -0.891 41.278 42.059 0.183 0.000 0.896 70 L HN 0.190 nan 8.230 nan 0.000 0.432 71 N N -1.351 117.334 118.700 -0.025 0.000 2.094 71 N HA -0.249 4.492 4.740 0.002 0.000 0.191 71 N C 1.929 177.398 175.510 -0.068 0.000 1.023 71 N CA 1.445 54.471 53.050 -0.041 0.000 0.857 71 N CB -0.240 38.202 38.487 -0.074 0.000 1.013 71 N HN 0.406 nan 8.380 nan 0.000 0.426 72 S N 0.490 116.113 115.700 -0.129 0.000 2.355 72 S HA -0.015 4.456 4.470 0.002 0.000 0.222 72 S C 1.842 176.413 174.600 -0.048 0.000 1.031 72 S CA 0.631 58.768 58.200 -0.106 0.000 0.993 72 S CB -0.175 62.935 63.200 -0.150 0.000 0.859 72 S HN 0.164 nan 8.310 nan 0.000 0.453 73 L N 1.531 122.736 121.223 -0.031 0.000 2.131 73 L HA -0.033 4.308 4.340 0.002 0.000 0.210 73 L C 2.266 179.141 176.870 0.008 0.000 1.092 73 L CA 1.451 56.290 54.840 -0.003 0.000 0.759 73 L CB -1.370 40.698 42.059 0.015 0.000 0.903 73 L HN 0.441 nan 8.230 nan 0.000 0.435 74 I N -0.156 120.420 120.570 0.011 0.000 2.179 74 I HA -0.353 3.818 4.170 0.002 0.000 0.242 74 I C 2.474 178.595 176.117 0.008 0.000 1.088 74 I CA 1.363 62.674 61.300 0.018 0.000 1.357 74 I CB -0.198 37.816 38.000 0.023 0.000 1.051 74 I HN 0.250 nan 8.210 nan 0.000 0.409 75 K N 0.625 121.023 120.400 -0.003 0.000 1.984 75 K HA -0.108 4.213 4.320 0.002 0.000 0.209 75 K C 2.204 178.802 176.600 -0.003 0.000 1.046 75 K CA 1.247 57.531 56.287 -0.005 0.000 0.934 75 K CB -0.255 32.238 32.500 -0.012 0.000 0.717 75 K HN 0.208 nan 8.250 nan 0.000 0.438 76 R N 0.905 121.402 120.500 -0.006 0.000 2.193 76 R HA -0.056 4.285 4.340 0.002 0.000 0.229 76 R C 2.035 178.337 176.300 0.002 0.000 1.110 76 R CA 1.465 57.563 56.100 -0.003 0.000 0.988 76 R CB -0.185 30.111 30.300 -0.006 0.000 0.871 76 R HN 0.268 nan 8.270 nan 0.000 0.458 77 S N 0.163 115.866 115.700 0.006 0.000 2.605 77 S HA -0.002 4.469 4.470 0.002 0.000 0.217 77 S C 0.437 175.043 174.600 0.010 0.000 0.958 77 S CA -0.082 58.124 58.200 0.010 0.000 0.919 77 S CB -0.023 63.187 63.200 0.017 0.000 0.780 77 S HN 0.378 nan 8.310 nan 0.000 0.507 78 N N 2.319 121.023 118.700 0.007 0.000 2.738 78 N HA -0.239 4.503 4.740 0.002 0.000 0.249 78 N C 0.163 175.678 175.510 0.008 0.000 1.047 78 N CA 1.020 54.073 53.050 0.005 0.000 0.707 78 N CB -2.193 36.297 38.487 0.005 0.000 0.937 78 N HN 1.139 nan 8.380 nan 0.000 0.545 79 S N -3.040 112.666 115.700 0.010 0.000 3.559 79 S HA -0.269 4.202 4.470 0.002 0.000 0.369 79 S C 0.162 174.772 174.600 0.016 0.000 0.987 79 S CA 1.024 59.232 58.200 0.013 0.000 1.187 79 S CB -2.803 60.402 63.200 0.008 0.000 0.914 79 S HN 1.299 nan 8.310 nan 0.000 0.480 80 T N -0.508 114.059 114.554 0.021 0.000 2.738 80 T HA 0.660 5.011 4.350 0.002 0.000 0.293 80 T C 0.575 175.299 174.700 0.040 0.000 0.913 80 T CA -0.201 61.914 62.100 0.026 0.000 1.103 80 T CB 1.108 69.991 68.868 0.026 0.000 0.880 80 T HN 1.291 nan 8.240 nan 0.000 0.526 81 A N 3.459 126.301 122.820 0.037 0.000 2.296 81 A HA 0.771 5.092 4.320 0.002 0.000 0.264 81 A C 0.869 178.505 177.584 0.088 0.000 1.097 81 A CA -0.580 51.487 52.037 0.049 0.000 0.811 81 A CB -0.180 18.830 19.000 0.017 0.000 1.072 81 A HN 1.326 nan 8.150 nan 0.000 0.495 82 A N 0.191 123.084 122.820 0.122 0.000 2.425 82 A HA 0.533 4.855 4.320 0.002 0.000 0.249 82 A C 0.504 178.204 177.584 0.194 0.000 1.084 82 A CA 0.153 52.328 52.037 0.230 0.000 0.781 82 A CB -0.327 18.823 19.000 0.250 0.000 1.019 82 A HN 0.795 nan 8.150 nan 0.000 0.490 83 T N 3.019 117.728 114.554 0.258 0.000 2.875 83 T HA 0.278 4.629 4.350 0.002 0.000 0.284 83 T C 0.054 174.922 174.700 0.280 0.000 0.995 83 T CA -0.562 61.657 62.100 0.198 0.000 1.060 83 T CB 0.467 69.423 68.868 0.147 0.000 0.967 83 T HN 0.644 nan 8.240 nan 0.000 0.476 84 N N 3.482 122.312 118.700 0.217 0.000 2.488 84 N HA 0.175 4.917 4.740 0.002 0.000 0.274 84 N C 0.150 175.818 175.510 0.264 0.000 1.111 84 N CA -0.175 53.040 53.050 0.275 0.000 0.974 84 N CB 0.948 39.572 38.487 0.228 0.000 1.089 84 N HN 0.569 nan 8.380 nan 0.000 0.465 85 E N 0.568 120.956 120.200 0.313 0.000 2.267 85 E HA 0.365 4.717 4.350 0.002 0.000 0.258 85 E C -0.428 176.266 176.600 0.156 0.000 1.074 85 E CA -0.743 55.777 56.400 0.201 0.000 0.915 85 E CB 1.797 31.610 29.700 0.189 0.000 1.186 85 E HN 0.130 nan 8.360 nan 0.000 0.439 86 V N 4.029 123.994 119.914 0.086 0.000 2.350 86 V HA 0.228 4.349 4.120 0.002 0.000 0.276 86 V C -1.997 174.094 176.094 -0.005 0.000 1.028 86 V CA -1.526 60.806 62.300 0.054 0.000 0.860 86 V CB 1.169 33.022 31.823 0.049 0.000 0.990 86 V HN 0.478 nan 8.190 nan 0.000 0.453 87 P HA 0.270 nan 4.420 nan 0.000 0.277 87 P C -0.696 176.585 177.300 -0.033 0.000 1.240 87 P CA -0.410 62.640 63.100 -0.084 0.000 0.798 87 P CB 1.447 33.039 31.700 -0.180 0.000 0.979 88 E N 1.070 121.259 120.200 -0.018 0.000 2.133 88 E HA 0.396 4.747 4.350 0.002 0.000 0.274 88 E C -1.140 175.458 176.600 -0.005 0.000 0.930 88 E CA -0.861 55.535 56.400 -0.007 0.000 0.770 88 E CB 1.194 30.891 29.700 -0.005 0.000 1.104 88 E HN 0.134 nan 8.360 nan 0.000 0.403 89 V N 3.505 123.417 119.914 -0.003 0.000 2.513 89 V HA 0.517 4.638 4.120 0.002 0.000 0.299 89 V C -0.291 175.822 176.094 0.030 0.000 1.035 89 V CA -0.536 61.760 62.300 -0.007 0.000 0.889 89 V CB 2.031 33.831 31.823 -0.039 0.000 0.988 89 V HN 0.749 nan 8.190 nan 0.000 0.440 90 T N 3.200 117.788 114.554 0.058 0.000 2.971 90 T HA 0.586 4.937 4.350 0.002 0.000 0.304 90 T C -0.875 173.931 174.700 0.177 0.000 1.038 90 T CA -0.446 61.742 62.100 0.146 0.000 1.007 90 T CB 1.864 70.851 68.868 0.198 0.000 1.055 90 T HN 0.347 nan 8.240 nan 0.000 0.451 91 V N 4.582 124.626 119.914 0.217 0.000 2.555 91 V HA 0.897 5.018 4.120 0.002 0.000 0.302 91 V C -0.861 175.432 176.094 0.332 0.000 1.038 91 V CA -0.816 61.566 62.300 0.138 0.000 0.887 91 V CB 1.018 32.927 31.823 0.143 0.000 0.991 91 V HN 0.917 nan 8.190 nan 0.000 0.434 92 F N 1.196 121.172 119.950 0.044 0.000 2.713 92 F HA 0.787 5.315 4.527 0.002 0.000 0.311 92 F C -0.211 175.503 175.800 -0.144 0.000 1.141 92 F CA -0.984 57.057 58.000 0.069 0.000 0.939 92 F CB 1.224 40.292 39.000 0.113 0.000 1.325 92 F HN 0.433 nan 8.300 nan 0.000 0.453 93 S N 0.303 116.038 115.700 0.059 0.000 2.646 93 S HA 0.340 4.811 4.470 0.002 0.000 0.276 93 S C 0.600 175.253 174.600 0.089 0.000 1.222 93 S CA -0.440 57.678 58.200 -0.136 0.000 1.014 93 S CB 1.934 65.095 63.200 -0.065 0.000 0.991 93 S HN 1.018 nan 8.310 nan 0.000 0.533 94 K N 0.811 121.202 120.400 -0.016 0.000 2.062 94 K HA 0.057 4.378 4.320 0.002 0.000 0.205 94 K C 0.193 176.837 176.600 0.072 0.000 1.051 94 K CA 0.847 57.171 56.287 0.062 0.000 0.941 94 K CB -0.057 32.432 32.500 -0.017 0.000 0.719 94 K HN 0.639 nan 8.250 nan 0.000 0.440 95 S N 0.899 116.622 115.700 0.037 0.000 2.677 95 S HA 0.436 4.907 4.470 0.002 0.000 0.304 95 S C -2.759 171.887 174.600 0.077 0.000 1.108 95 S CA -1.435 56.794 58.200 0.048 0.000 0.944 95 S CB 1.929 65.140 63.200 0.018 0.000 1.127 95 S HN 0.150 nan 8.310 nan 0.000 0.511 96 P HA 0.153 nan 4.420 nan 0.000 0.271 96 P C -0.925 176.437 177.300 0.103 0.000 1.218 96 P CA -0.231 62.927 63.100 0.096 0.000 0.780 96 P CB 0.290 32.031 31.700 0.070 0.000 0.901 97 V N 2.434 122.433 119.914 0.142 0.000 2.455 97 V HA 0.329 4.450 4.120 0.002 0.000 0.273 97 V C 1.016 177.170 176.094 0.100 0.000 1.045 97 V CA 0.356 62.748 62.300 0.154 0.000 0.976 97 V CB 0.475 32.442 31.823 0.240 0.000 0.993 97 V HN 0.769 nan 8.190 nan 0.000 0.475 98 T N 5.662 120.265 114.554 0.083 0.000 2.928 98 T HA 0.525 4.876 4.350 0.002 0.000 0.296 98 T C -0.702 174.033 174.700 0.059 0.000 1.000 98 T CA -0.686 61.450 62.100 0.059 0.000 0.989 98 T CB 0.896 69.789 68.868 0.043 0.000 1.005 98 T HN 0.305 nan 8.240 nan 0.000 0.442 99 L N 4.770 126.026 121.223 0.055 0.000 2.615 99 L HA 0.343 4.684 4.340 0.002 0.000 0.284 99 L C 1.837 178.733 176.870 0.042 0.000 1.237 99 L CA 2.186 57.058 54.840 0.053 0.000 0.905 99 L CB -0.047 42.038 42.059 0.044 0.000 1.149 99 L HN 1.171 nan 8.230 nan 0.000 0.499 100 G N 1.962 110.788 108.800 0.043 0.000 2.179 100 G HA2 -0.306 3.655 3.960 0.002 0.000 0.260 100 G HA3 -0.306 3.655 3.960 0.002 0.000 0.260 100 G C 0.338 175.252 174.900 0.022 0.000 0.977 100 G CA 0.246 45.365 45.100 0.031 0.000 0.641 100 G HN 0.586 nan 8.290 nan 0.000 0.533 101 Q N 1.131 120.946 119.800 0.025 0.000 2.372 101 Q HA 0.572 4.913 4.340 0.002 0.000 0.259 101 Q C -2.366 173.634 176.000 0.001 0.000 0.993 101 Q CA -2.252 53.559 55.803 0.013 0.000 0.854 101 Q CB 1.314 30.062 28.738 0.017 0.000 1.231 101 Q HN 0.206 nan 8.270 nan 0.000 0.462 102 P HA -0.063 nan 4.420 nan 0.000 0.261 102 P C -0.738 176.527 177.300 -0.058 0.000 1.165 102 P CA 0.422 63.498 63.100 -0.040 0.000 0.759 102 P CB 0.575 32.250 31.700 -0.042 0.000 0.772 103 N N 2.292 120.933 118.700 -0.099 0.000 3.229 103 N HA 0.534 5.275 4.740 0.002 0.000 0.315 103 N C -1.602 173.779 175.510 -0.214 0.000 1.520 103 N CA -0.423 52.549 53.050 -0.131 0.000 0.769 103 N CB 1.448 39.863 38.487 -0.120 0.000 1.766 103 N HN 0.042 nan 8.380 nan 0.000 0.618 104 I N 2.136 122.553 120.570 -0.256 0.000 2.534 104 I HA 0.360 4.531 4.170 0.002 0.000 0.288 104 I C -0.477 175.382 176.117 -0.431 0.000 1.077 104 I CA -0.362 60.747 61.300 -0.318 0.000 1.051 104 I CB 1.719 39.592 38.000 -0.211 0.000 1.234 104 I HN 0.382 nan 8.210 nan 0.000 0.425 105 L N 6.330 127.165 121.223 -0.646 0.000 2.312 105 L HA 0.544 4.885 4.340 0.002 0.000 0.281 105 L C -0.249 176.343 176.870 -0.463 0.000 1.070 105 L CA -0.549 53.831 54.840 -0.766 0.000 0.805 105 L CB 1.557 42.965 42.059 -1.086 0.000 1.174 105 L HN 0.404 nan 8.230 nan 0.000 0.434 106 I N 2.496 122.799 120.570 -0.445 0.000 2.433 106 I HA 0.265 4.436 4.170 0.002 0.000 0.292 106 I C -0.538 175.326 176.117 -0.423 0.000 1.001 106 I CA -0.431 60.605 61.300 -0.441 0.000 1.119 106 I CB 2.149 39.662 38.000 -0.812 0.000 1.289 106 I HN 0.526 nan 8.210 nan 0.000 0.438 107 c N 8.083 126.563 118.600 -0.199 0.000 2.316 107 c HA 0.466 5.037 4.570 0.002 0.000 0.324 107 c C -0.319 173.647 174.090 -0.207 0.000 1.226 107 c CA -0.576 55.597 56.329 -0.259 0.000 1.450 107 c CB 0.133 42.322 42.510 -0.535 0.000 2.123 107 c HN 0.756 nan 8.230 nan 0.000 0.454 108 L N 7.505 128.685 121.223 -0.071 0.000 2.255 108 L HA 0.572 4.913 4.340 0.002 0.000 0.289 108 L C -0.728 176.153 176.870 0.018 0.000 1.046 108 L CA -0.120 54.744 54.840 0.040 0.000 0.816 108 L CB 1.251 43.423 42.059 0.188 0.000 1.197 108 L HN 0.539 nan 8.230 nan 0.000 0.427 109 V N 4.645 124.569 119.914 0.016 0.000 2.294 109 V HA 0.296 4.418 4.120 0.002 0.000 0.272 109 V C 0.027 176.178 176.094 0.095 0.000 1.027 109 V CA -0.632 61.672 62.300 0.006 0.000 0.823 109 V CB 1.193 32.986 31.823 -0.049 0.000 1.030 109 V HN 0.644 nan 8.190 nan 0.000 0.457 110 D N 3.376 123.817 120.400 0.069 0.000 2.440 110 D HA 0.253 4.894 4.640 0.002 0.000 0.258 110 D C 0.642 176.984 176.300 0.070 0.000 1.092 110 D CA -0.454 53.603 54.000 0.094 0.000 1.016 110 D CB 1.034 41.838 40.800 0.006 0.000 1.141 110 D HN 0.541 nan 8.370 nan 0.000 0.552 111 N N 0.265 119.018 118.700 0.089 0.000 2.705 111 N HA -0.197 4.544 4.740 0.002 0.000 0.255 111 N C -1.108 174.447 175.510 0.073 0.000 1.008 111 N CA 0.376 53.468 53.050 0.070 0.000 0.742 111 N CB -1.342 37.160 38.487 0.024 0.000 0.906 111 N HN 0.335 nan 8.380 nan 0.000 0.541 112 I N 0.665 121.326 120.570 0.151 0.000 2.331 112 I HA 0.483 4.655 4.170 0.002 0.000 0.292 112 I C -0.150 176.153 176.117 0.310 0.000 0.998 112 I CA -0.538 60.818 61.300 0.094 0.000 1.267 112 I CB 0.643 38.742 38.000 0.165 0.000 1.386 112 I HN 0.164 nan 8.210 nan 0.000 0.476 113 F N 8.880 128.863 119.950 0.055 0.000 2.656 113 F HA 0.309 4.837 4.527 0.002 0.000 0.326 113 F C -2.634 173.321 175.800 0.259 0.000 1.109 113 F CA -1.181 56.921 58.000 0.170 0.000 1.086 113 F CB 1.736 40.834 39.000 0.163 0.000 1.324 113 F HN 0.222 nan 8.300 nan 0.000 0.511 114 P HA 0.191 nan 4.420 nan 0.000 0.273 114 P C -2.704 174.227 177.300 -0.614 0.000 1.250 114 P CA -1.202 61.300 63.100 -0.996 0.000 0.793 114 P CB 0.301 31.655 31.700 -0.576 0.000 1.011 115 P HA 0.109 nan 4.420 nan 0.000 0.230 115 P C -0.791 175.898 177.300 -1.018 0.000 1.791 115 P CA 0.130 62.449 63.100 -1.302 0.000 1.020 115 P CB -0.277 30.297 31.700 -1.877 0.000 1.977 116 V N 2.584 122.154 119.914 -0.573 0.000 2.567 116 V HA 0.447 4.568 4.120 0.002 0.000 0.298 116 V C -0.179 175.751 176.094 -0.273 0.000 1.047 116 V CA -0.750 61.273 62.300 -0.463 0.000 0.880 116 V CB 2.571 33.789 31.823 -1.008 0.000 1.009 116 V HN 0.146 nan 8.190 nan 0.000 0.429 117 V N 4.386 124.282 119.914 -0.030 0.000 3.147 117 V HA 0.647 4.768 4.120 0.002 0.000 0.299 117 V C -1.652 174.407 176.094 -0.059 0.000 1.302 117 V CA -0.510 61.782 62.300 -0.014 0.000 1.015 117 V CB 3.022 34.908 31.823 0.106 0.000 1.086 117 V HN 0.865 nan 8.190 nan 0.000 0.437 118 N N 4.359 123.012 118.700 -0.077 0.000 2.442 118 N HA 0.625 5.367 4.740 0.002 0.000 0.274 118 N C -1.197 174.252 175.510 -0.102 0.000 1.002 118 N CA -0.142 52.861 53.050 -0.078 0.000 0.910 118 N CB 1.838 40.290 38.487 -0.059 0.000 1.244 118 N HN 0.585 nan 8.380 nan 0.000 0.492 119 I N 1.651 122.143 120.570 -0.130 0.000 2.410 119 I HA 0.353 4.524 4.170 0.002 0.000 0.286 119 I C 0.146 176.149 176.117 -0.191 0.000 1.009 119 I CA -0.595 60.584 61.300 -0.202 0.000 1.111 119 I CB 1.672 39.524 38.000 -0.247 0.000 1.262 119 I HN 0.372 nan 8.210 nan 0.000 0.443 120 T N 0.252 114.671 114.554 -0.224 0.000 2.901 120 T HA 0.619 4.970 4.350 0.002 0.000 0.293 120 T C -1.246 173.330 174.700 -0.208 0.000 1.084 120 T CA -0.822 61.209 62.100 -0.115 0.000 1.008 120 T CB 1.661 70.519 68.868 -0.015 0.000 1.170 120 T HN 0.373 nan 8.240 nan 0.000 0.509 121 W N 0.384 121.676 121.300 -0.013 0.000 2.627 121 W HA 0.752 5.413 4.660 0.002 0.000 0.339 121 W C -0.769 175.763 176.519 0.022 0.000 1.058 121 W CA -1.049 56.297 57.345 0.001 0.000 1.223 121 W CB 1.513 30.963 29.460 -0.016 0.000 1.389 121 W HN 0.522 nan 8.180 nan 0.000 0.541 122 L N 2.415 123.823 121.223 0.309 0.000 2.362 122 L HA 0.567 4.908 4.340 0.002 0.000 0.271 122 L C -0.150 176.813 176.870 0.154 0.000 1.002 122 L CA -0.922 54.011 54.840 0.154 0.000 0.818 122 L CB 2.013 44.133 42.059 0.102 0.000 1.298 122 L HN 0.315 nan 8.230 nan 0.000 0.420 123 S N 2.658 118.289 115.700 -0.114 0.000 2.640 123 S HA 0.365 4.837 4.470 0.002 0.000 0.320 123 S C -0.219 174.102 174.600 -0.464 0.000 1.097 123 S CA -0.502 57.553 58.200 -0.243 0.000 1.092 123 S CB 0.178 63.269 63.200 -0.182 0.000 0.988 123 S HN 0.725 nan 8.310 nan 0.000 0.470 124 N N 3.288 121.835 118.700 -0.254 0.000 2.714 124 N HA -0.186 4.556 4.740 0.002 0.000 0.253 124 N C 0.881 176.378 175.510 -0.021 0.000 1.024 124 N CA 1.481 54.465 53.050 -0.108 0.000 0.726 124 N CB -1.531 36.935 38.487 -0.035 0.000 0.908 124 N HN 1.397 nan 8.380 nan 0.000 0.542 125 G N -1.024 107.764 108.800 -0.019 0.000 2.212 125 G HA2 -0.351 3.610 3.960 0.002 0.000 0.266 125 G HA3 -0.351 3.610 3.960 0.002 0.000 0.266 125 G C -0.174 174.784 174.900 0.097 0.000 0.978 125 G CA 1.244 46.373 45.100 0.049 0.000 0.632 125 G HN 1.171 nan 8.290 nan 0.000 0.537 126 H N -0.453 118.653 119.070 0.060 0.000 2.637 126 H HA 0.768 5.326 4.556 0.002 0.000 0.363 126 H C 0.333 175.713 175.328 0.087 0.000 1.131 126 H CA -0.285 55.800 56.048 0.061 0.000 1.183 126 H CB 1.034 30.823 29.762 0.045 0.000 1.637 126 H HN 0.487 nan 8.280 nan 0.000 0.531 127 S N 1.648 117.457 115.700 0.181 0.000 2.558 127 S HA 0.184 4.655 4.470 0.002 0.000 0.291 127 S C 0.066 174.769 174.600 0.173 0.000 1.306 127 S CA -0.646 57.644 58.200 0.150 0.000 1.056 127 S CB 0.383 63.660 63.200 0.129 0.000 0.836 127 S HN 0.527 nan 8.310 nan 0.000 0.504 128 V N 3.265 123.271 119.914 0.154 0.000 2.483 128 V HA 0.427 4.548 4.120 0.002 0.000 0.295 128 V C 1.375 177.538 176.094 0.115 0.000 1.035 128 V CA -0.053 62.327 62.300 0.134 0.000 0.896 128 V CB 1.356 33.249 31.823 0.116 0.000 0.986 128 V HN 1.196 nan 8.190 nan 0.000 0.447 129 T N 0.052 114.660 114.554 0.089 0.000 3.038 129 T HA 0.242 4.593 4.350 0.002 0.000 0.244 129 T C 0.468 175.194 174.700 0.044 0.000 1.016 129 T CA -0.088 62.053 62.100 0.068 0.000 1.098 129 T CB 0.347 69.252 68.868 0.062 0.000 0.954 129 T HN 0.503 nan 8.240 nan 0.000 0.469 130 E N 1.017 121.235 120.200 0.030 0.000 2.222 130 E HA 0.536 4.888 4.350 0.002 0.000 0.272 130 E C 0.813 177.397 176.600 -0.027 0.000 0.982 130 E CA -0.071 56.333 56.400 0.006 0.000 0.842 130 E CB 1.226 30.931 29.700 0.008 0.000 1.144 130 E HN 0.488 nan 8.360 nan 0.000 0.397 131 G N 0.709 109.485 108.800 -0.040 0.000 2.137 131 G HA2 -0.220 3.741 3.960 0.002 0.000 0.237 131 G HA3 -0.220 3.741 3.960 0.002 0.000 0.237 131 G C -0.100 174.731 174.900 -0.115 0.000 1.002 131 G CA 0.265 45.315 45.100 -0.084 0.000 0.702 131 G HN 0.278 nan 8.290 nan 0.000 0.515 132 V N 0.733 120.615 119.914 -0.053 0.000 2.581 132 V HA 0.907 5.028 4.120 0.002 0.000 0.303 132 V C 0.449 176.571 176.094 0.047 0.000 1.041 132 V CA 0.169 62.458 62.300 -0.017 0.000 0.907 132 V CB 1.891 33.756 31.823 0.069 0.000 0.994 132 V HN 1.273 nan 8.190 nan 0.000 0.442 133 S N 2.895 118.659 115.700 0.106 0.000 2.625 133 S HA 0.889 5.360 4.470 0.002 0.000 0.271 133 S C -1.223 173.475 174.600 0.164 0.000 1.161 133 S CA -0.839 57.439 58.200 0.130 0.000 0.820 133 S CB 2.644 65.925 63.200 0.135 0.000 1.137 133 S HN 0.953 nan 8.310 nan 0.000 0.470 134 E N -0.507 119.752 120.200 0.098 0.000 2.430 134 E HA 0.608 4.959 4.350 0.002 0.000 0.279 134 E C -0.744 175.845 176.600 -0.020 0.000 1.003 134 E CA -1.103 55.290 56.400 -0.013 0.000 0.801 134 E CB 1.189 30.811 29.700 -0.130 0.000 1.313 134 E HN 0.789 nan 8.360 nan 0.000 0.459 135 T N -0.880 113.622 114.554 -0.086 0.000 2.810 135 T HA 0.482 4.833 4.350 0.002 0.000 0.277 135 T C 0.494 175.035 174.700 -0.266 0.000 0.973 135 T CA -0.564 61.480 62.100 -0.092 0.000 0.949 135 T CB 1.169 70.000 68.868 -0.062 0.000 1.075 135 T HN 0.409 nan 8.240 nan 0.000 0.537 136 S N -0.523 115.016 115.700 -0.270 0.000 2.632 136 S HA 0.463 4.934 4.470 0.002 0.000 0.267 136 S C -0.356 174.018 174.600 -0.376 0.000 1.193 136 S CA -0.627 57.363 58.200 -0.350 0.000 1.003 136 S CB -0.205 62.853 63.200 -0.238 0.000 1.073 136 S HN 0.540 nan 8.310 nan 0.000 0.553 137 F N 1.650 121.468 119.950 -0.220 0.000 2.471 137 F HA 0.270 4.798 4.527 0.002 0.000 0.365 137 F C 0.054 175.773 175.800 -0.134 0.000 1.095 137 F CA -0.406 57.470 58.000 -0.206 0.000 1.174 137 F CB 0.149 38.922 39.000 -0.378 0.000 1.105 137 F HN 0.086 nan 8.300 nan 0.000 0.535 138 L N 3.476 124.570 121.223 -0.215 0.000 2.312 138 L HA 0.306 4.647 4.340 0.002 0.000 0.281 138 L C 0.526 177.294 176.870 -0.170 0.000 1.070 138 L CA -0.388 54.203 54.840 -0.417 0.000 0.805 138 L CB 1.205 42.561 42.059 -1.172 0.000 1.174 138 L HN 0.667 nan 8.230 nan 0.000 0.434 139 S N 3.921 119.629 115.700 0.014 0.000 2.600 139 S HA 0.466 4.937 4.470 0.002 0.000 0.265 139 S C -0.075 174.564 174.600 0.065 0.000 1.325 139 S CA -0.522 57.662 58.200 -0.026 0.000 1.002 139 S CB 1.634 64.814 63.200 -0.034 0.000 0.921 139 S HN 0.532 nan 8.310 nan 0.000 0.554 140 K N 0.162 120.523 120.400 -0.064 0.000 2.482 140 K HA 0.356 4.677 4.320 0.002 0.000 0.257 140 K C 1.053 177.559 176.600 -0.156 0.000 0.969 140 K CA -0.309 55.961 56.287 -0.029 0.000 0.842 140 K CB 1.958 34.448 32.500 -0.017 0.000 1.359 140 K HN 0.794 nan 8.250 nan 0.000 0.441 141 S N -0.369 115.229 115.700 -0.170 0.000 2.447 141 S HA -0.146 4.325 4.470 0.002 0.000 0.233 141 S C 0.882 175.154 174.600 -0.546 0.000 1.006 141 S CA 1.533 59.565 58.200 -0.281 0.000 0.957 141 S CB -0.242 62.845 63.200 -0.188 0.000 0.773 141 S HN 0.668 nan 8.310 nan 0.000 0.507 142 D N 0.094 120.240 120.400 -0.423 0.000 2.328 142 D HA -0.028 4.613 4.640 0.002 0.000 0.221 142 D C 0.216 176.235 176.300 -0.468 0.000 1.072 142 D CA 0.085 53.814 54.000 -0.451 0.000 0.850 142 D CB -0.858 39.798 40.800 -0.239 0.000 0.922 142 D HN 0.492 nan 8.370 nan 0.000 0.516 143 H N -1.186 117.737 119.070 -0.245 0.000 3.237 143 H HA -0.161 4.396 4.556 0.002 0.000 0.231 143 H C 0.358 175.386 175.328 -0.500 0.000 1.148 143 H CA 0.660 56.496 56.048 -0.354 0.000 1.155 143 H CB -2.426 27.169 29.762 -0.280 0.000 1.210 143 H HN 0.493 nan 8.280 nan 0.000 0.317 144 S N -0.503 115.014 115.700 -0.306 0.000 2.694 144 S HA 0.775 5.246 4.470 0.002 0.000 0.278 144 S C 0.129 174.533 174.600 -0.326 0.000 1.152 144 S CA -0.642 57.490 58.200 -0.114 0.000 1.010 144 S CB 1.970 65.186 63.200 0.027 0.000 1.104 144 S HN 0.102 nan 8.310 nan 0.000 0.547 145 F N -0.500 119.581 119.950 0.219 0.000 2.664 145 F HA 0.772 5.300 4.527 0.002 0.000 0.329 145 F C -0.513 175.465 175.800 0.296 0.000 1.090 145 F CA -1.265 56.864 58.000 0.214 0.000 0.978 145 F CB 1.644 40.747 39.000 0.171 0.000 1.378 145 F HN 0.763 nan 8.300 nan 0.000 0.495 146 F N -0.080 120.071 119.950 0.335 0.000 2.601 146 F HA 0.794 5.322 4.527 0.002 0.000 0.309 146 F C -1.411 174.475 175.800 0.143 0.000 1.089 146 F CA -1.042 57.065 58.000 0.178 0.000 0.940 146 F CB 1.916 40.970 39.000 0.090 0.000 1.273 146 F HN 0.428 nan 8.300 nan 0.000 0.450 147 K N 3.470 123.955 120.400 0.143 0.000 2.426 147 K HA 0.777 5.098 4.320 0.002 0.000 0.251 147 K C -1.907 174.665 176.600 -0.047 0.000 0.941 147 K CA -0.789 55.431 56.287 -0.112 0.000 0.808 147 K CB 2.418 34.737 32.500 -0.302 0.000 1.265 147 K HN 0.860 nan 8.250 nan 0.000 0.432 148 I N 1.431 121.910 120.570 -0.151 0.000 2.509 148 I HA 0.278 4.449 4.170 0.002 0.000 0.293 148 I C -0.531 175.299 176.117 -0.478 0.000 1.020 148 I CA -0.744 60.400 61.300 -0.260 0.000 1.088 148 I CB 2.131 40.000 38.000 -0.218 0.000 1.267 148 I HN 0.456 nan 8.210 nan 0.000 0.430 149 S N 4.574 119.992 115.700 -0.471 0.000 2.532 149 S HA 0.713 5.184 4.470 0.002 0.000 0.301 149 S C -1.418 173.012 174.600 -0.284 0.000 1.083 149 S CA -0.331 57.695 58.200 -0.290 0.000 1.025 149 S CB 0.877 64.046 63.200 -0.052 0.000 1.056 149 S HN 0.339 nan 8.310 nan 0.000 0.494 150 Y N 2.312 122.713 120.300 0.167 0.000 2.425 150 Y HA 0.689 5.240 4.550 0.002 0.000 0.344 150 Y C -0.470 175.203 175.900 -0.378 0.000 0.969 150 Y CA -1.004 57.048 58.100 -0.079 0.000 1.052 150 Y CB 1.694 40.085 38.460 -0.114 0.000 1.215 150 Y HN 0.554 nan 8.280 nan 0.000 0.451 151 L N 3.548 124.361 121.223 -0.683 0.000 2.376 151 L HA 0.671 5.012 4.340 0.002 0.000 0.275 151 L C -0.167 176.314 176.870 -0.649 0.000 0.987 151 L CA -0.401 53.849 54.840 -0.984 0.000 0.828 151 L CB 1.628 42.493 42.059 -1.989 0.000 1.249 151 L HN 0.730 nan 8.230 nan 0.000 0.409 152 T N 4.115 118.417 114.554 -0.419 0.000 2.910 152 T HA 0.706 5.057 4.350 0.002 0.000 0.293 152 T C -0.321 174.182 174.700 -0.327 0.000 1.015 152 T CA -0.559 61.354 62.100 -0.312 0.000 1.094 152 T CB 1.084 69.835 68.868 -0.194 0.000 0.968 152 T HN 0.836 nan 8.240 nan 0.000 0.521 153 L N 0.634 121.686 121.223 -0.285 0.000 2.671 153 L HA 0.764 5.105 4.340 0.002 0.000 0.259 153 L C -1.911 174.893 176.870 -0.109 0.000 1.021 153 L CA -1.696 53.013 54.840 -0.218 0.000 0.871 153 L CB 0.741 42.544 42.059 -0.428 0.000 1.472 153 L HN 0.732 nan 8.230 nan 0.000 0.410 154 L N 2.908 124.125 121.223 -0.009 0.000 2.318 154 L HA 0.740 5.081 4.340 0.002 0.000 0.277 154 L C -2.386 174.539 176.870 0.092 0.000 1.008 154 L CA -1.340 53.515 54.840 0.026 0.000 0.846 154 L CB 1.250 43.327 42.059 0.030 0.000 1.220 154 L HN 0.510 nan 8.230 nan 0.000 0.423 155 P HA 0.241 nan 4.420 nan 0.000 0.262 155 P C -0.960 176.421 177.300 0.135 0.000 1.182 155 P CA 0.329 63.530 63.100 0.168 0.000 0.761 155 P CB 0.730 32.525 31.700 0.157 0.000 0.795 156 S N 1.205 116.996 115.700 0.152 0.000 2.615 156 S HA 0.556 5.027 4.470 0.002 0.000 0.269 156 S C 0.279 174.930 174.600 0.085 0.000 1.161 156 S CA -0.225 58.033 58.200 0.097 0.000 0.817 156 S CB 1.627 64.876 63.200 0.081 0.000 1.131 156 S HN 0.332 nan 8.310 nan 0.000 0.467 157 A N 0.071 122.922 122.820 0.052 0.000 2.278 157 A HA 0.248 4.569 4.320 0.002 0.000 0.212 157 A C 0.811 178.408 177.584 0.022 0.000 1.213 157 A CA 0.315 52.372 52.037 0.033 0.000 0.840 157 A CB -0.350 18.663 19.000 0.023 0.000 0.866 157 A HN 0.743 nan 8.150 nan 0.000 0.489 158 E N -0.083 120.132 120.200 0.025 0.000 2.481 158 E HA 0.108 4.459 4.350 0.002 0.000 0.198 158 E C -0.482 176.104 176.600 -0.023 0.000 1.027 158 E CA 0.113 56.518 56.400 0.009 0.000 0.900 158 E CB 0.484 30.195 29.700 0.019 0.000 0.993 158 E HN 0.632 nan 8.360 nan 0.000 0.482 159 E N 0.811 120.981 120.200 -0.050 0.000 2.272 159 E HA 0.324 4.676 4.350 0.002 0.000 0.269 159 E C -1.052 175.355 176.600 -0.322 0.000 0.877 159 E CA -0.617 55.649 56.400 -0.223 0.000 0.755 159 E CB 2.139 31.665 29.700 -0.289 0.000 1.192 159 E HN 0.003 nan 8.360 nan 0.000 0.422 160 S N 1.472 116.922 115.700 -0.417 0.000 2.568 160 S HA 0.709 5.180 4.470 0.002 0.000 0.293 160 S C -1.164 173.206 174.600 -0.383 0.000 1.089 160 S CA -0.670 57.421 58.200 -0.182 0.000 0.945 160 S CB 0.875 64.177 63.200 0.171 0.000 1.077 160 S HN 0.428 nan 8.310 nan 0.000 0.485 161 Y N -0.364 120.084 120.300 0.247 0.000 2.634 161 Y HA 0.732 5.284 4.550 0.002 0.000 0.340 161 Y C -0.282 175.792 175.900 0.290 0.000 1.058 161 Y CA -1.016 57.237 58.100 0.256 0.000 1.081 161 Y CB 1.656 40.278 38.460 0.269 0.000 1.295 161 Y HN 0.643 nan 8.280 nan 0.000 0.487 162 D N -0.116 120.553 120.400 0.448 0.000 2.859 162 D HA 0.237 4.879 4.640 0.002 0.000 0.223 162 D C -1.635 174.741 176.300 0.126 0.000 1.218 162 D CA -0.326 53.842 54.000 0.280 0.000 0.850 162 D CB 2.904 43.827 40.800 0.204 0.000 1.656 162 D HN 0.596 nan 8.370 nan 0.000 0.484 163 c N 2.220 120.750 118.600 -0.118 0.000 2.307 163 c HA 0.445 5.016 4.570 0.002 0.000 0.340 163 c C 0.016 173.927 174.090 -0.298 0.000 1.275 163 c CA -0.419 55.581 56.329 -0.548 0.000 1.811 163 c CB -0.300 41.772 42.510 -0.730 0.000 2.372 163 c HN 0.472 nan 8.230 nan 0.000 0.531 164 K N 5.244 125.465 120.400 -0.298 0.000 2.265 164 K HA 0.672 4.993 4.320 0.002 0.000 0.267 164 K C -1.398 175.097 176.600 -0.174 0.000 0.994 164 K CA -0.407 55.785 56.287 -0.158 0.000 0.860 164 K CB 1.190 33.640 32.500 -0.083 0.000 1.099 164 K HN 0.633 nan 8.250 nan 0.000 0.448 165 V N 4.247 124.089 119.914 -0.121 0.000 2.448 165 V HA 0.305 4.426 4.120 0.002 0.000 0.295 165 V C -0.780 175.289 176.094 -0.042 0.000 1.025 165 V CA -0.805 61.436 62.300 -0.099 0.000 0.859 165 V CB 1.623 33.387 31.823 -0.098 0.000 0.988 165 V HN 0.810 nan 8.190 nan 0.000 0.431 166 E N 3.275 123.453 120.200 -0.035 0.000 2.165 166 E HA 0.637 4.988 4.350 0.002 0.000 0.266 166 E C -1.264 175.332 176.600 -0.007 0.000 0.889 166 E CA -0.626 55.766 56.400 -0.013 0.000 0.756 166 E CB 2.171 31.854 29.700 -0.027 0.000 1.131 166 E HN 0.781 nan 8.360 nan 0.000 0.411 167 H N 1.322 120.330 119.070 -0.103 0.000 2.996 167 H HA 0.162 4.719 4.556 0.002 0.000 0.368 167 H C -0.314 174.996 175.328 -0.030 0.000 1.185 167 H CA -0.704 55.238 56.048 -0.176 0.000 1.160 167 H CB 0.714 30.405 29.762 -0.118 0.000 1.820 167 H HN 0.523 nan 8.280 nan 0.000 0.547 168 W N 2.326 123.255 121.300 -0.617 0.000 2.364 168 W HA -0.022 4.640 4.660 0.002 0.000 0.281 168 W C 1.804 178.241 176.519 -0.136 0.000 1.219 168 W CA 1.532 58.663 57.345 -0.358 0.000 1.220 168 W CB -1.025 28.175 29.460 -0.433 0.000 1.127 168 W HN 0.796 nan 8.180 nan 0.000 0.556 169 G N -0.195 108.760 108.800 0.258 0.000 2.920 169 G HA2 0.214 4.175 3.960 0.002 0.000 0.208 169 G HA3 0.214 4.175 3.960 0.002 0.000 0.208 169 G C 0.232 175.257 174.900 0.208 0.000 1.159 169 G CA -0.158 45.121 45.100 0.298 0.000 0.784 169 G HN 0.002 nan 8.290 nan 0.000 0.535 170 L N 0.923 122.256 121.223 0.183 0.000 2.333 170 L HA 0.303 4.645 4.340 0.002 0.000 0.280 170 L C 0.416 177.339 176.870 0.088 0.000 1.004 170 L CA -0.981 53.929 54.840 0.117 0.000 0.820 170 L CB 2.100 44.223 42.059 0.107 0.000 1.247 170 L HN 0.108 nan 8.230 nan 0.000 0.416 171 D N 1.506 121.945 120.400 0.064 0.000 2.078 171 D HA -0.102 4.540 4.640 0.002 0.000 0.193 171 D C 0.053 176.379 176.300 0.043 0.000 0.990 171 D CA 1.393 55.422 54.000 0.048 0.000 0.827 171 D CB 0.094 40.915 40.800 0.035 0.000 0.975 171 D HN 0.300 nan 8.370 nan 0.000 0.451 172 K N 0.106 120.529 120.400 0.038 0.000 2.267 172 K HA 0.482 4.803 4.320 0.002 0.000 0.246 172 K C -2.693 173.926 176.600 0.031 0.000 0.954 172 K CA -2.262 54.044 56.287 0.032 0.000 0.824 172 K CB 1.751 34.266 32.500 0.024 0.000 1.167 172 K HN -0.121 nan 8.250 nan 0.000 0.431 173 P HA -0.043 nan 4.420 nan 0.000 0.264 173 P C -0.829 176.477 177.300 0.010 0.000 1.183 173 P CA 0.065 63.174 63.100 0.015 0.000 0.763 173 P CB 0.437 32.142 31.700 0.009 0.000 0.807 174 L N 4.258 125.482 121.223 0.001 0.000 2.292 174 L HA 0.328 4.669 4.340 0.002 0.000 0.284 174 L C -0.714 176.146 176.870 -0.017 0.000 1.065 174 L CA -0.538 54.300 54.840 -0.003 0.000 0.806 174 L CB 0.409 42.464 42.059 -0.007 0.000 1.175 174 L HN 0.158 nan 8.230 nan 0.000 0.431 175 L N 4.747 125.970 121.223 0.001 0.000 2.341 175 L HA 0.467 4.808 4.340 0.002 0.000 0.278 175 L C -0.542 176.348 176.870 0.034 0.000 1.005 175 L CA -0.697 54.148 54.840 0.009 0.000 0.818 175 L CB 1.600 43.677 42.059 0.030 0.000 1.259 175 L HN 0.507 nan 8.230 nan 0.000 0.418 176 K N 1.764 122.184 120.400 0.033 0.000 2.394 176 K HA 0.346 4.667 4.320 0.002 0.000 0.260 176 K C -0.604 176.099 176.600 0.171 0.000 0.967 176 K CA -0.551 55.784 56.287 0.081 0.000 0.855 176 K CB 0.735 33.252 32.500 0.030 0.000 1.101 176 K HN 0.439 nan 8.250 nan 0.000 0.433 177 H N 1.869 121.012 119.070 0.121 0.000 2.562 177 H HA 0.486 5.044 4.556 0.002 0.000 0.352 177 H C -1.436 174.064 175.328 0.288 0.000 1.125 177 H CA 0.087 56.242 56.048 0.179 0.000 1.379 177 H CB 0.573 30.399 29.762 0.106 0.000 1.464 177 H HN 0.653 nan 8.280 nan 0.000 0.563 178 W N 4.899 125.813 121.300 -0.642 0.000 3.274 178 W HA 0.341 5.002 4.660 0.002 0.000 0.327 178 W C -1.722 174.563 176.519 -0.391 0.000 1.172 178 W CA -0.541 56.581 57.345 -0.372 0.000 1.217 178 W CB 1.234 30.678 29.460 -0.027 0.000 1.376 178 W HN 0.804 nan 8.180 nan 0.000 0.507 179 E N 5.771 125.407 120.200 -0.940 0.000 2.352 179 E HA 0.533 4.884 4.350 0.002 0.000 0.280 179 E C -2.670 173.292 176.600 -1.064 0.000 0.930 179 E CA -1.825 54.205 56.400 -0.617 0.000 0.765 179 E CB 2.312 31.894 29.700 -0.196 0.000 1.219 179 E HN 0.121 nan 8.360 nan 0.000 0.434 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 62.866 63.100 -0.390 0.000 0.800 180 P CB 0.000 31.711 31.700 0.018 0.000 0.726