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 1g5q_1_L DATA FIRST_RESID 1 DATA SEQUENCE MYGKLLICAT ASINVININH YIVELKQHFD EVNILFSPSS KNFINTDVLK DATA SEQUENCE LFCDNLYDEI KDPLLNNINI VENHEYILVL PASANTINKI ANGICDNLLT DATA SEQUENCE TVCLTGYQKL FIFPNMNIRM WGNPFLQKNI DLLKNNDVKV YSPDMNKSFE DATA SEQUENCE ISSGRYKNNI TMPNIENVLN FVLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.095 176.300 -0.342 0.000 1.140 1 M CA 0.000 55.156 55.300 -0.240 0.000 0.988 1 M CB 0.000 32.533 32.600 -0.111 0.000 1.302 2 Y N 0.483 120.690 120.300 -0.156 0.000 2.453 2 Y HA 0.774 5.324 4.550 -0.000 0.000 0.344 2 Y C 1.605 177.650 175.900 0.242 0.000 1.323 2 Y CA 0.293 58.407 58.100 0.023 0.000 1.526 2 Y CB 0.287 38.707 38.460 -0.066 0.000 1.603 2 Y HN 0.744 nan 8.280 nan 0.000 0.563 3 G N -0.053 109.118 108.800 0.618 0.000 2.631 3 G HA2 0.167 4.127 3.960 0.000 0.000 0.271 3 G HA3 0.167 4.127 3.960 0.000 0.000 0.271 3 G C -0.861 174.371 174.900 0.554 0.000 1.302 3 G CA -0.781 44.594 45.100 0.459 0.000 1.002 3 G HN 0.457 nan 8.290 nan 0.000 0.519 4 K N -0.687 119.915 120.400 0.337 0.000 2.448 4 K HA 0.227 4.547 4.320 0.000 0.000 0.278 4 K C -0.337 176.529 176.600 0.443 0.000 1.009 4 K CA 0.122 56.594 56.287 0.308 0.000 0.995 4 K CB 0.978 33.521 32.500 0.072 0.000 0.917 4 K HN 0.302 nan 8.250 nan 0.000 0.481 5 L N 3.977 125.427 121.223 0.378 0.000 2.365 5 L HA 0.468 4.808 4.340 0.000 0.000 0.273 5 L C -1.595 175.358 176.870 0.139 0.000 1.000 5 L CA -1.194 53.757 54.840 0.185 0.000 0.819 5 L CB 1.298 43.117 42.059 -0.400 0.000 1.284 5 L HN 0.488 nan 8.230 nan 0.000 0.418 6 L N 5.613 126.787 121.223 -0.080 0.000 2.341 6 L HA 0.588 4.928 4.340 0.000 0.000 0.278 6 L C -1.023 175.739 176.870 -0.179 0.000 1.005 6 L CA -0.076 54.592 54.840 -0.287 0.000 0.818 6 L CB 1.546 43.156 42.059 -0.749 0.000 1.259 6 L HN 0.505 nan 8.230 nan 0.000 0.418 7 I N 4.647 125.117 120.570 -0.167 0.000 2.336 7 I HA 0.277 4.447 4.170 0.000 0.000 0.292 7 I C -0.700 175.284 176.117 -0.221 0.000 0.991 7 I CA -0.392 60.795 61.300 -0.188 0.000 1.227 7 I CB 1.243 39.112 38.000 -0.219 0.000 1.366 7 I HN 0.566 nan 8.210 nan 0.000 0.466 8 C N 6.689 125.883 119.300 -0.177 0.000 2.225 8 C HA 0.631 5.091 4.460 0.000 0.000 0.323 8 C C 0.778 175.657 174.990 -0.186 0.000 1.164 8 C CA -0.594 58.322 59.018 -0.170 0.000 1.565 8 C CB -0.388 27.299 27.740 -0.088 0.000 2.124 8 C HN 0.789 nan 8.230 nan 0.000 0.461 9 A N 3.625 126.264 122.820 -0.303 0.000 2.301 9 A HA 0.751 5.071 4.320 0.000 0.000 0.298 9 A C 0.473 178.020 177.584 -0.062 0.000 1.185 9 A CA -0.119 51.781 52.037 -0.229 0.000 0.830 9 A CB 0.524 19.302 19.000 -0.369 0.000 1.112 9 A HN 0.836 nan 8.150 nan 0.000 0.508 10 T N -1.235 113.291 114.554 -0.046 0.000 2.927 10 T HA 0.644 4.994 4.350 0.000 0.000 0.286 10 T C 0.393 175.034 174.700 -0.099 0.000 1.040 10 T CA -0.068 62.018 62.100 -0.024 0.000 1.010 10 T CB 1.436 70.290 68.868 -0.023 0.000 1.177 10 T HN 1.413 nan 8.240 nan 0.000 0.546 11 A N 1.478 124.224 122.820 -0.124 0.000 3.004 11 A HA 0.465 4.785 4.320 0.000 0.000 0.252 11 A C 0.808 178.100 177.584 -0.486 0.000 1.802 11 A CA -0.339 51.489 52.037 -0.348 0.000 1.424 11 A CB -1.630 17.325 19.000 -0.075 0.000 1.005 11 A HN 0.881 nan 8.150 nan 0.000 0.631 12 S N 0.125 115.552 115.700 -0.456 0.000 2.565 12 S HA 0.388 4.858 4.470 0.000 0.000 0.290 12 S C 1.107 175.438 174.600 -0.448 0.000 1.150 12 S CA -0.584 57.429 58.200 -0.311 0.000 1.058 12 S CB 0.576 63.681 63.200 -0.158 0.000 1.032 12 S HN 0.645 nan 8.310 nan 0.000 0.510 13 I N 3.825 124.294 120.570 -0.168 0.000 2.399 13 I HA -0.127 4.043 4.170 0.000 0.000 0.254 13 I C 1.540 177.663 176.117 0.010 0.000 1.146 13 I CA 1.661 62.987 61.300 0.044 0.000 1.412 13 I CB -0.490 37.612 38.000 0.169 0.000 1.076 13 I HN 0.701 nan 8.210 nan 0.000 0.432 14 N N -0.073 118.605 118.700 -0.036 0.000 2.571 14 N HA -0.061 4.679 4.740 0.000 0.000 0.189 14 N C 1.884 177.383 175.510 -0.017 0.000 1.154 14 N CA 0.796 53.846 53.050 -0.000 0.000 0.907 14 N CB -0.003 38.483 38.487 -0.002 0.000 0.977 14 N HN 0.363 nan 8.380 nan 0.000 0.449 15 V N 2.214 122.076 119.914 -0.087 0.000 2.913 15 V HA -0.116 4.004 4.120 0.000 0.000 0.260 15 V C 2.001 178.117 176.094 0.037 0.000 1.098 15 V CA 0.783 63.057 62.300 -0.043 0.000 1.121 15 V CB -0.458 31.308 31.823 -0.095 0.000 0.714 15 V HN 0.316 nan 8.190 nan 0.000 0.487 16 I N -2.045 118.557 120.570 0.053 0.000 2.916 16 I HA -0.079 4.091 4.170 0.000 0.000 0.267 16 I C 1.336 177.476 176.117 0.039 0.000 1.263 16 I CA 1.788 63.131 61.300 0.070 0.000 1.471 16 I CB -0.647 37.416 38.000 0.106 0.000 1.089 16 I HN 0.322 nan 8.210 nan 0.000 0.468 17 N N 0.351 119.093 118.700 0.069 0.000 2.234 17 N HA 0.198 4.938 4.740 0.000 0.000 0.227 17 N C 1.255 176.836 175.510 0.118 0.000 1.151 17 N CA -0.233 52.875 53.050 0.097 0.000 0.865 17 N CB 0.568 39.199 38.487 0.241 0.000 1.066 17 N HN 0.173 nan 8.380 nan 0.000 0.515 18 I N 2.297 122.912 120.570 0.074 0.000 2.567 18 I HA -0.254 3.916 4.170 0.000 0.000 0.257 18 I C 2.028 178.165 176.117 0.032 0.000 1.184 18 I CA 1.169 62.526 61.300 0.094 0.000 1.451 18 I CB -0.271 37.768 38.000 0.065 0.000 1.089 18 I HN 0.318 nan 8.210 nan 0.000 0.441 19 N N -0.449 118.147 118.700 -0.172 0.000 2.223 19 N HA -0.271 4.469 4.740 0.000 0.000 0.185 19 N C 1.674 176.986 175.510 -0.329 0.000 1.016 19 N CA 1.559 54.365 53.050 -0.408 0.000 0.863 19 N CB -0.887 37.119 38.487 -0.802 0.000 0.983 19 N HN 0.450 nan 8.380 nan 0.000 0.429 20 H N -0.021 118.973 119.070 -0.127 0.000 2.387 20 H HA -0.066 4.490 4.556 0.000 0.000 0.299 20 H C 1.474 176.693 175.328 -0.183 0.000 1.090 20 H CA 1.233 57.180 56.048 -0.169 0.000 1.332 20 H CB -0.438 29.195 29.762 -0.216 0.000 1.386 20 H HN 0.353 nan 8.280 nan 0.000 0.516 21 Y N 0.482 120.781 120.300 -0.001 0.000 2.220 21 Y HA -0.105 4.445 4.550 0.000 0.000 0.291 21 Y C 2.802 178.679 175.900 -0.038 0.000 1.129 21 Y CA 0.623 58.693 58.100 -0.050 0.000 1.161 21 Y CB -0.404 37.985 38.460 -0.118 0.000 0.997 21 Y HN 0.039 nan 8.280 nan 0.000 0.522 22 I N -0.987 119.650 120.570 0.111 0.000 2.127 22 I HA -0.320 3.850 4.170 0.000 0.000 0.241 22 I C 2.157 178.341 176.117 0.113 0.000 1.075 22 I CA 1.286 62.638 61.300 0.086 0.000 1.334 22 I CB -0.696 37.346 38.000 0.070 0.000 1.040 22 I HN 0.024 nan 8.210 nan 0.000 0.405 23 V N 0.530 120.498 119.914 0.090 0.000 2.343 23 V HA -0.243 3.877 4.120 0.000 0.000 0.247 23 V C 2.534 178.694 176.094 0.111 0.000 1.051 23 V CA 1.755 64.129 62.300 0.122 0.000 1.036 23 V CB -0.637 31.251 31.823 0.109 0.000 0.654 23 V HN 0.400 nan 8.190 nan 0.000 0.451 24 E N 0.185 120.436 120.200 0.085 0.000 2.031 24 E HA -0.148 4.202 4.350 0.000 0.000 0.193 24 E C 2.239 178.973 176.600 0.223 0.000 0.994 24 E CA 1.208 57.671 56.400 0.106 0.000 0.800 24 E CB -0.420 29.291 29.700 0.017 0.000 0.752 24 E HN 0.509 nan 8.360 nan 0.000 0.447 25 L N 0.956 122.307 121.223 0.214 0.000 2.191 25 L HA -0.145 4.195 4.340 0.000 0.000 0.212 25 L C 2.339 179.451 176.870 0.403 0.000 1.103 25 L CA 0.932 55.974 54.840 0.337 0.000 0.769 25 L CB -0.348 41.802 42.059 0.151 0.000 0.908 25 L HN 0.003 nan 8.230 nan 0.000 0.438 26 K N -0.030 120.518 120.400 0.247 0.000 2.442 26 K HA -0.120 4.200 4.320 0.000 0.000 0.198 26 K C 1.672 178.355 176.600 0.138 0.000 1.042 26 K CA 0.671 57.079 56.287 0.201 0.000 0.958 26 K CB 0.098 32.688 32.500 0.149 0.000 0.766 26 K HN 0.385 nan 8.250 nan 0.000 0.474 27 Q N -0.735 119.126 119.800 0.101 0.000 2.425 27 Q HA -0.013 4.327 4.340 0.000 0.000 0.204 27 Q C 0.577 176.360 176.000 -0.362 0.000 0.933 27 Q CA 0.929 56.654 55.803 -0.130 0.000 0.939 27 Q CB 0.250 28.861 28.738 -0.212 0.000 1.044 27 Q HN 0.524 nan 8.270 nan 0.000 0.513 28 H N -2.246 116.851 119.070 0.045 0.000 3.457 28 H HA 0.267 4.823 4.556 -0.000 0.000 0.255 28 H C -0.653 174.457 175.328 -0.363 0.000 1.082 28 H CA -0.090 55.864 56.048 -0.158 0.000 1.189 28 H CB 0.707 30.291 29.762 -0.298 0.000 1.511 28 H HN -0.048 nan 8.280 nan 0.000 0.527 29 F N 0.623 120.698 119.950 0.208 0.000 2.520 29 F HA 0.234 4.761 4.527 0.000 0.000 0.322 29 F C 0.723 176.607 175.800 0.139 0.000 1.103 29 F CA -1.182 56.934 58.000 0.195 0.000 0.926 29 F CB 1.697 40.794 39.000 0.163 0.000 1.154 29 F HN -0.127 nan 8.300 nan 0.000 0.453 30 D N 0.818 121.386 120.400 0.282 0.000 2.170 30 D HA -0.176 4.464 4.640 0.000 0.000 0.193 30 D C 0.142 176.546 176.300 0.174 0.000 1.004 30 D CA 1.797 55.901 54.000 0.175 0.000 0.860 30 D CB 0.232 41.120 40.800 0.146 0.000 0.931 30 D HN 0.605 nan 8.370 nan 0.000 0.448 31 E N -1.187 119.150 120.200 0.227 0.000 2.356 31 E HA 0.466 4.816 4.350 0.000 0.000 0.275 31 E C -1.443 175.288 176.600 0.218 0.000 0.904 31 E CA -0.556 55.956 56.400 0.187 0.000 0.757 31 E CB 3.368 33.154 29.700 0.143 0.000 1.232 31 E HN -0.307 nan 8.360 nan 0.000 0.442 32 V N 2.927 122.942 119.914 0.169 0.000 2.447 32 V HA 0.343 4.463 4.120 0.000 0.000 0.292 32 V C -0.765 175.398 176.094 0.115 0.000 1.021 32 V CA -0.715 61.660 62.300 0.125 0.000 0.850 32 V CB 1.325 33.209 31.823 0.102 0.000 1.005 32 V HN 0.623 nan 8.190 nan 0.000 0.426 33 N N 3.799 122.582 118.700 0.139 0.000 2.432 33 N HA 0.796 5.536 4.740 0.000 0.000 0.292 33 N C -1.044 174.491 175.510 0.042 0.000 1.193 33 N CA -0.739 52.386 53.050 0.125 0.000 0.878 33 N CB 2.783 41.467 38.487 0.328 0.000 1.252 33 N HN 0.596 nan 8.380 nan 0.000 0.520 34 I N 1.031 121.609 120.570 0.014 0.000 2.828 34 I HA 0.492 4.662 4.170 0.000 0.000 0.302 34 I C -1.725 174.362 176.117 -0.050 0.000 1.101 34 I CA -0.787 60.447 61.300 -0.109 0.000 1.031 34 I CB 2.049 39.924 38.000 -0.208 0.000 1.231 34 I HN 0.365 nan 8.210 nan 0.000 0.427 35 L N 6.631 127.722 121.223 -0.221 0.000 2.470 35 L HA 0.536 4.876 4.340 0.000 0.000 0.268 35 L C -1.709 174.999 176.870 -0.270 0.000 0.964 35 L CA -0.387 54.410 54.840 -0.071 0.000 0.839 35 L CB 1.684 43.748 42.059 0.008 0.000 1.276 35 L HN 0.517 nan 8.230 nan 0.000 0.403 36 F N 1.411 121.392 119.950 0.051 0.000 2.440 36 F HA 0.471 4.998 4.527 -0.000 0.000 0.328 36 F C 0.877 176.693 175.800 0.026 0.000 1.070 36 F CA -0.369 57.647 58.000 0.026 0.000 1.011 36 F CB 2.084 41.102 39.000 0.029 0.000 1.226 36 F HN 0.479 nan 8.300 nan 0.000 0.491 37 S N 1.109 116.942 115.700 0.222 0.000 2.601 37 S HA 0.318 4.788 4.470 0.000 0.000 0.271 37 S C -2.179 172.509 174.600 0.146 0.000 1.305 37 S CA -1.107 57.173 58.200 0.133 0.000 1.022 37 S CB 1.486 64.739 63.200 0.087 0.000 0.940 37 S HN 0.347 nan 8.310 nan 0.000 0.525 38 P HA -0.071 nan 4.420 nan 0.000 0.216 38 P C 1.422 178.781 177.300 0.098 0.000 1.153 38 P CA 1.343 64.498 63.100 0.092 0.000 0.858 38 P CB -0.096 31.646 31.700 0.070 0.000 0.789 39 S N -0.464 115.302 115.700 0.109 0.000 2.423 39 S HA -0.118 4.351 4.470 0.000 0.000 0.231 39 S C 1.957 176.693 174.600 0.226 0.000 1.014 39 S CA 1.520 59.809 58.200 0.148 0.000 0.965 39 S CB -1.019 62.270 63.200 0.147 0.000 0.785 39 S HN 0.318 nan 8.310 nan 0.000 0.495 40 S N 1.840 117.642 115.700 0.170 0.000 2.474 40 S HA -0.011 4.459 4.470 0.000 0.000 0.235 40 S C 1.355 176.060 174.600 0.174 0.000 0.997 40 S CA 0.612 58.910 58.200 0.162 0.000 0.949 40 S CB -0.391 62.894 63.200 0.142 0.000 0.766 40 S HN 0.472 nan 8.310 nan 0.000 0.517 41 K N 1.431 121.886 120.400 0.092 0.000 2.442 41 K HA 0.077 4.397 4.320 0.000 0.000 0.198 41 K C 1.144 177.770 176.600 0.045 0.000 1.042 41 K CA 0.983 57.270 56.287 -0.001 0.000 0.958 41 K CB -0.349 32.141 32.500 -0.017 0.000 0.766 41 K HN 0.564 nan 8.250 nan 0.000 0.474 42 N N -0.420 118.357 118.700 0.128 0.000 2.412 42 N HA 0.011 4.751 4.740 0.000 0.000 0.184 42 N C 0.670 176.119 175.510 -0.101 0.000 1.101 42 N CA 0.316 53.363 53.050 -0.005 0.000 0.881 42 N CB 0.196 38.642 38.487 -0.067 0.000 0.969 42 N HN 0.064 nan 8.380 nan 0.000 0.459 43 F N 0.688 120.617 119.950 -0.036 0.000 2.559 43 F HA 0.356 4.883 4.527 -0.000 0.000 0.286 43 F C 0.874 176.645 175.800 -0.049 0.000 1.108 43 F CA -0.142 57.842 58.000 -0.027 0.000 1.436 43 F CB 0.382 39.378 39.000 -0.007 0.000 1.130 43 F HN -0.114 nan 8.300 nan 0.000 0.584 44 I N -3.623 117.007 120.570 0.100 0.000 3.102 44 I HA 0.434 4.604 4.170 0.000 0.000 0.310 44 I C -0.866 175.195 176.117 -0.094 0.000 1.246 44 I CA -1.233 60.059 61.300 -0.013 0.000 0.979 44 I CB 1.779 39.749 38.000 -0.049 0.000 1.267 44 I HN -0.295 nan 8.210 nan 0.000 0.451 45 N N 2.517 121.167 118.700 -0.083 0.000 2.439 45 N HA 0.115 4.855 4.740 0.000 0.000 0.243 45 N C 0.934 176.360 175.510 -0.141 0.000 1.088 45 N CA 0.322 53.319 53.050 -0.089 0.000 0.940 45 N CB 1.103 39.566 38.487 -0.039 0.000 1.180 45 N HN 0.880 nan 8.380 nan 0.000 0.505 46 T N 0.187 114.585 114.554 -0.258 0.000 2.929 46 T HA -0.143 4.207 4.350 0.000 0.000 0.271 46 T C 1.245 175.894 174.700 -0.084 0.000 1.085 46 T CA 1.019 62.897 62.100 -0.370 0.000 1.125 46 T CB -0.019 68.488 68.868 -0.602 0.000 0.874 46 T HN 0.324 nan 8.240 nan 0.000 0.494 47 D N 0.691 121.066 120.400 -0.043 0.000 2.149 47 D HA -0.077 4.563 4.640 0.000 0.000 0.198 47 D C 2.003 178.333 176.300 0.049 0.000 0.990 47 D CA 0.768 54.775 54.000 0.012 0.000 0.839 47 D CB -0.491 40.310 40.800 0.002 0.000 0.948 47 D HN 0.255 nan 8.370 nan 0.000 0.460 48 V N 0.184 120.133 119.914 0.059 0.000 2.594 48 V HA -0.163 3.957 4.120 0.000 0.000 0.253 48 V C 1.811 178.049 176.094 0.239 0.000 1.069 48 V CA 0.928 63.302 62.300 0.124 0.000 1.082 48 V CB -0.280 31.621 31.823 0.130 0.000 0.680 48 V HN 0.276 nan 8.190 nan 0.000 0.469 49 L N -0.192 121.169 121.223 0.231 0.000 2.353 49 L HA -0.118 4.222 4.340 0.000 0.000 0.220 49 L C 2.267 179.304 176.870 0.278 0.000 1.133 49 L CA 1.587 56.629 54.840 0.338 0.000 0.798 49 L CB -1.548 40.706 42.059 0.326 0.000 0.922 49 L HN 0.402 nan 8.230 nan 0.000 0.445 50 K N -0.319 120.176 120.400 0.158 0.000 2.280 50 K HA -0.092 4.228 4.320 0.000 0.000 0.202 50 K C 1.901 178.510 176.600 0.015 0.000 1.047 50 K CA 0.697 57.029 56.287 0.074 0.000 0.942 50 K CB -0.005 32.516 32.500 0.035 0.000 0.739 50 K HN 0.319 nan 8.250 nan 0.000 0.457 51 L N -0.730 120.474 121.223 -0.031 0.000 2.492 51 L HA -0.011 4.329 4.340 0.000 0.000 0.223 51 L C 1.232 177.801 176.870 -0.502 0.000 1.132 51 L CA 0.637 55.297 54.840 -0.300 0.000 0.850 51 L CB -0.018 41.758 42.059 -0.472 0.000 0.966 51 L HN 0.099 nan 8.230 nan 0.000 0.454 52 F N -0.891 119.072 119.950 0.022 0.000 2.592 52 F HA 0.094 4.621 4.527 -0.000 0.000 0.280 52 F C 1.572 177.391 175.800 0.031 0.000 1.083 52 F CA -0.837 57.178 58.000 0.025 0.000 1.365 52 F CB -0.254 38.761 39.000 0.026 0.000 1.100 52 F HN 0.049 nan 8.300 nan 0.000 0.633 53 C N 0.270 119.699 119.300 0.215 0.000 2.362 53 C HA 0.354 4.814 4.460 0.000 0.000 0.363 53 C C 1.595 176.627 174.990 0.070 0.000 1.220 53 C CA -0.856 58.241 59.018 0.132 0.000 2.379 53 C CB 1.155 28.962 27.740 0.112 0.000 2.351 53 C HN 0.424 nan 8.230 nan 0.000 0.582 54 D N 1.018 121.453 120.400 0.059 0.000 2.097 54 D HA -0.047 4.593 4.640 0.000 0.000 0.197 54 D C -0.024 176.267 176.300 -0.016 0.000 0.984 54 D CA 1.774 55.792 54.000 0.030 0.000 0.826 54 D CB 0.008 40.839 40.800 0.051 0.000 0.973 54 D HN 0.720 nan 8.370 nan 0.000 0.460 55 N N -0.528 118.141 118.700 -0.053 0.000 2.264 55 N HA 0.367 5.107 4.740 0.000 0.000 0.288 55 N C -1.571 173.784 175.510 -0.259 0.000 1.094 55 N CA -0.615 52.320 53.050 -0.192 0.000 0.817 55 N CB 2.584 40.873 38.487 -0.330 0.000 1.604 55 N HN -0.102 nan 8.380 nan 0.000 0.473 56 L N 2.276 123.354 121.223 -0.242 0.000 2.298 56 L HA 0.515 4.855 4.340 0.000 0.000 0.284 56 L C -1.662 175.094 176.870 -0.190 0.000 1.013 56 L CA -0.594 54.174 54.840 -0.121 0.000 0.824 56 L CB 0.151 42.234 42.059 0.041 0.000 1.221 56 L HN 0.540 nan 8.230 nan 0.000 0.418 57 Y N 3.603 123.957 120.300 0.091 0.000 2.404 57 Y HA 0.376 4.926 4.550 0.000 0.000 0.344 57 Y C 0.048 176.007 175.900 0.099 0.000 0.995 57 Y CA -0.280 57.868 58.100 0.080 0.000 1.201 57 Y CB 0.881 39.375 38.460 0.057 0.000 1.151 57 Y HN 0.539 nan 8.280 nan 0.000 0.517 58 D N 3.878 124.404 120.400 0.210 0.000 2.453 58 D HA 0.048 4.688 4.640 0.000 0.000 0.238 58 D C 0.751 177.130 176.300 0.132 0.000 1.088 58 D CA -0.490 53.606 54.000 0.159 0.000 0.854 58 D CB 0.874 41.741 40.800 0.111 0.000 1.076 58 D HN 0.799 nan 8.370 nan 0.000 0.533 59 E N 3.390 123.664 120.200 0.123 0.000 2.409 59 E HA -0.102 4.248 4.350 0.000 0.000 0.198 59 E C 1.131 177.773 176.600 0.070 0.000 1.024 59 E CA 0.578 57.033 56.400 0.091 0.000 0.861 59 E CB 0.200 29.947 29.700 0.078 0.000 0.788 59 E HN 0.515 nan 8.360 nan 0.000 0.521 60 I N 0.963 121.575 120.570 0.068 0.000 2.494 60 I HA -0.123 4.047 4.170 0.000 0.000 0.250 60 I C 2.702 178.848 176.117 0.047 0.000 1.112 60 I CA 0.581 61.911 61.300 0.051 0.000 1.438 60 I CB -0.136 37.891 38.000 0.045 0.000 1.111 60 I HN 0.046 nan 8.210 nan 0.000 0.431 61 K N 0.422 120.854 120.400 0.054 0.000 2.057 61 K HA -0.194 4.126 4.320 0.000 0.000 0.207 61 K C 0.133 176.763 176.600 0.050 0.000 1.049 61 K CA 1.381 57.696 56.287 0.047 0.000 0.931 61 K CB 0.170 32.700 32.500 0.050 0.000 0.714 61 K HN 0.082 nan 8.250 nan 0.000 0.440 62 D N -0.619 119.818 120.400 0.062 0.000 2.358 62 D HA 0.206 4.846 4.640 0.000 0.000 0.253 62 D C -2.350 173.987 176.300 0.062 0.000 1.288 62 D CA -2.207 51.830 54.000 0.062 0.000 0.950 62 D CB 1.807 42.652 40.800 0.074 0.000 1.197 62 D HN -0.118 nan 8.370 nan 0.000 0.550 63 P HA 0.064 nan 4.420 nan 0.000 0.230 63 P C 0.709 178.032 177.300 0.039 0.000 1.158 63 P CA 0.640 63.766 63.100 0.042 0.000 0.769 63 P CB 0.269 31.989 31.700 0.034 0.000 0.807 64 L N -1.300 119.947 121.223 0.041 0.000 3.034 64 L HA 0.179 4.519 4.340 0.000 0.000 0.245 64 L C -0.026 176.868 176.870 0.040 0.000 1.295 64 L CA -0.801 54.060 54.840 0.035 0.000 1.068 64 L CB -0.092 41.986 42.059 0.031 0.000 1.426 64 L HN -0.074 nan 8.230 nan 0.000 0.531 65 L N 1.428 122.680 121.223 0.049 0.000 2.462 65 L HA 0.071 4.411 4.340 0.000 0.000 0.272 65 L C 0.726 177.608 176.870 0.020 0.000 1.166 65 L CA 0.465 55.337 54.840 0.053 0.000 0.880 65 L CB 0.150 42.253 42.059 0.074 0.000 1.142 65 L HN 0.171 nan 8.230 nan 0.000 0.473 66 N N 3.734 122.445 118.700 0.017 0.000 2.399 66 N HA -0.041 4.699 4.740 0.000 0.000 0.259 66 N C 1.061 176.555 175.510 -0.026 0.000 1.160 66 N CA -0.018 53.033 53.050 0.003 0.000 0.946 66 N CB 0.411 38.906 38.487 0.013 0.000 1.156 66 N HN 0.623 nan 8.380 nan 0.000 0.489 67 N N 5.444 124.126 118.700 -0.030 0.000 2.289 67 N HA -0.174 4.566 4.740 0.000 0.000 0.184 67 N C 1.306 176.795 175.510 -0.035 0.000 1.016 67 N CA 0.678 53.699 53.050 -0.050 0.000 0.872 67 N CB 0.058 38.526 38.487 -0.032 0.000 0.973 67 N HN 0.429 nan 8.380 nan 0.000 0.433 68 I N 2.068 122.630 120.570 -0.014 0.000 2.252 68 I HA -0.168 4.002 4.170 0.000 0.000 0.245 68 I C 1.801 177.916 176.117 -0.003 0.000 1.102 68 I CA 0.859 62.157 61.300 -0.003 0.000 1.385 68 I CB -1.357 36.645 38.000 0.004 0.000 1.064 68 I HN 0.238 nan 8.210 nan 0.000 0.414 69 N N 0.799 119.497 118.700 -0.004 0.000 2.120 69 N HA -0.120 4.620 4.740 0.000 0.000 0.188 69 N C 2.011 177.524 175.510 0.005 0.000 1.024 69 N CA 0.903 53.956 53.050 0.006 0.000 0.852 69 N CB 0.025 38.523 38.487 0.018 0.000 1.003 69 N HN 0.255 nan 8.380 nan 0.000 0.424 70 I N 0.555 121.099 120.570 -0.042 0.000 2.179 70 I HA -0.240 3.930 4.170 0.000 0.000 0.242 70 I C 2.047 178.216 176.117 0.088 0.000 1.088 70 I CA 0.970 62.225 61.300 -0.074 0.000 1.357 70 I CB -0.272 37.529 38.000 -0.331 0.000 1.051 70 I HN 0.009 nan 8.210 nan 0.000 0.409 71 V N 0.538 120.467 119.914 0.025 0.000 2.358 71 V HA -0.252 3.868 4.120 0.000 0.000 0.246 71 V C 2.310 178.444 176.094 0.066 0.000 1.047 71 V CA 1.784 64.113 62.300 0.048 0.000 1.035 71 V CB -0.598 31.228 31.823 0.005 0.000 0.658 71 V HN 0.416 nan 8.190 nan 0.000 0.452 72 E N -0.108 120.111 120.200 0.033 0.000 2.204 72 E HA -0.190 4.160 4.350 0.000 0.000 0.194 72 E C 1.986 178.585 176.600 -0.002 0.000 0.989 72 E CA 0.797 57.204 56.400 0.011 0.000 0.824 72 E CB -0.193 29.508 29.700 0.001 0.000 0.756 72 E HN 0.629 nan 8.360 nan 0.000 0.477 73 N N -0.017 118.677 118.700 -0.010 0.000 2.515 73 N HA -0.072 4.668 4.740 0.000 0.000 0.185 73 N C -0.459 174.841 175.510 -0.350 0.000 1.109 73 N CA 0.184 53.140 53.050 -0.155 0.000 0.903 73 N CB 0.256 38.634 38.487 -0.182 0.000 0.969 73 N HN 0.124 nan 8.380 nan 0.000 0.450 74 H N -1.039 118.049 119.070 0.030 0.000 2.690 74 H HA 0.256 4.812 4.556 -0.000 0.000 0.368 74 H C -0.091 175.227 175.328 -0.018 0.000 1.150 74 H CA -0.625 55.449 56.048 0.044 0.000 1.174 74 H CB 1.840 31.640 29.762 0.064 0.000 1.684 74 H HN -0.028 nan 8.280 nan 0.000 0.538 75 E N 0.892 121.124 120.200 0.054 0.000 2.364 75 E HA 0.064 4.414 4.350 0.000 0.000 0.196 75 E C -0.650 175.677 176.600 -0.455 0.000 0.990 75 E CA 0.399 56.629 56.400 -0.283 0.000 0.886 75 E CB 0.586 29.980 29.700 -0.509 0.000 0.866 75 E HN 0.429 nan 8.360 nan 0.000 0.493 76 Y N -0.278 120.131 120.300 0.180 0.000 2.457 76 Y HA 0.489 5.039 4.550 0.000 0.000 0.343 76 Y C -0.411 175.553 175.900 0.106 0.000 0.994 76 Y CA -0.885 57.317 58.100 0.170 0.000 1.031 76 Y CB 1.489 39.938 38.460 -0.018 0.000 1.246 76 Y HN -0.200 nan 8.280 nan 0.000 0.449 77 I N 4.637 125.404 120.570 0.328 0.000 2.439 77 I HA 0.326 4.496 4.170 0.000 0.000 0.285 77 I C -1.462 174.803 176.117 0.248 0.000 1.021 77 I CA -0.697 60.695 61.300 0.153 0.000 1.091 77 I CB 1.397 39.435 38.000 0.063 0.000 1.242 77 I HN 0.335 nan 8.210 nan 0.000 0.439 78 L N 7.304 128.610 121.223 0.138 0.000 2.307 78 L HA 0.459 4.799 4.340 0.000 0.000 0.284 78 L C -0.135 176.796 176.870 0.103 0.000 1.023 78 L CA -0.642 54.322 54.840 0.206 0.000 0.810 78 L CB 1.786 43.904 42.059 0.099 0.000 1.231 78 L HN 0.225 nan 8.230 nan 0.000 0.423 79 V N 5.036 125.051 119.914 0.169 0.000 2.320 79 V HA 0.509 4.629 4.120 0.000 0.000 0.265 79 V C -0.470 175.679 176.094 0.091 0.000 1.048 79 V CA -0.401 61.943 62.300 0.074 0.000 0.865 79 V CB 1.036 32.903 31.823 0.073 0.000 1.043 79 V HN 0.536 nan 8.190 nan 0.000 0.474 80 L N 8.526 129.714 121.223 -0.059 0.000 2.580 80 L HA 0.701 5.041 4.340 0.000 0.000 0.266 80 L C -2.867 173.842 176.870 -0.268 0.000 0.955 80 L CA -1.304 53.423 54.840 -0.190 0.000 0.886 80 L CB 2.677 44.495 42.059 -0.401 0.000 1.263 80 L HN 0.316 nan 8.230 nan 0.000 0.406 81 P HA 0.460 nan 4.420 nan 0.000 0.278 81 P C -1.275 175.984 177.300 -0.068 0.000 1.238 81 P CA -0.394 62.616 63.100 -0.149 0.000 0.794 81 P CB 1.198 32.814 31.700 -0.140 0.000 0.955 82 A N 1.983 124.799 122.820 -0.007 0.000 2.249 82 A HA 0.534 4.854 4.320 0.000 0.000 0.314 82 A C 0.457 178.059 177.584 0.032 0.000 1.290 82 A CA -0.300 51.752 52.037 0.024 0.000 0.893 82 A CB -0.150 18.889 19.000 0.066 0.000 1.165 82 A HN 0.559 nan 8.150 nan 0.000 0.530 83 S N 2.086 117.797 115.700 0.020 0.000 2.614 83 S HA 0.516 4.986 4.470 0.000 0.000 0.265 83 S C 1.338 175.978 174.600 0.066 0.000 1.303 83 S CA -0.094 58.125 58.200 0.033 0.000 1.000 83 S CB 1.317 64.525 63.200 0.012 0.000 0.935 83 S HN 1.501 nan 8.310 nan 0.000 0.551 84 A N 1.823 124.693 122.820 0.083 0.000 1.883 84 A HA -0.191 4.129 4.320 0.000 0.000 0.217 84 A C 2.184 179.807 177.584 0.065 0.000 1.186 84 A CA 1.808 53.901 52.037 0.093 0.000 0.624 84 A CB -1.443 17.616 19.000 0.098 0.000 0.822 84 A HN 0.994 nan 8.150 nan 0.000 0.444 85 N N -0.811 117.921 118.700 0.055 0.000 2.036 85 N HA -0.177 4.563 4.740 0.000 0.000 0.195 85 N C 1.684 177.216 175.510 0.036 0.000 1.037 85 N CA 2.240 55.316 53.050 0.043 0.000 0.855 85 N CB -0.279 38.232 38.487 0.041 0.000 1.033 85 N HN 0.404 nan 8.380 nan 0.000 0.423 86 T N 1.509 116.084 114.554 0.035 0.000 2.788 86 T HA -0.005 4.345 4.350 0.000 0.000 0.268 86 T C 2.035 176.754 174.700 0.033 0.000 1.044 86 T CA 0.789 62.906 62.100 0.030 0.000 1.139 86 T CB -0.070 68.813 68.868 0.025 0.000 0.867 86 T HN 0.240 nan 8.240 nan 0.000 0.454 87 I N 1.466 122.063 120.570 0.044 0.000 2.163 87 I HA -0.217 3.953 4.170 0.000 0.000 0.243 87 I C 2.203 178.339 176.117 0.033 0.000 1.085 87 I CA 1.458 62.787 61.300 0.048 0.000 1.347 87 I CB -0.433 37.610 38.000 0.073 0.000 1.044 87 I HN 0.324 nan 8.210 nan 0.000 0.408 88 N N 0.351 119.070 118.700 0.032 0.000 2.244 88 N HA -0.150 4.590 4.740 0.000 0.000 0.183 88 N C 1.759 177.277 175.510 0.012 0.000 1.016 88 N CA 0.774 53.838 53.050 0.023 0.000 0.866 88 N CB 0.051 38.556 38.487 0.031 0.000 0.980 88 N HN 0.306 nan 8.380 nan 0.000 0.430 89 K N 0.790 121.198 120.400 0.014 0.000 2.057 89 K HA -0.016 4.304 4.320 0.000 0.000 0.206 89 K C 1.903 178.503 176.600 0.001 0.000 1.050 89 K CA 0.844 57.134 56.287 0.006 0.000 0.935 89 K CB -0.056 32.450 32.500 0.010 0.000 0.715 89 K HN 0.186 nan 8.250 nan 0.000 0.439 90 I N 1.131 121.706 120.570 0.008 0.000 2.179 90 I HA -0.276 3.894 4.170 0.000 0.000 0.242 90 I C 2.509 178.622 176.117 -0.007 0.000 1.088 90 I CA 1.141 62.443 61.300 0.005 0.000 1.357 90 I CB -0.440 37.571 38.000 0.017 0.000 1.051 90 I HN 0.132 nan 8.210 nan 0.000 0.409 91 A N 0.847 123.665 122.820 -0.003 0.000 1.978 91 A HA -0.222 4.098 4.320 0.000 0.000 0.220 91 A C 1.815 179.385 177.584 -0.023 0.000 1.170 91 A CA 2.176 54.206 52.037 -0.011 0.000 0.636 91 A CB -0.844 18.153 19.000 -0.004 0.000 0.810 91 A HN 0.513 nan 8.150 nan 0.000 0.448 92 N N -1.398 117.290 118.700 -0.019 0.000 2.270 92 N HA 0.334 5.074 4.740 0.000 0.000 0.198 92 N C 0.899 176.389 175.510 -0.034 0.000 1.117 92 N CA 0.726 53.761 53.050 -0.026 0.000 0.845 92 N CB 0.429 38.903 38.487 -0.021 0.000 0.980 92 N HN 0.566 nan 8.380 nan 0.000 0.486 93 G N 0.761 109.539 108.800 -0.037 0.000 2.153 93 G HA2 -0.294 3.666 3.960 0.000 0.000 0.252 93 G HA3 -0.294 3.666 3.960 0.000 0.000 0.252 93 G C 0.034 174.916 174.900 -0.029 0.000 0.994 93 G CA -0.177 44.897 45.100 -0.044 0.000 0.698 93 G HN 0.304 nan 8.290 nan 0.000 0.521 94 I N 0.892 121.450 120.570 -0.019 0.000 2.416 94 I HA 0.355 4.525 4.170 0.000 0.000 0.288 94 I C 1.066 177.180 176.117 -0.006 0.000 1.051 94 I CA -0.134 61.158 61.300 -0.013 0.000 1.375 94 I CB 0.897 38.892 38.000 -0.010 0.000 1.407 94 I HN 0.394 nan 8.210 nan 0.000 0.516 95 C N 2.069 121.367 119.300 -0.004 0.000 3.328 95 C HA 0.355 4.815 4.460 0.000 0.000 0.230 95 C C 0.341 175.334 174.990 0.004 0.000 1.232 95 C CA -0.903 58.115 59.018 0.001 0.000 1.431 95 C CB -0.874 26.866 27.740 -0.001 0.000 1.818 95 C HN 0.794 nan 8.230 nan 0.000 0.484 96 D N 0.677 121.081 120.400 0.007 0.000 2.358 96 D HA 0.145 4.785 4.640 0.000 0.000 0.224 96 D C 0.240 176.550 176.300 0.016 0.000 1.123 96 D CA 0.224 54.230 54.000 0.010 0.000 0.833 96 D CB -0.102 40.703 40.800 0.009 0.000 0.946 96 D HN 0.742 nan 8.370 nan 0.000 0.505 97 N N -1.265 117.445 118.700 0.018 0.000 2.825 97 N HA 0.153 4.893 4.740 0.000 0.000 0.253 97 N C 0.177 175.699 175.510 0.021 0.000 1.426 97 N CA -0.985 52.081 53.050 0.025 0.000 0.851 97 N CB 0.918 39.426 38.487 0.035 0.000 1.470 97 N HN -0.130 nan 8.380 nan 0.000 0.517 98 L N 0.378 121.617 121.223 0.026 0.000 2.042 98 L HA 0.084 4.424 4.340 0.000 0.000 0.210 98 L C 1.781 178.651 176.870 -0.001 0.000 1.076 98 L CA 1.517 56.365 54.840 0.014 0.000 0.749 98 L CB -0.895 41.180 42.059 0.027 0.000 0.893 98 L HN 0.762 nan 8.230 nan 0.000 0.432 99 L N -0.979 120.250 121.223 0.011 0.000 1.989 99 L HA -0.267 4.073 4.340 0.000 0.000 0.211 99 L C 2.479 179.345 176.870 -0.006 0.000 1.071 99 L CA 2.367 57.204 54.840 -0.004 0.000 0.749 99 L CB -0.668 41.396 42.059 0.008 0.000 0.890 99 L HN 0.594 nan 8.230 nan 0.000 0.431 100 T N -4.923 109.634 114.554 0.005 0.000 2.915 100 T HA -0.139 4.211 4.350 0.000 0.000 0.269 100 T C 1.673 176.375 174.700 0.004 0.000 1.071 100 T CA 1.490 63.594 62.100 0.006 0.000 1.132 100 T CB -0.805 68.069 68.868 0.010 0.000 0.878 100 T HN 0.350 nan 8.240 nan 0.000 0.479 101 T N 1.670 116.225 114.554 0.001 0.000 2.821 101 T HA 0.008 4.358 4.350 0.000 0.000 0.267 101 T C 2.101 176.800 174.700 -0.003 0.000 1.046 101 T CA 0.967 63.067 62.100 -0.000 0.000 1.139 101 T CB -0.492 68.374 68.868 -0.002 0.000 0.871 101 T HN 0.235 nan 8.240 nan 0.000 0.454 102 V N 0.860 120.763 119.914 -0.018 0.000 2.358 102 V HA -0.184 3.936 4.120 0.000 0.000 0.246 102 V C 2.750 178.842 176.094 -0.005 0.000 1.047 102 V CA 1.330 63.610 62.300 -0.032 0.000 1.035 102 V CB -0.632 31.145 31.823 -0.077 0.000 0.658 102 V HN 0.600 nan 8.190 nan 0.000 0.452 103 C N -0.504 118.798 119.300 0.004 0.000 2.435 103 C HA -0.087 4.373 4.460 0.000 0.000 0.279 103 C C 2.644 177.672 174.990 0.065 0.000 1.321 103 C CA 1.069 60.104 59.018 0.028 0.000 1.752 103 C CB -1.030 26.724 27.740 0.022 0.000 1.959 103 C HN 0.659 nan 8.230 nan 0.000 0.500 104 L N 0.774 122.027 121.223 0.049 0.000 2.072 104 L HA -0.100 4.240 4.340 0.000 0.000 0.205 104 L C 2.494 179.446 176.870 0.136 0.000 1.079 104 L CA 1.994 56.868 54.840 0.056 0.000 0.752 104 L CB -0.689 41.376 42.059 0.010 0.000 0.906 104 L HN 0.229 nan 8.230 nan 0.000 0.436 105 T N -0.609 114.006 114.554 0.101 0.000 2.821 105 T HA -0.032 4.318 4.350 0.000 0.000 0.267 105 T C 1.271 176.051 174.700 0.133 0.000 1.046 105 T CA 1.189 63.359 62.100 0.116 0.000 1.139 105 T CB -0.450 68.446 68.868 0.047 0.000 0.871 105 T HN 0.556 nan 8.240 nan 0.000 0.454 106 G N 0.725 109.574 108.800 0.081 0.000 3.820 106 G HA2 0.297 4.257 3.960 0.000 0.000 0.293 106 G HA3 0.297 4.257 3.960 0.000 0.000 0.293 106 G C 0.850 175.723 174.900 -0.045 0.000 1.152 106 G CA -0.407 44.685 45.100 -0.013 0.000 0.921 106 G HN 0.618 nan 8.290 nan 0.000 0.544 107 Y N -0.494 119.782 120.300 -0.041 0.000 2.298 107 Y HA -0.197 4.353 4.550 0.000 0.000 0.287 107 Y C 2.166 178.015 175.900 -0.085 0.000 1.164 107 Y CA 1.367 59.432 58.100 -0.058 0.000 1.229 107 Y CB -0.313 38.118 38.460 -0.048 0.000 0.977 107 Y HN 0.353 nan 8.280 nan 0.000 0.538 108 Q N 0.714 120.050 119.800 -0.773 0.000 2.369 108 Q HA -0.018 4.322 4.340 0.000 0.000 0.206 108 Q C 0.938 176.750 176.000 -0.314 0.000 0.963 108 Q CA 1.213 56.676 55.803 -0.566 0.000 0.894 108 Q CB -0.003 28.351 28.738 -0.640 0.000 0.965 108 Q HN 0.617 nan 8.270 nan 0.000 0.475 109 K N -0.207 120.056 120.400 -0.229 0.000 2.478 109 K HA 0.176 4.496 4.320 0.000 0.000 0.205 109 K C -0.755 175.795 176.600 -0.083 0.000 1.033 109 K CA -0.297 55.928 56.287 -0.103 0.000 1.091 109 K CB 0.783 33.276 32.500 -0.012 0.000 0.844 109 K HN -0.046 nan 8.250 nan 0.000 0.507 110 L N 1.339 122.427 121.223 -0.225 0.000 2.305 110 L HA 0.357 4.697 4.340 0.000 0.000 0.281 110 L C -0.996 175.636 176.870 -0.396 0.000 1.085 110 L CA -0.053 54.698 54.840 -0.148 0.000 0.813 110 L CB 0.126 42.149 42.059 -0.060 0.000 1.157 110 L HN -0.028 nan 8.230 nan 0.000 0.436 111 F N 5.680 125.691 119.950 0.101 0.000 2.499 111 F HA 0.497 5.024 4.527 0.000 0.000 0.333 111 F C -0.088 175.752 175.800 0.066 0.000 1.138 111 F CA -0.500 57.581 58.000 0.135 0.000 0.945 111 F CB 1.136 40.290 39.000 0.256 0.000 1.181 111 F HN 0.183 nan 8.300 nan 0.000 0.435 112 I N 4.038 124.643 120.570 0.060 0.000 2.354 112 I HA 0.322 4.492 4.170 0.000 0.000 0.292 112 I C -1.085 174.862 176.117 -0.283 0.000 0.989 112 I CA -0.579 60.713 61.300 -0.013 0.000 1.188 112 I CB 1.200 39.218 38.000 0.030 0.000 1.342 112 I HN 0.402 nan 8.210 nan 0.000 0.457 113 F N 7.101 127.046 119.950 -0.009 0.000 2.359 113 F HA 0.401 4.928 4.527 -0.000 0.000 0.370 113 F C -2.236 173.514 175.800 -0.083 0.000 1.077 113 F CA -2.509 55.420 58.000 -0.117 0.000 1.136 113 F CB 0.631 39.464 39.000 -0.278 0.000 1.387 113 F HN 0.197 nan 8.300 nan 0.000 0.468 114 P HA 0.011 nan 4.420 nan 0.000 0.268 114 P C -0.538 176.752 177.300 -0.018 0.000 1.204 114 P CA 0.039 63.177 63.100 0.063 0.000 0.768 114 P CB 0.591 32.366 31.700 0.126 0.000 0.842 115 N N 3.611 122.311 118.700 0.000 0.000 2.478 115 N HA 0.539 5.279 4.740 0.000 0.000 0.291 115 N C -1.248 174.265 175.510 0.006 0.000 1.090 115 N CA -0.355 52.675 53.050 -0.033 0.000 0.911 115 N CB 1.013 39.473 38.487 -0.045 0.000 1.546 115 N HN 0.449 nan 8.380 nan 0.000 0.500 116 M N 0.297 119.900 119.600 0.006 0.000 3.118 116 M HA 0.354 4.834 4.480 0.000 0.000 0.276 116 M C -1.838 174.489 176.300 0.045 0.000 1.099 116 M CA -0.872 54.458 55.300 0.051 0.000 0.802 116 M CB 0.760 33.432 32.600 0.121 0.000 1.618 116 M HN 0.101 nan 8.290 nan 0.000 0.535 117 N N 0.824 119.561 118.700 0.062 0.000 2.479 117 N HA 0.232 4.972 4.740 0.000 0.000 0.257 117 N C 0.650 176.220 175.510 0.101 0.000 1.232 117 N CA -0.133 52.949 53.050 0.055 0.000 0.920 117 N CB 0.889 39.406 38.487 0.050 0.000 1.105 117 N HN 0.681 nan 8.380 nan 0.000 0.444 118 I N 2.184 122.801 120.570 0.078 0.000 2.335 118 I HA -0.221 3.949 4.170 0.000 0.000 0.251 118 I C 2.236 178.459 176.117 0.177 0.000 1.129 118 I CA 1.482 62.862 61.300 0.134 0.000 1.402 118 I CB -0.195 37.849 38.000 0.074 0.000 1.069 118 I HN 0.589 nan 8.210 nan 0.000 0.424 119 R N -0.075 120.490 120.500 0.108 0.000 2.096 119 R HA -0.169 4.171 4.340 0.000 0.000 0.235 119 R C 2.176 178.532 176.300 0.093 0.000 1.127 119 R CA 1.885 58.035 56.100 0.083 0.000 0.968 119 R CB -0.266 30.065 30.300 0.052 0.000 0.861 119 R HN 0.344 nan 8.270 nan 0.000 0.440 120 M N -0.692 118.978 119.600 0.117 0.000 2.132 120 M HA -0.175 4.305 4.480 0.000 0.000 0.263 120 M C 2.107 178.495 176.300 0.147 0.000 1.065 120 M CA 1.460 56.830 55.300 0.116 0.000 1.122 120 M CB -0.512 32.163 32.600 0.124 0.000 1.365 120 M HN 0.372 nan 8.290 nan 0.000 0.411 121 W N 1.214 122.515 121.300 0.001 0.000 2.364 121 W HA -0.147 4.513 4.660 0.000 0.000 0.281 121 W C 1.635 178.144 176.519 -0.018 0.000 1.219 121 W CA 1.576 58.918 57.345 -0.004 0.000 1.220 121 W CB -0.243 29.215 29.460 -0.003 0.000 1.127 121 W HN 0.267 nan 8.180 nan 0.000 0.556 122 G N 0.619 109.409 108.800 -0.015 0.000 2.744 122 G HA2 -0.196 3.764 3.960 0.000 0.000 0.211 122 G HA3 -0.196 3.764 3.960 0.000 0.000 0.211 122 G C 0.644 175.432 174.900 -0.186 0.000 1.143 122 G CA -0.311 44.711 45.100 -0.130 0.000 0.788 122 G HN 0.111 nan 8.290 nan 0.000 0.534 123 N N 1.232 119.838 118.700 -0.156 0.000 2.411 123 N HA 0.029 4.769 4.740 0.000 0.000 0.261 123 N C -1.359 173.965 175.510 -0.310 0.000 1.248 123 N CA -0.998 51.948 53.050 -0.173 0.000 0.885 123 N CB 1.765 40.221 38.487 -0.051 0.000 1.062 123 N HN -0.077 nan 8.380 nan 0.000 0.471 124 P HA -0.120 nan 4.420 nan 0.000 0.215 124 P C 0.908 177.887 177.300 -0.535 0.000 1.157 124 P CA 1.587 64.330 63.100 -0.595 0.000 0.874 124 P CB -0.022 31.160 31.700 -0.863 0.000 0.790 125 F N -1.302 118.599 119.950 -0.082 0.000 2.186 125 F HA -0.108 4.419 4.527 0.000 0.000 0.299 125 F C 2.274 178.020 175.800 -0.090 0.000 1.090 125 F CA 0.357 58.313 58.000 -0.072 0.000 1.307 125 F CB -1.354 37.615 39.000 -0.050 0.000 1.019 125 F HN -0.138 nan 8.300 nan 0.000 0.489 126 L N 0.335 121.560 121.223 0.002 0.000 2.017 126 L HA -0.196 4.144 4.340 0.000 0.000 0.208 126 L C 2.399 179.166 176.870 -0.171 0.000 1.073 126 L CA 1.826 56.626 54.840 -0.067 0.000 0.745 126 L CB -0.929 41.066 42.059 -0.107 0.000 0.894 126 L HN 0.033 nan 8.230 nan 0.000 0.432 127 Q N 0.218 119.853 119.800 -0.275 0.000 2.124 127 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 127 Q C 2.246 178.139 176.000 -0.179 0.000 0.977 127 Q CA 1.657 57.274 55.803 -0.310 0.000 0.850 127 Q CB -0.329 28.197 28.738 -0.353 0.000 0.901 127 Q HN 0.614 nan 8.270 nan 0.000 0.429 128 K N 0.375 120.700 120.400 -0.124 0.000 2.097 128 K HA -0.094 4.226 4.320 0.000 0.000 0.206 128 K C 1.771 178.345 176.600 -0.043 0.000 1.049 128 K CA 1.132 57.379 56.287 -0.067 0.000 0.933 128 K CB -0.140 32.347 32.500 -0.022 0.000 0.717 128 K HN 0.332 nan 8.250 nan 0.000 0.442 129 N N 0.746 119.425 118.700 -0.035 0.000 2.216 129 N HA -0.057 4.683 4.740 0.000 0.000 0.183 129 N C 1.850 177.343 175.510 -0.028 0.000 1.017 129 N CA 0.564 53.602 53.050 -0.020 0.000 0.861 129 N CB 0.012 38.497 38.487 -0.003 0.000 0.986 129 N HN 0.080 nan 8.380 nan 0.000 0.428 130 I N 1.105 121.641 120.570 -0.057 0.000 2.315 130 I HA -0.220 3.950 4.170 0.000 0.000 0.248 130 I C 1.368 177.469 176.117 -0.026 0.000 1.117 130 I CA 1.020 62.296 61.300 -0.040 0.000 1.404 130 I CB -0.144 37.801 38.000 -0.091 0.000 1.071 130 I HN 0.122 nan 8.210 nan 0.000 0.419 131 D N 0.611 120.984 120.400 -0.044 0.000 2.117 131 D HA -0.157 4.483 4.640 0.000 0.000 0.198 131 D C 2.008 178.297 176.300 -0.018 0.000 0.982 131 D CA 0.996 54.978 54.000 -0.030 0.000 0.828 131 D CB -0.293 40.483 40.800 -0.041 0.000 0.967 131 D HN 0.156 nan 8.370 nan 0.000 0.464 132 L N 0.671 121.882 121.223 -0.020 0.000 2.042 132 L HA -0.116 4.224 4.340 0.000 0.000 0.210 132 L C 2.139 179.002 176.870 -0.011 0.000 1.076 132 L CA 1.339 56.169 54.840 -0.016 0.000 0.749 132 L CB -0.499 41.549 42.059 -0.018 0.000 0.893 132 L HN 0.005 nan 8.230 nan 0.000 0.432 133 L N -0.817 120.402 121.223 -0.006 0.000 2.017 133 L HA -0.231 4.109 4.340 0.000 0.000 0.208 133 L C 2.608 179.483 176.870 0.008 0.000 1.073 133 L CA 1.568 56.410 54.840 0.003 0.000 0.745 133 L CB -0.547 41.519 42.059 0.013 0.000 0.894 133 L HN 0.211 nan 8.230 nan 0.000 0.432 134 K N 0.105 120.512 120.400 0.012 0.000 2.057 134 K HA -0.150 4.170 4.320 0.000 0.000 0.207 134 K C 1.608 178.213 176.600 0.007 0.000 1.049 134 K CA 1.651 57.947 56.287 0.016 0.000 0.931 134 K CB -0.314 32.200 32.500 0.024 0.000 0.714 134 K HN 0.414 nan 8.250 nan 0.000 0.440 135 N N 0.759 119.459 118.700 0.002 0.000 2.571 135 N HA -0.045 4.695 4.740 0.000 0.000 0.189 135 N C 0.336 175.846 175.510 -0.000 0.000 1.154 135 N CA 0.129 53.179 53.050 -0.001 0.000 0.907 135 N CB 0.157 38.641 38.487 -0.006 0.000 0.977 135 N HN 0.161 nan 8.380 nan 0.000 0.449 136 N N 0.736 119.438 118.700 0.003 0.000 2.351 136 N HA 0.036 4.776 4.740 0.000 0.000 0.254 136 N C -0.988 174.543 175.510 0.034 0.000 1.241 136 N CA 0.123 53.179 53.050 0.011 0.000 0.883 136 N CB 0.934 39.418 38.487 -0.005 0.000 1.202 136 N HN 0.006 nan 8.380 nan 0.000 0.512 137 D N -0.126 120.282 120.400 0.014 0.000 2.870 137 D HA -0.132 4.508 4.640 0.000 0.000 0.228 137 D C -0.785 175.495 176.300 -0.033 0.000 1.147 137 D CA 0.640 54.636 54.000 -0.007 0.000 0.757 137 D CB -0.914 39.886 40.800 0.000 0.000 1.091 137 D HN 0.035 nan 8.370 nan 0.000 0.429 138 V N 0.795 120.698 119.914 -0.019 0.000 2.370 138 V HA 0.207 4.327 4.120 0.000 0.000 0.279 138 V C 0.538 176.597 176.094 -0.059 0.000 1.029 138 V CA -0.796 61.474 62.300 -0.050 0.000 0.870 138 V CB 1.762 33.587 31.823 0.003 0.000 0.984 138 V HN -0.060 nan 8.190 nan 0.000 0.451 139 K N 4.418 124.726 120.400 -0.153 0.000 2.378 139 K HA 0.318 4.638 4.320 0.000 0.000 0.288 139 K C -0.614 176.106 176.600 0.200 0.000 1.057 139 K CA -0.035 56.237 56.287 -0.025 0.000 0.971 139 K CB 1.113 33.428 32.500 -0.308 0.000 0.975 139 K HN 0.408 nan 8.250 nan 0.000 0.475 140 V N 5.028 125.097 119.914 0.258 0.000 2.350 140 V HA 0.126 4.246 4.120 0.000 0.000 0.285 140 V C -0.276 175.831 176.094 0.021 0.000 1.014 140 V CA -1.149 61.226 62.300 0.125 0.000 0.831 140 V CB 0.639 32.516 31.823 0.091 0.000 1.000 140 V HN 0.599 nan 8.190 nan 0.000 0.433 141 Y N 3.511 123.436 120.300 -0.625 0.000 2.480 141 Y HA 0.208 4.758 4.550 -0.000 0.000 0.338 141 Y C 0.966 176.626 175.900 -0.400 0.000 1.220 141 Y CA 0.413 57.894 58.100 -1.033 0.000 1.430 141 Y CB 0.993 38.560 38.460 -1.488 0.000 1.311 141 Y HN 0.617 nan 8.280 nan 0.000 0.575 142 S N 8.291 123.560 115.700 -0.718 0.000 2.416 142 S HA 0.263 4.733 4.470 0.000 0.000 0.287 142 S C -2.509 171.862 174.600 -0.381 0.000 1.139 142 S CA -1.209 56.759 58.200 -0.387 0.000 1.058 142 S CB 0.481 63.495 63.200 -0.310 0.000 0.967 142 S HN 0.500 nan 8.310 nan 0.000 0.495 143 P HA -0.001 nan 4.420 nan 0.000 0.263 143 P C -0.528 176.674 177.300 -0.163 0.000 1.175 143 P CA 0.133 63.092 63.100 -0.236 0.000 0.761 143 P CB 0.373 31.643 31.700 -0.718 0.000 0.794 144 D N 3.015 123.407 120.400 -0.013 0.000 2.264 144 D HA 0.253 4.893 4.640 0.000 0.000 0.249 144 D C 0.213 176.476 176.300 -0.061 0.000 1.070 144 D CA 0.208 54.202 54.000 -0.010 0.000 0.912 144 D CB 0.624 41.467 40.800 0.072 0.000 1.193 144 D HN 0.163 nan 8.370 nan 0.000 0.427 145 M N 2.030 121.601 119.600 -0.048 0.000 2.336 145 M HA 0.388 4.868 4.480 0.000 0.000 0.342 145 M C 0.057 176.352 176.300 -0.009 0.000 1.128 145 M CA -0.421 54.854 55.300 -0.041 0.000 1.016 145 M CB 1.423 34.000 32.600 -0.038 0.000 1.665 145 M HN 0.376 nan 8.290 nan 0.000 0.445 146 N N 0.462 119.164 118.700 0.004 0.000 3.386 146 N HA 0.162 4.902 4.740 0.000 0.000 0.305 146 N C -1.619 173.919 175.510 0.048 0.000 1.380 146 N CA -0.600 52.465 53.050 0.026 0.000 0.832 146 N CB 1.253 39.758 38.487 0.030 0.000 1.714 146 N HN 0.332 nan 8.380 nan 0.000 0.419 147 K N 1.337 121.784 120.400 0.077 0.000 2.378 147 K HA 0.204 4.524 4.320 0.000 0.000 0.288 147 K C -0.488 176.212 176.600 0.166 0.000 1.057 147 K CA 0.204 56.575 56.287 0.140 0.000 0.971 147 K CB 0.102 32.708 32.500 0.175 0.000 0.975 147 K HN 0.383 nan 8.250 nan 0.000 0.475 148 S N 3.386 119.160 115.700 0.123 0.000 2.500 148 S HA 0.403 4.873 4.470 0.000 0.000 0.301 148 S C -1.041 173.547 174.600 -0.020 0.000 1.092 148 S CA -0.811 57.430 58.200 0.068 0.000 1.030 148 S CB 0.404 63.614 63.200 0.017 0.000 1.031 148 S HN 0.411 nan 8.310 nan 0.000 0.483 149 F N 4.941 124.726 119.950 -0.275 0.000 2.468 149 F HA 0.296 4.823 4.527 -0.000 0.000 0.356 149 F C 0.506 176.150 175.800 -0.260 0.000 1.167 149 F CA -0.561 57.112 58.000 -0.545 0.000 1.135 149 F CB 0.179 38.757 39.000 -0.703 0.000 1.197 149 F HN 0.712 nan 8.300 nan 0.000 0.569 150 E N 6.740 126.530 120.200 -0.684 0.000 2.299 150 E HA 0.054 4.404 4.350 0.000 0.000 0.272 150 E C 1.269 177.439 176.600 -0.718 0.000 1.043 150 E CA -0.204 55.895 56.400 -0.502 0.000 0.895 150 E CB 0.578 30.084 29.700 -0.325 0.000 1.011 150 E HN 0.845 nan 8.360 nan 0.000 0.432 151 I N 1.607 121.949 120.570 -0.380 0.000 2.676 151 I HA -0.110 4.060 4.170 0.000 0.000 0.259 151 I C 1.554 177.564 176.117 -0.179 0.000 1.194 151 I CA 0.236 61.389 61.300 -0.245 0.000 1.473 151 I CB -0.007 37.971 38.000 -0.036 0.000 1.096 151 I HN 0.278 nan 8.210 nan 0.000 0.443 152 S N 1.172 116.772 115.700 -0.166 0.000 2.368 152 S HA -0.075 4.395 4.470 0.000 0.000 0.225 152 S C 1.035 175.566 174.600 -0.114 0.000 1.030 152 S CA 1.353 59.490 58.200 -0.106 0.000 0.999 152 S CB -0.335 62.815 63.200 -0.085 0.000 0.844 152 S HN 0.796 nan 8.310 nan 0.000 0.459 153 S N -0.024 115.566 115.700 -0.184 0.000 2.614 153 S HA 0.594 5.064 4.470 0.000 0.000 0.288 153 S C 0.021 174.456 174.600 -0.274 0.000 1.137 153 S CA -0.637 57.472 58.200 -0.151 0.000 0.992 153 S CB 1.596 64.733 63.200 -0.104 0.000 1.026 153 S HN 0.224 nan 8.310 nan 0.000 0.486 154 G N 3.470 112.187 108.800 -0.138 0.000 3.100 154 G HA2 0.256 4.216 3.960 0.000 0.000 0.246 154 G HA3 0.256 4.216 3.960 0.000 0.000 0.246 154 G C 0.044 174.975 174.900 0.053 0.000 0.898 154 G CA -0.333 44.744 45.100 -0.038 0.000 1.934 154 G HN 0.565 nan 8.290 nan 0.000 0.600 155 R N 0.094 120.468 120.500 -0.211 0.000 2.628 155 R HA 0.255 4.595 4.340 0.000 0.000 0.288 155 R C -1.448 174.820 176.300 -0.054 0.000 0.980 155 R CA -1.320 54.791 56.100 0.018 0.000 0.891 155 R CB 0.962 31.268 30.300 0.010 0.000 1.188 155 R HN 0.157 nan 8.270 nan 0.000 0.450 156 Y N 2.035 122.384 120.300 0.081 0.000 2.486 156 Y HA 0.271 4.821 4.550 0.000 0.000 0.348 156 Y C 0.896 176.810 175.900 0.024 0.000 1.000 156 Y CA 0.338 58.490 58.100 0.088 0.000 1.253 156 Y CB 0.598 39.138 38.460 0.133 0.000 1.140 156 Y HN 0.230 nan 8.280 nan 0.000 0.526 157 K N 1.437 121.888 120.400 0.085 0.000 2.307 157 K HA 0.401 4.721 4.320 0.000 0.000 0.239 157 K C -0.857 175.774 176.600 0.052 0.000 1.083 157 K CA -1.439 54.879 56.287 0.052 0.000 0.913 157 K CB 1.102 33.601 32.500 -0.003 0.000 1.322 157 K HN 0.341 nan 8.250 nan 0.000 0.514 158 N N 1.073 119.792 118.700 0.032 0.000 2.426 158 N HA 0.286 5.026 4.740 0.000 0.000 0.275 158 N C -1.079 174.435 175.510 0.007 0.000 1.019 158 N CA -0.096 52.969 53.050 0.025 0.000 0.941 158 N CB 0.592 39.092 38.487 0.022 0.000 1.123 158 N HN 0.441 nan 8.380 nan 0.000 0.486 159 N N 1.248 119.948 118.700 -0.000 0.000 3.339 159 N HA 0.351 5.091 4.740 0.000 0.000 0.275 159 N C -1.311 174.175 175.510 -0.040 0.000 1.514 159 N CA -0.509 52.530 53.050 -0.018 0.000 0.879 159 N CB 1.055 39.531 38.487 -0.019 0.000 1.557 159 N HN 0.253 nan 8.380 nan 0.000 0.524 160 I N 1.453 121.979 120.570 -0.074 0.000 2.648 160 I HA 0.060 4.230 4.170 0.000 0.000 0.284 160 I C 0.817 176.896 176.117 -0.064 0.000 1.153 160 I CA 0.435 61.662 61.300 -0.121 0.000 1.426 160 I CB 0.765 38.641 38.000 -0.207 0.000 1.381 160 I HN 0.516 nan 8.210 nan 0.000 0.571 161 T N 3.935 118.459 114.554 -0.049 0.000 2.930 161 T HA 0.530 4.880 4.350 0.000 0.000 0.290 161 T C -0.125 174.571 174.700 -0.007 0.000 1.052 161 T CA -1.197 60.897 62.100 -0.010 0.000 1.017 161 T CB 1.707 70.584 68.868 0.015 0.000 1.137 161 T HN 0.211 nan 8.240 nan 0.000 0.511 162 M N 2.725 122.333 119.600 0.013 0.000 2.243 162 M HA 0.303 4.783 4.480 0.000 0.000 0.341 162 M C -2.070 174.243 176.300 0.021 0.000 1.130 162 M CA -2.384 52.927 55.300 0.017 0.000 1.162 162 M CB -0.171 32.479 32.600 0.084 0.000 1.497 162 M HN 0.569 nan 8.290 nan 0.000 0.456 163 P HA 0.142 nan 4.420 nan 0.000 0.280 163 P C -1.034 176.258 177.300 -0.015 0.000 1.244 163 P CA -0.479 62.571 63.100 -0.084 0.000 0.784 163 P CB 0.137 31.601 31.700 -0.393 0.000 0.913 164 N N 2.569 121.256 118.700 -0.022 0.000 2.399 164 N HA 0.018 4.758 4.740 0.000 0.000 0.250 164 N C 1.271 176.734 175.510 -0.079 0.000 1.272 164 N CA -0.546 52.465 53.050 -0.063 0.000 0.928 164 N CB 0.221 38.679 38.487 -0.047 0.000 1.158 164 N HN 0.406 nan 8.380 nan 0.000 0.463 165 I N -0.625 119.868 120.570 -0.130 0.000 2.264 165 I HA -0.305 3.865 4.170 0.000 0.000 0.248 165 I C 1.185 177.252 176.117 -0.084 0.000 1.111 165 I CA 1.674 62.904 61.300 -0.116 0.000 1.382 165 I CB -0.067 37.855 38.000 -0.130 0.000 1.060 165 I HN 0.535 nan 8.210 nan 0.000 0.418 166 E N 1.137 121.305 120.200 -0.054 0.000 2.058 166 E HA -0.249 4.101 4.350 0.000 0.000 0.194 166 E C 1.855 178.465 176.600 0.017 0.000 0.997 166 E CA 2.087 58.470 56.400 -0.028 0.000 0.801 166 E CB -0.504 29.194 29.700 -0.003 0.000 0.746 166 E HN 0.630 nan 8.360 nan 0.000 0.450 167 N N -0.302 118.430 118.700 0.054 0.000 2.188 167 N HA -0.118 4.622 4.740 0.000 0.000 0.184 167 N C 1.659 177.277 175.510 0.179 0.000 1.018 167 N CA 0.917 54.065 53.050 0.163 0.000 0.858 167 N CB 0.080 38.697 38.487 0.217 0.000 0.989 167 N HN -0.056 nan 8.380 nan 0.000 0.426 168 V N 1.633 121.548 119.914 0.002 0.000 2.261 168 V HA -0.213 3.907 4.120 0.000 0.000 0.246 168 V C 2.223 178.345 176.094 0.048 0.000 1.047 168 V CA 1.462 63.723 62.300 -0.066 0.000 1.015 168 V CB -0.574 31.059 31.823 -0.317 0.000 0.642 168 V HN 0.294 nan 8.190 nan 0.000 0.446 169 L N 0.439 121.634 121.223 -0.046 0.000 2.012 169 L HA -0.235 4.105 4.340 0.000 0.000 0.210 169 L C 2.576 179.411 176.870 -0.059 0.000 1.073 169 L CA 2.151 56.927 54.840 -0.107 0.000 0.748 169 L CB -0.831 41.097 42.059 -0.218 0.000 0.891 169 L HN 0.484 nan 8.230 nan 0.000 0.431 170 N N 0.146 118.866 118.700 0.033 0.000 2.166 170 N HA -0.242 4.498 4.740 0.000 0.000 0.186 170 N C 2.012 177.617 175.510 0.157 0.000 1.019 170 N CA 1.371 54.466 53.050 0.076 0.000 0.856 170 N CB -0.027 38.528 38.487 0.114 0.000 0.993 170 N HN 0.223 nan 8.380 nan 0.000 0.426 171 F N 1.394 121.423 119.950 0.131 0.000 2.186 171 F HA -0.043 4.484 4.527 -0.000 0.000 0.299 171 F C 2.156 178.023 175.800 0.113 0.000 1.090 171 F CA 0.797 58.922 58.000 0.209 0.000 1.307 171 F CB -0.187 39.060 39.000 0.412 0.000 1.019 171 F HN -0.164 nan 8.300 nan 0.000 0.489 172 V N 0.153 120.034 119.914 -0.054 0.000 2.446 172 V HA -0.204 3.916 4.120 0.000 0.000 0.244 172 V C 2.193 178.050 176.094 -0.394 0.000 1.039 172 V CA 1.549 63.484 62.300 -0.609 0.000 1.045 172 V CB -0.416 31.010 31.823 -0.661 0.000 0.681 172 V HN 0.294 nan 8.190 nan 0.000 0.459 173 L N -0.492 120.577 121.223 -0.257 0.000 2.375 173 L HA 0.129 4.469 4.340 0.000 0.000 0.215 173 L C 0.731 177.563 176.870 -0.063 0.000 1.108 173 L CA 0.384 55.099 54.840 -0.209 0.000 0.830 173 L CB -0.263 41.568 42.059 -0.380 0.000 0.959 173 L HN 0.372 nan 8.230 nan 0.000 0.457 174 N N 0.000 118.676 118.700 -0.040 0.000 1.763 174 N HA 0.000 4.740 4.740 0.000 0.000 0.220 174 N CA 0.000 53.050 53.050 0.001 0.000 0.885 174 N CB 0.000 38.498 38.487 0.019 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667