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 3law_1_C DATA FIRST_RESID 5 DATA SEQUENCE KKVLLKVIIL GDSGVGKTSL MNQYVNKKFS NQYKATIGAD FLTKEVMVDD DATA SEQUENCE RLVTMQIWDT AGQERFQSLG VAFYRGADCC VLVFDVTAPN TFKTLDSWRD DATA SEQUENCE EFLIQASPRD PENFPFVVLG NKIDFENRQV ATKRAQAWCY SKNNIPYFET DATA SEQUENCE SAKEAINVEQ AFQTIARNAL KQETEVE 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.606 176.600 0.010 0.000 0.988 5 K CA 0.000 56.292 56.287 0.009 0.000 0.838 5 K CB 0.000 32.505 32.500 0.009 0.000 1.064 6 K N 1.095 121.501 120.400 0.011 0.000 2.106 6 K HA 0.782 5.101 4.320 -0.003 0.000 0.246 6 K C -0.743 175.867 176.600 0.016 0.000 0.987 6 K CA -1.092 55.203 56.287 0.013 0.000 0.904 6 K CB 1.426 33.934 32.500 0.013 0.000 1.071 6 K HN 0.102 nan 8.250 nan 0.000 0.453 7 V N 1.612 121.537 119.914 0.018 0.000 2.483 7 V HA 0.228 4.347 4.120 -0.003 0.000 0.297 7 V C -1.018 175.091 176.094 0.025 0.000 1.027 7 V CA -1.013 61.299 62.300 0.020 0.000 0.855 7 V CB 1.265 33.099 31.823 0.019 0.000 0.995 7 V HN 0.625 nan 8.190 nan 0.000 0.424 8 L N 6.633 127.871 121.223 0.025 0.000 2.278 8 L HA 0.547 4.885 4.340 -0.003 0.000 0.287 8 L C -0.621 176.271 176.870 0.035 0.000 1.072 8 L CA 0.479 55.336 54.840 0.029 0.000 0.819 8 L CB 0.360 42.434 42.059 0.025 0.000 1.176 8 L HN 0.566 nan 8.230 nan 0.000 0.435 9 L N 5.402 126.652 121.223 0.045 0.000 2.322 9 L HA 0.526 4.864 4.340 -0.003 0.000 0.281 9 L C -0.129 176.791 176.870 0.082 0.000 1.014 9 L CA -0.741 54.133 54.840 0.056 0.000 0.815 9 L CB 1.508 43.598 42.059 0.052 0.000 1.247 9 L HN 0.542 nan 8.230 nan 0.000 0.421 10 K N 2.765 123.223 120.400 0.097 0.000 2.227 10 K HA 0.595 4.913 4.320 -0.003 0.000 0.280 10 K C -1.358 175.338 176.600 0.161 0.000 1.041 10 K CA -0.447 55.929 56.287 0.148 0.000 0.905 10 K CB 1.391 33.957 32.500 0.110 0.000 1.068 10 K HN 0.402 nan 8.250 nan 0.000 0.470 11 V N 6.520 126.565 119.914 0.218 0.000 2.531 11 V HA 0.424 4.542 4.120 -0.003 0.000 0.301 11 V C -0.336 175.906 176.094 0.246 0.000 1.034 11 V CA -0.929 61.482 62.300 0.185 0.000 0.865 11 V CB 1.591 33.520 31.823 0.178 0.000 0.995 11 V HN 0.769 nan 8.190 nan 0.000 0.424 12 I N 5.551 126.220 120.570 0.166 0.000 2.530 12 I HA 0.597 4.765 4.170 -0.003 0.000 0.297 12 I C -1.145 175.025 176.117 0.089 0.000 1.011 12 I CA -0.888 60.515 61.300 0.172 0.000 1.107 12 I CB 1.833 39.904 38.000 0.119 0.000 1.285 12 I HN 0.562 nan 8.210 nan 0.000 0.436 13 I N 8.011 128.647 120.570 0.109 0.000 2.355 13 I HA 0.366 4.535 4.170 -0.003 0.000 0.288 13 I C -0.809 175.299 176.117 -0.015 0.000 0.999 13 I CA -0.495 60.832 61.300 0.046 0.000 1.163 13 I CB 1.537 39.586 38.000 0.081 0.000 1.316 13 I HN 0.382 nan 8.210 nan 0.000 0.454 14 L N 5.700 126.870 121.223 -0.089 0.000 2.342 14 L HA 0.978 5.316 4.340 -0.003 0.000 0.271 14 L C 0.250 176.778 176.870 -0.570 0.000 1.008 14 L CA -0.499 54.162 54.840 -0.298 0.000 0.818 14 L CB 2.105 44.099 42.059 -0.108 0.000 1.296 14 L HN 0.769 nan 8.230 nan 0.000 0.427 15 G N 0.488 108.614 108.800 -1.123 0.000 2.328 15 G HA2 0.165 4.124 3.960 -0.003 0.000 0.299 15 G HA3 0.165 4.124 3.960 -0.003 0.000 0.299 15 G C -2.015 172.502 174.900 -0.638 0.000 1.435 15 G CA -0.889 43.620 45.100 -0.986 0.000 0.865 15 G HN 0.387 nan 8.290 nan 0.000 0.601 16 D N 0.135 120.464 120.400 -0.118 0.000 2.378 16 D HA 0.386 5.024 4.640 -0.003 0.000 0.238 16 D C 1.039 177.390 176.300 0.084 0.000 1.180 16 D CA 0.420 54.530 54.000 0.184 0.000 0.895 16 D CB 1.283 42.241 40.800 0.263 0.000 1.192 16 D HN 0.408 nan 8.370 nan 0.000 0.438 17 S N -0.257 115.529 115.700 0.143 0.000 2.544 17 S HA 0.329 4.797 4.470 -0.003 0.000 0.290 17 S C 1.188 175.794 174.600 0.010 0.000 1.276 17 S CA 0.728 58.988 58.200 0.100 0.000 1.075 17 S CB -0.150 63.141 63.200 0.153 0.000 0.849 17 S HN 0.664 nan 8.310 nan 0.000 0.494 18 G N 2.266 111.028 108.800 -0.062 0.000 2.179 18 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.220 18 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.220 18 G C 0.683 175.540 174.900 -0.072 0.000 0.990 18 G CA 0.364 45.351 45.100 -0.189 0.000 0.646 18 G HN 1.607 nan 8.290 nan 0.000 0.517 19 V N -2.004 117.905 119.914 -0.008 0.000 2.951 19 V HA 0.554 4.673 4.120 -0.003 0.000 0.255 19 V C 1.858 177.972 176.094 0.034 0.000 1.088 19 V CA 1.562 63.877 62.300 0.025 0.000 1.109 19 V CB -0.100 31.743 31.823 0.033 0.000 0.724 19 V HN 2.217 nan 8.190 nan 0.000 0.471 20 G N 0.164 108.988 108.800 0.040 0.000 2.157 20 G HA2 -0.167 3.792 3.960 -0.003 0.000 0.118 20 G HA3 -0.167 3.792 3.960 -0.003 0.000 0.118 20 G C 0.476 175.419 174.900 0.072 0.000 1.032 20 G CA 0.216 45.364 45.100 0.080 0.000 0.697 20 G HN 0.416 nan 8.290 nan 0.000 0.495 21 K N -0.375 120.055 120.400 0.050 0.000 2.026 21 K HA -0.057 4.261 4.320 -0.003 0.000 0.208 21 K C 2.589 179.233 176.600 0.072 0.000 1.048 21 K CA 1.935 58.252 56.287 0.049 0.000 0.929 21 K CB -0.174 32.337 32.500 0.018 0.000 0.713 21 K HN 0.335 nan 8.250 nan 0.000 0.439 22 T N 0.763 115.355 114.554 0.063 0.000 2.701 22 T HA -0.092 4.256 4.350 -0.003 0.000 0.263 22 T C 2.063 176.789 174.700 0.042 0.000 1.040 22 T CA 1.523 63.648 62.100 0.041 0.000 1.147 22 T CB -0.220 68.659 68.868 0.018 0.000 0.865 22 T HN 0.155 nan 8.240 nan 0.000 0.426 23 S N 1.916 117.648 115.700 0.054 0.000 2.380 23 S HA -0.107 4.362 4.470 -0.003 0.000 0.229 23 S C 2.030 176.718 174.600 0.146 0.000 1.043 23 S CA 1.123 59.378 58.200 0.092 0.000 1.038 23 S CB -0.682 62.625 63.200 0.178 0.000 0.872 23 S HN 0.328 nan 8.310 nan 0.000 0.456 24 L N 0.450 121.761 121.223 0.146 0.000 2.083 24 L HA -0.067 4.271 4.340 -0.003 0.000 0.209 24 L C 2.640 179.609 176.870 0.165 0.000 1.083 24 L CA 1.208 56.154 54.840 0.177 0.000 0.752 24 L CB -0.347 41.828 42.059 0.192 0.000 0.899 24 L HN 0.367 nan 8.230 nan 0.000 0.433 25 M N -0.393 119.282 119.600 0.125 0.000 2.156 25 M HA -0.195 4.284 4.480 -0.003 0.000 0.264 25 M C 1.820 178.124 176.300 0.007 0.000 1.067 25 M CA 1.806 57.144 55.300 0.064 0.000 1.131 25 M CB -0.091 32.549 32.600 0.067 0.000 1.368 25 M HN 0.235 nan 8.290 nan 0.000 0.416 26 N N -0.115 118.592 118.700 0.013 0.000 2.216 26 N HA -0.195 4.544 4.740 -0.003 0.000 0.183 26 N C 1.576 177.087 175.510 0.001 0.000 1.017 26 N CA 1.028 54.068 53.050 -0.016 0.000 0.861 26 N CB -0.145 38.324 38.487 -0.030 0.000 0.986 26 N HN 0.260 nan 8.380 nan 0.000 0.428 27 Q N -0.055 119.781 119.800 0.060 0.000 2.030 27 Q HA -0.155 4.183 4.340 -0.003 0.000 0.204 27 Q C 1.814 177.836 176.000 0.036 0.000 0.986 27 Q CA 1.619 57.467 55.803 0.075 0.000 0.843 27 Q CB -0.692 28.120 28.738 0.124 0.000 0.904 27 Q HN 0.629 nan 8.270 nan 0.000 0.420 28 Y N -0.881 119.324 120.300 -0.158 0.000 2.200 28 Y HA -0.144 4.405 4.550 -0.003 0.000 0.290 28 Y C 1.826 177.572 175.900 -0.257 0.000 1.137 28 Y CA 1.478 59.399 58.100 -0.298 0.000 1.163 28 Y CB 0.268 38.296 38.460 -0.720 0.000 0.988 28 Y HN 0.027 nan 8.280 nan 0.000 0.518 29 V N 0.194 119.919 119.914 -0.314 0.000 2.379 29 V HA -0.162 3.956 4.120 -0.003 0.000 0.243 29 V C 1.193 177.141 176.094 -0.243 0.000 1.035 29 V CA 1.805 63.890 62.300 -0.359 0.000 1.035 29 V CB -0.318 31.368 31.823 -0.227 0.000 0.673 29 V HN 0.417 nan 8.190 nan 0.000 0.457 30 N N -0.465 118.143 118.700 -0.154 0.000 2.184 30 N HA 0.126 4.865 4.740 -0.003 0.000 0.206 30 N C 0.086 175.550 175.510 -0.077 0.000 1.151 30 N CA -0.014 52.970 53.050 -0.110 0.000 0.878 30 N CB 0.533 38.966 38.487 -0.090 0.000 1.014 30 N HN 0.417 nan 8.380 nan 0.000 0.512 31 K N 0.695 121.054 120.400 -0.069 0.000 3.035 31 K HA -0.195 4.123 4.320 -0.003 0.000 0.262 31 K C -0.726 175.876 176.600 0.002 0.000 1.024 31 K CA 0.938 57.207 56.287 -0.031 0.000 0.748 31 K CB -1.089 31.384 32.500 -0.044 0.000 1.247 31 K HN 0.267 nan 8.250 nan 0.000 0.482 32 K N 0.221 120.632 120.400 0.018 0.000 2.422 32 K HA 0.560 4.879 4.320 -0.003 0.000 0.251 32 K C -1.041 175.627 176.600 0.113 0.000 0.933 32 K CA -0.842 55.471 56.287 0.043 0.000 0.798 32 K CB 1.609 34.105 32.500 -0.006 0.000 1.238 32 K HN 0.054 nan 8.250 nan 0.000 0.428 33 F N 0.604 120.542 119.950 -0.020 0.000 2.565 33 F HA 0.485 5.011 4.527 -0.001 0.000 0.313 33 F C -0.961 174.836 175.800 -0.006 0.000 1.091 33 F CA -0.408 57.586 58.000 -0.010 0.000 0.915 33 F CB 2.197 41.190 39.000 -0.012 0.000 1.208 33 F HN 0.393 nan 8.300 nan 0.000 0.453 34 S N 4.343 119.515 115.700 -0.880 0.000 2.594 34 S HA 0.322 4.790 4.470 -0.003 0.000 0.296 34 S C 0.178 174.352 174.600 -0.711 0.000 1.124 34 S CA -0.763 57.122 58.200 -0.525 0.000 1.011 34 S CB 1.021 64.045 63.200 -0.292 0.000 1.016 34 S HN 0.809 nan 8.310 nan 0.000 0.485 35 N N 2.641 121.201 118.700 -0.233 0.000 2.188 35 N HA -0.077 4.662 4.740 -0.003 0.000 0.184 35 N C 0.371 175.866 175.510 -0.025 0.000 1.018 35 N CA 0.763 53.797 53.050 -0.026 0.000 0.858 35 N CB -0.148 38.422 38.487 0.138 0.000 0.989 35 N HN 0.798 nan 8.380 nan 0.000 0.426 36 Q N 0.862 120.637 119.800 -0.043 0.000 2.337 36 Q HA -0.009 4.330 4.340 -0.003 0.000 0.255 36 Q C -0.445 175.547 176.000 -0.015 0.000 1.205 36 Q CA -0.137 55.658 55.803 -0.013 0.000 0.902 36 Q CB -0.780 27.936 28.738 -0.036 0.000 1.433 36 Q HN 0.304 nan 8.270 nan 0.000 0.471 37 Y N 3.024 123.280 120.300 -0.074 0.000 2.712 37 Y HA 0.015 4.564 4.550 -0.001 0.000 0.333 37 Y C -0.647 175.208 175.900 -0.075 0.000 1.225 37 Y CA 0.184 58.239 58.100 -0.074 0.000 1.499 37 Y CB 0.702 39.142 38.460 -0.033 0.000 1.288 37 Y HN 0.471 nan 8.280 nan 0.000 0.575 38 K N 5.769 125.807 120.400 -0.603 0.000 2.471 38 K HA 0.588 4.906 4.320 -0.003 0.000 0.252 38 K C -0.890 175.192 176.600 -0.865 0.000 0.938 38 K CA -0.935 54.890 56.287 -0.770 0.000 0.796 38 K CB 1.875 34.148 32.500 -0.378 0.000 1.161 38 K HN 0.798 nan 8.250 nan 0.000 0.425 39 A N 1.861 124.103 122.820 -0.963 0.000 2.498 39 A HA 0.105 4.424 4.320 -0.003 0.000 0.239 39 A C 0.125 177.432 177.584 -0.461 0.000 1.068 39 A CA 0.221 51.937 52.037 -0.536 0.000 0.766 39 A CB -0.125 18.590 19.000 -0.475 0.000 1.003 39 A HN 0.627 nan 8.150 nan 0.000 0.497 40 T N 3.632 118.016 114.554 -0.283 0.000 2.840 40 T HA 0.196 4.544 4.350 -0.003 0.000 0.276 40 T C 0.565 175.064 174.700 -0.336 0.000 0.912 40 T CA 0.448 62.417 62.100 -0.218 0.000 1.116 40 T CB -0.706 68.128 68.868 -0.057 0.000 0.895 40 T HN 0.410 nan 8.240 nan 0.000 0.570 41 I N 3.475 123.834 120.570 -0.352 0.000 2.528 41 I HA 0.329 4.497 4.170 -0.003 0.000 0.276 41 I C 1.230 177.416 176.117 0.116 0.000 1.056 41 I CA 0.024 61.200 61.300 -0.206 0.000 1.858 41 I CB -1.157 36.777 38.000 -0.109 0.000 1.448 41 I HN 0.824 nan 8.210 nan 0.000 0.776 42 G N 2.418 111.328 108.800 0.183 0.000 2.885 42 G HA2 0.145 4.104 3.960 -0.003 0.000 0.685 42 G HA3 0.145 4.104 3.960 -0.003 0.000 0.685 42 G C -0.426 174.531 174.900 0.095 0.000 1.216 42 G CA -0.612 44.592 45.100 0.173 0.000 0.790 42 G HN 0.582 nan 8.290 nan 0.000 0.631 43 A N 1.394 124.281 122.820 0.113 0.000 2.488 43 A HA 0.612 4.931 4.320 -0.003 0.000 0.249 43 A C 0.368 177.953 177.584 0.003 0.000 1.083 43 A CA 1.062 53.123 52.037 0.040 0.000 0.768 43 A CB 0.726 19.670 19.000 -0.094 0.000 1.017 43 A HN 1.018 nan 8.150 nan 0.000 0.496 44 D N 0.158 120.513 120.400 -0.076 0.000 2.579 44 D HA 0.682 5.321 4.640 -0.003 0.000 0.257 44 D C -1.176 174.895 176.300 -0.382 0.000 1.176 44 D CA -0.250 53.592 54.000 -0.263 0.000 0.914 44 D CB 1.510 42.148 40.800 -0.270 0.000 1.431 44 D HN 0.386 nan 8.370 nan 0.000 0.454 45 F N -0.139 119.365 119.950 -0.745 0.000 2.561 45 F HA 0.737 5.264 4.527 -0.001 0.000 0.321 45 F C -1.536 174.008 175.800 -0.427 0.000 1.065 45 F CA -0.940 56.610 58.000 -0.751 0.000 0.934 45 F CB 1.014 39.135 39.000 -1.465 0.000 1.215 45 F HN 0.123 nan 8.300 nan 0.000 0.471 46 L N 1.983 123.158 121.223 -0.080 0.000 2.342 46 L HA 0.645 4.983 4.340 -0.003 0.000 0.271 46 L C -0.434 176.493 176.870 0.095 0.000 1.008 46 L CA -0.923 53.876 54.840 -0.069 0.000 0.818 46 L CB 2.735 44.737 42.059 -0.095 0.000 1.296 46 L HN 0.942 nan 8.230 nan 0.000 0.427 47 T N -0.666 113.923 114.554 0.059 0.000 2.824 47 T HA 0.585 4.934 4.350 -0.003 0.000 0.280 47 T C -0.548 174.135 174.700 -0.029 0.000 0.995 47 T CA -0.887 61.251 62.100 0.064 0.000 1.009 47 T CB 2.306 71.237 68.868 0.104 0.000 0.955 47 T HN 0.307 nan 8.240 nan 0.000 0.452 48 K N 1.396 121.776 120.400 -0.034 0.000 2.378 48 K HA 0.417 4.736 4.320 -0.003 0.000 0.252 48 K C -0.864 175.704 176.600 -0.052 0.000 0.931 48 K CA -0.481 55.739 56.287 -0.111 0.000 0.794 48 K CB 1.674 34.043 32.500 -0.219 0.000 1.181 48 K HN 0.709 nan 8.250 nan 0.000 0.425 49 E N 2.092 122.250 120.200 -0.071 0.000 2.174 49 E HA 0.418 4.766 4.350 -0.003 0.000 0.282 49 E C -1.344 175.235 176.600 -0.035 0.000 0.992 49 E CA -0.830 55.549 56.400 -0.036 0.000 0.803 49 E CB 1.989 31.668 29.700 -0.035 0.000 1.090 49 E HN 0.307 nan 8.360 nan 0.000 0.396 50 V N 4.034 123.949 119.914 0.002 0.000 2.971 50 V HA 0.394 4.513 4.120 -0.003 0.000 0.309 50 V C -1.489 174.621 176.094 0.027 0.000 1.130 50 V CA -0.838 61.475 62.300 0.022 0.000 0.964 50 V CB 2.136 34.005 31.823 0.078 0.000 1.029 50 V HN 0.649 nan 8.190 nan 0.000 0.427 51 M N 6.526 126.142 119.600 0.026 0.000 2.063 51 M HA 0.618 5.096 4.480 -0.003 0.000 0.348 51 M C -1.188 175.131 176.300 0.032 0.000 1.180 51 M CA -0.132 55.182 55.300 0.023 0.000 1.059 51 M CB 0.888 33.497 32.600 0.015 0.000 1.544 51 M HN 0.442 nan 8.290 nan 0.000 0.447 52 V N 4.036 123.968 119.914 0.031 0.000 2.444 52 V HA 0.405 4.523 4.120 -0.003 0.000 0.294 52 V C -0.526 175.581 176.094 0.022 0.000 1.022 52 V CA -1.153 61.165 62.300 0.029 0.000 0.850 52 V CB 1.511 33.352 31.823 0.031 0.000 0.992 52 V HN 0.857 nan 8.190 nan 0.000 0.426 53 D N 3.935 124.347 120.400 0.020 0.000 2.980 53 D HA -0.197 4.442 4.640 -0.003 0.000 0.218 53 D C 0.597 176.906 176.300 0.014 0.000 1.225 53 D CA 1.359 55.369 54.000 0.016 0.000 0.804 53 D CB -0.660 40.148 40.800 0.015 0.000 0.906 53 D HN 0.962 nan 8.370 nan 0.000 0.396 54 D N -1.516 118.892 120.400 0.014 0.000 3.028 54 D HA -0.265 4.374 4.640 -0.003 0.000 0.211 54 D C 0.313 176.620 176.300 0.011 0.000 1.136 54 D CA 1.232 55.238 54.000 0.011 0.000 0.987 54 D CB -0.769 40.037 40.800 0.010 0.000 1.128 54 D HN 0.542 nan 8.370 nan 0.000 0.406 55 R N -0.168 120.340 120.500 0.013 0.000 2.343 55 R HA 0.566 4.904 4.340 -0.003 0.000 0.320 55 R C -0.075 176.234 176.300 0.015 0.000 0.956 55 R CA -0.731 55.377 56.100 0.013 0.000 0.836 55 R CB 1.321 31.629 30.300 0.013 0.000 1.151 55 R HN -0.046 nan 8.270 nan 0.000 0.450 56 L N 3.159 124.390 121.223 0.013 0.000 2.410 56 L HA 0.234 4.572 4.340 -0.003 0.000 0.273 56 L C -0.417 176.463 176.870 0.017 0.000 1.152 56 L CA 0.122 54.970 54.840 0.013 0.000 0.855 56 L CB 0.815 42.880 42.059 0.009 0.000 1.129 56 L HN 0.301 nan 8.230 nan 0.000 0.463 57 V N 2.099 122.026 119.914 0.021 0.000 2.638 57 V HA 0.333 4.451 4.120 -0.003 0.000 0.306 57 V C -0.208 175.904 176.094 0.031 0.000 1.052 57 V CA -0.629 61.688 62.300 0.029 0.000 0.885 57 V CB 2.315 34.162 31.823 0.039 0.000 0.999 57 V HN 0.707 nan 8.190 nan 0.000 0.424 58 T N 6.108 120.681 114.554 0.032 0.000 2.832 58 T HA 0.426 4.775 4.350 -0.003 0.000 0.313 58 T C -0.020 174.709 174.700 0.049 0.000 1.035 58 T CA -0.152 61.968 62.100 0.033 0.000 0.950 58 T CB 0.186 69.070 68.868 0.026 0.000 0.984 58 T HN 0.417 nan 8.240 nan 0.000 0.486 59 M N 3.272 122.911 119.600 0.065 0.000 2.146 59 M HA 0.209 4.688 4.480 -0.003 0.000 0.352 59 M C 0.308 176.663 176.300 0.092 0.000 1.343 59 M CA -0.173 55.186 55.300 0.099 0.000 1.115 59 M CB 0.994 33.688 32.600 0.156 0.000 1.657 59 M HN 0.529 nan 8.290 nan 0.000 0.471 60 Q N 4.517 124.371 119.800 0.089 0.000 2.398 60 Q HA 0.457 4.796 4.340 -0.003 0.000 0.251 60 Q C -1.437 174.662 176.000 0.164 0.000 0.999 60 Q CA -0.410 55.422 55.803 0.050 0.000 0.874 60 Q CB 0.733 29.412 28.738 -0.098 0.000 1.215 60 Q HN 0.640 nan 8.270 nan 0.000 0.470 61 I N 3.999 124.668 120.570 0.165 0.000 2.312 61 I HA 0.251 4.419 4.170 -0.003 0.000 0.290 61 I C -0.877 175.359 176.117 0.198 0.000 1.008 61 I CA -0.463 60.974 61.300 0.229 0.000 1.226 61 I CB 0.588 38.710 38.000 0.204 0.000 1.371 61 I HN 0.519 nan 8.210 nan 0.000 0.468 62 W N 5.225 126.596 121.300 0.118 0.000 2.322 62 W HA 0.303 4.961 4.660 -0.002 0.000 0.307 62 W C 0.262 176.802 176.519 0.034 0.000 1.220 62 W CA -0.196 57.194 57.345 0.074 0.000 1.210 62 W CB 0.477 29.934 29.460 -0.006 0.000 1.223 62 W HN 0.340 nan 8.180 nan 0.000 0.511 63 D N 1.872 122.365 120.400 0.155 0.000 2.210 63 D HA 0.431 5.070 4.640 -0.003 0.000 0.249 63 D C 0.159 176.515 176.300 0.094 0.000 1.078 63 D CA 0.028 54.087 54.000 0.097 0.000 0.875 63 D CB 1.130 41.947 40.800 0.029 0.000 1.175 63 D HN 0.324 nan 8.370 nan 0.000 0.440 64 T N -0.356 114.261 114.554 0.105 0.000 2.807 64 T HA 0.819 5.167 4.350 -0.003 0.000 0.277 64 T C -0.670 174.113 174.700 0.138 0.000 1.006 64 T CA -1.058 61.134 62.100 0.152 0.000 1.006 64 T CB 1.345 70.353 68.868 0.235 0.000 1.274 64 T HN 0.343 nan 8.240 nan 0.000 0.569 65 A N 0.039 122.986 122.820 0.211 0.000 2.285 65 A HA 0.729 5.047 4.320 -0.003 0.000 0.310 65 A C 1.258 179.003 177.584 0.268 0.000 1.266 65 A CA -0.308 51.858 52.037 0.216 0.000 0.832 65 A CB 0.592 19.760 19.000 0.280 0.000 1.163 65 A HN 1.158 nan 8.150 nan 0.000 0.499 66 G N 1.284 110.211 108.800 0.212 0.000 2.459 66 G HA2 -0.129 3.830 3.960 -0.003 0.000 0.217 66 G HA3 -0.129 3.830 3.960 -0.003 0.000 0.217 66 G C 0.765 175.870 174.900 0.340 0.000 1.183 66 G CA 0.661 45.922 45.100 0.269 0.000 0.776 66 G HN 0.782 nan 8.290 nan 0.000 0.552 67 Q N -0.095 119.885 119.800 0.301 0.000 2.333 67 Q HA 0.128 4.466 4.340 -0.003 0.000 0.299 67 Q C 1.262 177.436 176.000 0.290 0.000 1.067 67 Q CA 0.167 56.148 55.803 0.297 0.000 0.943 67 Q CB 0.943 29.892 28.738 0.352 0.000 1.233 67 Q HN 0.567 nan 8.270 nan 0.000 0.401 68 E N 2.064 122.392 120.200 0.214 0.000 2.150 68 E HA -0.212 4.137 4.350 -0.003 0.000 0.193 68 E C 1.470 178.143 176.600 0.122 0.000 0.985 68 E CA 1.021 57.517 56.400 0.161 0.000 0.814 68 E CB 0.182 29.944 29.700 0.103 0.000 0.752 68 E HN 0.534 nan 8.360 nan 0.000 0.466 69 R N -1.110 119.459 120.500 0.115 0.000 2.357 69 R HA -0.055 4.284 4.340 -0.003 0.000 0.202 69 R C 0.525 176.681 176.300 -0.240 0.000 1.047 69 R CA 1.065 57.147 56.100 -0.032 0.000 1.034 69 R CB -0.116 30.179 30.300 -0.009 0.000 0.875 69 R HN 0.150 nan 8.270 nan 0.000 0.473 70 F N 0.376 120.396 119.950 0.116 0.000 2.915 70 F HA 0.166 4.691 4.527 -0.004 0.000 0.347 70 F C -0.040 175.853 175.800 0.155 0.000 1.104 70 F CA -0.828 57.244 58.000 0.120 0.000 1.126 70 F CB 0.796 39.863 39.000 0.113 0.000 1.145 70 F HN 0.053 nan 8.300 nan 0.000 0.541 71 Q N 0.520 120.495 119.800 0.292 0.000 2.274 71 Q HA 0.632 4.971 4.340 -0.003 0.000 0.260 71 Q C -0.811 175.301 176.000 0.186 0.000 0.974 71 Q CA -0.401 55.570 55.803 0.280 0.000 0.876 71 Q CB 2.369 31.301 28.738 0.323 0.000 1.297 71 Q HN -0.022 nan 8.270 nan 0.000 0.446 72 S N 1.535 117.348 115.700 0.189 0.000 2.704 72 S HA 0.402 4.871 4.470 -0.003 0.000 0.305 72 S C -0.080 174.569 174.600 0.081 0.000 1.107 72 S CA -0.825 57.447 58.200 0.120 0.000 0.993 72 S CB 0.884 64.160 63.200 0.127 0.000 1.110 72 S HN 0.622 nan 8.310 nan 0.000 0.534 73 L N 3.117 124.365 121.223 0.042 0.000 2.574 73 L HA 0.285 4.624 4.340 -0.003 0.000 0.281 73 L C 0.684 177.563 176.870 0.016 0.000 1.212 73 L CA 0.571 55.416 54.840 0.008 0.000 1.082 73 L CB -1.216 40.843 42.059 -0.001 0.000 1.362 73 L HN 0.885 nan 8.230 nan 0.000 0.451 74 G N 2.242 111.045 108.800 0.006 0.000 1.853 74 G HA2 0.266 4.225 3.960 -0.003 0.000 0.225 74 G HA3 0.266 4.225 3.960 -0.003 0.000 0.225 74 G C -0.467 174.437 174.900 0.006 0.000 1.960 74 G CA -0.080 45.032 45.100 0.022 0.000 0.909 74 G HN 0.265 nan 8.290 nan 0.000 0.599 75 V N -0.234 119.573 119.914 -0.178 0.000 3.047 75 V HA 0.669 4.787 4.120 -0.003 0.000 0.374 75 V C 1.515 177.319 176.094 -0.482 0.000 1.399 75 V CA 1.085 63.090 62.300 -0.491 0.000 1.251 75 V CB 0.088 31.391 31.823 -0.868 0.000 1.228 75 V HN 1.480 nan 8.190 nan 0.000 0.589 76 A N 1.860 124.551 122.820 -0.215 0.000 1.948 76 A HA -0.140 4.178 4.320 -0.003 0.000 0.220 76 A C 1.796 179.286 177.584 -0.157 0.000 1.177 76 A CA 2.381 54.336 52.037 -0.137 0.000 0.636 76 A CB -0.793 18.196 19.000 -0.019 0.000 0.815 76 A HN 1.201 nan 8.150 nan 0.000 0.449 77 F N -2.001 117.872 119.950 -0.130 0.000 2.202 77 F HA -0.206 4.320 4.527 -0.002 0.000 0.301 77 F C 1.932 177.521 175.800 -0.352 0.000 1.082 77 F CA 1.158 58.901 58.000 -0.429 0.000 1.313 77 F CB -1.191 37.276 39.000 -0.887 0.000 1.024 77 F HN 0.190 nan 8.300 nan 0.000 0.495 78 Y N 1.791 121.620 120.300 -0.785 0.000 2.181 78 Y HA -0.179 4.369 4.550 -0.003 0.000 0.284 78 Y C 1.548 177.250 175.900 -0.330 0.000 1.179 78 Y CA 1.214 59.013 58.100 -0.503 0.000 1.179 78 Y CB -0.553 37.550 38.460 -0.595 0.000 0.973 78 Y HN 0.009 nan 8.280 nan 0.000 0.519 79 R N -0.295 120.119 120.500 -0.144 0.000 2.641 79 R HA 0.285 4.623 4.340 -0.003 0.000 0.269 79 R C 1.481 177.737 176.300 -0.073 0.000 1.074 79 R CA 0.696 56.719 56.100 -0.129 0.000 1.133 79 R CB 0.065 30.291 30.300 -0.124 0.000 1.029 79 R HN 0.458 nan 8.270 nan 0.000 0.488 80 G N 0.246 109.030 108.800 -0.026 0.000 2.284 80 G HA2 -0.354 3.605 3.960 -0.003 0.000 0.247 80 G HA3 -0.354 3.605 3.960 -0.003 0.000 0.247 80 G C 0.356 175.302 174.900 0.077 0.000 1.012 80 G CA 0.131 45.243 45.100 0.020 0.000 0.618 80 G HN 0.931 nan 8.290 nan 0.000 0.521 81 A N 0.578 123.457 122.820 0.098 0.000 2.546 81 A HA 0.459 4.777 4.320 -0.003 0.000 0.243 81 A C 1.119 178.920 177.584 0.361 0.000 1.063 81 A CA 1.200 53.367 52.037 0.216 0.000 0.757 81 A CB 0.159 19.352 19.000 0.323 0.000 0.991 81 A HN 0.367 nan 8.150 nan 0.000 0.503 82 D N 0.448 120.994 120.400 0.243 0.000 2.338 82 D HA 0.109 4.747 4.640 -0.003 0.000 0.208 82 D C 0.107 176.330 176.300 -0.129 0.000 0.997 82 D CA 0.719 54.789 54.000 0.117 0.000 0.880 82 D CB 0.506 41.321 40.800 0.026 0.000 0.980 82 D HN 0.493 nan 8.370 nan 0.000 0.509 83 C N 0.293 119.588 119.300 -0.009 0.000 2.994 83 C HA 0.555 5.013 4.460 -0.003 0.000 0.305 83 C C -1.226 173.689 174.990 -0.124 0.000 1.251 83 C CA -0.784 58.105 59.018 -0.214 0.000 1.478 83 C CB 1.355 28.977 27.740 -0.197 0.000 1.922 83 C HN 0.349 nan 8.230 nan 0.000 0.472 84 C N 5.454 124.556 119.300 -0.329 0.000 2.316 84 C HA 0.721 5.180 4.460 -0.003 0.000 0.324 84 C C -0.469 174.422 174.990 -0.166 0.000 1.226 84 C CA -0.285 58.473 59.018 -0.433 0.000 1.450 84 C CB -0.474 26.557 27.740 -1.181 0.000 2.123 84 C HN 0.742 nan 8.230 nan 0.000 0.454 85 V N 7.745 127.607 119.914 -0.087 0.000 2.461 85 V HA 0.377 4.495 4.120 -0.003 0.000 0.275 85 V C 0.053 176.158 176.094 0.019 0.000 1.047 85 V CA -0.117 62.154 62.300 -0.048 0.000 0.955 85 V CB 1.026 32.778 31.823 -0.118 0.000 0.988 85 V HN 0.713 nan 8.190 nan 0.000 0.471 86 L N 5.837 127.116 121.223 0.092 0.000 2.319 86 L HA 0.651 4.990 4.340 -0.003 0.000 0.281 86 L C -0.619 176.309 176.870 0.097 0.000 1.005 86 L CA -0.553 54.351 54.840 0.106 0.000 0.828 86 L CB 1.809 44.007 42.059 0.230 0.000 1.227 86 L HN 0.406 nan 8.230 nan 0.000 0.415 87 V N 3.204 123.126 119.914 0.014 0.000 2.628 87 V HA 0.592 4.711 4.120 -0.003 0.000 0.306 87 V C -0.539 175.619 176.094 0.107 0.000 1.045 87 V CA -0.704 61.607 62.300 0.017 0.000 0.905 87 V CB 1.685 33.482 31.823 -0.043 0.000 0.997 87 V HN 0.572 nan 8.190 nan 0.000 0.436 88 F N 0.321 120.296 119.950 0.041 0.000 2.601 88 F HA 0.683 5.209 4.527 -0.003 0.000 0.309 88 F C -0.718 175.143 175.800 0.101 0.000 1.089 88 F CA -1.129 56.910 58.000 0.064 0.000 0.940 88 F CB 1.394 40.444 39.000 0.085 0.000 1.273 88 F HN 0.450 nan 8.300 nan 0.000 0.450 89 D N 2.252 122.771 120.400 0.200 0.000 2.425 89 D HA 0.101 4.740 4.640 -0.003 0.000 0.247 89 D C 1.279 177.745 176.300 0.277 0.000 1.147 89 D CA 0.133 54.217 54.000 0.140 0.000 0.879 89 D CB 1.960 42.841 40.800 0.135 0.000 1.179 89 D HN 0.658 nan 8.370 nan 0.000 0.456 90 V N 1.739 121.751 119.914 0.163 0.000 3.380 90 V HA -0.034 4.084 4.120 -0.003 0.000 0.268 90 V C 1.448 177.656 176.094 0.191 0.000 1.168 90 V CA 1.569 64.028 62.300 0.264 0.000 1.156 90 V CB -0.922 31.010 31.823 0.182 0.000 0.785 90 V HN 0.673 nan 8.190 nan 0.000 0.487 91 T N -2.328 112.308 114.554 0.137 0.000 3.176 91 T HA 0.689 5.037 4.350 -0.003 0.000 0.263 91 T C 0.376 175.103 174.700 0.044 0.000 1.021 91 T CA 0.398 62.535 62.100 0.060 0.000 0.905 91 T CB 0.090 68.947 68.868 -0.018 0.000 1.057 91 T HN 1.073 nan 8.240 nan 0.000 0.558 92 A N 1.966 124.844 122.820 0.097 0.000 2.651 92 A HA 0.686 5.005 4.320 -0.003 0.000 0.290 92 A C -2.409 175.235 177.584 0.099 0.000 1.185 92 A CA -1.341 50.743 52.037 0.080 0.000 0.746 92 A CB 1.398 20.447 19.000 0.081 0.000 1.213 92 A HN 0.112 nan 8.150 nan 0.000 0.429 93 P HA -0.107 nan 4.420 nan 0.000 0.220 93 P C 1.110 178.434 177.300 0.040 0.000 1.148 93 P CA 1.060 64.161 63.100 0.002 0.000 0.803 93 P CB 0.292 31.962 31.700 -0.050 0.000 0.782 94 N N -0.803 117.928 118.700 0.052 0.000 2.166 94 N HA -0.117 4.621 4.740 -0.003 0.000 0.186 94 N C 1.680 177.248 175.510 0.096 0.000 1.019 94 N CA 2.047 55.134 53.050 0.062 0.000 0.856 94 N CB -1.315 37.204 38.487 0.054 0.000 0.993 94 N HN 0.297 nan 8.380 nan 0.000 0.426 95 T N -2.048 112.588 114.554 0.136 0.000 2.915 95 T HA -0.081 4.267 4.350 -0.003 0.000 0.269 95 T C 1.802 176.594 174.700 0.154 0.000 1.071 95 T CA 0.418 62.629 62.100 0.186 0.000 1.132 95 T CB -0.519 68.484 68.868 0.226 0.000 0.878 95 T HN 0.165 nan 8.240 nan 0.000 0.479 96 F N 2.232 122.088 119.950 -0.157 0.000 2.163 96 F HA 0.261 4.786 4.527 -0.003 0.000 0.297 96 F C 2.188 177.705 175.800 -0.470 0.000 1.094 96 F CA 0.758 58.401 58.000 -0.595 0.000 1.290 96 F CB -0.258 38.191 39.000 -0.919 0.000 1.017 96 F HN -0.037 nan 8.300 nan 0.000 0.483 97 K N -0.308 120.129 120.400 0.063 0.000 2.286 97 K HA -0.160 4.158 4.320 -0.003 0.000 0.203 97 K C 1.726 178.247 176.600 -0.133 0.000 1.045 97 K CA 1.814 58.082 56.287 -0.031 0.000 0.935 97 K CB -0.464 32.051 32.500 0.025 0.000 0.737 97 K HN 0.472 nan 8.250 nan 0.000 0.460 98 T N -0.851 113.662 114.554 -0.068 0.000 3.067 98 T HA 0.085 4.434 4.350 -0.003 0.000 0.257 98 T C 1.813 176.545 174.700 0.053 0.000 1.105 98 T CA 0.076 62.185 62.100 0.015 0.000 1.104 98 T CB -0.125 68.878 68.868 0.225 0.000 0.925 98 T HN 0.044 nan 8.240 nan 0.000 0.498 99 L N 1.401 122.550 121.223 -0.123 0.000 2.021 99 L HA -0.189 4.150 4.340 -0.003 0.000 0.215 99 L C 2.835 179.761 176.870 0.094 0.000 1.074 99 L CA 1.840 56.638 54.840 -0.069 0.000 0.760 99 L CB -0.748 40.873 42.059 -0.730 0.000 0.889 99 L HN 0.259 nan 8.230 nan 0.000 0.433 100 D N -0.239 120.179 120.400 0.030 0.000 2.133 100 D HA -0.183 4.455 4.640 -0.003 0.000 0.192 100 D C 2.237 178.574 176.300 0.062 0.000 1.001 100 D CA 1.897 56.004 54.000 0.179 0.000 0.844 100 D CB 0.147 41.047 40.800 0.166 0.000 0.944 100 D HN 0.284 nan 8.370 nan 0.000 0.447 101 S N -0.093 115.577 115.700 -0.050 0.000 2.365 101 S HA -0.206 4.262 4.470 -0.003 0.000 0.225 101 S C 1.780 176.274 174.600 -0.177 0.000 1.039 101 S CA 1.311 59.398 58.200 -0.188 0.000 1.033 101 S CB -0.631 62.342 63.200 -0.379 0.000 0.887 101 S HN 0.452 nan 8.310 nan 0.000 0.447 102 W N 1.587 122.942 121.300 0.090 0.000 2.354 102 W HA 0.025 4.683 4.660 -0.003 0.000 0.315 102 W C 2.764 179.411 176.519 0.214 0.000 1.206 102 W CA 0.706 58.149 57.345 0.163 0.000 1.290 102 W CB -0.424 29.128 29.460 0.153 0.000 1.152 102 W HN 0.158 nan 8.180 nan 0.000 0.489 103 R N 0.781 121.479 120.500 0.330 0.000 2.097 103 R HA -0.210 4.128 4.340 -0.003 0.000 0.236 103 R C 1.726 178.132 176.300 0.178 0.000 1.135 103 R CA 2.374 58.538 56.100 0.106 0.000 0.934 103 R CB -0.748 29.430 30.300 -0.204 0.000 0.846 103 R HN 0.077 nan 8.270 nan 0.000 0.431 104 D N 0.005 120.466 120.400 0.102 0.000 2.133 104 D HA -0.203 4.435 4.640 -0.003 0.000 0.195 104 D C 1.795 178.163 176.300 0.113 0.000 0.997 104 D CA 1.482 55.528 54.000 0.077 0.000 0.840 104 D CB -0.210 40.600 40.800 0.017 0.000 0.947 104 D HN 0.345 nan 8.370 nan 0.000 0.452 105 E N 0.037 120.324 120.200 0.146 0.000 2.028 105 E HA -0.152 4.197 4.350 -0.003 0.000 0.191 105 E C 1.981 178.728 176.600 0.244 0.000 0.988 105 E CA 0.675 57.159 56.400 0.140 0.000 0.799 105 E CB -0.608 29.174 29.700 0.136 0.000 0.755 105 E HN 0.271 nan 8.360 nan 0.000 0.447 106 F N 0.867 121.019 119.950 0.337 0.000 2.091 106 F HA -0.212 4.313 4.527 -0.003 0.000 0.299 106 F C 1.857 177.764 175.800 0.177 0.000 1.103 106 F CA 1.769 60.009 58.000 0.401 0.000 1.228 106 F CB -0.303 38.938 39.000 0.401 0.000 0.984 106 F HN 0.070 nan 8.300 nan 0.000 0.477 107 L N -0.184 121.227 121.223 0.315 0.000 2.131 107 L HA -0.252 4.086 4.340 -0.003 0.000 0.210 107 L C 2.447 179.273 176.870 -0.074 0.000 1.092 107 L CA 0.588 55.494 54.840 0.110 0.000 0.759 107 L CB -0.591 41.602 42.059 0.224 0.000 0.903 107 L HN 0.284 nan 8.230 nan 0.000 0.435 108 I N -0.540 119.994 120.570 -0.059 0.000 2.277 108 I HA -0.181 3.988 4.170 -0.003 0.000 0.243 108 I C 2.257 178.252 176.117 -0.204 0.000 1.094 108 I CA 1.260 62.494 61.300 -0.110 0.000 1.393 108 I CB -0.685 37.264 38.000 -0.085 0.000 1.078 108 I HN 0.356 nan 8.210 nan 0.000 0.417 109 Q N -0.035 119.597 119.800 -0.281 0.000 2.444 109 Q HA 0.138 4.476 4.340 -0.003 0.000 0.206 109 Q C 1.459 177.199 176.000 -0.434 0.000 0.948 109 Q CA 0.665 56.204 55.803 -0.441 0.000 0.946 109 Q CB 0.354 28.594 28.738 -0.830 0.000 1.027 109 Q HN 0.513 nan 8.270 nan 0.000 0.513 110 A N -0.146 122.413 122.820 -0.436 0.000 2.530 110 A HA 0.122 4.440 4.320 -0.003 0.000 0.214 110 A C 0.593 177.961 177.584 -0.361 0.000 1.352 110 A CA 0.364 52.111 52.037 -0.484 0.000 1.035 110 A CB 0.203 18.630 19.000 -0.954 0.000 1.296 110 A HN 0.200 nan 8.150 nan 0.000 0.563 111 S N 1.406 116.931 115.700 -0.292 0.000 3.229 111 S HA -0.108 4.361 4.470 -0.003 0.000 0.319 111 S C -1.789 172.727 174.600 -0.140 0.000 0.897 111 S CA 0.500 58.595 58.200 -0.174 0.000 1.333 111 S CB -1.845 61.279 63.200 -0.127 0.000 0.914 111 S HN 0.628 nan 8.310 nan 0.000 0.498 112 P HA 0.263 nan 4.420 nan 0.000 0.275 112 P C 0.385 177.695 177.300 0.017 0.000 1.228 112 P CA -0.605 62.465 63.100 -0.050 0.000 0.786 112 P CB 0.657 32.321 31.700 -0.060 0.000 0.927 113 R N 1.488 122.016 120.500 0.046 0.000 2.738 113 R HA 0.023 4.362 4.340 -0.003 0.000 0.268 113 R C -0.033 176.323 176.300 0.093 0.000 1.062 113 R CA 0.015 56.147 56.100 0.053 0.000 1.158 113 R CB -0.190 30.136 30.300 0.043 0.000 1.046 113 R HN 0.515 nan 8.270 nan 0.000 0.493 114 D N 2.314 122.760 120.400 0.077 0.000 3.003 114 D HA -0.096 4.542 4.640 -0.003 0.000 0.223 114 D C -1.958 174.431 176.300 0.149 0.000 1.204 114 D CA 0.094 54.150 54.000 0.093 0.000 0.828 114 D CB 0.175 41.026 40.800 0.086 0.000 0.918 114 D HN 0.432 nan 8.370 nan 0.000 0.401 115 P HA -0.053 nan 4.420 nan 0.000 0.220 115 P C 1.048 178.487 177.300 0.232 0.000 1.152 115 P CA 0.606 63.811 63.100 0.175 0.000 0.812 115 P CB 0.326 32.087 31.700 0.103 0.000 0.792 116 E N -0.847 119.443 120.200 0.150 0.000 2.478 116 E HA -0.017 4.332 4.350 -0.003 0.000 0.194 116 E C 1.270 177.945 176.600 0.124 0.000 1.045 116 E CA 0.327 56.798 56.400 0.117 0.000 0.868 116 E CB -0.496 29.230 29.700 0.044 0.000 0.885 116 E HN 0.372 nan 8.360 nan 0.000 0.505 117 N N 0.182 118.972 118.700 0.150 0.000 2.220 117 N HA -0.075 4.663 4.740 -0.003 0.000 0.195 117 N C 0.148 175.746 175.510 0.146 0.000 1.123 117 N CA -0.351 52.767 53.050 0.114 0.000 0.874 117 N CB 0.091 38.619 38.487 0.068 0.000 0.995 117 N HN -0.046 nan 8.380 nan 0.000 0.498 118 F N 4.120 124.131 119.950 0.101 0.000 2.572 118 F HA 0.243 4.769 4.527 -0.003 0.000 0.370 118 F C -1.869 173.937 175.800 0.010 0.000 1.103 118 F CA -1.527 56.508 58.000 0.057 0.000 1.286 118 F CB 0.523 39.581 39.000 0.097 0.000 1.105 118 F HN 0.015 nan 8.300 nan 0.000 0.583 119 P HA 0.129 nan 4.420 nan 0.000 0.280 119 P C -1.274 175.784 177.300 -0.403 0.000 1.300 119 P CA 0.326 63.163 63.100 -0.439 0.000 0.785 119 P CB 0.033 31.442 31.700 -0.485 0.000 0.874 120 F N 2.180 122.128 119.950 -0.004 0.000 2.425 120 F HA 0.445 4.971 4.527 -0.003 0.000 0.331 120 F C 0.588 176.401 175.800 0.023 0.000 1.085 120 F CA -0.838 57.174 58.000 0.019 0.000 1.028 120 F CB 1.796 40.834 39.000 0.063 0.000 1.177 120 F HN 0.024 nan 8.300 nan 0.000 0.487 121 V N 3.376 123.400 119.914 0.183 0.000 2.588 121 V HA 0.461 4.579 4.120 -0.003 0.000 0.304 121 V C -0.781 175.444 176.094 0.218 0.000 1.042 121 V CA -0.863 61.542 62.300 0.175 0.000 0.877 121 V CB 2.094 33.948 31.823 0.051 0.000 0.996 121 V HN 0.471 nan 8.190 nan 0.000 0.425 122 V N 6.251 126.358 119.914 0.321 0.000 2.370 122 V HA 0.483 4.601 4.120 -0.003 0.000 0.283 122 V C -0.285 176.042 176.094 0.388 0.000 1.023 122 V CA -0.427 62.111 62.300 0.395 0.000 0.857 122 V CB 1.532 33.672 31.823 0.528 0.000 0.985 122 V HN 0.600 nan 8.190 nan 0.000 0.443 123 L N 4.621 125.967 121.223 0.204 0.000 2.298 123 L HA 0.576 4.914 4.340 -0.003 0.000 0.284 123 L C 0.848 177.578 176.870 -0.234 0.000 1.013 123 L CA -0.446 54.404 54.840 0.017 0.000 0.824 123 L CB 1.661 43.671 42.059 -0.081 0.000 1.221 123 L HN 0.754 nan 8.230 nan 0.000 0.418 124 G N 2.966 111.560 108.800 -0.342 0.000 2.977 124 G HA2 0.057 4.016 3.960 -0.003 0.000 0.306 124 G HA3 0.057 4.016 3.960 -0.003 0.000 0.306 124 G C -0.021 174.592 174.900 -0.478 0.000 0.885 124 G CA -0.307 44.250 45.100 -0.905 0.000 1.649 124 G HN 0.711 nan 8.290 nan 0.000 0.514 125 N N 1.236 119.694 118.700 -0.403 0.000 2.444 125 N HA 0.130 4.868 4.740 -0.003 0.000 0.255 125 N C 0.342 175.811 175.510 -0.068 0.000 1.255 125 N CA -0.013 52.939 53.050 -0.164 0.000 0.933 125 N CB 0.297 38.733 38.487 -0.086 0.000 1.143 125 N HN 0.412 nan 8.380 nan 0.000 0.453 126 K N 0.586 120.978 120.400 -0.014 0.000 3.368 126 K HA -0.108 4.210 4.320 -0.003 0.000 0.287 126 K C 0.929 177.565 176.600 0.061 0.000 1.316 126 K CA 0.403 56.729 56.287 0.066 0.000 0.841 126 K CB -1.823 30.810 32.500 0.221 0.000 1.492 126 K HN 0.645 nan 8.250 nan 0.000 0.511 127 I N -1.425 119.137 120.570 -0.015 0.000 3.334 127 I HA -0.106 4.062 4.170 -0.003 0.000 0.282 127 I C 1.651 177.743 176.117 -0.043 0.000 1.313 127 I CA 1.306 62.605 61.300 -0.002 0.000 1.396 127 I CB -0.238 37.748 38.000 -0.024 0.000 1.054 127 I HN 0.172 nan 8.210 nan 0.000 0.495 128 D N 1.068 121.381 120.400 -0.145 0.000 2.347 128 D HA -0.071 4.568 4.640 -0.003 0.000 0.213 128 D C 0.602 176.733 176.300 -0.281 0.000 0.985 128 D CA -0.043 53.813 54.000 -0.239 0.000 0.879 128 D CB -0.195 40.391 40.800 -0.358 0.000 0.919 128 D HN 0.402 nan 8.370 nan 0.000 0.526 129 F N 1.418 121.352 119.950 -0.027 0.000 2.382 129 F HA 0.176 4.701 4.527 -0.003 0.000 0.331 129 F C 1.977 177.774 175.800 -0.005 0.000 1.121 129 F CA -0.567 57.425 58.000 -0.012 0.000 1.183 129 F CB 1.392 40.391 39.000 -0.002 0.000 1.207 129 F HN -0.212 nan 8.300 nan 0.000 0.555 130 E N 0.771 121.100 120.200 0.215 0.000 2.385 130 E HA -0.066 4.283 4.350 -0.003 0.000 0.194 130 E C 0.881 177.542 176.600 0.103 0.000 1.013 130 E CA 0.143 56.613 56.400 0.116 0.000 0.866 130 E CB 0.025 29.774 29.700 0.082 0.000 0.832 130 E HN 0.604 nan 8.360 nan 0.000 0.500 131 N N 2.350 121.120 118.700 0.116 0.000 2.617 131 N HA -0.088 4.650 4.740 -0.003 0.000 0.198 131 N C -0.102 175.440 175.510 0.053 0.000 1.317 131 N CA 0.104 53.186 53.050 0.052 0.000 0.892 131 N CB -0.339 38.142 38.487 -0.011 0.000 1.041 131 N HN 0.202 nan 8.380 nan 0.000 0.450 132 R N 1.045 121.593 120.500 0.080 0.000 2.488 132 R HA -0.073 4.266 4.340 -0.003 0.000 0.317 132 R C 0.070 176.400 176.300 0.050 0.000 0.941 132 R CA 0.517 56.666 56.100 0.082 0.000 1.076 132 R CB 0.047 30.403 30.300 0.094 0.000 0.917 132 R HN 0.242 nan 8.270 nan 0.000 0.407 133 Q N 2.202 122.027 119.800 0.043 0.000 2.247 133 Q HA 0.162 4.501 4.340 -0.003 0.000 0.211 133 Q C -0.610 175.376 176.000 -0.024 0.000 0.861 133 Q CA -0.178 55.629 55.803 0.006 0.000 0.949 133 Q CB 1.414 30.150 28.738 -0.004 0.000 1.115 133 Q HN 0.506 nan 8.270 nan 0.000 0.507 134 V N 0.975 120.897 119.914 0.013 0.000 2.409 134 V HA 0.619 4.737 4.120 -0.003 0.000 0.291 134 V C -0.067 176.033 176.094 0.009 0.000 1.020 134 V CA -1.110 61.153 62.300 -0.061 0.000 0.848 134 V CB 1.255 33.061 31.823 -0.028 0.000 0.990 134 V HN 0.159 nan 8.190 nan 0.000 0.430 135 A N 3.374 126.152 122.820 -0.069 0.000 2.388 135 A HA 0.465 4.784 4.320 -0.003 0.000 0.257 135 A C 1.421 179.044 177.584 0.066 0.000 1.095 135 A CA 0.134 52.169 52.037 -0.002 0.000 0.791 135 A CB 0.335 19.311 19.000 -0.040 0.000 1.029 135 A HN 0.889 nan 8.150 nan 0.000 0.489 136 T N 1.836 116.470 114.554 0.134 0.000 2.665 136 T HA -0.143 4.206 4.350 -0.003 0.000 0.268 136 T C 1.739 176.527 174.700 0.147 0.000 1.035 136 T CA 1.835 64.076 62.100 0.234 0.000 1.151 136 T CB -0.129 68.856 68.868 0.196 0.000 0.862 136 T HN 0.655 nan 8.240 nan 0.000 0.438 137 K N 0.772 121.214 120.400 0.071 0.000 2.211 137 K HA 0.041 4.360 4.320 -0.003 0.000 0.203 137 K C 2.325 178.933 176.600 0.012 0.000 1.050 137 K CA 0.807 57.116 56.287 0.036 0.000 0.945 137 K CB -0.218 32.292 32.500 0.017 0.000 0.732 137 K HN 0.289 nan 8.250 nan 0.000 0.451 138 R N 0.425 120.907 120.500 -0.030 0.000 2.119 138 R HA 0.044 4.383 4.340 -0.003 0.000 0.222 138 R C 2.047 178.345 176.300 -0.004 0.000 1.088 138 R CA 0.896 56.951 56.100 -0.074 0.000 0.984 138 R CB 0.038 30.197 30.300 -0.235 0.000 0.884 138 R HN 0.134 nan 8.270 nan 0.000 0.447 139 A N 0.116 122.924 122.820 -0.021 0.000 1.970 139 A HA -0.128 4.191 4.320 -0.003 0.000 0.216 139 A C 1.945 179.430 177.584 -0.166 0.000 1.170 139 A CA 0.836 52.912 52.037 0.065 0.000 0.645 139 A CB -0.245 18.682 19.000 -0.122 0.000 0.816 139 A HN 0.357 nan 8.150 nan 0.000 0.447 140 Q N -0.509 119.201 119.800 -0.149 0.000 2.079 140 Q HA -0.055 4.283 4.340 -0.003 0.000 0.200 140 Q C 2.249 178.297 176.000 0.081 0.000 0.974 140 Q CA 1.572 57.355 55.803 -0.033 0.000 0.840 140 Q CB -0.347 28.428 28.738 0.063 0.000 0.898 140 Q HN 0.637 nan 8.270 nan 0.000 0.430 141 A N -0.410 122.472 122.820 0.103 0.000 1.902 141 A HA -0.213 4.106 4.320 -0.003 0.000 0.217 141 A C 1.694 179.403 177.584 0.208 0.000 1.181 141 A CA 1.367 53.486 52.037 0.137 0.000 0.623 141 A CB -1.077 17.987 19.000 0.106 0.000 0.818 141 A HN 0.713 nan 8.150 nan 0.000 0.443 142 W N 0.169 121.506 121.300 0.063 0.000 2.352 142 W HA -0.228 4.431 4.660 -0.002 0.000 0.322 142 W C 2.480 178.994 176.519 -0.009 0.000 1.208 142 W CA 2.012 59.376 57.345 0.032 0.000 1.286 142 W CB -0.912 28.566 29.460 0.031 0.000 1.167 142 W HN 0.352 nan 8.180 nan 0.000 0.469 143 C N -0.417 118.970 119.300 0.145 0.000 2.385 143 C HA -0.305 4.154 4.460 -0.003 0.000 0.275 143 C C 2.566 177.487 174.990 -0.114 0.000 1.199 143 C CA 1.578 60.573 59.018 -0.038 0.000 1.782 143 C CB -1.923 25.898 27.740 0.135 0.000 2.068 143 C HN 0.557 nan 8.230 nan 0.000 0.471 144 Y N 1.844 122.077 120.300 -0.111 0.000 2.200 144 Y HA -0.195 4.353 4.550 -0.003 0.000 0.290 144 Y C 2.766 178.571 175.900 -0.157 0.000 1.137 144 Y CA 1.955 59.996 58.100 -0.099 0.000 1.163 144 Y CB -0.313 38.119 38.460 -0.047 0.000 0.988 144 Y HN 0.426 nan 8.280 nan 0.000 0.518 145 S N 0.030 115.620 115.700 -0.183 0.000 2.400 145 S HA -0.150 4.319 4.470 -0.003 0.000 0.232 145 S C 1.012 175.360 174.600 -0.419 0.000 1.025 145 S CA 1.015 59.046 58.200 -0.281 0.000 0.993 145 S CB -0.346 62.711 63.200 -0.238 0.000 0.808 145 S HN 0.264 nan 8.310 nan 0.000 0.478 146 K N 2.516 122.581 120.400 -0.559 0.000 2.765 146 K HA 0.267 4.586 4.320 -0.003 0.000 0.246 146 K C -0.328 176.058 176.600 -0.357 0.000 1.254 146 K CA -0.206 55.764 56.287 -0.528 0.000 1.219 146 K CB -0.731 31.279 32.500 -0.817 0.000 1.747 146 K HN 0.439 nan 8.250 nan 0.000 0.372 147 N N 1.920 120.427 118.700 -0.321 0.000 2.783 147 N HA -0.224 4.514 4.740 -0.003 0.000 0.247 147 N C -0.518 174.868 175.510 -0.207 0.000 1.089 147 N CA 0.417 53.327 53.050 -0.233 0.000 0.690 147 N CB -1.315 37.102 38.487 -0.118 0.000 0.991 147 N HN 0.762 nan 8.380 nan 0.000 0.552 148 N N -0.033 118.479 118.700 -0.314 0.000 2.669 148 N HA -0.215 4.524 4.740 -0.003 0.000 0.266 148 N C -0.070 175.425 175.510 -0.026 0.000 1.024 148 N CA 0.762 53.713 53.050 -0.166 0.000 0.766 148 N CB -1.019 37.389 38.487 -0.132 0.000 0.898 148 N HN 0.626 nan 8.380 nan 0.000 0.548 149 I N -1.616 118.947 120.570 -0.011 0.000 2.440 149 I HA 0.548 4.716 4.170 -0.003 0.000 0.294 149 I C -2.175 174.013 176.117 0.118 0.000 0.995 149 I CA -2.135 59.205 61.300 0.067 0.000 1.306 149 I CB 0.993 39.055 38.000 0.102 0.000 1.407 149 I HN -0.065 nan 8.210 nan 0.000 0.501 150 P HA 0.043 nan 4.420 nan 0.000 0.268 150 P C -1.408 176.014 177.300 0.202 0.000 1.205 150 P CA 0.409 63.578 63.100 0.114 0.000 0.771 150 P CB 0.160 31.977 31.700 0.195 0.000 0.858 151 Y N 3.656 123.885 120.300 -0.118 0.000 2.364 151 Y HA 0.622 5.171 4.550 -0.003 0.000 0.340 151 Y C -1.454 174.255 175.900 -0.318 0.000 0.975 151 Y CA -1.352 56.729 58.100 -0.033 0.000 1.089 151 Y CB 0.800 39.292 38.460 0.054 0.000 1.192 151 Y HN 0.214 nan 8.280 nan 0.000 0.454 152 F N 3.327 123.042 119.950 -0.391 0.000 2.565 152 F HA 0.444 4.970 4.527 -0.002 0.000 0.313 152 F C -0.426 174.985 175.800 -0.648 0.000 1.091 152 F CA -0.971 56.747 58.000 -0.470 0.000 0.915 152 F CB 2.052 40.908 39.000 -0.240 0.000 1.208 152 F HN 0.363 nan 8.300 nan 0.000 0.453 153 E N 1.960 121.951 120.200 -0.348 0.000 2.092 153 E HA 0.408 4.757 4.350 -0.003 0.000 0.271 153 E C -0.665 175.867 176.600 -0.113 0.000 0.919 153 E CA -0.517 55.727 56.400 -0.261 0.000 0.760 153 E CB 1.753 31.331 29.700 -0.204 0.000 1.106 153 E HN 0.663 nan 8.360 nan 0.000 0.408 154 T N -0.506 113.983 114.554 -0.108 0.000 2.924 154 T HA 0.519 4.867 4.350 -0.003 0.000 0.291 154 T C -0.281 174.375 174.700 -0.073 0.000 1.045 154 T CA -0.930 61.127 62.100 -0.072 0.000 1.015 154 T CB 1.895 70.722 68.868 -0.068 0.000 1.103 154 T HN 0.185 nan 8.240 nan 0.000 0.496 155 S N 0.164 115.822 115.700 -0.071 0.000 2.756 155 S HA 0.603 5.071 4.470 -0.003 0.000 0.303 155 S C 1.037 175.581 174.600 -0.093 0.000 1.135 155 S CA -0.248 57.890 58.200 -0.104 0.000 1.066 155 S CB 0.718 63.826 63.200 -0.154 0.000 1.008 155 S HN 1.113 nan 8.310 nan 0.000 0.482 156 A N 5.047 127.835 122.820 -0.053 0.000 2.014 156 A HA 0.083 4.401 4.320 -0.003 0.000 0.218 156 A C 1.977 179.487 177.584 -0.123 0.000 1.163 156 A CA 1.220 53.279 52.037 0.035 0.000 0.652 156 A CB -0.377 18.741 19.000 0.196 0.000 0.808 156 A HN 0.819 nan 8.150 nan 0.000 0.449 157 K N -0.105 119.946 120.400 -0.581 0.000 2.001 157 K HA -0.086 4.232 4.320 -0.003 0.000 0.208 157 K C 1.520 177.785 176.600 -0.558 0.000 1.048 157 K CA 1.585 57.111 56.287 -1.267 0.000 0.932 157 K CB -0.116 31.533 32.500 -1.420 0.000 0.715 157 K HN 0.488 nan 8.250 nan 0.000 0.437 158 E N -0.478 119.504 120.200 -0.363 0.000 2.479 158 E HA 0.106 4.455 4.350 -0.003 0.000 0.193 158 E C -0.538 175.983 176.600 -0.132 0.000 1.049 158 E CA 0.318 56.584 56.400 -0.222 0.000 0.870 158 E CB 0.483 30.064 29.700 -0.199 0.000 0.944 158 E HN 0.443 nan 8.360 nan 0.000 0.492 159 A N 1.515 124.269 122.820 -0.109 0.000 2.519 159 A HA -0.187 4.131 4.320 -0.003 0.000 0.297 159 A C -0.061 177.503 177.584 -0.033 0.000 1.472 159 A CA 0.463 52.475 52.037 -0.040 0.000 0.739 159 A CB -1.694 17.295 19.000 -0.017 0.000 1.096 159 A HN 0.170 nan 8.150 nan 0.000 0.414 160 I N 0.713 121.257 120.570 -0.045 0.000 2.412 160 I HA 0.324 4.493 4.170 -0.003 0.000 0.296 160 I C 1.169 177.273 176.117 -0.021 0.000 0.987 160 I CA -0.716 60.562 61.300 -0.036 0.000 1.180 160 I CB 0.974 38.941 38.000 -0.054 0.000 1.340 160 I HN 0.501 nan 8.210 nan 0.000 0.455 161 N N 3.133 121.829 118.700 -0.007 0.000 2.627 161 N HA -0.167 4.571 4.740 -0.003 0.000 0.248 161 N C 1.246 176.723 175.510 -0.056 0.000 1.173 161 N CA 0.766 53.814 53.050 -0.004 0.000 0.741 161 N CB -0.842 37.671 38.487 0.043 0.000 1.128 161 N HN 0.463 nan 8.380 nan 0.000 0.562 162 V N 0.269 120.177 119.914 -0.010 0.000 2.283 162 V HA -0.182 3.937 4.120 -0.003 0.000 0.243 162 V C 2.352 178.480 176.094 0.056 0.000 1.039 162 V CA 2.263 64.588 62.300 0.043 0.000 1.016 162 V CB -0.270 31.611 31.823 0.096 0.000 0.650 162 V HN 0.294 nan 8.190 nan 0.000 0.449 163 E N -0.012 120.231 120.200 0.072 0.000 2.106 163 E HA -0.218 4.131 4.350 -0.003 0.000 0.192 163 E C 2.235 178.838 176.600 0.005 0.000 0.984 163 E CA 1.461 57.928 56.400 0.112 0.000 0.806 163 E CB -0.238 29.534 29.700 0.119 0.000 0.750 163 E HN 0.589 nan 8.360 nan 0.000 0.458 164 Q N -0.342 119.429 119.800 -0.049 0.000 2.002 164 Q HA -0.215 4.123 4.340 -0.003 0.000 0.204 164 Q C 2.150 177.908 176.000 -0.403 0.000 0.988 164 Q CA 1.831 57.569 55.803 -0.109 0.000 0.843 164 Q CB -0.366 28.362 28.738 -0.018 0.000 0.908 164 Q HN 0.382 nan 8.270 nan 0.000 0.420 165 A N 0.041 122.453 122.820 -0.680 0.000 1.903 165 A HA -0.219 4.099 4.320 -0.003 0.000 0.219 165 A C 1.792 178.840 177.584 -0.892 0.000 1.191 165 A CA 1.685 52.922 52.037 -1.333 0.000 0.638 165 A CB -1.051 17.388 19.000 -0.935 0.000 0.823 165 A HN 0.496 nan 8.150 nan 0.000 0.451 166 F N -0.382 119.199 119.950 -0.615 0.000 2.407 166 F HA -0.106 4.420 4.527 -0.002 0.000 0.299 166 F C 2.684 178.283 175.800 -0.334 0.000 1.097 166 F CA 1.191 58.839 58.000 -0.587 0.000 1.422 166 F CB -0.006 38.277 39.000 -1.194 0.000 1.067 166 F HN 0.189 nan 8.300 nan 0.000 0.539 167 Q N -0.101 119.644 119.800 -0.091 0.000 2.061 167 Q HA -0.159 4.179 4.340 -0.003 0.000 0.204 167 Q C 2.320 178.291 176.000 -0.048 0.000 0.984 167 Q CA 2.096 57.886 55.803 -0.022 0.000 0.846 167 Q CB -1.113 27.621 28.738 -0.007 0.000 0.902 167 Q HN 0.289 nan 8.270 nan 0.000 0.421 168 T N 2.145 116.630 114.554 -0.115 0.000 2.684 168 T HA -0.105 4.243 4.350 -0.003 0.000 0.267 168 T C 1.954 176.606 174.700 -0.081 0.000 1.036 168 T CA 1.049 63.122 62.100 -0.046 0.000 1.148 168 T CB -0.184 68.730 68.868 0.077 0.000 0.863 168 T HN 0.171 nan 8.240 nan 0.000 0.436 169 I N 1.662 122.118 120.570 -0.189 0.000 2.145 169 I HA -0.246 3.923 4.170 -0.003 0.000 0.244 169 I C 2.882 178.957 176.117 -0.071 0.000 1.075 169 I CA 1.810 63.006 61.300 -0.173 0.000 1.332 169 I CB -1.400 36.422 38.000 -0.296 0.000 1.033 169 I HN 0.223 nan 8.210 nan 0.000 0.410 170 A N 0.825 123.634 122.820 -0.017 0.000 1.897 170 A HA -0.192 4.126 4.320 -0.003 0.000 0.215 170 A C 2.524 180.111 177.584 0.005 0.000 1.181 170 A CA 1.426 53.482 52.037 0.031 0.000 0.620 170 A CB -0.618 18.431 19.000 0.081 0.000 0.821 170 A HN 0.403 nan 8.150 nan 0.000 0.443 171 R N 0.040 120.539 120.500 -0.002 0.000 2.080 171 R HA -0.206 4.132 4.340 -0.003 0.000 0.236 171 R C 1.667 177.950 176.300 -0.029 0.000 1.137 171 R CA 2.226 58.323 56.100 -0.005 0.000 0.943 171 R CB -0.430 29.873 30.300 0.006 0.000 0.846 171 R HN 0.465 nan 8.270 nan 0.000 0.431 172 N N 0.462 119.134 118.700 -0.048 0.000 2.188 172 N HA -0.089 4.650 4.740 -0.003 0.000 0.184 172 N C 1.560 176.988 175.510 -0.137 0.000 1.018 172 N CA 1.516 54.513 53.050 -0.087 0.000 0.858 172 N CB -0.412 38.019 38.487 -0.092 0.000 0.989 172 N HN 0.410 nan 8.380 nan 0.000 0.426 173 A N 0.655 123.403 122.820 -0.119 0.000 1.902 173 A HA -0.092 4.226 4.320 -0.003 0.000 0.217 173 A C 2.156 179.698 177.584 -0.072 0.000 1.181 173 A CA 1.042 53.010 52.037 -0.115 0.000 0.623 173 A CB -0.740 18.229 19.000 -0.053 0.000 0.818 173 A HN 0.248 nan 8.150 nan 0.000 0.443 174 L N -0.621 120.578 121.223 -0.040 0.000 2.093 174 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 174 L C 2.161 179.014 176.870 -0.028 0.000 1.085 174 L CA 1.884 56.712 54.840 -0.020 0.000 0.755 174 L CB -0.421 41.636 42.059 -0.004 0.000 0.904 174 L HN 0.132 nan 8.230 nan 0.000 0.435 175 K N -0.352 120.023 120.400 -0.042 0.000 2.032 175 K HA -0.250 4.068 4.320 -0.003 0.000 0.209 175 K C 2.137 178.707 176.600 -0.050 0.000 1.048 175 K CA 1.885 58.147 56.287 -0.041 0.000 0.927 175 K CB -0.457 32.014 32.500 -0.049 0.000 0.712 175 K HN 0.472 nan 8.250 nan 0.000 0.441 176 Q N 1.279 121.026 119.800 -0.089 0.000 2.046 176 Q HA -0.149 4.189 4.340 -0.003 0.000 0.200 176 Q C 1.988 177.968 176.000 -0.034 0.000 0.975 176 Q CA 1.696 57.441 55.803 -0.096 0.000 0.836 176 Q CB -0.275 28.328 28.738 -0.224 0.000 0.896 176 Q HN 0.182 nan 8.270 nan 0.000 0.428 177 E N -0.398 119.786 120.200 -0.025 0.000 2.097 177 E HA -0.183 4.165 4.350 -0.003 0.000 0.196 177 E C 1.708 178.311 176.600 0.005 0.000 1.000 177 E CA 1.905 58.307 56.400 0.004 0.000 0.804 177 E CB -0.262 29.442 29.700 0.007 0.000 0.740 177 E HN 0.536 nan 8.360 nan 0.000 0.454 178 T N 1.514 116.066 114.554 -0.003 0.000 2.833 178 T HA -0.115 4.233 4.350 -0.003 0.000 0.269 178 T C 1.424 176.127 174.700 0.005 0.000 1.054 178 T CA 1.111 63.212 62.100 0.001 0.000 1.135 178 T CB -0.077 68.789 68.868 -0.002 0.000 0.869 178 T HN 0.153 nan 8.240 nan 0.000 0.466 179 E N 1.151 121.353 120.200 0.004 0.000 2.268 179 E HA -0.008 4.340 4.350 -0.003 0.000 0.195 179 E C 0.877 177.489 176.600 0.020 0.000 0.995 179 E CA 0.214 56.621 56.400 0.012 0.000 0.836 179 E CB -0.477 29.231 29.700 0.013 0.000 0.763 179 E HN 0.297 nan 8.360 nan 0.000 0.491 180 V N 4.239 124.167 119.914 0.023 0.000 2.304 180 V HA -0.085 4.034 4.120 -0.003 0.000 0.239 180 V C 0.352 176.456 176.094 0.017 0.000 1.201 180 V CA -0.103 62.211 62.300 0.024 0.000 1.254 180 V CB -1.592 30.247 31.823 0.027 0.000 1.335 180 V HN 0.127 nan 8.190 nan 0.000 0.491 181 E N 0.000 120.209 120.200 0.016 0.000 2.725 181 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 181 E CA 0.000 56.407 56.400 0.013 0.000 0.976 181 E CB 0.000 29.707 29.700 0.012 0.000 0.812 181 E HN 0.000 nan 8.360 nan 0.000 0.440