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 2aw4_1_K DATA FIRST_RESID 2 DATA SEQUENCE IQEQTMLNVA DNSGARRVMC IKVLGGSHRR YAGVGDIIKI TIKEAIPRGK DATA SEQUENCE VKKGDVLKAV VVRTKKGVRR PDGSVIRFDG NACVLLNNNS EQPIGTRIFG DATA SEQUENCE PVTRELRSEK FMKIISLAPE V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.204 176.117 0.145 0.000 1.063 2 I CA 0.000 61.398 61.300 0.163 0.000 1.566 2 I CB 0.000 38.060 38.000 0.100 0.000 1.214 3 Q N 2.247 122.114 119.800 0.112 0.000 3.244 3 Q HA -0.115 4.225 4.340 0.000 0.000 0.024 3 Q C -0.549 175.478 176.000 0.045 0.000 1.715 3 Q CA 1.348 57.188 55.803 0.061 0.000 0.237 3 Q CB 0.569 29.370 28.738 0.105 0.000 0.588 3 Q HN 0.666 nan 8.270 nan 0.000 0.322 4 E N 3.042 123.257 120.200 0.025 0.000 2.435 4 E HA 0.017 4.367 4.350 0.000 0.000 0.256 4 E C 0.588 177.203 176.600 0.025 0.000 1.245 4 E CA 0.339 56.751 56.400 0.021 0.000 0.989 4 E CB 0.203 29.910 29.700 0.012 0.000 0.983 4 E HN 0.648 nan 8.360 nan 0.000 0.480 5 Q N -1.403 118.408 119.800 0.019 0.000 0.972 5 Q HA -0.214 4.126 4.340 0.000 0.000 0.312 5 Q C -0.550 175.463 176.000 0.022 0.000 1.045 5 Q CA 1.445 57.259 55.803 0.018 0.000 0.590 5 Q CB -2.122 26.628 28.738 0.019 0.000 4.803 5 Q HN 0.911 nan 8.270 nan 0.000 0.429 6 T N -0.314 114.253 114.554 0.022 0.000 0.758 6 T HA -0.095 4.255 4.350 0.000 0.000 0.752 6 T C -0.187 174.521 174.700 0.014 0.000 0.988 6 T CA 0.518 62.631 62.100 0.022 0.000 3.970 6 T CB -0.497 68.391 68.868 0.032 0.000 2.245 6 T HN 0.401 nan 8.240 nan 0.000 0.393 7 M N 3.540 123.146 119.600 0.010 0.000 2.185 7 M HA 0.483 4.963 4.480 0.000 0.000 0.357 7 M C 0.165 176.465 176.300 0.000 0.000 1.260 7 M CA -0.077 55.224 55.300 0.003 0.000 1.124 7 M CB 0.607 33.207 32.600 -0.000 0.000 1.600 7 M HN 0.546 nan 8.290 nan 0.000 0.467 8 L N 4.069 125.290 121.223 -0.004 0.000 2.386 8 L HA 0.463 4.803 4.340 0.000 0.000 0.271 8 L C 0.181 177.040 176.870 -0.018 0.000 0.993 8 L CA -0.647 54.187 54.840 -0.010 0.000 0.819 8 L CB 1.999 44.054 42.059 -0.007 0.000 1.294 8 L HN 0.647 nan 8.230 nan 0.000 0.414 9 N N 1.348 120.032 118.700 -0.027 0.000 2.493 9 N HA 0.421 5.161 4.740 0.000 0.000 0.275 9 N C -0.643 174.845 175.510 -0.036 0.000 1.186 9 N CA -0.640 52.388 53.050 -0.038 0.000 0.978 9 N CB 2.211 40.668 38.487 -0.050 0.000 1.184 9 N HN 0.288 nan 8.380 nan 0.000 0.487 10 V N -2.493 117.396 119.914 -0.042 0.000 2.607 10 V HA 0.561 4.681 4.120 0.000 0.000 0.289 10 V C 0.815 176.896 176.094 -0.022 0.000 1.053 10 V CA -0.511 61.776 62.300 -0.022 0.000 0.996 10 V CB 0.905 32.718 31.823 -0.017 0.000 0.995 10 V HN 0.843 nan 8.190 nan 0.000 0.476 11 A N 2.098 124.940 122.820 0.037 0.000 2.508 11 A HA 0.363 4.683 4.320 0.000 0.000 0.250 11 A C 0.687 178.455 177.584 0.308 0.000 1.208 11 A CA 0.398 52.503 52.037 0.113 0.000 0.960 11 A CB -0.272 18.751 19.000 0.039 0.000 1.099 11 A HN 0.990 nan 8.150 nan 0.000 0.542 12 D N -0.129 120.414 120.400 0.238 0.000 2.876 12 D HA 0.388 5.028 4.640 0.000 0.000 0.197 12 D C -0.228 176.252 176.300 0.300 0.000 1.304 12 D CA 0.287 54.424 54.000 0.230 0.000 1.152 12 D CB -0.273 40.580 40.800 0.088 0.000 1.169 12 D HN 0.279 nan 8.370 nan 0.000 0.567 13 N N -2.446 116.354 118.700 0.167 0.000 3.106 13 N HA 0.386 5.126 4.740 0.000 0.000 0.253 13 N C -1.333 174.223 175.510 0.076 0.000 1.506 13 N CA -0.234 52.905 53.050 0.149 0.000 0.876 13 N CB 1.339 39.953 38.487 0.211 0.000 1.452 13 N HN 0.477 nan 8.380 nan 0.000 0.542 14 S N -1.554 114.183 115.700 0.062 0.000 3.956 14 S HA 0.253 4.723 4.470 0.000 0.000 0.543 14 S C 0.025 174.640 174.600 0.025 0.000 0.751 14 S CA 1.107 59.330 58.200 0.038 0.000 1.360 14 S CB -1.924 61.296 63.200 0.033 0.000 0.824 14 S HN 2.279 nan 8.310 nan 0.000 0.719 15 G N 0.771 109.581 108.800 0.017 0.000 2.327 15 G HA2 0.494 4.454 3.960 0.000 0.000 0.234 15 G HA3 0.494 4.454 3.960 0.000 0.000 0.234 15 G C 0.161 175.058 174.900 -0.004 0.000 1.884 15 G CA 0.427 45.531 45.100 0.006 0.000 1.132 15 G HN 1.807 nan 8.290 nan 0.000 0.633 16 A N 1.514 124.325 122.820 -0.015 0.000 2.482 16 A HA 0.720 5.040 4.320 0.000 0.000 0.249 16 A C 1.720 179.281 177.584 -0.039 0.000 1.114 16 A CA 1.558 53.572 52.037 -0.037 0.000 0.797 16 A CB 0.152 19.126 19.000 -0.044 0.000 1.067 16 A HN 1.629 nan 8.150 nan 0.000 0.514 17 R N -0.646 119.820 120.500 -0.058 0.000 3.657 17 R HA -0.241 4.099 4.340 0.000 0.000 0.533 17 R C 0.538 176.816 176.300 -0.037 0.000 0.241 17 R CA 2.153 58.222 56.100 -0.051 0.000 1.659 17 R CB -1.064 29.212 30.300 -0.041 0.000 0.920 17 R HN 1.093 nan 8.270 nan 0.000 0.599 18 R N 1.211 121.694 120.500 -0.027 0.000 2.585 18 R HA 0.274 4.614 4.340 0.000 0.000 0.275 18 R C -0.300 175.992 176.300 -0.013 0.000 1.018 18 R CA 0.001 56.090 56.100 -0.018 0.000 1.072 18 R CB 0.344 30.635 30.300 -0.014 0.000 0.953 18 R HN 0.234 nan 8.270 nan 0.000 0.419 19 V N 3.669 123.577 119.914 -0.010 0.000 2.668 19 V HA 0.263 4.383 4.120 0.000 0.000 0.304 19 V C -0.581 175.512 176.094 -0.001 0.000 1.071 19 V CA -1.014 61.283 62.300 -0.005 0.000 0.894 19 V CB 1.590 33.410 31.823 -0.005 0.000 1.008 19 V HN 0.875 nan 8.190 nan 0.000 0.425 20 M N 5.333 124.934 119.600 0.002 0.000 2.108 20 M HA 0.548 5.028 4.480 0.000 0.000 0.354 20 M C -0.248 176.056 176.300 0.008 0.000 1.229 20 M CA 0.102 55.405 55.300 0.005 0.000 1.081 20 M CB 0.829 33.431 32.600 0.005 0.000 1.606 20 M HN 0.929 nan 8.290 nan 0.000 0.467 21 C N 7.327 126.633 119.300 0.011 0.000 2.514 21 C HA 0.511 4.971 4.460 0.000 0.000 0.392 21 C C 1.101 176.099 174.990 0.013 0.000 1.294 21 C CA -0.410 58.617 59.018 0.014 0.000 1.957 21 C CB -1.341 26.411 27.740 0.020 0.000 2.541 21 C HN 1.046 nan 8.230 nan 0.000 0.569 22 I N 1.526 122.102 120.570 0.011 0.000 4.327 22 I HA 0.535 4.705 4.170 0.000 0.000 0.331 22 I C 0.065 176.185 176.117 0.006 0.000 1.348 22 I CA 0.029 61.334 61.300 0.008 0.000 1.152 22 I CB -0.381 37.623 38.000 0.005 0.000 1.151 22 I HN 0.498 nan 8.210 nan 0.000 0.410 23 K N 0.382 120.786 120.400 0.007 0.000 2.614 23 K HA 0.765 5.085 4.320 0.000 0.000 0.293 23 K C -1.953 174.651 176.600 0.007 0.000 1.045 23 K CA -0.685 55.603 56.287 0.002 0.000 0.880 23 K CB 2.301 34.799 32.500 -0.003 0.000 1.552 23 K HN -0.172 nan 8.250 nan 0.000 0.404 24 V N 3.159 123.073 119.914 0.001 0.000 2.655 24 V HA 0.349 4.469 4.120 0.000 0.000 0.301 24 V C 0.260 176.353 176.094 -0.002 0.000 1.082 24 V CA -0.768 61.537 62.300 0.007 0.000 0.899 24 V CB 1.361 33.187 31.823 0.005 0.000 1.014 24 V HN 0.696 nan 8.190 nan 0.000 0.429 25 L N 3.445 124.672 121.223 0.006 0.000 2.563 25 L HA 0.461 4.801 4.340 0.000 0.000 0.150 25 L C 2.146 179.016 176.870 -0.001 0.000 1.484 25 L CA 0.924 55.764 54.840 -0.000 0.000 3.029 25 L CB -0.621 41.442 42.059 0.007 0.000 2.995 25 L HN 0.856 nan 8.230 nan 0.000 0.944 26 G N -1.066 107.737 108.800 0.005 0.000 2.284 26 G HA2 -0.081 3.879 3.960 0.000 0.000 0.268 26 G HA3 -0.081 3.879 3.960 0.000 0.000 0.268 26 G C 0.632 175.531 174.900 -0.002 0.000 0.980 26 G CA 0.687 45.792 45.100 0.008 0.000 0.631 26 G HN 1.434 nan 8.290 nan 0.000 0.548 27 G N -1.913 106.878 108.800 -0.016 0.000 2.316 27 G HA2 0.456 4.416 3.960 0.000 0.000 0.349 27 G HA3 0.456 4.416 3.960 0.000 0.000 0.349 27 G C 0.056 174.921 174.900 -0.057 0.000 1.274 27 G CA 0.559 45.641 45.100 -0.029 0.000 1.018 27 G HN 2.013 nan 8.290 nan 0.000 0.486 28 S N 0.202 115.854 115.700 -0.080 0.000 2.443 28 S HA 0.451 4.921 4.470 0.000 0.000 0.284 28 S C 0.720 175.249 174.600 -0.118 0.000 1.206 28 S CA 0.934 59.024 58.200 -0.183 0.000 1.074 28 S CB 0.091 63.187 63.200 -0.174 0.000 0.963 28 S HN 1.825 nan 8.310 nan 0.000 0.501 29 H N -0.218 118.827 119.070 -0.042 0.000 3.151 29 H HA -0.100 4.456 4.556 0.000 0.000 0.230 29 H C -0.063 175.210 175.328 -0.093 0.000 1.186 29 H CA 0.667 56.677 56.048 -0.063 0.000 1.124 29 H CB -1.302 28.428 29.762 -0.054 0.000 1.208 29 H HN 0.699 nan 8.280 nan 0.000 0.318 30 R N 2.213 122.718 120.500 0.007 0.000 2.446 30 R HA 0.020 4.360 4.340 0.000 0.000 0.314 30 R C 1.553 177.779 176.300 -0.123 0.000 1.003 30 R CA 0.197 56.274 56.100 -0.038 0.000 1.018 30 R CB 0.487 30.777 30.300 -0.017 0.000 0.945 30 R HN 0.481 nan 8.270 nan 0.000 0.419 31 R N 3.173 123.487 120.500 -0.310 0.000 2.051 31 R HA -0.067 4.273 4.340 0.000 0.000 0.225 31 R C 0.442 176.412 176.300 -0.549 0.000 1.155 31 R CA 1.216 56.953 56.100 -0.605 0.000 0.945 31 R CB -0.367 29.206 30.300 -1.211 0.000 0.840 31 R HN 0.425 nan 8.270 nan 0.000 0.432 32 Y N -0.418 119.901 120.300 0.032 0.000 2.699 32 Y HA 0.733 5.283 4.550 0.000 0.000 0.326 32 Y C -0.176 175.741 175.900 0.028 0.000 1.141 32 Y CA -1.572 56.544 58.100 0.027 0.000 1.246 32 Y CB 1.184 39.659 38.460 0.024 0.000 1.426 32 Y HN 0.220 nan 8.280 nan 0.000 0.559 33 A N -0.164 122.786 122.820 0.216 0.000 2.411 33 A HA 0.568 4.888 4.320 0.000 0.000 0.303 33 A C -0.348 177.295 177.584 0.099 0.000 1.038 33 A CA -0.060 52.054 52.037 0.128 0.000 1.011 33 A CB -0.080 18.972 19.000 0.086 0.000 1.505 33 A HN 1.087 nan 8.150 nan 0.000 0.380 34 G N 0.518 109.368 108.800 0.083 0.000 3.157 34 G HA2 0.632 4.592 3.960 0.000 0.000 0.206 34 G HA3 0.632 4.592 3.960 0.000 0.000 0.206 34 G C 1.410 176.331 174.900 0.036 0.000 1.903 34 G CA 1.189 46.320 45.100 0.052 0.000 0.771 34 G HN 2.053 nan 8.290 nan 0.000 0.750 35 V N -0.655 119.281 119.914 0.036 0.000 1.262 35 V HA -0.259 3.861 4.120 0.000 0.000 0.113 35 V C 1.681 177.768 176.094 -0.013 0.000 1.035 35 V CA 2.717 65.034 62.300 0.029 0.000 2.772 35 V CB -1.703 30.148 31.823 0.046 0.000 0.671 35 V HN 2.037 nan 8.190 nan 0.000 0.365 36 G N 0.593 109.396 108.800 0.004 0.000 5.432 36 G HA2 0.377 4.337 3.960 0.000 0.000 0.221 36 G HA3 0.377 4.337 3.960 0.000 0.000 0.221 36 G C -0.392 174.544 174.900 0.059 0.000 0.809 36 G CA 0.257 45.336 45.100 -0.035 0.000 0.700 36 G HN 0.719 nan 8.290 nan 0.000 0.367 37 D N 0.755 121.203 120.400 0.079 0.000 2.377 37 D HA 0.211 4.851 4.640 0.000 0.000 0.245 37 D C 0.542 176.914 176.300 0.120 0.000 1.196 37 D CA 0.020 54.089 54.000 0.115 0.000 0.962 37 D CB 1.555 42.405 40.800 0.084 0.000 1.127 37 D HN -0.042 nan 8.370 nan 0.000 0.471 38 I N 1.134 121.777 120.570 0.121 0.000 2.519 38 I HA 0.253 4.423 4.170 0.000 0.000 0.287 38 I C 0.328 176.483 176.117 0.064 0.000 1.047 38 I CA -0.167 61.195 61.300 0.104 0.000 1.381 38 I CB 0.441 38.490 38.000 0.082 0.000 1.417 38 I HN 0.138 nan 8.210 nan 0.000 0.540 39 I N 4.487 125.088 120.570 0.051 0.000 2.610 39 I HA 0.181 4.351 4.170 0.000 0.000 0.289 39 I C -0.024 176.110 176.117 0.028 0.000 1.163 39 I CA -1.141 60.180 61.300 0.036 0.000 1.044 39 I CB 1.870 39.891 38.000 0.034 0.000 1.251 39 I HN 0.446 nan 8.210 nan 0.000 0.424 40 K N 4.700 125.112 120.400 0.020 0.000 2.436 40 K HA 0.347 4.667 4.320 0.000 0.000 0.282 40 K C -0.617 175.991 176.600 0.014 0.000 1.044 40 K CA 0.326 56.623 56.287 0.015 0.000 1.028 40 K CB 0.177 32.683 32.500 0.009 0.000 0.919 40 K HN 0.444 nan 8.250 nan 0.000 0.474 41 I N 2.063 122.641 120.570 0.013 0.000 3.217 41 I HA 0.476 4.646 4.170 0.000 0.000 0.308 41 I C -0.637 175.485 176.117 0.008 0.000 1.091 41 I CA -0.184 61.123 61.300 0.011 0.000 1.013 41 I CB 2.386 40.393 38.000 0.011 0.000 1.250 41 I HN 0.649 nan 8.210 nan 0.000 0.496 42 T N 3.465 118.023 114.554 0.006 0.000 3.578 42 T HA 0.476 4.826 4.350 0.000 0.000 0.329 42 T C -0.534 174.168 174.700 0.003 0.000 0.913 42 T CA -0.376 61.727 62.100 0.005 0.000 1.029 42 T CB 0.405 69.275 68.868 0.004 0.000 1.045 42 T HN 0.237 nan 8.240 nan 0.000 0.460 43 I N 2.877 123.449 120.570 0.003 0.000 2.618 43 I HA 0.163 4.333 4.170 0.000 0.000 0.284 43 I C 1.299 177.415 176.117 -0.001 0.000 1.146 43 I CA 0.381 61.681 61.300 0.001 0.000 1.425 43 I CB 0.718 38.719 38.000 0.002 0.000 1.383 43 I HN 0.593 nan 8.210 nan 0.000 0.562 44 K N 3.817 124.215 120.400 -0.003 0.000 2.481 44 K HA 0.197 4.517 4.320 0.000 0.000 0.210 44 K C 0.806 177.403 176.600 -0.006 0.000 1.161 44 K CA 0.060 56.345 56.287 -0.003 0.000 1.023 44 K CB 0.937 33.435 32.500 -0.003 0.000 0.971 44 K HN 0.606 nan 8.250 nan 0.000 0.577 45 E N 0.415 120.611 120.200 -0.008 0.000 3.249 45 E HA 0.278 4.628 4.350 0.000 0.000 0.184 45 E C -0.725 175.870 176.600 -0.009 0.000 1.163 45 E CA 0.431 56.825 56.400 -0.010 0.000 1.353 45 E CB 0.851 30.543 29.700 -0.015 0.000 1.466 45 E HN 0.150 nan 8.360 nan 0.000 0.502 46 A N 1.078 123.892 122.820 -0.011 0.000 2.447 46 A HA -0.235 4.085 4.320 0.000 0.000 0.686 46 A C -0.131 177.448 177.584 -0.009 0.000 0.169 46 A CA 0.555 52.586 52.037 -0.009 0.000 0.110 46 A CB -1.261 17.738 19.000 -0.003 0.000 3.968 46 A HN 0.369 nan 8.150 nan 0.000 0.548 47 I N 4.014 124.579 120.570 -0.008 0.000 2.638 47 I HA 0.168 4.338 4.170 0.000 0.000 0.286 47 I C -0.245 175.871 176.117 -0.001 0.000 1.088 47 I CA -1.325 59.971 61.300 -0.006 0.000 1.397 47 I CB 1.053 39.051 38.000 -0.003 0.000 1.414 47 I HN 0.731 nan 8.210 nan 0.000 0.566 48 P HA -0.189 nan 4.420 nan 0.000 0.216 48 P C 0.440 177.742 177.300 0.004 0.000 1.154 48 P CA 1.582 64.683 63.100 0.001 0.000 0.865 48 P CB 0.093 31.794 31.700 0.001 0.000 0.789 49 R N -0.402 120.102 120.500 0.006 0.000 2.811 49 R HA 0.466 4.806 4.340 0.000 0.000 0.237 49 R C 0.852 177.159 176.300 0.011 0.000 1.231 49 R CA 0.281 56.386 56.100 0.009 0.000 1.070 49 R CB -0.860 29.447 30.300 0.011 0.000 1.126 49 R HN 0.226 nan 8.270 nan 0.000 0.540 50 G N -0.192 108.617 108.800 0.014 0.000 2.707 50 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 50 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 50 G C -0.235 174.673 174.900 0.013 0.000 1.315 50 G CA -0.468 44.642 45.100 0.017 0.000 0.832 50 G HN 0.384 nan 8.290 nan 0.000 0.573 51 K N -0.728 119.681 120.400 0.014 0.000 2.373 51 K HA 0.399 4.719 4.320 0.000 0.000 0.202 51 K C 0.470 177.077 176.600 0.011 0.000 1.025 51 K CA 0.366 56.660 56.287 0.012 0.000 1.115 51 K CB 0.526 33.033 32.500 0.012 0.000 0.858 51 K HN 0.541 nan 8.250 nan 0.000 0.525 52 V N 3.570 123.491 119.914 0.012 0.000 2.357 52 V HA 0.143 4.263 4.120 0.000 0.000 0.281 52 V C 0.660 176.759 176.094 0.009 0.000 1.015 52 V CA -0.967 61.340 62.300 0.011 0.000 0.827 52 V CB 1.256 33.087 31.823 0.014 0.000 1.018 52 V HN 0.167 nan 8.190 nan 0.000 0.432 53 K N 4.527 124.931 120.400 0.007 0.000 3.017 53 K HA 0.233 4.553 4.320 0.000 0.000 0.359 53 K C -0.215 176.387 176.600 0.003 0.000 1.033 53 K CA -0.258 56.032 56.287 0.005 0.000 1.190 53 K CB 0.212 32.714 32.500 0.004 0.000 1.083 53 K HN 0.404 nan 8.250 nan 0.000 0.470 54 K N 0.139 120.540 120.400 0.002 0.000 2.307 54 K HA 0.308 4.628 4.320 0.000 0.000 0.263 54 K C 0.104 176.705 176.600 0.001 0.000 0.973 54 K CA -0.181 56.107 56.287 0.001 0.000 0.846 54 K CB 1.122 33.622 32.500 -0.000 0.000 1.100 54 K HN 0.969 nan 8.250 nan 0.000 0.438 55 G N 2.841 111.642 108.800 0.001 0.000 2.248 55 G HA2 -0.164 3.796 3.960 0.000 0.000 0.252 55 G HA3 -0.164 3.796 3.960 0.000 0.000 0.252 55 G C -1.042 173.860 174.900 0.003 0.000 1.085 55 G CA -0.438 44.663 45.100 0.002 0.000 0.845 55 G HN 0.665 nan 8.290 nan 0.000 0.494 56 D N 0.739 121.141 120.400 0.004 0.000 2.454 56 D HA 0.330 4.971 4.640 0.000 0.000 0.225 56 D C 0.773 177.076 176.300 0.005 0.000 1.081 56 D CA -0.364 53.639 54.000 0.004 0.000 0.864 56 D CB 1.850 42.653 40.800 0.006 0.000 1.040 56 D HN 0.114 nan 8.370 nan 0.000 0.517 57 V N 4.451 124.368 119.914 0.005 0.000 2.416 57 V HA 0.020 4.140 4.120 0.000 0.000 0.267 57 V C 0.650 176.748 176.094 0.006 0.000 1.007 57 V CA 0.517 62.820 62.300 0.005 0.000 1.102 57 V CB -1.055 30.770 31.823 0.003 0.000 1.035 57 V HN 0.303 nan 8.190 nan 0.000 0.473 58 L N 4.558 125.786 121.223 0.009 0.000 2.171 58 L HA 0.778 5.118 4.340 0.000 0.000 0.253 58 L C -0.100 176.779 176.870 0.014 0.000 1.054 58 L CA -1.254 53.593 54.840 0.012 0.000 0.927 58 L CB 1.496 43.563 42.059 0.014 0.000 1.513 58 L HN 0.496 nan 8.230 nan 0.000 0.471 59 K N -0.159 120.253 120.400 0.019 0.000 2.352 59 K HA 1.002 5.322 4.320 0.000 0.000 0.240 59 K C -1.057 175.563 176.600 0.033 0.000 1.017 59 K CA -0.867 55.435 56.287 0.025 0.000 0.851 59 K CB 2.486 35.002 32.500 0.026 0.000 1.261 59 K HN 0.723 nan 8.250 nan 0.000 0.451 60 A N 0.074 122.918 122.820 0.041 0.000 2.493 60 A HA 0.597 4.917 4.320 0.000 0.000 0.300 60 A C -1.058 176.561 177.584 0.058 0.000 1.152 60 A CA -0.394 51.671 52.037 0.046 0.000 0.643 60 A CB 0.668 19.683 19.000 0.026 0.000 1.316 60 A HN 0.735 nan 8.150 nan 0.000 0.469 61 V N -2.085 117.852 119.914 0.038 0.000 3.267 61 V HA 0.914 5.034 4.120 0.000 0.000 0.317 61 V C -0.331 175.743 176.094 -0.034 0.000 1.131 61 V CA -0.743 61.565 62.300 0.012 0.000 1.031 61 V CB 1.343 33.119 31.823 -0.079 0.000 1.159 61 V HN 1.192 nan 8.190 nan 0.000 0.454 62 V N 0.265 120.141 119.914 -0.063 0.000 2.407 62 V HA 0.505 4.625 4.120 0.000 0.000 0.291 62 V C 0.505 176.516 176.094 -0.138 0.000 1.018 62 V CA -0.265 61.991 62.300 -0.074 0.000 0.842 62 V CB 0.669 32.472 31.823 -0.033 0.000 0.996 62 V HN 0.745 nan 8.190 nan 0.000 0.426 63 V N 3.495 123.305 119.914 -0.173 0.000 2.398 63 V HA 0.225 4.345 4.120 0.000 0.000 0.236 63 V C 0.833 176.682 176.094 -0.408 0.000 1.054 63 V CA 0.652 62.797 62.300 -0.258 0.000 1.060 63 V CB -0.156 31.529 31.823 -0.231 0.000 0.707 63 V HN 0.806 nan 8.190 nan 0.000 0.480 64 R N 1.426 121.669 120.500 -0.429 0.000 2.310 64 R HA 0.566 4.906 4.340 0.000 0.000 0.324 64 R C -0.531 175.642 176.300 -0.212 0.000 0.955 64 R CA 0.152 55.865 56.100 -0.646 0.000 0.830 64 R CB 1.403 31.313 30.300 -0.651 0.000 1.154 64 R HN 0.568 nan 8.270 nan 0.000 0.458 65 T N -1.294 113.231 114.554 -0.048 0.000 2.879 65 T HA 0.276 4.626 4.350 0.000 0.000 0.290 65 T C 0.598 175.378 174.700 0.134 0.000 0.993 65 T CA -1.159 60.969 62.100 0.047 0.000 0.975 65 T CB 1.548 70.429 68.868 0.022 0.000 0.981 65 T HN 0.488 nan 8.240 nan 0.000 0.439 66 K N 1.623 122.083 120.400 0.099 0.000 2.189 66 K HA -0.203 4.117 4.320 0.000 0.000 0.207 66 K C 1.853 178.486 176.600 0.054 0.000 1.046 66 K CA 1.629 57.965 56.287 0.082 0.000 0.928 66 K CB -0.162 32.365 32.500 0.045 0.000 0.720 66 K HN 0.622 nan 8.250 nan 0.000 0.458 67 K N 0.419 120.842 120.400 0.038 0.000 2.362 67 K HA -0.091 4.230 4.320 0.000 0.000 0.202 67 K C 0.925 177.537 176.600 0.020 0.000 1.045 67 K CA 0.628 56.919 56.287 0.006 0.000 0.936 67 K CB -0.273 32.219 32.500 -0.014 0.000 0.747 67 K HN 0.403 nan 8.250 nan 0.000 0.467 68 G N -0.073 108.767 108.800 0.066 0.000 2.795 68 G HA2 -0.184 3.776 3.960 0.000 0.000 0.664 68 G HA3 -0.184 3.776 3.960 0.000 0.000 0.664 68 G C -0.935 174.012 174.900 0.077 0.000 1.381 68 G CA -0.700 44.438 45.100 0.062 0.000 0.853 68 G HN 0.041 nan 8.290 nan 0.000 0.545 69 V N 0.527 120.481 119.914 0.067 0.000 2.817 69 V HA 0.880 5.000 4.120 0.000 0.000 0.303 69 V C 0.080 176.192 176.094 0.030 0.000 1.151 69 V CA -0.161 62.181 62.300 0.069 0.000 0.929 69 V CB 1.831 33.731 31.823 0.127 0.000 1.030 69 V HN 1.602 nan 8.190 nan 0.000 0.427 70 R N 3.204 123.716 120.500 0.021 0.000 2.795 70 R HA 0.977 5.317 4.340 0.000 0.000 0.268 70 R C -0.828 175.480 176.300 0.014 0.000 1.041 70 R CA -0.982 55.122 56.100 0.007 0.000 0.927 70 R CB 2.019 32.316 30.300 -0.005 0.000 1.235 70 R HN 0.469 nan 8.270 nan 0.000 0.463 71 R N -1.088 119.417 120.500 0.009 0.000 3.616 71 R HA 0.393 4.733 4.340 0.000 0.000 0.259 71 R C -2.609 173.696 176.300 0.007 0.000 0.945 71 R CA -1.178 54.929 56.100 0.012 0.000 0.783 71 R CB -0.429 29.882 30.300 0.019 0.000 1.716 71 R HN 0.639 nan 8.270 nan 0.000 0.411 72 P HA -0.291 nan 4.420 nan 0.000 0.294 72 P C 0.110 177.411 177.300 0.002 0.000 1.802 72 P CA 2.070 65.173 63.100 0.005 0.000 1.644 72 P CB -0.564 31.139 31.700 0.005 0.000 0.443 73 D N -0.530 119.870 120.400 -0.001 0.000 2.286 73 D HA -0.168 4.472 4.640 0.000 0.000 0.195 73 D C 1.465 177.762 176.300 -0.005 0.000 1.012 73 D CA 2.816 56.814 54.000 -0.003 0.000 0.901 73 D CB -1.152 39.645 40.800 -0.006 0.000 0.903 73 D HN 0.965 nan 8.370 nan 0.000 0.451 74 G N -1.075 107.722 108.800 -0.005 0.000 2.218 74 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 74 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 74 G C 0.400 175.292 174.900 -0.013 0.000 0.994 74 G CA 0.420 45.516 45.100 -0.007 0.000 0.637 74 G HN 0.971 nan 8.290 nan 0.000 0.505 75 S N -0.434 115.256 115.700 -0.017 0.000 2.569 75 S HA 0.548 5.018 4.470 0.000 0.000 0.274 75 S C 0.251 174.831 174.600 -0.032 0.000 1.353 75 S CA 0.316 58.500 58.200 -0.026 0.000 1.023 75 S CB 2.205 65.388 63.200 -0.028 0.000 0.876 75 S HN 1.235 nan 8.310 nan 0.000 0.540 76 V N 1.601 121.486 119.914 -0.047 0.000 2.823 76 V HA 0.494 4.614 4.120 0.000 0.000 0.312 76 V C -0.352 175.676 176.094 -0.111 0.000 1.072 76 V CA -0.880 61.385 62.300 -0.060 0.000 0.937 76 V CB 1.681 33.475 31.823 -0.049 0.000 1.013 76 V HN 0.886 nan 8.190 nan 0.000 0.430 77 I N 4.117 124.597 120.570 -0.150 0.000 2.359 77 I HA 0.567 4.737 4.170 0.000 0.000 0.284 77 I C 0.040 175.917 176.117 -0.400 0.000 1.018 77 I CA -0.455 60.644 61.300 -0.335 0.000 1.173 77 I CB 1.192 38.930 38.000 -0.438 0.000 1.326 77 I HN 0.734 nan 8.210 nan 0.000 0.462 78 R N 5.768 126.054 120.500 -0.356 0.000 2.514 78 R HA 0.731 5.071 4.340 0.000 0.000 0.301 78 R C -1.823 174.310 176.300 -0.279 0.000 0.962 78 R CA -0.398 55.590 56.100 -0.187 0.000 0.882 78 R CB 1.240 31.500 30.300 -0.067 0.000 1.143 78 R HN 0.235 nan 8.270 nan 0.000 0.452 79 F N 2.183 122.127 119.950 -0.010 0.000 2.493 79 F HA 0.245 4.772 4.527 -0.000 0.000 0.329 79 F C -0.543 175.251 175.800 -0.009 0.000 1.126 79 F CA -1.415 56.581 58.000 -0.008 0.000 0.937 79 F CB 1.802 40.797 39.000 -0.007 0.000 1.146 79 F HN 0.606 nan 8.300 nan 0.000 0.442 80 D N 1.497 121.990 120.400 0.155 0.000 2.422 80 D HA 0.560 5.200 4.640 0.000 0.000 0.227 80 D C 0.246 176.595 176.300 0.081 0.000 1.190 80 D CA -0.225 53.828 54.000 0.089 0.000 0.905 80 D CB 0.953 41.781 40.800 0.047 0.000 1.034 80 D HN 0.769 nan 8.370 nan 0.000 0.507 81 G N 0.982 109.824 108.800 0.071 0.000 2.340 81 G HA2 0.332 4.292 3.960 0.000 0.000 0.299 81 G HA3 0.332 4.292 3.960 0.000 0.000 0.299 81 G C -1.612 173.297 174.900 0.014 0.000 1.291 81 G CA -1.014 44.105 45.100 0.032 0.000 0.841 81 G HN 0.306 nan 8.290 nan 0.000 0.500 82 N N 0.376 119.067 118.700 -0.015 0.000 2.751 82 N HA 0.466 5.206 4.740 0.000 0.000 0.238 82 N C -0.307 175.177 175.510 -0.044 0.000 1.351 82 N CA -0.130 52.906 53.050 -0.024 0.000 0.751 82 N CB 1.690 40.172 38.487 -0.007 0.000 1.342 82 N HN 0.898 nan 8.380 nan 0.000 0.540 83 A N 0.512 123.285 122.820 -0.078 0.000 2.366 83 A HA 0.422 4.742 4.320 0.000 0.000 0.272 83 A C 0.815 178.359 177.584 -0.068 0.000 1.135 83 A CA -0.244 51.743 52.037 -0.084 0.000 0.804 83 A CB 0.497 19.415 19.000 -0.136 0.000 1.064 83 A HN 0.682 nan 8.150 nan 0.000 0.499 84 C N 0.247 119.520 119.300 -0.045 0.000 5.030 84 C HA 0.495 4.956 4.460 0.000 0.000 0.176 84 C C 0.539 175.510 174.990 -0.031 0.000 2.118 84 C CA 0.971 59.971 59.018 -0.029 0.000 1.390 84 C CB -0.223 27.510 27.740 -0.013 0.000 1.902 84 C HN 1.100 nan 8.230 nan 0.000 0.488 85 V N 1.885 121.793 119.914 -0.010 0.000 5.419 85 V HA -0.104 4.016 4.120 0.000 0.000 0.376 85 V C -0.344 175.758 176.094 0.013 0.000 0.525 85 V CA -0.198 62.103 62.300 0.002 0.000 1.427 85 V CB -2.150 29.657 31.823 -0.027 0.000 1.698 85 V HN 0.563 nan 8.190 nan 0.000 0.535 86 L N 2.771 124.007 121.223 0.022 0.000 2.517 86 L HA 0.372 4.712 4.340 0.000 0.000 0.294 86 L C 0.323 177.215 176.870 0.037 0.000 1.264 86 L CA 0.496 55.352 54.840 0.028 0.000 0.839 86 L CB -0.010 42.064 42.059 0.025 0.000 1.098 86 L HN 0.514 nan 8.230 nan 0.000 0.525 87 L N 0.555 121.804 121.223 0.043 0.000 2.408 87 L HA 0.421 4.761 4.340 0.000 0.000 0.268 87 L C -0.243 176.649 176.870 0.036 0.000 0.986 87 L CA -1.059 53.812 54.840 0.051 0.000 0.820 87 L CB 1.505 43.611 42.059 0.077 0.000 1.303 87 L HN 0.647 nan 8.230 nan 0.000 0.411 88 N N 2.380 121.098 118.700 0.031 0.000 2.414 88 N HA -0.040 4.700 4.740 0.000 0.000 0.268 88 N C 0.142 175.664 175.510 0.019 0.000 1.286 88 N CA 0.074 53.137 53.050 0.021 0.000 0.896 88 N CB 0.584 39.082 38.487 0.017 0.000 1.093 88 N HN 0.742 nan 8.380 nan 0.000 0.480 89 N N 3.661 122.371 118.700 0.016 0.000 2.025 89 N HA -0.283 4.457 4.740 0.000 0.000 0.188 89 N C 1.353 176.868 175.510 0.008 0.000 1.058 89 N CA 2.076 55.133 53.050 0.013 0.000 0.905 89 N CB -0.725 37.768 38.487 0.010 0.000 1.060 89 N HN 0.814 nan 8.380 nan 0.000 0.577 90 N N 0.577 119.279 118.700 0.003 0.000 2.309 90 N HA -0.081 4.659 4.740 0.000 0.000 0.182 90 N C -0.164 175.344 175.510 -0.004 0.000 1.018 90 N CA 0.585 53.634 53.050 -0.001 0.000 0.876 90 N CB -0.447 38.039 38.487 -0.002 0.000 0.972 90 N HN 0.039 nan 8.380 nan 0.000 0.434 91 S N 1.885 117.584 115.700 -0.001 0.000 3.489 91 S HA 0.125 4.595 4.470 0.000 0.000 0.227 91 S C -0.210 174.389 174.600 -0.002 0.000 1.360 91 S CA -0.653 57.545 58.200 -0.003 0.000 0.934 91 S CB 0.112 63.312 63.200 -0.001 0.000 1.410 91 S HN 0.193 nan 8.310 nan 0.000 0.483 92 E N 2.797 122.993 120.200 -0.006 0.000 2.568 92 E HA 0.005 4.355 4.350 0.000 0.000 0.262 92 E C 0.168 176.770 176.600 0.003 0.000 0.961 92 E CA 0.558 56.956 56.400 -0.003 0.000 0.945 92 E CB 0.253 29.941 29.700 -0.020 0.000 0.924 92 E HN 0.496 nan 8.360 nan 0.000 0.467 93 Q N 1.673 121.488 119.800 0.026 0.000 2.852 93 Q HA 0.102 4.442 4.340 0.000 0.000 0.250 93 Q C -2.803 173.233 176.000 0.060 0.000 0.988 93 Q CA -1.198 54.630 55.803 0.042 0.000 0.905 93 Q CB 2.201 30.954 28.738 0.025 0.000 1.896 93 Q HN 0.283 nan 8.270 nan 0.000 0.464 94 P HA 0.137 nan 4.420 nan 0.000 0.273 94 P C 0.067 177.393 177.300 0.042 0.000 1.319 94 P CA 0.041 63.182 63.100 0.070 0.000 0.885 94 P CB -0.065 31.682 31.700 0.079 0.000 1.015 95 I N 2.845 123.437 120.570 0.036 0.000 2.692 95 I HA 0.421 4.591 4.170 0.000 0.000 0.284 95 I C 0.482 176.614 176.117 0.026 0.000 1.159 95 I CA 1.196 62.513 61.300 0.027 0.000 1.423 95 I CB 0.110 38.125 38.000 0.025 0.000 1.380 95 I HN 0.661 nan 8.210 nan 0.000 0.580 96 G N 4.372 113.184 108.800 0.020 0.000 2.315 96 G HA2 -0.039 3.921 3.960 0.000 0.000 0.296 96 G HA3 -0.039 3.921 3.960 0.000 0.000 0.296 96 G C -0.164 174.738 174.900 0.002 0.000 1.289 96 G CA 0.027 45.138 45.100 0.018 0.000 0.996 96 G HN 0.834 nan 8.290 nan 0.000 0.487 97 T N -2.056 112.491 114.554 -0.012 0.000 3.397 97 T HA 0.481 4.831 4.350 0.000 0.000 0.233 97 T C 1.042 175.702 174.700 -0.066 0.000 0.969 97 T CA 1.245 63.325 62.100 -0.033 0.000 1.316 97 T CB 0.108 68.954 68.868 -0.037 0.000 1.175 97 T HN 1.166 nan 8.240 nan 0.000 0.381 98 R N 0.993 121.422 120.500 -0.119 0.000 2.893 98 R HA 0.788 5.128 4.340 0.000 0.000 0.245 98 R C -1.586 174.582 176.300 -0.221 0.000 1.192 98 R CA -0.847 55.136 56.100 -0.196 0.000 1.077 98 R CB 0.501 30.614 30.300 -0.312 0.000 1.253 98 R HN 0.343 nan 8.270 nan 0.000 0.505 99 I N 0.097 120.514 120.570 -0.256 0.000 2.689 99 I HA 0.425 4.595 4.170 0.000 0.000 0.299 99 I C -0.690 175.267 176.117 -0.267 0.000 1.059 99 I CA -0.742 60.464 61.300 -0.156 0.000 1.055 99 I CB 1.677 39.634 38.000 -0.072 0.000 1.243 99 I HN 0.448 nan 8.210 nan 0.000 0.425 100 F N 2.046 121.976 119.950 -0.034 0.000 2.450 100 F HA 0.746 5.273 4.527 0.000 0.000 0.328 100 F C 1.184 176.965 175.800 -0.032 0.000 1.068 100 F CA 0.001 57.984 58.000 -0.027 0.000 1.007 100 F CB 0.900 39.886 39.000 -0.023 0.000 1.251 100 F HN 0.708 nan 8.300 nan 0.000 0.492 101 G N 1.352 110.260 108.800 0.180 0.000 2.682 101 G HA2 -0.194 3.766 3.960 0.000 0.000 0.256 101 G HA3 -0.194 3.766 3.960 0.000 0.000 0.256 101 G C -2.815 172.115 174.900 0.049 0.000 1.333 101 G CA -0.845 44.314 45.100 0.098 0.000 0.904 101 G HN 0.555 nan 8.290 nan 0.000 0.569 102 P HA 0.557 nan 4.420 nan 0.000 0.276 102 P C 0.160 177.445 177.300 -0.025 0.000 1.261 102 P CA 0.611 63.749 63.100 0.063 0.000 0.800 102 P CB 1.526 33.336 31.700 0.182 0.000 1.066 103 V N -3.470 116.438 119.914 -0.010 0.000 3.103 103 V HA 0.773 4.893 4.120 0.000 0.000 0.311 103 V C -0.352 175.731 176.094 -0.020 0.000 1.322 103 V CA -0.832 61.405 62.300 -0.105 0.000 1.063 103 V CB 1.083 32.854 31.823 -0.088 0.000 1.090 103 V HN 0.724 nan 8.190 nan 0.000 0.462 104 T N -0.918 113.603 114.554 -0.056 0.000 2.925 104 T HA 0.499 4.849 4.350 0.000 0.000 0.285 104 T C 0.871 175.590 174.700 0.032 0.000 1.021 104 T CA -0.214 61.922 62.100 0.060 0.000 1.042 104 T CB 1.633 70.528 68.868 0.045 0.000 1.037 104 T HN 1.110 nan 8.240 nan 0.000 0.481 105 R N 0.571 121.109 120.500 0.063 0.000 2.280 105 R HA 0.013 4.353 4.340 0.000 0.000 0.207 105 R C 0.476 176.798 176.300 0.037 0.000 1.043 105 R CA 0.915 57.040 56.100 0.043 0.000 1.006 105 R CB -0.323 30.005 30.300 0.046 0.000 0.885 105 R HN 0.603 nan 8.270 nan 0.000 0.467 106 E N 1.102 121.325 120.200 0.038 0.000 2.340 106 E HA -0.031 4.319 4.350 0.000 0.000 0.194 106 E C 1.619 178.238 176.600 0.032 0.000 0.996 106 E CA 0.222 56.648 56.400 0.043 0.000 0.869 106 E CB -0.103 29.626 29.700 0.049 0.000 0.835 106 E HN 0.198 nan 8.360 nan 0.000 0.493 107 L N 1.440 122.645 121.223 -0.029 0.000 2.201 107 L HA -0.043 4.297 4.340 0.000 0.000 0.212 107 L C 1.849 178.669 176.870 -0.084 0.000 1.105 107 L CA 1.557 56.308 54.840 -0.148 0.000 0.775 107 L CB -0.309 41.626 42.059 -0.208 0.000 0.913 107 L HN -0.014 nan 8.230 nan 0.000 0.440 108 R N 0.602 121.103 120.500 0.002 0.000 2.369 108 R HA 0.038 4.378 4.340 0.000 0.000 0.200 108 R C 0.154 176.528 176.300 0.123 0.000 1.046 108 R CA 0.676 56.805 56.100 0.050 0.000 1.057 108 R CB -1.346 28.976 30.300 0.037 0.000 0.888 108 R HN 0.529 nan 8.270 nan 0.000 0.474 109 S N 1.805 117.619 115.700 0.190 0.000 2.887 109 S HA -0.073 4.397 4.470 0.000 0.000 0.337 109 S C 0.227 174.945 174.600 0.197 0.000 1.209 109 S CA 0.231 58.567 58.200 0.227 0.000 1.186 109 S CB 0.159 63.560 63.200 0.334 0.000 0.925 109 S HN 0.531 nan 8.310 nan 0.000 0.522 110 E N 3.118 123.379 120.200 0.101 0.000 3.022 110 E HA -0.383 3.967 4.350 0.000 0.000 0.210 110 E C 1.362 177.987 176.600 0.042 0.000 0.881 110 E CA 2.417 58.850 56.400 0.055 0.000 1.524 110 E CB -0.675 29.037 29.700 0.020 0.000 1.544 110 E HN 0.745 nan 8.360 nan 0.000 0.432 111 K N -0.163 120.219 120.400 -0.029 0.000 2.442 111 K HA -0.121 4.199 4.320 0.000 0.000 0.200 111 K C 1.708 178.234 176.600 -0.123 0.000 1.045 111 K CA 1.044 57.266 56.287 -0.108 0.000 0.937 111 K CB -0.206 32.173 32.500 -0.200 0.000 0.757 111 K HN 0.112 nan 8.250 nan 0.000 0.474 112 F N -0.236 119.714 119.950 0.000 0.000 2.281 112 F HA -0.102 4.425 4.527 0.000 0.000 0.257 112 F C 1.943 177.742 175.800 -0.003 0.000 1.220 112 F CA 0.115 58.114 58.000 -0.002 0.000 1.038 112 F CB 0.033 39.032 39.000 -0.002 0.000 1.015 112 F HN -0.173 nan 8.300 nan 0.000 0.560 113 M N -0.895 118.855 119.600 0.251 0.000 2.875 113 M HA -0.342 4.138 4.480 0.000 0.000 0.171 113 M C 1.352 177.696 176.300 0.073 0.000 0.662 113 M CA 1.698 57.067 55.300 0.115 0.000 0.654 113 M CB -1.681 30.968 32.600 0.080 0.000 2.370 113 M HN 0.276 nan 8.290 nan 0.000 0.271 114 K N 0.946 121.395 120.400 0.082 0.000 1.965 114 K HA 0.010 4.330 4.320 0.000 0.000 0.218 114 K C 1.728 178.340 176.600 0.019 0.000 1.048 114 K CA 2.394 58.708 56.287 0.044 0.000 0.960 114 K CB -0.984 31.546 32.500 0.048 0.000 0.732 114 K HN 0.547 nan 8.250 nan 0.000 0.444 115 I N 0.869 121.447 120.570 0.014 0.000 2.191 115 I HA -0.333 3.837 4.170 0.000 0.000 0.248 115 I C 1.931 178.021 176.117 -0.045 0.000 1.061 115 I CA 2.195 63.475 61.300 -0.034 0.000 1.329 115 I CB -0.203 37.746 38.000 -0.084 0.000 1.024 115 I HN 0.505 nan 8.210 nan 0.000 0.423 116 I N -0.946 119.605 120.570 -0.032 0.000 3.111 116 I HA -0.060 4.110 4.170 0.000 0.000 0.272 116 I C 1.953 178.059 176.117 -0.017 0.000 1.268 116 I CA 1.183 62.465 61.300 -0.029 0.000 1.467 116 I CB -0.385 37.605 38.000 -0.016 0.000 1.087 116 I HN 0.293 nan 8.210 nan 0.000 0.467 117 S N 0.105 115.797 115.700 -0.013 0.000 2.634 117 S HA 0.444 4.914 4.470 0.000 0.000 0.221 117 S C 0.196 174.781 174.600 -0.026 0.000 0.952 117 S CA -0.488 57.704 58.200 -0.013 0.000 0.930 117 S CB -0.672 62.524 63.200 -0.006 0.000 0.780 117 S HN 0.399 nan 8.310 nan 0.000 0.498 118 L N -1.338 119.862 121.223 -0.038 0.000 2.251 118 L HA 0.806 5.146 4.340 0.000 0.000 0.244 118 L C 0.618 177.451 176.870 -0.061 0.000 1.095 118 L CA -0.526 54.279 54.840 -0.058 0.000 0.910 118 L CB 0.335 42.348 42.059 -0.076 0.000 1.516 118 L HN 0.009 nan 8.230 nan 0.000 0.429 119 A N -1.094 121.675 122.820 -0.085 0.000 2.791 119 A HA -0.107 4.213 4.320 0.000 0.000 0.292 119 A C -2.000 175.565 177.584 -0.032 0.000 1.487 119 A CA -0.309 51.688 52.037 -0.066 0.000 0.760 119 A CB -2.578 16.392 19.000 -0.050 0.000 1.031 119 A HN 0.521 nan 8.150 nan 0.000 0.503 120 P HA 0.084 nan 4.420 nan 0.000 0.200 120 P C -0.001 177.302 177.300 0.004 0.000 0.924 120 P CA 1.722 64.814 63.100 -0.014 0.000 1.021 120 P CB -0.345 31.346 31.700 -0.015 0.000 1.047 121 E N 0.811 121.017 120.200 0.010 0.000 3.538 121 E HA 0.218 4.568 4.350 0.000 0.000 0.363 121 E C -0.755 175.869 176.600 0.040 0.000 1.052 121 E CA -0.655 55.763 56.400 0.030 0.000 0.848 121 E CB 1.053 30.780 29.700 0.046 0.000 1.255 121 E HN 0.004 nan 8.360 nan 0.000 0.483 122 V N 0.000 119.941 119.914 0.045 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.332 62.300 0.053 0.000 1.235 122 V CB 0.000 31.883 31.823 0.099 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556