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 3bbx_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 -0.548 175.479 176.000 0.045 0.000 1.715 3 Q CA 1.349 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 3.039 123.254 120.200 0.025 0.000 2.435 4 E HA 0.017 4.367 4.350 -0.000 0.000 0.256 4 E C 0.588 177.204 176.600 0.025 0.000 1.245 4 E CA 0.339 56.752 56.400 0.021 0.000 0.989 4 E CB 0.202 29.909 29.700 0.012 0.000 0.983 4 E HN 0.648 nan 8.360 nan 0.000 0.480 5 Q N -1.404 118.408 119.800 0.019 0.000 0.972 5 Q HA -0.215 4.125 4.340 -0.000 0.000 0.312 5 Q C -0.549 175.464 176.000 0.022 0.000 1.045 5 Q CA 1.448 57.262 55.803 0.018 0.000 0.590 5 Q CB -2.123 26.627 28.738 0.019 0.000 4.803 5 Q HN 0.911 nan 8.270 nan 0.000 0.429 6 T N -0.315 114.253 114.554 0.022 0.000 0.758 6 T HA -0.096 4.254 4.350 -0.000 0.000 0.752 6 T C -0.187 174.522 174.700 0.014 0.000 0.988 6 T CA 0.518 62.632 62.100 0.023 0.000 3.970 6 T CB -0.497 68.391 68.868 0.032 0.000 2.245 6 T HN 0.400 nan 8.240 nan 0.000 0.393 7 M N 3.539 123.145 119.600 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 -0.078 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 0.547 nan 8.290 nan 0.000 0.467 8 L N 4.071 125.292 121.223 -0.004 0.000 2.386 8 L HA 0.463 4.803 4.340 -0.000 0.000 0.271 8 L C 0.180 177.039 176.870 -0.018 0.000 0.993 8 L CA -0.646 54.188 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 1.349 120.033 118.700 -0.027 0.000 2.493 9 N HA 0.422 5.162 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 -0.639 52.388 53.050 -0.038 0.000 0.978 9 N CB 2.219 40.676 38.487 -0.050 0.000 1.184 9 N HN 0.288 nan 8.380 nan 0.000 0.487 10 V N -2.481 117.408 119.914 -0.041 0.000 2.607 10 V HA 0.560 4.680 4.120 -0.000 0.000 0.289 10 V C 0.817 176.898 176.094 -0.021 0.000 1.053 10 V CA -0.510 61.777 62.300 -0.021 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 2.099 124.941 122.820 0.037 0.000 2.508 11 A HA 0.363 4.683 4.320 -0.000 0.000 0.250 11 A C 0.688 178.457 177.584 0.308 0.000 1.208 11 A CA 0.399 52.503 52.037 0.113 0.000 0.960 11 A CB -0.273 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 -0.131 120.411 120.400 0.238 0.000 2.876 12 D HA 0.388 5.028 4.640 -0.000 0.000 0.197 12 D C -0.229 176.251 176.300 0.299 0.000 1.304 12 D CA 0.287 54.424 54.000 0.229 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 -2.443 116.357 118.700 0.167 0.000 3.106 13 N HA 0.386 5.126 4.740 -0.000 0.000 0.253 13 N C -1.334 174.222 175.510 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 39.952 38.487 0.210 0.000 1.452 13 N HN 0.477 nan 8.380 nan 0.000 0.542 14 S N -1.554 114.184 115.700 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 0.777 109.587 108.800 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 1.808 nan 8.290 nan 0.000 0.633 16 A N 1.512 124.323 122.820 -0.015 0.000 2.482 16 A HA 0.721 5.041 4.320 -0.000 0.000 0.249 16 A C 1.719 179.280 177.584 -0.039 0.000 1.114 16 A CA 1.558 53.572 52.037 -0.037 0.000 0.797 16 A CB 0.153 19.127 19.000 -0.044 0.000 1.067 16 A HN 1.630 nan 8.150 nan 0.000 0.514 17 R N -0.647 119.819 120.500 -0.058 0.000 3.657 17 R HA -0.241 4.099 4.340 -0.000 0.000 0.533 17 R C 0.537 176.815 176.300 -0.037 0.000 0.241 17 R CA 2.152 58.221 56.100 -0.051 0.000 1.659 17 R CB -1.063 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 1.213 121.697 120.500 -0.027 0.000 2.585 18 R HA 0.274 4.614 4.340 -0.000 0.000 0.275 18 R C -0.299 175.993 176.300 -0.013 0.000 1.018 18 R CA 0.002 56.091 56.100 -0.018 0.000 1.072 18 R CB 0.343 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 3.668 123.576 119.914 -0.010 0.000 2.668 19 V HA 0.263 4.383 4.120 -0.000 0.000 0.304 19 V C -0.580 175.514 176.094 -0.001 0.000 1.071 19 V CA -1.014 61.283 62.300 -0.005 0.000 0.894 19 V CB 1.587 33.407 31.823 -0.005 0.000 1.008 19 V HN 0.875 nan 8.190 nan 0.000 0.425 20 M N 5.337 124.938 119.600 0.002 0.000 2.108 20 M HA 0.547 5.027 4.480 -0.000 0.000 0.354 20 M C -0.248 176.057 176.300 0.008 0.000 1.229 20 M CA 0.102 55.405 55.300 0.005 0.000 1.081 20 M CB 0.827 33.430 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 0.512 4.972 4.460 -0.000 0.000 0.392 21 C C 1.099 176.097 174.990 0.013 0.000 1.294 21 C CA -0.411 58.616 59.018 0.014 0.000 1.957 21 C CB -1.340 26.413 27.740 0.020 0.000 2.541 21 C HN 1.046 nan 8.230 nan 0.000 0.569 22 I N 1.524 122.101 120.570 0.011 0.000 4.327 22 I HA 0.535 4.705 4.170 -0.000 0.000 0.331 22 I C 0.062 176.182 176.117 0.006 0.000 1.348 22 I CA 0.027 61.332 61.300 0.008 0.000 1.152 22 I CB -0.382 37.621 38.000 0.005 0.000 1.151 22 I HN 0.498 nan 8.210 nan 0.000 0.410 23 K N 0.383 120.787 120.400 0.007 0.000 2.614 23 K HA 0.765 5.085 4.320 -0.000 0.000 0.293 23 K C -1.955 174.650 176.600 0.007 0.000 1.045 23 K CA -0.684 55.604 56.287 0.002 0.000 0.880 23 K CB 2.300 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 3.163 123.078 119.914 0.001 0.000 2.655 24 V HA 0.349 4.469 4.120 -0.000 0.000 0.301 24 V C 0.261 176.354 176.094 -0.002 0.000 1.082 24 V CA -0.767 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 3.447 124.674 121.223 0.006 0.000 2.504 25 L HA 0.460 4.800 4.340 -0.000 0.000 0.170 25 L C 2.147 179.016 176.870 -0.001 0.000 1.382 25 L CA 0.925 55.765 54.840 -0.001 0.000 3.039 25 L CB -0.622 41.441 42.059 0.007 0.000 2.961 25 L HN 0.856 nan 8.230 nan 0.000 1.046 26 G N -1.064 107.740 108.800 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 0.633 175.532 174.900 -0.002 0.000 0.980 26 G CA 0.689 45.794 45.100 0.008 0.000 0.631 26 G HN 1.433 nan 8.290 nan 0.000 0.548 27 G N -1.912 106.878 108.800 -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 0.056 174.922 174.900 -0.057 0.000 1.274 27 G CA 0.559 45.641 45.100 -0.029 0.000 1.018 27 G HN 2.014 nan 8.290 nan 0.000 0.486 28 S N 0.201 115.853 115.700 -0.080 0.000 2.443 28 S HA 0.452 4.922 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 0.932 59.022 58.200 -0.183 0.000 1.074 28 S CB 0.095 63.191 63.200 -0.174 0.000 0.963 28 S HN 1.824 nan 8.310 nan 0.000 0.501 29 H N -0.219 118.826 119.070 -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 0.669 56.679 56.048 -0.063 0.000 1.124 29 H CB -1.301 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 2.211 122.716 120.500 0.008 0.000 2.446 30 R HA 0.020 4.360 4.340 -0.000 0.000 0.314 30 R C 1.554 177.779 176.300 -0.123 0.000 1.003 30 R CA 0.197 56.274 56.100 -0.038 0.000 1.018 30 R CB 0.488 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 3.175 123.489 120.500 -0.310 0.000 2.051 31 R HA -0.067 4.273 4.340 -0.000 0.000 0.225 31 R C 0.441 176.412 176.300 -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 -1.212 0.000 0.840 31 R HN 0.426 nan 8.270 nan 0.000 0.432 32 Y N -0.420 119.899 120.300 0.032 0.000 2.699 32 Y HA 0.733 5.283 4.550 -0.000 0.000 0.326 32 Y C -0.177 175.740 175.900 0.028 0.000 1.141 32 Y CA -1.574 56.543 58.100 0.027 0.000 1.246 32 Y CB 1.187 39.661 38.460 0.024 0.000 1.426 32 Y HN 0.220 nan 8.280 nan 0.000 0.559 33 A N -0.160 122.789 122.820 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 -0.059 52.055 52.037 0.128 0.000 1.011 33 A CB -0.078 18.974 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 1.409 176.331 174.900 0.036 0.000 1.903 34 G CA 1.188 46.319 45.100 0.052 0.000 0.771 34 G HN 2.054 nan 8.290 nan 0.000 0.750 35 V N -0.659 119.277 119.914 0.036 0.000 1.262 35 V HA -0.259 3.861 4.120 -0.000 0.000 0.113 35 V C 1.680 177.767 176.094 -0.012 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 2.039 nan 8.190 nan 0.000 0.365 36 G N 0.592 109.395 108.800 0.005 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 -0.034 0.000 0.700 36 G HN 0.720 nan 8.290 nan 0.000 0.367 37 D N 0.758 121.206 120.400 0.079 0.000 2.377 37 D HA 0.211 4.851 4.640 -0.000 0.000 0.245 37 D C 0.545 176.917 176.300 0.121 0.000 1.196 37 D CA 0.021 54.090 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 1.137 121.780 120.570 0.121 0.000 2.519 38 I HA 0.252 4.422 4.170 -0.000 0.000 0.287 38 I C 0.329 176.485 176.117 0.064 0.000 1.047 38 I CA -0.164 61.198 61.300 0.104 0.000 1.381 38 I CB 0.437 38.486 38.000 0.081 0.000 1.417 38 I HN 0.138 nan 8.210 nan 0.000 0.540 39 I N 4.486 125.086 120.570 0.051 0.000 2.610 39 I HA 0.182 4.352 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 -1.142 60.179 61.300 0.036 0.000 1.044 39 I CB 1.871 39.891 38.000 0.034 0.000 1.251 39 I HN 0.445 nan 8.210 nan 0.000 0.424 40 K N 4.698 125.110 120.400 0.020 0.000 2.436 40 K HA 0.349 4.669 4.320 -0.000 0.000 0.282 40 K C -0.619 175.990 176.600 0.014 0.000 1.044 40 K CA 0.324 56.620 56.287 0.015 0.000 1.028 40 K CB 0.180 32.685 32.500 0.009 0.000 0.919 40 K HN 0.444 nan 8.250 nan 0.000 0.474 41 I N 2.061 122.639 120.570 0.013 0.000 3.217 41 I HA 0.476 4.646 4.170 -0.000 0.000 0.308 41 I C -0.639 175.482 176.117 0.008 0.000 1.091 41 I CA -0.184 61.123 61.300 0.011 0.000 1.013 41 I CB 2.387 40.394 38.000 0.011 0.000 1.250 41 I HN 0.650 nan 8.210 nan 0.000 0.496 42 T N 3.466 118.024 114.554 0.006 0.000 3.578 42 T HA 0.476 4.826 4.350 -0.000 0.000 0.329 42 T C -0.534 174.167 174.700 0.003 0.000 0.913 42 T CA -0.376 61.727 62.100 0.005 0.000 1.029 42 T CB 0.407 69.277 68.868 0.004 0.000 1.045 42 T HN 0.238 nan 8.240 nan 0.000 0.460 43 I N 2.878 123.450 120.570 0.003 0.000 2.618 43 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 43 I C 1.298 177.415 176.117 -0.001 0.000 1.146 43 I CA 0.380 61.680 61.300 0.001 0.000 1.425 43 I CB 0.717 38.718 38.000 0.002 0.000 1.383 43 I HN 0.593 nan 8.210 nan 0.000 0.562 44 K N 3.822 124.220 120.400 -0.003 0.000 2.481 44 K HA 0.197 4.517 4.320 -0.000 0.000 0.210 44 K C 0.804 177.400 176.600 -0.006 0.000 1.161 44 K CA 0.060 56.345 56.287 -0.003 0.000 1.023 44 K CB 0.938 33.436 32.500 -0.003 0.000 0.971 44 K HN 0.606 nan 8.250 nan 0.000 0.577 45 E N 0.414 120.610 120.200 -0.008 0.000 3.249 45 E HA 0.278 4.628 4.350 -0.000 0.000 0.184 45 E C -0.725 175.869 176.600 -0.009 0.000 1.163 45 E CA 0.431 56.825 56.400 -0.010 0.000 1.353 45 E CB 0.852 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 1.077 123.890 122.820 -0.011 0.000 2.447 46 A HA -0.235 4.085 4.320 -0.000 0.000 0.686 46 A C -0.132 177.447 177.584 -0.009 0.000 0.169 46 A CA 0.555 52.587 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 4.011 124.576 120.570 -0.008 0.000 2.638 47 I HA 0.169 4.339 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 -1.327 59.969 61.300 -0.006 0.000 1.397 47 I CB 1.056 39.054 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 64.682 63.100 0.001 0.000 0.865 48 P CB 0.094 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 0.467 4.807 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 0.280 56.385 56.100 0.009 0.000 1.070 49 R CB -0.858 29.448 30.300 0.011 0.000 1.126 49 R HN 0.225 nan 8.270 nan 0.000 0.540 50 G N -0.190 108.618 108.800 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 -0.236 174.672 174.900 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 -0.725 119.683 120.400 0.014 0.000 2.373 51 K HA 0.400 4.720 4.320 -0.000 0.000 0.202 51 K C 0.468 177.074 176.600 0.011 0.000 1.025 51 K CA 0.364 56.658 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 3.567 123.489 119.914 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 -0.966 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 4.528 124.931 120.400 0.007 0.000 3.017 53 K HA 0.234 4.554 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 56.031 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 0.138 120.539 120.400 0.002 0.000 2.307 54 K HA 0.308 4.628 4.320 -0.000 0.000 0.263 54 K C 0.103 176.704 176.600 0.001 0.000 0.973 54 K CA -0.182 56.105 56.287 0.001 0.000 0.846 54 K CB 1.124 33.624 32.500 -0.000 0.000 1.100 54 K HN 0.969 nan 8.250 nan 0.000 0.438 55 G N 2.839 111.640 108.800 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 -1.043 173.859 174.900 0.003 0.000 1.085 55 G CA -0.440 44.661 45.100 0.002 0.000 0.845 55 G HN 0.665 nan 8.290 nan 0.000 0.494 56 D N 0.741 121.143 120.400 0.004 0.000 2.454 56 D HA 0.331 4.971 4.640 -0.000 0.000 0.225 56 D C 0.772 177.075 176.300 0.005 0.000 1.081 56 D CA -0.364 53.639 54.000 0.004 0.000 0.864 56 D CB 1.849 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 4.450 124.367 119.914 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 -1.054 30.771 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 -0.101 176.778 176.870 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 0.497 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 -1.058 175.562 176.600 0.033 0.000 1.017 59 K CA -0.866 55.436 56.287 0.025 0.000 0.851 59 K CB 2.488 35.003 32.500 0.026 0.000 1.261 59 K HN 0.724 nan 8.250 nan 0.000 0.451 60 A N 0.075 122.920 122.820 0.041 0.000 2.493 60 A HA 0.597 4.917 4.320 -0.000 0.000 0.300 60 A C -1.057 176.562 177.584 0.058 0.000 1.152 60 A CA -0.394 51.671 52.037 0.046 0.000 0.643 60 A CB 0.666 19.682 19.000 0.026 0.000 1.316 60 A HN 0.735 nan 8.150 nan 0.000 0.469 61 V N -2.083 117.854 119.914 0.038 0.000 3.267 61 V HA 0.914 5.034 4.120 -0.000 0.000 0.317 61 V C -0.328 175.745 176.094 -0.034 0.000 1.131 61 V CA -0.742 61.565 62.300 0.012 0.000 1.031 61 V CB 1.342 33.118 31.823 -0.078 0.000 1.159 61 V HN 1.192 nan 8.190 nan 0.000 0.454 62 V N 0.258 120.135 119.914 -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 0.670 32.474 31.823 -0.033 0.000 0.996 62 V HN 0.745 nan 8.190 nan 0.000 0.426 63 V N 3.494 123.304 119.914 -0.173 0.000 2.502 63 V HA 0.225 4.345 4.120 -0.000 0.000 0.234 63 V C 0.832 176.682 176.094 -0.408 0.000 1.072 63 V CA 0.649 62.794 62.300 -0.258 0.000 1.094 63 V CB -0.156 31.529 31.823 -0.231 0.000 0.761 63 V HN 0.805 nan 8.190 nan 0.000 0.489 64 R N 1.431 121.674 120.500 -0.429 0.000 2.310 64 R HA 0.566 4.906 4.340 -0.000 0.000 0.324 64 R C -0.529 175.644 176.300 -0.212 0.000 0.955 64 R CA 0.153 55.866 56.100 -0.646 0.000 0.830 64 R CB 1.400 31.310 30.300 -0.650 0.000 1.154 64 R HN 0.569 nan 8.270 nan 0.000 0.458 65 T N -1.295 113.230 114.554 -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 1.549 70.430 68.868 0.022 0.000 0.981 65 T HN 0.488 nan 8.240 nan 0.000 0.439 66 K N 1.622 122.081 120.400 0.099 0.000 2.189 66 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 66 K C 1.854 178.487 176.600 0.054 0.000 1.046 66 K CA 1.627 57.963 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 0.420 120.842 120.400 0.038 0.000 2.362 67 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 67 K C 0.927 177.539 176.600 0.020 0.000 1.045 67 K CA 0.630 56.921 56.287 0.007 0.000 0.936 67 K CB -0.275 32.217 32.500 -0.014 0.000 0.747 67 K HN 0.403 nan 8.250 nan 0.000 0.467 68 G N -0.076 108.763 108.800 0.066 0.000 2.756 68 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.678 68 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.678 68 G C -0.936 174.011 174.900 0.077 0.000 1.349 68 G CA -0.699 44.438 45.100 0.062 0.000 0.847 68 G HN 0.041 nan 8.290 nan 0.000 0.548 69 V N 0.523 120.477 119.914 0.067 0.000 2.817 69 V HA 0.880 5.000 4.120 -0.000 0.000 0.303 69 V C 0.079 176.190 176.094 0.030 0.000 1.151 69 V CA -0.162 62.179 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 1.603 nan 8.190 nan 0.000 0.427 70 R N 3.201 123.714 120.500 0.021 0.000 2.795 70 R HA 0.977 5.317 4.340 -0.000 0.000 0.268 70 R C -0.829 175.479 176.300 0.014 0.000 1.041 70 R CA -0.982 55.122 56.100 0.007 0.000 0.927 70 R CB 2.022 32.319 30.300 -0.005 0.000 1.235 70 R HN 0.469 nan 8.270 nan 0.000 0.463 71 R N -1.084 119.422 120.500 0.009 0.000 3.616 71 R HA 0.394 4.734 4.340 -0.000 0.000 0.259 71 R C -2.609 173.695 176.300 0.007 0.000 0.945 71 R CA -1.180 54.927 56.100 0.012 0.000 0.783 71 R CB -0.428 29.884 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 0.108 177.409 177.300 0.002 0.000 1.802 72 P CA 2.067 65.170 63.100 0.005 0.000 1.644 72 P CB -0.562 31.141 31.700 0.005 0.000 0.443 73 D N -0.529 119.871 120.400 -0.001 0.000 2.286 73 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 73 D C 1.464 177.761 176.300 -0.005 0.000 1.012 73 D CA 2.824 56.822 54.000 -0.003 0.000 0.901 73 D CB -1.156 39.640 40.800 -0.006 0.000 0.903 73 D HN 0.966 nan 8.370 nan 0.000 0.451 74 G N -1.080 107.716 108.800 -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 0.398 175.290 174.900 -0.013 0.000 0.994 74 G CA 0.424 45.520 45.100 -0.007 0.000 0.637 74 G HN 0.974 nan 8.290 nan 0.000 0.505 75 S N -0.437 115.253 115.700 -0.017 0.000 2.569 75 S HA 0.548 5.018 4.470 -0.000 0.000 0.274 75 S C 0.250 174.831 174.600 -0.032 0.000 1.353 75 S CA 0.314 58.499 58.200 -0.026 0.000 1.023 75 S CB 2.208 65.392 63.200 -0.028 0.000 0.876 75 S HN 1.234 nan 8.310 nan 0.000 0.540 76 V N 1.606 121.492 119.914 -0.047 0.000 2.823 76 V HA 0.494 4.614 4.120 -0.000 0.000 0.312 76 V C -0.353 175.675 176.094 -0.111 0.000 1.072 76 V CA -0.880 61.385 62.300 -0.060 0.000 0.937 76 V CB 1.683 33.476 31.823 -0.049 0.000 1.013 76 V HN 0.886 nan 8.190 nan 0.000 0.430 77 I N 4.120 124.601 120.570 -0.150 0.000 2.359 77 I HA 0.568 4.738 4.170 -0.000 0.000 0.284 77 I C 0.041 175.918 176.117 -0.400 0.000 1.018 77 I CA -0.454 60.644 61.300 -0.336 0.000 1.173 77 I CB 1.191 38.928 38.000 -0.438 0.000 1.326 77 I HN 0.734 nan 8.210 nan 0.000 0.462 78 R N 5.765 126.051 120.500 -0.357 0.000 2.514 78 R HA 0.732 5.072 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 -0.399 55.589 56.100 -0.187 0.000 0.882 78 R CB 1.242 31.502 30.300 -0.067 0.000 1.143 78 R HN 0.235 nan 8.270 nan 0.000 0.452 79 F N 2.175 122.119 119.950 -0.010 0.000 2.493 79 F HA 0.245 4.772 4.527 -0.000 0.000 0.329 79 F C -0.544 175.251 175.800 -0.009 0.000 1.126 79 F CA -1.414 56.581 58.000 -0.008 0.000 0.937 79 F CB 1.804 40.799 39.000 -0.007 0.000 1.146 79 F HN 0.606 nan 8.300 nan 0.000 0.442 80 D N 1.496 121.989 120.400 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 53.829 54.000 0.089 0.000 0.905 80 D CB 0.950 41.778 40.800 0.047 0.000 1.034 80 D HN 0.769 nan 8.370 nan 0.000 0.507 81 G N 0.980 109.822 108.800 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 -1.612 173.296 174.900 0.014 0.000 1.291 81 G CA -1.014 44.106 45.100 0.032 0.000 0.841 81 G HN 0.306 nan 8.290 nan 0.000 0.500 82 N N 0.376 119.068 118.700 -0.015 0.000 2.751 82 N HA 0.467 5.207 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 1.689 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 0.423 4.743 4.320 -0.000 0.000 0.272 83 A C 0.815 178.358 177.584 -0.068 0.000 1.135 83 A CA -0.244 51.743 52.037 -0.084 0.000 0.804 83 A CB 0.498 19.416 19.000 -0.136 0.000 1.064 83 A HN 0.682 nan 8.150 nan 0.000 0.499 84 C N 0.243 119.516 119.300 -0.045 0.000 5.030 84 C HA 0.496 4.956 4.460 -0.000 0.000 0.176 84 C C 0.538 175.509 174.990 -0.031 0.000 2.118 84 C CA 0.970 59.971 59.018 -0.029 0.000 1.390 84 C CB -0.220 27.512 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 -2.148 29.659 31.823 -0.027 0.000 1.698 85 V HN 0.563 nan 8.190 nan 0.000 0.535 86 L N 2.769 124.005 121.223 0.022 0.000 2.517 86 L HA 0.372 4.712 4.340 -0.000 0.000 0.294 86 L C 0.322 177.215 176.870 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 0.556 121.804 121.223 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 -1.058 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 2.388 121.106 118.700 0.031 0.000 2.414 88 N HA -0.041 4.699 4.740 -0.000 0.000 0.268 88 N C 0.143 175.664 175.510 0.019 0.000 1.286 88 N CA 0.075 53.138 53.050 0.021 0.000 0.896 88 N CB 0.584 39.081 38.487 0.017 0.000 1.093 88 N HN 0.742 nan 8.380 nan 0.000 0.480 89 N N 3.664 122.374 118.700 0.016 0.000 2.025 89 N HA -0.283 4.457 4.740 -0.000 0.000 0.188 89 N C 1.354 176.869 175.510 0.008 0.000 1.058 89 N CA 2.075 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 0.580 119.282 118.700 0.003 0.000 2.309 90 N HA -0.082 4.658 4.740 -0.000 0.000 0.182 90 N C -0.161 175.347 175.510 -0.004 0.000 1.018 90 N CA 0.588 53.637 53.050 -0.001 0.000 0.876 90 N CB -0.449 38.036 38.487 -0.002 0.000 0.972 90 N HN 0.039 nan 8.380 nan 0.000 0.434 91 S N 1.886 117.585 115.700 -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 0.108 63.308 63.200 -0.001 0.000 1.410 91 S HN 0.193 nan 8.310 nan 0.000 0.483 92 E N 2.794 122.990 120.200 -0.006 0.000 2.568 92 E HA 0.005 4.355 4.350 -0.000 0.000 0.262 92 E C 0.169 176.771 176.600 0.003 0.000 0.961 92 E CA 0.559 56.957 56.400 -0.003 0.000 0.945 92 E CB 0.252 29.940 29.700 -0.020 0.000 0.924 92 E HN 0.496 nan 8.360 nan 0.000 0.467 93 Q N 1.662 121.477 119.800 0.026 0.000 2.852 93 Q HA 0.101 4.441 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 -1.193 54.635 55.803 0.042 0.000 0.905 93 Q CB 2.195 30.948 28.738 0.025 0.000 1.896 93 Q HN 0.284 nan 8.270 nan 0.000 0.464 94 P HA 0.138 nan 4.420 nan 0.000 0.273 94 P C 0.066 177.391 177.300 0.042 0.000 1.319 94 P CA 0.039 63.180 63.100 0.070 0.000 0.885 94 P CB -0.061 31.686 31.700 0.079 0.000 1.015 95 I N 2.843 123.434 120.570 0.036 0.000 2.754 95 I HA 0.422 4.592 4.170 -0.000 0.000 0.285 95 I C 0.481 176.613 176.117 0.025 0.000 1.166 95 I CA 1.194 62.511 61.300 0.027 0.000 1.417 95 I CB 0.115 38.130 38.000 0.025 0.000 1.382 95 I HN 0.661 nan 8.210 nan 0.000 0.588 96 G N 4.367 113.178 108.800 0.020 0.000 2.315 96 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.296 96 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.296 96 G C -0.163 174.738 174.900 0.002 0.000 1.289 96 G CA 0.026 45.137 45.100 0.018 0.000 0.996 96 G HN 0.835 nan 8.290 nan 0.000 0.487 97 T N -2.057 112.489 114.554 -0.012 0.000 3.397 97 T HA 0.481 4.831 4.350 -0.000 0.000 0.233 97 T C 1.043 175.703 174.700 -0.066 0.000 0.969 97 T CA 1.248 63.328 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 1.167 nan 8.240 nan 0.000 0.381 98 R N 0.991 121.420 120.500 -0.119 0.000 2.893 98 R HA 0.787 5.127 4.340 -0.000 0.000 0.245 98 R C -1.586 174.581 176.300 -0.221 0.000 1.192 98 R CA -0.847 55.136 56.100 -0.195 0.000 1.077 98 R CB 0.501 30.614 30.300 -0.312 0.000 1.253 98 R HN 0.342 nan 8.270 nan 0.000 0.505 99 I N 0.098 120.515 120.570 -0.256 0.000 2.689 99 I HA 0.425 4.595 4.170 -0.000 0.000 0.299 99 I C -0.688 175.268 176.117 -0.267 0.000 1.059 99 I CA -0.742 60.464 61.300 -0.157 0.000 1.055 99 I CB 1.674 39.631 38.000 -0.072 0.000 1.243 99 I HN 0.448 nan 8.210 nan 0.000 0.425 100 F N 2.040 121.970 119.950 -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 -0.000 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 1.347 110.255 108.800 0.180 0.000 2.682 101 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.256 101 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.256 101 G C -2.815 172.114 174.900 0.049 0.000 1.333 101 G CA -0.843 44.315 45.100 0.098 0.000 0.904 101 G HN 0.554 nan 8.290 nan 0.000 0.569 102 P HA 0.558 nan 4.420 nan 0.000 0.276 102 P C 0.157 177.442 177.300 -0.025 0.000 1.261 102 P CA 0.606 63.744 63.100 0.063 0.000 0.800 102 P CB 1.532 33.342 31.700 0.182 0.000 1.066 103 V N -3.454 116.454 119.914 -0.010 0.000 3.103 103 V HA 0.774 4.894 4.120 -0.000 0.000 0.311 103 V C -0.349 175.733 176.094 -0.020 0.000 1.322 103 V CA -0.832 61.404 62.300 -0.105 0.000 1.063 103 V CB 1.083 32.853 31.823 -0.088 0.000 1.090 103 V HN 0.723 nan 8.190 nan 0.000 0.462 104 T N -0.919 113.601 114.554 -0.056 0.000 2.925 104 T HA 0.499 4.849 4.350 -0.000 0.000 0.285 104 T C 0.868 175.588 174.700 0.032 0.000 1.021 104 T CA -0.215 61.921 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 0.563 121.101 120.500 0.063 0.000 2.280 105 R HA 0.014 4.354 4.340 -0.000 0.000 0.207 105 R C 0.475 176.797 176.300 0.037 0.000 1.043 105 R CA 0.907 57.033 56.100 0.043 0.000 1.006 105 R CB -0.321 30.007 30.300 0.046 0.000 0.885 105 R HN 0.602 nan 8.270 nan 0.000 0.467 106 E N 1.102 121.324 120.200 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 0.223 56.649 56.400 0.043 0.000 0.869 106 E CB -0.103 29.627 29.700 0.049 0.000 0.835 106 E HN 0.198 nan 8.360 nan 0.000 0.493 107 L N 1.438 122.644 121.223 -0.029 0.000 2.201 107 L HA -0.042 4.298 4.340 -0.000 0.000 0.212 107 L C 1.848 178.667 176.870 -0.085 0.000 1.105 107 L CA 1.556 56.307 54.840 -0.149 0.000 0.775 107 L CB -0.308 41.626 42.059 -0.208 0.000 0.913 107 L HN -0.015 nan 8.230 nan 0.000 0.440 108 R N 0.600 121.101 120.500 0.002 0.000 2.369 108 R HA 0.039 4.379 4.340 -0.000 0.000 0.200 108 R C 0.153 176.527 176.300 0.123 0.000 1.046 108 R CA 0.675 56.805 56.100 0.050 0.000 1.057 108 R CB -1.345 28.977 30.300 0.036 0.000 0.888 108 R HN 0.529 nan 8.270 nan 0.000 0.474 109 S N 1.806 117.621 115.700 0.190 0.000 2.887 109 S HA -0.073 4.397 4.470 -0.000 0.000 0.337 109 S C 0.226 174.944 174.600 0.198 0.000 1.209 109 S CA 0.231 58.568 58.200 0.227 0.000 1.186 109 S CB 0.156 63.557 63.200 0.335 0.000 0.925 109 S HN 0.531 nan 8.310 nan 0.000 0.522 110 E N 3.117 123.377 120.200 0.101 0.000 3.022 110 E HA -0.383 3.967 4.350 -0.000 0.000 0.210 110 E C 1.362 177.988 176.600 0.042 0.000 0.881 110 E CA 2.416 58.849 56.400 0.055 0.000 1.524 110 E CB -0.677 29.035 29.700 0.020 0.000 1.544 110 E HN 0.744 nan 8.360 nan 0.000 0.432 111 K N -0.162 120.221 120.400 -0.029 0.000 2.442 111 K HA -0.122 4.199 4.320 -0.000 0.000 0.200 111 K C 1.709 178.236 176.600 -0.122 0.000 1.045 111 K CA 1.050 57.272 56.287 -0.108 0.000 0.937 111 K CB -0.208 32.172 32.500 -0.200 0.000 0.757 111 K HN 0.112 nan 8.250 nan 0.000 0.474 112 F N -0.239 119.711 119.950 0.000 0.000 2.281 112 F HA -0.102 4.425 4.527 -0.000 0.000 0.257 112 F C 1.944 177.742 175.800 -0.003 0.000 1.220 112 F CA 0.117 58.115 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 -0.898 118.853 119.600 0.251 0.000 2.875 113 M HA -0.341 4.139 4.480 -0.000 0.000 0.171 113 M C 1.352 177.695 176.300 0.073 0.000 0.662 113 M CA 1.697 57.066 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 0.948 121.397 120.400 0.082 0.000 1.965 114 K HA 0.011 4.331 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 2.393 58.706 56.287 0.044 0.000 0.960 114 K CB -0.982 31.547 32.500 0.048 0.000 0.732 114 K HN 0.547 nan 8.250 nan 0.000 0.444 115 I N 0.871 121.449 120.570 0.014 0.000 2.191 115 I HA -0.333 3.837 4.170 -0.000 0.000 0.248 115 I C 1.930 178.020 176.117 -0.045 0.000 1.061 115 I CA 2.191 63.471 61.300 -0.034 0.000 1.329 115 I CB -0.203 37.747 38.000 -0.084 0.000 1.024 115 I HN 0.504 nan 8.210 nan 0.000 0.423 116 I N -0.946 119.604 120.570 -0.032 0.000 3.111 116 I HA -0.060 4.110 4.170 -0.000 0.000 0.272 116 I C 1.953 178.060 176.117 -0.017 0.000 1.268 116 I CA 1.182 62.464 61.300 -0.029 0.000 1.467 116 I CB -0.385 37.605 38.000 -0.017 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 0.197 174.781 174.600 -0.026 0.000 0.952 117 S CA -0.488 57.705 58.200 -0.013 0.000 0.930 117 S CB -0.672 62.525 63.200 -0.006 0.000 0.780 117 S HN 0.399 nan 8.310 nan 0.000 0.498 118 L N -1.336 119.864 121.223 -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 -0.525 54.280 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 -1.092 121.677 122.820 -0.085 0.000 2.791 119 A HA -0.108 4.212 4.320 -0.000 0.000 0.292 119 A C -1.999 175.566 177.584 -0.032 0.000 1.487 119 A CA -0.308 51.689 52.037 -0.066 0.000 0.760 119 A CB -2.577 16.393 19.000 -0.050 0.000 1.031 119 A HN 0.522 nan 8.150 nan 0.000 0.503 120 P HA 0.083 nan 4.420 nan 0.000 0.200 120 P C -0.002 177.301 177.300 0.004 0.000 0.924 120 P CA 1.723 64.815 63.100 -0.014 0.000 1.021 120 P CB -0.347 31.344 31.700 -0.015 0.000 1.047 121 E N 0.808 121.014 120.200 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 1.052 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