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 2qox_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 0.000 176.183 176.117 0.110 0.000 1.063 2 I CA 0.000 61.353 61.300 0.089 0.000 1.566 2 I CB 0.000 38.032 38.000 0.053 0.000 1.214 3 Q N 3.110 123.012 119.800 0.170 0.000 1.479 3 Q HA -0.117 4.223 4.340 -0.000 0.000 0.072 3 Q C -0.685 175.371 176.000 0.094 0.000 1.246 3 Q CA 0.683 56.591 55.803 0.175 0.000 0.195 3 Q CB 0.317 29.205 28.738 0.249 0.000 5.079 3 Q HN 0.650 nan 8.270 nan 0.000 0.297 4 E N 1.519 121.766 120.200 0.078 0.000 2.468 4 E HA -0.115 4.235 4.350 -0.000 0.000 0.263 4 E C 0.742 177.367 176.600 0.041 0.000 1.192 4 E CA 0.722 57.151 56.400 0.048 0.000 1.016 4 E CB 0.183 29.908 29.700 0.041 0.000 0.980 4 E HN 0.565 nan 8.360 nan 0.000 0.467 5 Q N -1.143 118.674 119.800 0.028 0.000 1.669 5 Q HA -0.269 4.071 4.340 -0.000 0.000 0.383 5 Q C -0.206 175.806 176.000 0.021 0.000 0.879 5 Q CA 1.799 57.615 55.803 0.021 0.000 0.787 5 Q CB -2.148 26.602 28.738 0.022 0.000 3.896 5 Q HN 0.891 nan 8.270 nan 0.000 0.687 6 T N -0.541 114.023 114.554 0.018 0.000 0.541 6 T HA -0.101 4.249 4.350 -0.000 0.000 0.774 6 T C -0.223 174.482 174.700 0.009 0.000 0.992 6 T CA 0.855 62.963 62.100 0.014 0.000 4.077 6 T CB -0.384 68.496 68.868 0.020 0.000 2.303 6 T HN 0.479 nan 8.240 nan 0.000 0.398 7 M N 2.062 121.665 119.600 0.005 0.000 1.987 7 M HA 0.380 4.860 4.480 -0.000 0.000 0.298 7 M C -0.874 175.425 176.300 -0.002 0.000 0.892 7 M CA -0.768 54.532 55.300 0.001 0.000 0.885 7 M CB 0.560 33.159 32.600 -0.001 0.000 1.469 7 M HN 0.490 nan 8.290 nan 0.000 0.389 8 L N 3.195 124.416 121.223 -0.003 0.000 2.331 8 L HA 0.331 4.671 4.340 -0.000 0.000 0.278 8 L C 1.079 177.942 176.870 -0.012 0.000 1.106 8 L CA 0.231 55.066 54.840 -0.008 0.000 0.824 8 L CB -0.023 42.030 42.059 -0.010 0.000 1.142 8 L HN 0.487 nan 8.230 nan 0.000 0.443 9 N N 1.190 119.881 118.700 -0.015 0.000 2.240 9 N HA 0.247 4.987 4.740 -0.000 0.000 0.250 9 N C -0.526 174.978 175.510 -0.009 0.000 1.316 9 N CA -0.254 52.786 53.050 -0.015 0.000 0.894 9 N CB 0.552 39.027 38.487 -0.021 0.000 1.101 9 N HN 0.244 nan 8.380 nan 0.000 0.491 10 V N -0.774 119.143 119.914 0.005 0.000 2.769 10 V HA 0.590 4.710 4.120 -0.000 0.000 0.312 10 V C 0.692 176.845 176.094 0.098 0.000 1.058 10 V CA -0.600 61.724 62.300 0.039 0.000 0.952 10 V CB 1.425 33.282 31.823 0.055 0.000 1.019 10 V HN 0.813 nan 8.190 nan 0.000 0.445 11 A N 1.825 124.713 122.820 0.113 0.000 2.508 11 A HA 0.434 4.754 4.320 -0.000 0.000 0.250 11 A C 0.309 177.950 177.584 0.095 0.000 1.208 11 A CA 0.368 52.497 52.037 0.153 0.000 0.960 11 A CB -0.096 18.903 19.000 -0.003 0.000 1.099 11 A HN 0.950 nan 8.150 nan 0.000 0.542 12 D N -1.135 119.318 120.400 0.090 0.000 2.654 12 D HA 0.448 5.088 4.640 -0.000 0.000 0.255 12 D C -0.585 175.822 176.300 0.179 0.000 1.101 12 D CA -0.798 53.147 54.000 -0.093 0.000 1.116 12 D CB 0.012 40.755 40.800 -0.095 0.000 1.348 12 D HN 0.028 nan 8.370 nan 0.000 0.609 13 N N -0.304 118.427 118.700 0.052 0.000 2.467 13 N HA 0.426 5.166 4.740 -0.000 0.000 0.262 13 N C -0.788 174.783 175.510 0.102 0.000 1.234 13 N CA 0.180 53.334 53.050 0.175 0.000 0.952 13 N CB 0.733 39.272 38.487 0.086 0.000 1.158 13 N HN 0.800 nan 8.380 nan 0.000 0.463 14 S N -0.467 115.290 115.700 0.094 0.000 3.465 14 S HA -0.039 4.431 4.470 -0.000 0.000 0.849 14 S C 0.712 175.337 174.600 0.041 0.000 1.200 14 S CA 0.154 58.383 58.200 0.049 0.000 0.947 14 S CB -1.555 61.661 63.200 0.028 0.000 0.609 14 S HN 1.963 nan 8.310 nan 0.000 0.300 15 G N 0.722 109.535 108.800 0.023 0.000 2.246 15 G HA2 0.196 4.156 3.960 -0.000 0.000 0.273 15 G HA3 0.196 4.156 3.960 -0.000 0.000 0.273 15 G C 0.752 175.663 174.900 0.017 0.000 1.055 15 G CA 0.852 45.961 45.100 0.015 0.000 0.851 15 G HN 2.344 nan 8.290 nan 0.000 0.500 16 A N -0.366 122.464 122.820 0.016 0.000 2.364 16 A HA 0.722 5.042 4.320 -0.000 0.000 0.258 16 A C 1.326 178.903 177.584 -0.011 0.000 1.131 16 A CA 1.128 53.166 52.037 0.002 0.000 0.800 16 A CB 0.190 19.177 19.000 -0.022 0.000 1.086 16 A HN 1.513 nan 8.150 nan 0.000 0.508 17 R N -2.040 118.445 120.500 -0.025 0.000 3.511 17 R HA -0.156 4.184 4.340 -0.000 0.000 0.611 17 R C -0.302 175.989 176.300 -0.015 0.000 0.244 17 R CA 0.909 56.994 56.100 -0.025 0.000 1.881 17 R CB -0.659 29.626 30.300 -0.024 0.000 0.917 17 R HN 0.933 nan 8.270 nan 0.000 0.604 18 R N -0.231 120.260 120.500 -0.015 0.000 2.442 18 R HA 0.017 4.357 4.340 -0.000 0.000 0.274 18 R C 0.072 176.367 176.300 -0.007 0.000 0.944 18 R CA 0.919 57.013 56.100 -0.010 0.000 1.097 18 R CB 0.013 30.307 30.300 -0.009 0.000 0.847 18 R HN 0.387 nan 8.270 nan 0.000 0.430 19 V N 2.475 122.386 119.914 -0.006 0.000 2.808 19 V HA 0.343 4.463 4.120 -0.000 0.000 0.308 19 V C -0.466 175.626 176.094 -0.003 0.000 1.099 19 V CA -0.917 61.380 62.300 -0.005 0.000 0.920 19 V CB 2.030 33.850 31.823 -0.006 0.000 1.014 19 V HN 0.759 nan 8.190 nan 0.000 0.425 20 M N 4.641 124.240 119.600 -0.001 0.000 2.129 20 M HA 0.538 5.018 4.480 -0.000 0.000 0.348 20 M C -0.161 176.141 176.300 0.003 0.000 1.116 20 M CA -0.328 54.973 55.300 0.002 0.000 1.022 20 M CB 0.804 33.406 32.600 0.003 0.000 1.599 20 M HN 1.016 nan 8.290 nan 0.000 0.449 21 C N 7.267 126.571 119.300 0.007 0.000 2.576 21 C HA 0.394 4.854 4.460 -0.000 0.000 0.401 21 C C 1.215 176.212 174.990 0.012 0.000 1.314 21 C CA -0.532 58.491 59.018 0.009 0.000 1.855 21 C CB -1.163 26.587 27.740 0.015 0.000 2.537 21 C HN 1.034 nan 8.230 nan 0.000 0.578 22 I N 1.105 121.680 120.570 0.008 0.000 4.082 22 I HA 0.537 4.707 4.170 -0.000 0.000 0.337 22 I C -0.050 176.071 176.117 0.007 0.000 1.352 22 I CA -0.021 61.284 61.300 0.008 0.000 1.097 22 I CB -0.355 37.647 38.000 0.004 0.000 1.048 22 I HN 0.524 nan 8.210 nan 0.000 0.393 23 K N 0.689 121.094 120.400 0.009 0.000 2.579 23 K HA 0.393 4.713 4.320 -0.000 0.000 0.257 23 K C -1.458 175.148 176.600 0.011 0.000 0.950 23 K CA -0.332 55.958 56.287 0.005 0.000 0.862 23 K CB 2.288 34.786 32.500 -0.003 0.000 1.317 23 K HN -0.085 nan 8.250 nan 0.000 0.436 24 V N 6.151 126.073 119.914 0.013 0.000 2.313 24 V HA 0.229 4.349 4.120 -0.000 0.000 0.252 24 V C -0.022 176.079 176.094 0.011 0.000 1.112 24 V CA -0.573 61.739 62.300 0.020 0.000 0.984 24 V CB -0.419 31.420 31.823 0.026 0.000 1.157 24 V HN 0.528 nan 8.190 nan 0.000 0.493 25 L N 4.184 125.417 121.223 0.016 0.000 2.500 25 L HA 0.590 4.930 4.340 -0.000 0.000 0.272 25 L C 1.112 177.996 176.870 0.023 0.000 1.149 25 L CA 0.388 55.237 54.840 0.016 0.000 0.897 25 L CB -0.223 41.849 42.059 0.021 0.000 1.178 25 L HN 0.717 nan 8.230 nan 0.000 0.473 26 G N 1.340 110.149 108.800 0.014 0.000 4.254 26 G HA2 0.418 4.378 3.960 -0.000 0.000 0.221 26 G HA3 0.418 4.378 3.960 -0.000 0.000 0.221 26 G C 0.070 174.975 174.900 0.008 0.000 0.838 26 G CA -0.015 45.095 45.100 0.018 0.000 1.093 26 G HN 1.205 nan 8.290 nan 0.000 0.761 27 G N -0.700 108.099 108.800 -0.001 0.000 2.343 27 G HA2 0.458 4.418 3.960 -0.000 0.000 0.465 27 G HA3 0.458 4.418 3.960 -0.000 0.000 0.465 27 G C -0.385 174.504 174.900 -0.018 0.000 1.282 27 G CA 0.325 45.422 45.100 -0.004 0.000 0.996 27 G HN 1.516 nan 8.290 nan 0.000 0.521 28 S N -0.159 115.536 115.700 -0.009 0.000 2.523 28 S HA 0.493 4.963 4.470 -0.000 0.000 0.275 28 S C 1.273 175.894 174.600 0.036 0.000 1.281 28 S CA 0.822 59.001 58.200 -0.036 0.000 1.050 28 S CB -0.141 63.070 63.200 0.017 0.000 0.937 28 S HN 1.339 nan 8.310 nan 0.000 0.492 29 H N 0.914 119.965 119.070 -0.032 0.000 3.612 29 H HA -0.165 4.391 4.556 0.000 0.000 0.212 29 H C 0.603 175.886 175.328 -0.076 0.000 1.041 29 H CA 1.218 57.238 56.048 -0.047 0.000 1.205 29 H CB -0.969 28.765 29.762 -0.046 0.000 1.159 29 H HN 0.705 nan 8.280 nan 0.000 0.323 30 R N 2.481 122.989 120.500 0.014 0.000 3.252 30 R HA -0.119 4.221 4.340 -0.000 0.000 0.333 30 R C 1.299 177.538 176.300 -0.103 0.000 0.722 30 R CA 0.088 56.166 56.100 -0.037 0.000 1.078 30 R CB 0.234 30.521 30.300 -0.021 0.000 0.898 30 R HN 0.187 nan 8.270 nan 0.000 0.379 31 R N 3.225 123.584 120.500 -0.234 0.000 2.264 31 R HA -0.223 4.117 4.340 -0.000 0.000 0.223 31 R C 0.517 176.543 176.300 -0.456 0.000 1.090 31 R CA 1.986 57.764 56.100 -0.536 0.000 0.857 31 R CB -0.796 28.860 30.300 -1.073 0.000 0.835 31 R HN 0.532 nan 8.270 nan 0.000 0.428 32 Y N -2.050 118.270 120.300 0.033 0.000 2.914 32 Y HA 0.695 5.245 4.550 -0.000 0.000 0.324 32 Y C -0.261 175.657 175.900 0.031 0.000 1.280 32 Y CA -1.334 56.784 58.100 0.030 0.000 1.133 32 Y CB 0.649 39.126 38.460 0.029 0.000 1.395 32 Y HN 0.322 nan 8.280 nan 0.000 0.645 33 A N -0.646 122.312 122.820 0.229 0.000 2.518 33 A HA 0.660 4.980 4.320 -0.000 0.000 0.295 33 A C -0.479 177.174 177.584 0.115 0.000 1.052 33 A CA 0.115 52.232 52.037 0.134 0.000 0.824 33 A CB 0.571 19.626 19.000 0.092 0.000 1.325 33 A HN 1.110 nan 8.150 nan 0.000 0.394 34 G N 0.132 108.996 108.800 0.106 0.000 3.340 34 G HA2 0.765 4.725 3.960 -0.000 0.000 0.176 34 G HA3 0.765 4.725 3.960 -0.000 0.000 0.176 34 G C 1.173 176.128 174.900 0.091 0.000 1.103 34 G CA 0.835 45.990 45.100 0.092 0.000 0.779 34 G HN 2.194 nan 8.290 nan 0.000 0.673 35 V N -1.371 118.605 119.914 0.103 0.000 0.676 35 V HA -0.174 3.946 4.120 -0.000 0.000 0.092 35 V C 1.231 177.387 176.094 0.103 0.000 1.105 35 V CA 2.409 64.777 62.300 0.113 0.000 3.165 35 V CB -1.685 30.200 31.823 0.103 0.000 0.372 35 V HN 2.511 nan 8.190 nan 0.000 0.345 36 G N 1.912 110.776 108.800 0.107 0.000 4.193 36 G HA2 0.546 4.506 3.960 -0.000 0.000 0.265 36 G HA3 0.546 4.506 3.960 -0.000 0.000 0.265 36 G C -1.129 173.867 174.900 0.159 0.000 3.257 36 G CA 0.161 45.325 45.100 0.107 0.000 0.596 36 G HN 0.852 nan 8.290 nan 0.000 0.281 37 D N 1.661 122.126 120.400 0.108 0.000 2.350 37 D HA 0.437 5.077 4.640 -0.000 0.000 0.238 37 D C 1.198 177.538 176.300 0.067 0.000 0.989 37 D CA -0.647 53.431 54.000 0.130 0.000 0.921 37 D CB 2.159 43.021 40.800 0.104 0.000 1.297 37 D HN 0.347 nan 8.370 nan 0.000 0.490 38 I N -1.376 119.246 120.570 0.087 0.000 2.892 38 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 38 I C -0.369 175.761 176.117 0.022 0.000 1.205 38 I CA 0.227 61.546 61.300 0.032 0.000 1.409 38 I CB 0.050 38.089 38.000 0.065 0.000 1.367 38 I HN 0.186 nan 8.210 nan 0.000 0.597 39 I N 3.326 123.897 120.570 0.001 0.000 2.722 39 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 39 I C -0.321 175.794 176.117 -0.002 0.000 1.267 39 I CA -0.868 60.435 61.300 0.005 0.000 1.036 39 I CB 1.934 39.938 38.000 0.006 0.000 1.281 39 I HN 0.589 nan 8.210 nan 0.000 0.423 40 K N 5.321 125.722 120.400 0.002 0.000 2.310 40 K HA 0.536 4.856 4.320 -0.000 0.000 0.290 40 K C -0.753 175.846 176.600 -0.001 0.000 1.077 40 K CA 0.200 56.487 56.287 -0.001 0.000 0.922 40 K CB 0.388 32.888 32.500 -0.000 0.000 1.057 40 K HN 0.569 nan 8.250 nan 0.000 0.479 41 I N 1.518 122.085 120.570 -0.005 0.000 2.957 41 I HA 0.450 4.620 4.170 -0.000 0.000 0.310 41 I C -0.912 175.203 176.117 -0.005 0.000 1.063 41 I CA -0.377 60.920 61.300 -0.004 0.000 1.033 41 I CB 2.445 40.441 38.000 -0.008 0.000 1.230 41 I HN 0.435 nan 8.210 nan 0.000 0.447 42 T N 6.119 120.671 114.554 -0.003 0.000 2.963 42 T HA 0.471 4.821 4.350 -0.000 0.000 0.328 42 T C -0.126 174.572 174.700 -0.003 0.000 1.048 42 T CA -0.281 61.817 62.100 -0.003 0.000 1.033 42 T CB 0.264 69.132 68.868 -0.002 0.000 1.010 42 T HN 0.322 nan 8.240 nan 0.000 0.469 43 I N 4.248 124.815 120.570 -0.004 0.000 3.209 43 I HA -0.104 4.066 4.170 -0.000 0.000 0.288 43 I C 1.700 177.815 176.117 -0.003 0.000 1.182 43 I CA 0.217 61.515 61.300 -0.003 0.000 1.472 43 I CB 0.142 38.140 38.000 -0.003 0.000 1.515 43 I HN 0.450 nan 8.210 nan 0.000 0.646 44 K N 4.308 124.706 120.400 -0.003 0.000 2.098 44 K HA -0.041 4.279 4.320 -0.000 0.000 0.203 44 K C 1.635 178.233 176.600 -0.004 0.000 1.051 44 K CA 1.004 57.290 56.287 -0.003 0.000 0.957 44 K CB 0.236 32.734 32.500 -0.003 0.000 0.738 44 K HN 0.532 nan 8.250 nan 0.000 0.447 45 E N 0.391 120.588 120.200 -0.005 0.000 2.057 45 E HA 0.077 4.427 4.350 -0.000 0.000 0.190 45 E C 0.560 177.156 176.600 -0.006 0.000 0.969 45 E CA 0.612 57.008 56.400 -0.007 0.000 0.812 45 E CB -0.098 29.596 29.700 -0.010 0.000 0.777 45 E HN 0.199 nan 8.360 nan 0.000 0.455 46 A N 0.668 123.486 122.820 -0.005 0.000 6.131 46 A HA -0.258 4.062 4.320 -0.000 0.000 0.421 46 A C 0.080 177.662 177.584 -0.004 0.000 1.585 46 A CA 0.809 52.844 52.037 -0.003 0.000 0.641 46 A CB -1.294 17.705 19.000 -0.002 0.000 2.282 46 A HN 0.266 nan 8.150 nan 0.000 0.449 47 I N 1.343 121.912 120.570 -0.001 0.000 2.822 47 I HA 0.439 4.609 4.170 -0.000 0.000 0.312 47 I C -0.657 175.458 176.117 -0.003 0.000 1.011 47 I CA -2.006 59.292 61.300 -0.003 0.000 1.105 47 I CB 1.930 39.932 38.000 0.003 0.000 1.291 47 I HN 0.723 nan 8.210 nan 0.000 0.474 48 P HA -0.137 nan 4.420 nan 0.000 0.216 48 P C 0.475 177.775 177.300 -0.001 0.000 1.150 48 P CA 1.690 64.788 63.100 -0.004 0.000 0.843 48 P CB 0.434 32.131 31.700 -0.005 0.000 0.787 49 R N -1.701 118.800 120.500 0.001 0.000 2.314 49 R HA 0.465 4.805 4.340 -0.000 0.000 0.121 49 R C 1.232 177.535 176.300 0.006 0.000 1.756 49 R CA 0.182 56.284 56.100 0.003 0.000 1.493 49 R CB -0.958 29.344 30.300 0.004 0.000 1.271 49 R HN 0.126 nan 8.270 nan 0.000 0.460 50 G N 1.332 110.137 108.800 0.010 0.000 2.601 50 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.261 50 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.261 50 G C -0.116 174.790 174.900 0.009 0.000 1.289 50 G CA 0.589 45.697 45.100 0.013 0.000 0.920 50 G HN 0.383 nan 8.290 nan 0.000 0.571 51 K N -0.501 119.904 120.400 0.009 0.000 2.537 51 K HA 0.505 4.825 4.320 -0.000 0.000 0.206 51 K C -0.166 176.435 176.600 0.002 0.000 1.041 51 K CA 0.573 56.862 56.287 0.004 0.000 1.090 51 K CB 0.123 32.624 32.500 0.002 0.000 0.833 51 K HN 1.280 nan 8.250 nan 0.000 0.493 52 V N -0.381 119.535 119.914 0.003 0.000 2.775 52 V HA 0.307 4.427 4.120 -0.000 0.000 0.295 52 V C -0.858 175.238 176.094 0.002 0.000 1.226 52 V CA -1.306 60.994 62.300 0.001 0.000 0.934 52 V CB 1.072 32.896 31.823 0.001 0.000 1.056 52 V HN 0.188 nan 8.190 nan 0.000 0.436 53 K N 3.273 123.673 120.400 0.000 0.000 2.240 53 K HA 0.677 4.997 4.320 -0.000 0.000 0.237 53 K C 0.010 176.609 176.600 -0.001 0.000 1.027 53 K CA -1.022 55.265 56.287 -0.000 0.000 0.937 53 K CB 1.054 33.554 32.500 -0.001 0.000 1.171 53 K HN 0.657 nan 8.250 nan 0.000 0.479 54 K N -0.506 119.893 120.400 -0.002 0.000 2.234 54 K HA 0.085 4.405 4.320 -0.000 0.000 0.251 54 K C 0.979 177.578 176.600 -0.002 0.000 1.011 54 K CA 0.690 56.976 56.287 -0.002 0.000 0.889 54 K CB -0.592 31.906 32.500 -0.003 0.000 1.011 54 K HN 0.973 nan 8.250 nan 0.000 0.505 55 G N -0.021 108.778 108.800 -0.002 0.000 2.480 55 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.246 55 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.246 55 G C -0.178 174.721 174.900 -0.002 0.000 1.073 55 G CA 0.616 45.715 45.100 -0.002 0.000 0.643 55 G HN 0.779 nan 8.290 nan 0.000 0.525 56 D N 0.856 121.255 120.400 -0.002 0.000 2.571 56 D HA 0.307 4.947 4.640 -0.000 0.000 0.231 56 D C 0.589 176.887 176.300 -0.004 0.000 1.133 56 D CA 0.821 54.819 54.000 -0.003 0.000 0.862 56 D CB 1.345 42.143 40.800 -0.003 0.000 1.179 56 D HN 0.292 nan 8.370 nan 0.000 0.474 57 V N 3.928 123.840 119.914 -0.004 0.000 2.513 57 V HA 0.694 4.814 4.120 -0.000 0.000 0.299 57 V C 0.492 176.583 176.094 -0.006 0.000 1.035 57 V CA -0.611 61.686 62.300 -0.004 0.000 0.889 57 V CB 1.506 33.327 31.823 -0.003 0.000 0.988 57 V HN 0.484 nan 8.190 nan 0.000 0.440 58 L N 1.939 123.158 121.223 -0.007 0.000 3.119 58 L HA 0.690 5.030 4.340 -0.000 0.000 0.283 58 L C -1.328 175.534 176.870 -0.012 0.000 1.028 58 L CA -1.276 53.559 54.840 -0.010 0.000 0.975 58 L CB 2.205 44.256 42.059 -0.013 0.000 1.543 58 L HN 0.607 nan 8.230 nan 0.000 0.390 59 K N 0.838 121.229 120.400 -0.016 0.000 2.139 59 K HA 0.978 5.298 4.320 -0.000 0.000 0.243 59 K C -0.820 175.757 176.600 -0.039 0.000 0.983 59 K CA -0.490 55.785 56.287 -0.019 0.000 0.890 59 K CB 2.089 34.583 32.500 -0.010 0.000 1.090 59 K HN 0.948 nan 8.250 nan 0.000 0.445 60 A N 0.484 123.274 122.820 -0.049 0.000 2.577 60 A HA 0.417 4.737 4.320 -0.000 0.000 0.297 60 A C -1.009 176.513 177.584 -0.103 0.000 1.060 60 A CA -0.946 51.040 52.037 -0.085 0.000 0.697 60 A CB 1.283 20.243 19.000 -0.066 0.000 1.281 60 A HN 0.653 nan 8.150 nan 0.000 0.402 61 V N 1.065 120.866 119.914 -0.189 0.000 2.432 61 V HA 0.683 4.803 4.120 -0.000 0.000 0.275 61 V C 0.563 176.576 176.094 -0.136 0.000 1.043 61 V CA -0.677 61.501 62.300 -0.204 0.000 0.925 61 V CB 0.573 32.092 31.823 -0.506 0.000 0.985 61 V HN 0.854 nan 8.190 nan 0.000 0.466 62 V N 4.348 124.226 119.914 -0.061 0.000 3.432 62 V HA 0.217 4.337 4.120 -0.000 0.000 0.304 62 V C 1.086 177.148 176.094 -0.052 0.000 1.107 62 V CA 0.513 62.788 62.300 -0.041 0.000 1.153 62 V CB 1.026 32.852 31.823 0.004 0.000 1.072 62 V HN 0.865 nan 8.190 nan 0.000 0.485 63 V N 0.893 120.763 119.914 -0.073 0.000 3.837 63 V HA 0.221 4.341 4.120 -0.000 0.000 0.182 63 V C 0.465 176.440 176.094 -0.199 0.000 1.356 63 V CA -0.063 62.171 62.300 -0.110 0.000 1.260 63 V CB 0.261 31.992 31.823 -0.153 0.000 1.287 63 V HN 0.720 nan 8.190 nan 0.000 0.572 64 R N 2.028 122.320 120.500 -0.346 0.000 2.346 64 R HA 0.456 4.796 4.340 -0.000 0.000 0.309 64 R C -0.088 176.165 176.300 -0.078 0.000 1.119 64 R CA 0.191 55.894 56.100 -0.663 0.000 1.112 64 R CB 1.128 30.785 30.300 -1.073 0.000 1.132 64 R HN 0.475 nan 8.270 nan 0.000 0.538 65 T N 0.176 114.854 114.554 0.207 0.000 2.761 65 T HA 0.091 4.441 4.350 -0.000 0.000 0.296 65 T C 1.211 176.065 174.700 0.257 0.000 0.934 65 T CA -0.558 61.656 62.100 0.189 0.000 1.091 65 T CB 0.894 69.854 68.868 0.154 0.000 0.896 65 T HN 0.561 nan 8.240 nan 0.000 0.515 66 K N 3.356 123.850 120.400 0.156 0.000 2.281 66 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 66 K C 2.153 178.798 176.600 0.075 0.000 1.046 66 K CA 1.070 57.433 56.287 0.126 0.000 0.938 66 K CB -0.001 32.540 32.500 0.067 0.000 0.737 66 K HN 0.513 nan 8.250 nan 0.000 0.458 67 K N 0.002 120.437 120.400 0.058 0.000 1.984 67 K HA -0.024 4.296 4.320 -0.000 0.000 0.209 67 K C 0.594 177.202 176.600 0.013 0.000 1.046 67 K CA 1.784 58.082 56.287 0.019 0.000 0.934 67 K CB -0.195 32.308 32.500 0.005 0.000 0.717 67 K HN 0.339 nan 8.250 nan 0.000 0.438 68 G N -1.015 107.807 108.800 0.037 0.000 2.355 68 G HA2 0.084 4.044 3.960 -0.000 0.000 0.619 68 G HA3 0.084 4.044 3.960 -0.000 0.000 0.619 68 G C -1.617 173.291 174.900 0.014 0.000 1.337 68 G CA -0.451 44.642 45.100 -0.012 0.000 0.993 68 G HN 0.153 nan 8.290 nan 0.000 0.599 69 V N 0.117 120.021 119.914 -0.015 0.000 3.048 69 V HA 0.940 5.060 4.120 -0.000 0.000 0.303 69 V C 0.131 176.218 176.094 -0.011 0.000 1.214 69 V CA -0.390 61.918 62.300 0.013 0.000 0.984 69 V CB 2.115 33.971 31.823 0.055 0.000 1.054 69 V HN 1.531 nan 8.190 nan 0.000 0.430 70 R N 2.260 122.762 120.500 0.002 0.000 2.906 70 R HA 0.895 5.235 4.340 -0.000 0.000 0.258 70 R C -1.229 175.074 176.300 0.006 0.000 1.156 70 R CA -1.150 54.947 56.100 -0.005 0.000 0.996 70 R CB 1.893 32.187 30.300 -0.010 0.000 1.259 70 R HN 0.477 nan 8.270 nan 0.000 0.462 71 R N -0.981 119.520 120.500 0.002 0.000 2.752 71 R HA 0.330 4.670 4.340 -0.000 0.000 0.271 71 R C -2.262 174.039 176.300 0.002 0.000 1.026 71 R CA -2.185 53.919 56.100 0.005 0.000 0.901 71 R CB 1.132 31.436 30.300 0.007 0.000 1.243 71 R HN 0.472 nan 8.270 nan 0.000 0.463 72 P HA -0.356 nan 4.420 nan 0.000 0.223 72 P C 0.770 178.070 177.300 -0.000 0.000 0.913 72 P CA 2.413 65.514 63.100 0.002 0.000 1.058 72 P CB -0.179 31.522 31.700 0.002 0.000 0.714 73 D N -1.319 119.080 120.400 -0.001 0.000 2.292 73 D HA -0.219 4.421 4.640 -0.000 0.000 0.205 73 D C 1.546 177.844 176.300 -0.005 0.000 0.994 73 D CA 2.083 56.081 54.000 -0.003 0.000 0.897 73 D CB -0.886 39.911 40.800 -0.004 0.000 0.907 73 D HN 0.487 nan 8.370 nan 0.000 0.467 74 G N 0.090 108.887 108.800 -0.005 0.000 2.284 74 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.230 74 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.230 74 G C 0.432 175.325 174.900 -0.011 0.000 1.021 74 G CA 0.785 45.882 45.100 -0.006 0.000 0.619 74 G HN 1.013 nan 8.290 nan 0.000 0.510 75 S N 0.073 115.765 115.700 -0.014 0.000 2.558 75 S HA 0.545 5.015 4.470 -0.000 0.000 0.288 75 S C 0.239 174.822 174.600 -0.028 0.000 1.318 75 S CA 0.376 58.563 58.200 -0.021 0.000 1.056 75 S CB 1.854 65.042 63.200 -0.021 0.000 0.853 75 S HN 1.350 nan 8.310 nan 0.000 0.505 76 V N 3.357 123.247 119.914 -0.040 0.000 2.914 76 V HA 0.612 4.732 4.120 -0.000 0.000 0.314 76 V C -0.189 175.849 176.094 -0.093 0.000 1.084 76 V CA -0.984 61.282 62.300 -0.055 0.000 0.963 76 V CB 1.637 33.432 31.823 -0.048 0.000 1.025 76 V HN 0.946 nan 8.190 nan 0.000 0.432 77 I N 3.301 123.789 120.570 -0.137 0.000 2.545 77 I HA 0.740 4.910 4.170 -0.000 0.000 0.292 77 I C -0.460 175.433 176.117 -0.373 0.000 1.040 77 I CA -0.659 60.490 61.300 -0.251 0.000 1.068 77 I CB 1.997 39.835 38.000 -0.271 0.000 1.251 77 I HN 0.726 nan 8.210 nan 0.000 0.424 78 R N 4.762 124.987 120.500 -0.458 0.000 2.508 78 R HA 0.501 4.841 4.340 -0.000 0.000 0.283 78 R C -1.944 174.130 176.300 -0.377 0.000 1.120 78 R CA -0.703 55.143 56.100 -0.423 0.000 0.958 78 R CB 0.787 30.996 30.300 -0.152 0.000 1.215 78 R HN 0.280 nan 8.270 nan 0.000 0.427 79 F N 1.797 121.750 119.950 0.006 0.000 2.420 79 F HA 0.203 4.730 4.527 0.000 0.000 0.352 79 F C 0.721 176.522 175.800 0.003 0.000 1.108 79 F CA -1.429 56.575 58.000 0.006 0.000 1.162 79 F CB 0.713 39.719 39.000 0.010 0.000 1.118 79 F HN 0.526 nan 8.300 nan 0.000 0.510 80 D N 0.944 121.441 120.400 0.161 0.000 2.767 80 D HA 0.391 5.031 4.640 -0.000 0.000 0.231 80 D C 0.273 176.627 176.300 0.089 0.000 1.105 80 D CA -0.245 53.812 54.000 0.095 0.000 1.024 80 D CB -0.055 40.777 40.800 0.053 0.000 1.123 80 D HN 0.817 nan 8.370 nan 0.000 0.470 81 G N 0.905 109.769 108.800 0.107 0.000 1.930 81 G HA2 0.017 3.977 3.960 -0.000 0.000 0.286 81 G HA3 0.017 3.977 3.960 -0.000 0.000 0.286 81 G C -0.722 174.197 174.900 0.033 0.000 2.113 81 G CA -1.030 44.103 45.100 0.056 0.000 0.875 81 G HN 0.114 nan 8.290 nan 0.000 0.543 82 N N 0.270 118.984 118.700 0.022 0.000 2.416 82 N HA 0.590 5.330 4.740 -0.000 0.000 0.246 82 N C 0.376 175.865 175.510 -0.034 0.000 1.260 82 N CA 1.239 54.290 53.050 0.000 0.000 0.897 82 N CB 1.753 40.245 38.487 0.008 0.000 1.110 82 N HN 1.251 nan 8.380 nan 0.000 0.439 83 A N -0.375 122.411 122.820 -0.058 0.000 2.567 83 A HA 0.581 4.901 4.320 -0.000 0.000 0.291 83 A C -0.823 176.718 177.584 -0.071 0.000 1.048 83 A CA -0.747 51.251 52.037 -0.065 0.000 0.661 83 A CB 0.341 19.288 19.000 -0.089 0.000 1.288 83 A HN 0.907 nan 8.150 nan 0.000 0.424 84 C N -1.208 118.058 119.300 -0.058 0.000 3.316 84 C HA 0.917 5.377 4.460 -0.000 0.000 0.360 84 C C -1.298 173.651 174.990 -0.068 0.000 1.560 84 C CA -0.638 58.339 59.018 -0.067 0.000 1.229 84 C CB 0.961 28.669 27.740 -0.053 0.000 1.823 84 C HN 1.312 nan 8.230 nan 0.000 0.440 85 V N 2.366 122.224 119.914 -0.094 0.000 2.419 85 V HA 0.382 4.502 4.120 -0.000 0.000 0.287 85 V C -0.067 175.965 176.094 -0.103 0.000 1.017 85 V CA -0.224 62.016 62.300 -0.100 0.000 0.844 85 V CB 1.239 32.978 31.823 -0.139 0.000 1.011 85 V HN 0.864 nan 8.190 nan 0.000 0.429 86 L N 5.352 126.534 121.223 -0.067 0.000 2.565 86 L HA 0.488 4.828 4.340 -0.000 0.000 0.275 86 L C -0.028 176.801 176.870 -0.069 0.000 1.137 86 L CA 0.177 54.982 54.840 -0.059 0.000 0.915 86 L CB -0.498 41.541 42.059 -0.032 0.000 1.232 86 L HN 0.637 nan 8.230 nan 0.000 0.473 87 L N 1.402 122.575 121.223 -0.085 0.000 2.334 87 L HA 0.494 4.834 4.340 -0.000 0.000 0.275 87 L C 0.243 177.085 176.870 -0.048 0.000 1.036 87 L CA -0.640 54.152 54.840 -0.080 0.000 0.807 87 L CB 1.392 43.378 42.059 -0.122 0.000 1.231 87 L HN 0.698 nan 8.230 nan 0.000 0.438 88 N N 2.547 121.227 118.700 -0.033 0.000 2.294 88 N HA -0.152 4.588 4.740 -0.000 0.000 0.263 88 N C 0.617 176.119 175.510 -0.012 0.000 1.281 88 N CA 0.479 53.517 53.050 -0.018 0.000 0.846 88 N CB 0.437 38.917 38.487 -0.012 0.000 1.061 88 N HN 1.009 nan 8.380 nan 0.000 0.478 89 N N 3.508 122.203 118.700 -0.009 0.000 2.006 89 N HA -0.267 4.473 4.740 -0.000 0.000 0.193 89 N C 0.970 176.483 175.510 0.005 0.000 1.090 89 N CA 1.545 54.593 53.050 -0.003 0.000 0.883 89 N CB -0.147 38.338 38.487 -0.003 0.000 1.063 89 N HN 0.711 nan 8.380 nan 0.000 0.430 90 N N -0.133 118.569 118.700 0.004 0.000 2.659 90 N HA -0.094 4.646 4.740 -0.000 0.000 0.194 90 N C 0.318 175.834 175.510 0.010 0.000 1.140 90 N CA 0.956 54.010 53.050 0.007 0.000 0.936 90 N CB -0.093 38.396 38.487 0.005 0.000 0.970 90 N HN 0.160 nan 8.380 nan 0.000 0.449 91 S N -1.014 114.693 115.700 0.011 0.000 2.817 91 S HA 0.086 4.556 4.470 -0.000 0.000 0.262 91 S C -0.392 174.221 174.600 0.022 0.000 1.051 91 S CA -0.502 57.707 58.200 0.014 0.000 1.185 91 S CB 1.164 64.369 63.200 0.008 0.000 1.152 91 S HN 0.217 nan 8.310 nan 0.000 0.653 92 E N 1.235 121.448 120.200 0.022 0.000 4.788 92 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 92 E C -0.541 176.065 176.600 0.010 0.000 1.477 92 E CA 0.803 57.221 56.400 0.030 0.000 2.443 92 E CB -0.898 28.852 29.700 0.085 0.000 2.075 92 E HN 0.311 nan 8.360 nan 0.000 0.466 93 Q N -1.618 118.190 119.800 0.013 0.000 3.246 93 Q HA -0.131 4.209 4.340 -0.000 0.000 0.025 93 Q C -2.319 173.650 176.000 -0.052 0.000 1.717 93 Q CA 1.222 57.019 55.803 -0.009 0.000 0.236 93 Q CB -1.745 27.004 28.738 0.017 0.000 0.610 93 Q HN 0.508 nan 8.270 nan 0.000 0.322 94 P HA -0.032 nan 4.420 nan 0.000 0.261 94 P C 0.679 177.945 177.300 -0.056 0.000 1.183 94 P CA 0.103 63.156 63.100 -0.080 0.000 0.761 94 P CB 0.335 31.982 31.700 -0.089 0.000 0.785 95 I N 3.274 123.813 120.570 -0.052 0.000 2.928 95 I HA 0.065 4.235 4.170 -0.000 0.000 0.266 95 I C 1.220 177.316 176.117 -0.035 0.000 1.234 95 I CA 0.943 62.222 61.300 -0.035 0.000 1.483 95 I CB -0.499 37.484 38.000 -0.028 0.000 1.097 95 I HN 0.425 nan 8.210 nan 0.000 0.455 96 G N -1.474 107.296 108.800 -0.049 0.000 2.795 96 G HA2 0.466 4.426 3.960 -0.000 0.000 0.267 96 G HA3 0.466 4.426 3.960 -0.000 0.000 0.267 96 G C 0.483 175.339 174.900 -0.073 0.000 1.362 96 G CA 0.467 45.535 45.100 -0.053 0.000 1.048 96 G HN 0.246 nan 8.290 nan 0.000 0.547 97 T N -1.630 112.870 114.554 -0.091 0.000 3.397 97 T HA 0.258 4.608 4.350 -0.000 0.000 0.233 97 T C 0.659 175.258 174.700 -0.168 0.000 0.969 97 T CA -0.441 61.599 62.100 -0.100 0.000 1.316 97 T CB 0.044 68.873 68.868 -0.065 0.000 1.175 97 T HN 0.230 nan 8.240 nan 0.000 0.381 98 R N 1.831 122.204 120.500 -0.211 0.000 2.404 98 R HA 0.418 4.758 4.340 -0.000 0.000 0.315 98 R C -0.942 174.931 176.300 -0.712 0.000 1.032 98 R CA -0.293 55.601 56.100 -0.343 0.000 0.992 98 R CB -0.413 29.734 30.300 -0.254 0.000 0.959 98 R HN 0.361 nan 8.270 nan 0.000 0.428 99 I N 4.463 124.694 120.570 -0.564 0.000 2.385 99 I HA 0.299 4.469 4.170 -0.000 0.000 0.294 99 I C 0.107 175.864 176.117 -0.600 0.000 0.988 99 I CA -0.510 60.432 61.300 -0.597 0.000 1.265 99 I CB 0.589 38.426 38.000 -0.272 0.000 1.388 99 I HN 0.344 nan 8.210 nan 0.000 0.480 100 F N 3.004 122.930 119.950 -0.041 0.000 2.497 100 F HA 0.777 5.304 4.527 -0.000 0.000 0.331 100 F C 1.001 176.768 175.800 -0.055 0.000 1.060 100 F CA -0.773 57.204 58.000 -0.039 0.000 0.989 100 F CB 0.890 39.868 39.000 -0.037 0.000 1.245 100 F HN 0.678 nan 8.300 nan 0.000 0.486 101 G N 1.584 110.475 108.800 0.152 0.000 2.801 101 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.686 101 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.686 101 G C -2.977 171.923 174.900 0.001 0.000 1.507 101 G CA -1.323 43.804 45.100 0.045 0.000 0.980 101 G HN 0.527 nan 8.290 nan 0.000 0.589 102 P HA 0.469 nan 4.420 nan 0.000 0.272 102 P C 0.784 178.069 177.300 -0.025 0.000 1.240 102 P CA 0.395 63.517 63.100 0.037 0.000 0.791 102 P CB 1.269 33.054 31.700 0.141 0.000 0.978 103 V N -1.498 118.438 119.914 0.037 0.000 4.247 103 V HA 0.815 4.935 4.120 -0.000 0.000 0.284 103 V C -0.145 176.038 176.094 0.148 0.000 1.349 103 V CA -0.462 61.855 62.300 0.029 0.000 0.885 103 V CB 0.660 32.496 31.823 0.022 0.000 1.296 103 V HN 0.692 nan 8.190 nan 0.000 0.458 104 T N -0.493 114.138 114.554 0.129 0.000 2.956 104 T HA 0.450 4.800 4.350 -0.000 0.000 0.312 104 T C 0.475 175.236 174.700 0.101 0.000 1.151 104 T CA -0.513 61.679 62.100 0.154 0.000 1.024 104 T CB 1.929 70.918 68.868 0.202 0.000 1.140 104 T HN 0.956 nan 8.240 nan 0.000 0.473 105 R N 1.022 121.571 120.500 0.082 0.000 2.355 105 R HA -0.112 4.228 4.340 -0.000 0.000 0.219 105 R C 0.564 176.899 176.300 0.058 0.000 1.107 105 R CA 1.169 57.305 56.100 0.059 0.000 1.021 105 R CB -0.674 29.652 30.300 0.044 0.000 0.852 105 R HN 0.619 nan 8.270 nan 0.000 0.475 106 E N 1.363 121.607 120.200 0.073 0.000 2.047 106 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 106 E C 1.655 178.302 176.600 0.079 0.000 0.987 106 E CA 0.944 57.387 56.400 0.071 0.000 0.799 106 E CB -0.333 29.420 29.700 0.087 0.000 0.752 106 E HN 0.229 nan 8.360 nan 0.000 0.449 107 L N 1.032 122.322 121.223 0.111 0.000 2.721 107 L HA -0.043 4.297 4.340 -0.000 0.000 0.241 107 L C 1.840 178.777 176.870 0.110 0.000 1.168 107 L CA 0.814 55.750 54.840 0.161 0.000 0.866 107 L CB -0.834 41.333 42.059 0.180 0.000 0.996 107 L HN 0.070 nan 8.230 nan 0.000 0.451 108 R N 0.556 121.093 120.500 0.061 0.000 2.357 108 R HA -0.009 4.331 4.340 -0.000 0.000 0.202 108 R C 0.898 177.200 176.300 0.004 0.000 1.047 108 R CA 0.517 56.639 56.100 0.036 0.000 1.034 108 R CB -0.520 29.796 30.300 0.026 0.000 0.875 108 R HN 0.418 nan 8.270 nan 0.000 0.473 109 S N 0.420 116.104 115.700 -0.026 0.000 2.573 109 S HA -0.060 4.410 4.470 -0.000 0.000 0.297 109 S C 0.388 174.933 174.600 -0.090 0.000 1.280 109 S CA -0.264 57.877 58.200 -0.098 0.000 1.061 109 S CB 1.062 64.124 63.200 -0.229 0.000 0.812 109 S HN 0.454 nan 8.310 nan 0.000 0.500 110 E N 1.686 121.838 120.200 -0.079 0.000 2.526 110 E HA -0.086 4.264 4.350 -0.000 0.000 0.206 110 E C 1.373 177.934 176.600 -0.065 0.000 1.139 110 E CA 0.690 57.058 56.400 -0.054 0.000 0.913 110 E CB 0.065 29.739 29.700 -0.044 0.000 0.868 110 E HN 0.647 nan 8.360 nan 0.000 0.564 111 K N -0.859 119.464 120.400 -0.129 0.000 2.267 111 K HA 0.067 4.387 4.320 -0.000 0.000 0.213 111 K C 1.606 178.242 176.600 0.061 0.000 1.060 111 K CA 0.533 56.744 56.287 -0.127 0.000 0.935 111 K CB -0.619 31.660 32.500 -0.368 0.000 1.096 111 K HN 0.184 nan 8.250 nan 0.000 0.468 112 F N 2.247 122.195 119.950 -0.004 0.000 2.748 112 F HA 0.114 4.641 4.527 0.000 0.000 0.299 112 F C 2.350 178.144 175.800 -0.010 0.000 1.154 112 F CA -0.289 57.706 58.000 -0.008 0.000 1.446 112 F CB -0.327 38.669 39.000 -0.006 0.000 1.112 112 F HN -0.138 nan 8.300 nan 0.000 0.584 113 M N 0.825 120.513 119.600 0.146 0.000 2.186 113 M HA -0.384 4.096 4.480 -0.000 0.000 0.249 113 M C 2.317 178.656 176.300 0.066 0.000 1.081 113 M CA 2.118 57.466 55.300 0.080 0.000 1.072 113 M CB -0.925 31.699 32.600 0.040 0.000 1.318 113 M HN 0.086 nan 8.290 nan 0.000 0.405 114 K N 0.629 121.069 120.400 0.066 0.000 2.144 114 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 114 K C 1.497 178.105 176.600 0.013 0.000 1.047 114 K CA 1.793 58.101 56.287 0.034 0.000 0.927 114 K CB -0.532 31.989 32.500 0.035 0.000 0.716 114 K HN 0.562 nan 8.250 nan 0.000 0.454 115 I N 0.249 120.832 120.570 0.022 0.000 2.296 115 I HA -0.101 4.069 4.170 -0.000 0.000 0.242 115 I C 2.063 178.173 176.117 -0.011 0.000 1.087 115 I CA 1.129 62.419 61.300 -0.017 0.000 1.393 115 I CB -0.161 37.815 38.000 -0.040 0.000 1.093 115 I HN 0.342 nan 8.210 nan 0.000 0.421 116 I N 0.128 120.710 120.570 0.020 0.000 2.399 116 I HA -0.234 3.936 4.170 -0.000 0.000 0.254 116 I C 2.005 178.128 176.117 0.009 0.000 1.146 116 I CA 1.714 63.026 61.300 0.020 0.000 1.412 116 I CB -0.925 37.101 38.000 0.042 0.000 1.076 116 I HN 0.266 nan 8.210 nan 0.000 0.432 117 S N 0.565 116.269 115.700 0.007 0.000 2.894 117 S HA 0.266 4.736 4.470 -0.000 0.000 0.231 117 S C 0.237 174.830 174.600 -0.012 0.000 0.971 117 S CA -0.100 58.100 58.200 0.001 0.000 1.005 117 S CB -1.016 62.185 63.200 0.003 0.000 0.799 117 S HN 0.354 nan 8.310 nan 0.000 0.527 118 L N 0.365 121.575 121.223 -0.022 0.000 2.334 118 L HA 0.696 5.036 4.340 -0.000 0.000 0.273 118 L C 1.357 178.211 176.870 -0.026 0.000 1.013 118 L CA -0.040 54.778 54.840 -0.037 0.000 0.816 118 L CB 0.810 42.826 42.059 -0.072 0.000 1.278 118 L HN 0.120 nan 8.230 nan 0.000 0.431 119 A N 2.688 125.494 122.820 -0.024 0.000 1.886 119 A HA -0.290 4.030 4.320 -0.000 0.000 0.240 119 A C -0.498 177.088 177.584 0.004 0.000 1.875 119 A CA 2.500 54.533 52.037 -0.008 0.000 0.760 119 A CB -2.590 16.407 19.000 -0.006 0.000 0.849 119 A HN 0.818 nan 8.150 nan 0.000 0.505 120 P HA -0.223 nan 4.420 nan 0.000 0.255 120 P C 0.882 178.201 177.300 0.032 0.000 0.840 120 P CA 2.003 65.114 63.100 0.018 0.000 1.096 120 P CB -0.068 31.633 31.700 0.002 0.000 0.790 121 E N -3.027 117.197 120.200 0.040 0.000 3.240 121 E HA 0.260 4.610 4.350 -0.000 0.000 0.103 121 E C -0.111 176.520 176.600 0.052 0.000 1.246 121 E CA -0.711 55.719 56.400 0.050 0.000 0.790 121 E CB 0.025 29.767 29.700 0.070 0.000 2.027 121 E HN -0.087 nan 8.360 nan 0.000 0.511 122 V N 0.000 119.954 119.914 0.067 0.000 2.409 122 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 122 V CA 0.000 62.339 62.300 0.066 0.000 1.235 122 V CB 0.000 31.877 31.823 0.089 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556