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 3df4_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 61.368 61.300 0.113 0.000 1.566 2 I CB 0.000 38.066 38.000 0.110 0.000 1.214 3 Q N 2.989 122.844 119.800 0.091 0.000 3.217 3 Q HA -0.106 4.234 4.340 0.000 0.000 0.025 3 Q C -0.699 175.313 176.000 0.020 0.000 1.708 3 Q CA 0.812 56.634 55.803 0.031 0.000 0.234 3 Q CB 0.438 29.223 28.738 0.078 0.000 0.989 3 Q HN 0.685 nan 8.270 nan 0.000 0.321 4 E N 1.877 122.075 120.200 -0.003 0.000 2.455 4 E HA -0.109 4.241 4.350 0.000 0.000 0.259 4 E C 0.716 177.322 176.600 0.011 0.000 1.245 4 E CA 0.465 56.864 56.400 -0.000 0.000 1.013 4 E CB 0.160 29.854 29.700 -0.010 0.000 0.978 4 E HN 0.619 nan 8.360 nan 0.000 0.479 5 Q N -1.275 118.530 119.800 0.008 0.000 1.786 5 Q HA -0.284 4.056 4.340 0.000 0.000 0.369 5 Q C 0.252 176.261 176.000 0.014 0.000 0.796 5 Q CA 1.855 57.664 55.803 0.010 0.000 0.877 5 Q CB -2.281 26.464 28.738 0.012 0.000 3.276 5 Q HN 0.937 nan 8.270 nan 0.000 0.718 6 T N -0.507 114.058 114.554 0.019 0.000 0.541 6 T HA -0.100 4.250 4.350 0.000 0.000 0.774 6 T C 0.011 174.719 174.700 0.013 0.000 0.992 6 T CA 1.053 63.166 62.100 0.021 0.000 4.077 6 T CB -0.492 68.394 68.868 0.029 0.000 2.303 6 T HN 0.598 nan 8.240 nan 0.000 0.398 7 M N 1.136 120.743 119.600 0.012 0.000 2.272 7 M HA 0.396 4.876 4.480 0.000 0.000 0.240 7 M C -1.882 174.418 176.300 0.001 0.000 0.991 7 M CA -0.445 54.857 55.300 0.004 0.000 1.008 7 M CB 1.247 33.849 32.600 0.002 0.000 2.221 7 M HN 0.537 nan 8.290 nan 0.000 0.469 8 L N 4.640 125.860 121.223 -0.004 0.000 2.325 8 L HA 0.515 4.855 4.340 0.000 0.000 0.281 8 L C 0.527 177.385 176.870 -0.020 0.000 1.004 8 L CA -0.666 54.167 54.840 -0.012 0.000 0.823 8 L CB 0.828 42.879 42.059 -0.014 0.000 1.236 8 L HN 0.550 nan 8.230 nan 0.000 0.415 9 N N 1.675 120.359 118.700 -0.027 0.000 2.381 9 N HA 0.118 4.858 4.740 0.000 0.000 0.241 9 N C -0.214 175.276 175.510 -0.033 0.000 1.279 9 N CA -0.537 52.493 53.050 -0.034 0.000 0.896 9 N CB 0.877 39.339 38.487 -0.043 0.000 1.118 9 N HN 0.294 nan 8.380 nan 0.000 0.438 10 V N 0.570 120.466 119.914 -0.030 0.000 2.572 10 V HA 0.168 4.288 4.120 0.000 0.000 0.291 10 V C 1.437 177.540 176.094 0.014 0.000 1.039 10 V CA -0.102 62.193 62.300 -0.008 0.000 1.055 10 V CB 0.556 32.381 31.823 0.003 0.000 0.969 10 V HN 0.928 nan 8.190 nan 0.000 0.482 11 A N 3.609 126.446 122.820 0.030 0.000 2.132 11 A HA 0.125 4.445 4.320 0.000 0.000 0.213 11 A C 0.857 178.568 177.584 0.210 0.000 1.154 11 A CA 0.820 52.896 52.037 0.064 0.000 0.753 11 A CB -0.291 18.692 19.000 -0.029 0.000 0.826 11 A HN 0.975 nan 8.150 nan 0.000 0.469 12 D N -0.975 119.540 120.400 0.192 0.000 2.570 12 D HA 0.434 5.074 4.640 0.000 0.000 0.266 12 D C -0.046 176.530 176.300 0.459 0.000 1.182 12 D CA -0.358 53.772 54.000 0.216 0.000 1.088 12 D CB 0.085 40.911 40.800 0.044 0.000 1.186 12 D HN 0.313 nan 8.370 nan 0.000 0.618 13 N N -1.625 117.274 118.700 0.332 0.000 2.592 13 N HA 0.430 5.170 4.740 0.000 0.000 0.292 13 N C -1.300 174.296 175.510 0.144 0.000 1.260 13 N CA -0.155 53.112 53.050 0.362 0.000 0.910 13 N CB 1.239 39.944 38.487 0.363 0.000 1.257 13 N HN 0.936 nan 8.380 nan 0.000 0.569 14 S N -2.402 113.360 115.700 0.104 0.000 2.994 14 S HA 0.115 4.585 4.470 0.000 0.000 0.848 14 S C 0.624 175.245 174.600 0.035 0.000 0.929 14 S CA 0.398 58.630 58.200 0.053 0.000 1.388 14 S CB -2.117 61.108 63.200 0.042 0.000 1.001 14 S HN 2.416 nan 8.310 nan 0.000 0.347 15 G N 2.025 110.836 108.800 0.018 0.000 2.272 15 G HA2 0.186 4.146 3.960 0.000 0.000 0.280 15 G HA3 0.186 4.146 3.960 0.000 0.000 0.280 15 G C 0.804 175.704 174.900 0.001 0.000 1.067 15 G CA 0.811 45.916 45.100 0.007 0.000 0.902 15 G HN 2.354 nan 8.290 nan 0.000 0.500 16 A N -0.123 122.692 122.820 -0.009 0.000 2.262 16 A HA 0.799 5.119 4.320 0.000 0.000 0.275 16 A C 1.388 178.950 177.584 -0.037 0.000 1.402 16 A CA 1.233 53.250 52.037 -0.032 0.000 0.817 16 A CB 0.125 19.078 19.000 -0.078 0.000 1.271 16 A HN 1.583 nan 8.150 nan 0.000 0.520 17 R N -2.448 118.020 120.500 -0.054 0.000 3.577 17 R HA -0.141 4.199 4.340 0.000 0.000 0.589 17 R C -0.400 175.882 176.300 -0.030 0.000 0.309 17 R CA 0.910 56.983 56.100 -0.044 0.000 1.817 17 R CB -0.645 29.632 30.300 -0.038 0.000 1.018 17 R HN 0.913 nan 8.270 nan 0.000 0.587 18 R N -0.204 120.280 120.500 -0.026 0.000 2.807 18 R HA -0.051 4.289 4.340 0.000 0.000 0.234 18 R C -0.045 176.247 176.300 -0.014 0.000 0.862 18 R CA 1.063 57.152 56.100 -0.018 0.000 1.034 18 R CB -0.177 30.114 30.300 -0.014 0.000 0.918 18 R HN 0.348 nan 8.270 nan 0.000 0.405 19 V N 3.780 123.688 119.914 -0.011 0.000 2.697 19 V HA 0.227 4.347 4.120 0.000 0.000 0.300 19 V C -0.423 175.669 176.094 -0.004 0.000 1.115 19 V CA -0.741 61.555 62.300 -0.007 0.000 0.912 19 V CB 1.766 33.585 31.823 -0.008 0.000 1.024 19 V HN 0.745 nan 8.190 nan 0.000 0.431 20 M N 5.535 125.134 119.600 -0.002 0.000 2.129 20 M HA 0.560 5.040 4.480 0.000 0.000 0.348 20 M C 0.089 176.391 176.300 0.003 0.000 1.116 20 M CA -0.291 55.010 55.300 0.001 0.000 1.022 20 M CB 0.866 33.467 32.600 0.001 0.000 1.599 20 M HN 1.010 nan 8.290 nan 0.000 0.449 21 C N 6.448 125.751 119.300 0.005 0.000 2.652 21 C HA 0.432 4.892 4.460 0.000 0.000 0.412 21 C C 0.998 175.990 174.990 0.005 0.000 1.294 21 C CA -0.395 58.627 59.018 0.006 0.000 2.127 21 C CB -0.594 27.153 27.740 0.011 0.000 2.691 21 C HN 1.025 nan 8.230 nan 0.000 0.615 22 I N -0.032 120.539 120.570 0.002 0.000 4.225 22 I HA 0.581 4.751 4.170 0.000 0.000 0.327 22 I C -0.280 175.834 176.117 -0.005 0.000 1.422 22 I CA 0.188 61.487 61.300 -0.001 0.000 1.150 22 I CB -0.564 37.434 38.000 -0.002 0.000 1.192 22 I HN 0.593 nan 8.210 nan 0.000 0.440 23 K N 0.497 120.895 120.400 -0.004 0.000 2.577 23 K HA 0.441 4.761 4.320 0.000 0.000 0.267 23 K C -1.742 174.855 176.600 -0.004 0.000 0.979 23 K CA -0.195 56.087 56.287 -0.010 0.000 0.942 23 K CB 1.653 34.146 32.500 -0.012 0.000 1.343 23 K HN -0.087 nan 8.250 nan 0.000 0.436 24 V N 6.258 126.167 119.914 -0.009 0.000 2.372 24 V HA 0.308 4.428 4.120 0.000 0.000 0.261 24 V C 0.332 176.426 176.094 -0.000 0.000 1.055 24 V CA -0.493 61.808 62.300 0.001 0.000 0.930 24 V CB 0.125 31.946 31.823 -0.003 0.000 1.031 24 V HN 0.598 nan 8.190 nan 0.000 0.479 25 L N 3.904 125.134 121.223 0.011 0.000 2.466 25 L HA 0.696 5.036 4.340 0.000 0.000 0.257 25 L C 1.175 178.055 176.870 0.017 0.000 1.189 25 L CA 0.556 55.402 54.840 0.010 0.000 0.813 25 L CB 0.557 42.627 42.059 0.018 0.000 1.118 25 L HN 0.819 nan 8.230 nan 0.000 0.471 26 G N 0.186 108.994 108.800 0.012 0.000 2.247 26 G HA2 0.371 4.331 3.960 0.000 0.000 0.111 26 G HA3 0.371 4.331 3.960 0.000 0.000 0.111 26 G C 0.112 175.020 174.900 0.014 0.000 1.045 26 G CA -0.190 44.921 45.100 0.018 0.000 0.715 26 G HN 1.335 nan 8.290 nan 0.000 0.485 27 G N -1.309 107.493 108.800 0.004 0.000 2.434 27 G HA2 0.439 4.399 3.960 0.000 0.000 0.671 27 G HA3 0.439 4.399 3.960 0.000 0.000 0.671 27 G C -0.134 174.759 174.900 -0.011 0.000 1.280 27 G CA 0.428 45.530 45.100 0.004 0.000 0.975 27 G HN 1.863 nan 8.290 nan 0.000 0.510 28 S N -0.516 115.182 115.700 -0.003 0.000 2.554 28 S HA 0.569 5.039 4.470 0.000 0.000 0.278 28 S C 1.176 175.792 174.600 0.027 0.000 1.242 28 S CA 0.757 58.928 58.200 -0.049 0.000 1.051 28 S CB 0.165 63.347 63.200 -0.030 0.000 0.986 28 S HN 1.464 nan 8.310 nan 0.000 0.502 29 H N 0.330 119.384 119.070 -0.027 0.000 3.366 29 H HA -0.155 4.401 4.556 0.000 0.000 0.233 29 H C 0.507 175.798 175.328 -0.060 0.000 1.102 29 H CA 1.202 57.225 56.048 -0.042 0.000 1.184 29 H CB -0.964 28.777 29.762 -0.034 0.000 1.216 29 H HN 0.675 nan 8.280 nan 0.000 0.317 30 R N 2.223 122.742 120.500 0.032 0.000 2.633 30 R HA -0.033 4.307 4.340 0.000 0.000 0.357 30 R C 1.239 177.501 176.300 -0.063 0.000 0.923 30 R CA 0.247 56.348 56.100 0.002 0.000 1.046 30 R CB 0.278 30.582 30.300 0.007 0.000 0.924 30 R HN 0.308 nan 8.270 nan 0.000 0.413 31 R N 3.246 123.659 120.500 -0.145 0.000 2.234 31 R HA -0.130 4.210 4.340 0.000 0.000 0.209 31 R C 0.165 176.218 176.300 -0.411 0.000 1.077 31 R CA 1.605 57.449 56.100 -0.426 0.000 0.866 31 R CB -0.379 29.426 30.300 -0.825 0.000 0.764 31 R HN 0.495 nan 8.270 nan 0.000 0.459 32 Y N -0.911 119.408 120.300 0.032 0.000 2.326 32 Y HA 0.549 5.099 4.550 0.000 0.000 0.324 32 Y C -0.114 175.804 175.900 0.031 0.000 1.291 32 Y CA -1.117 57.000 58.100 0.029 0.000 1.348 32 Y CB 0.987 39.463 38.460 0.027 0.000 1.294 32 Y HN 0.269 nan 8.280 nan 0.000 0.525 33 A N 0.645 123.579 122.820 0.189 0.000 2.476 33 A HA 0.703 5.023 4.320 0.000 0.000 0.280 33 A C -0.203 177.443 177.584 0.103 0.000 1.081 33 A CA 0.095 52.205 52.037 0.121 0.000 0.753 33 A CB 0.439 19.486 19.000 0.080 0.000 1.248 33 A HN 0.970 nan 8.150 nan 0.000 0.424 34 G N 0.214 109.071 108.800 0.095 0.000 3.302 34 G HA2 0.737 4.697 3.960 0.000 0.000 0.170 34 G HA3 0.737 4.697 3.960 0.000 0.000 0.170 34 G C 1.122 176.064 174.900 0.070 0.000 1.119 34 G CA 0.801 45.947 45.100 0.076 0.000 0.826 34 G HN 2.072 nan 8.290 nan 0.000 0.646 35 V N -1.526 118.434 119.914 0.076 0.000 0.667 35 V HA -0.194 3.926 4.120 0.000 0.000 0.092 35 V C 1.177 177.302 176.094 0.052 0.000 1.130 35 V CA 2.413 64.762 62.300 0.081 0.000 3.175 35 V CB -1.689 30.186 31.823 0.086 0.000 0.378 35 V HN 2.440 nan 8.190 nan 0.000 0.359 36 G N 1.605 110.447 108.800 0.070 0.000 3.982 36 G HA2 0.571 4.531 3.960 0.000 0.000 0.274 36 G HA3 0.571 4.531 3.960 0.000 0.000 0.274 36 G C -1.090 173.903 174.900 0.154 0.000 1.847 36 G CA 0.248 45.381 45.100 0.055 0.000 0.608 36 G HN 0.766 nan 8.290 nan 0.000 0.407 37 D N 0.891 121.358 120.400 0.111 0.000 2.374 37 D HA 0.432 5.072 4.640 0.000 0.000 0.239 37 D C 0.201 176.572 176.300 0.120 0.000 0.991 37 D CA -0.535 53.548 54.000 0.137 0.000 0.960 37 D CB 2.196 43.054 40.800 0.098 0.000 1.284 37 D HN 0.050 nan 8.370 nan 0.000 0.512 38 I N 1.779 122.424 120.570 0.126 0.000 2.396 38 I HA 0.243 4.413 4.170 0.000 0.000 0.289 38 I C 0.035 176.187 176.117 0.058 0.000 1.056 38 I CA -0.146 61.213 61.300 0.098 0.000 1.365 38 I CB -0.014 38.043 38.000 0.095 0.000 1.407 38 I HN 0.127 nan 8.210 nan 0.000 0.509 39 I N 5.390 125.986 120.570 0.043 0.000 2.569 39 I HA 0.287 4.457 4.170 0.000 0.000 0.290 39 I C 0.143 176.272 176.117 0.020 0.000 1.088 39 I CA -1.264 60.053 61.300 0.028 0.000 1.047 39 I CB 1.799 39.815 38.000 0.026 0.000 1.237 39 I HN 0.386 nan 8.210 nan 0.000 0.421 40 K N 5.002 125.410 120.400 0.014 0.000 2.401 40 K HA 0.537 4.857 4.320 0.000 0.000 0.278 40 K C -0.809 175.795 176.600 0.007 0.000 1.018 40 K CA 0.299 56.592 56.287 0.009 0.000 0.981 40 K CB 0.608 33.110 32.500 0.004 0.000 0.933 40 K HN 0.644 nan 8.250 nan 0.000 0.477 41 I N 0.996 121.570 120.570 0.006 0.000 3.102 41 I HA 0.411 4.581 4.170 0.000 0.000 0.310 41 I C -1.267 174.852 176.117 0.003 0.000 1.246 41 I CA -0.342 60.961 61.300 0.004 0.000 0.979 41 I CB 2.533 40.535 38.000 0.003 0.000 1.267 41 I HN 0.508 nan 8.210 nan 0.000 0.451 42 T N 6.258 120.813 114.554 0.001 0.000 2.840 42 T HA 0.471 4.821 4.350 0.000 0.000 0.287 42 T C -0.235 174.465 174.700 -0.001 0.000 0.991 42 T CA -0.322 61.779 62.100 0.000 0.000 0.964 42 T CB 0.984 69.852 68.868 -0.000 0.000 0.954 42 T HN 0.258 nan 8.240 nan 0.000 0.438 43 I N 4.238 124.807 120.570 -0.000 0.000 2.818 43 I HA -0.001 4.169 4.170 0.000 0.000 0.285 43 I C 1.189 177.305 176.117 -0.003 0.000 1.160 43 I CA 0.509 61.808 61.300 -0.002 0.000 1.370 43 I CB -0.193 37.806 38.000 -0.001 0.000 1.440 43 I HN 0.505 nan 8.210 nan 0.000 0.555 44 K N 5.534 125.932 120.400 -0.004 0.000 2.570 44 K HA 0.175 4.495 4.320 0.000 0.000 0.210 44 K C 0.666 177.262 176.600 -0.007 0.000 1.048 44 K CA 0.001 56.285 56.287 -0.005 0.000 1.167 44 K CB 1.260 33.758 32.500 -0.005 0.000 0.892 44 K HN 0.575 nan 8.250 nan 0.000 0.480 45 E N -0.582 119.613 120.200 -0.008 0.000 3.258 45 E HA 0.157 4.507 4.350 0.000 0.000 0.283 45 E C -0.790 175.804 176.600 -0.010 0.000 1.171 45 E CA 0.801 57.194 56.400 -0.011 0.000 1.987 45 E CB 0.143 29.833 29.700 -0.016 0.000 2.022 45 E HN 0.027 nan 8.360 nan 0.000 0.978 46 A N 1.357 124.171 122.820 -0.011 0.000 2.592 46 A HA -0.233 4.087 4.320 0.000 0.000 0.681 46 A C -0.011 177.567 177.584 -0.011 0.000 0.230 46 A CA 0.966 52.999 52.037 -0.008 0.000 0.108 46 A CB -1.370 17.628 19.000 -0.003 0.000 3.942 46 A HN 0.317 nan 8.150 nan 0.000 0.546 47 I N 2.464 123.029 120.570 -0.008 0.000 2.783 47 I HA 0.366 4.536 4.170 0.000 0.000 0.312 47 I C -0.315 175.799 176.117 -0.005 0.000 0.988 47 I CA -1.845 59.450 61.300 -0.010 0.000 1.182 47 I CB 1.524 39.519 38.000 -0.008 0.000 1.368 47 I HN 0.774 nan 8.210 nan 0.000 0.511 48 P HA -0.168 nan 4.420 nan 0.000 0.213 48 P C 0.964 178.264 177.300 0.000 0.000 1.170 48 P CA 1.626 64.725 63.100 -0.003 0.000 0.902 48 P CB 0.183 31.881 31.700 -0.004 0.000 0.789 49 R N -0.667 119.834 120.500 0.002 0.000 1.963 49 R HA 0.280 4.620 4.340 0.000 0.000 0.193 49 R C 1.800 178.104 176.300 0.007 0.000 1.437 49 R CA 0.682 56.785 56.100 0.005 0.000 1.176 49 R CB -1.406 28.898 30.300 0.007 0.000 0.864 49 R HN 0.228 nan 8.270 nan 0.000 0.495 50 G N 0.768 109.575 108.800 0.012 0.000 2.594 50 G HA2 -0.396 3.564 3.960 0.000 0.000 0.297 50 G HA3 -0.396 3.564 3.960 0.000 0.000 0.297 50 G C 0.314 175.222 174.900 0.014 0.000 1.273 50 G CA 0.927 46.037 45.100 0.016 0.000 0.974 50 G HN 0.445 nan 8.290 nan 0.000 0.552 51 K N -1.220 119.188 120.400 0.013 0.000 2.614 51 K HA 0.387 4.707 4.320 0.000 0.000 0.198 51 K C 0.001 176.607 176.600 0.009 0.000 1.338 51 K CA 0.739 57.033 56.287 0.011 0.000 1.066 51 K CB 0.728 33.235 32.500 0.012 0.000 1.119 51 K HN 1.283 nan 8.250 nan 0.000 0.609 52 V N 1.450 121.370 119.914 0.009 0.000 2.467 52 V HA 0.397 4.517 4.120 0.000 0.000 0.260 52 V C -0.295 175.802 176.094 0.005 0.000 0.963 52 V CA -1.175 61.130 62.300 0.007 0.000 0.856 52 V CB 0.476 32.304 31.823 0.009 0.000 1.087 52 V HN 0.093 nan 8.190 nan 0.000 0.467 53 K N 2.656 123.058 120.400 0.004 0.000 2.397 53 K HA 0.159 4.479 4.320 0.000 0.000 0.265 53 K C 0.476 177.077 176.600 0.001 0.000 0.982 53 K CA -0.115 56.173 56.287 0.002 0.000 0.931 53 K CB 0.793 33.294 32.500 0.001 0.000 0.943 53 K HN 0.744 nan 8.250 nan 0.000 0.501 54 K N 0.212 120.612 120.400 -0.001 0.000 2.218 54 K HA -0.012 4.308 4.320 0.000 0.000 0.250 54 K C 1.058 177.657 176.600 -0.001 0.000 1.024 54 K CA 0.808 57.094 56.287 -0.002 0.000 0.842 54 K CB -1.162 31.336 32.500 -0.003 0.000 1.041 54 K HN 0.941 nan 8.250 nan 0.000 0.522 55 G N -0.288 108.511 108.800 -0.001 0.000 2.196 55 G HA2 -0.243 3.717 3.960 0.000 0.000 0.268 55 G HA3 -0.243 3.717 3.960 0.000 0.000 0.268 55 G C -0.403 174.497 174.900 0.000 0.000 0.975 55 G CA 0.733 45.832 45.100 -0.001 0.000 0.648 55 G HN 0.737 nan 8.290 nan 0.000 0.538 56 D N -0.179 120.221 120.400 0.001 0.000 2.341 56 D HA 0.500 5.140 4.640 0.000 0.000 0.245 56 D C 0.333 176.634 176.300 0.002 0.000 1.106 56 D CA 0.132 54.133 54.000 0.002 0.000 0.905 56 D CB 1.778 42.580 40.800 0.003 0.000 1.202 56 D HN 0.159 nan 8.370 nan 0.000 0.426 57 V N 3.405 123.320 119.914 0.002 0.000 2.409 57 V HA 0.483 4.603 4.120 0.000 0.000 0.290 57 V C 0.057 176.154 176.094 0.005 0.000 1.017 57 V CA -0.650 61.651 62.300 0.003 0.000 0.841 57 V CB 0.876 32.700 31.823 0.002 0.000 1.003 57 V HN 0.371 nan 8.190 nan 0.000 0.426 58 L N 2.502 123.729 121.223 0.006 0.000 2.502 58 L HA 0.779 5.119 4.340 0.000 0.000 0.253 58 L C -0.574 176.303 176.870 0.011 0.000 1.070 58 L CA -1.341 53.505 54.840 0.009 0.000 0.871 58 L CB 2.063 44.128 42.059 0.010 0.000 1.487 58 L HN 0.503 nan 8.230 nan 0.000 0.408 59 K N 0.605 121.015 120.400 0.017 0.000 2.098 59 K HA 0.918 5.238 4.320 0.000 0.000 0.257 59 K C -0.691 175.923 176.600 0.024 0.000 0.999 59 K CA -0.512 55.789 56.287 0.023 0.000 0.924 59 K CB 1.723 34.241 32.500 0.031 0.000 1.028 59 K HN 0.856 nan 8.250 nan 0.000 0.466 60 A N 0.737 123.571 122.820 0.024 0.000 2.604 60 A HA 0.475 4.795 4.320 0.000 0.000 0.295 60 A C -0.988 176.600 177.584 0.006 0.000 1.067 60 A CA -0.851 51.193 52.037 0.010 0.000 0.683 60 A CB 1.439 20.437 19.000 -0.005 0.000 1.281 60 A HN 0.696 nan 8.150 nan 0.000 0.407 61 V N 0.107 119.998 119.914 -0.038 0.000 2.612 61 V HA 0.846 4.966 4.120 0.000 0.000 0.301 61 V C 0.180 176.210 176.094 -0.108 0.000 1.046 61 V CA -0.654 61.599 62.300 -0.077 0.000 0.946 61 V CB 1.105 32.769 31.823 -0.265 0.000 1.003 61 V HN 0.923 nan 8.190 nan 0.000 0.459 62 V N 3.538 123.406 119.914 -0.075 0.000 3.083 62 V HA 0.437 4.557 4.120 0.000 0.000 0.306 62 V C 0.937 176.958 176.094 -0.122 0.000 1.077 62 V CA 0.183 62.440 62.300 -0.073 0.000 1.073 62 V CB 1.265 33.075 31.823 -0.020 0.000 1.081 62 V HN 0.864 nan 8.190 nan 0.000 0.474 63 V N 0.741 120.573 119.914 -0.137 0.000 3.221 63 V HA 0.303 4.423 4.120 0.000 0.000 0.254 63 V C 0.202 176.114 176.094 -0.303 0.000 1.586 63 V CA -0.002 62.183 62.300 -0.192 0.000 1.074 63 V CB 0.545 32.237 31.823 -0.219 0.000 0.912 63 V HN 0.827 nan 8.190 nan 0.000 0.426 64 R N 1.529 121.839 120.500 -0.315 0.000 2.539 64 R HA 0.517 4.857 4.340 0.000 0.000 0.295 64 R C -0.373 175.907 176.300 -0.033 0.000 1.138 64 R CA 0.157 55.965 56.100 -0.486 0.000 0.936 64 R CB 1.684 31.411 30.300 -0.956 0.000 1.182 64 R HN 0.361 nan 8.270 nan 0.000 0.459 65 T N -0.801 113.870 114.554 0.195 0.000 2.767 65 T HA 0.246 4.596 4.350 0.000 0.000 0.288 65 T C 1.002 175.821 174.700 0.198 0.000 0.963 65 T CA -0.929 61.264 62.100 0.155 0.000 1.019 65 T CB 1.405 70.345 68.868 0.120 0.000 0.923 65 T HN 0.292 nan 8.240 nan 0.000 0.468 66 K N 1.407 121.882 120.400 0.124 0.000 2.160 66 K HA -0.143 4.177 4.320 0.000 0.000 0.206 66 K C 2.040 178.678 176.600 0.063 0.000 1.047 66 K CA 1.062 57.408 56.287 0.099 0.000 0.930 66 K CB -0.070 32.465 32.500 0.058 0.000 0.720 66 K HN 0.541 nan 8.250 nan 0.000 0.450 67 K N 0.384 120.812 120.400 0.046 0.000 2.025 67 K HA -0.086 4.234 4.320 0.000 0.000 0.207 67 K C 0.862 177.463 176.600 0.002 0.000 1.049 67 K CA 1.426 57.718 56.287 0.008 0.000 0.933 67 K CB -0.168 32.325 32.500 -0.012 0.000 0.714 67 K HN 0.337 nan 8.250 nan 0.000 0.438 68 G N -0.742 108.079 108.800 0.035 0.000 2.525 68 G HA2 -0.126 3.834 3.960 0.000 0.000 0.685 68 G HA3 -0.126 3.834 3.960 0.000 0.000 0.685 68 G C -1.403 173.503 174.900 0.010 0.000 1.290 68 G CA -0.425 44.670 45.100 -0.008 0.000 0.915 68 G HN 0.093 nan 8.290 nan 0.000 0.548 69 V N 0.430 120.333 119.914 -0.019 0.000 2.623 69 V HA 0.732 4.852 4.120 0.000 0.000 0.304 69 V C 0.374 176.455 176.094 -0.022 0.000 1.054 69 V CA -0.440 61.864 62.300 0.007 0.000 0.882 69 V CB 1.649 33.505 31.823 0.056 0.000 1.002 69 V HN 1.239 nan 8.190 nan 0.000 0.424 70 R N 3.686 124.177 120.500 -0.014 0.000 2.536 70 R HA 0.770 5.110 4.340 0.000 0.000 0.279 70 R C -0.615 175.681 176.300 -0.006 0.000 1.001 70 R CA -0.861 55.227 56.100 -0.020 0.000 1.027 70 R CB 1.450 31.738 30.300 -0.020 0.000 1.096 70 R HN 0.505 nan 8.270 nan 0.000 0.502 71 R N 2.286 122.781 120.500 -0.009 0.000 2.540 71 R HA 0.246 4.586 4.340 0.000 0.000 0.287 71 R C -2.000 174.299 176.300 -0.002 0.000 0.980 71 R CA -2.457 53.642 56.100 -0.001 0.000 0.966 71 R CB 0.906 31.205 30.300 -0.002 0.000 1.106 71 R HN 0.513 nan 8.270 nan 0.000 0.480 72 P HA -0.342 nan 4.420 nan 0.000 0.223 72 P C 0.737 178.036 177.300 -0.002 0.000 1.073 72 P CA 2.147 65.248 63.100 0.002 0.000 1.008 72 P CB -0.037 31.666 31.700 0.004 0.000 0.760 73 D N -1.854 118.544 120.400 -0.003 0.000 2.393 73 D HA -0.151 4.489 4.640 0.000 0.000 0.220 73 D C 1.516 177.811 176.300 -0.008 0.000 0.974 73 D CA 1.743 55.740 54.000 -0.005 0.000 0.931 73 D CB -0.828 39.968 40.800 -0.006 0.000 0.889 73 D HN 0.465 nan 8.370 nan 0.000 0.512 74 G N 0.333 109.127 108.800 -0.009 0.000 2.313 74 G HA2 -0.302 3.658 3.960 0.000 0.000 0.215 74 G HA3 -0.302 3.658 3.960 0.000 0.000 0.215 74 G C 0.403 175.292 174.900 -0.019 0.000 1.023 74 G CA 0.482 45.575 45.100 -0.013 0.000 0.626 74 G HN 0.956 nan 8.290 nan 0.000 0.503 75 S N 0.371 116.059 115.700 -0.020 0.000 2.573 75 S HA 0.431 4.901 4.470 0.000 0.000 0.297 75 S C 0.271 174.849 174.600 -0.036 0.000 1.280 75 S CA 0.521 58.704 58.200 -0.028 0.000 1.061 75 S CB 1.429 64.614 63.200 -0.026 0.000 0.812 75 S HN 1.448 nan 8.310 nan 0.000 0.500 76 V N 4.011 123.894 119.914 -0.051 0.000 2.864 76 V HA 0.588 4.708 4.120 0.000 0.000 0.314 76 V C -0.034 175.994 176.094 -0.109 0.000 1.073 76 V CA -0.947 61.312 62.300 -0.068 0.000 0.956 76 V CB 1.672 33.457 31.823 -0.063 0.000 1.023 76 V HN 0.941 nan 8.190 nan 0.000 0.435 77 I N 4.039 124.515 120.570 -0.156 0.000 2.439 77 I HA 0.601 4.771 4.170 0.000 0.000 0.285 77 I C -0.325 175.516 176.117 -0.460 0.000 1.021 77 I CA -0.491 60.638 61.300 -0.285 0.000 1.091 77 I CB 1.528 39.364 38.000 -0.273 0.000 1.242 77 I HN 0.735 nan 8.210 nan 0.000 0.439 78 R N 5.314 125.508 120.500 -0.510 0.000 2.621 78 R HA 0.680 5.020 4.340 0.000 0.000 0.284 78 R C -1.873 174.132 176.300 -0.493 0.000 0.998 78 R CA -0.741 55.065 56.100 -0.490 0.000 0.895 78 R CB 1.547 31.742 30.300 -0.174 0.000 1.195 78 R HN 0.190 nan 8.270 nan 0.000 0.450 79 F N 1.213 121.162 119.950 -0.003 0.000 2.444 79 F HA 0.256 4.783 4.527 0.000 0.000 0.342 79 F C 0.192 175.990 175.800 -0.003 0.000 1.121 79 F CA -1.690 56.309 58.000 -0.002 0.000 0.997 79 F CB 1.251 40.251 39.000 0.000 0.000 1.130 79 F HN 0.480 nan 8.300 nan 0.000 0.454 80 D N 2.000 122.496 120.400 0.161 0.000 2.489 80 D HA 0.397 5.037 4.640 0.000 0.000 0.237 80 D C 0.381 176.734 176.300 0.089 0.000 1.212 80 D CA 0.084 54.142 54.000 0.096 0.000 1.058 80 D CB 0.413 41.245 40.800 0.055 0.000 1.098 80 D HN 0.915 nan 8.370 nan 0.000 0.509 81 G N 1.860 110.714 108.800 0.090 0.000 2.414 81 G HA2 -0.115 3.845 3.960 0.000 0.000 0.213 81 G HA3 -0.115 3.845 3.960 0.000 0.000 0.213 81 G C -0.492 174.423 174.900 0.026 0.000 1.444 81 G CA -1.039 44.089 45.100 0.047 0.000 1.076 81 G HN 0.240 nan 8.290 nan 0.000 0.638 82 N N 0.031 118.740 118.700 0.016 0.000 2.297 82 N HA 0.636 5.376 4.740 0.000 0.000 0.232 82 N C 0.470 175.951 175.510 -0.048 0.000 1.311 82 N CA 1.136 54.183 53.050 -0.006 0.000 0.897 82 N CB 1.477 39.968 38.487 0.007 0.000 1.137 82 N HN 1.711 nan 8.380 nan 0.000 0.449 83 A N -0.888 121.890 122.820 -0.069 0.000 2.581 83 A HA 0.509 4.829 4.320 0.000 0.000 0.294 83 A C -0.790 176.743 177.584 -0.086 0.000 1.035 83 A CA -0.823 51.164 52.037 -0.084 0.000 0.684 83 A CB 0.143 19.067 19.000 -0.126 0.000 1.282 83 A HN 0.925 nan 8.150 nan 0.000 0.417 84 C N -0.617 118.642 119.300 -0.069 0.000 3.340 84 C HA 0.941 5.401 4.460 0.000 0.000 0.333 84 C C -1.150 173.801 174.990 -0.065 0.000 1.464 84 C CA -0.700 58.276 59.018 -0.071 0.000 1.337 84 C CB 1.094 28.807 27.740 -0.045 0.000 1.740 84 C HN 1.329 nan 8.230 nan 0.000 0.450 85 V N 2.774 122.642 119.914 -0.077 0.000 2.445 85 V HA 0.357 4.477 4.120 0.000 0.000 0.283 85 V C 0.076 176.144 176.094 -0.045 0.000 1.014 85 V CA -0.199 62.062 62.300 -0.065 0.000 0.852 85 V CB 1.026 32.784 31.823 -0.109 0.000 1.021 85 V HN 0.954 nan 8.190 nan 0.000 0.435 86 L N 4.854 126.066 121.223 -0.018 0.000 2.490 86 L HA 0.649 4.989 4.340 0.000 0.000 0.274 86 L C -0.270 176.600 176.870 0.001 0.000 1.201 86 L CA 0.198 55.035 54.840 -0.004 0.000 0.869 86 L CB -0.034 42.027 42.059 0.003 0.000 1.123 86 L HN 0.597 nan 8.230 nan 0.000 0.484 87 L N 0.453 121.683 121.223 0.013 0.000 2.359 87 L HA 0.528 4.868 4.340 0.000 0.000 0.256 87 L C -0.028 176.857 176.870 0.026 0.000 1.026 87 L CA -1.016 53.838 54.840 0.023 0.000 0.828 87 L CB 1.602 43.688 42.059 0.044 0.000 1.406 87 L HN 0.836 nan 8.230 nan 0.000 0.413 88 N N 1.408 120.124 118.700 0.026 0.000 2.167 88 N HA -0.172 4.568 4.740 0.000 0.000 0.258 88 N C 0.161 175.685 175.510 0.024 0.000 1.241 88 N CA 0.779 53.842 53.050 0.022 0.000 0.829 88 N CB 0.552 39.053 38.487 0.022 0.000 1.072 88 N HN 1.019 nan 8.380 nan 0.000 0.466 89 N N 2.950 121.660 118.700 0.018 0.000 2.009 89 N HA -0.277 4.463 4.740 0.000 0.000 0.186 89 N C 1.407 176.928 175.510 0.017 0.000 1.105 89 N CA 1.651 54.710 53.050 0.016 0.000 0.907 89 N CB -0.119 38.374 38.487 0.011 0.000 1.046 89 N HN 0.753 nan 8.380 nan 0.000 0.433 90 N N 0.450 119.158 118.700 0.013 0.000 2.002 90 N HA -0.151 4.589 4.740 0.000 0.000 0.199 90 N C 0.626 176.143 175.510 0.013 0.000 1.060 90 N CA 1.577 54.634 53.050 0.011 0.000 0.867 90 N CB -1.092 37.400 38.487 0.007 0.000 1.069 90 N HN 0.115 nan 8.380 nan 0.000 0.430 91 S N 2.116 117.823 115.700 0.012 0.000 3.593 91 S HA 0.053 4.523 4.470 0.000 0.000 0.224 91 S C 0.115 174.728 174.600 0.021 0.000 1.333 91 S CA -0.245 57.962 58.200 0.012 0.000 1.164 91 S CB -0.503 62.702 63.200 0.009 0.000 1.281 91 S HN 0.236 nan 8.310 nan 0.000 0.457 92 E N 1.231 121.449 120.200 0.030 0.000 3.728 92 E HA -0.266 4.084 4.350 0.000 0.000 0.340 92 E C 0.175 176.812 176.600 0.062 0.000 1.587 92 E CA 1.035 57.467 56.400 0.054 0.000 2.145 92 E CB -0.526 29.206 29.700 0.055 0.000 1.871 92 E HN 0.529 nan 8.360 nan 0.000 0.415 93 Q N -0.608 119.249 119.800 0.096 0.000 3.240 93 Q HA -0.141 4.199 4.340 0.000 0.000 0.025 93 Q C -2.187 173.852 176.000 0.066 0.000 1.713 93 Q CA 1.101 56.960 55.803 0.092 0.000 0.238 93 Q CB -1.111 27.661 28.738 0.057 0.000 0.585 93 Q HN 0.401 nan 8.270 nan 0.000 0.322 94 P HA 0.006 nan 4.420 nan 0.000 0.273 94 P C 0.502 177.811 177.300 0.014 0.000 1.252 94 P CA 0.176 63.288 63.100 0.019 0.000 0.809 94 P CB 0.463 32.164 31.700 0.001 0.000 1.017 95 I N -2.753 117.820 120.570 0.005 0.000 4.620 95 I HA 0.353 4.523 4.170 0.000 0.000 0.347 95 I C 0.286 176.404 176.117 0.002 0.000 1.302 95 I CA 0.054 61.358 61.300 0.006 0.000 1.277 95 I CB 0.166 38.172 38.000 0.010 0.000 1.566 95 I HN 0.351 nan 8.210 nan 0.000 0.547 96 G N 0.466 109.262 108.800 -0.006 0.000 2.335 96 G HA2 0.379 4.339 3.960 0.000 0.000 0.316 96 G HA3 0.379 4.339 3.960 0.000 0.000 0.316 96 G C 1.042 175.919 174.900 -0.039 0.000 1.129 96 G CA 0.379 45.472 45.100 -0.011 0.000 0.899 96 G HN 0.267 nan 8.290 nan 0.000 0.448 97 T N 0.224 114.757 114.554 -0.036 0.000 2.803 97 T HA -0.054 4.296 4.350 0.000 0.000 0.269 97 T C 1.126 175.768 174.700 -0.097 0.000 1.052 97 T CA 0.831 62.901 62.100 -0.051 0.000 1.136 97 T CB 0.043 68.889 68.868 -0.036 0.000 0.864 97 T HN 0.331 nan 8.240 nan 0.000 0.467 98 R N -0.220 120.187 120.500 -0.156 0.000 2.867 98 R HA 0.734 5.074 4.340 0.000 0.000 0.268 98 R C -1.414 174.635 176.300 -0.418 0.000 1.014 98 R CA -1.015 54.909 56.100 -0.294 0.000 0.946 98 R CB 1.775 31.842 30.300 -0.387 0.000 1.208 98 R HN 0.230 nan 8.270 nan 0.000 0.477 99 I N 1.360 121.640 120.570 -0.483 0.000 2.608 99 I HA 0.426 4.596 4.170 0.000 0.000 0.295 99 I C -0.673 175.123 176.117 -0.535 0.000 1.049 99 I CA -0.348 60.706 61.300 -0.409 0.000 1.063 99 I CB 1.420 39.307 38.000 -0.189 0.000 1.248 99 I HN 0.377 nan 8.210 nan 0.000 0.424 100 F N 2.426 122.348 119.950 -0.047 0.000 2.518 100 F HA 0.823 5.350 4.527 -0.000 0.000 0.338 100 F C 1.046 176.811 175.800 -0.058 0.000 1.065 100 F CA -0.693 57.281 58.000 -0.043 0.000 1.012 100 F CB 0.723 39.700 39.000 -0.039 0.000 1.297 100 F HN 0.663 nan 8.300 nan 0.000 0.489 101 G N 1.190 110.086 108.800 0.161 0.000 2.955 101 G HA2 -0.124 3.836 3.960 0.000 0.000 0.604 101 G HA3 -0.124 3.836 3.960 0.000 0.000 0.604 101 G C -2.875 172.025 174.900 -0.000 0.000 1.572 101 G CA -1.213 43.917 45.100 0.050 0.000 1.016 101 G HN 0.521 nan 8.290 nan 0.000 0.569 102 P HA 0.438 nan 4.420 nan 0.000 0.272 102 P C 0.549 177.812 177.300 -0.061 0.000 1.240 102 P CA 0.228 63.333 63.100 0.008 0.000 0.791 102 P CB 0.995 32.757 31.700 0.102 0.000 0.978 103 V N -1.370 118.537 119.914 -0.012 0.000 3.417 103 V HA 0.739 4.859 4.120 0.000 0.000 0.297 103 V C 0.116 176.243 176.094 0.056 0.000 1.271 103 V CA -0.707 61.571 62.300 -0.037 0.000 1.012 103 V CB 0.861 32.663 31.823 -0.034 0.000 1.241 103 V HN 0.664 nan 8.190 nan 0.000 0.477 104 T N -0.199 114.385 114.554 0.051 0.000 2.928 104 T HA 0.399 4.749 4.350 0.000 0.000 0.296 104 T C 0.638 175.384 174.700 0.077 0.000 1.000 104 T CA -0.703 61.465 62.100 0.113 0.000 0.989 104 T CB 1.907 70.862 68.868 0.146 0.000 1.005 104 T HN 0.863 nan 8.240 nan 0.000 0.442 105 R N 1.646 122.192 120.500 0.077 0.000 2.303 105 R HA -0.128 4.212 4.340 0.000 0.000 0.225 105 R C 0.513 176.855 176.300 0.071 0.000 1.114 105 R CA 1.215 57.353 56.100 0.063 0.000 1.007 105 R CB -0.793 29.537 30.300 0.051 0.000 0.861 105 R HN 0.661 nan 8.270 nan 0.000 0.471 106 E N 1.067 121.316 120.200 0.081 0.000 2.274 106 E HA 0.002 4.352 4.350 0.000 0.000 0.194 106 E C 1.746 178.422 176.600 0.128 0.000 0.996 106 E CA 0.810 57.265 56.400 0.091 0.000 0.840 106 E CB -0.190 29.566 29.700 0.092 0.000 0.772 106 E HN 0.362 nan 8.360 nan 0.000 0.491 107 L N 0.589 121.888 121.223 0.126 0.000 2.554 107 L HA 0.060 4.400 4.340 0.000 0.000 0.226 107 L C 1.777 178.779 176.870 0.219 0.000 1.137 107 L CA 0.291 55.251 54.840 0.200 0.000 0.863 107 L CB -0.367 41.713 42.059 0.034 0.000 0.985 107 L HN 0.062 nan 8.230 nan 0.000 0.451 108 R N 0.980 121.558 120.500 0.130 0.000 2.387 108 R HA -0.010 4.330 4.340 0.000 0.000 0.203 108 R C 0.713 177.067 176.300 0.090 0.000 1.121 108 R CA 0.330 56.489 56.100 0.099 0.000 1.129 108 R CB -0.837 29.501 30.300 0.064 0.000 0.905 108 R HN 0.334 nan 8.270 nan 0.000 0.477 109 S N 0.030 115.799 115.700 0.115 0.000 2.562 109 S HA 0.031 4.501 4.470 0.000 0.000 0.281 109 S C 0.304 174.910 174.600 0.009 0.000 1.333 109 S CA -0.669 57.550 58.200 0.031 0.000 1.052 109 S CB 1.344 64.519 63.200 -0.042 0.000 0.884 109 S HN 0.413 nan 8.310 nan 0.000 0.506 110 E N 1.357 121.546 120.200 -0.018 0.000 2.527 110 E HA -0.046 4.304 4.350 0.000 0.000 0.204 110 E C 1.055 177.627 176.600 -0.045 0.000 1.132 110 E CA 0.516 56.906 56.400 -0.017 0.000 0.905 110 E CB -0.031 29.658 29.700 -0.019 0.000 0.875 110 E HN 0.641 nan 8.360 nan 0.000 0.548 111 K N -1.310 119.025 120.400 -0.108 0.000 2.402 111 K HA 0.151 4.471 4.320 0.000 0.000 0.203 111 K C 0.811 177.319 176.600 -0.153 0.000 1.077 111 K CA 0.138 56.310 56.287 -0.191 0.000 1.051 111 K CB 0.373 32.663 32.500 -0.351 0.000 0.907 111 K HN 0.198 nan 8.250 nan 0.000 0.554 112 F N 0.720 120.670 119.950 0.000 0.000 2.740 112 F HA 0.162 4.689 4.527 0.000 0.000 0.304 112 F C 1.800 177.597 175.800 -0.005 0.000 1.098 112 F CA -0.565 57.434 58.000 -0.002 0.000 1.258 112 F CB 0.166 39.166 39.000 0.001 0.000 1.061 112 F HN -0.299 nan 8.300 nan 0.000 0.598 113 M N 0.857 120.562 119.600 0.176 0.000 2.785 113 M HA -0.441 4.039 4.480 0.000 0.000 0.260 113 M C 2.120 178.463 176.300 0.071 0.000 0.983 113 M CA 2.071 57.427 55.300 0.095 0.000 1.018 113 M CB -1.578 31.056 32.600 0.056 0.000 1.371 113 M HN 0.043 nan 8.290 nan 0.000 0.474 114 K N 0.116 120.557 120.400 0.067 0.000 2.163 114 K HA -0.176 4.144 4.320 0.000 0.000 0.210 114 K C 1.720 178.328 176.600 0.014 0.000 1.048 114 K CA 2.019 58.329 56.287 0.037 0.000 0.928 114 K CB -0.563 31.963 32.500 0.043 0.000 0.716 114 K HN 0.599 nan 8.250 nan 0.000 0.459 115 I N -0.173 120.407 120.570 0.018 0.000 2.296 115 I HA -0.095 4.075 4.170 0.000 0.000 0.242 115 I C 1.448 177.544 176.117 -0.036 0.000 1.087 115 I CA 0.869 62.148 61.300 -0.035 0.000 1.393 115 I CB -0.092 37.851 38.000 -0.095 0.000 1.093 115 I HN 0.202 nan 8.210 nan 0.000 0.421 116 I N 0.411 120.976 120.570 -0.008 0.000 3.164 116 I HA -0.104 4.066 4.170 0.000 0.000 0.278 116 I C 1.482 177.598 176.117 -0.002 0.000 1.320 116 I CA 0.959 62.258 61.300 -0.003 0.000 1.422 116 I CB -1.358 36.659 38.000 0.029 0.000 1.066 116 I HN 0.218 nan 8.210 nan 0.000 0.503 117 S N 0.116 115.812 115.700 -0.006 0.000 2.582 117 S HA 0.620 5.090 4.470 0.000 0.000 0.249 117 S C -0.114 174.470 174.600 -0.027 0.000 1.072 117 S CA -0.603 57.592 58.200 -0.009 0.000 1.115 117 S CB -0.706 62.492 63.200 -0.003 0.000 0.790 117 S HN 0.246 nan 8.310 nan 0.000 0.459 118 L N 0.671 121.871 121.223 -0.038 0.000 2.408 118 L HA 0.713 5.053 4.340 0.000 0.000 0.268 118 L C 1.201 178.042 176.870 -0.049 0.000 0.986 118 L CA -0.239 54.566 54.840 -0.058 0.000 0.820 118 L CB 1.248 43.251 42.059 -0.094 0.000 1.303 118 L HN 0.202 nan 8.230 nan 0.000 0.411 119 A N 3.188 125.979 122.820 -0.048 0.000 1.771 119 A HA -0.302 4.018 4.320 0.000 0.000 0.290 119 A C -0.538 177.036 177.584 -0.018 0.000 3.024 119 A CA 2.578 54.596 52.037 -0.032 0.000 0.911 119 A CB -2.724 16.253 19.000 -0.038 0.000 0.802 119 A HN 0.794 nan 8.150 nan 0.000 0.514 120 P HA -0.218 nan 4.420 nan 0.000 0.253 120 P C 0.898 178.207 177.300 0.015 0.000 0.953 120 P CA 1.918 65.018 63.100 0.000 0.000 1.112 120 P CB -0.058 31.634 31.700 -0.013 0.000 0.750 121 E N -2.570 117.644 120.200 0.024 0.000 3.877 121 E HA 0.278 4.628 4.350 0.000 0.000 0.125 121 E C 0.019 176.642 176.600 0.040 0.000 1.063 121 E CA -0.721 55.701 56.400 0.037 0.000 0.802 121 E CB -0.004 29.730 29.700 0.057 0.000 1.933 121 E HN -0.081 nan 8.360 nan 0.000 0.413 122 V N 0.000 119.949 119.914 0.058 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.336 62.300 0.060 0.000 1.235 122 V CB 0.000 31.875 31.823 0.087 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556