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 1vs8_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 0.000 176.201 176.117 0.140 0.000 1.063 2 I CA 0.000 61.377 61.300 0.128 0.000 1.566 2 I CB 0.000 38.038 38.000 0.063 0.000 1.214 3 Q N 1.960 121.876 119.800 0.194 0.000 3.240 3 Q HA -0.123 4.217 4.340 0.000 0.000 0.025 3 Q C -0.388 175.663 176.000 0.085 0.000 1.713 3 Q CA 1.132 57.030 55.803 0.159 0.000 0.238 3 Q CB 0.467 29.330 28.738 0.208 0.000 0.585 3 Q HN 0.747 nan 8.270 nan 0.000 0.322 4 E N 2.341 122.577 120.200 0.059 0.000 2.470 4 E HA -0.119 4.231 4.350 0.000 0.000 0.258 4 E C 0.594 177.216 176.600 0.037 0.000 1.295 4 E CA 0.242 56.665 56.400 0.038 0.000 1.032 4 E CB 0.207 29.923 29.700 0.026 0.000 0.980 4 E HN 0.608 nan 8.360 nan 0.000 0.500 5 Q N -1.274 118.541 119.800 0.025 0.000 1.541 5 Q HA -0.260 4.080 4.340 0.000 0.000 0.326 5 Q C 0.078 176.092 176.000 0.022 0.000 0.865 5 Q CA 1.636 57.452 55.803 0.022 0.000 0.872 5 Q CB -2.223 26.530 28.738 0.025 0.000 3.307 5 Q HN 0.898 nan 8.270 nan 0.000 0.602 6 T N -0.090 114.478 114.554 0.024 0.000 0.541 6 T HA -0.123 4.227 4.350 0.000 0.000 0.774 6 T C -0.115 174.593 174.700 0.014 0.000 0.992 6 T CA 1.141 63.253 62.100 0.021 0.000 4.077 6 T CB -0.389 68.495 68.868 0.028 0.000 2.303 6 T HN 0.522 nan 8.240 nan 0.000 0.398 7 M N 1.487 121.094 119.600 0.011 0.000 2.182 7 M HA 0.446 4.926 4.480 0.000 0.000 0.266 7 M C -1.191 175.111 176.300 0.004 0.000 0.989 7 M CA -0.481 54.823 55.300 0.007 0.000 1.003 7 M CB 1.242 33.846 32.600 0.007 0.000 1.812 7 M HN 0.529 nan 8.290 nan 0.000 0.472 8 L N 1.952 123.174 121.223 -0.001 0.000 2.347 8 L HA 0.621 4.961 4.340 0.000 0.000 0.268 8 L C 0.784 177.649 176.870 -0.008 0.000 1.019 8 L CA -0.387 54.448 54.840 -0.008 0.000 0.806 8 L CB 0.459 42.508 42.059 -0.016 0.000 1.339 8 L HN 0.528 nan 8.230 nan 0.000 0.463 9 N N -1.024 117.668 118.700 -0.013 0.000 2.725 9 N HA 0.730 5.470 4.740 0.000 0.000 0.285 9 N C -1.319 174.184 175.510 -0.013 0.000 1.353 9 N CA -0.117 52.931 53.050 -0.004 0.000 0.805 9 N CB 0.443 38.933 38.487 0.004 0.000 1.114 9 N HN 0.404 nan 8.380 nan 0.000 0.441 10 V N -3.617 116.295 119.914 -0.004 0.000 2.770 10 V HA 0.633 4.753 4.120 0.000 0.000 0.280 10 V C -1.163 174.927 176.094 -0.007 0.000 1.189 10 V CA -1.229 61.055 62.300 -0.027 0.000 0.932 10 V CB 0.807 32.613 31.823 -0.030 0.000 1.065 10 V HN 0.622 nan 8.190 nan 0.000 0.462 11 A N 3.660 126.449 122.820 -0.052 0.000 3.258 11 A HA 0.730 5.050 4.320 0.000 0.000 0.275 11 A C 0.460 177.920 177.584 -0.207 0.000 1.452 11 A CA 0.654 52.677 52.037 -0.023 0.000 1.120 11 A CB -0.689 18.290 19.000 -0.035 0.000 1.107 11 A HN 1.207 nan 8.150 nan 0.000 0.651 12 D N -1.432 118.704 120.400 -0.441 0.000 4.846 12 D HA 0.147 4.787 4.640 0.000 0.000 0.335 12 D C -0.951 174.873 176.300 -0.794 0.000 1.773 12 D CA 0.090 53.703 54.000 -0.646 0.000 0.986 12 D CB -0.213 40.391 40.800 -0.326 0.000 1.526 12 D HN 0.313 nan 8.370 nan 0.000 0.688 13 N N -0.942 117.500 118.700 -0.431 0.000 2.934 13 N HA 0.447 5.187 4.740 0.000 0.000 0.253 13 N C -1.253 174.172 175.510 -0.142 0.000 1.466 13 N CA 0.112 52.995 53.050 -0.278 0.000 0.858 13 N CB 1.316 39.648 38.487 -0.258 0.000 1.459 13 N HN 0.734 nan 8.380 nan 0.000 0.532 14 S N -1.292 114.360 115.700 -0.080 0.000 3.471 14 S HA 0.201 4.671 4.470 0.000 0.000 0.577 14 S C 0.643 175.214 174.600 -0.047 0.000 0.626 14 S CA 1.655 59.824 58.200 -0.051 0.000 1.399 14 S CB -1.771 61.397 63.200 -0.053 0.000 0.984 14 S HN 2.389 nan 8.310 nan 0.000 0.905 15 G N 1.839 110.621 108.800 -0.029 0.000 2.167 15 G HA2 0.242 4.202 3.960 0.000 0.000 0.194 15 G HA3 0.242 4.202 3.960 0.000 0.000 0.194 15 G C 0.562 175.449 174.900 -0.023 0.000 1.027 15 G CA 0.678 45.763 45.100 -0.025 0.000 0.717 15 G HN 2.078 nan 8.290 nan 0.000 0.501 16 A N -0.058 122.755 122.820 -0.012 0.000 2.339 16 A HA 0.752 5.072 4.320 0.000 0.000 0.272 16 A C 1.335 178.927 177.584 0.012 0.000 1.182 16 A CA 1.378 53.418 52.037 0.006 0.000 0.819 16 A CB 0.096 19.120 19.000 0.040 0.000 1.115 16 A HN 1.647 nan 8.150 nan 0.000 0.512 17 R N -2.074 118.442 120.500 0.028 0.000 3.618 17 R HA -0.125 4.215 4.340 0.000 0.000 0.580 17 R C -0.458 175.848 176.300 0.010 0.000 0.243 17 R CA 0.372 56.486 56.100 0.022 0.000 1.793 17 R CB -0.476 29.835 30.300 0.019 0.000 0.969 17 R HN 0.892 nan 8.270 nan 0.000 0.583 18 R N 0.239 120.745 120.500 0.009 0.000 2.466 18 R HA -0.043 4.297 4.340 0.000 0.000 0.272 18 R C 0.291 176.591 176.300 -0.000 0.000 0.924 18 R CA 1.259 57.362 56.100 0.004 0.000 1.107 18 R CB -0.575 29.728 30.300 0.005 0.000 0.853 18 R HN 0.514 nan 8.270 nan 0.000 0.430 19 V N -0.077 119.835 119.914 -0.003 0.000 2.752 19 V HA 0.416 4.536 4.120 0.000 0.000 0.302 19 V C -0.196 175.896 176.094 -0.004 0.000 1.133 19 V CA -1.103 61.193 62.300 -0.006 0.000 0.919 19 V CB 2.122 33.937 31.823 -0.013 0.000 1.026 19 V HN 0.763 nan 8.190 nan 0.000 0.429 20 M N 5.039 124.639 119.600 -0.001 0.000 2.233 20 M HA 0.610 5.090 4.480 0.000 0.000 0.355 20 M C 0.055 176.357 176.300 0.003 0.000 1.191 20 M CA -0.213 55.088 55.300 0.003 0.000 1.101 20 M CB 1.141 33.743 32.600 0.005 0.000 1.592 20 M HN 1.109 nan 8.290 nan 0.000 0.461 21 C N 6.406 125.710 119.300 0.007 0.000 2.605 21 C HA 0.412 4.872 4.460 0.000 0.000 0.404 21 C C 1.274 176.270 174.990 0.012 0.000 1.284 21 C CA -0.356 58.667 59.018 0.010 0.000 2.199 21 C CB -0.733 27.018 27.740 0.018 0.000 2.647 21 C HN 1.022 nan 8.230 nan 0.000 0.604 22 I N 0.310 120.885 120.570 0.009 0.000 4.526 22 I HA 0.521 4.691 4.170 0.000 0.000 0.330 22 I C -0.226 175.895 176.117 0.006 0.000 1.323 22 I CA -0.094 61.211 61.300 0.007 0.000 1.218 22 I CB -0.121 37.881 38.000 0.003 0.000 1.233 22 I HN 0.474 nan 8.210 nan 0.000 0.430 23 K N 1.331 121.735 120.400 0.007 0.000 2.571 23 K HA 0.479 4.799 4.320 0.000 0.000 0.252 23 K C -1.551 175.053 176.600 0.008 0.000 0.956 23 K CA -0.345 55.943 56.287 0.003 0.000 0.822 23 K CB 2.421 34.919 32.500 -0.004 0.000 1.286 23 K HN -0.039 nan 8.250 nan 0.000 0.439 24 V N 6.086 126.004 119.914 0.006 0.000 2.339 24 V HA 0.308 4.428 4.120 0.000 0.000 0.261 24 V C 0.055 176.152 176.094 0.004 0.000 1.058 24 V CA -0.648 61.660 62.300 0.013 0.000 0.897 24 V CB 0.145 31.976 31.823 0.013 0.000 1.052 24 V HN 0.590 nan 8.190 nan 0.000 0.480 25 L N 4.626 125.857 121.223 0.012 0.000 2.367 25 L HA 0.642 4.982 4.340 0.000 0.000 0.275 25 L C 1.029 177.906 176.870 0.012 0.000 1.129 25 L CA 0.358 55.204 54.840 0.009 0.000 0.839 25 L CB 0.588 42.658 42.059 0.017 0.000 1.133 25 L HN 0.842 nan 8.230 nan 0.000 0.453 26 G N 1.477 110.279 108.800 0.003 0.000 2.519 26 G HA2 0.399 4.359 3.960 0.000 0.000 0.229 26 G HA3 0.399 4.359 3.960 0.000 0.000 0.229 26 G C 0.056 174.954 174.900 -0.003 0.000 1.333 26 G CA -0.264 44.839 45.100 0.005 0.000 0.939 26 G HN 1.152 nan 8.290 nan 0.000 0.501 27 G N -0.255 108.539 108.800 -0.010 0.000 2.730 27 G HA2 0.303 4.263 3.960 0.000 0.000 0.686 27 G HA3 0.303 4.263 3.960 0.000 0.000 0.686 27 G C 0.349 175.234 174.900 -0.025 0.000 1.343 27 G CA -0.033 45.060 45.100 -0.013 0.000 0.826 27 G HN 1.556 nan 8.290 nan 0.000 0.582 28 S N 0.996 116.676 115.700 -0.033 0.000 2.563 28 S HA 0.258 4.728 4.470 0.000 0.000 0.269 28 S C 1.095 175.680 174.600 -0.026 0.000 1.364 28 S CA 0.725 58.876 58.200 -0.081 0.000 1.010 28 S CB 0.095 63.250 63.200 -0.074 0.000 0.877 28 S HN 1.183 nan 8.310 nan 0.000 0.549 29 H N -0.477 118.569 119.070 -0.041 0.000 2.740 29 H HA -0.143 4.413 4.556 0.000 0.000 0.306 29 H C 0.356 175.629 175.328 -0.091 0.000 1.096 29 H CA 0.667 56.679 56.048 -0.059 0.000 1.155 29 H CB -0.856 28.873 29.762 -0.054 0.000 1.367 29 H HN 0.349 nan 8.280 nan 0.000 0.387 30 R N 1.824 122.317 120.500 -0.011 0.000 2.507 30 R HA -0.026 4.314 4.340 0.000 0.000 0.341 30 R C 1.360 177.582 176.300 -0.129 0.000 0.960 30 R CA 0.065 56.130 56.100 -0.057 0.000 1.032 30 R CB 0.289 30.567 30.300 -0.036 0.000 0.933 30 R HN 0.296 nan 8.270 nan 0.000 0.418 31 R N 3.300 123.626 120.500 -0.289 0.000 2.082 31 R HA -0.110 4.230 4.340 0.000 0.000 0.228 31 R C 0.404 176.371 176.300 -0.555 0.000 1.140 31 R CA 1.796 57.531 56.100 -0.610 0.000 0.920 31 R CB -0.407 29.157 30.300 -1.227 0.000 0.828 31 R HN 0.477 nan 8.270 nan 0.000 0.430 32 Y N -1.924 118.395 120.300 0.031 0.000 2.693 32 Y HA 0.738 5.288 4.550 0.000 0.000 0.331 32 Y C -0.275 175.642 175.900 0.028 0.000 1.092 32 Y CA -1.618 56.498 58.100 0.027 0.000 1.131 32 Y CB 0.902 39.378 38.460 0.026 0.000 1.318 32 Y HN 0.107 nan 8.280 nan 0.000 0.510 33 A N -0.200 122.746 122.820 0.209 0.000 2.401 33 A HA 0.864 5.184 4.320 0.000 0.000 0.310 33 A C -0.232 177.422 177.584 0.116 0.000 1.075 33 A CA -0.124 51.989 52.037 0.126 0.000 0.746 33 A CB 1.093 20.143 19.000 0.083 0.000 1.277 33 A HN 1.065 nan 8.150 nan 0.000 0.425 34 G N -0.722 108.136 108.800 0.096 0.000 3.107 34 G HA2 0.658 4.618 3.960 0.000 0.000 0.232 34 G HA3 0.658 4.618 3.960 0.000 0.000 0.232 34 G C 0.053 174.991 174.900 0.064 0.000 1.339 34 G CA 0.072 45.220 45.100 0.081 0.000 1.033 34 G HN 1.879 nan 8.290 nan 0.000 0.567 35 V N -1.610 118.342 119.914 0.064 0.000 2.655 35 V HA 0.523 4.643 4.120 0.000 0.000 0.300 35 V C 1.300 177.440 176.094 0.076 0.000 1.044 35 V CA 0.498 62.827 62.300 0.048 0.000 1.095 35 V CB 0.359 32.220 31.823 0.063 0.000 0.952 35 V HN 2.411 nan 8.190 nan 0.000 0.485 36 G N 2.209 111.049 108.800 0.065 0.000 2.147 36 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 36 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 36 G C -0.157 174.891 174.900 0.246 0.000 1.005 36 G CA 0.295 45.516 45.100 0.200 0.000 0.713 36 G HN 0.964 nan 8.290 nan 0.000 0.515 37 D N 0.587 121.066 120.400 0.132 0.000 2.344 37 D HA 0.417 5.057 4.640 0.000 0.000 0.239 37 D C 1.026 177.391 176.300 0.108 0.000 1.064 37 D CA -0.543 53.532 54.000 0.126 0.000 0.829 37 D CB 0.946 41.798 40.800 0.086 0.000 1.129 37 D HN 0.037 nan 8.370 nan 0.000 0.506 38 I N 3.409 124.066 120.570 0.147 0.000 2.752 38 I HA 0.120 4.290 4.170 0.000 0.000 0.287 38 I C 0.543 176.695 176.117 0.058 0.000 1.188 38 I CA 0.298 61.665 61.300 0.112 0.000 1.427 38 I CB 0.298 38.372 38.000 0.125 0.000 1.365 38 I HN 0.245 nan 8.210 nan 0.000 0.585 39 I N 4.364 124.954 120.570 0.033 0.000 2.827 39 I HA 0.222 4.392 4.170 0.000 0.000 0.298 39 I C -0.143 175.981 176.117 0.011 0.000 1.235 39 I CA -1.165 60.148 61.300 0.021 0.000 1.021 39 I CB 2.013 40.024 38.000 0.017 0.000 1.259 39 I HN 0.375 nan 8.210 nan 0.000 0.427 40 K N 3.382 123.788 120.400 0.010 0.000 2.297 40 K HA 0.546 4.866 4.320 0.000 0.000 0.286 40 K C -0.878 175.722 176.600 0.001 0.000 1.053 40 K CA 0.037 56.327 56.287 0.004 0.000 0.940 40 K CB 0.495 32.996 32.500 0.003 0.000 1.019 40 K HN 0.495 nan 8.250 nan 0.000 0.475 41 I N 1.723 122.292 120.570 -0.003 0.000 2.957 41 I HA 0.478 4.648 4.170 0.000 0.000 0.310 41 I C -1.034 175.079 176.117 -0.006 0.000 1.063 41 I CA -0.117 61.180 61.300 -0.006 0.000 1.033 41 I CB 2.603 40.595 38.000 -0.013 0.000 1.230 41 I HN 0.578 nan 8.210 nan 0.000 0.447 42 T N 6.240 120.791 114.554 -0.005 0.000 2.985 42 T HA 0.456 4.806 4.350 0.000 0.000 0.315 42 T C -0.517 174.180 174.700 -0.006 0.000 1.001 42 T CA -0.253 61.844 62.100 -0.005 0.000 1.016 42 T CB 0.310 69.177 68.868 -0.002 0.000 0.993 42 T HN 0.275 nan 8.240 nan 0.000 0.454 43 I N 3.145 123.710 120.570 -0.008 0.000 2.919 43 I HA 0.007 4.177 4.170 0.000 0.000 0.299 43 I C 1.224 177.338 176.117 -0.004 0.000 1.221 43 I CA 0.779 62.075 61.300 -0.008 0.000 1.424 43 I CB 0.198 38.193 38.000 -0.009 0.000 1.358 43 I HN 0.548 nan 8.210 nan 0.000 0.551 44 K N 4.187 124.585 120.400 -0.003 0.000 2.536 44 K HA 0.223 4.543 4.320 0.000 0.000 0.203 44 K C 0.536 177.136 176.600 0.001 0.000 1.063 44 K CA 0.122 56.408 56.287 -0.001 0.000 1.063 44 K CB 0.531 33.031 32.500 0.001 0.000 0.843 44 K HN 0.581 nan 8.250 nan 0.000 0.521 45 E N -0.508 119.693 120.200 0.001 0.000 3.730 45 E HA 0.294 4.644 4.350 0.000 0.000 0.233 45 E C -0.715 175.886 176.600 0.002 0.000 1.281 45 E CA 0.564 56.966 56.400 0.003 0.000 1.519 45 E CB 0.113 29.816 29.700 0.005 0.000 2.292 45 E HN 0.041 nan 8.360 nan 0.000 0.655 46 A N 1.542 124.363 122.820 0.002 0.000 2.439 46 A HA -0.178 4.142 4.320 0.000 0.000 0.686 46 A C 0.218 177.805 177.584 0.005 0.000 0.142 46 A CA 0.796 52.834 52.037 0.001 0.000 0.040 46 A CB -1.806 17.192 19.000 -0.002 0.000 3.973 46 A HN 0.393 nan 8.150 nan 0.000 0.548 47 I N 0.728 121.303 120.570 0.007 0.000 2.577 47 I HA 0.646 4.816 4.170 0.000 0.000 0.300 47 I C -0.595 175.526 176.117 0.006 0.000 0.990 47 I CA -1.925 59.381 61.300 0.010 0.000 1.283 47 I CB 1.125 39.135 38.000 0.017 0.000 1.411 47 I HN 0.478 nan 8.210 nan 0.000 0.515 48 P HA -0.147 nan 4.420 nan 0.000 0.220 48 P C 0.414 177.716 177.300 0.003 0.000 1.144 48 P CA 1.398 64.501 63.100 0.004 0.000 0.800 48 P CB 0.079 31.782 31.700 0.005 0.000 0.772 49 R N -0.260 120.242 120.500 0.004 0.000 2.523 49 R HA 0.502 4.842 4.340 0.000 0.000 0.223 49 R C 0.910 177.209 176.300 -0.002 0.000 1.280 49 R CA 0.414 56.515 56.100 0.003 0.000 1.047 49 R CB -1.066 29.238 30.300 0.006 0.000 1.650 49 R HN 0.194 nan 8.270 nan 0.000 0.545 50 G N 0.806 109.603 108.800 -0.005 0.000 2.825 50 G HA2 -0.228 3.732 3.960 0.000 0.000 0.684 50 G HA3 -0.228 3.732 3.960 0.000 0.000 0.684 50 G C -0.424 174.469 174.900 -0.012 0.000 1.528 50 G CA -0.386 44.707 45.100 -0.012 0.000 0.963 50 G HN 0.306 nan 8.290 nan 0.000 0.577 51 K N 0.286 120.676 120.400 -0.017 0.000 3.127 51 K HA 0.463 4.783 4.320 0.000 0.000 0.236 51 K C -0.067 176.523 176.600 -0.017 0.000 1.271 51 K CA -0.035 56.244 56.287 -0.015 0.000 1.224 51 K CB 0.385 32.877 32.500 -0.014 0.000 1.482 51 K HN 0.627 nan 8.250 nan 0.000 0.435 52 V N 2.194 122.098 119.914 -0.016 0.000 2.637 52 V HA 0.161 4.281 4.120 0.000 0.000 0.274 52 V C -0.328 175.758 176.094 -0.013 0.000 1.004 52 V CA -1.102 61.188 62.300 -0.017 0.000 0.894 52 V CB 1.570 33.378 31.823 -0.024 0.000 1.046 52 V HN 0.298 nan 8.190 nan 0.000 0.467 53 K N 2.628 123.023 120.400 -0.010 0.000 2.185 53 K HA 0.683 5.003 4.320 0.000 0.000 0.240 53 K C -0.125 176.471 176.600 -0.006 0.000 0.983 53 K CA -0.994 55.289 56.287 -0.007 0.000 0.873 53 K CB 2.085 34.582 32.500 -0.005 0.000 1.118 53 K HN 0.304 nan 8.250 nan 0.000 0.441 54 K N -0.337 120.061 120.400 -0.004 0.000 2.580 54 K HA -0.136 4.184 4.320 0.000 0.000 0.278 54 K C 0.945 177.543 176.600 -0.003 0.000 0.960 54 K CA 1.969 58.254 56.287 -0.003 0.000 0.988 54 K CB -0.170 32.329 32.500 -0.001 0.000 0.887 54 K HN 0.936 nan 8.250 nan 0.000 0.509 55 G N 2.082 110.880 108.800 -0.003 0.000 2.353 55 G HA2 -0.281 3.679 3.960 0.000 0.000 0.258 55 G HA3 -0.281 3.679 3.960 0.000 0.000 0.258 55 G C 0.035 174.933 174.900 -0.004 0.000 1.013 55 G CA 0.493 45.592 45.100 -0.003 0.000 0.622 55 G HN 0.752 nan 8.290 nan 0.000 0.535 56 D N 0.318 120.715 120.400 -0.005 0.000 2.472 56 D HA 0.363 5.003 4.640 0.000 0.000 0.237 56 D C 0.204 176.500 176.300 -0.006 0.000 1.141 56 D CA 0.655 54.651 54.000 -0.006 0.000 0.875 56 D CB 1.541 42.336 40.800 -0.008 0.000 1.192 56 D HN 0.156 nan 8.370 nan 0.000 0.450 57 V N 4.614 124.524 119.914 -0.006 0.000 2.409 57 V HA 0.379 4.499 4.120 0.000 0.000 0.290 57 V C 0.413 176.504 176.094 -0.006 0.000 1.017 57 V CA -0.462 61.835 62.300 -0.006 0.000 0.841 57 V CB 1.172 32.993 31.823 -0.004 0.000 1.003 57 V HN 0.348 nan 8.190 nan 0.000 0.426 58 L N 2.993 124.212 121.223 -0.007 0.000 2.218 58 L HA 0.820 5.160 4.340 0.000 0.000 0.243 58 L C -0.696 176.171 176.870 -0.005 0.000 1.132 58 L CA -1.349 53.487 54.840 -0.006 0.000 1.052 58 L CB 1.452 43.505 42.059 -0.011 0.000 1.599 58 L HN 0.219 nan 8.230 nan 0.000 0.468 59 K N -0.295 120.104 120.400 -0.003 0.000 2.281 59 K HA 0.910 5.230 4.320 0.000 0.000 0.242 59 K C -1.195 175.399 176.600 -0.010 0.000 0.971 59 K CA -0.417 55.871 56.287 0.002 0.000 0.834 59 K CB 2.165 34.674 32.500 0.016 0.000 1.181 59 K HN 0.796 nan 8.250 nan 0.000 0.435 60 A N 0.506 123.317 122.820 -0.014 0.000 2.589 60 A HA 0.545 4.865 4.320 0.000 0.000 0.296 60 A C -0.802 176.749 177.584 -0.056 0.000 1.062 60 A CA -0.836 51.174 52.037 -0.045 0.000 0.686 60 A CB 0.679 19.648 19.000 -0.052 0.000 1.282 60 A HN 0.538 nan 8.150 nan 0.000 0.404 61 V N -0.696 119.140 119.914 -0.129 0.000 3.556 61 V HA 0.848 4.968 4.120 0.000 0.000 0.292 61 V C -0.105 175.910 176.094 -0.131 0.000 1.030 61 V CA -0.451 61.750 62.300 -0.165 0.000 1.009 61 V CB 1.354 32.904 31.823 -0.453 0.000 1.242 61 V HN 1.032 nan 8.190 nan 0.000 0.431 62 V N 1.131 120.976 119.914 -0.115 0.000 2.327 62 V HA 0.277 4.397 4.120 0.000 0.000 0.272 62 V C 0.823 176.848 176.094 -0.116 0.000 1.019 62 V CA -0.168 62.079 62.300 -0.088 0.000 0.814 62 V CB 0.510 32.316 31.823 -0.029 0.000 1.040 62 V HN 0.764 nan 8.190 nan 0.000 0.440 63 V N 3.456 123.270 119.914 -0.166 0.000 2.427 63 V HA -0.006 4.114 4.120 0.000 0.000 0.248 63 V C 1.056 176.988 176.094 -0.271 0.000 1.051 63 V CA 1.650 63.830 62.300 -0.200 0.000 1.048 63 V CB -0.444 31.250 31.823 -0.214 0.000 0.666 63 V HN 0.809 nan 8.190 nan 0.000 0.456 64 R N -1.010 119.310 120.500 -0.300 0.000 2.774 64 R HA 0.681 5.021 4.340 0.000 0.000 0.272 64 R C -0.837 175.380 176.300 -0.139 0.000 1.000 64 R CA -0.062 55.772 56.100 -0.444 0.000 0.906 64 R CB 2.288 32.053 30.300 -0.892 0.000 1.227 64 R HN 0.298 nan 8.270 nan 0.000 0.468 65 T N -2.235 112.344 114.554 0.042 0.000 2.749 65 T HA 0.306 4.656 4.350 0.000 0.000 0.310 65 T C 0.162 174.960 174.700 0.163 0.000 1.496 65 T CA -1.126 61.025 62.100 0.086 0.000 1.006 65 T CB 1.796 70.697 68.868 0.055 0.000 1.457 65 T HN 0.424 nan 8.240 nan 0.000 0.497 66 K N 0.138 120.592 120.400 0.091 0.000 2.116 66 K HA 0.094 4.414 4.320 0.000 0.000 0.203 66 K C 2.057 178.682 176.600 0.042 0.000 1.052 66 K CA 0.762 57.091 56.287 0.070 0.000 0.952 66 K CB -0.063 32.458 32.500 0.034 0.000 0.729 66 K HN 0.470 nan 8.250 nan 0.000 0.446 67 K N 0.156 120.570 120.400 0.024 0.000 2.160 67 K HA -0.088 4.232 4.320 0.000 0.000 0.206 67 K C 0.620 177.230 176.600 0.017 0.000 1.047 67 K CA 0.906 57.194 56.287 0.000 0.000 0.930 67 K CB -0.230 32.258 32.500 -0.021 0.000 0.720 67 K HN 0.356 nan 8.250 nan 0.000 0.450 68 G N 0.556 109.390 108.800 0.057 0.000 2.767 68 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 68 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 68 G C -0.482 174.448 174.900 0.050 0.000 1.213 68 G CA -0.674 44.455 45.100 0.049 0.000 0.803 68 G HN 0.027 nan 8.290 nan 0.000 0.603 69 V N 2.740 122.694 119.914 0.066 0.000 2.743 69 V HA 0.981 5.101 4.120 0.000 0.000 0.301 69 V C 0.659 176.768 176.094 0.024 0.000 1.057 69 V CA 0.569 62.907 62.300 0.064 0.000 1.006 69 V CB 1.645 33.532 31.823 0.107 0.000 1.024 69 V HN 1.574 nan 8.190 nan 0.000 0.473 70 R N 2.926 123.441 120.500 0.026 0.000 2.728 70 R HA 0.664 5.004 4.340 0.000 0.000 0.259 70 R C -0.773 175.538 176.300 0.018 0.000 1.057 70 R CA -0.776 55.331 56.100 0.012 0.000 0.908 70 R CB 1.283 31.584 30.300 0.001 0.000 1.259 70 R HN 0.437 nan 8.270 nan 0.000 0.472 71 R N 0.514 121.023 120.500 0.015 0.000 4.881 71 R HA 0.286 4.626 4.340 0.000 0.000 0.095 71 R C -1.523 174.784 176.300 0.012 0.000 0.840 71 R CA 0.609 56.719 56.100 0.016 0.000 0.670 71 R CB -1.132 29.181 30.300 0.022 0.000 0.923 71 R HN 0.635 nan 8.270 nan 0.000 0.368 72 P HA -0.211 nan 4.420 nan 0.000 0.219 72 P C 0.684 177.987 177.300 0.006 0.000 0.910 72 P CA 1.878 64.984 63.100 0.009 0.000 1.033 72 P CB -0.680 31.025 31.700 0.009 0.000 0.630 73 D N -0.674 119.728 120.400 0.004 0.000 2.190 73 D HA -0.113 4.527 4.640 0.000 0.000 0.200 73 D C 1.453 177.753 176.300 0.000 0.000 0.992 73 D CA 1.893 55.894 54.000 0.001 0.000 0.854 73 D CB -0.897 39.903 40.800 -0.000 0.000 0.936 73 D HN 0.672 nan 8.370 nan 0.000 0.462 74 G N -0.527 108.273 108.800 -0.000 0.000 2.164 74 G HA2 -0.189 3.771 3.960 0.000 0.000 0.154 74 G HA3 -0.189 3.771 3.960 0.000 0.000 0.154 74 G C -0.045 174.851 174.900 -0.007 0.000 1.014 74 G CA 0.077 45.175 45.100 -0.002 0.000 0.683 74 G HN 0.350 nan 8.290 nan 0.000 0.500 75 S N 0.389 116.084 115.700 -0.009 0.000 2.515 75 S HA 0.371 4.841 4.470 0.000 0.000 0.285 75 S C 0.716 175.302 174.600 -0.023 0.000 1.265 75 S CA 0.095 58.284 58.200 -0.017 0.000 1.079 75 S CB 1.368 64.558 63.200 -0.017 0.000 0.877 75 S HN 0.688 nan 8.310 nan 0.000 0.493 76 V N 6.689 126.583 119.914 -0.034 0.000 2.247 76 V HA 0.267 4.386 4.120 0.000 0.000 0.262 76 V C 0.216 176.261 176.094 -0.082 0.000 1.096 76 V CA -0.426 61.848 62.300 -0.043 0.000 0.895 76 V CB -0.448 31.354 31.823 -0.035 0.000 1.141 76 V HN 0.706 nan 8.190 nan 0.000 0.478 77 I N 5.267 125.775 120.570 -0.103 0.000 2.575 77 I HA 0.565 4.735 4.170 0.000 0.000 0.285 77 I C 0.549 176.504 176.117 -0.271 0.000 1.085 77 I CA -0.129 61.042 61.300 -0.215 0.000 1.403 77 I CB 0.569 38.436 38.000 -0.223 0.000 1.409 77 I HN 0.691 nan 8.210 nan 0.000 0.557 78 R N 4.513 124.753 120.500 -0.433 0.000 2.561 78 R HA 0.552 4.892 4.340 0.000 0.000 0.266 78 R C -2.134 173.914 176.300 -0.421 0.000 1.091 78 R CA -0.756 55.155 56.100 -0.316 0.000 0.927 78 R CB 0.992 31.227 30.300 -0.108 0.000 1.240 78 R HN 0.311 nan 8.270 nan 0.000 0.449 79 F N 1.574 121.522 119.950 -0.002 0.000 2.458 79 F HA 0.297 4.824 4.527 0.000 0.000 0.330 79 F C 1.094 176.891 175.800 -0.004 0.000 1.082 79 F CA -1.156 56.843 58.000 -0.002 0.000 0.995 79 F CB 1.323 40.323 39.000 0.001 0.000 1.170 79 F HN 0.674 nan 8.300 nan 0.000 0.478 80 D N -0.446 120.059 120.400 0.175 0.000 2.339 80 D HA 0.110 4.750 4.640 0.000 0.000 0.217 80 D C 0.580 176.937 176.300 0.096 0.000 1.050 80 D CA 0.148 54.206 54.000 0.097 0.000 0.856 80 D CB -0.074 40.760 40.800 0.057 0.000 0.922 80 D HN 0.569 nan 8.370 nan 0.000 0.518 81 G N 0.123 109.007 108.800 0.140 0.000 2.335 81 G HA2 0.346 4.306 3.960 0.000 0.000 0.316 81 G HA3 0.346 4.306 3.960 0.000 0.000 0.316 81 G C -0.701 174.212 174.900 0.021 0.000 1.129 81 G CA -0.762 44.378 45.100 0.066 0.000 0.899 81 G HN -0.078 nan 8.290 nan 0.000 0.448 82 N N 1.327 120.026 118.700 -0.000 0.000 2.949 82 N HA 0.478 5.218 4.740 0.000 0.000 0.243 82 N C 0.816 176.297 175.510 -0.049 0.000 1.113 82 N CA -0.199 52.839 53.050 -0.020 0.000 0.980 82 N CB 1.393 39.880 38.487 -0.001 0.000 1.256 82 N HN 0.720 nan 8.380 nan 0.000 0.508 83 A N 0.033 122.793 122.820 -0.100 0.000 2.250 83 A HA 0.294 4.614 4.320 0.000 0.000 0.284 83 A C 1.182 178.714 177.584 -0.088 0.000 1.269 83 A CA 0.120 52.093 52.037 -0.108 0.000 0.834 83 A CB -0.137 18.758 19.000 -0.175 0.000 1.146 83 A HN 0.668 nan 8.150 nan 0.000 0.509 84 C N -4.898 114.343 119.300 -0.099 0.000 3.322 84 C HA 0.388 4.848 4.460 0.000 0.000 0.176 84 C C -0.677 174.238 174.990 -0.126 0.000 2.619 84 C CA 0.996 59.958 59.018 -0.094 0.000 0.958 84 C CB -0.597 27.104 27.740 -0.064 0.000 1.325 84 C HN 1.696 nan 8.230 nan 0.000 0.682 85 V N 2.826 122.669 119.914 -0.118 0.000 3.765 85 V HA -0.146 3.974 4.120 0.000 0.000 0.447 85 V C -0.086 175.932 176.094 -0.127 0.000 0.680 85 V CA 0.883 63.099 62.300 -0.140 0.000 1.894 85 V CB -1.959 29.757 31.823 -0.178 0.000 2.321 85 V HN 0.699 nan 8.190 nan 0.000 0.492 86 L N 4.199 125.363 121.223 -0.099 0.000 2.477 86 L HA 0.324 4.664 4.340 0.000 0.000 0.289 86 L C 0.413 177.241 176.870 -0.071 0.000 1.279 86 L CA 0.563 55.358 54.840 -0.074 0.000 0.825 86 L CB 0.111 42.133 42.059 -0.061 0.000 1.085 86 L HN 0.522 nan 8.230 nan 0.000 0.548 87 L N 1.207 122.404 121.223 -0.043 0.000 2.543 87 L HA 0.285 4.625 4.340 0.000 0.000 0.265 87 L C -0.645 176.221 176.870 -0.008 0.000 0.945 87 L CA -0.922 53.906 54.840 -0.022 0.000 0.869 87 L CB 1.924 43.983 42.059 -0.001 0.000 1.294 87 L HN 0.720 nan 8.230 nan 0.000 0.405 88 N N 2.616 121.314 118.700 -0.004 0.000 2.479 88 N HA 0.041 4.781 4.740 0.000 0.000 0.257 88 N C 0.233 175.747 175.510 0.007 0.000 1.232 88 N CA -0.211 52.838 53.050 -0.002 0.000 0.920 88 N CB 0.923 39.408 38.487 -0.002 0.000 1.105 88 N HN 0.585 nan 8.380 nan 0.000 0.444 89 N N 2.326 121.028 118.700 0.004 0.000 2.002 89 N HA -0.209 4.531 4.740 0.000 0.000 0.199 89 N C 0.958 176.474 175.510 0.010 0.000 1.060 89 N CA 1.477 54.532 53.050 0.007 0.000 0.867 89 N CB -0.609 37.879 38.487 0.003 0.000 1.069 89 N HN 0.633 nan 8.380 nan 0.000 0.430 90 N N 0.900 119.604 118.700 0.007 0.000 2.348 90 N HA -0.081 4.659 4.740 0.000 0.000 0.185 90 N C 0.282 175.798 175.510 0.009 0.000 1.019 90 N CA 0.680 53.734 53.050 0.006 0.000 0.880 90 N CB -0.068 38.420 38.487 0.003 0.000 0.965 90 N HN 0.332 nan 8.380 nan 0.000 0.437 91 S N -0.164 115.545 115.700 0.014 0.000 2.614 91 S HA 0.333 4.803 4.470 0.000 0.000 0.288 91 S C 0.237 174.859 174.600 0.037 0.000 1.137 91 S CA -0.883 57.329 58.200 0.020 0.000 0.992 91 S CB 2.306 65.516 63.200 0.015 0.000 1.026 91 S HN -0.118 nan 8.310 nan 0.000 0.486 92 E N 1.434 121.667 120.200 0.056 0.000 2.520 92 E HA -0.056 4.294 4.350 0.000 0.000 0.201 92 E C 0.424 177.105 176.600 0.135 0.000 1.122 92 E CA 0.283 56.748 56.400 0.109 0.000 0.896 92 E CB -0.220 29.569 29.700 0.148 0.000 0.891 92 E HN 0.764 nan 8.360 nan 0.000 0.533 93 Q N 1.940 121.789 119.800 0.081 0.000 2.340 93 Q HA 0.109 4.449 4.340 0.000 0.000 0.249 93 Q C -2.193 173.827 176.000 0.033 0.000 0.957 93 Q CA -1.902 53.943 55.803 0.070 0.000 0.882 93 Q CB 0.898 29.660 28.738 0.041 0.000 1.235 93 Q HN -0.047 nan 8.270 nan 0.000 0.439 94 P HA -0.040 nan 4.420 nan 0.000 0.271 94 P C -0.270 177.011 177.300 -0.032 0.000 1.218 94 P CA 0.454 63.535 63.100 -0.032 0.000 0.780 94 P CB 0.625 32.290 31.700 -0.057 0.000 0.901 95 I N 0.432 120.975 120.570 -0.045 0.000 3.891 95 I HA 0.275 4.445 4.170 0.000 0.000 0.331 95 I C 0.295 176.377 176.117 -0.058 0.000 1.406 95 I CA -0.110 61.165 61.300 -0.041 0.000 1.139 95 I CB -0.287 37.691 38.000 -0.036 0.000 1.056 95 I HN 0.324 nan 8.210 nan 0.000 0.399 96 G N -0.242 108.513 108.800 -0.076 0.000 2.452 96 G HA2 0.338 4.298 3.960 0.000 0.000 0.324 96 G HA3 0.338 4.298 3.960 0.000 0.000 0.324 96 G C 0.801 175.646 174.900 -0.092 0.000 1.214 96 G CA 0.207 45.246 45.100 -0.102 0.000 0.947 96 G HN 0.258 nan 8.290 nan 0.000 0.478 97 T N -0.373 114.128 114.554 -0.088 0.000 2.639 97 T HA -0.048 4.302 4.350 0.000 0.000 0.261 97 T C 1.233 175.888 174.700 -0.075 0.000 1.053 97 T CA 0.852 62.913 62.100 -0.065 0.000 1.158 97 T CB -0.232 68.608 68.868 -0.048 0.000 0.863 97 T HN 0.689 nan 8.240 nan 0.000 0.413 98 R N 0.677 121.109 120.500 -0.114 0.000 2.797 98 R HA 0.766 5.106 4.340 0.000 0.000 0.251 98 R C -0.918 175.251 176.300 -0.219 0.000 1.107 98 R CA -0.982 55.050 56.100 -0.114 0.000 1.084 98 R CB 1.111 31.380 30.300 -0.052 0.000 1.205 98 R HN 0.378 nan 8.270 nan 0.000 0.515 99 I N 1.073 121.555 120.570 -0.147 0.000 2.533 99 I HA 0.375 4.545 4.170 0.000 0.000 0.290 99 I C -0.561 175.579 176.117 0.038 0.000 1.056 99 I CA -0.838 60.364 61.300 -0.164 0.000 1.057 99 I CB 2.079 40.025 38.000 -0.089 0.000 1.240 99 I HN 0.455 nan 8.210 nan 0.000 0.423 100 F N 2.729 122.653 119.950 -0.043 0.000 2.380 100 F HA 0.595 5.122 4.527 -0.000 0.000 0.321 100 F C 1.272 177.043 175.800 -0.050 0.000 1.103 100 F CA -0.497 57.480 58.000 -0.039 0.000 1.067 100 F CB 1.494 40.472 39.000 -0.036 0.000 1.265 100 F HN 0.632 nan 8.300 nan 0.000 0.517 101 G N 1.882 110.781 108.800 0.164 0.000 2.960 101 G HA2 -0.214 3.746 3.960 0.000 0.000 0.267 101 G HA3 -0.214 3.746 3.960 0.000 0.000 0.267 101 G C -2.904 172.015 174.900 0.032 0.000 1.492 101 G CA -1.194 43.942 45.100 0.061 0.000 0.953 101 G HN 0.476 nan 8.290 nan 0.000 0.555 102 P HA 0.531 nan 4.420 nan 0.000 0.276 102 P C 0.603 177.870 177.300 -0.055 0.000 1.261 102 P CA 0.486 63.609 63.100 0.038 0.000 0.800 102 P CB 1.497 33.288 31.700 0.152 0.000 1.066 103 V N -2.313 117.600 119.914 -0.001 0.000 5.412 103 V HA 0.839 4.959 4.120 0.000 0.000 0.289 103 V C -0.123 176.018 176.094 0.078 0.000 1.523 103 V CA -0.155 62.120 62.300 -0.042 0.000 0.771 103 V CB 0.739 32.547 31.823 -0.025 0.000 1.379 103 V HN 0.810 nan 8.190 nan 0.000 0.431 104 T N -1.642 112.959 114.554 0.078 0.000 2.693 104 T HA 0.449 4.799 4.350 0.000 0.000 0.304 104 T C 0.147 174.902 174.700 0.090 0.000 1.471 104 T CA -0.200 61.976 62.100 0.126 0.000 0.993 104 T CB 1.561 70.534 68.868 0.174 0.000 1.554 104 T HN 1.044 nan 8.240 nan 0.000 0.496 105 R N 0.190 120.743 120.500 0.087 0.000 2.310 105 R HA 0.175 4.515 4.340 0.000 0.000 0.202 105 R C 0.218 176.562 176.300 0.073 0.000 0.933 105 R CA 0.702 56.844 56.100 0.070 0.000 1.054 105 R CB -0.513 29.821 30.300 0.057 0.000 0.985 105 R HN 0.630 nan 8.270 nan 0.000 0.489 106 E N 0.558 120.809 120.200 0.086 0.000 2.250 106 E HA 0.032 4.382 4.350 0.000 0.000 0.192 106 E C 1.262 177.934 176.600 0.121 0.000 0.986 106 E CA 0.268 56.722 56.400 0.090 0.000 0.849 106 E CB -0.075 29.681 29.700 0.093 0.000 0.797 106 E HN 0.100 nan 8.360 nan 0.000 0.482 107 L N 0.494 121.794 121.223 0.128 0.000 2.554 107 L HA 0.106 4.446 4.340 0.000 0.000 0.226 107 L C 1.642 178.620 176.870 0.180 0.000 1.137 107 L CA 0.639 55.594 54.840 0.191 0.000 0.863 107 L CB -0.024 42.090 42.059 0.091 0.000 0.985 107 L HN -0.129 nan 8.230 nan 0.000 0.451 108 R N 0.309 120.876 120.500 0.112 0.000 2.377 108 R HA -0.012 4.328 4.340 0.000 0.000 0.207 108 R C 0.620 176.959 176.300 0.066 0.000 1.075 108 R CA 0.576 56.725 56.100 0.081 0.000 1.035 108 R CB -1.179 29.156 30.300 0.059 0.000 0.857 108 R HN 0.545 nan 8.270 nan 0.000 0.475 109 S N -0.227 115.518 115.700 0.074 0.000 2.562 109 S HA 0.032 4.502 4.470 0.000 0.000 0.281 109 S C 0.377 174.971 174.600 -0.009 0.000 1.333 109 S CA -0.524 57.678 58.200 0.003 0.000 1.052 109 S CB 1.211 64.367 63.200 -0.073 0.000 0.884 109 S HN 0.338 nan 8.310 nan 0.000 0.506 110 E N 1.213 121.394 120.200 -0.031 0.000 2.526 110 E HA 0.002 4.352 4.350 0.000 0.000 0.198 110 E C 1.273 177.837 176.600 -0.060 0.000 1.091 110 E CA 0.284 56.669 56.400 -0.025 0.000 0.880 110 E CB 0.014 29.701 29.700 -0.022 0.000 0.873 110 E HN 0.494 nan 8.360 nan 0.000 0.527 111 K N -0.358 119.955 120.400 -0.145 0.000 2.128 111 K HA 0.049 4.369 4.320 0.000 0.000 0.202 111 K C 1.606 178.089 176.600 -0.195 0.000 1.050 111 K CA 0.980 57.115 56.287 -0.253 0.000 0.966 111 K CB -0.175 32.034 32.500 -0.485 0.000 0.759 111 K HN 0.245 nan 8.250 nan 0.000 0.454 112 F N 0.473 120.420 119.950 -0.004 0.000 2.164 112 F HA -0.035 4.492 4.527 0.000 0.000 0.287 112 F C 1.806 177.601 175.800 -0.008 0.000 1.086 112 F CA -0.065 57.931 58.000 -0.008 0.000 1.249 112 F CB -0.080 38.914 39.000 -0.009 0.000 1.059 112 F HN -0.233 nan 8.300 nan 0.000 0.490 113 M N 0.275 119.994 119.600 0.199 0.000 4.413 113 M HA -0.507 3.973 4.480 0.000 0.000 0.272 113 M C 1.792 178.141 176.300 0.082 0.000 0.401 113 M CA 2.377 57.740 55.300 0.105 0.000 0.955 113 M CB -1.897 30.739 32.600 0.061 0.000 1.534 113 M HN 0.148 nan 8.290 nan 0.000 0.353 114 K N 0.237 120.680 120.400 0.072 0.000 2.207 114 K HA -0.158 4.162 4.320 0.000 0.000 0.208 114 K C 1.796 178.409 176.600 0.021 0.000 1.046 114 K CA 2.310 58.621 56.287 0.039 0.000 0.929 114 K CB -0.369 32.152 32.500 0.034 0.000 0.720 114 K HN 0.613 nan 8.250 nan 0.000 0.463 115 I N 0.508 121.095 120.570 0.028 0.000 2.235 115 I HA -0.143 4.027 4.170 0.000 0.000 0.241 115 I C 1.578 177.692 176.117 -0.004 0.000 1.085 115 I CA 1.043 62.331 61.300 -0.020 0.000 1.378 115 I CB -0.035 37.915 38.000 -0.084 0.000 1.076 115 I HN 0.254 nan 8.210 nan 0.000 0.415 116 I N -0.632 119.955 120.570 0.029 0.000 3.528 116 I HA 0.012 4.182 4.170 0.000 0.000 0.298 116 I C 0.579 176.713 176.117 0.028 0.000 1.281 116 I CA 0.560 61.879 61.300 0.031 0.000 1.269 116 I CB -0.720 37.312 38.000 0.053 0.000 1.013 116 I HN 0.211 nan 8.210 nan 0.000 0.512 117 S N 0.977 116.690 115.700 0.022 0.000 2.592 117 S HA 0.651 5.121 4.470 0.000 0.000 0.243 117 S C -0.307 174.302 174.600 0.015 0.000 1.160 117 S CA -0.618 57.595 58.200 0.020 0.000 1.145 117 S CB -0.148 63.065 63.200 0.021 0.000 0.909 117 S HN 0.364 nan 8.310 nan 0.000 0.487 118 L N 0.108 121.339 121.223 0.014 0.000 2.518 118 L HA 0.734 5.074 4.340 0.000 0.000 0.257 118 L C -0.216 176.670 176.870 0.028 0.000 0.980 118 L CA -0.763 54.086 54.840 0.016 0.000 0.837 118 L CB 1.784 43.842 42.059 -0.002 0.000 1.410 118 L HN 0.242 nan 8.230 nan 0.000 0.410 119 A N 1.418 124.266 122.820 0.046 0.000 2.416 119 A HA -0.098 4.222 4.320 0.000 0.000 0.293 119 A C -2.194 175.416 177.584 0.044 0.000 1.452 119 A CA -0.603 51.470 52.037 0.060 0.000 0.738 119 A CB -1.998 17.046 19.000 0.074 0.000 1.123 119 A HN 0.513 nan 8.150 nan 0.000 0.389 120 P HA 0.138 nan 4.420 nan 0.000 0.207 120 P C -0.046 177.277 177.300 0.038 0.000 0.945 120 P CA 1.806 64.926 63.100 0.033 0.000 1.033 120 P CB -0.094 31.623 31.700 0.029 0.000 1.023 121 E N 2.327 122.552 120.200 0.041 0.000 2.683 121 E HA 0.338 4.688 4.350 0.000 0.000 0.339 121 E C -0.389 176.246 176.600 0.058 0.000 0.921 121 E CA -0.538 55.893 56.400 0.052 0.000 0.786 121 E CB 0.611 30.350 29.700 0.064 0.000 1.363 121 E HN 0.144 nan 8.360 nan 0.000 0.401 122 V N 0.000 119.948 119.914 0.057 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 31.872 31.823 0.082 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556