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 3e1d_1_D 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 0.000 176.281 176.117 0.274 0.000 1.063 2 I CA 0.000 61.436 61.300 0.227 0.000 1.566 2 I CB 0.000 38.089 38.000 0.149 0.000 1.214 3 Q N 3.386 123.295 119.800 0.181 0.000 2.878 3 Q HA 0.625 4.965 4.340 0.001 0.000 0.341 3 Q C -0.994 175.048 176.000 0.070 0.000 0.824 3 Q CA -1.172 54.698 55.803 0.112 0.000 0.811 3 Q CB 1.413 30.248 28.738 0.160 0.000 1.364 3 Q HN 0.348 nan 8.270 nan 0.000 0.514 4 E N 0.712 120.940 120.200 0.046 0.000 2.467 4 E HA -0.150 4.200 4.350 0.001 0.000 0.264 4 E C -0.310 176.311 176.600 0.034 0.000 1.020 4 E CA 1.000 57.420 56.400 0.033 0.000 0.945 4 E CB 0.187 29.899 29.700 0.020 0.000 0.942 4 E HN 0.596 nan 8.360 nan 0.000 0.449 5 Q N -0.914 118.901 119.800 0.026 0.000 2.243 5 Q HA -0.246 4.094 4.340 0.001 0.000 0.208 5 Q C -0.209 175.803 176.000 0.020 0.000 0.722 5 Q CA 1.193 57.008 55.803 0.020 0.000 1.420 5 Q CB -1.769 26.979 28.738 0.016 0.000 1.787 5 Q HN 0.524 nan 8.270 nan 0.000 0.653 6 T N 1.448 116.018 114.554 0.027 0.000 2.829 6 T HA 0.192 4.542 4.350 0.001 0.000 0.293 6 T C 0.237 174.944 174.700 0.013 0.000 0.970 6 T CA 0.154 62.267 62.100 0.022 0.000 1.168 6 T CB 0.305 69.195 68.868 0.037 0.000 0.911 6 T HN 0.172 nan 8.240 nan 0.000 0.535 7 M N 5.384 124.986 119.600 0.004 0.000 2.200 7 M HA 0.384 4.865 4.480 0.001 0.000 0.355 7 M C -0.897 175.399 176.300 -0.007 0.000 1.283 7 M CA -0.139 55.160 55.300 -0.001 0.000 1.124 7 M CB 0.217 32.815 32.600 -0.003 0.000 1.625 7 M HN 0.549 nan 8.290 nan 0.000 0.463 8 L N 3.790 125.008 121.223 -0.009 0.000 2.293 8 L HA 0.689 5.029 4.340 0.001 0.000 0.264 8 L C 0.061 176.917 176.870 -0.023 0.000 1.029 8 L CA -0.886 53.943 54.840 -0.019 0.000 0.897 8 L CB 1.879 43.930 42.059 -0.014 0.000 1.497 8 L HN 0.796 nan 8.230 nan 0.000 0.495 9 N N -2.025 116.654 118.700 -0.034 0.000 3.441 9 N HA 0.207 4.947 4.740 0.001 0.000 0.313 9 N C -1.703 173.783 175.510 -0.040 0.000 1.526 9 N CA -0.501 52.529 53.050 -0.034 0.000 0.871 9 N CB 1.641 40.102 38.487 -0.044 0.000 1.779 9 N HN 0.137 nan 8.380 nan 0.000 0.529 10 V N 1.486 121.379 119.914 -0.035 0.000 2.529 10 V HA 0.414 4.534 4.120 0.001 0.000 0.292 10 V C 0.931 176.981 176.094 -0.073 0.000 1.028 10 V CA 1.084 63.377 62.300 -0.013 0.000 1.074 10 V CB 0.324 32.173 31.823 0.043 0.000 0.958 10 V HN 0.856 nan 8.190 nan 0.000 0.481 11 A N 3.557 126.361 122.820 -0.026 0.000 1.535 11 A HA 0.199 4.519 4.320 0.001 0.000 0.215 11 A C 0.761 178.369 177.584 0.041 0.000 1.813 11 A CA -0.014 52.002 52.037 -0.036 0.000 1.373 11 A CB -0.208 18.738 19.000 -0.091 0.000 1.304 11 A HN 0.636 nan 8.150 nan 0.000 0.391 12 D N 1.538 121.956 120.400 0.030 0.000 2.450 12 D HA 0.032 4.673 4.640 0.001 0.000 0.247 12 D C 0.244 176.589 176.300 0.075 0.000 1.162 12 D CA 0.005 54.035 54.000 0.050 0.000 0.879 12 D CB 0.524 41.338 40.800 0.024 0.000 1.163 12 D HN 0.214 nan 8.370 nan 0.000 0.472 13 N N 2.284 121.039 118.700 0.092 0.000 2.396 13 N HA -0.171 4.569 4.740 0.001 0.000 0.191 13 N C 1.410 176.948 175.510 0.047 0.000 1.015 13 N CA 0.666 53.765 53.050 0.081 0.000 0.893 13 N CB -0.097 38.403 38.487 0.022 0.000 0.956 13 N HN 0.286 nan 8.380 nan 0.000 0.445 14 S N -0.391 115.329 115.700 0.034 0.000 2.428 14 S HA -0.006 4.464 4.470 0.001 0.000 0.230 14 S C 1.776 176.388 174.600 0.021 0.000 1.014 14 S CA 0.808 59.021 58.200 0.022 0.000 0.957 14 S CB -0.308 62.902 63.200 0.017 0.000 0.784 14 S HN 0.525 nan 8.310 nan 0.000 0.499 15 G N 1.498 110.311 108.800 0.023 0.000 3.340 15 G HA2 0.451 4.411 3.960 0.001 0.000 0.240 15 G HA3 0.451 4.411 3.960 0.001 0.000 0.240 15 G C 0.312 175.221 174.900 0.016 0.000 1.327 15 G CA 0.082 45.190 45.100 0.013 0.000 1.170 15 G HN 0.573 nan 8.290 nan 0.000 0.520 16 A N -0.144 122.690 122.820 0.023 0.000 2.507 16 A HA 0.443 4.764 4.320 0.001 0.000 0.235 16 A C 1.681 179.275 177.584 0.016 0.000 1.070 16 A CA 0.683 52.736 52.037 0.026 0.000 0.768 16 A CB 0.126 19.141 19.000 0.024 0.000 1.011 16 A HN 0.640 nan 8.150 nan 0.000 0.502 17 R N -0.300 120.211 120.500 0.018 0.000 1.625 17 R HA -0.282 4.058 4.340 0.001 0.000 0.111 17 R C -0.156 176.147 176.300 0.005 0.000 0.948 17 R CA 2.617 58.724 56.100 0.012 0.000 0.424 17 R CB -0.646 29.661 30.300 0.012 0.000 0.571 17 R HN 0.864 nan 8.270 nan 0.000 0.263 18 R N -0.579 119.924 120.500 0.004 0.000 2.515 18 R HA 0.594 4.935 4.340 0.001 0.000 0.291 18 R C -1.635 174.667 176.300 0.003 0.000 1.046 18 R CA -0.247 55.855 56.100 0.002 0.000 0.914 18 R CB 2.594 32.896 30.300 0.002 0.000 1.191 18 R HN 0.132 nan 8.270 nan 0.000 0.435 19 V N 4.371 124.286 119.914 0.002 0.000 2.950 19 V HA 0.502 4.622 4.120 0.001 0.000 0.295 19 V C -1.756 174.340 176.094 0.003 0.000 1.297 19 V CA -0.651 61.651 62.300 0.004 0.000 0.962 19 V CB 2.480 34.305 31.823 0.004 0.000 1.081 19 V HN 0.659 nan 8.190 nan 0.000 0.432 20 M N 5.362 124.966 119.600 0.006 0.000 2.465 20 M HA 0.554 5.034 4.480 0.001 0.000 0.316 20 M C -0.485 175.822 176.300 0.012 0.000 1.121 20 M CA -0.030 55.276 55.300 0.009 0.000 0.934 20 M CB 1.501 34.107 32.600 0.010 0.000 1.692 20 M HN 0.776 nan 8.290 nan 0.000 0.444 21 C N 5.169 124.479 119.300 0.016 0.000 2.566 21 C HA 0.452 4.912 4.460 0.001 0.000 0.393 21 C C 1.280 176.285 174.990 0.025 0.000 1.309 21 C CA -0.338 58.694 59.018 0.023 0.000 1.801 21 C CB -1.529 26.229 27.740 0.030 0.000 2.493 21 C HN 0.885 nan 8.230 nan 0.000 0.575 22 I N 2.505 123.090 120.570 0.024 0.000 4.312 22 I HA 0.482 4.652 4.170 0.001 0.000 0.324 22 I C 0.381 176.515 176.117 0.028 0.000 1.298 22 I CA 0.539 61.854 61.300 0.024 0.000 1.231 22 I CB -0.491 37.520 38.000 0.020 0.000 1.152 22 I HN 0.471 nan 8.210 nan 0.000 0.421 23 K N 0.618 121.035 120.400 0.029 0.000 2.527 23 K HA 0.720 5.041 4.320 0.001 0.000 0.260 23 K C -1.454 175.166 176.600 0.033 0.000 0.937 23 K CA -0.789 55.517 56.287 0.031 0.000 0.826 23 K CB 3.663 36.179 32.500 0.027 0.000 1.359 23 K HN -0.125 nan 8.250 nan 0.000 0.434 24 V N 2.471 122.406 119.914 0.035 0.000 2.732 24 V HA 0.556 4.677 4.120 0.001 0.000 0.310 24 V C -0.645 175.466 176.094 0.028 0.000 1.053 24 V CA -0.966 61.354 62.300 0.034 0.000 0.957 24 V CB 1.582 33.424 31.823 0.032 0.000 1.018 24 V HN 0.575 nan 8.190 nan 0.000 0.452 25 L N 1.825 123.064 121.223 0.027 0.000 2.371 25 L HA 0.935 5.275 4.340 0.001 0.000 0.262 25 L C 0.357 177.237 176.870 0.017 0.000 1.006 25 L CA 0.775 55.627 54.840 0.019 0.000 0.818 25 L CB 2.134 44.204 42.059 0.019 0.000 1.354 25 L HN 0.970 nan 8.230 nan 0.000 0.415 26 G N 1.803 110.607 108.800 0.007 0.000 2.427 26 G HA2 0.460 4.420 3.960 0.001 0.000 0.193 26 G HA3 0.460 4.420 3.960 0.001 0.000 0.193 26 G C 0.201 175.099 174.900 -0.004 0.000 1.086 26 G CA -0.059 45.043 45.100 0.003 0.000 0.818 26 G HN 1.773 nan 8.290 nan 0.000 0.490 27 G N -1.369 107.423 108.800 -0.015 0.000 2.381 27 G HA2 0.442 4.403 3.960 0.001 0.000 0.672 27 G HA3 0.442 4.403 3.960 0.001 0.000 0.672 27 G C -0.079 174.793 174.900 -0.047 0.000 1.324 27 G CA 0.239 45.322 45.100 -0.028 0.000 0.975 27 G HN 1.662 nan 8.290 nan 0.000 0.593 28 S N -0.079 115.572 115.700 -0.082 0.000 2.516 28 S HA 0.412 4.882 4.470 0.001 0.000 0.282 28 S C 1.262 175.851 174.600 -0.018 0.000 1.286 28 S CA 1.204 59.303 58.200 -0.168 0.000 1.066 28 S CB -0.499 62.545 63.200 -0.260 0.000 0.884 28 S HN 1.423 nan 8.310 nan 0.000 0.491 29 H N 1.120 120.170 119.070 -0.032 0.000 3.047 29 H HA -0.140 4.416 4.556 0.000 0.000 0.263 29 H C 1.299 176.583 175.328 -0.074 0.000 1.168 29 H CA 0.491 56.511 56.048 -0.047 0.000 1.152 29 H CB -0.565 29.167 29.762 -0.049 0.000 1.278 29 H HN 0.376 nan 8.280 nan 0.000 0.339 30 R N 1.394 121.918 120.500 0.041 0.000 2.397 30 R HA 0.017 4.357 4.340 0.001 0.000 0.213 30 R C 1.161 177.425 176.300 -0.060 0.000 1.102 30 R CA 1.212 57.308 56.100 -0.007 0.000 1.040 30 R CB -0.350 29.952 30.300 0.003 0.000 0.844 30 R HN 0.511 nan 8.270 nan 0.000 0.478 31 R N -1.856 118.576 120.500 -0.113 0.000 3.749 31 R HA -0.291 4.050 4.340 0.001 0.000 0.527 31 R C 0.180 176.381 176.300 -0.165 0.000 0.241 31 R CA 1.261 57.186 56.100 -0.291 0.000 1.639 31 R CB -1.082 28.895 30.300 -0.538 0.000 1.007 31 R HN 0.137 nan 8.270 nan 0.000 0.563 32 Y N 0.458 120.771 120.300 0.022 0.000 2.822 32 Y HA -0.055 4.495 4.550 0.000 0.000 0.318 32 Y C 2.012 177.925 175.900 0.022 0.000 1.184 32 Y CA 0.672 58.784 58.100 0.019 0.000 1.371 32 Y CB -1.302 37.167 38.460 0.015 0.000 1.002 32 Y HN 0.569 nan 8.280 nan 0.000 0.529 33 A N 0.943 123.819 122.820 0.095 0.000 1.915 33 A HA -0.140 4.180 4.320 0.001 0.000 0.220 33 A C 2.633 180.266 177.584 0.082 0.000 1.198 33 A CA 2.406 54.488 52.037 0.075 0.000 0.647 33 A CB -1.347 17.679 19.000 0.044 0.000 0.825 33 A HN 0.851 nan 8.150 nan 0.000 0.456 34 G N -2.946 105.899 108.800 0.076 0.000 2.196 34 G HA2 -0.254 3.706 3.960 0.001 0.000 0.268 34 G HA3 -0.254 3.706 3.960 0.001 0.000 0.268 34 G C 0.900 175.807 174.900 0.011 0.000 0.975 34 G CA 0.978 46.110 45.100 0.052 0.000 0.648 34 G HN 1.359 nan 8.290 nan 0.000 0.538 35 V N 0.268 120.196 119.914 0.024 0.000 3.596 35 V HA 0.625 4.745 4.120 0.001 0.000 0.289 35 V C 1.290 177.373 176.094 -0.017 0.000 1.336 35 V CA 1.655 63.954 62.300 -0.003 0.000 1.137 35 V CB -0.010 31.839 31.823 0.043 0.000 0.966 35 V HN 1.176 nan 8.190 nan 0.000 0.428 36 G N -1.278 107.529 108.800 0.012 0.000 2.782 36 G HA2 0.419 4.379 3.960 0.001 0.000 0.304 36 G HA3 0.419 4.379 3.960 0.001 0.000 0.304 36 G C -1.790 173.203 174.900 0.155 0.000 1.315 36 G CA -0.541 44.595 45.100 0.060 0.000 0.791 36 G HN 0.139 nan 8.290 nan 0.000 0.519 37 D N -0.331 120.134 120.400 0.108 0.000 2.384 37 D HA 0.353 4.993 4.640 0.001 0.000 0.250 37 D C -0.068 176.295 176.300 0.104 0.000 1.029 37 D CA -0.423 53.644 54.000 0.112 0.000 0.990 37 D CB 2.082 42.925 40.800 0.072 0.000 1.175 37 D HN 0.057 nan 8.370 nan 0.000 0.532 38 I N 2.685 123.310 120.570 0.092 0.000 2.243 38 I HA 0.123 4.293 4.170 0.001 0.000 0.297 38 I C 0.553 176.701 176.117 0.051 0.000 1.161 38 I CA -0.327 61.017 61.300 0.074 0.000 1.298 38 I CB -1.537 36.502 38.000 0.065 0.000 1.475 38 I HN 0.224 nan 8.210 nan 0.000 0.561 39 I N 3.697 124.295 120.570 0.047 0.000 2.970 39 I HA 0.499 4.669 4.170 0.001 0.000 0.310 39 I C 0.163 176.299 176.117 0.032 0.000 1.010 39 I CA -0.243 61.080 61.300 0.038 0.000 1.228 39 I CB 0.621 38.644 38.000 0.038 0.000 1.433 39 I HN 0.229 nan 8.210 nan 0.000 0.573 40 K N 3.405 123.822 120.400 0.027 0.000 2.375 40 K HA 0.683 5.003 4.320 0.001 0.000 0.249 40 K C -1.437 175.175 176.600 0.021 0.000 0.942 40 K CA -0.772 55.529 56.287 0.023 0.000 0.806 40 K CB 2.736 35.249 32.500 0.021 0.000 1.227 40 K HN 0.725 nan 8.250 nan 0.000 0.430 41 I N 1.262 121.843 120.570 0.017 0.000 2.534 41 I HA 0.182 4.352 4.170 0.001 0.000 0.286 41 I C -1.220 174.905 176.117 0.013 0.000 1.094 41 I CA -0.240 61.069 61.300 0.015 0.000 1.055 41 I CB 2.003 40.011 38.000 0.014 0.000 1.225 41 I HN 0.477 nan 8.210 nan 0.000 0.435 42 T N 7.842 122.403 114.554 0.012 0.000 2.744 42 T HA 0.385 4.735 4.350 0.001 0.000 0.291 42 T C 0.500 175.205 174.700 0.009 0.000 0.957 42 T CA -0.418 61.688 62.100 0.010 0.000 1.002 42 T CB 0.876 69.750 68.868 0.010 0.000 0.919 42 T HN 0.286 nan 8.240 nan 0.000 0.468 43 I N 3.925 124.500 120.570 0.008 0.000 2.553 43 I HA 0.072 4.242 4.170 0.001 0.000 0.295 43 I C 1.537 177.658 176.117 0.007 0.000 1.128 43 I CA 0.293 61.598 61.300 0.008 0.000 2.128 43 I CB -1.142 36.863 38.000 0.008 0.000 1.543 43 I HN 0.722 nan 8.210 nan 0.000 0.970 44 K N 2.413 122.817 120.400 0.006 0.000 2.362 44 K HA -0.128 4.192 4.320 0.001 0.000 0.200 44 K C 1.409 178.013 176.600 0.005 0.000 1.046 44 K CA 1.322 57.613 56.287 0.006 0.000 0.952 44 K CB 0.627 33.130 32.500 0.005 0.000 0.753 44 K HN 0.619 nan 8.250 nan 0.000 0.466 45 E N -2.099 118.104 120.200 0.006 0.000 3.777 45 E HA 0.155 4.505 4.350 0.001 0.000 0.247 45 E C -0.112 176.492 176.600 0.007 0.000 1.256 45 E CA 0.523 56.926 56.400 0.006 0.000 1.786 45 E CB 0.306 30.009 29.700 0.005 0.000 1.722 45 E HN 0.190 nan 8.360 nan 0.000 0.810 46 A N 0.201 123.026 122.820 0.008 0.000 6.022 46 A HA -0.230 4.090 4.320 0.001 0.000 0.308 46 A C -0.136 177.453 177.584 0.009 0.000 1.896 46 A CA 1.733 53.776 52.037 0.010 0.000 0.781 46 A CB -1.597 17.409 19.000 0.009 0.000 1.249 46 A HN 0.472 nan 8.150 nan 0.000 0.403 47 I N -3.416 117.159 120.570 0.008 0.000 2.689 47 I HA 0.626 4.796 4.170 0.001 0.000 0.299 47 I C -1.478 174.641 176.117 0.004 0.000 1.059 47 I CA -1.621 59.683 61.300 0.006 0.000 1.055 47 I CB 1.246 39.250 38.000 0.006 0.000 1.243 47 I HN 0.395 nan 8.210 nan 0.000 0.425 48 P HA 0.052 nan 4.420 nan 0.000 0.242 48 P C 0.572 177.873 177.300 0.000 0.000 1.197 48 P CA 0.379 63.480 63.100 0.002 0.000 0.765 48 P CB 0.132 31.832 31.700 0.001 0.000 0.936 49 R N 0.250 120.750 120.500 -0.001 0.000 2.343 49 R HA 0.269 4.609 4.340 0.001 0.000 0.202 49 R C 1.168 177.466 176.300 -0.004 0.000 1.023 49 R CA 0.285 56.383 56.100 -0.004 0.000 1.084 49 R CB -0.159 30.137 30.300 -0.006 0.000 0.956 49 R HN 0.270 nan 8.270 nan 0.000 0.478 50 G N -0.245 108.554 108.800 -0.002 0.000 2.494 50 G HA2 0.021 3.981 3.960 0.001 0.000 0.308 50 G HA3 0.021 3.981 3.960 0.001 0.000 0.308 50 G C -0.687 174.213 174.900 -0.000 0.000 1.263 50 G CA -0.732 44.367 45.100 -0.002 0.000 0.840 50 G HN -0.131 nan 8.290 nan 0.000 0.479 51 K N -0.138 120.262 120.400 0.000 0.000 2.442 51 K HA 0.060 4.380 4.320 0.001 0.000 0.200 51 K C 1.321 177.922 176.600 0.002 0.000 1.045 51 K CA 0.360 56.648 56.287 0.001 0.000 0.937 51 K CB -0.697 31.804 32.500 0.001 0.000 0.757 51 K HN 0.374 nan 8.250 nan 0.000 0.474 52 V N 1.385 121.300 119.914 0.003 0.000 3.098 52 V HA -0.143 3.978 4.120 0.001 0.000 0.298 52 V C 0.384 176.481 176.094 0.004 0.000 1.200 52 V CA 0.699 63.001 62.300 0.004 0.000 1.321 52 V CB 0.444 32.269 31.823 0.004 0.000 0.947 52 V HN 0.386 nan 8.190 nan 0.000 0.513 53 K N 4.281 124.683 120.400 0.004 0.000 2.324 53 K HA 0.422 4.742 4.320 0.001 0.000 0.253 53 K C -0.254 176.349 176.600 0.005 0.000 0.932 53 K CA -0.788 55.502 56.287 0.004 0.000 0.799 53 K CB 1.231 33.733 32.500 0.004 0.000 1.154 53 K HN 0.562 nan 8.250 nan 0.000 0.425 54 K N 2.333 122.736 120.400 0.004 0.000 2.715 54 K HA 0.107 4.428 4.320 0.001 0.000 0.248 54 K C 0.298 176.901 176.600 0.005 0.000 1.276 54 K CA 0.337 56.627 56.287 0.005 0.000 1.209 54 K CB 0.246 32.748 32.500 0.004 0.000 1.509 54 K HN 0.885 nan 8.250 nan 0.000 0.261 55 G N 0.630 109.434 108.800 0.006 0.000 4.491 55 G HA2 -0.098 3.862 3.960 0.001 0.000 0.216 55 G HA3 -0.098 3.862 3.960 0.001 0.000 0.216 55 G C -0.314 174.590 174.900 0.007 0.000 0.705 55 G CA -0.568 44.535 45.100 0.006 0.000 0.832 55 G HN 0.297 nan 8.290 nan 0.000 0.602 56 D N 0.265 120.669 120.400 0.007 0.000 2.398 56 D HA 0.541 5.181 4.640 0.001 0.000 0.247 56 D C 0.128 176.433 176.300 0.008 0.000 1.227 56 D CA 0.027 54.031 54.000 0.007 0.000 0.980 56 D CB 1.892 42.696 40.800 0.007 0.000 1.106 56 D HN 0.016 nan 8.370 nan 0.000 0.493 57 V N 1.210 121.130 119.914 0.009 0.000 2.531 57 V HA 0.434 4.555 4.120 0.001 0.000 0.301 57 V C 0.109 176.210 176.094 0.011 0.000 1.034 57 V CA -0.562 61.744 62.300 0.011 0.000 0.865 57 V CB 1.395 33.224 31.823 0.011 0.000 0.995 57 V HN 0.317 nan 8.190 nan 0.000 0.424 58 L N 2.810 124.040 121.223 0.013 0.000 2.177 58 L HA 0.664 5.005 4.340 0.001 0.000 0.255 58 L C -0.154 176.726 176.870 0.017 0.000 1.065 58 L CA -1.194 53.655 54.840 0.014 0.000 0.982 58 L CB 2.001 44.068 42.059 0.013 0.000 1.559 58 L HN 0.432 nan 8.230 nan 0.000 0.492 59 K N -0.311 120.101 120.400 0.020 0.000 2.090 59 K HA 0.790 5.110 4.320 0.001 0.000 0.249 59 K C -0.748 175.867 176.600 0.026 0.000 0.995 59 K CA -0.322 55.980 56.287 0.026 0.000 0.914 59 K CB 1.790 34.308 32.500 0.029 0.000 1.057 59 K HN 0.642 nan 8.250 nan 0.000 0.462 60 A N 0.332 123.171 122.820 0.030 0.000 2.534 60 A HA 0.724 5.044 4.320 0.001 0.000 0.300 60 A C -1.749 175.859 177.584 0.040 0.000 1.223 60 A CA -0.634 51.420 52.037 0.029 0.000 0.666 60 A CB 1.488 20.497 19.000 0.015 0.000 1.316 60 A HN 0.391 nan 8.150 nan 0.000 0.468 61 V N -0.269 119.660 119.914 0.026 0.000 3.007 61 V HA 0.566 4.686 4.120 0.001 0.000 0.311 61 V C -0.809 175.266 176.094 -0.032 0.000 1.120 61 V CA -0.628 61.679 62.300 0.011 0.000 0.980 61 V CB 2.181 34.024 31.823 0.034 0.000 1.033 61 V HN 1.009 nan 8.190 nan 0.000 0.429 62 V N 5.467 125.358 119.914 -0.039 0.000 2.540 62 V HA 0.193 4.313 4.120 0.001 0.000 0.297 62 V C 0.873 176.907 176.094 -0.100 0.000 1.024 62 V CA 1.106 63.376 62.300 -0.051 0.000 1.105 62 V CB 0.878 32.691 31.823 -0.017 0.000 0.938 62 V HN 0.791 nan 8.190 nan 0.000 0.482 63 V N 4.690 124.535 119.914 -0.116 0.000 3.309 63 V HA 0.383 4.503 4.120 0.001 0.000 0.268 63 V C 0.484 176.428 176.094 -0.250 0.000 1.631 63 V CA 0.139 62.348 62.300 -0.153 0.000 1.018 63 V CB 0.492 32.227 31.823 -0.146 0.000 0.841 63 V HN 0.864 nan 8.190 nan 0.000 0.418 64 R N 0.505 120.817 120.500 -0.313 0.000 2.515 64 R HA 0.591 4.931 4.340 0.001 0.000 0.291 64 R C -1.281 174.866 176.300 -0.254 0.000 1.046 64 R CA 0.307 56.051 56.100 -0.594 0.000 0.914 64 R CB 1.893 31.704 30.300 -0.814 0.000 1.191 64 R HN 0.286 nan 8.270 nan 0.000 0.435 65 T N 1.609 116.173 114.554 0.018 0.000 2.933 65 T HA 0.224 4.575 4.350 0.001 0.000 0.305 65 T C 0.304 175.121 174.700 0.194 0.000 1.092 65 T CA -0.661 61.509 62.100 0.117 0.000 1.008 65 T CB 1.864 70.781 68.868 0.081 0.000 1.102 65 T HN 0.704 nan 8.240 nan 0.000 0.469 66 K N 1.797 122.240 120.400 0.071 0.000 2.228 66 K HA 0.103 4.423 4.320 0.001 0.000 0.202 66 K C 1.685 178.279 176.600 -0.011 0.000 1.051 66 K CA 0.579 56.888 56.287 0.037 0.000 0.960 66 K CB 0.144 32.640 32.500 -0.007 0.000 0.743 66 K HN 0.347 nan 8.250 nan 0.000 0.458 67 K N 0.082 120.456 120.400 -0.042 0.000 2.116 67 K HA 0.052 4.373 4.320 0.001 0.000 0.203 67 K C 0.990 177.577 176.600 -0.022 0.000 1.052 67 K CA 1.040 57.280 56.287 -0.077 0.000 0.952 67 K CB -0.156 32.257 32.500 -0.146 0.000 0.729 67 K HN 0.370 nan 8.250 nan 0.000 0.446 68 G N -0.108 108.711 108.800 0.031 0.000 2.710 68 G HA2 -0.195 3.766 3.960 0.001 0.000 0.668 68 G HA3 -0.195 3.766 3.960 0.001 0.000 0.668 68 G C -0.471 174.461 174.900 0.055 0.000 1.320 68 G CA -0.449 44.675 45.100 0.041 0.000 0.860 68 G HN -0.003 nan 8.290 nan 0.000 0.538 69 V N 0.147 120.090 119.914 0.048 0.000 2.719 69 V HA 0.347 4.468 4.120 0.001 0.000 0.330 69 V C 1.657 177.764 176.094 0.021 0.000 1.224 69 V CA 0.536 62.863 62.300 0.045 0.000 1.314 69 V CB 0.424 32.284 31.823 0.061 0.000 1.416 69 V HN 0.942 nan 8.190 nan 0.000 0.651 70 R N 1.537 122.040 120.500 0.005 0.000 2.103 70 R HA -0.120 4.220 4.340 0.001 0.000 0.242 70 R C 1.514 177.817 176.300 0.005 0.000 1.142 70 R CA 1.348 57.444 56.100 -0.006 0.000 0.960 70 R CB 0.120 30.415 30.300 -0.008 0.000 0.858 70 R HN 0.652 nan 8.270 nan 0.000 0.439 71 R N 0.963 121.473 120.500 0.016 0.000 2.698 71 R HA -0.014 4.326 4.340 0.001 0.000 0.266 71 R C -1.960 174.354 176.300 0.023 0.000 1.026 71 R CA -0.754 55.359 56.100 0.021 0.000 1.102 71 R CB 0.511 30.829 30.300 0.031 0.000 0.978 71 R HN 0.012 nan 8.270 nan 0.000 0.436 72 P HA 0.149 nan 4.420 nan 0.000 0.257 72 P C -1.069 176.239 177.300 0.014 0.000 1.281 72 P CA 0.214 63.326 63.100 0.021 0.000 0.826 72 P CB 0.388 32.102 31.700 0.023 0.000 1.237 73 D N -0.873 119.533 120.400 0.010 0.000 2.478 73 D HA 0.393 5.033 4.640 0.001 0.000 0.274 73 D C 1.657 177.956 176.300 -0.001 0.000 1.234 73 D CA -0.190 53.812 54.000 0.004 0.000 1.069 73 D CB 0.044 40.845 40.800 0.002 0.000 1.113 73 D HN -0.107 nan 8.370 nan 0.000 0.571 74 G N -1.107 107.690 108.800 -0.005 0.000 3.324 74 G HA2 0.070 4.030 3.960 0.001 0.000 0.251 74 G HA3 0.070 4.030 3.960 0.001 0.000 0.251 74 G C 0.287 175.175 174.900 -0.019 0.000 1.072 74 G CA -0.128 44.966 45.100 -0.010 0.000 0.787 74 G HN 0.347 nan 8.290 nan 0.000 0.537 75 S N 0.102 115.789 115.700 -0.022 0.000 2.537 75 S HA 0.058 4.529 4.470 0.001 0.000 0.286 75 S C 1.235 175.804 174.600 -0.053 0.000 1.299 75 S CA -0.387 57.792 58.200 -0.034 0.000 1.067 75 S CB 1.277 64.459 63.200 -0.030 0.000 0.864 75 S HN 0.093 nan 8.310 nan 0.000 0.494 76 V N 7.531 127.404 119.914 -0.070 0.000 3.488 76 V HA 0.110 4.231 4.120 0.001 0.000 0.286 76 V C 0.454 176.458 176.094 -0.149 0.000 1.206 76 V CA 0.391 62.635 62.300 -0.093 0.000 1.238 76 V CB -1.314 30.457 31.823 -0.086 0.000 1.004 76 V HN 0.743 nan 8.190 nan 0.000 0.445 77 I N 3.799 124.275 120.570 -0.155 0.000 2.725 77 I HA 0.085 4.256 4.170 0.001 0.000 0.296 77 I C 0.860 176.814 176.117 -0.272 0.000 1.155 77 I CA 0.689 61.844 61.300 -0.242 0.000 1.450 77 I CB -0.460 37.467 38.000 -0.122 0.000 1.478 77 I HN 0.477 nan 8.210 nan 0.000 0.642 78 R N 5.227 125.462 120.500 -0.442 0.000 2.831 78 R HA 0.744 5.085 4.340 0.001 0.000 0.266 78 R C -1.635 174.244 176.300 -0.701 0.000 1.051 78 R CA -0.656 55.222 56.100 -0.370 0.000 0.943 78 R CB 1.683 31.896 30.300 -0.146 0.000 1.228 78 R HN 0.146 nan 8.270 nan 0.000 0.467 79 F N -1.070 118.854 119.950 -0.042 0.000 2.922 79 F HA 0.358 4.886 4.527 0.001 0.000 0.345 79 F C 0.525 176.298 175.800 -0.045 0.000 1.209 79 F CA -0.496 57.478 58.000 -0.044 0.000 1.018 79 F CB 1.198 40.169 39.000 -0.048 0.000 1.472 79 F HN 0.741 nan 8.300 nan 0.000 0.521 80 D N -1.178 119.317 120.400 0.158 0.000 2.525 80 D HA 0.244 4.885 4.640 0.001 0.000 0.231 80 D C 0.043 176.364 176.300 0.034 0.000 1.216 80 D CA 0.266 54.301 54.000 0.058 0.000 0.813 80 D CB 1.080 41.898 40.800 0.031 0.000 1.108 80 D HN 0.633 nan 8.370 nan 0.000 0.524 81 G N 1.024 109.845 108.800 0.035 0.000 3.025 81 G HA2 0.131 4.091 3.960 0.001 0.000 0.305 81 G HA3 0.131 4.091 3.960 0.001 0.000 0.305 81 G C -0.556 174.318 174.900 -0.044 0.000 1.568 81 G CA -0.711 44.382 45.100 -0.012 0.000 0.916 81 G HN -0.063 nan 8.290 nan 0.000 0.502 82 N N 0.785 119.462 118.700 -0.038 0.000 2.292 82 N HA 0.311 5.052 4.740 0.001 0.000 0.258 82 N C 0.258 175.717 175.510 -0.085 0.000 1.261 82 N CA 1.131 54.146 53.050 -0.058 0.000 0.845 82 N CB 1.605 40.072 38.487 -0.033 0.000 1.064 82 N HN 0.756 nan 8.380 nan 0.000 0.471 83 A N 1.025 123.774 122.820 -0.119 0.000 2.594 83 A HA 0.698 5.018 4.320 0.001 0.000 0.291 83 A C -0.739 176.781 177.584 -0.106 0.000 1.105 83 A CA -0.759 51.208 52.037 -0.117 0.000 0.694 83 A CB 1.037 19.941 19.000 -0.162 0.000 1.291 83 A HN 0.838 nan 8.150 nan 0.000 0.410 84 C N -0.460 118.795 119.300 -0.076 0.000 2.898 84 C HA 0.868 5.328 4.460 0.001 0.000 0.304 84 C C -0.597 174.368 174.990 -0.042 0.000 1.237 84 C CA -0.842 58.144 59.018 -0.054 0.000 1.529 84 C CB 0.660 28.382 27.740 -0.029 0.000 2.021 84 C HN 1.558 nan 8.230 nan 0.000 0.474 85 V N 3.873 123.766 119.914 -0.035 0.000 2.357 85 V HA 0.586 4.706 4.120 0.001 0.000 0.284 85 V C -0.368 175.728 176.094 0.004 0.000 1.018 85 V CA -0.221 62.071 62.300 -0.014 0.000 0.841 85 V CB 0.901 32.714 31.823 -0.017 0.000 0.991 85 V HN 0.873 nan 8.190 nan 0.000 0.437 86 L N 7.244 128.474 121.223 0.011 0.000 2.483 86 L HA 0.316 4.656 4.340 0.001 0.000 0.276 86 L C 0.094 176.980 176.870 0.026 0.000 1.213 86 L CA 1.008 55.859 54.840 0.018 0.000 0.843 86 L CB 0.439 42.508 42.059 0.016 0.000 1.107 86 L HN 0.526 nan 8.230 nan 0.000 0.487 87 L N 2.455 123.695 121.223 0.029 0.000 2.362 87 L HA 0.405 4.745 4.340 0.001 0.000 0.271 87 L C 0.190 177.076 176.870 0.026 0.000 1.002 87 L CA -0.869 53.992 54.840 0.035 0.000 0.818 87 L CB 1.638 43.727 42.059 0.049 0.000 1.298 87 L HN 0.584 nan 8.230 nan 0.000 0.420 88 N N 2.622 121.336 118.700 0.024 0.000 2.411 88 N HA -0.096 4.645 4.740 0.001 0.000 0.261 88 N C 0.806 176.326 175.510 0.017 0.000 1.248 88 N CA 0.091 53.151 53.050 0.018 0.000 0.885 88 N CB 0.752 39.248 38.487 0.016 0.000 1.062 88 N HN 0.726 nan 8.380 nan 0.000 0.471 89 N N 3.356 122.065 118.700 0.014 0.000 2.381 89 N HA -0.207 4.533 4.740 0.001 0.000 0.182 89 N C 0.565 176.082 175.510 0.012 0.000 1.025 89 N CA 1.455 54.513 53.050 0.014 0.000 0.888 89 N CB -0.230 38.264 38.487 0.012 0.000 0.965 89 N HN 0.779 nan 8.380 nan 0.000 0.438 90 N N -1.995 116.711 118.700 0.010 0.000 2.168 90 N HA 0.062 4.802 4.740 0.001 0.000 0.216 90 N C 0.819 176.333 175.510 0.006 0.000 1.259 90 N CA -0.201 52.853 53.050 0.007 0.000 0.902 90 N CB 0.223 38.714 38.487 0.006 0.000 1.079 90 N HN 0.007 nan 8.380 nan 0.000 0.507 91 S N 0.142 115.847 115.700 0.008 0.000 2.556 91 S HA 0.087 4.557 4.470 0.001 0.000 0.216 91 S C 0.281 174.886 174.600 0.008 0.000 0.970 91 S CA -0.048 58.156 58.200 0.007 0.000 0.912 91 S CB -0.380 62.824 63.200 0.007 0.000 0.790 91 S HN 0.281 nan 8.310 nan 0.000 0.504 92 E N 0.254 120.461 120.200 0.011 0.000 3.616 92 E HA -0.312 4.038 4.350 0.001 0.000 0.275 92 E C 0.419 177.032 176.600 0.022 0.000 0.689 92 E CA 1.927 58.336 56.400 0.015 0.000 0.942 92 E CB -1.858 27.847 29.700 0.008 0.000 1.505 92 E HN 0.983 nan 8.360 nan 0.000 0.443 93 Q N 1.288 121.099 119.800 0.020 0.000 2.318 93 Q HA 0.470 4.810 4.340 0.001 0.000 0.222 93 Q C -2.454 173.565 176.000 0.032 0.000 1.003 93 Q CA -1.633 54.186 55.803 0.026 0.000 0.936 93 Q CB 0.619 29.368 28.738 0.018 0.000 1.204 93 Q HN -0.147 nan 8.270 nan 0.000 0.524 94 P HA 0.066 nan 4.420 nan 0.000 0.280 94 P C -0.419 176.896 177.300 0.026 0.000 1.278 94 P CA -0.067 63.054 63.100 0.036 0.000 0.787 94 P CB 0.430 32.154 31.700 0.040 0.000 1.163 95 I N -3.091 117.493 120.570 0.022 0.000 4.665 95 I HA 0.304 4.474 4.170 0.001 0.000 0.360 95 I C 0.467 176.593 176.117 0.015 0.000 1.259 95 I CA 0.127 61.437 61.300 0.017 0.000 1.301 95 I CB 0.128 38.137 38.000 0.015 0.000 1.746 95 I HN 0.328 nan 8.210 nan 0.000 0.598 96 G N 0.289 109.099 108.800 0.017 0.000 2.504 96 G HA2 0.316 4.276 3.960 0.001 0.000 0.288 96 G HA3 0.316 4.276 3.960 0.001 0.000 0.288 96 G C 0.995 175.904 174.900 0.015 0.000 1.182 96 G CA 0.509 45.619 45.100 0.017 0.000 0.894 96 G HN 0.244 nan 8.290 nan 0.000 0.521 97 T N -2.506 112.055 114.554 0.012 0.000 2.937 97 T HA 0.184 4.534 4.350 0.001 0.000 0.260 97 T C 1.007 175.714 174.700 0.012 0.000 1.051 97 T CA 1.127 63.232 62.100 0.007 0.000 1.141 97 T CB -0.133 68.732 68.868 -0.004 0.000 0.879 97 T HN 0.966 nan 8.240 nan 0.000 0.459 98 R N -0.740 119.772 120.500 0.021 0.000 3.400 98 R HA 0.535 4.876 4.340 0.001 0.000 0.267 98 R C -1.923 174.404 176.300 0.045 0.000 0.924 98 R CA -1.043 55.075 56.100 0.030 0.000 0.787 98 R CB 0.141 30.457 30.300 0.027 0.000 1.658 98 R HN 0.175 nan 8.270 nan 0.000 0.443 99 I N 0.758 121.362 120.570 0.056 0.000 2.509 99 I HA 0.475 4.645 4.170 0.001 0.000 0.293 99 I C -1.351 174.848 176.117 0.137 0.000 1.020 99 I CA -0.859 60.483 61.300 0.070 0.000 1.088 99 I CB 2.176 40.188 38.000 0.019 0.000 1.267 99 I HN 0.497 nan 8.210 nan 0.000 0.430 100 F N 5.941 125.872 119.950 -0.032 0.000 2.552 100 F HA 0.759 5.286 4.527 0.000 0.000 0.369 100 F C 0.037 175.813 175.800 -0.040 0.000 1.112 100 F CA -0.335 57.647 58.000 -0.029 0.000 1.129 100 F CB 0.736 39.722 39.000 -0.023 0.000 1.360 100 F HN 0.613 nan 8.300 nan 0.000 0.473 101 G N 4.236 112.869 108.800 -0.279 0.000 2.381 101 G HA2 0.104 4.064 3.960 0.001 0.000 0.672 101 G HA3 0.104 4.064 3.960 0.001 0.000 0.672 101 G C -3.050 171.749 174.900 -0.168 0.000 1.324 101 G CA -1.064 43.853 45.100 -0.304 0.000 0.975 101 G HN 0.489 nan 8.290 nan 0.000 0.593 102 P HA 0.437 nan 4.420 nan 0.000 0.270 102 P C -0.065 177.133 177.300 -0.171 0.000 1.216 102 P CA -0.283 62.742 63.100 -0.124 0.000 0.788 102 P CB 0.936 32.583 31.700 -0.089 0.000 0.883 103 V N -0.396 119.476 119.914 -0.070 0.000 3.167 103 V HA 0.577 4.697 4.120 0.001 0.000 0.310 103 V C -0.678 175.440 176.094 0.040 0.000 1.207 103 V CA -0.565 61.693 62.300 -0.069 0.000 1.059 103 V CB 2.405 34.211 31.823 -0.029 0.000 1.079 103 V HN 0.686 nan 8.190 nan 0.000 0.446 104 T N 0.993 115.557 114.554 0.017 0.000 2.829 104 T HA 0.393 4.743 4.350 0.001 0.000 0.282 104 T C 1.032 175.741 174.700 0.015 0.000 0.990 104 T CA 0.004 62.136 62.100 0.054 0.000 1.028 104 T CB 1.085 69.966 68.868 0.022 0.000 0.951 104 T HN 0.826 nan 8.240 nan 0.000 0.460 105 R N 2.851 123.367 120.500 0.028 0.000 2.189 105 R HA 0.066 4.406 4.340 0.001 0.000 0.223 105 R C 1.179 177.484 176.300 0.008 0.000 1.092 105 R CA 1.027 57.138 56.100 0.017 0.000 0.989 105 R CB -0.093 30.221 30.300 0.023 0.000 0.876 105 R HN 0.466 nan 8.270 nan 0.000 0.457 106 E N 0.943 121.140 120.200 -0.005 0.000 2.516 106 E HA -0.074 4.277 4.350 0.001 0.000 0.199 106 E C 1.345 177.914 176.600 -0.051 0.000 1.069 106 E CA 0.269 56.665 56.400 -0.007 0.000 0.876 106 E CB -0.026 29.671 29.700 -0.005 0.000 0.843 106 E HN 0.273 nan 8.360 nan 0.000 0.530 107 L N 0.837 121.992 121.223 -0.113 0.000 2.549 107 L HA -0.069 4.271 4.340 0.001 0.000 0.229 107 L C 2.079 178.997 176.870 0.080 0.000 1.158 107 L CA 0.988 55.735 54.840 -0.155 0.000 0.842 107 L CB -0.207 41.765 42.059 -0.144 0.000 0.952 107 L HN -0.076 nan 8.230 nan 0.000 0.452 108 R N -0.928 119.627 120.500 0.091 0.000 2.339 108 R HA 0.008 4.348 4.340 0.001 0.000 0.199 108 R C 0.781 177.174 176.300 0.155 0.000 1.018 108 R CA 0.201 56.368 56.100 0.111 0.000 1.036 108 R CB -0.038 30.303 30.300 0.067 0.000 0.899 108 R HN 0.344 nan 8.270 nan 0.000 0.473 109 S N 0.703 116.554 115.700 0.252 0.000 2.533 109 S HA -0.059 4.411 4.470 0.001 0.000 0.282 109 S C 1.088 175.757 174.600 0.116 0.000 1.304 109 S CA -0.180 58.151 58.200 0.218 0.000 1.063 109 S CB 1.193 64.589 63.200 0.325 0.000 0.881 109 S HN 0.416 nan 8.310 nan 0.000 0.493 110 E N 3.722 123.924 120.200 0.003 0.000 2.301 110 E HA -0.247 4.103 4.350 0.001 0.000 0.202 110 E C 1.503 178.023 176.600 -0.135 0.000 1.017 110 E CA 1.497 57.871 56.400 -0.043 0.000 0.831 110 E CB -0.001 29.676 29.700 -0.039 0.000 0.742 110 E HN 0.719 nan 8.360 nan 0.000 0.491 111 K N -0.679 119.525 120.400 -0.327 0.000 2.057 111 K HA -0.153 4.167 4.320 0.001 0.000 0.207 111 K C 1.161 177.461 176.600 -0.499 0.000 1.049 111 K CA 1.521 57.447 56.287 -0.601 0.000 0.931 111 K CB -0.074 31.685 32.500 -1.236 0.000 0.714 111 K HN 0.248 nan 8.250 nan 0.000 0.440 112 F N -0.797 119.158 119.950 0.009 0.000 2.683 112 F HA 0.270 4.798 4.527 0.000 0.000 0.306 112 F C 1.599 177.404 175.800 0.008 0.000 1.102 112 F CA -0.549 57.457 58.000 0.009 0.000 1.244 112 F CB -0.142 38.864 39.000 0.010 0.000 1.029 112 F HN -0.185 nan 8.300 nan 0.000 0.545 113 M N 1.286 120.969 119.600 0.140 0.000 2.192 113 M HA -0.262 4.218 4.480 0.001 0.000 0.259 113 M C 2.265 178.607 176.300 0.070 0.000 1.071 113 M CA 1.741 57.094 55.300 0.089 0.000 1.082 113 M CB -0.066 32.560 32.600 0.044 0.000 1.373 113 M HN 0.003 nan 8.290 nan 0.000 0.408 114 K N 0.169 120.607 120.400 0.063 0.000 2.365 114 K HA 0.035 4.355 4.320 0.001 0.000 0.199 114 K C 1.203 177.836 176.600 0.055 0.000 1.045 114 K CA 1.048 57.365 56.287 0.049 0.000 0.962 114 K CB -0.478 32.045 32.500 0.037 0.000 0.759 114 K HN 0.534 nan 8.250 nan 0.000 0.469 115 I N 0.828 121.443 120.570 0.075 0.000 2.094 115 I HA -0.250 3.920 4.170 0.001 0.000 0.234 115 I C 2.112 178.258 176.117 0.049 0.000 1.063 115 I CA 1.515 62.851 61.300 0.060 0.000 1.328 115 I CB -0.602 37.438 38.000 0.066 0.000 1.058 115 I HN 0.127 nan 8.210 nan 0.000 0.400 116 I N -1.126 119.478 120.570 0.057 0.000 2.657 116 I HA -0.229 3.942 4.170 0.001 0.000 0.261 116 I C 2.505 178.644 176.117 0.036 0.000 1.212 116 I CA 1.550 62.877 61.300 0.044 0.000 1.453 116 I CB -0.501 37.530 38.000 0.052 0.000 1.092 116 I HN 0.167 nan 8.210 nan 0.000 0.452 117 S N 1.389 117.111 115.700 0.036 0.000 2.402 117 S HA 0.019 4.490 4.470 0.001 0.000 0.229 117 S C 1.851 176.465 174.600 0.023 0.000 1.021 117 S CA 1.222 59.439 58.200 0.028 0.000 0.974 117 S CB -0.303 62.913 63.200 0.026 0.000 0.800 117 S HN 0.626 nan 8.310 nan 0.000 0.484 118 L N -0.007 121.230 121.223 0.024 0.000 2.463 118 L HA 0.420 4.760 4.340 0.001 0.000 0.219 118 L C 1.262 178.145 176.870 0.022 0.000 1.088 118 L CA 0.565 55.417 54.840 0.021 0.000 0.849 118 L CB -0.032 42.040 42.059 0.021 0.000 1.012 118 L HN 0.337 nan 8.230 nan 0.000 0.468 119 A N -0.162 122.672 122.820 0.024 0.000 2.992 119 A HA 0.386 4.706 4.320 0.001 0.000 0.263 119 A C -1.869 175.728 177.584 0.022 0.000 0.928 119 A CA -0.485 51.566 52.037 0.023 0.000 1.061 119 A CB -0.242 18.771 19.000 0.021 0.000 1.173 119 A HN -0.029 nan 8.150 nan 0.000 0.482 120 P HA -0.045 nan 4.420 nan 0.000 0.242 120 P C 0.753 178.065 177.300 0.021 0.000 1.197 120 P CA 0.401 63.514 63.100 0.022 0.000 0.765 120 P CB 0.362 32.074 31.700 0.021 0.000 0.936 121 E N 0.703 120.915 120.200 0.020 0.000 2.396 121 E HA -0.056 4.294 4.350 0.001 0.000 0.200 121 E C 1.165 177.777 176.600 0.020 0.000 1.023 121 E CA 0.198 56.610 56.400 0.021 0.000 0.857 121 E CB -0.566 29.147 29.700 0.021 0.000 0.775 121 E HN 0.232 nan 8.360 nan 0.000 0.525 122 V N 0.000 119.926 119.914 0.019 0.000 2.409 122 V HA 0.000 4.120 4.120 0.001 0.000 0.244 122 V CA 0.000 62.312 62.300 0.021 0.000 1.235 122 V CB 0.000 31.835 31.823 0.019 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556