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 2qbk_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 0.000 176.170 176.117 0.088 0.000 1.063 2 I CA 0.000 61.346 61.300 0.076 0.000 1.566 2 I CB 0.000 38.020 38.000 0.034 0.000 1.214 3 Q N 2.968 122.869 119.800 0.168 0.000 1.479 3 Q HA -0.111 4.229 4.340 0.000 0.000 0.072 3 Q C -0.701 175.356 176.000 0.095 0.000 1.246 3 Q CA 0.709 56.621 55.803 0.182 0.000 0.195 3 Q CB 0.297 29.142 28.738 0.178 0.000 5.079 3 Q HN 0.652 nan 8.270 nan 0.000 0.297 4 E N 1.484 121.734 120.200 0.084 0.000 2.455 4 E HA -0.092 4.258 4.350 0.000 0.000 0.259 4 E C 0.684 177.305 176.600 0.036 0.000 1.245 4 E CA 0.601 57.032 56.400 0.050 0.000 1.013 4 E CB 0.170 29.898 29.700 0.045 0.000 0.978 4 E HN 0.574 nan 8.360 nan 0.000 0.479 5 Q N -0.990 118.824 119.800 0.024 0.000 1.640 5 Q HA -0.283 4.057 4.340 0.000 0.000 0.401 5 Q C -0.279 175.728 176.000 0.013 0.000 0.902 5 Q CA 1.750 57.562 55.803 0.015 0.000 0.738 5 Q CB -2.029 26.717 28.738 0.013 0.000 4.166 5 Q HN 0.822 nan 8.270 nan 0.000 0.686 6 T N 0.056 114.614 114.554 0.007 0.000 0.548 6 T HA -0.111 4.239 4.350 0.000 0.000 0.773 6 T C -0.321 174.378 174.700 -0.001 0.000 0.992 6 T CA 0.727 62.828 62.100 0.002 0.000 4.072 6 T CB -0.336 68.535 68.868 0.005 0.000 2.300 6 T HN 0.397 nan 8.240 nan 0.000 0.397 7 M N 3.404 123.001 119.600 -0.005 0.000 2.129 7 M HA 0.488 4.968 4.480 0.000 0.000 0.348 7 M C -0.513 175.780 176.300 -0.012 0.000 1.116 7 M CA -0.553 54.742 55.300 -0.009 0.000 1.022 7 M CB 0.809 33.402 32.600 -0.010 0.000 1.599 7 M HN 0.463 nan 8.290 nan 0.000 0.449 8 L N 3.898 125.113 121.223 -0.014 0.000 2.341 8 L HA 0.486 4.826 4.340 0.000 0.000 0.278 8 L C 0.500 177.355 176.870 -0.026 0.000 1.005 8 L CA -0.531 54.297 54.840 -0.020 0.000 0.818 8 L CB 0.750 42.796 42.059 -0.020 0.000 1.259 8 L HN 0.527 nan 8.230 nan 0.000 0.418 9 N N 0.826 119.508 118.700 -0.031 0.000 2.297 9 N HA 0.235 4.975 4.740 0.000 0.000 0.232 9 N C -0.699 174.790 175.510 -0.036 0.000 1.311 9 N CA -0.159 52.869 53.050 -0.037 0.000 0.897 9 N CB 1.132 39.594 38.487 -0.042 0.000 1.137 9 N HN 0.302 nan 8.380 nan 0.000 0.449 10 V N 0.889 120.782 119.914 -0.036 0.000 2.328 10 V HA 0.313 4.433 4.120 0.000 0.000 0.278 10 V C 0.941 177.049 176.094 0.024 0.000 1.021 10 V CA -0.698 61.594 62.300 -0.013 0.000 0.838 10 V CB 0.784 32.603 31.823 -0.007 0.000 0.999 10 V HN 0.771 nan 8.190 nan 0.000 0.447 11 A N 3.702 126.548 122.820 0.043 0.000 2.261 11 A HA 0.248 4.568 4.320 0.000 0.000 0.208 11 A C 0.611 178.364 177.584 0.282 0.000 1.223 11 A CA 0.611 52.721 52.037 0.123 0.000 0.833 11 A CB -0.712 18.295 19.000 0.012 0.000 0.830 11 A HN 0.995 nan 8.150 nan 0.000 0.483 12 D N -2.127 118.437 120.400 0.273 0.000 2.566 12 D HA 0.441 5.081 4.640 0.000 0.000 0.254 12 D C -0.369 176.196 176.300 0.442 0.000 1.090 12 D CA -0.745 53.420 54.000 0.275 0.000 1.034 12 D CB 0.284 41.121 40.800 0.061 0.000 1.434 12 D HN 0.206 nan 8.370 nan 0.000 0.509 13 N N -0.279 118.667 118.700 0.410 0.000 2.379 13 N HA 0.410 5.150 4.740 0.000 0.000 0.260 13 N C -0.865 174.724 175.510 0.131 0.000 1.254 13 N CA 0.005 53.256 53.050 0.334 0.000 0.958 13 N CB 0.782 39.450 38.487 0.301 0.000 1.208 13 N HN 0.999 nan 8.380 nan 0.000 0.532 14 S N -2.572 113.179 115.700 0.085 0.000 3.217 14 S HA 0.017 4.487 4.470 0.000 0.000 0.857 14 S C 0.770 175.385 174.600 0.025 0.000 1.078 14 S CA 0.286 58.511 58.200 0.041 0.000 1.169 14 S CB -1.897 61.322 63.200 0.032 0.000 0.822 14 S HN 2.360 nan 8.310 nan 0.000 0.256 15 G N 1.700 110.506 108.800 0.009 0.000 2.258 15 G HA2 0.110 4.070 3.960 0.000 0.000 0.274 15 G HA3 0.110 4.070 3.960 0.000 0.000 0.274 15 G C 0.929 175.825 174.900 -0.006 0.000 1.021 15 G CA 1.054 46.154 45.100 0.000 0.000 0.798 15 G HN 2.369 nan 8.290 nan 0.000 0.507 16 A N -0.575 122.238 122.820 -0.012 0.000 2.339 16 A HA 0.639 4.959 4.320 0.000 0.000 0.272 16 A C 1.334 178.893 177.584 -0.042 0.000 1.182 16 A CA 1.185 53.201 52.037 -0.035 0.000 0.819 16 A CB 0.109 19.068 19.000 -0.068 0.000 1.115 16 A HN 1.473 nan 8.150 nan 0.000 0.512 17 R N -1.984 118.479 120.500 -0.060 0.000 1.556 17 R HA -0.146 4.194 4.340 0.000 0.000 0.492 17 R C -0.347 175.931 176.300 -0.036 0.000 1.343 17 R CA 0.967 57.036 56.100 -0.052 0.000 1.479 17 R CB -0.502 29.769 30.300 -0.047 0.000 3.646 17 R HN 0.939 nan 8.270 nan 0.000 0.522 18 R N -0.301 120.179 120.500 -0.033 0.000 2.807 18 R HA -0.058 4.282 4.340 0.000 0.000 0.234 18 R C 0.403 176.691 176.300 -0.020 0.000 0.862 18 R CA 1.390 57.475 56.100 -0.025 0.000 1.034 18 R CB -0.292 29.995 30.300 -0.021 0.000 0.918 18 R HN 0.474 nan 8.270 nan 0.000 0.405 19 V N 0.397 120.300 119.914 -0.017 0.000 2.891 19 V HA 0.484 4.604 4.120 0.000 0.000 0.304 19 V C -0.430 175.658 176.094 -0.011 0.000 1.171 19 V CA -1.190 61.102 62.300 -0.014 0.000 0.943 19 V CB 2.140 33.954 31.823 -0.014 0.000 1.037 19 V HN 0.778 nan 8.190 nan 0.000 0.427 20 M N 4.725 124.321 119.600 -0.007 0.000 2.363 20 M HA 0.673 5.153 4.480 0.000 0.000 0.343 20 M C -0.137 176.163 176.300 -0.000 0.000 1.165 20 M CA -0.328 54.970 55.300 -0.003 0.000 1.046 20 M CB 1.370 33.969 32.600 -0.001 0.000 1.648 20 M HN 1.138 nan 8.290 nan 0.000 0.452 21 C N 6.610 125.912 119.300 0.004 0.000 2.452 21 C HA 0.491 4.951 4.460 0.000 0.000 0.379 21 C C 1.103 176.100 174.990 0.012 0.000 1.275 21 C CA -0.553 58.470 59.018 0.009 0.000 2.056 21 C CB -0.836 26.913 27.740 0.015 0.000 2.506 21 C HN 1.000 nan 8.230 nan 0.000 0.560 22 I N 0.848 121.424 120.570 0.011 0.000 4.147 22 I HA 0.545 4.715 4.170 0.000 0.000 0.329 22 I C -0.269 175.855 176.117 0.012 0.000 1.424 22 I CA -0.109 61.197 61.300 0.011 0.000 1.127 22 I CB -0.360 37.644 38.000 0.006 0.000 1.128 22 I HN 0.482 nan 8.210 nan 0.000 0.417 23 K N 0.886 121.296 120.400 0.015 0.000 2.609 23 K HA 0.378 4.698 4.320 0.000 0.000 0.261 23 K C -1.577 175.036 176.600 0.020 0.000 0.945 23 K CA -0.267 56.029 56.287 0.014 0.000 0.898 23 K CB 2.107 34.610 32.500 0.005 0.000 1.349 23 K HN -0.075 nan 8.250 nan 0.000 0.420 24 V N 5.858 125.786 119.914 0.023 0.000 2.284 24 V HA 0.329 4.449 4.120 0.000 0.000 0.260 24 V C 0.281 176.385 176.094 0.017 0.000 1.084 24 V CA -0.715 61.603 62.300 0.029 0.000 0.894 24 V CB -0.111 31.736 31.823 0.040 0.000 1.119 24 V HN 0.582 nan 8.190 nan 0.000 0.484 25 L N 3.461 124.696 121.223 0.020 0.000 2.482 25 L HA 0.549 4.889 4.340 0.000 0.000 0.273 25 L C 1.359 178.240 176.870 0.018 0.000 1.228 25 L CA 1.178 56.028 54.840 0.016 0.000 0.827 25 L CB 0.195 42.269 42.059 0.024 0.000 1.099 25 L HN 0.795 nan 8.230 nan 0.000 0.494 26 G N -0.109 108.698 108.800 0.011 0.000 2.155 26 G HA2 0.341 4.301 3.960 0.000 0.000 0.130 26 G HA3 0.341 4.301 3.960 0.000 0.000 0.130 26 G C 0.149 175.050 174.900 0.002 0.000 1.027 26 G CA -0.243 44.863 45.100 0.010 0.000 0.705 26 G HN 1.370 nan 8.290 nan 0.000 0.496 27 G N -1.283 107.515 108.800 -0.003 0.000 2.354 27 G HA2 0.470 4.430 3.960 0.000 0.000 0.582 27 G HA3 0.470 4.430 3.960 0.000 0.000 0.582 27 G C -0.266 174.625 174.900 -0.016 0.000 1.316 27 G CA 0.382 45.479 45.100 -0.005 0.000 0.995 27 G HN 1.673 nan 8.290 nan 0.000 0.573 28 S N -0.454 115.240 115.700 -0.010 0.000 2.565 28 S HA 0.505 4.975 4.470 0.000 0.000 0.276 28 S C 1.290 175.905 174.600 0.025 0.000 1.326 28 S CA 0.803 58.976 58.200 -0.044 0.000 1.045 28 S CB 0.008 63.198 63.200 -0.017 0.000 0.918 28 S HN 1.317 nan 8.310 nan 0.000 0.505 29 H N 0.326 119.380 119.070 -0.025 0.000 3.580 29 H HA -0.164 4.392 4.556 0.000 0.000 0.224 29 H C 0.559 175.849 175.328 -0.064 0.000 1.047 29 H CA 1.271 57.296 56.048 -0.037 0.000 1.204 29 H CB -0.917 28.823 29.762 -0.037 0.000 1.193 29 H HN 0.651 nan 8.280 nan 0.000 0.319 30 R N 2.368 122.881 120.500 0.021 0.000 2.638 30 R HA -0.081 4.259 4.340 0.000 0.000 0.351 30 R C 1.328 177.580 176.300 -0.080 0.000 0.871 30 R CA 0.012 56.093 56.100 -0.033 0.000 1.091 30 R CB 0.331 30.618 30.300 -0.022 0.000 0.900 30 R HN 0.170 nan 8.270 nan 0.000 0.405 31 R N 3.421 123.796 120.500 -0.208 0.000 2.221 31 R HA -0.181 4.159 4.340 0.000 0.000 0.215 31 R C 0.462 176.605 176.300 -0.260 0.000 1.092 31 R CA 1.854 57.708 56.100 -0.411 0.000 0.858 31 R CB -0.779 28.900 30.300 -1.035 0.000 0.791 31 R HN 0.508 nan 8.270 nan 0.000 0.442 32 Y N -1.785 118.534 120.300 0.032 0.000 2.732 32 Y HA 0.719 5.269 4.550 0.000 0.000 0.327 32 Y C -0.218 175.700 175.900 0.029 0.000 1.162 32 Y CA -1.745 56.372 58.100 0.028 0.000 1.238 32 Y CB 0.646 39.121 38.460 0.027 0.000 1.443 32 Y HN 0.329 nan 8.280 nan 0.000 0.584 33 A N -0.574 122.376 122.820 0.217 0.000 2.491 33 A HA 0.718 5.038 4.320 0.000 0.000 0.293 33 A C -0.403 177.249 177.584 0.114 0.000 1.047 33 A CA 0.108 52.222 52.037 0.128 0.000 0.735 33 A CB 0.793 19.846 19.000 0.088 0.000 1.281 33 A HN 1.123 nan 8.150 nan 0.000 0.398 34 G N 0.030 108.893 108.800 0.104 0.000 3.291 34 G HA2 0.758 4.718 3.960 0.000 0.000 0.173 34 G HA3 0.758 4.718 3.960 0.000 0.000 0.173 34 G C 1.129 176.078 174.900 0.082 0.000 1.099 34 G CA 0.776 45.929 45.100 0.088 0.000 0.794 34 G HN 2.174 nan 8.290 nan 0.000 0.651 35 V N -1.456 118.513 119.914 0.091 0.000 0.676 35 V HA -0.217 3.903 4.120 0.000 0.000 0.092 35 V C 1.271 177.413 176.094 0.080 0.000 1.105 35 V CA 2.475 64.834 62.300 0.097 0.000 3.165 35 V CB -1.668 30.214 31.823 0.098 0.000 0.372 35 V HN 2.380 nan 8.190 nan 0.000 0.345 36 G N 1.310 110.171 108.800 0.102 0.000 4.079 36 G HA2 0.549 4.509 3.960 0.000 0.000 0.271 36 G HA3 0.549 4.509 3.960 0.000 0.000 0.271 36 G C -0.863 174.153 174.900 0.194 0.000 1.144 36 G CA 0.243 45.421 45.100 0.130 0.000 0.700 36 G HN 0.715 nan 8.290 nan 0.000 0.500 37 D N 0.649 121.126 120.400 0.127 0.000 2.326 37 D HA 0.433 5.073 4.640 0.000 0.000 0.248 37 D C 0.060 176.427 176.300 0.112 0.000 1.001 37 D CA -0.391 53.690 54.000 0.134 0.000 0.961 37 D CB 2.292 43.147 40.800 0.092 0.000 1.183 37 D HN 0.002 nan 8.370 nan 0.000 0.502 38 I N 2.476 123.120 120.570 0.124 0.000 2.365 38 I HA 0.272 4.442 4.170 0.000 0.000 0.291 38 I C 0.257 176.406 176.117 0.054 0.000 1.004 38 I CA -0.476 60.879 61.300 0.092 0.000 1.311 38 I CB 0.777 38.851 38.000 0.123 0.000 1.401 38 I HN 0.241 nan 8.210 nan 0.000 0.491 39 I N 3.057 123.645 120.570 0.031 0.000 2.722 39 I HA 0.496 4.666 4.170 0.000 0.000 0.295 39 I C -0.662 175.463 176.117 0.014 0.000 1.161 39 I CA -1.329 59.986 61.300 0.025 0.000 1.032 39 I CB 1.662 39.678 38.000 0.026 0.000 1.244 39 I HN 0.312 nan 8.210 nan 0.000 0.421 40 K N 4.072 124.480 120.400 0.014 0.000 2.401 40 K HA 0.604 4.924 4.320 0.000 0.000 0.278 40 K C -0.794 175.809 176.600 0.006 0.000 1.018 40 K CA 0.142 56.434 56.287 0.008 0.000 0.981 40 K CB 0.557 33.061 32.500 0.007 0.000 0.933 40 K HN 0.757 nan 8.250 nan 0.000 0.477 41 I N 0.892 121.463 120.570 0.002 0.000 2.969 41 I HA 0.428 4.598 4.170 0.000 0.000 0.307 41 I C -1.266 174.849 176.117 -0.002 0.000 1.149 41 I CA -0.160 61.139 61.300 -0.001 0.000 1.008 41 I CB 2.626 40.622 38.000 -0.006 0.000 1.232 41 I HN 0.515 nan 8.210 nan 0.000 0.435 42 T N 6.814 121.367 114.554 -0.002 0.000 2.892 42 T HA 0.501 4.851 4.350 0.000 0.000 0.311 42 T C -0.149 174.548 174.700 -0.005 0.000 1.033 42 T CA -0.237 61.861 62.100 -0.003 0.000 0.991 42 T CB 0.356 69.223 68.868 -0.002 0.000 0.981 42 T HN 0.366 nan 8.240 nan 0.000 0.457 43 I N 3.943 124.510 120.570 -0.006 0.000 2.943 43 I HA -0.070 4.100 4.170 0.000 0.000 0.296 43 I C 1.467 177.579 176.117 -0.008 0.000 1.220 43 I CA 0.408 61.703 61.300 -0.007 0.000 1.409 43 I CB 0.489 38.485 38.000 -0.007 0.000 1.374 43 I HN 0.447 nan 8.210 nan 0.000 0.545 44 K N 5.069 125.463 120.400 -0.009 0.000 2.354 44 K HA 0.121 4.441 4.320 0.000 0.000 0.194 44 K C 1.042 177.635 176.600 -0.011 0.000 1.038 44 K CA 0.407 56.689 56.287 -0.009 0.000 1.052 44 K CB 0.707 33.202 32.500 -0.009 0.000 0.861 44 K HN 0.581 nan 8.250 nan 0.000 0.535 45 E N 0.161 120.352 120.200 -0.014 0.000 2.592 45 E HA 0.222 4.572 4.350 0.000 0.000 0.184 45 E C -0.198 176.393 176.600 -0.016 0.000 1.056 45 E CA 0.496 56.886 56.400 -0.017 0.000 1.151 45 E CB 0.359 30.046 29.700 -0.022 0.000 1.435 45 E HN 0.045 nan 8.360 nan 0.000 0.496 46 A N 1.339 124.149 122.820 -0.017 0.000 2.439 46 A HA -0.242 4.078 4.320 0.000 0.000 0.686 46 A C 0.051 177.625 177.584 -0.016 0.000 0.142 46 A CA 0.615 52.644 52.037 -0.014 0.000 0.040 46 A CB -1.426 17.569 19.000 -0.009 0.000 3.973 46 A HN 0.308 nan 8.150 nan 0.000 0.548 47 I N 3.449 124.011 120.570 -0.014 0.000 2.886 47 I HA 0.279 4.449 4.170 0.000 0.000 0.299 47 I C -0.058 176.053 176.117 -0.009 0.000 1.044 47 I CA -1.381 59.910 61.300 -0.015 0.000 1.310 47 I CB 0.972 38.965 38.000 -0.012 0.000 1.441 47 I HN 0.775 nan 8.210 nan 0.000 0.578 48 P HA -0.170 nan 4.420 nan 0.000 0.214 48 P C 0.980 178.278 177.300 -0.003 0.000 1.163 48 P CA 1.749 64.846 63.100 -0.006 0.000 0.889 48 P CB 0.167 31.863 31.700 -0.007 0.000 0.790 49 R N -0.869 119.630 120.500 -0.001 0.000 2.015 49 R HA 0.300 4.640 4.340 0.000 0.000 0.212 49 R C 1.703 178.005 176.300 0.004 0.000 1.304 49 R CA 0.625 56.727 56.100 0.002 0.000 1.040 49 R CB -1.303 28.999 30.300 0.004 0.000 0.915 49 R HN 0.215 nan 8.270 nan 0.000 0.465 50 G N 1.211 110.015 108.800 0.008 0.000 2.581 50 G HA2 -0.400 3.560 3.960 0.000 0.000 0.289 50 G HA3 -0.400 3.560 3.960 0.000 0.000 0.289 50 G C 0.226 175.133 174.900 0.011 0.000 1.303 50 G CA 0.814 45.922 45.100 0.012 0.000 0.931 50 G HN 0.408 nan 8.290 nan 0.000 0.555 51 K N -1.231 119.176 120.400 0.011 0.000 2.477 51 K HA 0.467 4.787 4.320 0.000 0.000 0.208 51 K C 0.016 176.619 176.600 0.005 0.000 1.117 51 K CA 0.736 57.028 56.287 0.008 0.000 1.039 51 K CB 0.632 33.138 32.500 0.009 0.000 0.937 51 K HN 1.168 nan 8.250 nan 0.000 0.570 52 V N 1.625 121.542 119.914 0.004 0.000 2.555 52 V HA 0.361 4.481 4.120 0.000 0.000 0.283 52 V C -0.521 175.573 176.094 0.000 0.000 1.020 52 V CA -1.364 60.937 62.300 0.002 0.000 0.883 52 V CB 0.844 32.668 31.823 0.001 0.000 1.030 52 V HN 0.055 nan 8.190 nan 0.000 0.448 53 K N 3.637 124.037 120.400 -0.001 0.000 2.132 53 K HA 0.330 4.650 4.320 0.000 0.000 0.240 53 K C 0.414 177.012 176.600 -0.003 0.000 1.036 53 K CA -0.321 55.965 56.287 -0.002 0.000 0.888 53 K CB 0.807 33.306 32.500 -0.002 0.000 1.071 53 K HN 0.773 nan 8.250 nan 0.000 0.502 54 K N -0.557 119.840 120.400 -0.005 0.000 2.170 54 K HA 0.011 4.331 4.320 0.000 0.000 0.241 54 K C 0.957 177.555 176.600 -0.004 0.000 1.071 54 K CA 0.736 57.020 56.287 -0.005 0.000 0.822 54 K CB -1.241 31.255 32.500 -0.006 0.000 1.097 54 K HN 0.909 nan 8.250 nan 0.000 0.522 55 G N -0.031 108.767 108.800 -0.004 0.000 2.212 55 G HA2 -0.233 3.727 3.960 0.000 0.000 0.267 55 G HA3 -0.233 3.727 3.960 0.000 0.000 0.267 55 G C -0.531 174.368 174.900 -0.002 0.000 1.002 55 G CA 0.756 45.854 45.100 -0.003 0.000 0.729 55 G HN 0.717 nan 8.290 nan 0.000 0.517 56 D N -0.543 119.855 120.400 -0.003 0.000 2.225 56 D HA 0.526 5.166 4.640 0.000 0.000 0.249 56 D C 0.193 176.491 176.300 -0.002 0.000 1.052 56 D CA -0.119 53.879 54.000 -0.002 0.000 0.909 56 D CB 1.866 42.665 40.800 -0.002 0.000 1.186 56 D HN 0.055 nan 8.370 nan 0.000 0.431 57 V N 4.442 124.355 119.914 -0.001 0.000 2.305 57 V HA 0.310 4.430 4.120 0.000 0.000 0.275 57 V C 0.526 176.620 176.094 -0.000 0.000 1.020 57 V CA -0.454 61.845 62.300 -0.001 0.000 0.811 57 V CB 0.510 32.333 31.823 -0.000 0.000 1.031 57 V HN 0.372 nan 8.190 nan 0.000 0.439 58 L N 2.645 123.867 121.223 -0.001 0.000 2.794 58 L HA 0.862 5.202 4.340 0.000 0.000 0.247 58 L C -0.517 176.353 176.870 -0.000 0.000 1.765 58 L CA -1.203 53.636 54.840 -0.001 0.000 1.880 58 L CB 1.385 43.442 42.059 -0.003 0.000 2.151 58 L HN 0.421 nan 8.230 nan 0.000 0.571 59 K N -0.250 120.149 120.400 -0.003 0.000 2.525 59 K HA 0.877 5.197 4.320 0.000 0.000 0.254 59 K C -1.401 175.188 176.600 -0.019 0.000 0.934 59 K CA -0.667 55.618 56.287 -0.002 0.000 0.802 59 K CB 2.388 34.895 32.500 0.011 0.000 1.295 59 K HN 0.770 nan 8.250 nan 0.000 0.433 60 A N 1.274 124.077 122.820 -0.028 0.000 2.435 60 A HA 0.761 5.081 4.320 0.000 0.000 0.296 60 A C -0.770 176.761 177.584 -0.089 0.000 1.147 60 A CA -0.862 51.138 52.037 -0.063 0.000 0.775 60 A CB 1.569 20.537 19.000 -0.054 0.000 1.340 60 A HN 0.725 nan 8.150 nan 0.000 0.427 61 V N -0.311 119.501 119.914 -0.170 0.000 2.370 61 V HA 0.633 4.753 4.120 0.000 0.000 0.283 61 V C -0.066 175.936 176.094 -0.153 0.000 1.023 61 V CA -0.803 61.356 62.300 -0.235 0.000 0.857 61 V CB 0.627 32.095 31.823 -0.590 0.000 0.985 61 V HN 0.647 nan 8.190 nan 0.000 0.443 62 V N 5.437 125.305 119.914 -0.076 0.000 2.529 62 V HA 0.126 4.246 4.120 0.000 0.000 0.292 62 V C 1.095 177.142 176.094 -0.077 0.000 1.028 62 V CA 0.402 62.671 62.300 -0.053 0.000 1.074 62 V CB 0.749 32.572 31.823 0.001 0.000 0.958 62 V HN 0.866 nan 8.190 nan 0.000 0.481 63 V N 4.103 123.945 119.914 -0.121 0.000 2.854 63 V HA 0.275 4.395 4.120 0.000 0.000 0.236 63 V C 0.691 176.599 176.094 -0.311 0.000 1.157 63 V CA 0.327 62.520 62.300 -0.179 0.000 1.187 63 V CB 0.025 31.727 31.823 -0.202 0.000 0.949 63 V HN 0.764 nan 8.190 nan 0.000 0.488 64 R N 1.093 121.379 120.500 -0.358 0.000 2.534 64 R HA 0.645 4.985 4.340 0.000 0.000 0.301 64 R C -0.497 175.742 176.300 -0.102 0.000 0.961 64 R CA 0.132 55.913 56.100 -0.532 0.000 0.871 64 R CB 1.912 31.728 30.300 -0.807 0.000 1.170 64 R HN 0.499 nan 8.270 nan 0.000 0.446 65 T N -1.759 112.873 114.554 0.130 0.000 2.893 65 T HA 0.350 4.700 4.350 0.000 0.000 0.293 65 T C 0.509 175.328 174.700 0.198 0.000 1.027 65 T CA -1.079 61.102 62.100 0.135 0.000 0.988 65 T CB 1.973 70.905 68.868 0.108 0.000 1.043 65 T HN 0.453 nan 8.240 nan 0.000 0.461 66 K N 0.381 120.848 120.400 0.112 0.000 2.148 66 K HA -0.005 4.315 4.320 0.000 0.000 0.204 66 K C 2.049 178.684 176.600 0.059 0.000 1.050 66 K CA 0.558 56.896 56.287 0.086 0.000 0.942 66 K CB -0.013 32.513 32.500 0.044 0.000 0.724 66 K HN 0.346 nan 8.250 nan 0.000 0.446 67 K N 0.760 121.190 120.400 0.050 0.000 2.209 67 K HA -0.072 4.248 4.320 0.000 0.000 0.204 67 K C 0.881 177.508 176.600 0.044 0.000 1.048 67 K CA 1.132 57.438 56.287 0.033 0.000 0.940 67 K CB -0.459 32.056 32.500 0.026 0.000 0.729 67 K HN 0.379 nan 8.250 nan 0.000 0.451 68 G N -0.577 108.273 108.800 0.082 0.000 2.681 68 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 68 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 68 G C -0.996 173.956 174.900 0.085 0.000 1.353 68 G CA -0.336 44.806 45.100 0.070 0.000 0.872 68 G HN 0.131 nan 8.290 nan 0.000 0.557 69 V N 0.616 120.562 119.914 0.054 0.000 2.891 69 V HA 0.832 4.952 4.120 0.000 0.000 0.304 69 V C 0.115 176.226 176.094 0.028 0.000 1.171 69 V CA -0.162 62.176 62.300 0.063 0.000 0.943 69 V CB 1.921 33.809 31.823 0.108 0.000 1.037 69 V HN 1.461 nan 8.190 nan 0.000 0.427 70 R N 2.852 123.369 120.500 0.029 0.000 2.808 70 R HA 0.888 5.228 4.340 0.000 0.000 0.272 70 R C -1.289 175.024 176.300 0.021 0.000 0.995 70 R CA -1.087 55.023 56.100 0.016 0.000 0.917 70 R CB 2.640 32.946 30.300 0.009 0.000 1.217 70 R HN 0.524 nan 8.270 nan 0.000 0.471 71 R N 0.330 120.839 120.500 0.015 0.000 2.831 71 R HA 0.430 4.770 4.340 0.000 0.000 0.266 71 R C -2.182 174.125 176.300 0.011 0.000 1.051 71 R CA -2.141 53.969 56.100 0.016 0.000 0.943 71 R CB 1.098 31.409 30.300 0.018 0.000 1.228 71 R HN 0.461 nan 8.270 nan 0.000 0.467 72 P HA -0.358 nan 4.420 nan 0.000 0.255 72 P C 0.580 177.883 177.300 0.005 0.000 0.776 72 P CA 2.362 65.467 63.100 0.008 0.000 1.093 72 P CB -0.257 31.447 31.700 0.007 0.000 0.807 73 D N -0.719 119.683 120.400 0.004 0.000 2.346 73 D HA -0.232 4.408 4.640 0.000 0.000 0.202 73 D C 1.501 177.802 176.300 0.001 0.000 1.007 73 D CA 2.584 56.585 54.000 0.001 0.000 0.923 73 D CB -1.212 39.588 40.800 -0.000 0.000 0.891 73 D HN 0.684 nan 8.370 nan 0.000 0.460 74 G N -0.384 108.417 108.800 0.002 0.000 2.279 74 G HA2 -0.300 3.660 3.960 0.000 0.000 0.223 74 G HA3 -0.300 3.660 3.960 0.000 0.000 0.223 74 G C 0.394 175.292 174.900 -0.003 0.000 1.015 74 G CA 0.859 45.960 45.100 0.001 0.000 0.621 74 G HN 1.173 nan 8.290 nan 0.000 0.506 75 S N 0.110 115.806 115.700 -0.007 0.000 2.561 75 S HA 0.446 4.916 4.470 0.000 0.000 0.294 75 S C 0.339 174.929 174.600 -0.018 0.000 1.294 75 S CA 0.494 58.686 58.200 -0.014 0.000 1.055 75 S CB 1.603 64.794 63.200 -0.015 0.000 0.819 75 S HN 1.471 nan 8.310 nan 0.000 0.503 76 V N 3.297 123.193 119.914 -0.029 0.000 3.074 76 V HA 0.687 4.807 4.120 0.000 0.000 0.314 76 V C 0.001 176.048 176.094 -0.078 0.000 1.117 76 V CA -1.137 61.140 62.300 -0.040 0.000 1.014 76 V CB 1.634 33.439 31.823 -0.030 0.000 1.057 76 V HN 1.005 nan 8.190 nan 0.000 0.438 77 I N 0.732 121.232 120.570 -0.115 0.000 2.497 77 I HA 0.710 4.880 4.170 0.000 0.000 0.284 77 I C -0.641 175.268 176.117 -0.347 0.000 1.060 77 I CA -0.750 60.408 61.300 -0.237 0.000 1.071 77 I CB 1.713 39.554 38.000 -0.264 0.000 1.216 77 I HN 0.717 nan 8.210 nan 0.000 0.442 78 R N 4.680 124.978 120.500 -0.336 0.000 2.480 78 R HA 0.612 4.952 4.340 0.000 0.000 0.306 78 R C -1.762 174.365 176.300 -0.290 0.000 0.958 78 R CA -0.653 55.295 56.100 -0.254 0.000 0.861 78 R CB 1.449 31.705 30.300 -0.074 0.000 1.171 78 R HN 0.404 nan 8.270 nan 0.000 0.445 79 F N 2.918 122.872 119.950 0.007 0.000 2.413 79 F HA 0.110 4.637 4.527 0.000 0.000 0.359 79 F C 0.765 176.566 175.800 0.002 0.000 1.122 79 F CA -1.193 56.810 58.000 0.006 0.000 1.160 79 F CB 0.783 39.788 39.000 0.009 0.000 1.146 79 F HN 0.529 nan 8.300 nan 0.000 0.514 80 D N 2.255 122.735 120.400 0.133 0.000 2.598 80 D HA 0.296 4.936 4.640 0.000 0.000 0.231 80 D C 0.407 176.757 176.300 0.083 0.000 1.127 80 D CA 0.095 54.143 54.000 0.081 0.000 1.126 80 D CB 0.167 40.992 40.800 0.042 0.000 1.124 80 D HN 0.775 nan 8.370 nan 0.000 0.485 81 G N 1.495 110.351 108.800 0.094 0.000 1.873 81 G HA2 -0.085 3.875 3.960 0.000 0.000 0.199 81 G HA3 -0.085 3.875 3.960 0.000 0.000 0.199 81 G C -0.521 174.403 174.900 0.039 0.000 1.821 81 G CA -1.033 44.100 45.100 0.055 0.000 0.955 81 G HN 0.168 nan 8.290 nan 0.000 0.616 82 N N 0.131 118.843 118.700 0.019 0.000 2.305 82 N HA 0.494 5.234 4.740 0.000 0.000 0.232 82 N C 0.435 175.922 175.510 -0.038 0.000 1.274 82 N CA 1.410 54.457 53.050 -0.005 0.000 0.870 82 N CB 1.435 39.919 38.487 -0.005 0.000 1.105 82 N HN 1.479 nan 8.380 nan 0.000 0.436 83 A N -0.349 122.431 122.820 -0.067 0.000 2.594 83 A HA 0.570 4.890 4.320 0.000 0.000 0.296 83 A C -0.799 176.730 177.584 -0.090 0.000 1.056 83 A CA -0.786 51.201 52.037 -0.083 0.000 0.693 83 A CB 0.445 19.374 19.000 -0.118 0.000 1.278 83 A HN 0.931 nan 8.150 nan 0.000 0.408 84 C N -0.352 118.904 119.300 -0.073 0.000 3.318 84 C HA 0.911 5.371 4.460 0.000 0.000 0.322 84 C C -1.405 173.542 174.990 -0.072 0.000 1.398 84 C CA -0.668 58.303 59.018 -0.079 0.000 1.339 84 C CB 0.950 28.654 27.740 -0.060 0.000 1.668 84 C HN 1.270 nan 8.230 nan 0.000 0.462 85 V N 2.841 122.697 119.914 -0.098 0.000 2.443 85 V HA 0.446 4.566 4.120 0.000 0.000 0.293 85 V C 0.181 176.217 176.094 -0.097 0.000 1.021 85 V CA -0.266 61.980 62.300 -0.090 0.000 0.848 85 V CB 1.256 33.007 31.823 -0.120 0.000 0.998 85 V HN 0.914 nan 8.190 nan 0.000 0.424 86 L N 5.601 126.790 121.223 -0.058 0.000 2.476 86 L HA 0.631 4.971 4.340 0.000 0.000 0.264 86 L C -0.197 176.639 176.870 -0.057 0.000 1.224 86 L CA -0.181 54.630 54.840 -0.048 0.000 0.821 86 L CB 0.063 42.107 42.059 -0.024 0.000 1.101 86 L HN 0.641 nan 8.230 nan 0.000 0.488 87 L N -1.849 119.349 121.223 -0.041 0.000 2.672 87 L HA 0.392 4.732 4.340 0.000 0.000 0.256 87 L C -0.554 176.310 176.870 -0.010 0.000 0.946 87 L CA -0.880 53.941 54.840 -0.032 0.000 0.889 87 L CB 1.653 43.682 42.059 -0.050 0.000 1.441 87 L HN 0.686 nan 8.230 nan 0.000 0.418 88 N N 1.740 120.439 118.700 -0.001 0.000 2.073 88 N HA -0.173 4.567 4.740 0.000 0.000 0.276 88 N C 0.156 175.673 175.510 0.011 0.000 1.253 88 N CA 1.061 54.115 53.050 0.006 0.000 0.815 88 N CB 0.608 39.101 38.487 0.010 0.000 1.051 88 N HN 1.011 nan 8.380 nan 0.000 0.477 89 N N 2.801 121.506 118.700 0.010 0.000 2.085 89 N HA -0.188 4.552 4.740 0.000 0.000 0.191 89 N C 1.155 176.675 175.510 0.016 0.000 1.058 89 N CA 1.042 54.099 53.050 0.012 0.000 0.849 89 N CB -0.103 38.389 38.487 0.008 0.000 1.038 89 N HN 0.709 nan 8.380 nan 0.000 0.434 90 N N -0.235 118.472 118.700 0.013 0.000 2.585 90 N HA -0.062 4.678 4.740 0.000 0.000 0.188 90 N C -0.196 175.324 175.510 0.017 0.000 1.102 90 N CA 0.714 53.772 53.050 0.013 0.000 0.920 90 N CB 0.273 38.765 38.487 0.009 0.000 0.963 90 N HN 0.043 nan 8.380 nan 0.000 0.447 91 S N 0.135 115.848 115.700 0.021 0.000 2.745 91 S HA 0.091 4.561 4.470 0.000 0.000 0.232 91 S C -0.636 173.987 174.600 0.038 0.000 0.804 91 S CA -0.608 57.607 58.200 0.026 0.000 1.071 91 S CB 0.758 63.969 63.200 0.019 0.000 1.480 91 S HN 0.200 nan 8.310 nan 0.000 0.467 92 E N 1.432 121.662 120.200 0.050 0.000 4.365 92 E HA -0.225 4.125 4.350 0.000 0.000 0.209 92 E C -0.286 176.352 176.600 0.063 0.000 1.515 92 E CA 0.907 57.355 56.400 0.079 0.000 2.510 92 E CB -0.568 29.208 29.700 0.127 0.000 2.124 92 E HN 0.472 nan 8.360 nan 0.000 0.439 93 Q N -1.326 118.528 119.800 0.090 0.000 3.230 93 Q HA -0.117 4.223 4.340 0.000 0.000 0.025 93 Q C -2.311 173.690 176.000 0.002 0.000 1.707 93 Q CA 1.054 56.890 55.803 0.055 0.000 0.242 93 Q CB -1.268 27.501 28.738 0.051 0.000 0.584 93 Q HN 0.455 nan 8.270 nan 0.000 0.322 94 P HA -0.017 nan 4.420 nan 0.000 0.264 94 P C 0.624 177.909 177.300 -0.026 0.000 1.183 94 P CA 0.310 63.381 63.100 -0.047 0.000 0.763 94 P CB 0.370 32.032 31.700 -0.064 0.000 0.807 95 I N 1.413 121.969 120.570 -0.023 0.000 3.226 95 I HA 0.131 4.301 4.170 0.000 0.000 0.277 95 I C 0.933 177.044 176.117 -0.011 0.000 1.243 95 I CA 0.341 61.634 61.300 -0.012 0.000 1.459 95 I CB -0.026 37.969 38.000 -0.008 0.000 1.093 95 I HN 0.342 nan 8.210 nan 0.000 0.453 96 G N -0.251 108.539 108.800 -0.017 0.000 2.502 96 G HA2 0.322 4.282 3.960 0.000 0.000 0.305 96 G HA3 0.322 4.282 3.960 0.000 0.000 0.305 96 G C 0.758 175.635 174.900 -0.038 0.000 1.190 96 G CA 0.360 45.450 45.100 -0.016 0.000 0.933 96 G HN 0.285 nan 8.290 nan 0.000 0.503 97 T N -1.603 112.923 114.554 -0.047 0.000 2.904 97 T HA 0.180 4.530 4.350 0.000 0.000 0.243 97 T C 0.895 175.524 174.700 -0.118 0.000 1.024 97 T CA 0.123 62.184 62.100 -0.065 0.000 1.158 97 T CB 0.118 68.955 68.868 -0.051 0.000 0.867 97 T HN 0.296 nan 8.240 nan 0.000 0.429 98 R N 0.951 121.339 120.500 -0.186 0.000 2.486 98 R HA 0.667 5.007 4.340 0.000 0.000 0.286 98 R C -1.172 174.829 176.300 -0.497 0.000 0.999 98 R CA -1.000 54.897 56.100 -0.338 0.000 0.993 98 R CB 0.829 30.869 30.300 -0.433 0.000 1.084 98 R HN 0.310 nan 8.270 nan 0.000 0.487 99 I N 2.956 123.248 120.570 -0.463 0.000 2.406 99 I HA 0.324 4.494 4.170 0.000 0.000 0.290 99 I C -0.413 175.450 176.117 -0.424 0.000 0.999 99 I CA -0.549 60.529 61.300 -0.369 0.000 1.124 99 I CB 0.840 38.740 38.000 -0.167 0.000 1.289 99 I HN 0.361 nan 8.210 nan 0.000 0.441 100 F N 3.412 123.339 119.950 -0.037 0.000 2.380 100 F HA 0.769 5.296 4.527 -0.000 0.000 0.321 100 F C 1.164 176.941 175.800 -0.038 0.000 1.103 100 F CA -0.680 57.302 58.000 -0.030 0.000 1.067 100 F CB 0.490 39.474 39.000 -0.027 0.000 1.265 100 F HN 0.670 nan 8.300 nan 0.000 0.517 101 G N 1.366 110.271 108.800 0.175 0.000 2.870 101 G HA2 -0.115 3.845 3.960 0.000 0.000 0.685 101 G HA3 -0.115 3.845 3.960 0.000 0.000 0.685 101 G C -2.976 171.949 174.900 0.042 0.000 1.556 101 G CA -1.341 43.811 45.100 0.087 0.000 1.042 101 G HN 0.547 nan 8.290 nan 0.000 0.592 102 P HA 0.436 nan 4.420 nan 0.000 0.275 102 P C 0.722 178.039 177.300 0.027 0.000 1.227 102 P CA 0.316 63.468 63.100 0.086 0.000 0.781 102 P CB 1.400 33.205 31.700 0.175 0.000 0.906 103 V N 0.788 120.723 119.914 0.034 0.000 3.438 103 V HA 0.742 4.862 4.120 0.000 0.000 0.298 103 V C 0.109 176.279 176.094 0.126 0.000 1.148 103 V CA -0.472 61.818 62.300 -0.017 0.000 0.994 103 V CB 0.809 32.620 31.823 -0.020 0.000 1.236 103 V HN 0.643 nan 8.190 nan 0.000 0.455 104 T N 0.010 114.633 114.554 0.115 0.000 2.949 104 T HA 0.523 4.873 4.350 0.000 0.000 0.287 104 T C 0.726 175.495 174.700 0.116 0.000 1.034 104 T CA -0.493 61.720 62.100 0.189 0.000 1.018 104 T CB 1.507 70.510 68.868 0.225 0.000 1.135 104 T HN 0.974 nan 8.240 nan 0.000 0.532 105 R N 0.239 120.802 120.500 0.105 0.000 2.310 105 R HA 0.133 4.473 4.340 0.000 0.000 0.202 105 R C 0.283 176.627 176.300 0.072 0.000 0.933 105 R CA 0.548 56.694 56.100 0.075 0.000 1.054 105 R CB -0.389 29.946 30.300 0.059 0.000 0.985 105 R HN 0.559 nan 8.270 nan 0.000 0.489 106 E N 1.018 121.270 120.200 0.087 0.000 2.112 106 E HA 0.010 4.360 4.350 0.000 0.000 0.190 106 E C 1.284 177.941 176.600 0.095 0.000 0.979 106 E CA 0.738 57.188 56.400 0.083 0.000 0.814 106 E CB -0.142 29.614 29.700 0.093 0.000 0.762 106 E HN 0.235 nan 8.360 nan 0.000 0.460 107 L N 0.778 122.073 121.223 0.120 0.000 2.650 107 L HA 0.045 4.385 4.340 0.000 0.000 0.235 107 L C 1.447 178.402 176.870 0.141 0.000 1.149 107 L CA 0.524 55.473 54.840 0.180 0.000 0.887 107 L CB -0.703 41.464 42.059 0.179 0.000 1.021 107 L HN 0.023 nan 8.230 nan 0.000 0.441 108 R N 0.146 120.697 120.500 0.086 0.000 2.386 108 R HA 0.067 4.407 4.340 0.000 0.000 0.216 108 R C 0.554 176.876 176.300 0.037 0.000 1.119 108 R CA 0.311 56.447 56.100 0.060 0.000 1.158 108 R CB -1.020 29.307 30.300 0.044 0.000 1.057 108 R HN 0.368 nan 8.270 nan 0.000 0.489 109 S N -0.350 115.367 115.700 0.029 0.000 2.580 109 S HA 0.094 4.564 4.470 0.000 0.000 0.274 109 S C 0.273 174.851 174.600 -0.037 0.000 1.329 109 S CA -0.804 57.374 58.200 -0.036 0.000 1.036 109 S CB 1.410 64.537 63.200 -0.122 0.000 0.919 109 S HN 0.388 nan 8.310 nan 0.000 0.515 110 E N 1.047 121.218 120.200 -0.048 0.000 2.520 110 E HA -0.023 4.327 4.350 0.000 0.000 0.201 110 E C 1.085 177.653 176.600 -0.053 0.000 1.122 110 E CA 0.410 56.790 56.400 -0.034 0.000 0.896 110 E CB -0.020 29.662 29.700 -0.031 0.000 0.891 110 E HN 0.583 nan 8.360 nan 0.000 0.533 111 K N -1.115 119.215 120.400 -0.118 0.000 2.399 111 K HA 0.131 4.451 4.320 0.000 0.000 0.196 111 K C 0.985 177.589 176.600 0.007 0.000 1.117 111 K CA 0.367 56.555 56.287 -0.165 0.000 0.965 111 K CB 0.287 32.545 32.500 -0.404 0.000 0.983 111 K HN 0.209 nan 8.250 nan 0.000 0.531 112 F N 1.022 120.970 119.950 -0.002 0.000 2.682 112 F HA 0.222 4.749 4.527 0.000 0.000 0.308 112 F C 1.851 177.647 175.800 -0.007 0.000 1.093 112 F CA -0.630 57.367 58.000 -0.005 0.000 1.244 112 F CB 0.178 39.175 39.000 -0.004 0.000 1.052 112 F HN -0.276 nan 8.300 nan 0.000 0.573 113 M N 0.881 120.578 119.600 0.161 0.000 2.345 113 M HA -0.396 4.084 4.480 0.000 0.000 0.253 113 M C 2.256 178.597 176.300 0.069 0.000 1.068 113 M CA 2.065 57.418 55.300 0.089 0.000 1.069 113 M CB -1.220 31.411 32.600 0.051 0.000 1.292 113 M HN 0.081 nan 8.290 nan 0.000 0.430 114 K N 0.279 120.717 120.400 0.064 0.000 2.127 114 K HA -0.205 4.115 4.320 0.000 0.000 0.212 114 K C 1.666 178.271 176.600 0.009 0.000 1.050 114 K CA 1.958 58.263 56.287 0.031 0.000 0.929 114 K CB -0.537 31.982 32.500 0.031 0.000 0.715 114 K HN 0.504 nan 8.250 nan 0.000 0.457 115 I N 0.056 120.633 120.570 0.012 0.000 2.206 115 I HA -0.169 4.001 4.170 0.000 0.000 0.239 115 I C 1.777 177.884 176.117 -0.017 0.000 1.078 115 I CA 1.298 62.581 61.300 -0.028 0.000 1.367 115 I CB -0.177 37.781 38.000 -0.070 0.000 1.078 115 I HN 0.283 nan 8.210 nan 0.000 0.413 116 I N 0.392 120.971 120.570 0.015 0.000 2.423 116 I HA -0.206 3.964 4.170 0.000 0.000 0.254 116 I C 2.141 178.263 176.117 0.008 0.000 1.151 116 I CA 1.547 62.858 61.300 0.018 0.000 1.421 116 I CB -1.641 36.385 38.000 0.044 0.000 1.079 116 I HN 0.270 nan 8.210 nan 0.000 0.431 117 S N 0.149 115.853 115.700 0.006 0.000 2.881 117 S HA 0.293 4.763 4.470 0.000 0.000 0.228 117 S C 0.233 174.823 174.600 -0.017 0.000 0.965 117 S CA -0.238 57.961 58.200 -0.001 0.000 0.998 117 S CB -1.085 62.117 63.200 0.002 0.000 0.795 117 S HN 0.298 nan 8.310 nan 0.000 0.518 118 L N 0.857 122.065 121.223 -0.026 0.000 2.341 118 L HA 0.687 5.027 4.340 0.000 0.000 0.278 118 L C 1.193 178.040 176.870 -0.038 0.000 1.005 118 L CA 0.034 54.846 54.840 -0.046 0.000 0.818 118 L CB 1.083 43.094 42.059 -0.079 0.000 1.259 118 L HN 0.167 nan 8.230 nan 0.000 0.418 119 A N 4.065 126.862 122.820 -0.039 0.000 1.670 119 A HA -0.327 3.993 4.320 0.000 0.000 0.312 119 A C -0.407 177.172 177.584 -0.008 0.000 3.495 119 A CA 2.624 54.647 52.037 -0.025 0.000 0.917 119 A CB -2.768 16.212 19.000 -0.034 0.000 0.783 119 A HN 0.803 nan 8.150 nan 0.000 0.530 120 P HA -0.177 nan 4.420 nan 0.000 0.244 120 P C 0.757 178.076 177.300 0.032 0.000 0.880 120 P CA 1.828 64.938 63.100 0.017 0.000 1.097 120 P CB -0.053 31.654 31.700 0.012 0.000 0.731 121 E N -3.163 117.064 120.200 0.046 0.000 2.368 121 E HA 0.390 4.740 4.350 0.000 0.000 0.257 121 E C -0.704 175.935 176.600 0.065 0.000 1.022 121 E CA -0.966 55.468 56.400 0.057 0.000 0.886 121 E CB 1.360 31.106 29.700 0.076 0.000 1.740 121 E HN -0.030 nan 8.360 nan 0.000 0.456 122 V N 0.000 119.955 119.914 0.068 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.342 62.300 0.071 0.000 1.235 122 V CB 0.000 31.884 31.823 0.101 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556