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 2a5b_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARKcSLTGKW TNDLGSNMTI GAVNSRGEFT GTYTTAVTAT SNEIKESPLH DATA SEQUENCE GTENTINKRT QPTFGFTVNW KFSESTTVFT GQcFIDRNGK EVLKTMWLLR DATA SEQUENCE SSVNDIGDDW KATRVGINIF TRLR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.019 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.009 19.000 0.014 0.000 0.831 2 R N 1.439 121.954 120.500 0.025 0.000 2.824 2 R HA 0.167 4.493 4.340 -0.024 0.000 0.240 2 R C -0.591 175.728 176.300 0.032 0.000 1.548 2 R CA 0.181 56.298 56.100 0.029 0.000 1.119 2 R CB -0.455 29.867 30.300 0.037 0.000 1.189 2 R HN 0.240 nan 8.270 nan 0.000 0.596 3 K N 2.484 122.899 120.400 0.025 0.000 2.349 3 K HA 0.030 4.336 4.320 -0.024 0.000 0.289 3 K C -0.563 176.056 176.600 0.032 0.000 1.064 3 K CA -0.094 56.207 56.287 0.023 0.000 0.947 3 K CB 0.671 33.180 32.500 0.015 0.000 1.007 3 K HN 0.454 nan 8.250 nan 0.000 0.478 4 c N 3.974 122.598 118.600 0.040 0.000 2.499 4 c HA 0.455 5.010 4.570 -0.024 0.000 0.386 4 c C 0.029 174.144 174.090 0.041 0.000 1.293 4 c CA -0.145 56.223 56.329 0.065 0.000 1.884 4 c CB -0.699 41.850 42.510 0.065 0.000 2.509 4 c HN 0.792 nan 8.230 nan 0.000 0.566 5 S N 4.875 120.615 115.700 0.066 0.000 2.538 5 S HA 0.522 4.978 4.470 -0.024 0.000 0.288 5 S C 0.370 175.003 174.600 0.056 0.000 1.108 5 S CA -0.788 57.421 58.200 0.016 0.000 0.971 5 S CB 1.143 64.343 63.200 -0.000 0.000 1.041 5 S HN 0.769 nan 8.310 nan 0.000 0.483 6 L N 2.683 123.830 121.223 -0.127 0.000 2.492 6 L HA 0.123 4.448 4.340 -0.024 0.000 0.223 6 L C 0.883 177.727 176.870 -0.043 0.000 1.132 6 L CA 0.410 55.089 54.840 -0.269 0.000 0.850 6 L CB -0.411 41.166 42.059 -0.802 0.000 0.966 6 L HN 0.606 nan 8.230 nan 0.000 0.454 7 T N 0.699 115.215 114.554 -0.064 0.000 2.870 7 T HA 0.501 4.837 4.350 -0.024 0.000 0.300 7 T C 0.506 175.168 174.700 -0.063 0.000 0.989 7 T CA 0.562 62.612 62.100 -0.084 0.000 1.139 7 T CB 1.286 70.100 68.868 -0.090 0.000 0.920 7 T HN 0.548 nan 8.240 nan 0.000 0.537 8 G N 2.568 111.306 108.800 -0.103 0.000 2.293 8 G HA2 0.128 4.073 3.960 -0.024 0.000 0.282 8 G HA3 0.128 4.073 3.960 -0.024 0.000 0.282 8 G C -1.919 172.804 174.900 -0.295 0.000 1.299 8 G CA -1.080 43.869 45.100 -0.253 0.000 1.018 8 G HN 0.645 nan 8.290 nan 0.000 0.478 9 K N -0.432 119.674 120.400 -0.490 0.000 2.323 9 K HA 0.611 4.917 4.320 -0.024 0.000 0.259 9 K C -1.472 174.834 176.600 -0.491 0.000 0.947 9 K CA -0.393 55.694 56.287 -0.332 0.000 0.819 9 K CB 2.083 34.460 32.500 -0.205 0.000 1.109 9 K HN 0.468 nan 8.250 nan 0.000 0.429 10 W N 0.483 121.718 121.300 -0.109 0.000 2.882 10 W HA 0.503 5.155 4.660 -0.012 0.000 0.345 10 W C 0.140 176.696 176.519 0.061 0.000 1.125 10 W CA -0.650 56.682 57.345 -0.022 0.000 1.167 10 W CB 2.169 31.579 29.460 -0.083 0.000 1.431 10 W HN 0.378 nan 8.180 nan 0.000 0.543 11 T N 1.298 116.099 114.554 0.412 0.000 2.865 11 T HA 0.564 4.900 4.350 -0.024 0.000 0.294 11 T C -0.904 173.974 174.700 0.298 0.000 1.119 11 T CA -0.566 61.705 62.100 0.285 0.000 1.007 11 T CB 1.084 70.028 68.868 0.127 0.000 1.225 11 T HN 0.546 nan 8.240 nan 0.000 0.515 12 N N -0.060 118.699 118.700 0.097 0.000 2.761 12 N HA 0.326 5.051 4.740 -0.024 0.000 0.283 12 N C 0.526 176.011 175.510 -0.041 0.000 1.377 12 N CA -0.508 52.481 53.050 -0.103 0.000 0.791 12 N CB 0.374 38.551 38.487 -0.517 0.000 1.540 12 N HN 0.625 nan 8.380 nan 0.000 0.539 13 D N -0.352 120.009 120.400 -0.065 0.000 2.309 13 D HA -0.117 4.509 4.640 -0.024 0.000 0.212 13 D C 1.125 177.436 176.300 0.019 0.000 0.968 13 D CA 0.966 54.965 54.000 -0.003 0.000 0.882 13 D CB -0.048 40.757 40.800 0.008 0.000 0.918 13 D HN 0.529 nan 8.370 nan 0.000 0.503 14 L N -0.836 120.401 121.223 0.023 0.000 2.585 14 L HA 0.336 4.661 4.340 -0.024 0.000 0.226 14 L C 1.705 178.598 176.870 0.037 0.000 1.113 14 L CA 0.354 55.221 54.840 0.044 0.000 0.876 14 L CB 0.181 42.283 42.059 0.072 0.000 1.072 14 L HN 0.203 nan 8.230 nan 0.000 0.468 15 G N -0.290 108.528 108.800 0.030 0.000 2.157 15 G HA2 -0.262 3.684 3.960 -0.024 0.000 0.248 15 G HA3 -0.262 3.684 3.960 -0.024 0.000 0.248 15 G C 0.288 175.207 174.900 0.031 0.000 0.979 15 G CA 0.208 45.325 45.100 0.029 0.000 0.650 15 G HN 0.295 nan 8.290 nan 0.000 0.529 16 S N 0.802 116.529 115.700 0.046 0.000 2.576 16 S HA 0.533 4.989 4.470 -0.024 0.000 0.276 16 S C 0.357 174.945 174.600 -0.020 0.000 1.339 16 S CA -0.287 57.927 58.200 0.022 0.000 1.039 16 S CB 0.930 64.186 63.200 0.093 0.000 0.902 16 S HN 0.470 nan 8.310 nan 0.000 0.516 17 N N 1.396 120.034 118.700 -0.103 0.000 2.404 17 N HA 0.619 5.345 4.740 -0.024 0.000 0.297 17 N C -0.756 174.603 175.510 -0.252 0.000 1.163 17 N CA -0.582 52.417 53.050 -0.085 0.000 0.864 17 N CB 1.527 39.987 38.487 -0.044 0.000 1.247 17 N HN 0.658 nan 8.380 nan 0.000 0.510 18 M N 0.080 119.595 119.600 -0.141 0.000 2.371 18 M HA 0.412 4.878 4.480 -0.024 0.000 0.287 18 M C -1.659 174.600 176.300 -0.069 0.000 1.149 18 M CA -0.319 54.852 55.300 -0.216 0.000 0.929 18 M CB 1.818 34.200 32.600 -0.363 0.000 1.683 18 M HN 0.354 nan 8.290 nan 0.000 0.470 19 T N 5.489 119.988 114.554 -0.090 0.000 2.824 19 T HA 0.687 5.023 4.350 -0.024 0.000 0.282 19 T C -0.713 173.915 174.700 -0.119 0.000 0.993 19 T CA -0.455 61.602 62.100 -0.072 0.000 0.967 19 T CB 1.254 70.079 68.868 -0.073 0.000 0.960 19 T HN 0.586 nan 8.240 nan 0.000 0.441 20 I N 1.828 122.324 120.570 -0.123 0.000 2.509 20 I HA 0.562 4.718 4.170 -0.024 0.000 0.293 20 I C 1.013 177.049 176.117 -0.135 0.000 1.020 20 I CA -0.751 60.430 61.300 -0.198 0.000 1.088 20 I CB 2.092 39.839 38.000 -0.423 0.000 1.267 20 I HN 0.775 nan 8.210 nan 0.000 0.430 21 G N 3.330 112.076 108.800 -0.089 0.000 2.666 21 G HA2 0.607 4.553 3.960 -0.024 0.000 0.207 21 G HA3 0.607 4.553 3.960 -0.024 0.000 0.207 21 G C -0.256 174.611 174.900 -0.055 0.000 1.481 21 G CA -0.333 44.732 45.100 -0.058 0.000 1.071 21 G HN 0.726 nan 8.290 nan 0.000 0.572 22 A N -1.185 121.624 122.820 -0.019 0.000 2.401 22 A HA 0.520 4.826 4.320 -0.024 0.000 0.259 22 A C -0.160 177.445 177.584 0.034 0.000 1.103 22 A CA -0.272 51.760 52.037 -0.009 0.000 0.789 22 A CB 0.700 19.698 19.000 -0.003 0.000 1.035 22 A HN 0.653 nan 8.150 nan 0.000 0.491 23 V N 4.634 124.564 119.914 0.027 0.000 2.385 23 V HA 0.130 4.236 4.120 -0.024 0.000 0.269 23 V C 0.617 176.749 176.094 0.063 0.000 1.043 23 V CA -0.650 61.702 62.300 0.086 0.000 0.906 23 V CB 0.145 32.003 31.823 0.059 0.000 0.995 23 V HN 1.090 nan 8.190 nan 0.000 0.467 24 N N 3.979 122.721 118.700 0.070 0.000 2.262 24 N HA -0.001 4.725 4.740 -0.024 0.000 0.260 24 N C 1.426 176.962 175.510 0.043 0.000 1.305 24 N CA 0.284 53.361 53.050 0.045 0.000 0.913 24 N CB 0.135 38.644 38.487 0.037 0.000 1.116 24 N HN 0.504 nan 8.380 nan 0.000 0.512 25 S N -1.427 114.292 115.700 0.031 0.000 2.496 25 S HA 0.023 4.478 4.470 -0.024 0.000 0.224 25 S C 0.962 175.580 174.600 0.030 0.000 0.996 25 S CA -0.109 58.108 58.200 0.028 0.000 0.927 25 S CB -0.293 62.919 63.200 0.019 0.000 0.774 25 S HN 0.621 nan 8.310 nan 0.000 0.524 26 R N 0.755 121.273 120.500 0.030 0.000 2.335 26 R HA 0.496 4.822 4.340 -0.024 0.000 0.223 26 R C 1.601 177.926 176.300 0.042 0.000 0.940 26 R CA 0.419 56.536 56.100 0.028 0.000 1.086 26 R CB -0.630 29.680 30.300 0.017 0.000 1.073 26 R HN 0.415 nan 8.270 nan 0.000 0.504 27 G N 0.560 109.398 108.800 0.064 0.000 2.179 27 G HA2 -0.352 3.593 3.960 -0.024 0.000 0.260 27 G HA3 -0.352 3.593 3.960 -0.024 0.000 0.260 27 G C -0.150 174.831 174.900 0.134 0.000 0.977 27 G CA 0.125 45.289 45.100 0.107 0.000 0.641 27 G HN 0.465 nan 8.290 nan 0.000 0.533 28 E N -0.311 119.926 120.200 0.063 0.000 2.390 28 E HA 0.603 4.938 4.350 -0.024 0.000 0.261 28 E C 0.126 176.787 176.600 0.102 0.000 1.076 28 E CA 0.362 56.752 56.400 -0.015 0.000 0.905 28 E CB 0.429 30.112 29.700 -0.029 0.000 0.984 28 E HN 0.852 nan 8.360 nan 0.000 0.427 29 F N -2.155 117.794 119.950 -0.003 0.000 2.770 29 F HA 0.596 5.109 4.527 -0.022 0.000 0.313 29 F C -1.178 174.582 175.800 -0.068 0.000 1.154 29 F CA -0.900 57.071 58.000 -0.049 0.000 0.923 29 F CB 1.107 40.047 39.000 -0.099 0.000 1.301 29 F HN 0.227 nan 8.300 nan 0.000 0.449 30 T N 0.190 114.868 114.554 0.208 0.000 2.883 30 T HA 0.913 5.249 4.350 -0.024 0.000 0.296 30 T C -0.448 174.242 174.700 -0.016 0.000 1.117 30 T CA -0.428 61.661 62.100 -0.019 0.000 1.006 30 T CB 1.865 70.697 68.868 -0.060 0.000 1.191 30 T HN 1.345 nan 8.240 nan 0.000 0.508 31 G N 0.159 108.868 108.800 -0.152 0.000 2.554 31 G HA2 0.648 4.594 3.960 -0.024 0.000 0.306 31 G HA3 0.648 4.594 3.960 -0.024 0.000 0.306 31 G C -1.588 173.229 174.900 -0.138 0.000 1.320 31 G CA -0.610 44.405 45.100 -0.141 0.000 0.800 31 G HN 0.764 nan 8.290 nan 0.000 0.481 32 T N -0.606 113.894 114.554 -0.090 0.000 2.900 32 T HA 0.592 4.927 4.350 -0.024 0.000 0.295 32 T C -1.905 172.815 174.700 0.034 0.000 1.044 32 T CA -0.272 61.815 62.100 -0.022 0.000 0.995 32 T CB 2.067 70.929 68.868 -0.010 0.000 1.072 32 T HN 0.494 nan 8.240 nan 0.000 0.473 33 Y N 1.465 121.761 120.300 -0.007 0.000 2.346 33 Y HA 0.505 5.044 4.550 -0.019 0.000 0.332 33 Y C -0.531 175.475 175.900 0.177 0.000 0.985 33 Y CA -0.441 57.703 58.100 0.074 0.000 1.112 33 Y CB 1.526 40.031 38.460 0.075 0.000 1.170 33 Y HN 0.653 nan 8.280 nan 0.000 0.447 34 T N 3.918 118.491 114.554 0.033 0.000 2.807 34 T HA 0.480 4.816 4.350 -0.024 0.000 0.279 34 T C -0.634 174.120 174.700 0.091 0.000 0.993 34 T CA -0.645 61.514 62.100 0.099 0.000 0.970 34 T CB 1.631 70.507 68.868 0.014 0.000 0.950 34 T HN 0.574 nan 8.240 nan 0.000 0.441 35 T N 1.381 116.029 114.554 0.156 0.000 2.906 35 T HA 0.660 4.996 4.350 -0.024 0.000 0.295 35 T C -1.040 173.674 174.700 0.022 0.000 1.061 35 T CA -0.570 61.629 62.100 0.164 0.000 1.000 35 T CB 1.141 70.220 68.868 0.352 0.000 1.103 35 T HN 0.725 nan 8.240 nan 0.000 0.486 36 A N 3.222 126.052 122.820 0.016 0.000 2.478 36 A HA 0.583 4.889 4.320 -0.024 0.000 0.327 36 A C -0.254 177.296 177.584 -0.057 0.000 1.431 36 A CA -0.409 51.614 52.037 -0.023 0.000 1.014 36 A CB -0.150 18.849 19.000 -0.002 0.000 1.143 36 A HN 0.660 nan 8.150 nan 0.000 0.532 37 V N 4.075 123.926 119.914 -0.106 0.000 2.247 37 V HA 0.581 4.686 4.120 -0.024 0.000 0.262 37 V C 0.269 176.313 176.094 -0.082 0.000 1.096 37 V CA 0.676 62.903 62.300 -0.123 0.000 0.895 37 V CB -1.140 30.551 31.823 -0.221 0.000 1.141 37 V HN 1.151 nan 8.190 nan 0.000 0.478 38 T N 1.858 116.381 114.554 -0.053 0.000 2.605 38 T HA -0.022 4.314 4.350 -0.024 0.000 0.146 38 T C 1.198 175.883 174.700 -0.024 0.000 2.571 38 T CA -0.186 61.891 62.100 -0.037 0.000 1.029 38 T CB -0.715 68.128 68.868 -0.040 0.000 2.562 38 T HN 0.640 nan 8.240 nan 0.000 0.256 39 A N 0.991 123.799 122.820 -0.020 0.000 2.084 39 A HA 0.321 4.626 4.320 -0.024 0.000 0.221 39 A C 1.199 178.776 177.584 -0.011 0.000 1.161 39 A CA 2.880 54.910 52.037 -0.013 0.000 0.653 39 A CB -1.564 17.430 19.000 -0.011 0.000 0.802 39 A HN 2.557 nan 8.150 nan 0.000 0.457 40 T N -4.037 110.508 114.554 -0.016 0.000 2.934 40 T HA 0.080 4.416 4.350 -0.024 0.000 0.463 40 T C 0.283 174.977 174.700 -0.011 0.000 0.784 40 T CA 1.014 63.107 62.100 -0.012 0.000 2.450 40 T CB -2.278 66.587 68.868 -0.005 0.000 1.706 40 T HN 2.248 nan 8.240 nan 0.000 0.641 41 S N 0.083 115.774 115.700 -0.015 0.000 4.575 41 S HA -0.118 4.338 4.470 -0.024 0.000 0.051 41 S C 0.759 175.350 174.600 -0.015 0.000 0.854 41 S CA 0.660 58.853 58.200 -0.013 0.000 1.004 41 S CB -1.269 61.925 63.200 -0.010 0.000 0.457 41 S HN 1.493 nan 8.310 nan 0.000 0.794 42 N N 2.220 120.908 118.700 -0.020 0.000 3.048 42 N HA 0.273 4.999 4.740 -0.024 0.000 0.225 42 N C 0.265 175.758 175.510 -0.028 0.000 1.103 42 N CA 0.326 53.363 53.050 -0.021 0.000 1.182 42 N CB -0.576 37.899 38.487 -0.020 0.000 1.553 42 N HN 0.518 nan 8.380 nan 0.000 0.584 43 E N 0.121 120.298 120.200 -0.038 0.000 2.129 43 E HA 0.350 4.685 4.350 -0.024 0.000 0.283 43 E C -1.001 175.557 176.600 -0.070 0.000 1.080 43 E CA -0.326 56.042 56.400 -0.053 0.000 0.867 43 E CB 0.232 29.894 29.700 -0.064 0.000 1.056 43 E HN 0.279 nan 8.360 nan 0.000 0.404 44 I N 4.297 124.832 120.570 -0.059 0.000 2.607 44 I HA 0.333 4.489 4.170 -0.024 0.000 0.305 44 I C -0.594 175.481 176.117 -0.070 0.000 0.995 44 I CA -0.340 60.927 61.300 -0.054 0.000 1.148 44 I CB 1.544 39.531 38.000 -0.022 0.000 1.323 44 I HN 0.412 nan 8.210 nan 0.000 0.461 45 K N 4.319 124.678 120.400 -0.068 0.000 2.464 45 K HA 0.502 4.808 4.320 -0.024 0.000 0.253 45 K C -1.401 175.281 176.600 0.137 0.000 0.933 45 K CA -0.788 55.494 56.287 -0.007 0.000 0.801 45 K CB 2.030 34.431 32.500 -0.166 0.000 1.271 45 K HN 0.371 nan 8.250 nan 0.000 0.430 46 E N 1.202 121.505 120.200 0.171 0.000 2.166 46 E HA 0.412 4.748 4.350 -0.024 0.000 0.275 46 E C -0.918 175.836 176.600 0.256 0.000 0.941 46 E CA -0.595 55.918 56.400 0.189 0.000 0.784 46 E CB 2.047 31.813 29.700 0.110 0.000 1.115 46 E HN 0.408 nan 8.360 nan 0.000 0.399 47 S N 2.908 118.773 115.700 0.275 0.000 2.548 47 S HA 0.508 4.964 4.470 -0.024 0.000 0.286 47 S C -2.596 172.038 174.600 0.056 0.000 1.098 47 S CA -1.409 56.906 58.200 0.191 0.000 0.930 47 S CB 1.934 65.272 63.200 0.231 0.000 1.070 47 S HN 0.307 nan 8.310 nan 0.000 0.480 48 P HA 0.344 nan 4.420 nan 0.000 0.275 48 P C -0.924 176.263 177.300 -0.189 0.000 1.228 48 P CA -0.624 62.411 63.100 -0.108 0.000 0.786 48 P CB 0.401 32.068 31.700 -0.056 0.000 0.927 49 L N 1.326 122.367 121.223 -0.304 0.000 2.354 49 L HA 0.685 5.010 4.340 -0.024 0.000 0.264 49 L C -1.283 175.276 176.870 -0.519 0.000 1.008 49 L CA -0.557 54.131 54.840 -0.253 0.000 0.819 49 L CB 2.292 44.276 42.059 -0.125 0.000 1.339 49 L HN 0.444 nan 8.230 nan 0.000 0.420 50 H N 1.139 120.177 119.070 -0.054 0.000 2.856 50 H HA 0.744 5.286 4.556 -0.022 0.000 0.355 50 H C -0.539 174.634 175.328 -0.258 0.000 1.079 50 H CA -0.257 55.691 56.048 -0.166 0.000 1.240 50 H CB 2.492 32.180 29.762 -0.123 0.000 1.701 50 H HN 1.093 nan 8.280 nan 0.000 0.527 51 G N 0.566 108.977 108.800 -0.648 0.000 2.682 51 G HA2 0.566 4.512 3.960 -0.024 0.000 0.303 51 G HA3 0.566 4.512 3.960 -0.024 0.000 0.303 51 G C -1.106 173.270 174.900 -0.874 0.000 1.341 51 G CA -0.653 44.044 45.100 -0.672 0.000 0.784 51 G HN 0.619 nan 8.290 nan 0.000 0.497 52 T N -2.016 112.309 114.554 -0.382 0.000 2.916 52 T HA 0.677 5.012 4.350 -0.024 0.000 0.305 52 T C -0.768 174.088 174.700 0.260 0.000 1.119 52 T CA -0.709 61.333 62.100 -0.097 0.000 1.008 52 T CB 2.237 71.093 68.868 -0.020 0.000 1.129 52 T HN 0.915 nan 8.240 nan 0.000 0.480 53 E N 2.138 122.555 120.200 0.361 0.000 2.214 53 E HA 0.352 4.687 4.350 -0.024 0.000 0.274 53 E C -0.547 176.167 176.600 0.188 0.000 0.977 53 E CA -1.001 55.605 56.400 0.344 0.000 0.827 53 E CB 1.119 31.004 29.700 0.309 0.000 1.130 53 E HN 0.551 nan 8.360 nan 0.000 0.394 54 N N 2.016 120.810 118.700 0.155 0.000 2.475 54 N HA -0.022 4.703 4.740 -0.024 0.000 0.267 54 N C 0.222 175.776 175.510 0.074 0.000 1.169 54 N CA 0.447 53.552 53.050 0.091 0.000 0.947 54 N CB 1.199 39.727 38.487 0.068 0.000 1.061 54 N HN 0.695 nan 8.380 nan 0.000 0.466 55 T N 0.589 115.177 114.554 0.057 0.000 3.069 55 T HA 0.200 4.536 4.350 -0.024 0.000 0.252 55 T C 1.021 175.740 174.700 0.032 0.000 1.053 55 T CA -0.391 61.736 62.100 0.044 0.000 0.964 55 T CB 0.106 68.999 68.868 0.042 0.000 1.005 55 T HN 0.321 nan 8.240 nan 0.000 0.532 56 I N 3.990 124.578 120.570 0.029 0.000 2.769 56 I HA 0.092 4.248 4.170 -0.024 0.000 0.285 56 I C 0.110 176.240 176.117 0.020 0.000 1.173 56 I CA 0.381 61.695 61.300 0.022 0.000 1.389 56 I CB -1.449 36.562 38.000 0.020 0.000 1.404 56 I HN 0.384 nan 8.210 nan 0.000 0.544 57 N N 4.879 123.590 118.700 0.018 0.000 2.815 57 N HA -0.177 4.548 4.740 -0.024 0.000 0.249 57 N C 0.152 175.673 175.510 0.018 0.000 1.114 57 N CA 0.261 53.321 53.050 0.017 0.000 0.717 57 N CB -0.937 37.560 38.487 0.016 0.000 1.074 57 N HN 0.476 nan 8.380 nan 0.000 0.555 58 K N -0.242 120.170 120.400 0.020 0.000 3.333 58 K HA -0.250 4.056 4.320 -0.024 0.000 0.267 58 K C 0.116 176.728 176.600 0.020 0.000 0.863 58 K CA 0.906 57.205 56.287 0.021 0.000 0.646 58 K CB -0.762 31.749 32.500 0.018 0.000 1.499 58 K HN 0.382 nan 8.250 nan 0.000 0.461 59 R N 0.569 121.081 120.500 0.019 0.000 2.640 59 R HA -0.015 4.311 4.340 -0.024 0.000 0.270 59 R C 1.023 177.331 176.300 0.015 0.000 1.024 59 R CA 0.367 56.476 56.100 0.016 0.000 1.085 59 R CB -0.225 30.081 30.300 0.011 0.000 0.963 59 R HN 0.407 nan 8.270 nan 0.000 0.426 60 T N 0.189 114.753 114.554 0.017 0.000 2.932 60 T HA 0.021 4.357 4.350 -0.024 0.000 0.312 60 T C 0.247 174.946 174.700 -0.001 0.000 1.071 60 T CA -0.465 61.645 62.100 0.017 0.000 1.128 60 T CB 0.432 69.317 68.868 0.028 0.000 0.984 60 T HN 0.585 nan 8.240 nan 0.000 0.549 61 Q N -0.804 118.985 119.800 -0.020 0.000 2.464 61 Q HA -0.106 4.219 4.340 -0.024 0.000 0.304 61 Q C -2.410 173.534 176.000 -0.093 0.000 1.401 61 Q CA 0.025 55.768 55.803 -0.100 0.000 0.806 61 Q CB -1.987 26.666 28.738 -0.141 0.000 1.134 61 Q HN 0.721 nan 8.270 nan 0.000 0.411 62 P HA 0.104 nan 4.420 nan 0.000 0.276 62 P C 0.296 177.623 177.300 0.045 0.000 1.252 62 P CA 0.034 63.143 63.100 0.015 0.000 0.802 62 P CB 0.781 32.515 31.700 0.057 0.000 1.035 63 T N -1.225 113.350 114.554 0.035 0.000 2.874 63 T HA 0.674 5.010 4.350 -0.024 0.000 0.281 63 T C -0.095 174.696 174.700 0.152 0.000 0.994 63 T CA -0.301 61.795 62.100 -0.006 0.000 1.015 63 T CB 0.115 68.948 68.868 -0.059 0.000 1.028 63 T HN 0.477 nan 8.240 nan 0.000 0.523 64 F N -2.253 117.738 119.950 0.068 0.000 2.741 64 F HA 0.855 5.369 4.527 -0.021 0.000 0.313 64 F C -0.495 175.405 175.800 0.167 0.000 1.153 64 F CA -1.189 56.906 58.000 0.158 0.000 0.931 64 F CB 1.158 40.298 39.000 0.235 0.000 1.335 64 F HN 0.972 nan 8.300 nan 0.000 0.460 65 G N 0.307 109.368 108.800 0.436 0.000 2.690 65 G HA2 0.750 4.696 3.960 -0.024 0.000 0.293 65 G HA3 0.750 4.696 3.960 -0.024 0.000 0.293 65 G C -2.199 172.969 174.900 0.448 0.000 1.399 65 G CA -0.830 44.418 45.100 0.247 0.000 0.890 65 G HN 1.327 nan 8.290 nan 0.000 0.485 66 F N -1.595 118.521 119.950 0.277 0.000 2.693 66 F HA 0.803 5.317 4.527 -0.021 0.000 0.309 66 F C -0.722 175.172 175.800 0.157 0.000 1.129 66 F CA -1.246 56.848 58.000 0.157 0.000 0.948 66 F CB 1.422 40.543 39.000 0.202 0.000 1.315 66 F HN 0.452 nan 8.300 nan 0.000 0.447 67 T N 2.124 116.854 114.554 0.293 0.000 2.779 67 T HA 0.618 4.953 4.350 -0.024 0.000 0.280 67 T C -0.958 173.801 174.700 0.098 0.000 0.987 67 T CA -0.639 61.539 62.100 0.131 0.000 0.966 67 T CB 1.635 70.534 68.868 0.052 0.000 0.933 67 T HN 0.584 nan 8.240 nan 0.000 0.442 68 V N 4.100 123.958 119.914 -0.092 0.000 2.370 68 V HA 0.357 4.462 4.120 -0.024 0.000 0.283 68 V C 0.418 176.064 176.094 -0.746 0.000 1.023 68 V CA -0.879 61.144 62.300 -0.461 0.000 0.857 68 V CB 1.199 32.531 31.823 -0.818 0.000 0.985 68 V HN 0.887 nan 8.190 nan 0.000 0.443 69 N N 5.090 123.481 118.700 -0.515 0.000 2.767 69 N HA 0.212 4.938 4.740 -0.024 0.000 0.238 69 N C -0.507 174.785 175.510 -0.363 0.000 1.083 69 N CA -0.701 52.131 53.050 -0.363 0.000 0.964 69 N CB 0.375 38.793 38.487 -0.114 0.000 1.252 69 N HN 0.669 nan 8.380 nan 0.000 0.512 70 W N 2.852 124.061 121.300 -0.151 0.000 2.435 70 W HA -0.036 4.609 4.660 -0.026 0.000 0.337 70 W C 1.344 177.698 176.519 -0.275 0.000 1.300 70 W CA -0.667 56.469 57.345 -0.349 0.000 1.298 70 W CB 0.444 29.486 29.460 -0.696 0.000 1.217 70 W HN 0.350 nan 8.180 nan 0.000 0.565 71 K N 2.126 122.607 120.400 0.134 0.000 2.400 71 K HA 0.066 4.371 4.320 -0.024 0.000 0.194 71 K C 0.870 177.600 176.600 0.217 0.000 1.033 71 K CA 0.531 56.927 56.287 0.182 0.000 1.021 71 K CB -0.143 32.495 32.500 0.230 0.000 0.808 71 K HN 0.539 nan 8.250 nan 0.000 0.505 72 F N -1.722 118.337 119.950 0.182 0.000 2.654 72 F HA 0.430 4.943 4.527 -0.024 0.000 0.303 72 F C 0.180 176.025 175.800 0.075 0.000 1.099 72 F CA -0.870 57.193 58.000 0.105 0.000 1.270 72 F CB -0.017 39.032 39.000 0.081 0.000 1.024 72 F HN -0.143 nan 8.300 nan 0.000 0.548 73 S N -1.028 114.556 115.700 -0.194 0.000 2.643 73 S HA 0.356 4.811 4.470 -0.024 0.000 0.270 73 S C -0.209 174.350 174.600 -0.069 0.000 1.166 73 S CA -0.796 57.324 58.200 -0.134 0.000 0.815 73 S CB 1.534 64.580 63.200 -0.257 0.000 1.139 73 S HN 0.185 nan 8.310 nan 0.000 0.472 74 E N 0.693 120.870 120.200 -0.038 0.000 2.476 74 E HA 0.232 4.568 4.350 -0.024 0.000 0.191 74 E C -0.062 176.544 176.600 0.010 0.000 1.064 74 E CA -0.053 56.341 56.400 -0.010 0.000 0.866 74 E CB 0.335 30.030 29.700 -0.009 0.000 0.952 74 E HN 0.522 nan 8.360 nan 0.000 0.492 75 S N 0.179 115.893 115.700 0.023 0.000 2.645 75 S HA 0.333 4.789 4.470 -0.024 0.000 0.266 75 S C 0.151 174.933 174.600 0.302 0.000 1.258 75 S CA -0.383 57.886 58.200 0.115 0.000 0.990 75 S CB 1.533 64.745 63.200 0.020 0.000 0.967 75 S HN -0.030 nan 8.310 nan 0.000 0.556 76 T N 1.660 116.354 114.554 0.233 0.000 2.916 76 T HA 0.559 4.895 4.350 -0.024 0.000 0.298 76 T C -0.730 174.078 174.700 0.180 0.000 1.031 76 T CA -0.569 61.596 62.100 0.109 0.000 0.993 76 T CB 1.771 70.643 68.868 0.007 0.000 1.045 76 T HN 0.500 nan 8.240 nan 0.000 0.454 77 T N 2.223 116.840 114.554 0.106 0.000 2.887 77 T HA 0.738 5.074 4.350 -0.024 0.000 0.288 77 T C -0.287 174.376 174.700 -0.061 0.000 1.021 77 T CA -0.711 61.433 62.100 0.074 0.000 1.000 77 T CB 1.412 70.401 68.868 0.202 0.000 1.034 77 T HN 0.632 nan 8.240 nan 0.000 0.467 78 V N 0.153 119.999 119.914 -0.112 0.000 2.735 78 V HA 0.866 4.972 4.120 -0.024 0.000 0.310 78 V C -1.438 174.510 176.094 -0.242 0.000 1.061 78 V CA -1.108 61.135 62.300 -0.095 0.000 0.913 78 V CB 1.438 33.229 31.823 -0.053 0.000 1.005 78 V HN 0.740 nan 8.190 nan 0.000 0.428 79 F N 1.006 120.742 119.950 -0.357 0.000 2.532 79 F HA 0.833 5.347 4.527 -0.021 0.000 0.321 79 F C 0.375 175.948 175.800 -0.378 0.000 1.089 79 F CA -0.372 57.401 58.000 -0.379 0.000 0.926 79 F CB 2.494 40.986 39.000 -0.846 0.000 1.168 79 F HN 0.765 nan 8.300 nan 0.000 0.459 80 T N 0.951 115.455 114.554 -0.084 0.000 2.916 80 T HA 0.823 5.159 4.350 -0.024 0.000 0.305 80 T C -0.436 174.057 174.700 -0.346 0.000 1.119 80 T CA -0.105 61.838 62.100 -0.262 0.000 1.008 80 T CB 1.542 70.302 68.868 -0.179 0.000 1.129 80 T HN 1.026 nan 8.240 nan 0.000 0.480 81 G N 1.846 110.180 108.800 -0.777 0.000 2.450 81 G HA2 0.515 4.460 3.960 -0.024 0.000 0.273 81 G HA3 0.515 4.460 3.960 -0.024 0.000 0.273 81 G C -1.924 172.557 174.900 -0.698 0.000 1.221 81 G CA -0.452 44.335 45.100 -0.521 0.000 0.900 81 G HN 0.772 nan 8.290 nan 0.000 0.483 82 Q N -1.212 118.452 119.800 -0.227 0.000 2.340 82 Q HA 0.468 4.793 4.340 -0.024 0.000 0.276 82 Q C -1.445 174.547 176.000 -0.013 0.000 1.048 82 Q CA -0.666 55.039 55.803 -0.164 0.000 0.832 82 Q CB 2.811 31.282 28.738 -0.446 0.000 1.373 82 Q HN 0.722 nan 8.270 nan 0.000 0.409 83 c N 4.951 123.550 118.600 -0.002 0.000 2.289 83 c HA 0.491 5.047 4.570 -0.024 0.000 0.340 83 c C -0.750 173.231 174.090 -0.183 0.000 1.152 83 c CA -0.337 55.988 56.329 -0.008 0.000 1.650 83 c CB -1.620 40.885 42.510 -0.009 0.000 2.203 83 c HN 0.586 nan 8.230 nan 0.000 0.511 84 F N 5.706 125.741 119.950 0.141 0.000 2.404 84 F HA 0.488 5.000 4.527 -0.025 0.000 0.339 84 F C 0.815 176.685 175.800 0.117 0.000 1.105 84 F CA -0.663 57.406 58.000 0.115 0.000 1.087 84 F CB 0.819 39.880 39.000 0.102 0.000 1.143 84 F HN 0.308 nan 8.300 nan 0.000 0.491 85 I N 3.377 124.106 120.570 0.264 0.000 2.256 85 I HA 0.072 4.227 4.170 -0.024 0.000 0.294 85 I C 0.061 176.289 176.117 0.186 0.000 1.127 85 I CA -0.465 60.952 61.300 0.195 0.000 1.247 85 I CB -0.210 37.866 38.000 0.128 0.000 1.460 85 I HN 0.650 nan 8.210 nan 0.000 0.511 86 D N 5.222 125.727 120.400 0.175 0.000 2.346 86 D HA 0.034 4.659 4.640 -0.024 0.000 0.249 86 D C 1.331 177.682 176.300 0.083 0.000 1.308 86 D CA -0.203 53.862 54.000 0.109 0.000 0.987 86 D CB 0.929 41.773 40.800 0.074 0.000 1.114 86 D HN 0.319 nan 8.370 nan 0.000 0.529 87 R N -0.453 120.081 120.500 0.057 0.000 2.554 87 R HA -0.207 4.119 4.340 -0.024 0.000 0.168 87 R C -0.004 176.324 176.300 0.048 0.000 0.734 87 R CA 1.857 57.984 56.100 0.046 0.000 1.017 87 R CB -0.568 29.752 30.300 0.033 0.000 0.576 87 R HN 0.638 nan 8.270 nan 0.000 0.529 88 N N -0.675 118.048 118.700 0.039 0.000 2.732 88 N HA 0.200 4.926 4.740 -0.024 0.000 0.235 88 N C -2.007 173.521 175.510 0.030 0.000 1.466 88 N CA 0.795 53.866 53.050 0.035 0.000 0.751 88 N CB 1.343 39.847 38.487 0.027 0.000 1.317 88 N HN 0.768 nan 8.380 nan 0.000 0.525 89 G N 1.931 110.752 108.800 0.036 0.000 3.129 89 G HA2 -0.209 3.736 3.960 -0.024 0.000 0.385 89 G HA3 -0.209 3.736 3.960 -0.024 0.000 0.385 89 G C -0.163 174.774 174.900 0.061 0.000 1.046 89 G CA -0.453 44.678 45.100 0.052 0.000 0.933 89 G HN 0.506 nan 8.290 nan 0.000 0.424 90 K N 0.645 121.087 120.400 0.070 0.000 2.202 90 K HA 0.274 4.580 4.320 -0.024 0.000 0.238 90 K C 1.128 177.802 176.600 0.125 0.000 1.070 90 K CA -0.122 56.212 56.287 0.077 0.000 0.859 90 K CB 0.404 32.931 32.500 0.046 0.000 1.140 90 K HN 0.643 nan 8.250 nan 0.000 0.515 91 E N -0.144 120.143 120.200 0.145 0.000 2.390 91 E HA 0.171 4.506 4.350 -0.024 0.000 0.261 91 E C -1.330 175.483 176.600 0.356 0.000 1.076 91 E CA -0.129 56.423 56.400 0.254 0.000 0.905 91 E CB 1.325 31.207 29.700 0.304 0.000 0.984 91 E HN 0.122 nan 8.360 nan 0.000 0.427 92 V N 4.165 124.313 119.914 0.391 0.000 2.817 92 V HA 0.295 4.400 4.120 -0.024 0.000 0.303 92 V C -1.663 174.645 176.094 0.357 0.000 1.151 92 V CA -0.633 61.902 62.300 0.392 0.000 0.929 92 V CB 1.272 33.273 31.823 0.298 0.000 1.030 92 V HN 0.470 nan 8.190 nan 0.000 0.427 93 L N 7.170 128.562 121.223 0.280 0.000 2.264 93 L HA 0.624 4.950 4.340 -0.024 0.000 0.289 93 L C -0.075 177.048 176.870 0.422 0.000 1.044 93 L CA -0.653 54.355 54.840 0.279 0.000 0.807 93 L CB 1.236 43.319 42.059 0.040 0.000 1.192 93 L HN 0.408 nan 8.230 nan 0.000 0.425 94 K N 3.201 123.858 120.400 0.428 0.000 2.253 94 K HA 0.444 4.750 4.320 -0.024 0.000 0.277 94 K C 0.035 176.818 176.600 0.304 0.000 1.053 94 K CA -0.278 56.217 56.287 0.346 0.000 0.892 94 K CB 1.687 34.392 32.500 0.342 0.000 1.102 94 K HN 0.722 nan 8.250 nan 0.000 0.469 95 T N -0.115 114.637 114.554 0.331 0.000 2.930 95 T HA 0.708 5.044 4.350 -0.024 0.000 0.290 95 T C 0.128 174.954 174.700 0.211 0.000 1.052 95 T CA -0.955 61.329 62.100 0.307 0.000 1.017 95 T CB 1.528 70.757 68.868 0.603 0.000 1.137 95 T HN 0.362 nan 8.240 nan 0.000 0.511 96 M N 2.091 121.755 119.600 0.106 0.000 2.535 96 M HA 0.592 5.057 4.480 -0.024 0.000 0.314 96 M C -1.206 175.081 176.300 -0.022 0.000 1.153 96 M CA -0.809 54.466 55.300 -0.042 0.000 0.924 96 M CB 2.437 34.966 32.600 -0.120 0.000 1.710 96 M HN 0.814 nan 8.290 nan 0.000 0.451 97 W N 2.070 123.255 121.300 -0.191 0.000 2.962 97 W HA 0.761 5.407 4.660 -0.023 0.000 0.341 97 W C -2.612 173.742 176.519 -0.276 0.000 1.155 97 W CA -1.010 56.086 57.345 -0.415 0.000 1.165 97 W CB 0.884 29.831 29.460 -0.854 0.000 1.435 97 W HN 0.499 nan 8.180 nan 0.000 0.546 98 L N 3.715 125.012 121.223 0.123 0.000 2.349 98 L HA 0.382 4.708 4.340 -0.024 0.000 0.278 98 L C -0.780 176.223 176.870 0.222 0.000 0.996 98 L CA -1.046 53.879 54.840 0.142 0.000 0.825 98 L CB 1.867 43.936 42.059 0.016 0.000 1.243 98 L HN 0.300 nan 8.230 nan 0.000 0.412 99 L N 4.521 125.939 121.223 0.326 0.000 2.276 99 L HA 0.498 4.823 4.340 -0.024 0.000 0.286 99 L C -0.216 176.716 176.870 0.104 0.000 1.024 99 L CA -0.330 54.618 54.840 0.179 0.000 0.826 99 L CB 1.016 43.144 42.059 0.115 0.000 1.211 99 L HN 0.488 nan 8.230 nan 0.000 0.422 100 R N 3.383 123.927 120.500 0.073 0.000 2.221 100 R HA 0.574 4.900 4.340 -0.024 0.000 0.327 100 R C -0.664 175.644 176.300 0.014 0.000 1.033 100 R CA 0.091 56.210 56.100 0.031 0.000 0.887 100 R CB 0.640 30.954 30.300 0.024 0.000 1.057 100 R HN 0.780 nan 8.270 nan 0.000 0.455 101 S N 1.759 117.447 115.700 -0.021 0.000 2.672 101 S HA 0.313 4.769 4.470 -0.024 0.000 0.276 101 S C -0.600 173.978 174.600 -0.038 0.000 1.207 101 S CA -0.647 57.530 58.200 -0.038 0.000 1.002 101 S CB 1.348 64.510 63.200 -0.063 0.000 0.998 101 S HN 0.697 nan 8.310 nan 0.000 0.542 102 S N 1.527 117.207 115.700 -0.034 0.000 2.523 102 S HA 0.477 4.932 4.470 -0.024 0.000 0.275 102 S C -0.270 174.304 174.600 -0.044 0.000 1.281 102 S CA -0.741 57.440 58.200 -0.031 0.000 1.050 102 S CB -0.321 62.867 63.200 -0.021 0.000 0.937 102 S HN 0.639 nan 8.310 nan 0.000 0.492 103 V N 3.317 123.203 119.914 -0.046 0.000 2.815 103 V HA 0.607 4.713 4.120 -0.024 0.000 0.314 103 V C 0.605 176.682 176.094 -0.029 0.000 1.064 103 V CA -0.953 61.316 62.300 -0.052 0.000 0.952 103 V CB 1.687 33.460 31.823 -0.083 0.000 1.020 103 V HN 0.833 nan 8.190 nan 0.000 0.439 104 N N 1.053 119.740 118.700 -0.022 0.000 2.376 104 N HA 0.030 4.756 4.740 -0.024 0.000 0.177 104 N C -0.069 175.440 175.510 -0.002 0.000 1.024 104 N CA 1.018 54.062 53.050 -0.009 0.000 0.893 104 N CB 0.108 38.592 38.487 -0.005 0.000 0.980 104 N HN 0.915 nan 8.380 nan 0.000 0.439 105 D N -0.075 120.325 120.400 -0.000 0.000 2.505 105 D HA 0.184 4.809 4.640 -0.024 0.000 0.249 105 D C 0.671 176.982 176.300 0.018 0.000 1.082 105 D CA -0.545 53.463 54.000 0.013 0.000 0.839 105 D CB 1.827 42.640 40.800 0.022 0.000 1.317 105 D HN -0.117 nan 8.370 nan 0.000 0.497 106 I N 2.587 123.171 120.570 0.024 0.000 2.800 106 I HA -0.069 4.086 4.170 -0.024 0.000 0.266 106 I C 1.592 177.749 176.117 0.067 0.000 1.249 106 I CA 1.128 62.449 61.300 0.034 0.000 1.458 106 I CB 0.211 38.230 38.000 0.031 0.000 1.093 106 I HN 0.528 nan 8.210 nan 0.000 0.466 107 G N -0.405 108.443 108.800 0.080 0.000 2.572 107 G HA2 -0.149 3.797 3.960 -0.024 0.000 0.216 107 G HA3 -0.149 3.797 3.960 -0.024 0.000 0.216 107 G C 1.065 176.105 174.900 0.233 0.000 1.133 107 G CA 0.409 45.591 45.100 0.137 0.000 0.791 107 G HN 0.357 nan 8.290 nan 0.000 0.538 108 D N 0.211 120.679 120.400 0.113 0.000 2.350 108 D HA 0.017 4.643 4.640 -0.024 0.000 0.213 108 D C 1.662 177.828 176.300 -0.223 0.000 1.031 108 D CA 0.113 54.093 54.000 -0.033 0.000 0.861 108 D CB 0.102 40.851 40.800 -0.084 0.000 0.926 108 D HN 0.172 nan 8.370 nan 0.000 0.520 109 D N 1.070 121.440 120.400 -0.051 0.000 2.248 109 D HA -0.219 4.407 4.640 -0.024 0.000 0.191 109 D C 1.923 178.160 176.300 -0.105 0.000 1.013 109 D CA 1.438 55.405 54.000 -0.055 0.000 0.883 109 D CB -0.128 40.695 40.800 0.038 0.000 0.915 109 D HN 0.426 nan 8.370 nan 0.000 0.448 110 W N 1.400 122.700 121.300 -0.000 0.000 2.421 110 W HA -0.102 4.544 4.660 -0.023 0.000 0.270 110 W C 1.055 177.574 176.519 -0.001 0.000 1.233 110 W CA 1.076 58.420 57.345 -0.002 0.000 1.226 110 W CB -0.769 28.689 29.460 -0.003 0.000 1.121 110 W HN 0.211 nan 8.180 nan 0.000 0.579 111 K N 0.300 120.023 120.400 -1.128 0.000 2.399 111 K HA 0.528 4.833 4.320 -0.024 0.000 0.204 111 K C 1.360 177.665 176.600 -0.493 0.000 1.023 111 K CA 0.532 56.175 56.287 -1.074 0.000 1.127 111 K CB 0.180 31.583 32.500 -1.828 0.000 0.856 111 K HN -0.061 nan 8.250 nan 0.000 0.514 112 A N 0.825 123.454 122.820 -0.319 0.000 2.308 112 A HA 0.150 4.456 4.320 -0.024 0.000 0.217 112 A C 0.119 177.645 177.584 -0.097 0.000 1.216 112 A CA 0.053 51.977 52.037 -0.188 0.000 0.864 112 A CB 0.194 19.105 19.000 -0.149 0.000 0.902 112 A HN 0.233 nan 8.150 nan 0.000 0.499 113 T N 1.380 115.889 114.554 -0.075 0.000 2.791 113 T HA 0.464 4.800 4.350 -0.024 0.000 0.288 113 T C -0.191 174.511 174.700 0.003 0.000 0.999 113 T CA -0.448 61.642 62.100 -0.018 0.000 0.952 113 T CB 1.029 69.891 68.868 -0.010 0.000 0.938 113 T HN 0.396 nan 8.240 nan 0.000 0.444 114 R N 1.441 121.979 120.500 0.064 0.000 2.536 114 R HA 0.798 5.123 4.340 -0.024 0.000 0.279 114 R C -0.567 175.758 176.300 0.042 0.000 1.001 114 R CA -0.840 55.317 56.100 0.094 0.000 1.027 114 R CB 1.569 31.999 30.300 0.218 0.000 1.096 114 R HN 0.381 nan 8.270 nan 0.000 0.502 115 V N 0.380 120.167 119.914 -0.211 0.000 3.001 115 V HA 0.934 5.039 4.120 -0.024 0.000 0.314 115 V C -0.310 175.067 176.094 -1.195 0.000 1.099 115 V CA -0.096 61.850 62.300 -0.591 0.000 0.989 115 V CB 1.975 33.584 31.823 -0.356 0.000 1.040 115 V HN 0.959 nan 8.190 nan 0.000 0.434 116 G N 3.667 111.348 108.800 -1.864 0.000 2.427 116 G HA2 0.497 4.443 3.960 -0.024 0.000 0.306 116 G HA3 0.497 4.443 3.960 -0.024 0.000 0.306 116 G C -1.532 172.591 174.900 -1.295 0.000 1.280 116 G CA -0.134 44.090 45.100 -1.459 0.000 0.837 116 G HN 1.458 nan 8.290 nan 0.000 0.482 117 I N -2.674 117.617 120.570 -0.465 0.000 3.067 117 I HA 0.889 5.044 4.170 -0.024 0.000 0.312 117 I C -0.889 175.459 176.117 0.386 0.000 1.073 117 I CA -1.263 60.003 61.300 -0.057 0.000 1.016 117 I CB 2.566 40.562 38.000 -0.007 0.000 1.227 117 I HN 0.457 nan 8.210 nan 0.000 0.456 118 N N 2.214 121.140 118.700 0.378 0.000 2.425 118 N HA 0.570 5.296 4.740 -0.024 0.000 0.289 118 N C -1.584 173.979 175.510 0.089 0.000 1.074 118 N CA -0.480 52.697 53.050 0.212 0.000 0.905 118 N CB 2.363 40.994 38.487 0.240 0.000 1.586 118 N HN 0.527 nan 8.380 nan 0.000 0.490 119 I N 2.663 123.217 120.570 -0.027 0.000 2.315 119 I HA 0.373 4.529 4.170 -0.024 0.000 0.291 119 I C -0.859 175.211 176.117 -0.079 0.000 1.006 119 I CA -0.361 60.966 61.300 0.044 0.000 1.265 119 I CB 0.509 38.557 38.000 0.080 0.000 1.387 119 I HN 0.318 nan 8.210 nan 0.000 0.475 120 F N 3.737 123.813 119.950 0.209 0.000 2.458 120 F HA 0.476 4.987 4.527 -0.026 0.000 0.336 120 F C 0.669 176.686 175.800 0.362 0.000 1.114 120 F CA -0.610 57.534 58.000 0.240 0.000 0.987 120 F CB 2.037 41.116 39.000 0.132 0.000 1.130 120 F HN 0.377 nan 8.300 nan 0.000 0.458 121 T N 0.226 115.100 114.554 0.532 0.000 2.918 121 T HA 0.522 4.857 4.350 -0.024 0.000 0.286 121 T C -0.042 174.846 174.700 0.313 0.000 1.026 121 T CA -1.248 61.112 62.100 0.433 0.000 1.031 121 T CB 1.298 70.300 68.868 0.224 0.000 1.046 121 T HN 0.463 nan 8.240 nan 0.000 0.479 122 R N 0.918 121.405 120.500 -0.023 0.000 2.583 122 R HA 0.108 4.434 4.340 -0.024 0.000 0.274 122 R C -0.170 176.020 176.300 -0.182 0.000 0.998 122 R CA -0.667 55.192 56.100 -0.401 0.000 1.081 122 R CB 0.072 30.111 30.300 -0.435 0.000 0.940 122 R HN 0.448 nan 8.270 nan 0.000 0.413 123 L N 3.697 124.793 121.223 -0.213 0.000 2.380 123 L HA 0.172 4.497 4.340 -0.024 0.000 0.273 123 L C 0.362 177.169 176.870 -0.105 0.000 1.138 123 L CA 0.679 55.457 54.840 -0.105 0.000 0.832 123 L CB 0.542 42.542 42.059 -0.098 0.000 1.124 123 L HN 0.546 nan 8.230 nan 0.000 0.454 124 R N 0.000 120.463 120.500 -0.062 0.000 2.786 124 R HA 0.000 4.326 4.340 -0.024 0.000 0.208 124 R CA 0.000 56.067 56.100 -0.055 0.000 0.921 124 R CB 0.000 30.275 30.300 -0.041 0.000 0.687 124 R HN 0.000 nan 8.270 nan 0.000 0.535