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 1ave_1_B DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN DLGSNMTIGA VNSRGEFTGT YTTAVTATSN EIKESPLHGT DATA SEQUENCE ENTINKRTQP TFGFTVNWKF SESTTVFTGQ cFIDRNGKEV LKTMWLLRSS DATA SEQUENCE VNDIGDDWKA TRVGINIFTR LRT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.632 176.600 0.053 0.000 0.988 3 K CA 0.000 56.313 56.287 0.044 0.000 0.838 3 K CB 0.000 32.532 32.500 0.053 0.000 1.064 4 c N 5.356 123.996 118.600 0.067 0.000 2.566 4 c HA 0.725 5.294 4.570 -0.001 0.000 0.393 4 c C 0.661 174.789 174.090 0.063 0.000 1.309 4 c CA -0.095 56.286 56.329 0.087 0.000 1.801 4 c CB -1.160 41.431 42.510 0.136 0.000 2.493 4 c HN 0.432 nan 8.230 nan 0.000 0.575 5 S N 5.599 121.351 115.700 0.087 0.000 2.536 5 S HA 0.602 5.071 4.470 -0.001 0.000 0.298 5 S C 0.493 175.140 174.600 0.078 0.000 1.083 5 S CA -0.888 57.338 58.200 0.042 0.000 0.995 5 S CB 1.366 64.581 63.200 0.024 0.000 1.058 5 S HN 0.637 nan 8.310 nan 0.000 0.488 6 L N 1.556 122.711 121.223 -0.112 0.000 2.109 6 L HA 0.093 4.433 4.340 -0.001 0.000 0.207 6 L C 1.354 178.222 176.870 -0.003 0.000 1.086 6 L CA 1.286 55.960 54.840 -0.276 0.000 0.760 6 L CB -1.986 39.581 42.059 -0.819 0.000 0.910 6 L HN 0.811 nan 8.230 nan 0.000 0.437 7 T N 1.053 115.573 114.554 -0.056 0.000 2.800 7 T HA 0.384 4.734 4.350 -0.001 0.000 0.283 7 T C 0.680 175.361 174.700 -0.032 0.000 0.999 7 T CA 0.942 63.015 62.100 -0.046 0.000 1.176 7 T CB -0.006 68.828 68.868 -0.057 0.000 0.973 7 T HN 0.655 nan 8.240 nan 0.000 0.519 8 G N 2.882 111.636 108.800 -0.076 0.000 2.325 8 G HA2 0.132 4.091 3.960 -0.001 0.000 0.285 8 G HA3 0.132 4.091 3.960 -0.001 0.000 0.285 8 G C -1.595 173.148 174.900 -0.261 0.000 1.303 8 G CA -1.027 43.931 45.100 -0.236 0.000 0.970 8 G HN 0.578 nan 8.290 nan 0.000 0.490 9 K N -0.401 119.762 120.400 -0.395 0.000 2.156 9 K HA 0.579 4.898 4.320 -0.001 0.000 0.271 9 K C -1.342 174.954 176.600 -0.507 0.000 0.995 9 K CA -0.265 55.848 56.287 -0.290 0.000 0.890 9 K CB 1.643 34.020 32.500 -0.204 0.000 1.073 9 K HN 0.451 nan 8.250 nan 0.000 0.454 10 W N 0.016 121.277 121.300 -0.065 0.000 3.127 10 W HA 0.306 4.966 4.660 -0.001 0.000 0.330 10 W C -0.060 176.514 176.519 0.092 0.000 1.187 10 W CA -0.585 56.784 57.345 0.040 0.000 1.198 10 W CB 1.881 31.393 29.460 0.086 0.000 1.408 10 W HN 0.315 nan 8.180 nan 0.000 0.529 11 T N 2.736 117.506 114.554 0.360 0.000 2.907 11 T HA 0.497 4.847 4.350 -0.001 0.000 0.292 11 T C -0.836 173.923 174.700 0.099 0.000 1.043 11 T CA -0.661 61.544 62.100 0.176 0.000 1.003 11 T CB 0.732 69.634 68.868 0.058 0.000 1.084 11 T HN 0.514 nan 8.240 nan 0.000 0.483 12 N N 1.860 120.463 118.700 -0.162 0.000 2.312 12 N HA 0.216 4.955 4.740 -0.001 0.000 0.296 12 N C 0.494 175.900 175.510 -0.173 0.000 1.193 12 N CA -0.662 52.142 53.050 -0.409 0.000 0.773 12 N CB 1.375 39.265 38.487 -0.995 0.000 1.435 12 N HN 0.803 nan 8.380 nan 0.000 0.484 13 D N 0.321 120.651 120.400 -0.116 0.000 2.435 13 D HA -0.170 4.469 4.640 -0.001 0.000 0.224 13 D C 0.578 176.875 176.300 -0.006 0.000 0.987 13 D CA 0.640 54.623 54.000 -0.029 0.000 0.989 13 D CB 0.021 40.824 40.800 0.006 0.000 0.861 13 D HN 0.498 nan 8.370 nan 0.000 0.512 14 L N -1.365 119.848 121.223 -0.016 0.000 3.259 14 L HA 0.281 4.621 4.340 -0.001 0.000 0.292 14 L C 1.484 178.359 176.870 0.008 0.000 1.219 14 L CA 0.202 55.052 54.840 0.017 0.000 1.035 14 L CB 0.948 43.037 42.059 0.051 0.000 1.424 14 L HN 0.187 nan 8.230 nan 0.000 0.603 15 G N -0.058 108.735 108.800 -0.012 0.000 2.159 15 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.256 15 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.256 15 G C 0.214 175.103 174.900 -0.018 0.000 0.977 15 G CA 0.413 45.506 45.100 -0.013 0.000 0.652 15 G HN 0.335 nan 8.290 nan 0.000 0.531 16 S N 0.924 116.615 115.700 -0.016 0.000 2.586 16 S HA 0.610 5.079 4.470 -0.001 0.000 0.274 16 S C 0.123 174.662 174.600 -0.102 0.000 1.281 16 S CA -0.644 57.535 58.200 -0.035 0.000 1.035 16 S CB 1.290 64.534 63.200 0.072 0.000 0.962 16 S HN 0.500 nan 8.310 nan 0.000 0.512 17 N N 1.972 120.565 118.700 -0.177 0.000 2.319 17 N HA 0.646 5.386 4.740 -0.001 0.000 0.305 17 N C -0.654 174.661 175.510 -0.325 0.000 1.103 17 N CA -0.632 52.334 53.050 -0.140 0.000 0.815 17 N CB 2.004 40.444 38.487 -0.079 0.000 1.288 17 N HN 0.729 nan 8.380 nan 0.000 0.493 18 M N -1.095 118.402 119.600 -0.171 0.000 2.664 18 M HA 0.581 5.060 4.480 -0.001 0.000 0.279 18 M C -1.300 174.955 176.300 -0.076 0.000 1.275 18 M CA -0.704 54.459 55.300 -0.230 0.000 0.829 18 M CB 2.543 34.961 32.600 -0.303 0.000 1.727 18 M HN 0.424 nan 8.290 nan 0.000 0.459 19 T N 0.427 114.919 114.554 -0.104 0.000 2.928 19 T HA 0.699 5.048 4.350 -0.001 0.000 0.296 19 T C -0.660 173.963 174.700 -0.129 0.000 1.000 19 T CA -0.736 61.317 62.100 -0.079 0.000 0.989 19 T CB 0.969 69.790 68.868 -0.079 0.000 1.005 19 T HN 0.723 nan 8.240 nan 0.000 0.442 20 I N 1.661 122.157 120.570 -0.124 0.000 3.076 20 I HA 0.842 5.012 4.170 -0.001 0.000 0.313 20 I C 1.067 177.110 176.117 -0.124 0.000 1.053 20 I CA -1.144 60.037 61.300 -0.197 0.000 1.048 20 I CB 1.545 39.319 38.000 -0.377 0.000 1.264 20 I HN 0.913 nan 8.210 nan 0.000 0.498 21 G N 0.716 109.454 108.800 -0.103 0.000 3.686 21 G HA2 0.381 4.340 3.960 -0.001 0.000 0.132 21 G HA3 0.381 4.340 3.960 -0.001 0.000 0.132 21 G C 0.163 175.051 174.900 -0.019 0.000 1.319 21 G CA 0.449 45.514 45.100 -0.058 0.000 1.060 21 G HN 0.809 nan 8.290 nan 0.000 0.487 22 A N -0.495 122.338 122.820 0.023 0.000 2.567 22 A HA 0.494 4.813 4.320 -0.001 0.000 0.236 22 A C -0.040 177.611 177.584 0.111 0.000 1.088 22 A CA 1.076 53.148 52.037 0.059 0.000 0.776 22 A CB 0.390 19.434 19.000 0.074 0.000 1.033 22 A HN 1.316 nan 8.150 nan 0.000 0.513 23 V N 3.100 123.071 119.914 0.096 0.000 3.999 23 V HA 0.021 4.140 4.120 -0.001 0.000 0.256 23 V C -0.044 176.095 176.094 0.074 0.000 0.895 23 V CA -0.625 61.751 62.300 0.126 0.000 1.233 23 V CB -0.125 31.772 31.823 0.123 0.000 0.783 23 V HN 1.086 nan 8.190 nan 0.000 0.493 24 N N 1.169 119.905 118.700 0.061 0.000 2.148 24 N HA -0.006 4.733 4.740 -0.001 0.000 0.212 24 N C 1.171 176.704 175.510 0.038 0.000 1.340 24 N CA 0.557 53.629 53.050 0.037 0.000 0.882 24 N CB 0.293 38.795 38.487 0.024 0.000 1.085 24 N HN 0.577 nan 8.380 nan 0.000 0.437 25 S N -0.234 115.481 115.700 0.026 0.000 2.561 25 S HA 0.009 4.478 4.470 -0.001 0.000 0.225 25 S C 1.450 176.064 174.600 0.023 0.000 0.977 25 S CA 0.493 58.708 58.200 0.024 0.000 0.926 25 S CB -0.008 63.202 63.200 0.017 0.000 0.769 25 S HN 0.389 nan 8.310 nan 0.000 0.533 26 R N 0.725 121.237 120.500 0.020 0.000 2.057 26 R HA 0.156 4.495 4.340 -0.001 0.000 0.224 26 R C 1.773 178.085 176.300 0.020 0.000 1.136 26 R CA 1.017 57.125 56.100 0.012 0.000 0.968 26 R CB -0.177 30.123 30.300 -0.001 0.000 0.863 26 R HN 0.507 nan 8.270 nan 0.000 0.433 27 G N 0.462 109.281 108.800 0.033 0.000 2.273 27 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.162 27 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.162 27 G C -0.379 174.529 174.900 0.014 0.000 1.006 27 G CA -0.523 44.617 45.100 0.066 0.000 0.704 27 G HN 0.246 nan 8.290 nan 0.000 0.487 28 E N 0.014 120.183 120.200 -0.051 0.000 2.373 28 E HA 0.598 4.947 4.350 -0.001 0.000 0.267 28 E C -0.105 176.443 176.600 -0.087 0.000 1.032 28 E CA -0.005 56.288 56.400 -0.179 0.000 0.889 28 E CB 0.410 30.056 29.700 -0.090 0.000 0.984 28 E HN 0.551 nan 8.360 nan 0.000 0.425 29 F N -1.077 118.863 119.950 -0.017 0.000 2.678 29 F HA 0.563 5.089 4.527 -0.001 0.000 0.308 29 F C -0.825 174.900 175.800 -0.126 0.000 1.118 29 F CA -1.113 56.846 58.000 -0.070 0.000 0.959 29 F CB 0.812 39.754 39.000 -0.096 0.000 1.305 29 F HN 0.264 nan 8.300 nan 0.000 0.443 30 T N -0.928 113.660 114.554 0.057 0.000 2.926 30 T HA 1.016 5.365 4.350 -0.001 0.000 0.289 30 T C -0.277 174.359 174.700 -0.107 0.000 1.054 30 T CA -0.565 61.423 62.100 -0.186 0.000 1.015 30 T CB 1.802 70.526 68.868 -0.239 0.000 1.167 30 T HN 1.674 nan 8.240 nan 0.000 0.526 31 G N 0.112 108.794 108.800 -0.197 0.000 2.430 31 G HA2 0.601 4.560 3.960 -0.001 0.000 0.300 31 G HA3 0.601 4.560 3.960 -0.001 0.000 0.300 31 G C -1.088 173.730 174.900 -0.136 0.000 1.330 31 G CA -0.321 44.688 45.100 -0.151 0.000 0.813 31 G HN 1.130 nan 8.290 nan 0.000 0.487 32 T N -2.562 111.936 114.554 -0.094 0.000 2.908 32 T HA 0.712 5.062 4.350 -0.001 0.000 0.290 32 T C -1.550 173.153 174.700 0.006 0.000 1.034 32 T CA -0.717 61.365 62.100 -0.030 0.000 1.010 32 T CB 2.443 71.306 68.868 -0.008 0.000 1.068 32 T HN 0.931 nan 8.240 nan 0.000 0.481 33 Y N 0.780 121.042 120.300 -0.063 0.000 2.386 33 Y HA 0.517 5.066 4.550 -0.001 0.000 0.334 33 Y C -0.823 175.158 175.900 0.134 0.000 1.002 33 Y CA -0.588 57.515 58.100 0.004 0.000 1.068 33 Y CB 2.122 40.554 38.460 -0.046 0.000 1.203 33 Y HN 0.910 nan 8.280 nan 0.000 0.443 34 T N 3.723 118.273 114.554 -0.008 0.000 2.893 34 T HA 0.202 4.552 4.350 -0.001 0.000 0.324 34 T C -0.179 174.562 174.700 0.068 0.000 1.082 34 T CA -0.630 61.529 62.100 0.099 0.000 0.983 34 T CB 0.871 69.743 68.868 0.007 0.000 1.005 34 T HN 0.659 nan 8.240 nan 0.000 0.475 35 T N 1.557 116.330 114.554 0.365 0.000 2.889 35 T HA 0.526 4.875 4.350 -0.001 0.000 0.291 35 T C 1.366 176.123 174.700 0.096 0.000 0.995 35 T CA -0.255 62.056 62.100 0.352 0.000 1.092 35 T CB 0.693 69.795 68.868 0.390 0.000 0.954 35 T HN 0.609 nan 8.240 nan 0.000 0.506 36 A N 4.255 127.118 122.820 0.071 0.000 2.021 36 A HA 0.365 4.684 4.320 -0.001 0.000 0.216 36 A C 1.032 178.610 177.584 -0.011 0.000 1.163 36 A CA 1.032 53.074 52.037 0.009 0.000 0.676 36 A CB -0.352 18.658 19.000 0.016 0.000 0.818 36 A HN 0.979 nan 8.150 nan 0.000 0.453 37 V N -2.940 116.978 119.914 0.007 0.000 3.096 37 V HA 0.896 5.015 4.120 -0.001 0.000 0.319 37 V C -0.474 175.587 176.094 -0.055 0.000 1.103 37 V CA 0.044 62.334 62.300 -0.018 0.000 1.016 37 V CB 1.367 33.193 31.823 0.006 0.000 1.090 37 V HN 0.580 nan 8.190 nan 0.000 0.449 38 T N -1.545 112.984 114.554 -0.042 0.000 2.886 38 T HA 0.749 5.098 4.350 -0.001 0.000 0.330 38 T C 0.076 174.759 174.700 -0.030 0.000 1.488 38 T CA -0.041 62.039 62.100 -0.032 0.000 1.054 38 T CB 1.358 70.296 68.868 0.117 0.000 1.348 38 T HN 1.488 nan 8.240 nan 0.000 0.489 39 A N 0.529 123.311 122.820 -0.064 0.000 2.220 39 A HA 0.513 4.832 4.320 -0.001 0.000 0.211 39 A C 1.206 178.767 177.584 -0.038 0.000 1.176 39 A CA 0.793 52.801 52.037 -0.049 0.000 0.834 39 A CB -0.232 18.730 19.000 -0.062 0.000 0.868 39 A HN 1.029 nan 8.150 nan 0.000 0.488 40 T N -0.985 113.551 114.554 -0.030 0.000 2.943 40 T HA 0.415 4.764 4.350 -0.001 0.000 0.284 40 T C 0.176 174.906 174.700 0.051 0.000 1.015 40 T CA -0.054 62.042 62.100 -0.007 0.000 1.042 40 T CB 1.146 69.977 68.868 -0.062 0.000 1.055 40 T HN 0.017 nan 8.240 nan 0.000 0.500 41 S N 3.434 119.160 115.700 0.043 0.000 2.519 41 S HA 0.330 4.799 4.470 -0.001 0.000 0.245 41 S C -0.510 174.129 174.600 0.066 0.000 1.152 41 S CA -0.742 57.485 58.200 0.044 0.000 1.175 41 S CB -0.711 62.503 63.200 0.024 0.000 0.829 41 S HN 0.688 nan 8.310 nan 0.000 0.472 42 N N 2.606 121.381 118.700 0.126 0.000 2.346 42 N HA 0.178 4.917 4.740 -0.001 0.000 0.289 42 N C -0.703 174.890 175.510 0.139 0.000 1.027 42 N CA -0.799 52.339 53.050 0.146 0.000 0.864 42 N CB 1.070 39.661 38.487 0.174 0.000 1.370 42 N HN 0.389 nan 8.380 nan 0.000 0.481 43 E N 2.295 122.518 120.200 0.038 0.000 2.900 43 E HA -0.139 4.211 4.350 -0.001 0.000 0.259 43 E C -0.536 175.944 176.600 -0.200 0.000 0.918 43 E CA 0.173 56.537 56.400 -0.061 0.000 0.960 43 E CB 0.254 29.933 29.700 -0.035 0.000 0.908 43 E HN 0.363 nan 8.360 nan 0.000 0.511 44 I N 3.554 123.849 120.570 -0.459 0.000 2.692 44 I HA 0.051 4.221 4.170 -0.001 0.000 0.284 44 I C 0.778 176.638 176.117 -0.429 0.000 1.159 44 I CA 0.726 61.467 61.300 -0.933 0.000 1.423 44 I CB 0.504 38.067 38.000 -0.729 0.000 1.380 44 I HN 0.488 nan 8.210 nan 0.000 0.580 45 K N 4.581 124.782 120.400 -0.332 0.000 2.468 45 K HA 0.292 4.611 4.320 -0.001 0.000 0.252 45 K C -0.786 175.887 176.600 0.121 0.000 0.932 45 K CA -0.891 55.388 56.287 -0.015 0.000 0.794 45 K CB 1.684 34.246 32.500 0.104 0.000 1.241 45 K HN 0.536 nan 8.250 nan 0.000 0.428 46 E N 1.299 121.563 120.200 0.105 0.000 2.760 46 E HA -0.073 4.276 4.350 -0.001 0.000 0.268 46 E C -0.745 175.984 176.600 0.215 0.000 0.935 46 E CA 0.879 57.369 56.400 0.151 0.000 0.960 46 E CB 0.439 30.190 29.700 0.084 0.000 0.931 46 E HN 0.446 nan 8.360 nan 0.000 0.483 47 S N 4.254 120.104 115.700 0.250 0.000 2.599 47 S HA 0.653 5.122 4.470 -0.001 0.000 0.294 47 S C -2.614 172.016 174.600 0.050 0.000 1.094 47 S CA -1.600 56.704 58.200 0.174 0.000 0.931 47 S CB 2.135 65.490 63.200 0.259 0.000 1.093 47 S HN 0.330 nan 8.310 nan 0.000 0.488 48 P HA 0.681 nan 4.420 nan 0.000 0.290 48 P C -1.458 175.808 177.300 -0.056 0.000 1.283 48 P CA -0.788 62.300 63.100 -0.019 0.000 0.869 48 P CB 0.952 32.683 31.700 0.052 0.000 1.100 49 L N -0.337 120.792 121.223 -0.156 0.000 2.371 49 L HA 0.689 5.028 4.340 -0.001 0.000 0.262 49 L C -0.955 175.686 176.870 -0.382 0.000 1.006 49 L CA -0.407 54.362 54.840 -0.119 0.000 0.818 49 L CB 1.902 43.864 42.059 -0.162 0.000 1.354 49 L HN 0.328 nan 8.230 nan 0.000 0.415 50 H N 1.237 120.320 119.070 0.022 0.000 2.609 50 H HA 0.800 5.356 4.556 -0.001 0.000 0.344 50 H C -0.559 174.749 175.328 -0.034 0.000 1.040 50 H CA -0.392 55.643 56.048 -0.022 0.000 1.216 50 H CB 2.140 31.875 29.762 -0.045 0.000 1.529 50 H HN 1.093 nan 8.280 nan 0.000 0.519 51 G N 1.020 109.630 108.800 -0.316 0.000 2.766 51 G HA2 0.566 4.526 3.960 -0.001 0.000 0.288 51 G HA3 0.566 4.526 3.960 -0.001 0.000 0.288 51 G C -1.166 172.864 174.900 -1.451 0.000 1.408 51 G CA -0.554 44.093 45.100 -0.755 0.000 0.852 51 G HN 0.458 nan 8.290 nan 0.000 0.487 52 T N -0.223 113.743 114.554 -0.979 0.000 2.894 52 T HA 0.572 4.921 4.350 -0.001 0.000 0.309 52 T C -1.332 173.452 174.700 0.140 0.000 1.208 52 T CA -0.648 61.194 62.100 -0.431 0.000 1.016 52 T CB 2.549 71.318 68.868 -0.164 0.000 1.192 52 T HN 0.497 nan 8.240 nan 0.000 0.491 53 E N 1.640 121.974 120.200 0.223 0.000 2.222 53 E HA 0.292 4.642 4.350 -0.001 0.000 0.267 53 E C -0.928 175.759 176.600 0.144 0.000 0.884 53 E CA -0.718 55.854 56.400 0.286 0.000 0.764 53 E CB 1.281 31.160 29.700 0.298 0.000 1.169 53 E HN 0.477 nan 8.360 nan 0.000 0.413 54 N N 1.632 120.408 118.700 0.127 0.000 2.488 54 N HA 0.089 4.828 4.740 -0.001 0.000 0.274 54 N C -0.194 175.351 175.510 0.059 0.000 1.111 54 N CA 0.319 53.411 53.050 0.071 0.000 0.974 54 N CB 1.070 39.586 38.487 0.048 0.000 1.089 54 N HN 0.470 nan 8.380 nan 0.000 0.465 55 T N 0.241 114.821 114.554 0.043 0.000 3.200 55 T HA 0.267 4.616 4.350 -0.001 0.000 0.284 55 T C 0.564 175.280 174.700 0.026 0.000 1.009 55 T CA -0.385 61.737 62.100 0.036 0.000 0.907 55 T CB 0.174 69.064 68.868 0.036 0.000 1.120 55 T HN 0.267 nan 8.240 nan 0.000 0.534 56 I N 3.461 124.044 120.570 0.022 0.000 2.363 56 I HA 0.275 4.444 4.170 -0.001 0.000 0.292 56 I C 0.660 176.786 176.117 0.015 0.000 1.075 56 I CA -0.248 61.062 61.300 0.016 0.000 1.333 56 I CB -1.355 36.652 38.000 0.012 0.000 1.415 56 I HN 0.512 nan 8.210 nan 0.000 0.502 57 N N 5.194 123.903 118.700 0.015 0.000 2.771 57 N HA -0.152 4.587 4.740 -0.001 0.000 0.249 57 N C -0.408 175.113 175.510 0.017 0.000 1.069 57 N CA 0.023 53.082 53.050 0.015 0.000 0.688 57 N CB -0.400 38.094 38.487 0.013 0.000 0.928 57 N HN 0.560 nan 8.380 nan 0.000 0.551 58 K N 1.308 121.720 120.400 0.019 0.000 2.189 58 K HA -0.209 4.110 4.320 -0.001 0.000 0.242 58 K C 0.414 177.027 176.600 0.022 0.000 1.381 58 K CA 0.873 57.174 56.287 0.022 0.000 1.357 58 K CB -0.405 32.109 32.500 0.022 0.000 0.735 58 K HN 0.295 nan 8.250 nan 0.000 0.517 59 R N 1.234 121.747 120.500 0.021 0.000 2.500 59 R HA 0.066 4.406 4.340 -0.001 0.000 0.275 59 R C 1.138 177.453 176.300 0.024 0.000 1.051 59 R CA -0.504 55.609 56.100 0.021 0.000 1.088 59 R CB 0.273 30.581 30.300 0.014 0.000 1.063 59 R HN 0.213 nan 8.270 nan 0.000 0.511 60 T N 1.300 115.873 114.554 0.031 0.000 3.051 60 T HA -0.089 4.260 4.350 -0.001 0.000 0.269 60 T C 0.279 175.004 174.700 0.041 0.000 1.127 60 T CA 1.375 63.500 62.100 0.040 0.000 1.107 60 T CB 0.065 68.963 68.868 0.050 0.000 0.898 60 T HN 0.438 nan 8.240 nan 0.000 0.517 61 Q N 1.488 121.298 119.800 0.016 0.000 3.300 61 Q HA 0.250 4.590 4.340 -0.001 0.000 0.271 61 Q C -2.785 173.171 176.000 -0.074 0.000 0.926 61 Q CA -1.749 54.032 55.803 -0.038 0.000 0.788 61 Q CB 1.719 30.416 28.738 -0.068 0.000 1.385 61 Q HN 0.270 nan 8.270 nan 0.000 0.424 62 P HA 0.021 nan 4.420 nan 0.000 0.274 62 P C 0.150 177.471 177.300 0.034 0.000 1.246 62 P CA 0.076 63.184 63.100 0.014 0.000 0.795 62 P CB 0.904 32.642 31.700 0.063 0.000 1.006 63 T N -1.423 113.147 114.554 0.025 0.000 2.881 63 T HA 0.734 5.083 4.350 -0.001 0.000 0.278 63 T C -0.037 174.767 174.700 0.172 0.000 0.982 63 T CA -0.343 61.752 62.100 -0.009 0.000 0.989 63 T CB 0.383 69.188 68.868 -0.105 0.000 1.058 63 T HN 0.507 nan 8.240 nan 0.000 0.529 64 F N -2.632 117.325 119.950 0.012 0.000 3.090 64 F HA 0.875 5.401 4.527 -0.001 0.000 0.324 64 F C -0.487 175.365 175.800 0.086 0.000 1.189 64 F CA -1.041 57.017 58.000 0.096 0.000 0.907 64 F CB 1.098 40.197 39.000 0.165 0.000 1.445 64 F HN 1.016 nan 8.300 nan 0.000 0.500 65 G N 0.189 109.263 108.800 0.456 0.000 2.633 65 G HA2 0.582 4.541 3.960 -0.001 0.000 0.299 65 G HA3 0.582 4.541 3.960 -0.001 0.000 0.299 65 G C -2.254 172.865 174.900 0.365 0.000 1.501 65 G CA -0.595 44.640 45.100 0.225 0.000 0.887 65 G HN 1.326 nan 8.290 nan 0.000 0.561 66 F N -0.886 119.243 119.950 0.298 0.000 2.626 66 F HA 0.898 5.425 4.527 -0.001 0.000 0.311 66 F C -0.516 175.382 175.800 0.164 0.000 1.088 66 F CA -1.368 56.757 58.000 0.208 0.000 0.949 66 F CB 1.729 40.892 39.000 0.272 0.000 1.322 66 F HN 0.408 nan 8.300 nan 0.000 0.461 67 T N 2.096 116.867 114.554 0.360 0.000 2.792 67 T HA 0.587 4.936 4.350 -0.001 0.000 0.280 67 T C -0.995 173.805 174.700 0.168 0.000 0.990 67 T CA -0.610 61.608 62.100 0.198 0.000 0.960 67 T CB 1.565 70.494 68.868 0.103 0.000 0.939 67 T HN 0.579 nan 8.240 nan 0.000 0.439 68 V N 4.440 124.347 119.914 -0.012 0.000 2.333 68 V HA 0.346 4.466 4.120 -0.001 0.000 0.274 68 V C 0.470 176.227 176.094 -0.561 0.000 1.028 68 V CA -0.992 61.076 62.300 -0.387 0.000 0.851 68 V CB 0.981 32.310 31.823 -0.824 0.000 1.000 68 V HN 0.775 nan 8.190 nan 0.000 0.456 69 N N 5.209 123.703 118.700 -0.343 0.000 2.719 69 N HA 0.125 4.864 4.740 -0.001 0.000 0.243 69 N C -0.268 175.124 175.510 -0.198 0.000 1.104 69 N CA -0.464 52.456 53.050 -0.216 0.000 0.981 69 N CB 0.324 38.776 38.487 -0.059 0.000 1.290 69 N HN 0.651 nan 8.380 nan 0.000 0.513 70 W N 2.889 124.204 121.300 0.025 0.000 2.435 70 W HA -0.080 4.579 4.660 -0.001 0.000 0.337 70 W C 1.565 178.096 176.519 0.019 0.000 1.300 70 W CA -0.528 56.816 57.345 -0.003 0.000 1.298 70 W CB 0.565 29.862 29.460 -0.271 0.000 1.217 70 W HN 0.320 nan 8.180 nan 0.000 0.565 71 K N 2.359 123.023 120.400 0.441 0.000 2.262 71 K HA 0.012 4.331 4.320 -0.001 0.000 0.200 71 K C 1.291 178.087 176.600 0.326 0.000 1.049 71 K CA 0.736 57.212 56.287 0.316 0.000 0.979 71 K CB -0.245 32.417 32.500 0.271 0.000 0.773 71 K HN 0.506 nan 8.250 nan 0.000 0.474 72 F N -1.665 118.397 119.950 0.187 0.000 2.727 72 F HA 0.448 4.975 4.527 -0.001 0.000 0.302 72 F C 0.399 176.247 175.800 0.080 0.000 1.097 72 F CA -0.826 57.238 58.000 0.107 0.000 1.330 72 F CB -0.338 38.706 39.000 0.074 0.000 1.084 72 F HN -0.198 nan 8.300 nan 0.000 0.578 73 S N -0.097 115.420 115.700 -0.304 0.000 2.685 73 S HA 0.411 4.880 4.470 -0.001 0.000 0.282 73 S C -0.068 174.460 174.600 -0.120 0.000 1.159 73 S CA -0.641 57.369 58.200 -0.317 0.000 0.833 73 S CB 1.327 64.142 63.200 -0.642 0.000 1.151 73 S HN 0.318 nan 8.310 nan 0.000 0.485 74 E N 0.921 121.065 120.200 -0.094 0.000 2.419 74 E HA 0.237 4.586 4.350 -0.001 0.000 0.190 74 E C 0.103 176.689 176.600 -0.023 0.000 1.040 74 E CA -0.278 56.098 56.400 -0.039 0.000 0.900 74 E CB 0.324 30.007 29.700 -0.028 0.000 1.054 74 E HN 0.444 nan 8.360 nan 0.000 0.462 75 S N -0.191 115.495 115.700 -0.022 0.000 2.747 75 S HA 0.643 5.112 4.470 -0.001 0.000 0.300 75 S C 0.063 174.765 174.600 0.171 0.000 1.121 75 S CA -0.821 57.403 58.200 0.040 0.000 0.995 75 S CB 1.793 64.991 63.200 -0.003 0.000 1.113 75 S HN -0.058 nan 8.310 nan 0.000 0.547 76 T N 1.207 115.858 114.554 0.162 0.000 2.900 76 T HA 0.687 5.036 4.350 -0.001 0.000 0.295 76 T C -1.018 173.791 174.700 0.182 0.000 1.044 76 T CA -0.539 61.652 62.100 0.151 0.000 0.995 76 T CB 1.837 70.734 68.868 0.048 0.000 1.072 76 T HN 0.676 nan 8.240 nan 0.000 0.473 77 T N 2.020 116.666 114.554 0.155 0.000 2.876 77 T HA 0.707 5.056 4.350 -0.001 0.000 0.289 77 T C -0.453 174.296 174.700 0.082 0.000 1.014 77 T CA -0.721 61.472 62.100 0.156 0.000 0.986 77 T CB 1.361 70.417 68.868 0.313 0.000 1.021 77 T HN 0.588 nan 8.240 nan 0.000 0.458 78 V N 0.546 120.484 119.914 0.039 0.000 2.735 78 V HA 0.846 4.965 4.120 -0.001 0.000 0.310 78 V C -1.323 174.737 176.094 -0.056 0.000 1.061 78 V CA -1.118 61.196 62.300 0.023 0.000 0.913 78 V CB 1.384 33.210 31.823 0.005 0.000 1.005 78 V HN 0.752 nan 8.190 nan 0.000 0.428 79 F N 0.733 120.499 119.950 -0.308 0.000 2.577 79 F HA 0.898 5.425 4.527 -0.001 0.000 0.318 79 F C 0.436 175.997 175.800 -0.399 0.000 1.065 79 F CA -0.271 57.509 58.000 -0.366 0.000 0.929 79 F CB 2.821 41.331 39.000 -0.818 0.000 1.237 79 F HN 0.720 nan 8.300 nan 0.000 0.468 80 T N -0.102 114.379 114.554 -0.121 0.000 2.889 80 T HA 0.848 5.197 4.350 -0.001 0.000 0.315 80 T C -0.497 173.943 174.700 -0.433 0.000 1.291 80 T CA -0.966 60.931 62.100 -0.338 0.000 1.028 80 T CB 1.980 70.706 68.868 -0.237 0.000 1.235 80 T HN 1.045 nan 8.240 nan 0.000 0.491 81 G N 0.150 108.398 108.800 -0.919 0.000 2.348 81 G HA2 0.561 4.520 3.960 -0.001 0.000 0.296 81 G HA3 0.561 4.520 3.960 -0.001 0.000 0.296 81 G C -2.257 172.102 174.900 -0.902 0.000 1.258 81 G CA -0.667 43.984 45.100 -0.747 0.000 0.868 81 G HN 0.789 nan 8.290 nan 0.000 0.488 82 Q N -1.515 118.056 119.800 -0.381 0.000 2.433 82 Q HA 0.578 4.917 4.340 -0.001 0.000 0.279 82 Q C -1.264 174.774 176.000 0.063 0.000 1.105 82 Q CA -0.764 54.893 55.803 -0.244 0.000 0.815 82 Q CB 2.628 30.980 28.738 -0.642 0.000 1.403 82 Q HN 0.799 nan 8.270 nan 0.000 0.435 83 c N 3.870 122.471 118.600 0.001 0.000 2.251 83 c HA 0.691 5.260 4.570 -0.001 0.000 0.323 83 c C -1.231 172.846 174.090 -0.022 0.000 1.241 83 c CA -0.430 55.927 56.329 0.047 0.000 1.601 83 c CB -1.311 41.195 42.510 -0.007 0.000 2.251 83 c HN 0.699 nan 8.230 nan 0.000 0.488 84 F N 5.406 125.437 119.950 0.134 0.000 2.541 84 F HA 0.646 5.172 4.527 -0.001 0.000 0.331 84 F C 0.404 176.272 175.800 0.113 0.000 1.057 84 F CA -1.094 56.973 58.000 0.111 0.000 0.975 84 F CB 1.049 40.109 39.000 0.100 0.000 1.246 84 F HN 0.210 nan 8.300 nan 0.000 0.484 85 I N 2.013 122.777 120.570 0.324 0.000 2.306 85 I HA 0.158 4.327 4.170 -0.001 0.000 0.288 85 I C -0.092 176.124 176.117 0.165 0.000 1.036 85 I CA -0.439 60.984 61.300 0.206 0.000 1.221 85 I CB 0.161 38.248 38.000 0.145 0.000 1.385 85 I HN 0.505 nan 8.210 nan 0.000 0.472 86 D N 5.359 125.841 120.400 0.137 0.000 2.371 86 D HA 0.160 4.799 4.640 -0.001 0.000 0.242 86 D C 1.504 177.840 176.300 0.060 0.000 1.218 86 D CA -0.278 53.768 54.000 0.078 0.000 0.945 86 D CB 1.319 42.166 40.800 0.078 0.000 1.137 86 D HN 0.409 nan 8.370 nan 0.000 0.464 87 R N 1.439 121.960 120.500 0.035 0.000 2.105 87 R HA -0.126 4.213 4.340 -0.001 0.000 0.239 87 R C 1.333 177.651 176.300 0.031 0.000 1.135 87 R CA 0.707 56.824 56.100 0.029 0.000 0.967 87 R CB -0.553 29.757 30.300 0.017 0.000 0.861 87 R HN 0.394 nan 8.270 nan 0.000 0.442 88 N N 0.492 119.211 118.700 0.032 0.000 2.334 88 N HA -0.128 4.611 4.740 -0.001 0.000 0.187 88 N C 1.317 176.847 175.510 0.033 0.000 1.016 88 N CA 1.833 54.900 53.050 0.030 0.000 0.879 88 N CB 0.051 38.558 38.487 0.033 0.000 0.965 88 N HN 0.658 nan 8.380 nan 0.000 0.438 89 G N -0.314 108.512 108.800 0.044 0.000 2.201 89 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.212 89 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.212 89 G C 0.022 174.957 174.900 0.060 0.000 0.994 89 G CA -0.294 44.834 45.100 0.047 0.000 0.644 89 G HN 0.234 nan 8.290 nan 0.000 0.508 90 K N 1.026 121.467 120.400 0.068 0.000 2.249 90 K HA 0.367 4.686 4.320 -0.001 0.000 0.280 90 K C 0.130 176.814 176.600 0.140 0.000 1.033 90 K CA -0.411 55.928 56.287 0.087 0.000 0.946 90 K CB 1.310 33.857 32.500 0.079 0.000 1.005 90 K HN 0.356 nan 8.250 nan 0.000 0.469 91 E N 1.506 121.812 120.200 0.176 0.000 2.344 91 E HA 0.111 4.460 4.350 -0.001 0.000 0.270 91 E C -1.007 175.807 176.600 0.356 0.000 1.021 91 E CA -0.176 56.391 56.400 0.278 0.000 0.887 91 E CB 0.849 30.761 29.700 0.353 0.000 0.997 91 E HN 0.145 nan 8.360 nan 0.000 0.429 92 V N 4.566 124.696 119.914 0.360 0.000 2.623 92 V HA 0.250 4.369 4.120 -0.001 0.000 0.304 92 V C -0.983 175.320 176.094 0.348 0.000 1.054 92 V CA -0.958 61.559 62.300 0.361 0.000 0.882 92 V CB 1.508 33.504 31.823 0.289 0.000 1.002 92 V HN 0.473 nan 8.190 nan 0.000 0.424 93 L N 5.138 126.539 121.223 0.296 0.000 2.255 93 L HA 0.480 4.819 4.340 -0.001 0.000 0.289 93 L C 0.297 177.432 176.870 0.441 0.000 1.046 93 L CA 0.077 55.080 54.840 0.272 0.000 0.816 93 L CB 0.928 42.981 42.059 -0.009 0.000 1.197 93 L HN 0.543 nan 8.230 nan 0.000 0.427 94 K N 2.698 123.358 120.400 0.433 0.000 2.240 94 K HA 0.623 4.943 4.320 -0.001 0.000 0.271 94 K C -0.401 176.390 176.600 0.317 0.000 1.018 94 K CA -0.397 56.118 56.287 0.381 0.000 0.874 94 K CB 1.636 34.373 32.500 0.394 0.000 1.098 94 K HN 0.478 nan 8.250 nan 0.000 0.458 95 T N 2.054 116.822 114.554 0.357 0.000 2.883 95 T HA 0.611 4.961 4.350 -0.001 0.000 0.296 95 T C -1.383 173.493 174.700 0.293 0.000 1.117 95 T CA -0.701 61.612 62.100 0.355 0.000 1.006 95 T CB 1.602 70.888 68.868 0.698 0.000 1.191 95 T HN 0.590 nan 8.240 nan 0.000 0.508 96 M N 2.462 122.182 119.600 0.200 0.000 2.520 96 M HA 0.725 5.204 4.480 -0.001 0.000 0.283 96 M C -2.096 174.180 176.300 -0.040 0.000 1.237 96 M CA -0.408 54.901 55.300 0.015 0.000 0.885 96 M CB 1.976 34.535 32.600 -0.067 0.000 1.727 96 M HN 0.782 nan 8.290 nan 0.000 0.468 97 W N 3.180 124.325 121.300 -0.258 0.000 3.075 97 W HA 0.710 5.369 4.660 -0.001 0.000 0.334 97 W C -2.763 173.601 176.519 -0.259 0.000 1.243 97 W CA -1.071 56.026 57.345 -0.415 0.000 1.170 97 W CB 0.557 29.471 29.460 -0.911 0.000 1.452 97 W HN 0.655 nan 8.180 nan 0.000 0.572 98 L N 2.814 124.121 121.223 0.140 0.000 2.362 98 L HA 0.528 4.867 4.340 -0.001 0.000 0.275 98 L C -0.755 176.272 176.870 0.261 0.000 0.998 98 L CA -1.010 53.911 54.840 0.136 0.000 0.820 98 L CB 1.978 44.053 42.059 0.026 0.000 1.270 98 L HN 0.371 nan 8.230 nan 0.000 0.415 99 L N 3.846 125.260 121.223 0.320 0.000 2.318 99 L HA 0.621 4.960 4.340 -0.001 0.000 0.277 99 L C -0.458 176.480 176.870 0.113 0.000 1.008 99 L CA -0.367 54.603 54.840 0.216 0.000 0.846 99 L CB 1.037 43.230 42.059 0.224 0.000 1.220 99 L HN 0.578 nan 8.230 nan 0.000 0.423 100 R N 3.475 124.020 120.500 0.075 0.000 2.294 100 R HA 0.763 5.102 4.340 -0.001 0.000 0.319 100 R C -0.728 175.581 176.300 0.015 0.000 0.984 100 R CA 0.180 56.298 56.100 0.030 0.000 0.861 100 R CB 1.235 31.547 30.300 0.021 0.000 1.104 100 R HN 0.803 nan 8.270 nan 0.000 0.451 101 S N 1.805 117.495 115.700 -0.017 0.000 2.689 101 S HA 0.567 5.036 4.470 -0.001 0.000 0.306 101 S C -0.634 173.941 174.600 -0.042 0.000 1.104 101 S CA -0.864 57.316 58.200 -0.033 0.000 0.973 101 S CB 1.657 64.825 63.200 -0.053 0.000 1.121 101 S HN 0.495 nan 8.310 nan 0.000 0.523 102 S N 0.821 116.496 115.700 -0.041 0.000 2.513 102 S HA 0.579 5.048 4.470 -0.001 0.000 0.276 102 S C -0.045 174.527 174.600 -0.046 0.000 1.254 102 S CA -0.600 57.577 58.200 -0.038 0.000 1.053 102 S CB 0.367 63.550 63.200 -0.029 0.000 0.958 102 S HN 0.893 nan 8.310 nan 0.000 0.491 103 V N 2.539 122.426 119.914 -0.045 0.000 2.881 103 V HA 0.554 4.673 4.120 -0.001 0.000 0.316 103 V C 0.562 176.641 176.094 -0.025 0.000 1.070 103 V CA -0.974 61.299 62.300 -0.046 0.000 0.976 103 V CB 1.581 33.368 31.823 -0.061 0.000 1.038 103 V HN 0.813 nan 8.190 nan 0.000 0.446 104 N N 1.015 119.704 118.700 -0.018 0.000 2.467 104 N HA 0.081 4.820 4.740 -0.001 0.000 0.184 104 N C -0.286 175.224 175.510 0.001 0.000 1.106 104 N CA 0.676 53.722 53.050 -0.007 0.000 0.892 104 N CB 0.431 38.916 38.487 -0.004 0.000 0.969 104 N HN 0.979 nan 8.380 nan 0.000 0.454 105 D N -0.324 120.079 120.400 0.004 0.000 2.927 105 D HA 0.131 4.771 4.640 -0.001 0.000 0.219 105 D C 0.441 176.755 176.300 0.024 0.000 1.248 105 D CA -0.675 53.334 54.000 0.015 0.000 0.861 105 D CB 1.817 42.631 40.800 0.023 0.000 1.677 105 D HN -0.059 nan 8.370 nan 0.000 0.511 106 I N 1.856 122.443 120.570 0.028 0.000 3.164 106 I HA 0.204 4.373 4.170 -0.001 0.000 0.278 106 I C 1.188 177.347 176.117 0.070 0.000 1.320 106 I CA 1.318 62.640 61.300 0.038 0.000 1.422 106 I CB -0.076 37.941 38.000 0.028 0.000 1.066 106 I HN 0.430 nan 8.210 nan 0.000 0.503 107 G N -0.056 108.793 108.800 0.082 0.000 2.744 107 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.211 107 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.211 107 G C 0.722 175.752 174.900 0.217 0.000 1.146 107 G CA 0.260 45.436 45.100 0.127 0.000 0.787 107 G HN 0.416 nan 8.290 nan 0.000 0.534 108 D N -0.012 120.466 120.400 0.131 0.000 2.363 108 D HA 0.099 4.738 4.640 -0.001 0.000 0.214 108 D C 1.350 177.580 176.300 -0.117 0.000 1.093 108 D CA -0.129 53.905 54.000 0.056 0.000 0.837 108 D CB 0.576 41.366 40.800 -0.017 0.000 0.948 108 D HN 0.188 nan 8.370 nan 0.000 0.507 109 D N 0.586 120.999 120.400 0.022 0.000 2.116 109 D HA -0.189 4.450 4.640 -0.001 0.000 0.193 109 D C 1.837 178.070 176.300 -0.110 0.000 0.998 109 D CA 1.135 55.120 54.000 -0.025 0.000 0.836 109 D CB -0.051 40.781 40.800 0.053 0.000 0.951 109 D HN 0.359 nan 8.370 nan 0.000 0.449 110 W N 1.573 122.871 121.300 -0.004 0.000 2.436 110 W HA -0.121 4.538 4.660 -0.001 0.000 0.261 110 W C 0.882 177.399 176.519 -0.005 0.000 1.222 110 W CA 0.986 58.328 57.345 -0.005 0.000 1.191 110 W CB -0.685 28.771 29.460 -0.006 0.000 1.132 110 W HN 0.156 nan 8.180 nan 0.000 0.596 111 K N 0.534 120.140 120.400 -1.323 0.000 2.478 111 K HA 0.374 4.693 4.320 -0.001 0.000 0.205 111 K C 1.187 177.451 176.600 -0.560 0.000 1.033 111 K CA 0.544 56.083 56.287 -1.246 0.000 1.091 111 K CB -0.008 31.268 32.500 -2.039 0.000 0.844 111 K HN -0.025 nan 8.250 nan 0.000 0.507 112 A N 0.700 123.305 122.820 -0.359 0.000 2.195 112 A HA 0.153 4.472 4.320 -0.001 0.000 0.210 112 A C 0.312 177.829 177.584 -0.111 0.000 1.165 112 A CA 0.347 52.264 52.037 -0.201 0.000 0.806 112 A CB 0.107 19.017 19.000 -0.149 0.000 0.847 112 A HN 0.262 nan 8.150 nan 0.000 0.482 113 T N 0.862 115.361 114.554 -0.091 0.000 2.779 113 T HA 0.486 4.835 4.350 -0.001 0.000 0.280 113 T C -0.122 174.562 174.700 -0.028 0.000 0.987 113 T CA -0.411 61.667 62.100 -0.037 0.000 0.966 113 T CB 1.356 70.209 68.868 -0.026 0.000 0.933 113 T HN 0.354 nan 8.240 nan 0.000 0.442 114 R N 1.252 121.764 120.500 0.020 0.000 2.573 114 R HA 0.819 5.158 4.340 -0.001 0.000 0.272 114 R C -0.962 175.308 176.300 -0.050 0.000 1.009 114 R CA -0.803 55.312 56.100 0.025 0.000 1.059 114 R CB 1.683 32.064 30.300 0.135 0.000 1.112 114 R HN 0.392 nan 8.270 nan 0.000 0.517 115 V N 0.754 120.509 119.914 -0.265 0.000 2.888 115 V HA 0.878 4.997 4.120 -0.001 0.000 0.309 115 V C -0.797 174.692 176.094 -1.009 0.000 1.114 115 V CA -0.051 61.910 62.300 -0.566 0.000 0.940 115 V CB 1.905 33.532 31.823 -0.327 0.000 1.021 115 V HN 0.937 nan 8.190 nan 0.000 0.426 116 G N 4.570 112.341 108.800 -1.715 0.000 2.554 116 G HA2 0.658 4.617 3.960 -0.001 0.000 0.306 116 G HA3 0.658 4.617 3.960 -0.001 0.000 0.306 116 G C -2.212 171.951 174.900 -1.228 0.000 1.320 116 G CA -0.509 43.697 45.100 -1.490 0.000 0.800 116 G HN 0.758 nan 8.290 nan 0.000 0.481 117 I N 0.092 120.428 120.570 -0.390 0.000 2.957 117 I HA 0.698 4.867 4.170 -0.001 0.000 0.310 117 I C -0.946 175.448 176.117 0.462 0.000 1.063 117 I CA -0.950 60.376 61.300 0.042 0.000 1.033 117 I CB 2.508 40.527 38.000 0.032 0.000 1.230 117 I HN 0.392 nan 8.210 nan 0.000 0.447 118 N N 3.376 122.349 118.700 0.456 0.000 2.521 118 N HA 0.465 5.204 4.740 -0.001 0.000 0.269 118 N C -1.654 174.060 175.510 0.341 0.000 1.079 118 N CA -0.313 52.983 53.050 0.410 0.000 0.980 118 N CB 2.076 40.868 38.487 0.509 0.000 1.667 118 N HN 0.300 nan 8.380 nan 0.000 0.498 119 I N 2.625 123.279 120.570 0.140 0.000 2.382 119 I HA 0.432 4.601 4.170 -0.001 0.000 0.286 119 I C -0.722 175.429 176.117 0.057 0.000 1.002 119 I CA -0.408 61.005 61.300 0.188 0.000 1.135 119 I CB 0.705 38.797 38.000 0.153 0.000 1.288 119 I HN 0.310 nan 8.210 nan 0.000 0.448 120 F N 3.962 124.045 119.950 0.221 0.000 2.425 120 F HA 0.633 5.159 4.527 -0.001 0.000 0.331 120 F C 0.694 176.698 175.800 0.340 0.000 1.085 120 F CA -0.352 57.789 58.000 0.236 0.000 1.028 120 F CB 1.888 40.955 39.000 0.112 0.000 1.177 120 F HN 0.241 nan 8.300 nan 0.000 0.487 121 T N 2.016 116.940 114.554 0.617 0.000 2.883 121 T HA 0.408 4.758 4.350 -0.001 0.000 0.296 121 T C -0.639 174.289 174.700 0.380 0.000 1.117 121 T CA -0.876 61.519 62.100 0.492 0.000 1.006 121 T CB 1.257 70.271 68.868 0.243 0.000 1.191 121 T HN 0.345 nan 8.240 nan 0.000 0.508 122 R N 2.499 123.022 120.500 0.038 0.000 2.347 122 R HA 0.258 4.598 4.340 -0.001 0.000 0.304 122 R C 0.859 177.047 176.300 -0.187 0.000 1.072 122 R CA -0.174 55.718 56.100 -0.346 0.000 0.980 122 R CB 0.868 30.836 30.300 -0.553 0.000 0.986 122 R HN 0.524 nan 8.270 nan 0.000 0.448 123 L N 3.898 124.989 121.223 -0.220 0.000 2.102 123 L HA 0.020 4.359 4.340 -0.001 0.000 0.202 123 L C 0.435 177.221 176.870 -0.141 0.000 1.076 123 L CA 0.985 55.748 54.840 -0.129 0.000 0.761 123 L CB 0.041 42.039 42.059 -0.102 0.000 0.921 123 L HN 0.500 nan 8.230 nan 0.000 0.444 124 R N 0.425 120.806 120.500 -0.198 0.000 2.678 124 R HA 0.071 4.410 4.340 -0.001 0.000 0.264 124 R C 0.040 176.263 176.300 -0.129 0.000 0.995 124 R CA 0.505 56.506 56.100 -0.165 0.000 1.098 124 R CB -0.556 29.625 30.300 -0.199 0.000 0.949 124 R HN 0.166 nan 8.270 nan 0.000 0.422 125 T N 0.000 114.496 114.554 -0.096 0.000 3.816 125 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 125 T CA 0.000 62.056 62.100 -0.073 0.000 1.349 125 T CB 0.000 68.835 68.868 -0.056 0.000 0.612 125 T HN 0.000 nan 8.240 nan 0.000 0.658