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 1vyo_1_A DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN DLGSNMTIGA VNSRGEFTGT YITAVTATSN EIKESPLHGT DATA SEQUENCE QNTINKRTQP TFGFTVNWKF SESTTVFTGQ cFIDRNGKEV LKTMWLLRSS DATA SEQUENCE VNDIGDDWKA TRVGINIFTR L 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 0.000 176.626 176.600 0.043 0.000 0.988 3 K CA 0.000 56.308 56.287 0.035 0.000 0.838 3 K CB 0.000 32.515 32.500 0.025 0.000 1.064 4 c N 2.013 120.646 118.600 0.055 0.000 2.629 4 c HA 0.395 4.965 4.570 -0.000 0.000 0.410 4 c C 0.555 174.670 174.090 0.042 0.000 1.339 4 c CA 0.482 56.855 56.329 0.074 0.000 1.810 4 c CB -0.481 42.078 42.510 0.081 0.000 2.549 4 c HN 0.622 nan 8.230 nan 0.000 0.589 5 S N 4.138 119.873 115.700 0.058 0.000 2.500 5 S HA 0.528 4.998 4.470 -0.000 0.000 0.301 5 S C 0.452 175.076 174.600 0.040 0.000 1.092 5 S CA -0.775 57.430 58.200 0.009 0.000 1.030 5 S CB 1.207 64.406 63.200 -0.002 0.000 1.031 5 S HN 0.758 nan 8.310 nan 0.000 0.483 6 L N 3.173 124.301 121.223 -0.157 0.000 2.291 6 L HA 0.080 4.420 4.340 -0.000 0.000 0.214 6 L C 1.232 178.055 176.870 -0.078 0.000 1.120 6 L CA 0.806 55.456 54.840 -0.316 0.000 0.799 6 L CB -0.354 41.162 42.059 -0.905 0.000 0.925 6 L HN 0.629 nan 8.230 nan 0.000 0.446 7 T N 0.383 114.874 114.554 -0.106 0.000 2.934 7 T HA 0.411 4.761 4.350 -0.000 0.000 0.306 7 T C 0.483 175.148 174.700 -0.058 0.000 1.042 7 T CA 0.759 62.807 62.100 -0.086 0.000 1.145 7 T CB 0.515 69.336 68.868 -0.079 0.000 0.982 7 T HN 0.587 nan 8.240 nan 0.000 0.544 8 G N 2.519 111.258 108.800 -0.102 0.000 2.331 8 G HA2 0.028 3.988 3.960 -0.000 0.000 0.479 8 G HA3 0.028 3.988 3.960 -0.000 0.000 0.479 8 G C -1.603 173.126 174.900 -0.286 0.000 1.262 8 G CA -1.045 43.914 45.100 -0.235 0.000 1.029 8 G HN 0.683 nan 8.290 nan 0.000 0.487 9 K N -0.590 119.540 120.400 -0.450 0.000 2.182 9 K HA 0.627 4.947 4.320 -0.000 0.000 0.262 9 K C -1.299 174.985 176.600 -0.526 0.000 0.957 9 K CA -0.381 55.711 56.287 -0.325 0.000 0.842 9 K CB 1.985 34.362 32.500 -0.204 0.000 1.099 9 K HN 0.478 nan 8.250 nan 0.000 0.438 10 W N 0.349 121.602 121.300 -0.079 0.000 3.033 10 W HA 0.346 5.009 4.660 0.004 0.000 0.336 10 W C -0.293 176.270 176.519 0.072 0.000 1.173 10 W CA -0.533 56.819 57.345 0.011 0.000 1.185 10 W CB 1.997 31.459 29.460 0.003 0.000 1.425 10 W HN 0.551 nan 8.180 nan 0.000 0.536 11 T N -0.378 114.406 114.554 0.383 0.000 2.906 11 T HA 0.645 4.995 4.350 -0.000 0.000 0.295 11 T C -0.643 174.155 174.700 0.164 0.000 1.061 11 T CA -0.898 61.332 62.100 0.217 0.000 1.000 11 T CB 1.815 70.738 68.868 0.093 0.000 1.103 11 T HN 0.455 nan 8.240 nan 0.000 0.486 12 N N -0.217 118.443 118.700 -0.066 0.000 2.619 12 N HA 0.297 5.037 4.740 -0.000 0.000 0.294 12 N C 0.585 176.022 175.510 -0.121 0.000 1.279 12 N CA -0.794 52.065 53.050 -0.318 0.000 0.867 12 N CB 0.628 38.519 38.487 -0.994 0.000 1.329 12 N HN 0.742 nan 8.380 nan 0.000 0.557 13 D N -0.504 119.834 120.400 -0.103 0.000 2.350 13 D HA -0.116 4.524 4.640 -0.000 0.000 0.216 13 D C 1.008 177.313 176.300 0.008 0.000 0.968 13 D CA 0.763 54.754 54.000 -0.015 0.000 0.894 13 D CB -0.030 40.779 40.800 0.015 0.000 0.909 13 D HN 0.491 nan 8.370 nan 0.000 0.520 14 L N -0.543 120.684 121.223 0.007 0.000 2.607 14 L HA 0.286 4.626 4.340 -0.000 0.000 0.228 14 L C 1.643 178.528 176.870 0.024 0.000 1.123 14 L CA 0.403 55.264 54.840 0.034 0.000 0.890 14 L CB 0.234 42.333 42.059 0.067 0.000 1.103 14 L HN 0.251 nan 8.230 nan 0.000 0.468 15 G N -0.566 108.239 108.800 0.008 0.000 2.175 15 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 15 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 15 G C 0.299 175.203 174.900 0.007 0.000 0.982 15 G CA 0.198 45.302 45.100 0.008 0.000 0.641 15 G HN 0.302 nan 8.290 nan 0.000 0.527 16 S N 0.807 116.514 115.700 0.012 0.000 2.592 16 S HA 0.552 5.022 4.470 -0.000 0.000 0.271 16 S C 0.298 174.859 174.600 -0.065 0.000 1.326 16 S CA -0.363 57.830 58.200 -0.011 0.000 1.024 16 S CB 1.021 64.262 63.200 0.068 0.000 0.921 16 S HN 0.464 nan 8.310 nan 0.000 0.527 17 N N 1.362 119.978 118.700 -0.139 0.000 2.292 17 N HA 0.665 5.405 4.740 -0.000 0.000 0.303 17 N C -0.855 174.498 175.510 -0.262 0.000 1.140 17 N CA -0.505 52.485 53.050 -0.099 0.000 0.788 17 N CB 1.873 40.328 38.487 -0.053 0.000 1.361 17 N HN 0.654 nan 8.380 nan 0.000 0.489 18 M N -1.378 118.149 119.600 -0.122 0.000 2.470 18 M HA 0.521 5.001 4.480 -0.000 0.000 0.285 18 M C -1.376 174.897 176.300 -0.045 0.000 1.213 18 M CA -0.629 54.567 55.300 -0.174 0.000 0.901 18 M CB 2.201 34.623 32.600 -0.297 0.000 1.718 18 M HN 0.058 nan 8.290 nan 0.000 0.469 19 T N 2.976 117.483 114.554 -0.078 0.000 2.807 19 T HA 0.746 5.095 4.350 -0.000 0.000 0.279 19 T C -0.710 173.928 174.700 -0.103 0.000 0.993 19 T CA -0.489 61.574 62.100 -0.063 0.000 0.970 19 T CB 1.256 70.084 68.868 -0.067 0.000 0.950 19 T HN 0.584 nan 8.240 nan 0.000 0.441 20 I N 2.051 122.561 120.570 -0.100 0.000 2.465 20 I HA 0.531 4.700 4.170 -0.000 0.000 0.291 20 I C 1.033 177.087 176.117 -0.105 0.000 1.014 20 I CA -0.815 60.387 61.300 -0.163 0.000 1.093 20 I CB 1.974 39.749 38.000 -0.374 0.000 1.267 20 I HN 0.733 nan 8.210 nan 0.000 0.431 21 G N 3.433 112.198 108.800 -0.057 0.000 2.494 21 G HA2 0.560 4.520 3.960 -0.000 0.000 0.270 21 G HA3 0.560 4.520 3.960 -0.000 0.000 0.270 21 G C -0.071 174.818 174.900 -0.019 0.000 1.423 21 G CA -0.427 44.655 45.100 -0.030 0.000 1.055 21 G HN 0.760 nan 8.290 nan 0.000 0.536 22 A N -1.418 121.403 122.820 0.003 0.000 2.498 22 A HA 0.438 4.758 4.320 -0.000 0.000 0.239 22 A C 0.083 177.701 177.584 0.056 0.000 1.068 22 A CA -0.077 51.968 52.037 0.012 0.000 0.766 22 A CB 0.198 19.206 19.000 0.013 0.000 1.003 22 A HN 0.729 nan 8.150 nan 0.000 0.497 23 V N 4.584 124.527 119.914 0.049 0.000 2.383 23 V HA 0.202 4.322 4.120 -0.000 0.000 0.275 23 V C 0.491 176.631 176.094 0.076 0.000 1.036 23 V CA -0.666 61.698 62.300 0.107 0.000 0.889 23 V CB 0.714 32.588 31.823 0.086 0.000 0.985 23 V HN 1.093 nan 8.190 nan 0.000 0.459 24 N N 3.642 122.390 118.700 0.081 0.000 2.366 24 N HA 0.096 4.836 4.740 -0.000 0.000 0.277 24 N C 1.347 176.884 175.510 0.046 0.000 1.275 24 N CA 0.019 53.099 53.050 0.050 0.000 0.964 24 N CB 0.390 38.901 38.487 0.039 0.000 1.167 24 N HN 0.497 nan 8.380 nan 0.000 0.568 25 S N -0.981 114.738 115.700 0.032 0.000 2.453 25 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 25 S C 1.300 175.918 174.600 0.029 0.000 1.005 25 S CA 0.360 58.577 58.200 0.028 0.000 0.949 25 S CB -0.351 62.860 63.200 0.019 0.000 0.774 25 S HN 0.599 nan 8.310 nan 0.000 0.510 26 R N 0.741 121.258 120.500 0.028 0.000 2.310 26 R HA 0.273 4.613 4.340 -0.000 0.000 0.202 26 R C 1.527 177.849 176.300 0.038 0.000 0.933 26 R CA 0.431 56.546 56.100 0.025 0.000 1.054 26 R CB -0.173 30.134 30.300 0.013 0.000 0.985 26 R HN 0.604 nan 8.270 nan 0.000 0.489 27 G N 1.237 110.073 108.800 0.060 0.000 2.175 27 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.244 27 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.244 27 G C -0.252 174.720 174.900 0.121 0.000 0.982 27 G CA -0.260 44.901 45.100 0.101 0.000 0.641 27 G HN 0.385 nan 8.290 nan 0.000 0.527 28 E N -0.094 120.141 120.200 0.058 0.000 2.331 28 E HA 0.604 4.954 4.350 -0.000 0.000 0.272 28 E C 0.036 176.678 176.600 0.069 0.000 1.036 28 E CA -0.207 56.179 56.400 -0.024 0.000 0.864 28 E CB 0.578 30.259 29.700 -0.032 0.000 1.035 28 E HN 0.637 nan 8.360 nan 0.000 0.408 29 F N -1.311 118.647 119.950 0.014 0.000 2.645 29 F HA 0.667 5.192 4.527 -0.003 0.000 0.310 29 F C -0.750 175.038 175.800 -0.019 0.000 1.102 29 F CA -0.924 57.063 58.000 -0.021 0.000 0.952 29 F CB 1.334 40.292 39.000 -0.071 0.000 1.326 29 F HN 0.137 nan 8.300 nan 0.000 0.456 30 T N 0.296 114.957 114.554 0.178 0.000 2.916 30 T HA 0.913 5.263 4.350 -0.000 0.000 0.292 30 T C -0.338 174.366 174.700 0.006 0.000 1.064 30 T CA -0.430 61.682 62.100 0.020 0.000 1.011 30 T CB 1.783 70.659 68.868 0.013 0.000 1.152 30 T HN 1.251 nan 8.240 nan 0.000 0.510 31 G N -0.019 108.699 108.800 -0.138 0.000 2.554 31 G HA2 0.606 4.566 3.960 -0.000 0.000 0.306 31 G HA3 0.606 4.566 3.960 -0.000 0.000 0.306 31 G C -1.592 173.216 174.900 -0.153 0.000 1.320 31 G CA -0.544 44.475 45.100 -0.134 0.000 0.800 31 G HN 0.728 nan 8.290 nan 0.000 0.481 32 T N -0.240 114.251 114.554 -0.105 0.000 2.893 32 T HA 0.558 4.908 4.350 -0.000 0.000 0.293 32 T C -1.889 172.814 174.700 0.005 0.000 1.027 32 T CA -0.195 61.879 62.100 -0.044 0.000 0.988 32 T CB 1.783 70.637 68.868 -0.023 0.000 1.043 32 T HN 0.461 nan 8.240 nan 0.000 0.461 33 Y N 2.658 122.928 120.300 -0.050 0.000 2.331 33 Y HA 0.664 5.217 4.550 0.005 0.000 0.334 33 Y C -0.999 174.992 175.900 0.152 0.000 0.960 33 Y CA -0.981 57.136 58.100 0.028 0.000 1.130 33 Y CB 0.738 39.189 38.460 -0.014 0.000 1.164 33 Y HN 0.534 nan 8.280 nan 0.000 0.458 34 I N 5.729 126.299 120.570 -0.000 0.000 2.420 34 I HA 0.335 4.505 4.170 -0.000 0.000 0.282 34 I C -0.340 175.811 176.117 0.057 0.000 1.019 34 I CA -0.321 61.010 61.300 0.051 0.000 1.130 34 I CB 1.753 39.737 38.000 -0.027 0.000 1.262 34 I HN 0.509 nan 8.210 nan 0.000 0.454 35 T N 3.444 118.097 114.554 0.165 0.000 2.900 35 T HA 0.623 4.973 4.350 -0.000 0.000 0.295 35 T C 0.684 175.397 174.700 0.022 0.000 1.044 35 T CA -0.109 62.076 62.100 0.142 0.000 0.995 35 T CB 1.878 70.942 68.868 0.328 0.000 1.072 35 T HN 0.603 nan 8.240 nan 0.000 0.473 36 A N 3.233 126.050 122.820 -0.005 0.000 1.935 36 A HA 0.327 4.647 4.320 -0.000 0.000 0.214 36 A C 1.040 178.566 177.584 -0.097 0.000 1.178 36 A CA 1.080 53.087 52.037 -0.049 0.000 0.640 36 A CB -0.629 18.354 19.000 -0.030 0.000 0.825 36 A HN 0.969 nan 8.150 nan 0.000 0.447 37 V N -2.100 117.823 119.914 0.014 0.000 2.732 37 V HA 0.622 4.742 4.120 -0.000 0.000 0.297 37 V C -0.023 176.029 176.094 -0.070 0.000 1.060 37 V CA 0.208 62.493 62.300 -0.024 0.000 1.038 37 V CB 1.029 32.847 31.823 -0.008 0.000 1.003 37 V HN 0.318 nan 8.190 nan 0.000 0.481 38 T N 2.052 116.560 114.554 -0.077 0.000 2.900 38 T HA 0.692 5.041 4.350 -0.000 0.000 0.303 38 T C 0.585 175.241 174.700 -0.073 0.000 1.142 38 T CA 0.069 62.114 62.100 -0.091 0.000 1.007 38 T CB 1.853 70.721 68.868 -0.000 0.000 1.156 38 T HN 1.329 nan 8.240 nan 0.000 0.490 39 A N 1.990 124.753 122.820 -0.095 0.000 2.178 39 A HA 0.326 4.645 4.320 -0.000 0.000 0.211 39 A C 1.278 178.836 177.584 -0.044 0.000 1.157 39 A CA 1.000 52.999 52.037 -0.063 0.000 0.780 39 A CB -0.672 18.285 19.000 -0.073 0.000 0.828 39 A HN 0.977 nan 8.150 nan 0.000 0.476 40 T N -1.403 113.132 114.554 -0.033 0.000 2.881 40 T HA 0.518 4.867 4.350 -0.000 0.000 0.278 40 T C 0.138 174.841 174.700 0.005 0.000 0.982 40 T CA 0.074 62.170 62.100 -0.006 0.000 0.989 40 T CB 1.273 70.153 68.868 0.020 0.000 1.058 40 T HN 0.409 nan 8.240 nan 0.000 0.529 41 S N 1.000 116.704 115.700 0.008 0.000 2.462 41 S HA 0.560 5.030 4.470 -0.000 0.000 0.294 41 S C -0.538 174.069 174.600 0.012 0.000 1.144 41 S CA -0.968 57.234 58.200 0.002 0.000 1.088 41 S CB 0.176 63.375 63.200 -0.001 0.000 1.009 41 S HN 1.048 nan 8.310 nan 0.000 0.484 42 N N 1.026 119.695 118.700 -0.051 0.000 2.699 42 N HA 0.432 5.172 4.740 -0.000 0.000 0.271 42 N C -0.675 174.802 175.510 -0.055 0.000 1.216 42 N CA -0.186 52.827 53.050 -0.061 0.000 0.844 42 N CB 1.367 39.827 38.487 -0.045 0.000 1.462 42 N HN 0.742 nan 8.380 nan 0.000 0.555 43 E N 2.480 122.636 120.200 -0.073 0.000 1.786 43 E HA 0.234 4.584 4.350 -0.000 0.000 0.216 43 E C -1.523 175.035 176.600 -0.071 0.000 1.999 43 E CA 0.018 56.383 56.400 -0.058 0.000 1.848 43 E CB -0.211 29.466 29.700 -0.038 0.000 1.475 43 E HN 0.323 nan 8.360 nan 0.000 1.042 44 I N 2.231 122.768 120.570 -0.055 0.000 2.412 44 I HA 0.517 4.686 4.170 -0.000 0.000 0.296 44 I C -0.277 175.812 176.117 -0.046 0.000 0.987 44 I CA -0.680 60.594 61.300 -0.044 0.000 1.180 44 I CB 1.203 39.191 38.000 -0.019 0.000 1.340 44 I HN 0.237 nan 8.210 nan 0.000 0.455 45 K N 4.148 124.524 120.400 -0.041 0.000 2.422 45 K HA 0.512 4.832 4.320 -0.000 0.000 0.251 45 K C -0.919 175.761 176.600 0.133 0.000 0.933 45 K CA -0.735 55.551 56.287 -0.002 0.000 0.798 45 K CB 3.018 35.406 32.500 -0.186 0.000 1.238 45 K HN 0.540 nan 8.250 nan 0.000 0.428 46 E N 0.657 120.958 120.200 0.167 0.000 2.171 46 E HA 0.393 4.742 4.350 -0.000 0.000 0.271 46 E C -1.167 175.587 176.600 0.258 0.000 0.916 46 E CA -0.349 56.166 56.400 0.192 0.000 0.774 46 E CB 1.417 31.182 29.700 0.108 0.000 1.128 46 E HN 0.431 nan 8.360 nan 0.000 0.403 47 S N 4.214 120.075 115.700 0.267 0.000 2.548 47 S HA 0.547 5.016 4.470 -0.000 0.000 0.286 47 S C -2.654 171.967 174.600 0.034 0.000 1.098 47 S CA -1.351 56.954 58.200 0.176 0.000 0.930 47 S CB 1.778 65.106 63.200 0.214 0.000 1.070 47 S HN 0.434 nan 8.310 nan 0.000 0.480 48 P HA 0.462 nan 4.420 nan 0.000 0.274 48 P C -1.200 175.954 177.300 -0.244 0.000 1.231 48 P CA -0.595 62.420 63.100 -0.142 0.000 0.790 48 P CB 0.293 31.932 31.700 -0.103 0.000 0.951 49 L N 0.145 121.144 121.223 -0.374 0.000 2.371 49 L HA 0.792 5.132 4.340 -0.000 0.000 0.262 49 L C -0.999 175.521 176.870 -0.582 0.000 1.006 49 L CA -0.695 53.951 54.840 -0.322 0.000 0.818 49 L CB 1.962 43.906 42.059 -0.191 0.000 1.354 49 L HN 0.319 nan 8.230 nan 0.000 0.415 50 H N 0.351 119.404 119.070 -0.029 0.000 2.954 50 H HA 0.907 5.462 4.556 -0.002 0.000 0.361 50 H C -0.148 175.056 175.328 -0.206 0.000 1.122 50 H CA -0.172 55.798 56.048 -0.131 0.000 1.217 50 H CB 2.218 31.916 29.762 -0.108 0.000 1.776 50 H HN 1.129 nan 8.280 nan 0.000 0.533 51 G N 0.145 108.621 108.800 -0.540 0.000 2.561 51 G HA2 0.564 4.524 3.960 -0.000 0.000 0.310 51 G HA3 0.564 4.524 3.960 -0.000 0.000 0.310 51 G C -1.264 173.033 174.900 -1.005 0.000 1.292 51 G CA -0.390 44.336 45.100 -0.623 0.000 0.811 51 G HN 0.755 nan 8.290 nan 0.000 0.482 52 T N -2.347 111.924 114.554 -0.472 0.000 2.900 52 T HA 0.702 5.052 4.350 -0.000 0.000 0.303 52 T C -0.856 174.045 174.700 0.335 0.000 1.142 52 T CA -0.615 61.418 62.100 -0.111 0.000 1.007 52 T CB 2.386 71.239 68.868 -0.025 0.000 1.156 52 T HN 0.573 nan 8.240 nan 0.000 0.490 53 Q N 1.348 121.386 119.800 0.396 0.000 2.230 53 Q HA 0.340 4.679 4.340 -0.000 0.000 0.253 53 Q C -0.299 175.811 176.000 0.183 0.000 0.919 53 Q CA -0.850 55.153 55.803 0.333 0.000 0.908 53 Q CB 1.093 29.981 28.738 0.249 0.000 1.245 53 Q HN 0.683 nan 8.270 nan 0.000 0.437 54 N N 1.071 119.858 118.700 0.145 0.000 2.497 54 N HA 0.012 4.752 4.740 -0.000 0.000 0.271 54 N C -0.029 175.522 175.510 0.068 0.000 1.142 54 N CA 0.406 53.505 53.050 0.082 0.000 0.965 54 N CB 1.104 39.625 38.487 0.056 0.000 1.077 54 N HN 0.716 nan 8.380 nan 0.000 0.462 55 T N 0.733 115.319 114.554 0.052 0.000 3.092 55 T HA 0.232 4.582 4.350 -0.000 0.000 0.258 55 T C 0.937 175.655 174.700 0.030 0.000 1.031 55 T CA -0.440 61.686 62.100 0.043 0.000 0.925 55 T CB 0.060 68.952 68.868 0.041 0.000 1.036 55 T HN 0.299 nan 8.240 nan 0.000 0.544 56 I N 3.629 124.215 120.570 0.026 0.000 2.598 56 I HA 0.177 4.347 4.170 -0.000 0.000 0.284 56 I C 0.509 176.638 176.117 0.019 0.000 1.140 56 I CA 0.206 61.518 61.300 0.020 0.000 1.420 56 I CB -0.687 37.323 38.000 0.016 0.000 1.387 56 I HN 0.338 nan 8.210 nan 0.000 0.553 57 N N 4.496 123.206 118.700 0.017 0.000 2.778 57 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 57 N C 0.094 175.616 175.510 0.019 0.000 1.069 57 N CA 0.985 54.045 53.050 0.017 0.000 0.831 57 N CB -1.121 37.376 38.487 0.016 0.000 1.142 57 N HN 0.682 nan 8.380 nan 0.000 0.573 58 K N -0.384 120.029 120.400 0.021 0.000 3.311 58 K HA -0.270 4.050 4.320 -0.000 0.000 0.270 58 K C -0.174 176.439 176.600 0.022 0.000 0.927 58 K CA 0.844 57.144 56.287 0.022 0.000 0.706 58 K CB -1.084 31.428 32.500 0.020 0.000 1.418 58 K HN 0.415 nan 8.250 nan 0.000 0.459 59 R N 0.207 120.720 120.500 0.022 0.000 2.623 59 R HA -0.022 4.318 4.340 -0.000 0.000 0.271 59 R C 1.922 178.234 176.300 0.021 0.000 1.043 59 R CA 0.726 56.838 56.100 0.020 0.000 1.083 59 R CB 0.233 30.540 30.300 0.012 0.000 0.974 59 R HN 0.442 nan 8.270 nan 0.000 0.436 60 T N -0.497 114.072 114.554 0.026 0.000 2.915 60 T HA -0.148 4.201 4.350 -0.000 0.000 0.269 60 T C 0.703 175.418 174.700 0.025 0.000 1.071 60 T CA 0.988 63.106 62.100 0.030 0.000 1.132 60 T CB 0.146 69.039 68.868 0.041 0.000 0.878 60 T HN 0.570 nan 8.240 nan 0.000 0.479 61 Q N 2.329 122.132 119.800 0.006 0.000 2.788 61 Q HA 0.336 4.676 4.340 -0.000 0.000 0.261 61 Q C -2.784 173.158 176.000 -0.096 0.000 1.029 61 Q CA -2.219 53.550 55.803 -0.056 0.000 0.848 61 Q CB 1.816 30.516 28.738 -0.064 0.000 1.185 61 Q HN 0.415 nan 8.270 nan 0.000 0.482 62 P HA 0.009 nan 4.420 nan 0.000 0.277 62 P C 0.089 177.404 177.300 0.025 0.000 1.240 62 P CA -0.079 63.025 63.100 0.007 0.000 0.798 62 P CB 1.089 32.824 31.700 0.057 0.000 0.979 63 T N -0.409 114.149 114.554 0.007 0.000 2.828 63 T HA 0.627 4.977 4.350 -0.000 0.000 0.290 63 T C -0.101 174.686 174.700 0.145 0.000 1.019 63 T CA -0.202 61.879 62.100 -0.032 0.000 1.031 63 T CB 0.006 68.820 68.868 -0.090 0.000 1.001 63 T HN 0.481 nan 8.240 nan 0.000 0.531 64 F N -2.462 117.507 119.950 0.031 0.000 2.741 64 F HA 0.793 5.320 4.527 0.000 0.000 0.311 64 F C -0.581 175.292 175.800 0.122 0.000 1.149 64 F CA -1.095 56.978 58.000 0.121 0.000 0.930 64 F CB 1.053 40.161 39.000 0.180 0.000 1.312 64 F HN 0.970 nan 8.300 nan 0.000 0.450 65 G N 0.505 109.542 108.800 0.395 0.000 2.696 65 G HA2 0.755 4.714 3.960 -0.000 0.000 0.295 65 G HA3 0.755 4.714 3.960 -0.000 0.000 0.295 65 G C -2.205 172.944 174.900 0.415 0.000 1.398 65 G CA -0.825 44.417 45.100 0.236 0.000 0.920 65 G HN 1.332 nan 8.290 nan 0.000 0.492 66 F N -1.511 118.597 119.950 0.263 0.000 2.686 66 F HA 0.833 5.365 4.527 0.008 0.000 0.311 66 F C -0.698 175.186 175.800 0.141 0.000 1.128 66 F CA -1.273 56.818 58.000 0.152 0.000 0.946 66 F CB 1.533 40.661 39.000 0.213 0.000 1.336 66 F HN 0.438 nan 8.300 nan 0.000 0.457 67 T N 2.079 116.808 114.554 0.293 0.000 2.792 67 T HA 0.581 4.931 4.350 -0.000 0.000 0.280 67 T C -0.908 173.856 174.700 0.107 0.000 0.990 67 T CA -0.616 61.568 62.100 0.139 0.000 0.960 67 T CB 1.572 70.480 68.868 0.068 0.000 0.939 67 T HN 0.586 nan 8.240 nan 0.000 0.439 68 V N 4.201 124.068 119.914 -0.079 0.000 2.385 68 V HA 0.318 4.438 4.120 -0.000 0.000 0.269 68 V C 0.476 176.180 176.094 -0.651 0.000 1.043 68 V CA -0.892 61.123 62.300 -0.475 0.000 0.906 68 V CB 0.876 32.107 31.823 -0.986 0.000 0.995 68 V HN 0.757 nan 8.190 nan 0.000 0.467 69 N N 5.405 123.863 118.700 -0.403 0.000 2.719 69 N HA 0.178 4.918 4.740 -0.000 0.000 0.243 69 N C -0.494 174.885 175.510 -0.218 0.000 1.104 69 N CA -0.534 52.376 53.050 -0.234 0.000 0.981 69 N CB 0.147 38.611 38.487 -0.039 0.000 1.290 69 N HN 0.598 nan 8.380 nan 0.000 0.513 70 W N 2.834 124.082 121.300 -0.087 0.000 2.295 70 W HA 0.095 4.750 4.660 -0.009 0.000 0.335 70 W C 1.331 177.741 176.519 -0.182 0.000 1.351 70 W CA -0.717 56.498 57.345 -0.217 0.000 1.273 70 W CB 0.681 29.844 29.460 -0.496 0.000 1.214 70 W HN 0.195 nan 8.180 nan 0.000 0.563 71 K N 2.921 123.429 120.400 0.179 0.000 2.358 71 K HA 0.097 4.417 4.320 -0.000 0.000 0.197 71 K C 0.593 177.313 176.600 0.201 0.000 1.025 71 K CA 0.124 56.512 56.287 0.169 0.000 1.104 71 K CB -0.186 32.438 32.500 0.208 0.000 0.855 71 K HN 0.609 nan 8.250 nan 0.000 0.531 72 F N -0.960 119.086 119.950 0.160 0.000 2.729 72 F HA 0.381 4.907 4.527 -0.001 0.000 0.315 72 F C 0.255 176.085 175.800 0.050 0.000 1.102 72 F CA -0.905 57.147 58.000 0.086 0.000 1.204 72 F CB 0.159 39.198 39.000 0.066 0.000 1.052 72 F HN -0.143 nan 8.300 nan 0.000 0.551 73 S N -0.896 114.621 115.700 -0.305 0.000 2.656 73 S HA 0.371 4.841 4.470 -0.000 0.000 0.273 73 S C -0.116 174.415 174.600 -0.116 0.000 1.168 73 S CA -0.744 57.327 58.200 -0.215 0.000 0.817 73 S CB 1.447 64.416 63.200 -0.385 0.000 1.146 73 S HN 0.216 nan 8.310 nan 0.000 0.475 74 E N 0.645 120.803 120.200 -0.070 0.000 2.489 74 E HA 0.201 4.551 4.350 -0.000 0.000 0.193 74 E C -0.003 176.593 176.600 -0.007 0.000 1.057 74 E CA 0.016 56.400 56.400 -0.027 0.000 0.866 74 E CB 0.316 30.004 29.700 -0.020 0.000 0.916 74 E HN 0.508 nan 8.360 nan 0.000 0.500 75 S N 0.379 116.072 115.700 -0.012 0.000 2.645 75 S HA 0.321 4.791 4.470 -0.000 0.000 0.266 75 S C 0.166 174.910 174.600 0.241 0.000 1.258 75 S CA -0.349 57.888 58.200 0.061 0.000 0.990 75 S CB 1.570 64.751 63.200 -0.032 0.000 0.967 75 S HN -0.042 nan 8.310 nan 0.000 0.556 76 T N 1.639 116.321 114.554 0.213 0.000 2.893 76 T HA 0.567 4.917 4.350 -0.000 0.000 0.293 76 T C -0.729 174.087 174.700 0.193 0.000 1.027 76 T CA -0.550 61.645 62.100 0.159 0.000 0.988 76 T CB 1.779 70.670 68.868 0.037 0.000 1.043 76 T HN 0.505 nan 8.240 nan 0.000 0.461 77 T N 2.151 116.782 114.554 0.128 0.000 2.856 77 T HA 0.694 5.044 4.350 -0.000 0.000 0.283 77 T C -0.215 174.474 174.700 -0.018 0.000 1.008 77 T CA -0.705 61.451 62.100 0.094 0.000 0.997 77 T CB 1.365 70.353 68.868 0.200 0.000 0.992 77 T HN 0.619 nan 8.240 nan 0.000 0.454 78 V N 0.378 120.257 119.914 -0.057 0.000 2.628 78 V HA 0.872 4.991 4.120 -0.000 0.000 0.306 78 V C -1.342 174.639 176.094 -0.189 0.000 1.045 78 V CA -1.006 61.258 62.300 -0.061 0.000 0.905 78 V CB 1.205 33.006 31.823 -0.038 0.000 0.997 78 V HN 0.721 nan 8.190 nan 0.000 0.436 79 F N 1.446 121.186 119.950 -0.350 0.000 2.532 79 F HA 0.825 5.369 4.527 0.029 0.000 0.321 79 F C 0.416 175.990 175.800 -0.377 0.000 1.089 79 F CA -0.329 57.449 58.000 -0.371 0.000 0.926 79 F CB 2.467 40.958 39.000 -0.849 0.000 1.168 79 F HN 0.791 nan 8.300 nan 0.000 0.459 80 T N 0.934 115.434 114.554 -0.090 0.000 2.916 80 T HA 0.828 5.178 4.350 -0.000 0.000 0.305 80 T C -0.493 173.984 174.700 -0.372 0.000 1.119 80 T CA -0.159 61.779 62.100 -0.269 0.000 1.008 80 T CB 1.562 70.318 68.868 -0.187 0.000 1.129 80 T HN 1.026 nan 8.240 nan 0.000 0.480 81 G N 1.661 109.972 108.800 -0.815 0.000 2.435 81 G HA2 0.517 4.477 3.960 -0.000 0.000 0.296 81 G HA3 0.517 4.477 3.960 -0.000 0.000 0.296 81 G C -1.925 172.488 174.900 -0.812 0.000 1.240 81 G CA -0.506 44.214 45.100 -0.634 0.000 0.872 81 G HN 0.795 nan 8.290 nan 0.000 0.480 82 Q N -1.317 118.266 119.800 -0.361 0.000 2.359 82 Q HA 0.526 4.866 4.340 -0.000 0.000 0.274 82 Q C -1.365 174.578 176.000 -0.095 0.000 1.074 82 Q CA -0.710 54.910 55.803 -0.306 0.000 0.810 82 Q CB 2.549 30.920 28.738 -0.612 0.000 1.342 82 Q HN 0.733 nan 8.270 nan 0.000 0.427 83 c N 5.303 123.882 118.600 -0.036 0.000 2.227 83 c HA 0.540 5.110 4.570 -0.000 0.000 0.333 83 c C -0.850 173.151 174.090 -0.148 0.000 1.145 83 c CA -0.416 55.905 56.329 -0.014 0.000 1.643 83 c CB -1.669 40.830 42.510 -0.017 0.000 2.185 83 c HN 0.685 nan 8.230 nan 0.000 0.497 84 F N 5.482 125.516 119.950 0.139 0.000 2.399 84 F HA 0.566 5.091 4.527 -0.003 0.000 0.328 84 F C 0.661 176.530 175.800 0.115 0.000 1.084 84 F CA -0.969 57.100 58.000 0.114 0.000 1.053 84 F CB 0.792 39.854 39.000 0.103 0.000 1.209 84 F HN 0.222 nan 8.300 nan 0.000 0.502 85 I N 2.685 123.447 120.570 0.320 0.000 2.312 85 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 85 I C 0.037 176.272 176.117 0.196 0.000 1.031 85 I CA -0.677 60.754 61.300 0.218 0.000 1.293 85 I CB 0.056 38.145 38.000 0.148 0.000 1.403 85 I HN 0.570 nan 8.210 nan 0.000 0.484 86 D N 7.181 127.671 120.400 0.150 0.000 2.398 86 D HA 0.115 4.755 4.640 -0.000 0.000 0.264 86 D C 0.930 177.262 176.300 0.053 0.000 1.263 86 D CA -0.292 53.753 54.000 0.075 0.000 1.037 86 D CB 0.762 41.601 40.800 0.065 0.000 1.101 86 D HN 0.290 nan 8.370 nan 0.000 0.551 87 R N -0.740 119.776 120.500 0.026 0.000 2.189 87 R HA -0.002 4.337 4.340 -0.000 0.000 0.223 87 R C 0.974 177.291 176.300 0.028 0.000 1.092 87 R CA 0.539 56.653 56.100 0.022 0.000 0.989 87 R CB -0.451 29.854 30.300 0.008 0.000 0.876 87 R HN 0.490 nan 8.270 nan 0.000 0.457 88 N N -0.226 118.494 118.700 0.033 0.000 2.422 88 N HA -0.004 4.736 4.740 -0.000 0.000 0.181 88 N C 1.066 176.599 175.510 0.037 0.000 1.080 88 N CA 1.003 54.072 53.050 0.032 0.000 0.893 88 N CB 0.735 39.241 38.487 0.032 0.000 0.973 88 N HN 0.391 nan 8.380 nan 0.000 0.456 89 G N 1.069 109.899 108.800 0.050 0.000 2.141 89 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.231 89 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.231 89 G C 0.110 175.047 174.900 0.060 0.000 0.984 89 G CA 0.180 45.312 45.100 0.053 0.000 0.660 89 G HN 0.427 nan 8.290 nan 0.000 0.525 90 K N 0.770 121.212 120.400 0.071 0.000 2.144 90 K HA 0.524 4.844 4.320 -0.000 0.000 0.270 90 K C 0.287 176.967 176.600 0.134 0.000 1.005 90 K CA -0.500 55.836 56.287 0.082 0.000 0.932 90 K CB 0.550 33.096 32.500 0.077 0.000 1.021 90 K HN 0.320 nan 8.250 nan 0.000 0.462 91 E N 1.490 121.786 120.200 0.161 0.000 2.301 91 E HA 0.247 4.597 4.350 -0.000 0.000 0.275 91 E C -1.039 175.782 176.600 0.368 0.000 1.030 91 E CA -0.778 55.782 56.400 0.268 0.000 0.852 91 E CB 1.538 31.429 29.700 0.318 0.000 1.060 91 E HN 0.383 nan 8.360 nan 0.000 0.401 92 V N 0.403 120.543 119.914 0.376 0.000 2.733 92 V HA 0.456 4.576 4.120 -0.000 0.000 0.306 92 V C -0.824 175.466 176.094 0.326 0.000 1.084 92 V CA -1.090 61.435 62.300 0.374 0.000 0.905 92 V CB 1.186 33.190 31.823 0.301 0.000 1.010 92 V HN 0.500 nan 8.190 nan 0.000 0.424 93 L N 4.208 125.569 121.223 0.230 0.000 2.257 93 L HA 0.601 4.941 4.340 -0.000 0.000 0.290 93 L C 0.116 177.231 176.870 0.408 0.000 1.044 93 L CA -0.549 54.429 54.840 0.230 0.000 0.810 93 L CB 1.194 43.217 42.059 -0.060 0.000 1.193 93 L HN 0.575 nan 8.230 nan 0.000 0.425 94 K N 3.272 123.928 120.400 0.425 0.000 2.240 94 K HA 0.486 4.805 4.320 -0.000 0.000 0.271 94 K C -0.034 176.747 176.600 0.302 0.000 1.018 94 K CA -0.267 56.242 56.287 0.370 0.000 0.874 94 K CB 1.992 34.732 32.500 0.400 0.000 1.098 94 K HN 0.722 nan 8.250 nan 0.000 0.458 95 T N 0.054 114.810 114.554 0.336 0.000 2.906 95 T HA 0.705 5.055 4.350 -0.000 0.000 0.295 95 T C -0.035 174.805 174.700 0.232 0.000 1.075 95 T CA -0.947 61.336 62.100 0.305 0.000 1.005 95 T CB 1.542 70.773 68.868 0.605 0.000 1.136 95 T HN 0.361 nan 8.240 nan 0.000 0.498 96 M N 2.092 121.755 119.600 0.106 0.000 2.591 96 M HA 0.630 5.110 4.480 -0.000 0.000 0.306 96 M C -1.262 175.002 176.300 -0.060 0.000 1.190 96 M CA -0.809 54.452 55.300 -0.064 0.000 0.889 96 M CB 2.591 35.105 32.600 -0.143 0.000 1.728 96 M HN 0.835 nan 8.290 nan 0.000 0.458 97 W N 1.640 122.805 121.300 -0.225 0.000 3.031 97 W HA 0.764 5.398 4.660 -0.043 0.000 0.337 97 W C -2.662 173.688 176.519 -0.281 0.000 1.187 97 W CA -0.995 56.080 57.345 -0.451 0.000 1.166 97 W CB 0.810 29.702 29.460 -0.947 0.000 1.437 97 W HN 0.511 nan 8.180 nan 0.000 0.551 98 L N 3.654 124.940 121.223 0.106 0.000 2.356 98 L HA 0.396 4.735 4.340 -0.000 0.000 0.277 98 L C -0.674 176.330 176.870 0.223 0.000 0.996 98 L CA -1.046 53.876 54.840 0.137 0.000 0.822 98 L CB 1.781 43.849 42.059 0.016 0.000 1.256 98 L HN 0.292 nan 8.230 nan 0.000 0.413 99 L N 4.363 125.782 121.223 0.327 0.000 2.262 99 L HA 0.504 4.844 4.340 -0.000 0.000 0.288 99 L C -0.236 176.694 176.870 0.099 0.000 1.035 99 L CA -0.298 54.647 54.840 0.175 0.000 0.820 99 L CB 0.957 43.088 42.059 0.120 0.000 1.204 99 L HN 0.504 nan 8.230 nan 0.000 0.424 100 R N 3.388 123.930 120.500 0.070 0.000 2.207 100 R HA 0.568 4.908 4.340 -0.000 0.000 0.334 100 R C -0.716 175.591 176.300 0.012 0.000 1.013 100 R CA 0.002 56.120 56.100 0.030 0.000 0.858 100 R CB 0.720 31.035 30.300 0.026 0.000 1.094 100 R HN 0.771 nan 8.270 nan 0.000 0.457 101 S N 1.890 117.577 115.700 -0.022 0.000 2.610 101 S HA 0.249 4.719 4.470 -0.000 0.000 0.273 101 S C -0.447 174.128 174.600 -0.041 0.000 1.274 101 S CA -0.573 57.601 58.200 -0.043 0.000 1.023 101 S CB 1.370 64.530 63.200 -0.066 0.000 0.962 101 S HN 0.673 nan 8.310 nan 0.000 0.523 102 S N 1.626 117.303 115.700 -0.039 0.000 2.528 102 S HA 0.446 4.916 4.470 -0.000 0.000 0.277 102 S C -0.217 174.355 174.600 -0.046 0.000 1.297 102 S CA -0.755 57.425 58.200 -0.034 0.000 1.052 102 S CB -0.295 62.890 63.200 -0.025 0.000 0.917 102 S HN 0.601 nan 8.310 nan 0.000 0.492 103 V N 3.579 123.466 119.914 -0.045 0.000 2.919 103 V HA 0.622 4.742 4.120 -0.000 0.000 0.316 103 V C 0.573 176.651 176.094 -0.027 0.000 1.077 103 V CA -0.919 61.352 62.300 -0.049 0.000 0.977 103 V CB 1.753 33.532 31.823 -0.073 0.000 1.039 103 V HN 0.799 nan 8.190 nan 0.000 0.441 104 N N 1.004 119.692 118.700 -0.020 0.000 2.376 104 N HA 0.074 4.814 4.740 -0.000 0.000 0.177 104 N C -0.152 175.357 175.510 -0.002 0.000 1.024 104 N CA 1.093 54.138 53.050 -0.009 0.000 0.893 104 N CB 0.133 38.617 38.487 -0.005 0.000 0.980 104 N HN 0.991 nan 8.380 nan 0.000 0.439 105 D N -0.858 119.542 120.400 0.001 0.000 2.780 105 D HA 0.256 4.895 4.640 -0.000 0.000 0.242 105 D C 0.728 177.039 176.300 0.019 0.000 1.135 105 D CA -0.564 53.444 54.000 0.013 0.000 0.859 105 D CB 1.931 42.745 40.800 0.022 0.000 1.530 105 D HN -0.165 nan 8.370 nan 0.000 0.493 106 I N 2.720 123.306 120.570 0.025 0.000 2.454 106 I HA -0.039 4.131 4.170 -0.000 0.000 0.254 106 I C 1.792 177.949 176.117 0.066 0.000 1.156 106 I CA 1.371 62.692 61.300 0.035 0.000 1.433 106 I CB 0.060 38.078 38.000 0.031 0.000 1.082 106 I HN 0.642 nan 8.210 nan 0.000 0.432 107 G N -0.280 108.566 108.800 0.078 0.000 2.498 107 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 107 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 107 G C 1.031 176.063 174.900 0.220 0.000 1.119 107 G CA 0.708 45.886 45.100 0.129 0.000 0.766 107 G HN 0.382 nan 8.290 nan 0.000 0.552 108 D N -0.189 120.281 120.400 0.117 0.000 2.340 108 D HA 0.048 4.688 4.640 -0.000 0.000 0.217 108 D C 1.461 177.663 176.300 -0.163 0.000 1.081 108 D CA 0.008 54.009 54.000 0.001 0.000 0.842 108 D CB 0.379 41.145 40.800 -0.057 0.000 0.934 108 D HN 0.271 nan 8.370 nan 0.000 0.511 109 D N 0.652 121.049 120.400 -0.004 0.000 2.182 109 D HA -0.178 4.462 4.640 -0.000 0.000 0.201 109 D C 2.064 178.329 176.300 -0.059 0.000 0.986 109 D CA 0.985 54.970 54.000 -0.026 0.000 0.847 109 D CB -0.063 40.764 40.800 0.044 0.000 0.942 109 D HN 0.346 nan 8.370 nan 0.000 0.467 110 W N 1.762 123.062 121.300 -0.001 0.000 2.392 110 W HA -0.128 4.542 4.660 0.016 0.000 0.279 110 W C 0.966 177.484 176.519 -0.001 0.000 1.225 110 W CA 1.091 58.435 57.345 -0.002 0.000 1.233 110 W CB -0.766 28.692 29.460 -0.003 0.000 1.122 110 W HN 0.183 nan 8.180 nan 0.000 0.561 111 K N 0.356 120.116 120.400 -1.066 0.000 2.397 111 K HA 0.537 4.857 4.320 -0.000 0.000 0.202 111 K C 1.504 177.827 176.600 -0.461 0.000 1.022 111 K CA 0.586 56.260 56.287 -1.021 0.000 1.141 111 K CB 0.126 31.610 32.500 -1.694 0.000 0.857 111 K HN -0.052 nan 8.250 nan 0.000 0.514 112 A N 0.874 123.518 122.820 -0.294 0.000 2.275 112 A HA 0.127 4.447 4.320 -0.000 0.000 0.212 112 A C 0.125 177.655 177.584 -0.089 0.000 1.201 112 A CA 0.093 52.028 52.037 -0.170 0.000 0.843 112 A CB 0.154 19.078 19.000 -0.126 0.000 0.873 112 A HN 0.230 nan 8.150 nan 0.000 0.492 113 T N 1.032 115.544 114.554 -0.070 0.000 2.833 113 T HA 0.457 4.806 4.350 -0.000 0.000 0.297 113 T C -0.253 174.448 174.700 0.001 0.000 1.015 113 T CA -0.458 61.633 62.100 -0.015 0.000 0.963 113 T CB 1.165 70.028 68.868 -0.009 0.000 0.955 113 T HN 0.373 nan 8.240 nan 0.000 0.449 114 R N 1.357 121.891 120.500 0.057 0.000 2.573 114 R HA 0.825 5.165 4.340 -0.000 0.000 0.272 114 R C -0.767 175.564 176.300 0.051 0.000 1.009 114 R CA -0.845 55.308 56.100 0.089 0.000 1.059 114 R CB 1.757 32.177 30.300 0.200 0.000 1.112 114 R HN 0.382 nan 8.270 nan 0.000 0.517 115 V N 0.520 120.316 119.914 -0.197 0.000 3.007 115 V HA 0.915 5.034 4.120 -0.000 0.000 0.311 115 V C -0.583 174.833 176.094 -1.129 0.000 1.120 115 V CA -0.077 61.865 62.300 -0.596 0.000 0.980 115 V CB 2.006 33.624 31.823 -0.342 0.000 1.033 115 V HN 0.953 nan 8.190 nan 0.000 0.429 116 G N 4.178 111.871 108.800 -1.844 0.000 2.428 116 G HA2 0.565 4.525 3.960 -0.000 0.000 0.304 116 G HA3 0.565 4.525 3.960 -0.000 0.000 0.304 116 G C -1.664 172.482 174.900 -1.257 0.000 1.303 116 G CA -0.108 44.106 45.100 -1.476 0.000 0.825 116 G HN 1.531 nan 8.290 nan 0.000 0.484 117 I N -2.482 117.837 120.570 -0.418 0.000 2.846 117 I HA 0.882 5.052 4.170 -0.000 0.000 0.307 117 I C -0.799 175.550 176.117 0.388 0.000 1.053 117 I CA -1.163 60.121 61.300 -0.026 0.000 1.050 117 I CB 2.454 40.459 38.000 0.008 0.000 1.239 117 I HN 0.488 nan 8.210 nan 0.000 0.439 118 N N 2.931 121.894 118.700 0.438 0.000 2.308 118 N HA 0.653 5.393 4.740 -0.000 0.000 0.283 118 N C -1.632 174.023 175.510 0.242 0.000 1.105 118 N CA -0.573 52.675 53.050 0.328 0.000 0.840 118 N CB 2.473 41.196 38.487 0.393 0.000 1.633 118 N HN 0.549 nan 8.380 nan 0.000 0.476 119 I N 2.301 122.915 120.570 0.073 0.000 2.378 119 I HA 0.431 4.601 4.170 -0.000 0.000 0.291 119 I C -1.045 175.085 176.117 0.022 0.000 0.992 119 I CA -0.518 60.867 61.300 0.141 0.000 1.154 119 I CB 0.726 38.804 38.000 0.130 0.000 1.315 119 I HN 0.301 nan 8.210 nan 0.000 0.448 120 F N 3.517 123.582 119.950 0.192 0.000 2.480 120 F HA 0.622 5.146 4.527 -0.004 0.000 0.329 120 F C 0.662 176.666 175.800 0.341 0.000 1.091 120 F CA -0.556 57.572 58.000 0.215 0.000 0.972 120 F CB 2.139 41.181 39.000 0.071 0.000 1.150 120 F HN 0.393 nan 8.300 nan 0.000 0.467 121 T N -0.714 114.186 114.554 0.577 0.000 2.887 121 T HA 0.575 4.925 4.350 -0.000 0.000 0.292 121 T C -0.328 174.602 174.700 0.383 0.000 1.087 121 T CA -1.322 61.082 62.100 0.507 0.000 1.009 121 T CB 1.504 70.522 68.868 0.250 0.000 1.203 121 T HN 0.481 nan 8.240 nan 0.000 0.518 122 R N 0.516 121.020 120.500 0.006 0.000 2.590 122 R HA 0.347 4.687 4.340 -0.000 0.000 0.274 122 R C 0.174 176.374 176.300 -0.167 0.000 1.061 122 R CA -0.648 55.226 56.100 -0.377 0.000 1.081 122 R CB 0.409 30.409 30.300 -0.499 0.000 0.984 122 R HN 0.543 nan 8.270 nan 0.000 0.448 123 L N 0.000 121.103 121.223 -0.200 0.000 2.949 123 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 123 L CA 0.000 54.776 54.840 -0.106 0.000 0.813 123 L CB 0.000 42.000 42.059 -0.098 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502