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 3d5c_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.011 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.008 19.000 0.014 0.000 0.831 3 R N 2.607 123.115 120.500 0.013 0.000 2.853 3 R HA 0.167 4.507 4.340 -0.000 0.000 0.238 3 R C 0.801 177.118 176.300 0.028 0.000 1.538 3 R CA -0.373 55.737 56.100 0.018 0.000 1.166 3 R CB -0.434 29.875 30.300 0.015 0.000 1.201 3 R HN 0.626 nan 8.270 nan 0.000 0.606 4 I N 1.889 122.480 120.570 0.035 0.000 2.104 4 I HA -0.161 4.009 4.170 -0.000 0.000 0.218 4 I C 1.449 177.599 176.117 0.054 0.000 1.048 4 I CA 0.937 62.267 61.300 0.049 0.000 1.344 4 I CB -1.224 36.813 38.000 0.061 0.000 1.116 4 I HN 0.403 nan 8.210 nan 0.000 0.392 5 A N 0.710 123.570 122.820 0.066 0.000 3.030 5 A HA 0.439 4.759 4.320 -0.000 0.000 0.273 5 A C 1.430 179.048 177.584 0.055 0.000 1.841 5 A CA 0.654 52.734 52.037 0.071 0.000 1.479 5 A CB -1.337 17.719 19.000 0.093 0.000 1.048 5 A HN 0.893 nan 8.150 nan 0.000 0.612 6 G N 0.156 108.982 108.800 0.043 0.000 5.206 6 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.328 6 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.328 6 G C 1.146 176.061 174.900 0.026 0.000 1.382 6 G CA 0.858 45.977 45.100 0.031 0.000 0.994 6 G HN 1.103 nan 8.290 nan 0.000 0.800 7 V N 1.856 121.786 119.914 0.026 0.000 3.212 7 V HA 0.260 4.380 4.120 -0.000 0.000 0.244 7 V C 1.112 177.220 176.094 0.023 0.000 1.151 7 V CA 1.254 63.566 62.300 0.019 0.000 1.119 7 V CB 0.224 32.054 31.823 0.012 0.000 0.838 7 V HN 0.566 nan 8.190 nan 0.000 0.470 8 E N 1.095 121.316 120.200 0.035 0.000 2.417 8 E HA 0.210 4.560 4.350 -0.000 0.000 0.261 8 E C -0.643 175.973 176.600 0.027 0.000 1.000 8 E CA 0.346 56.771 56.400 0.041 0.000 0.919 8 E CB 0.527 30.270 29.700 0.071 0.000 0.955 8 E HN 0.421 nan 8.360 nan 0.000 0.455 9 I N 5.295 125.868 120.570 0.006 0.000 2.782 9 I HA 0.168 4.338 4.170 -0.000 0.000 0.279 9 I C -2.081 174.008 176.117 -0.046 0.000 1.247 9 I CA -1.751 59.543 61.300 -0.010 0.000 1.062 9 I CB 0.934 38.928 38.000 -0.011 0.000 1.421 9 I HN 0.256 nan 8.210 nan 0.000 0.558 10 P HA 0.193 nan 4.420 nan 0.000 0.241 10 P C -0.079 177.156 177.300 -0.108 0.000 1.760 10 P CA 0.011 63.025 63.100 -0.143 0.000 1.081 10 P CB 0.005 31.641 31.700 -0.106 0.000 1.975 11 R N 1.734 122.177 120.500 -0.095 0.000 2.577 11 R HA 0.210 4.550 4.340 -0.000 0.000 0.269 11 R C 0.661 176.920 176.300 -0.068 0.000 1.084 11 R CA -0.706 55.357 56.100 -0.062 0.000 1.163 11 R CB 0.242 30.516 30.300 -0.044 0.000 1.100 11 R HN 0.244 nan 8.270 nan 0.000 0.547 12 N N 1.464 120.140 118.700 -0.041 0.000 2.688 12 N HA -0.218 4.522 4.740 -0.000 0.000 0.258 12 N C -0.808 174.680 175.510 -0.036 0.000 1.016 12 N CA 1.274 54.305 53.050 -0.032 0.000 0.747 12 N CB -0.675 37.794 38.487 -0.030 0.000 0.895 12 N HN 0.575 nan 8.380 nan 0.000 0.543 13 K N -0.744 119.639 120.400 -0.029 0.000 2.735 13 K HA 0.214 4.534 4.320 -0.000 0.000 0.295 13 K C -0.870 175.734 176.600 0.006 0.000 1.052 13 K CA -0.834 55.443 56.287 -0.016 0.000 0.853 13 K CB 1.086 33.562 32.500 -0.040 0.000 1.535 13 K HN -0.041 nan 8.250 nan 0.000 0.383 14 R N 1.543 122.059 120.500 0.027 0.000 2.481 14 R HA -0.054 4.286 4.340 -0.000 0.000 0.291 14 R C 1.409 177.738 176.300 0.049 0.000 0.934 14 R CA 0.721 56.846 56.100 0.041 0.000 1.116 14 R CB -0.282 30.051 30.300 0.055 0.000 0.895 14 R HN 0.576 nan 8.270 nan 0.000 0.410 15 V N 0.991 120.931 119.914 0.044 0.000 2.287 15 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 15 V C 1.937 178.075 176.094 0.073 0.000 1.053 15 V CA 2.098 64.429 62.300 0.052 0.000 1.027 15 V CB -0.584 31.266 31.823 0.046 0.000 0.646 15 V HN 0.702 nan 8.190 nan 0.000 0.447 16 D N 1.601 122.043 120.400 0.071 0.000 2.077 16 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 16 D C 2.070 178.426 176.300 0.095 0.000 0.989 16 D CA 2.123 56.171 54.000 0.079 0.000 0.831 16 D CB -1.226 39.612 40.800 0.063 0.000 0.979 16 D HN 0.397 nan 8.370 nan 0.000 0.449 17 V N 1.334 121.309 119.914 0.101 0.000 2.594 17 V HA -0.164 3.956 4.120 -0.000 0.000 0.253 17 V C 2.813 179.067 176.094 0.266 0.000 1.069 17 V CA 1.551 63.935 62.300 0.140 0.000 1.082 17 V CB -1.108 30.801 31.823 0.143 0.000 0.680 17 V HN 0.413 nan 8.190 nan 0.000 0.469 18 A N -0.004 122.941 122.820 0.209 0.000 1.940 18 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 18 A C 2.118 179.855 177.584 0.255 0.000 1.176 18 A CA 1.495 53.650 52.037 0.197 0.000 0.631 18 A CB -0.415 18.620 19.000 0.059 0.000 0.814 18 A HN 0.412 nan 8.150 nan 0.000 0.446 19 L N -0.115 121.214 121.223 0.178 0.000 2.291 19 L HA -0.088 4.252 4.340 -0.000 0.000 0.214 19 L C 2.465 179.406 176.870 0.119 0.000 1.120 19 L CA 1.991 56.919 54.840 0.146 0.000 0.799 19 L CB -1.908 40.227 42.059 0.127 0.000 0.925 19 L HN 0.371 nan 8.230 nan 0.000 0.446 20 T N -0.966 113.651 114.554 0.106 0.000 2.759 20 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 20 T C 1.761 176.428 174.700 -0.055 0.000 1.042 20 T CA 1.288 63.373 62.100 -0.025 0.000 1.140 20 T CB -0.304 68.499 68.868 -0.109 0.000 0.864 20 T HN 0.228 nan 8.240 nan 0.000 0.455 21 Y N 1.073 121.380 120.300 0.011 0.000 2.274 21 Y HA 0.042 4.592 4.550 -0.000 0.000 0.290 21 Y C 1.174 177.100 175.900 0.043 0.000 1.145 21 Y CA -0.226 57.890 58.100 0.026 0.000 1.203 21 Y CB -0.448 38.030 38.460 0.030 0.000 0.984 21 Y HN 0.145 nan 8.280 nan 0.000 0.533 22 I N 1.195 121.878 120.570 0.189 0.000 2.742 22 I HA -0.235 3.935 4.170 -0.000 0.000 0.287 22 I C 0.232 176.407 176.117 0.097 0.000 1.186 22 I CA -0.386 60.998 61.300 0.139 0.000 1.417 22 I CB -1.138 36.930 38.000 0.113 0.000 1.377 22 I HN 0.158 nan 8.210 nan 0.000 0.556 23 Y N 5.736 126.047 120.300 0.018 0.000 2.632 23 Y HA 0.299 4.849 4.550 -0.000 0.000 0.329 23 Y C 1.401 177.276 175.900 -0.041 0.000 1.174 23 Y CA 1.435 59.527 58.100 -0.013 0.000 1.469 23 Y CB 0.511 38.970 38.460 -0.003 0.000 1.242 23 Y HN 0.879 nan 8.280 nan 0.000 0.540 24 G N 5.061 113.523 108.800 -0.563 0.000 2.175 24 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 24 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 24 G C -0.495 174.170 174.900 -0.391 0.000 0.982 24 G CA 0.051 44.890 45.100 -0.435 0.000 0.641 24 G HN 0.519 nan 8.290 nan 0.000 0.527 25 I N 0.837 121.236 120.570 -0.285 0.000 2.498 25 I HA 0.737 4.907 4.170 -0.000 0.000 0.290 25 I C 0.779 176.784 176.117 -0.187 0.000 1.032 25 I CA -0.184 60.965 61.300 -0.252 0.000 1.073 25 I CB 1.018 38.964 38.000 -0.091 0.000 1.251 25 I HN 0.240 nan 8.210 nan 0.000 0.426 26 G N 3.912 112.597 108.800 -0.192 0.000 3.243 26 G HA2 0.378 4.338 3.960 -0.000 0.000 0.248 26 G HA3 0.378 4.338 3.960 -0.000 0.000 0.248 26 G C 0.456 175.304 174.900 -0.087 0.000 1.267 26 G CA -0.216 44.799 45.100 -0.142 0.000 0.906 26 G HN 0.468 nan 8.290 nan 0.000 0.592 27 K N -0.439 119.916 120.400 -0.075 0.000 2.044 27 K HA -0.031 4.289 4.320 -0.000 0.000 0.210 27 K C 2.556 179.143 176.600 -0.021 0.000 1.049 27 K CA 2.549 58.813 56.287 -0.038 0.000 0.927 27 K CB -0.668 31.808 32.500 -0.039 0.000 0.713 27 K HN 0.438 nan 8.250 nan 0.000 0.443 28 A N 0.722 123.515 122.820 -0.044 0.000 1.841 28 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 28 A C 2.035 179.623 177.584 0.007 0.000 1.195 28 A CA 1.616 53.639 52.037 -0.023 0.000 0.611 28 A CB -0.511 18.459 19.000 -0.049 0.000 0.835 28 A HN 0.342 nan 8.150 nan 0.000 0.443 29 R N -0.307 120.149 120.500 -0.074 0.000 2.357 29 R HA 0.046 4.386 4.340 -0.000 0.000 0.202 29 R C 1.986 178.379 176.300 0.155 0.000 1.047 29 R CA 0.612 56.693 56.100 -0.031 0.000 1.034 29 R CB -0.291 29.684 30.300 -0.542 0.000 0.875 29 R HN 0.549 nan 8.270 nan 0.000 0.473 30 A N 1.355 124.227 122.820 0.087 0.000 1.911 30 A HA -0.081 4.239 4.320 -0.000 0.000 0.212 30 A C 1.769 179.430 177.584 0.128 0.000 1.189 30 A CA 0.734 52.840 52.037 0.114 0.000 0.639 30 A CB 0.045 19.087 19.000 0.069 0.000 0.839 30 A HN 0.139 nan 8.150 nan 0.000 0.449 31 K N -0.031 120.429 120.400 0.100 0.000 2.057 31 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 31 K C 2.025 178.698 176.600 0.122 0.000 1.050 31 K CA 1.187 57.529 56.287 0.091 0.000 0.935 31 K CB -0.107 32.432 32.500 0.065 0.000 0.715 31 K HN 0.441 nan 8.250 nan 0.000 0.439 32 E N 1.451 121.757 120.200 0.175 0.000 2.085 32 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 32 E C 1.941 178.686 176.600 0.242 0.000 0.994 32 E CA 1.421 57.955 56.400 0.224 0.000 0.801 32 E CB -0.030 29.884 29.700 0.358 0.000 0.743 32 E HN 0.287 nan 8.360 nan 0.000 0.453 33 A N 1.169 124.177 122.820 0.313 0.000 1.902 33 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 33 A C 2.433 180.104 177.584 0.144 0.000 1.181 33 A CA 1.265 53.513 52.037 0.351 0.000 0.623 33 A CB -0.627 18.599 19.000 0.377 0.000 0.818 33 A HN 0.299 nan 8.150 nan 0.000 0.443 34 L N -0.822 120.468 121.223 0.112 0.000 2.156 34 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 34 L C 1.859 178.739 176.870 0.016 0.000 1.095 34 L CA 1.137 56.008 54.840 0.052 0.000 0.770 34 L CB -0.600 41.492 42.059 0.056 0.000 0.914 34 L HN 0.428 nan 8.230 nan 0.000 0.439 35 E N 0.103 120.322 120.200 0.031 0.000 2.463 35 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 35 E C 0.935 177.518 176.600 -0.028 0.000 1.083 35 E CA 0.079 56.485 56.400 0.010 0.000 0.872 35 E CB 0.326 30.046 29.700 0.033 0.000 0.966 35 E HN 0.251 nan 8.360 nan 0.000 0.491 36 K N -0.274 120.078 120.400 -0.080 0.000 2.477 36 K HA 0.072 4.392 4.320 -0.000 0.000 0.208 36 K C 0.988 177.398 176.600 -0.316 0.000 1.117 36 K CA 0.536 56.701 56.287 -0.203 0.000 1.039 36 K CB 1.460 33.800 32.500 -0.266 0.000 0.937 36 K HN 0.095 nan 8.250 nan 0.000 0.570 37 T N -3.321 111.105 114.554 -0.213 0.000 3.262 37 T HA 0.206 4.556 4.350 -0.000 0.000 0.300 37 T C 0.872 175.518 174.700 -0.091 0.000 0.959 37 T CA 0.221 62.210 62.100 -0.185 0.000 0.936 37 T CB 0.546 69.306 68.868 -0.181 0.000 1.169 37 T HN 0.168 nan 8.240 nan 0.000 0.532 38 G N 2.464 111.223 108.800 -0.068 0.000 2.371 38 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.299 38 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.299 38 G C -0.180 174.708 174.900 -0.021 0.000 1.014 38 G CA -0.002 45.076 45.100 -0.038 0.000 1.097 38 G HN 0.594 nan 8.290 nan 0.000 0.512 39 I N -0.043 120.521 120.570 -0.010 0.000 2.441 39 I HA 0.316 4.486 4.170 -0.000 0.000 0.295 39 I C 0.224 176.350 176.117 0.013 0.000 0.994 39 I CA -1.753 59.550 61.300 0.005 0.000 1.144 39 I CB 1.714 39.724 38.000 0.016 0.000 1.314 39 I HN 0.194 nan 8.210 nan 0.000 0.445 40 N N 7.666 126.374 118.700 0.013 0.000 2.444 40 N HA 0.314 5.054 4.740 -0.000 0.000 0.271 40 N C -1.864 173.659 175.510 0.023 0.000 1.069 40 N CA -1.635 51.425 53.050 0.016 0.000 0.965 40 N CB 1.523 40.017 38.487 0.011 0.000 1.092 40 N HN 0.222 nan 8.380 nan 0.000 0.476 41 P HA -0.145 nan 4.420 nan 0.000 0.217 41 P C 0.549 177.867 177.300 0.029 0.000 1.148 41 P CA 1.209 64.329 63.100 0.032 0.000 0.828 41 P CB 0.187 31.906 31.700 0.031 0.000 0.783 42 A N -0.287 122.546 122.820 0.022 0.000 1.835 42 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 42 A C 1.193 178.788 177.584 0.018 0.000 1.199 42 A CA 1.995 54.044 52.037 0.019 0.000 0.615 42 A CB -2.128 16.881 19.000 0.015 0.000 0.838 42 A HN 0.335 nan 8.150 nan 0.000 0.444 43 T N 0.395 114.959 114.554 0.016 0.000 2.891 43 T HA 0.244 4.594 4.350 -0.000 0.000 0.296 43 T C 0.339 175.048 174.700 0.016 0.000 1.025 43 T CA -0.331 61.778 62.100 0.014 0.000 1.149 43 T CB 0.167 69.042 68.868 0.012 0.000 1.007 43 T HN 0.384 nan 8.240 nan 0.000 0.528 44 R N 2.500 123.007 120.500 0.012 0.000 2.531 44 R HA 0.363 4.703 4.340 -0.000 0.000 0.260 44 R C 1.567 177.873 176.300 0.009 0.000 1.144 44 R CA -0.860 55.246 56.100 0.010 0.000 1.171 44 R CB -0.008 30.295 30.300 0.005 0.000 1.199 44 R HN 0.552 nan 8.270 nan 0.000 0.594 45 V N 1.190 121.107 119.914 0.005 0.000 3.129 45 V HA -0.117 4.003 4.120 -0.000 0.000 0.259 45 V C 1.909 178.003 176.094 0.000 0.000 1.116 45 V CA 1.337 63.640 62.300 0.005 0.000 1.127 45 V CB -0.731 31.092 31.823 0.000 0.000 0.742 45 V HN 0.706 nan 8.190 nan 0.000 0.474 46 K N 1.940 122.339 120.400 -0.002 0.000 2.589 46 K HA -0.051 4.269 4.320 -0.000 0.000 0.192 46 K C -0.515 176.085 176.600 -0.000 0.000 1.029 46 K CA 1.038 57.323 56.287 -0.003 0.000 1.031 46 K CB -0.246 32.251 32.500 -0.005 0.000 0.821 46 K HN 0.635 nan 8.250 nan 0.000 0.502 47 D N 0.839 121.240 120.400 0.002 0.000 2.881 47 D HA 0.164 4.804 4.640 -0.000 0.000 0.238 47 D C -0.592 175.711 176.300 0.005 0.000 1.368 47 D CA -0.545 53.457 54.000 0.003 0.000 0.871 47 D CB -0.355 40.447 40.800 0.003 0.000 1.516 47 D HN 0.301 nan 8.370 nan 0.000 0.544 48 L N -2.246 118.981 121.223 0.006 0.000 2.424 48 L HA 0.868 5.208 4.340 -0.000 0.000 0.258 48 L C -0.690 176.184 176.870 0.006 0.000 0.995 48 L CA -0.846 53.998 54.840 0.007 0.000 0.821 48 L CB 2.237 44.302 42.059 0.011 0.000 1.383 48 L HN -0.078 nan 8.230 nan 0.000 0.410 49 T N 0.720 115.277 114.554 0.005 0.000 2.932 49 T HA 0.052 4.402 4.350 -0.000 0.000 0.312 49 T C 0.880 175.583 174.700 0.006 0.000 1.071 49 T CA 0.073 62.176 62.100 0.004 0.000 1.128 49 T CB 1.019 69.888 68.868 0.002 0.000 0.984 49 T HN 0.784 nan 8.240 nan 0.000 0.549 50 E N 1.524 121.727 120.200 0.005 0.000 2.204 50 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 50 E C 2.192 178.796 176.600 0.007 0.000 0.990 50 E CA 1.120 57.524 56.400 0.006 0.000 0.821 50 E CB -0.312 29.391 29.700 0.005 0.000 0.750 50 E HN 0.707 nan 8.360 nan 0.000 0.477 51 A N 0.886 123.709 122.820 0.005 0.000 1.898 51 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 51 A C 1.922 179.509 177.584 0.005 0.000 1.183 51 A CA 1.109 53.148 52.037 0.003 0.000 0.622 51 A CB -0.239 18.761 19.000 -0.001 0.000 0.824 51 A HN 0.153 nan 8.150 nan 0.000 0.444 52 E N -0.173 120.030 120.200 0.005 0.000 2.204 52 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 52 E C 1.886 178.497 176.600 0.018 0.000 0.989 52 E CA 0.893 57.297 56.400 0.007 0.000 0.824 52 E CB -0.175 29.529 29.700 0.006 0.000 0.756 52 E HN 0.433 nan 8.360 nan 0.000 0.477 53 V N 0.763 120.688 119.914 0.018 0.000 2.216 53 V HA -0.265 3.855 4.120 -0.000 0.000 0.242 53 V C 2.339 178.452 176.094 0.033 0.000 1.042 53 V CA 1.597 63.912 62.300 0.025 0.000 0.991 53 V CB -0.624 31.211 31.823 0.020 0.000 0.633 53 V HN 0.125 nan 8.190 nan 0.000 0.449 54 V N 0.404 120.334 119.914 0.027 0.000 2.380 54 V HA -0.332 3.788 4.120 -0.000 0.000 0.251 54 V C 2.554 178.672 176.094 0.040 0.000 1.063 54 V CA 2.541 64.859 62.300 0.031 0.000 1.055 54 V CB -0.985 30.850 31.823 0.021 0.000 0.657 54 V HN 0.529 nan 8.190 nan 0.000 0.455 55 R N -0.249 120.269 120.500 0.030 0.000 2.088 55 R HA -0.175 4.165 4.340 -0.000 0.000 0.232 55 R C 2.410 178.748 176.300 0.063 0.000 1.136 55 R CA 2.035 58.150 56.100 0.026 0.000 0.926 55 R CB -0.421 29.878 30.300 -0.002 0.000 0.837 55 R HN 0.429 nan 8.270 nan 0.000 0.429 56 L N 1.101 122.365 121.223 0.068 0.000 2.109 56 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 56 L C 2.520 179.483 176.870 0.155 0.000 1.086 56 L CA 1.529 56.443 54.840 0.123 0.000 0.760 56 L CB -0.843 41.271 42.059 0.092 0.000 0.910 56 L HN 0.350 nan 8.230 nan 0.000 0.437 57 R N -0.162 120.399 120.500 0.102 0.000 2.082 57 R HA -0.212 4.128 4.340 -0.000 0.000 0.228 57 R C 2.169 178.519 176.300 0.083 0.000 1.140 57 R CA 1.644 57.795 56.100 0.086 0.000 0.920 57 R CB -0.295 30.040 30.300 0.059 0.000 0.828 57 R HN 0.251 nan 8.270 nan 0.000 0.430 58 E N 0.078 120.323 120.200 0.075 0.000 2.058 58 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 58 E C 1.741 178.378 176.600 0.061 0.000 0.997 58 E CA 1.423 57.858 56.400 0.058 0.000 0.801 58 E CB -0.604 29.127 29.700 0.052 0.000 0.746 58 E HN 0.373 nan 8.360 nan 0.000 0.450 59 Y N 1.411 121.694 120.300 -0.028 0.000 1.974 59 Y HA -0.318 4.232 4.550 -0.000 0.000 0.255 59 Y C 2.388 178.229 175.900 -0.098 0.000 1.125 59 Y CA 2.353 60.412 58.100 -0.070 0.000 1.085 59 Y CB -0.917 37.502 38.460 -0.069 0.000 0.957 59 Y HN -0.125 nan 8.280 nan 0.000 0.484 60 V N 1.295 121.005 119.914 -0.341 0.000 2.380 60 V HA -0.361 3.759 4.120 -0.000 0.000 0.251 60 V C 2.438 178.443 176.094 -0.149 0.000 1.063 60 V CA 2.318 64.406 62.300 -0.353 0.000 1.055 60 V CB -1.017 30.862 31.823 0.093 0.000 0.657 60 V HN 0.611 nan 8.190 nan 0.000 0.455 61 E N 0.781 120.954 120.200 -0.045 0.000 2.023 61 E HA -0.318 4.032 4.350 -0.000 0.000 0.196 61 E C 2.106 178.690 176.600 -0.026 0.000 1.003 61 E CA 1.918 58.324 56.400 0.011 0.000 0.809 61 E CB -0.233 29.482 29.700 0.025 0.000 0.755 61 E HN 0.592 nan 8.360 nan 0.000 0.449 62 N N -0.429 118.223 118.700 -0.080 0.000 2.409 62 N HA -0.060 4.680 4.740 -0.000 0.000 0.179 62 N C 1.311 176.731 175.510 -0.150 0.000 1.032 62 N CA 1.283 54.286 53.050 -0.079 0.000 0.898 62 N CB -0.140 38.314 38.487 -0.056 0.000 0.971 62 N HN 0.123 nan 8.380 nan 0.000 0.441 63 T N -0.028 114.322 114.554 -0.340 0.000 2.472 63 T HA -0.086 4.264 4.350 -0.000 0.000 0.249 63 T C 0.349 174.878 174.700 -0.284 0.000 1.205 63 T CA 1.771 63.549 62.100 -0.536 0.000 1.268 63 T CB -0.399 67.713 68.868 -1.260 0.000 0.872 63 T HN 0.391 nan 8.240 nan 0.000 0.393 64 W N 2.573 123.791 121.300 -0.137 0.000 2.485 64 W HA 0.622 5.282 4.660 0.000 0.000 0.364 64 W C -0.189 176.298 176.519 -0.054 0.000 1.171 64 W CA -2.232 55.065 57.345 -0.080 0.000 1.304 64 W CB -0.040 29.373 29.460 -0.077 0.000 1.335 64 W HN 0.176 nan 8.180 nan 0.000 0.643 65 K N 1.659 122.203 120.400 0.241 0.000 2.440 65 K HA 0.446 4.766 4.320 -0.000 0.000 0.270 65 K C -0.106 176.564 176.600 0.116 0.000 0.980 65 K CA -0.104 56.263 56.287 0.134 0.000 0.953 65 K CB 0.291 32.841 32.500 0.083 0.000 0.925 65 K HN 0.848 nan 8.250 nan 0.000 0.497 66 L N -3.518 117.776 121.223 0.118 0.000 3.133 66 L HA 0.480 4.820 4.340 -0.000 0.000 0.289 66 L C -0.543 176.441 176.870 0.190 0.000 1.012 66 L CA -1.332 53.591 54.840 0.139 0.000 1.001 66 L CB 0.705 42.845 42.059 0.134 0.000 1.580 66 L HN 0.836 nan 8.230 nan 0.000 0.373 67 E N -0.064 120.289 120.200 0.254 0.000 3.611 67 E HA -0.199 4.151 4.350 -0.000 0.000 0.238 67 E C 0.874 177.500 176.600 0.043 0.000 1.468 67 E CA 2.343 58.834 56.400 0.153 0.000 2.235 67 E CB -1.479 28.267 29.700 0.077 0.000 2.090 67 E HN 1.155 nan 8.360 nan 0.000 0.483 68 G N -0.045 108.721 108.800 -0.057 0.000 2.402 68 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 68 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 68 G C 1.104 175.983 174.900 -0.034 0.000 1.162 68 G CA 1.366 46.397 45.100 -0.114 0.000 0.777 68 G HN 0.655 nan 8.290 nan 0.000 0.539 69 E N 0.304 120.509 120.200 0.010 0.000 2.171 69 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 69 E C 2.351 178.981 176.600 0.051 0.000 0.997 69 E CA 1.005 57.420 56.400 0.026 0.000 0.810 69 E CB -0.412 29.308 29.700 0.032 0.000 0.738 69 E HN 0.478 nan 8.360 nan 0.000 0.467 70 L N 0.820 122.101 121.223 0.097 0.000 2.023 70 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 70 L C 2.965 179.930 176.870 0.158 0.000 1.073 70 L CA 1.470 56.393 54.840 0.137 0.000 0.745 70 L CB -0.168 42.010 42.059 0.199 0.000 0.900 70 L HN 0.046 nan 8.230 nan 0.000 0.435 71 R N -0.175 120.445 120.500 0.200 0.000 2.200 71 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 71 R C 2.043 178.363 176.300 0.033 0.000 1.127 71 R CA 1.203 57.377 56.100 0.123 0.000 0.989 71 R CB -0.227 29.961 30.300 -0.186 0.000 0.869 71 R HN 0.565 nan 8.270 nan 0.000 0.459 72 A N 0.441 123.269 122.820 0.014 0.000 1.930 72 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 72 A C 1.974 179.565 177.584 0.011 0.000 1.175 72 A CA 1.401 53.439 52.037 0.002 0.000 0.627 72 A CB -0.437 18.561 19.000 -0.003 0.000 0.815 72 A HN 0.543 nan 8.150 nan 0.000 0.443 73 E N -0.028 120.188 120.200 0.026 0.000 2.204 73 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 73 E C 1.800 178.410 176.600 0.016 0.000 0.989 73 E CA 1.110 57.523 56.400 0.021 0.000 0.824 73 E CB -0.090 29.627 29.700 0.028 0.000 0.756 73 E HN 0.357 nan 8.360 nan 0.000 0.477 74 V N 1.333 121.266 119.914 0.032 0.000 2.233 74 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 74 V C 2.492 178.583 176.094 -0.004 0.000 1.050 74 V CA 2.050 64.366 62.300 0.027 0.000 1.010 74 V CB -0.882 30.980 31.823 0.064 0.000 0.637 74 V HN 0.426 nan 8.190 nan 0.000 0.444 75 A N -0.315 122.502 122.820 -0.006 0.000 1.972 75 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 75 A C 2.398 179.960 177.584 -0.036 0.000 1.169 75 A CA 1.968 53.989 52.037 -0.027 0.000 0.635 75 A CB -0.739 18.250 19.000 -0.019 0.000 0.810 75 A HN 0.589 nan 8.150 nan 0.000 0.446 76 A N 0.747 123.554 122.820 -0.022 0.000 1.851 76 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 76 A C 1.897 179.463 177.584 -0.030 0.000 1.195 76 A CA 1.858 53.882 52.037 -0.021 0.000 0.622 76 A CB -0.743 18.252 19.000 -0.009 0.000 0.831 76 A HN 0.528 nan 8.150 nan 0.000 0.444 77 N N 0.043 118.725 118.700 -0.030 0.000 2.348 77 N HA -0.095 4.645 4.740 -0.000 0.000 0.185 77 N C 1.483 176.953 175.510 -0.067 0.000 1.019 77 N CA 1.375 54.403 53.050 -0.037 0.000 0.880 77 N CB -0.412 38.059 38.487 -0.027 0.000 0.965 77 N HN 0.626 nan 8.380 nan 0.000 0.437 78 I N 0.684 121.195 120.570 -0.100 0.000 2.876 78 I HA -0.098 4.072 4.170 -0.000 0.000 0.264 78 I C 1.735 177.784 176.117 -0.114 0.000 1.204 78 I CA 0.494 61.692 61.300 -0.171 0.000 1.485 78 I CB -0.032 37.810 38.000 -0.264 0.000 1.103 78 I HN 0.025 nan 8.210 nan 0.000 0.446 79 K N 0.914 121.271 120.400 -0.071 0.000 2.147 79 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 79 K C 2.224 178.801 176.600 -0.039 0.000 1.049 79 K CA 1.095 57.354 56.287 -0.047 0.000 0.936 79 K CB -0.164 32.317 32.500 -0.032 0.000 0.722 79 K HN 0.246 nan 8.250 nan 0.000 0.446 80 R N 1.291 121.768 120.500 -0.039 0.000 2.093 80 R HA 0.005 4.345 4.340 -0.000 0.000 0.224 80 R C 1.961 178.244 176.300 -0.027 0.000 1.101 80 R CA 0.658 56.742 56.100 -0.026 0.000 0.979 80 R CB -0.050 30.237 30.300 -0.020 0.000 0.877 80 R HN 0.101 nan 8.270 nan 0.000 0.441 81 L N 0.728 121.924 121.223 -0.045 0.000 2.549 81 L HA -0.062 4.278 4.340 -0.000 0.000 0.229 81 L C 2.385 179.236 176.870 -0.032 0.000 1.158 81 L CA 0.647 55.464 54.840 -0.039 0.000 0.842 81 L CB -0.235 41.779 42.059 -0.076 0.000 0.952 81 L HN 0.387 nan 8.230 nan 0.000 0.452 82 M N -0.043 119.535 119.600 -0.037 0.000 2.800 82 M HA -0.052 4.428 4.480 -0.000 0.000 0.257 82 M C 1.882 178.172 176.300 -0.018 0.000 1.309 82 M CA 0.887 56.171 55.300 -0.028 0.000 1.202 82 M CB 0.006 32.586 32.600 -0.034 0.000 1.273 82 M HN 0.218 nan 8.290 nan 0.000 0.528 83 D N 1.065 121.455 120.400 -0.017 0.000 2.190 83 D HA -0.220 4.420 4.640 -0.000 0.000 0.200 83 D C 1.551 177.847 176.300 -0.007 0.000 0.992 83 D CA 1.815 55.809 54.000 -0.011 0.000 0.854 83 D CB -0.355 40.439 40.800 -0.010 0.000 0.936 83 D HN 0.521 nan 8.370 nan 0.000 0.462 84 I N -0.825 119.742 120.570 -0.005 0.000 3.366 84 I HA 0.328 4.498 4.170 -0.000 0.000 0.267 84 I C 0.883 176.998 176.117 -0.003 0.000 1.149 84 I CA 1.488 62.788 61.300 -0.001 0.000 1.436 84 I CB 0.752 38.755 38.000 0.005 0.000 1.379 84 I HN 0.264 nan 8.210 nan 0.000 0.460 85 G N 1.945 110.744 108.800 -0.002 0.000 3.035 85 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.214 85 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.214 85 G C 0.115 175.019 174.900 0.005 0.000 1.063 85 G CA -0.357 44.738 45.100 -0.008 0.000 1.109 85 G HN 0.791 nan 8.290 nan 0.000 0.563 86 C N -0.465 118.855 119.300 0.032 0.000 2.649 86 C HA 0.582 5.042 4.460 -0.000 0.000 0.377 86 C C 1.706 176.754 174.990 0.095 0.000 1.321 86 C CA -0.579 58.487 59.018 0.081 0.000 2.368 86 C CB -0.032 27.757 27.740 0.082 0.000 2.597 86 C HN 0.544 nan 8.230 nan 0.000 0.678 87 Y N 0.737 121.051 120.300 0.024 0.000 2.241 87 Y HA -0.140 4.410 4.550 -0.000 0.000 0.286 87 Y C 2.803 178.728 175.900 0.042 0.000 1.166 87 Y CA 2.329 60.445 58.100 0.026 0.000 1.203 87 Y CB -0.370 38.100 38.460 0.017 0.000 0.977 87 Y HN 0.713 nan 8.280 nan 0.000 0.529 88 R N -1.122 119.491 120.500 0.189 0.000 2.070 88 R HA -0.127 4.213 4.340 -0.000 0.000 0.233 88 R C 2.660 179.088 176.300 0.213 0.000 1.137 88 R CA 1.279 57.480 56.100 0.169 0.000 0.945 88 R CB -1.001 29.383 30.300 0.139 0.000 0.845 88 R HN 0.399 nan 8.270 nan 0.000 0.430 89 G N 1.055 109.941 108.800 0.143 0.000 2.404 89 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.215 89 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.215 89 G C 1.436 176.417 174.900 0.134 0.000 1.174 89 G CA 0.405 45.583 45.100 0.130 0.000 0.780 89 G HN 0.122 nan 8.290 nan 0.000 0.537 90 L N 0.280 121.522 121.223 0.033 0.000 2.187 90 L HA -0.104 4.236 4.340 -0.000 0.000 0.213 90 L C 3.110 179.973 176.870 -0.012 0.000 1.100 90 L CA 0.655 55.477 54.840 -0.030 0.000 0.765 90 L CB -0.321 41.647 42.059 -0.152 0.000 0.904 90 L HN 0.112 nan 8.230 nan 0.000 0.437 91 R N -0.357 120.154 120.500 0.017 0.000 2.081 91 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 91 R C 2.073 178.333 176.300 -0.067 0.000 1.131 91 R CA 1.488 57.566 56.100 -0.037 0.000 0.960 91 R CB -1.071 29.189 30.300 -0.067 0.000 0.856 91 R HN 0.463 nan 8.270 nan 0.000 0.436 92 H N 0.150 119.212 119.070 -0.012 0.000 2.423 92 H HA 0.016 4.572 4.556 -0.000 0.000 0.297 92 H C 2.185 177.504 175.328 -0.015 0.000 1.075 92 H CA 1.196 57.238 56.048 -0.009 0.000 1.342 92 H CB 0.012 29.771 29.762 -0.005 0.000 1.395 92 H HN -0.029 nan 8.280 nan 0.000 0.530 93 R N 0.294 120.850 120.500 0.094 0.000 2.094 93 R HA -0.088 4.252 4.340 -0.000 0.000 0.239 93 R C 2.267 178.576 176.300 0.014 0.000 1.137 93 R CA 1.621 57.743 56.100 0.038 0.000 0.943 93 R CB -0.190 30.114 30.300 0.007 0.000 0.850 93 R HN 0.247 nan 8.270 nan 0.000 0.433 94 R N -1.746 118.752 120.500 -0.004 0.000 2.254 94 R HA 0.064 4.404 4.340 -0.000 0.000 0.195 94 R C 0.340 176.630 176.300 -0.016 0.000 0.957 94 R CA 0.905 56.997 56.100 -0.013 0.000 1.024 94 R CB 0.636 30.922 30.300 -0.022 0.000 0.952 94 R HN 0.449 nan 8.270 nan 0.000 0.484 95 G N 0.334 109.119 108.800 -0.025 0.000 2.192 95 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.193 95 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.193 95 G C -0.063 174.797 174.900 -0.067 0.000 0.999 95 G CA -0.231 44.845 45.100 -0.039 0.000 0.659 95 G HN 0.119 nan 8.290 nan 0.000 0.503 96 L N 2.453 123.634 121.223 -0.070 0.000 2.467 96 L HA 0.339 4.679 4.340 -0.000 0.000 0.270 96 L C -0.938 175.864 176.870 -0.115 0.000 1.205 96 L CA -1.709 53.090 54.840 -0.070 0.000 0.828 96 L CB 0.159 42.190 42.059 -0.047 0.000 1.101 96 L HN 0.011 nan 8.230 nan 0.000 0.479 97 P HA -0.023 nan 4.420 nan 0.000 0.271 97 P C 0.080 177.324 177.300 -0.094 0.000 1.244 97 P CA -0.182 62.861 63.100 -0.096 0.000 0.793 97 P CB 0.716 32.386 31.700 -0.049 0.000 0.984 98 V N 0.256 120.121 119.914 -0.083 0.000 3.271 98 V HA 0.217 4.337 4.120 -0.000 0.000 0.327 98 V C 1.170 177.270 176.094 0.010 0.000 1.389 98 V CA 0.547 62.829 62.300 -0.029 0.000 1.156 98 V CB -1.052 30.770 31.823 -0.003 0.000 1.103 98 V HN 0.434 nan 8.190 nan 0.000 0.453 99 R N 0.509 121.010 120.500 0.000 0.000 2.600 99 R HA 0.404 4.744 4.340 -0.000 0.000 0.392 99 R C 1.454 177.760 176.300 0.009 0.000 1.032 99 R CA 0.366 56.469 56.100 0.007 0.000 1.139 99 R CB 0.593 30.892 30.300 -0.001 0.000 1.400 99 R HN 0.361 nan 8.270 nan 0.000 0.566 100 G N 1.690 110.501 108.800 0.018 0.000 2.416 100 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.301 100 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.301 100 G C 0.112 175.018 174.900 0.010 0.000 0.985 100 G CA 0.786 45.900 45.100 0.024 0.000 0.934 100 G HN 0.392 nan 8.290 nan 0.000 0.513 101 Q N -0.982 118.819 119.800 0.002 0.000 2.418 101 Q HA 0.344 4.684 4.340 -0.000 0.000 0.178 101 Q C 0.982 176.981 176.000 -0.002 0.000 1.141 101 Q CA -0.542 55.259 55.803 -0.002 0.000 1.190 101 Q CB 0.296 29.030 28.738 -0.007 0.000 1.658 101 Q HN 0.132 nan 8.270 nan 0.000 0.626 102 R N 2.332 122.830 120.500 -0.004 0.000 2.853 102 R HA -0.013 4.327 4.340 -0.000 0.000 0.238 102 R C 0.926 177.223 176.300 -0.004 0.000 1.538 102 R CA 0.386 56.484 56.100 -0.003 0.000 1.166 102 R CB -0.671 29.626 30.300 -0.004 0.000 1.201 102 R HN 0.797 nan 8.270 nan 0.000 0.606 103 T N -1.672 112.881 114.554 -0.002 0.000 2.978 103 T HA -0.076 4.274 4.350 -0.000 0.000 0.262 103 T C 1.759 176.457 174.700 -0.002 0.000 1.063 103 T CA 0.236 62.334 62.100 -0.003 0.000 1.140 103 T CB 0.064 68.931 68.868 -0.001 0.000 0.886 103 T HN 0.416 nan 8.240 nan 0.000 0.470 104 R N 1.900 122.400 120.500 -0.001 0.000 2.249 104 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 104 R C 1.527 177.826 176.300 -0.002 0.000 1.121 104 R CA 1.696 57.796 56.100 -0.000 0.000 0.997 104 R CB -0.320 29.980 30.300 0.001 0.000 0.867 104 R HN 0.744 nan 8.270 nan 0.000 0.465 105 T N -2.298 112.254 114.554 -0.003 0.000 1.594 105 T HA 0.155 4.505 4.350 -0.000 0.000 0.179 105 T C 0.894 175.591 174.700 -0.005 0.000 0.686 105 T CA -0.293 61.805 62.100 -0.004 0.000 1.183 105 T CB -0.474 68.392 68.868 -0.003 0.000 3.378 105 T HN 0.148 nan 8.240 nan 0.000 0.412 106 N N 2.359 121.056 118.700 -0.005 0.000 2.125 106 N HA 0.243 4.983 4.740 -0.000 0.000 0.241 106 N C 1.170 176.674 175.510 -0.009 0.000 1.273 106 N CA 0.653 53.699 53.050 -0.007 0.000 0.947 106 N CB -1.176 37.307 38.487 -0.007 0.000 1.036 106 N HN 1.555 nan 8.380 nan 0.000 0.409 107 A N -1.671 121.143 122.820 -0.010 0.000 3.009 107 A HA -0.166 4.154 4.320 -0.000 0.000 0.264 107 A C 1.071 178.646 177.584 -0.015 0.000 1.408 107 A CA 0.872 52.900 52.037 -0.013 0.000 0.789 107 A CB -2.009 16.982 19.000 -0.015 0.000 1.040 107 A HN 0.491 nan 8.150 nan 0.000 0.576 108 R N -0.333 120.160 120.500 -0.012 0.000 2.236 108 R HA 0.062 4.402 4.340 -0.000 0.000 0.208 108 R C 2.101 178.394 176.300 -0.012 0.000 1.036 108 R CA 1.636 57.729 56.100 -0.011 0.000 1.001 108 R CB -0.808 29.487 30.300 -0.008 0.000 0.896 108 R HN 0.689 nan 8.270 nan 0.000 0.464 109 T N 0.149 114.695 114.554 -0.013 0.000 2.760 109 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 109 T C 1.467 176.158 174.700 -0.015 0.000 1.047 109 T CA 1.543 63.635 62.100 -0.013 0.000 1.139 109 T CB -0.071 68.788 68.868 -0.014 0.000 0.855 109 T HN 0.309 nan 8.240 nan 0.000 0.471 110 R N -0.170 120.318 120.500 -0.021 0.000 2.316 110 R HA 0.223 4.563 4.340 -0.000 0.000 0.201 110 R C 1.765 178.052 176.300 -0.021 0.000 0.888 110 R CA 0.086 56.170 56.100 -0.025 0.000 1.041 110 R CB 0.330 30.603 30.300 -0.045 0.000 1.115 110 R HN 0.235 nan 8.270 nan 0.000 0.559 111 K N 1.129 121.518 120.400 -0.019 0.000 2.505 111 K HA 0.128 4.448 4.320 -0.000 0.000 0.192 111 K C 0.661 177.255 176.600 -0.010 0.000 1.025 111 K CA 0.382 56.660 56.287 -0.015 0.000 1.086 111 K CB 0.523 33.014 32.500 -0.014 0.000 0.840 111 K HN 0.261 nan 8.250 nan 0.000 0.514 112 G N 2.824 111.619 108.800 -0.009 0.000 2.692 112 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 112 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 112 G C -2.348 172.549 174.900 -0.006 0.000 1.340 112 G CA -0.825 44.272 45.100 -0.006 0.000 0.896 112 G HN 0.085 nan 8.290 nan 0.000 0.570 113 P HA 0.163 nan 4.420 nan 0.000 0.272 113 P C -0.142 177.156 177.300 -0.004 0.000 1.243 113 P CA 0.102 63.200 63.100 -0.004 0.000 0.803 113 P CB 0.284 31.983 31.700 -0.003 0.000 0.974 114 R N 0.739 121.237 120.500 -0.004 0.000 2.210 114 R HA 0.209 4.549 4.340 -0.000 0.000 0.338 114 R C 0.011 176.309 176.300 -0.003 0.000 1.062 114 R CA -0.426 55.672 56.100 -0.004 0.000 0.902 114 R CB 0.126 30.424 30.300 -0.003 0.000 1.050 114 R HN 0.249 nan 8.270 nan 0.000 0.461 115 K N 2.370 122.768 120.400 -0.003 0.000 2.222 115 K HA 0.081 4.401 4.320 -0.000 0.000 0.243 115 K C 0.747 177.345 176.600 -0.003 0.000 1.160 115 K CA -0.024 56.261 56.287 -0.003 0.000 1.090 115 K CB 0.402 32.900 32.500 -0.003 0.000 1.694 115 K HN 0.487 nan 8.250 nan 0.000 0.361 116 T N 0.008 114.560 114.554 -0.002 0.000 2.364 116 T HA -0.243 4.107 4.350 -0.000 0.000 0.234 116 T C 0.291 174.990 174.700 -0.002 0.000 1.421 116 T CA 1.504 63.603 62.100 -0.002 0.000 1.176 116 T CB -0.461 68.406 68.868 -0.002 0.000 0.859 116 T HN 0.356 nan 8.240 nan 0.000 0.407 117 V N 1.479 121.392 119.914 -0.002 0.000 4.760 117 V HA 0.084 4.204 4.120 -0.000 0.000 0.419 117 V C -0.004 176.089 176.094 -0.002 0.000 0.686 117 V CA 0.299 62.598 62.300 -0.002 0.000 1.642 117 V CB -2.322 29.500 31.823 -0.002 0.000 1.965 117 V HN 1.091 nan 8.190 nan 0.000 0.481 118 A N 0.000 122.819 122.820 -0.002 0.000 2.254 118 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 118 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 118 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 118 A HN 0.000 nan 8.150 nan 0.000 0.486