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 2cxb_1_A DATA FIRST_RESID 2 DATA SEQUENCE EGDPEAGAKA FNQCQTCHVI VDDSGTTIAG RNAKTGPNLY GVVGRTAGTQ DATA SEQUENCE ADFKGYGEGM KEAGAKGLAW DEEHFVQYVQ DPTKFLKEYT GDAKAKGKMT DATA SEQUENCE FKLKKEADAH NIWAYLQQVA VRP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.632 176.600 0.054 0.000 1.382 2 E CA 0.000 56.426 56.400 0.044 0.000 0.976 2 E CB 0.000 29.723 29.700 0.039 0.000 0.812 3 G N 1.754 110.641 108.800 0.144 0.000 2.525 3 G HA2 0.354 4.157 3.960 -0.261 0.000 0.287 3 G HA3 0.354 4.157 3.960 -0.261 0.000 0.287 3 G C -0.694 174.269 174.900 0.105 0.000 1.350 3 G CA -0.113 45.080 45.100 0.155 0.000 1.039 3 G HN 0.463 nan 8.290 nan 0.000 0.513 4 D N -1.049 119.410 120.400 0.098 0.000 2.481 4 D HA 0.389 4.872 4.640 -0.261 0.000 0.246 4 D C -1.582 174.764 176.300 0.076 0.000 1.109 4 D CA -2.228 51.813 54.000 0.069 0.000 0.845 4 D CB 2.155 42.987 40.800 0.053 0.000 1.160 4 D HN -0.036 nan 8.370 nan 0.000 0.534 5 P HA -0.173 nan 4.420 nan 0.000 0.217 5 P C 1.069 178.418 177.300 0.082 0.000 1.148 5 P CA 0.933 64.094 63.100 0.102 0.000 0.828 5 P CB 0.394 32.140 31.700 0.076 0.000 0.783 6 E N -0.151 120.073 120.200 0.041 0.000 2.046 6 E HA -0.130 4.064 4.350 -0.261 0.000 0.190 6 E C 1.963 178.550 176.600 -0.022 0.000 0.982 6 E CA 1.149 57.552 56.400 0.005 0.000 0.800 6 E CB -0.377 29.329 29.700 0.010 0.000 0.756 6 E HN 0.085 nan 8.360 nan 0.000 0.449 7 A N 0.688 123.511 122.820 0.005 0.000 2.015 7 A HA -0.044 4.120 4.320 -0.261 0.000 0.219 7 A C 2.329 179.910 177.584 -0.006 0.000 1.163 7 A CA 1.516 53.556 52.037 0.006 0.000 0.646 7 A CB -0.837 18.183 19.000 0.033 0.000 0.806 7 A HN 0.419 nan 8.150 nan 0.000 0.448 8 G N -0.376 108.427 108.800 0.006 0.000 2.402 8 G HA2 0.028 3.831 3.960 -0.261 0.000 0.216 8 G HA3 0.028 3.831 3.960 -0.261 0.000 0.216 8 G C 1.719 176.480 174.900 -0.231 0.000 1.162 8 G CA 1.242 46.350 45.100 0.013 0.000 0.777 8 G HN 0.745 nan 8.290 nan 0.000 0.539 9 A N 0.353 122.849 122.820 -0.541 0.000 1.933 9 A HA 0.001 4.164 4.320 -0.261 0.000 0.218 9 A C 2.465 179.809 177.584 -0.400 0.000 1.175 9 A CA 2.235 53.640 52.037 -1.053 0.000 0.628 9 A CB -0.321 18.207 19.000 -0.787 0.000 0.814 9 A HN 0.254 nan 8.150 nan 0.000 0.444 10 K N -0.823 119.462 120.400 -0.191 0.000 2.062 10 K HA 0.138 4.302 4.320 -0.261 0.000 0.205 10 K C 2.417 178.996 176.600 -0.034 0.000 1.051 10 K CA 1.036 57.273 56.287 -0.083 0.000 0.941 10 K CB -0.981 31.491 32.500 -0.047 0.000 0.719 10 K HN 0.709 nan 8.250 nan 0.000 0.440 11 A N -0.376 122.439 122.820 -0.008 0.000 2.067 11 A HA -0.001 4.162 4.320 -0.261 0.000 0.219 11 A C 1.839 179.458 177.584 0.058 0.000 1.158 11 A CA 1.074 53.134 52.037 0.038 0.000 0.661 11 A CB -0.686 18.359 19.000 0.075 0.000 0.801 11 A HN 0.469 nan 8.150 nan 0.000 0.452 12 F N 1.290 121.184 119.950 -0.095 0.000 2.546 12 F HA -0.100 4.233 4.527 -0.324 0.000 0.298 12 F C 1.865 177.633 175.800 -0.053 0.000 1.120 12 F CA 1.007 58.974 58.000 -0.055 0.000 1.456 12 F CB -0.358 38.589 39.000 -0.089 0.000 1.088 12 F HN 0.406 nan 8.300 nan 0.000 0.572 13 N N 0.227 118.890 118.700 -0.062 0.000 2.205 13 N HA -0.231 4.352 4.740 -0.261 0.000 0.186 13 N C 1.660 177.043 175.510 -0.211 0.000 1.015 13 N CA 1.393 54.379 53.050 -0.106 0.000 0.862 13 N CB -0.031 38.427 38.487 -0.049 0.000 0.986 13 N HN 0.517 nan 8.380 nan 0.000 0.429 14 Q N -0.128 119.537 119.800 -0.225 0.000 2.084 14 Q HA -0.105 4.078 4.340 -0.261 0.000 0.202 14 Q C 2.442 178.130 176.000 -0.520 0.000 0.978 14 Q CA 1.537 57.154 55.803 -0.311 0.000 0.844 14 Q CB -0.041 28.574 28.738 -0.204 0.000 0.898 14 Q HN 0.554 nan 8.270 nan 0.000 0.426 15 C N 0.761 119.708 119.300 -0.589 0.000 2.432 15 C HA -0.078 4.225 4.460 -0.261 0.000 0.280 15 C C 2.262 176.931 174.990 -0.536 0.000 1.353 15 C CA 0.255 58.889 59.018 -0.640 0.000 1.766 15 C CB -0.824 26.359 27.740 -0.928 0.000 1.924 15 C HN 0.495 nan 8.230 nan 0.000 0.509 16 Q N 1.100 120.575 119.800 -0.542 0.000 2.439 16 Q HA -0.142 4.041 4.340 -0.261 0.000 0.211 16 Q C 2.207 178.099 176.000 -0.180 0.000 0.978 16 Q CA 1.809 57.454 55.803 -0.264 0.000 0.897 16 Q CB -0.203 28.453 28.738 -0.136 0.000 0.956 16 Q HN 0.916 nan 8.270 nan 0.000 0.483 17 T N -3.144 111.271 114.554 -0.232 0.000 2.881 17 T HA -0.127 4.066 4.350 -0.261 0.000 0.270 17 T C 1.804 176.400 174.700 -0.173 0.000 1.068 17 T CA 1.131 63.120 62.100 -0.184 0.000 1.131 17 T CB -0.148 68.590 68.868 -0.216 0.000 0.871 17 T HN 0.294 nan 8.240 nan 0.000 0.479 18 C N -0.510 118.656 119.300 -0.224 0.000 3.449 18 C HA 0.398 4.701 4.460 -0.261 0.000 0.404 18 C C 0.670 175.442 174.990 -0.364 0.000 1.383 18 C CA -0.725 58.122 59.018 -0.285 0.000 1.936 18 C CB -0.323 27.196 27.740 -0.369 0.000 2.738 18 C HN 0.562 nan 8.230 nan 0.000 0.663 19 H N 0.366 119.353 119.070 -0.138 0.000 2.670 19 H HA 0.670 5.160 4.556 -0.111 0.000 0.361 19 H C -0.424 174.917 175.328 0.022 0.000 1.169 19 H CA 0.102 56.109 56.048 -0.068 0.000 1.198 19 H CB 2.127 31.860 29.762 -0.048 0.000 1.700 19 H HN 0.170 nan 8.280 nan 0.000 0.542 20 V N -0.557 119.491 119.914 0.224 0.000 3.141 20 V HA 0.593 4.556 4.120 -0.261 0.000 0.312 20 V C -0.322 175.903 176.094 0.218 0.000 1.157 20 V CA -1.002 61.419 62.300 0.202 0.000 1.041 20 V CB 2.451 34.339 31.823 0.109 0.000 1.071 20 V HN 0.616 nan 8.190 nan 0.000 0.441 21 I N 1.930 122.600 120.570 0.167 0.000 2.495 21 I HA 0.497 4.510 4.170 -0.261 0.000 0.277 21 I C -1.040 175.099 176.117 0.036 0.000 1.045 21 I CA -0.543 60.821 61.300 0.105 0.000 1.135 21 I CB 1.693 39.698 38.000 0.009 0.000 1.241 21 I HN 0.408 nan 8.210 nan 0.000 0.469 22 V N 4.681 124.601 119.914 0.010 0.000 2.448 22 V HA 0.246 4.210 4.120 -0.261 0.000 0.295 22 V C -0.114 175.783 176.094 -0.328 0.000 1.025 22 V CA -0.715 61.522 62.300 -0.106 0.000 0.859 22 V CB 1.910 33.708 31.823 -0.042 0.000 0.988 22 V HN 0.724 nan 8.190 nan 0.000 0.431 23 D N 2.618 122.672 120.400 -0.576 0.000 2.393 23 D HA 0.039 4.522 4.640 -0.261 0.000 0.246 23 D C 0.633 176.635 176.300 -0.496 0.000 1.275 23 D CA -0.439 52.919 54.000 -1.070 0.000 0.979 23 D CB 0.657 40.894 40.800 -0.938 0.000 1.101 23 D HN 0.391 nan 8.370 nan 0.000 0.505 24 D N -0.961 119.221 120.400 -0.363 0.000 2.350 24 D HA -0.058 4.425 4.640 -0.261 0.000 0.216 24 D C 0.990 177.242 176.300 -0.080 0.000 0.968 24 D CA 0.691 54.633 54.000 -0.097 0.000 0.894 24 D CB -0.053 40.761 40.800 0.023 0.000 0.909 24 D HN 0.271 nan 8.370 nan 0.000 0.520 25 S N -1.093 114.538 115.700 -0.117 0.000 2.556 25 S HA 0.310 4.623 4.470 -0.261 0.000 0.216 25 S C 1.564 176.119 174.600 -0.076 0.000 0.970 25 S CA 0.362 58.517 58.200 -0.076 0.000 0.912 25 S CB 1.089 64.247 63.200 -0.071 0.000 0.790 25 S HN 0.398 nan 8.310 nan 0.000 0.504 26 G N 1.672 110.412 108.800 -0.100 0.000 2.157 26 G HA2 -0.230 3.574 3.960 -0.261 0.000 0.239 26 G HA3 -0.230 3.574 3.960 -0.261 0.000 0.239 26 G C 0.102 174.952 174.900 -0.082 0.000 0.982 26 G CA 0.087 45.140 45.100 -0.077 0.000 0.650 26 G HN 0.445 nan 8.290 nan 0.000 0.527 27 T N 2.212 116.698 114.554 -0.113 0.000 2.794 27 T HA 0.475 4.668 4.350 -0.261 0.000 0.296 27 T C 0.593 175.232 174.700 -0.103 0.000 0.949 27 T CA 0.566 62.608 62.100 -0.097 0.000 1.101 27 T CB 1.219 70.025 68.868 -0.103 0.000 0.905 27 T HN 0.202 nan 8.240 nan 0.000 0.516 28 T N 4.748 119.267 114.554 -0.059 0.000 2.738 28 T HA 0.216 4.409 4.350 -0.261 0.000 0.293 28 T C 1.527 176.208 174.700 -0.030 0.000 0.913 28 T CA -0.260 61.818 62.100 -0.036 0.000 1.103 28 T CB 0.085 68.948 68.868 -0.008 0.000 0.880 28 T HN 0.445 nan 8.240 nan 0.000 0.526 29 I N 2.060 122.607 120.570 -0.038 0.000 2.400 29 I HA 0.228 4.242 4.170 -0.261 0.000 0.248 29 I C 1.280 177.413 176.117 0.026 0.000 1.109 29 I CA 0.446 61.729 61.300 -0.028 0.000 1.425 29 I CB 0.135 38.097 38.000 -0.063 0.000 1.094 29 I HN 0.607 nan 8.210 nan 0.000 0.425 30 A N -0.160 122.696 122.820 0.061 0.000 2.566 30 A HA 0.691 4.854 4.320 -0.261 0.000 0.297 30 A C -0.237 177.460 177.584 0.189 0.000 1.059 30 A CA 0.007 52.130 52.037 0.142 0.000 0.691 30 A CB 0.864 19.976 19.000 0.187 0.000 1.282 30 A HN 0.432 nan 8.150 nan 0.000 0.401 31 G N 0.646 109.553 108.800 0.177 0.000 2.525 31 G HA2 0.172 3.975 3.960 -0.261 0.000 0.685 31 G HA3 0.172 3.975 3.960 -0.261 0.000 0.685 31 G C -0.239 174.704 174.900 0.071 0.000 1.290 31 G CA 0.195 45.379 45.100 0.139 0.000 0.915 31 G HN 1.052 nan 8.290 nan 0.000 0.548 32 R N -0.692 119.835 120.500 0.045 0.000 1.787 32 R HA 0.659 4.843 4.340 -0.261 0.000 0.132 32 R C 1.708 178.020 176.300 0.020 0.000 2.093 32 R CA 0.781 56.895 56.100 0.023 0.000 1.747 32 R CB -0.235 30.070 30.300 0.008 0.000 1.388 32 R HN 1.341 nan 8.270 nan 0.000 0.484 33 N N 0.385 119.091 118.700 0.010 0.000 2.547 33 N HA 0.504 5.088 4.740 -0.261 0.000 0.285 33 N C -0.647 174.864 175.510 0.001 0.000 1.600 33 N CA 0.149 53.204 53.050 0.009 0.000 0.872 33 N CB 1.103 39.593 38.487 0.005 0.000 1.412 33 N HN 0.514 nan 8.380 nan 0.000 0.489 34 A N 0.068 122.884 122.820 -0.006 0.000 2.440 34 A HA 0.631 4.794 4.320 -0.261 0.000 0.251 34 A C 0.869 178.440 177.584 -0.022 0.000 1.089 34 A CA 0.251 52.270 52.037 -0.029 0.000 0.779 34 A CB 0.517 19.480 19.000 -0.063 0.000 1.022 34 A HN 0.346 nan 8.150 nan 0.000 0.492 35 K N 0.913 121.304 120.400 -0.015 0.000 2.501 35 K HA 0.163 4.327 4.320 -0.261 0.000 0.204 35 K C 1.282 177.918 176.600 0.059 0.000 1.067 35 K CA 0.437 56.739 56.287 0.025 0.000 1.060 35 K CB 0.464 32.994 32.500 0.049 0.000 0.873 35 K HN 0.704 nan 8.250 nan 0.000 0.540 36 T N -0.405 114.137 114.554 -0.019 0.000 2.788 36 T HA -0.032 4.162 4.350 -0.261 0.000 0.268 36 T C 1.002 175.693 174.700 -0.015 0.000 1.044 36 T CA 1.347 63.450 62.100 0.005 0.000 1.139 36 T CB 0.000 68.825 68.868 -0.072 0.000 0.867 36 T HN 0.360 nan 8.240 nan 0.000 0.454 37 G N 1.775 110.353 108.800 -0.369 0.000 2.489 37 G HA2 0.586 4.389 3.960 -0.261 0.000 0.327 37 G HA3 0.586 4.389 3.960 -0.261 0.000 0.327 37 G C -2.913 171.495 174.900 -0.819 0.000 1.189 37 G CA -1.631 42.974 45.100 -0.826 0.000 0.962 37 G HN -0.019 nan 8.290 nan 0.000 0.486 38 P HA 0.060 nan 4.420 nan 0.000 0.274 38 P C -0.440 176.849 177.300 -0.018 0.000 1.237 38 P CA -0.644 62.095 63.100 -0.602 0.000 0.793 38 P CB 0.915 32.220 31.700 -0.657 0.000 0.977 39 N N 1.768 120.492 118.700 0.041 0.000 2.440 39 N HA -0.050 4.533 4.740 -0.261 0.000 0.265 39 N C 0.618 176.196 175.510 0.113 0.000 1.239 39 N CA 0.146 53.265 53.050 0.114 0.000 0.909 39 N CB -0.270 38.289 38.487 0.120 0.000 1.066 39 N HN 0.181 nan 8.380 nan 0.000 0.474 40 L N 4.217 125.508 121.223 0.113 0.000 2.591 40 L HA 0.152 4.335 4.340 -0.261 0.000 0.228 40 L C -0.038 176.829 176.870 -0.005 0.000 1.133 40 L CA 0.063 54.917 54.840 0.024 0.000 0.880 40 L CB -1.838 40.217 42.059 -0.007 0.000 1.033 40 L HN 0.575 nan 8.230 nan 0.000 0.450 41 Y N 0.530 120.800 120.300 -0.051 0.000 2.544 41 Y HA 0.388 4.783 4.550 -0.260 0.000 0.330 41 Y C 1.466 177.332 175.900 -0.056 0.000 1.136 41 Y CA 0.472 58.522 58.100 -0.083 0.000 1.417 41 Y CB 0.410 38.836 38.460 -0.058 0.000 1.229 41 Y HN 0.309 nan 8.280 nan 0.000 0.532 42 G N 3.657 112.002 108.800 -0.757 0.000 2.159 42 G HA2 -0.320 3.483 3.960 -0.261 0.000 0.256 42 G HA3 -0.320 3.483 3.960 -0.261 0.000 0.256 42 G C 0.781 175.554 174.900 -0.212 0.000 0.977 42 G CA 0.391 45.182 45.100 -0.515 0.000 0.652 42 G HN 0.867 nan 8.290 nan 0.000 0.531 43 V N 0.293 120.103 119.914 -0.173 0.000 2.515 43 V HA 0.024 3.988 4.120 -0.261 0.000 0.250 43 V C 1.915 178.037 176.094 0.046 0.000 1.058 43 V CA 1.694 63.973 62.300 -0.036 0.000 1.064 43 V CB -0.015 31.751 31.823 -0.095 0.000 0.675 43 V HN 0.442 nan 8.190 nan 0.000 0.461 44 V N 2.059 121.909 119.914 -0.108 0.000 2.475 44 V HA 0.365 4.328 4.120 -0.261 0.000 0.292 44 V C 1.541 177.688 176.094 0.088 0.000 1.003 44 V CA 1.143 63.431 62.300 -0.021 0.000 1.120 44 V CB -0.481 31.176 31.823 -0.276 0.000 0.937 44 V HN 0.765 nan 8.190 nan 0.000 0.476 45 G N 4.056 112.996 108.800 0.233 0.000 2.184 45 G HA2 -0.290 3.514 3.960 -0.261 0.000 0.264 45 G HA3 -0.290 3.514 3.960 -0.261 0.000 0.264 45 G C 0.529 175.490 174.900 0.100 0.000 0.975 45 G CA 0.399 45.586 45.100 0.144 0.000 0.642 45 G HN 0.707 nan 8.290 nan 0.000 0.536 46 R N 1.047 121.639 120.500 0.153 0.000 2.490 46 R HA 0.408 4.592 4.340 -0.261 0.000 0.280 46 R C 0.039 176.382 176.300 0.072 0.000 1.077 46 R CA 0.138 56.311 56.100 0.121 0.000 1.065 46 R CB 0.175 30.576 30.300 0.167 0.000 1.003 46 R HN 0.121 nan 8.270 nan 0.000 0.470 47 T N 3.145 117.693 114.554 -0.009 0.000 2.867 47 T HA 0.093 4.286 4.350 -0.261 0.000 0.297 47 T C 0.128 174.759 174.700 -0.115 0.000 0.989 47 T CA 0.071 62.105 62.100 -0.109 0.000 1.159 47 T CB 0.799 69.620 68.868 -0.078 0.000 0.928 47 T HN 0.660 nan 8.240 nan 0.000 0.538 48 A N 2.907 125.545 122.820 -0.303 0.000 2.540 48 A HA 0.493 4.656 4.320 -0.261 0.000 0.239 48 A C 1.533 178.995 177.584 -0.203 0.000 1.061 48 A CA 0.132 52.045 52.037 -0.206 0.000 0.758 48 A CB -0.677 18.012 19.000 -0.518 0.000 0.991 48 A HN 1.698 nan 8.150 nan 0.000 0.502 49 G N 1.719 110.346 108.800 -0.288 0.000 2.246 49 G HA2 -0.168 3.636 3.960 -0.261 0.000 0.273 49 G HA3 -0.168 3.636 3.960 -0.261 0.000 0.273 49 G C 0.538 174.990 174.900 -0.747 0.000 1.055 49 G CA 1.299 45.737 45.100 -1.103 0.000 0.851 49 G HN 2.197 nan 8.290 nan 0.000 0.500 50 T N -3.784 110.641 114.554 -0.214 0.000 3.058 50 T HA 0.374 4.568 4.350 -0.261 0.000 0.278 50 T C 0.631 175.447 174.700 0.194 0.000 0.974 50 T CA 0.255 62.363 62.100 0.014 0.000 0.893 50 T CB 0.549 69.417 68.868 -0.000 0.000 1.138 50 T HN 0.288 nan 8.240 nan 0.000 0.529 51 Q N 1.646 121.664 119.800 0.363 0.000 2.244 51 Q HA 0.331 4.514 4.340 -0.261 0.000 0.276 51 Q C 1.376 177.578 176.000 0.336 0.000 1.122 51 Q CA 0.313 56.317 55.803 0.335 0.000 0.920 51 Q CB 1.022 29.981 28.738 0.369 0.000 1.186 51 Q HN 0.543 nan 8.270 nan 0.000 0.393 52 A N 4.620 127.569 122.820 0.215 0.000 2.070 52 A HA -0.165 3.998 4.320 -0.261 0.000 0.220 52 A C 1.023 178.704 177.584 0.162 0.000 1.159 52 A CA 1.550 53.691 52.037 0.173 0.000 0.656 52 A CB 0.107 19.177 19.000 0.117 0.000 0.800 52 A HN 0.700 nan 8.150 nan 0.000 0.453 53 D N -1.798 118.707 120.400 0.175 0.000 2.305 53 D HA 0.087 4.570 4.640 -0.261 0.000 0.206 53 D C 0.065 176.463 176.300 0.163 0.000 0.974 53 D CA 0.133 54.218 54.000 0.142 0.000 0.871 53 D CB -0.105 40.772 40.800 0.129 0.000 0.947 53 D HN 0.392 nan 8.370 nan 0.000 0.516 54 F N 2.212 122.176 119.950 0.022 0.000 2.445 54 F HA 0.174 4.573 4.527 -0.213 0.000 0.359 54 F C 1.065 176.823 175.800 -0.070 0.000 1.101 54 F CA -0.355 57.584 58.000 -0.102 0.000 1.177 54 F CB 0.865 39.670 39.000 -0.325 0.000 1.110 54 F HN -0.400 nan 8.300 nan 0.000 0.522 55 K N 4.372 124.393 120.400 -0.632 0.000 2.399 55 K HA 0.238 4.401 4.320 -0.261 0.000 0.204 55 K C 1.200 177.430 176.600 -0.617 0.000 1.023 55 K CA 0.389 56.420 56.287 -0.426 0.000 1.127 55 K CB 0.822 33.184 32.500 -0.230 0.000 0.856 55 K HN 0.775 nan 8.250 nan 0.000 0.514 56 G N 0.251 108.197 108.800 -1.423 0.000 3.502 56 G HA2 0.033 3.836 3.960 -0.261 0.000 0.267 56 G HA3 0.033 3.836 3.960 -0.261 0.000 0.267 56 G C -0.217 174.558 174.900 -0.207 0.000 1.090 56 G CA -0.227 44.357 45.100 -0.860 0.000 0.795 56 G HN 0.026 nan 8.290 nan 0.000 0.535 57 Y N 0.926 121.249 120.300 0.038 0.000 2.497 57 Y HA 0.385 4.759 4.550 -0.293 0.000 0.334 57 Y C 1.364 177.354 175.900 0.151 0.000 1.199 57 Y CA 0.117 58.380 58.100 0.271 0.000 1.425 57 Y CB 0.847 39.463 38.460 0.260 0.000 1.291 57 Y HN 0.094 nan 8.280 nan 0.000 0.562 58 G N 1.667 110.688 108.800 0.368 0.000 2.528 58 G HA2 0.135 3.938 3.960 -0.261 0.000 0.289 58 G HA3 0.135 3.938 3.960 -0.261 0.000 0.289 58 G C 0.499 175.508 174.900 0.182 0.000 1.192 58 G CA -0.542 44.693 45.100 0.226 0.000 0.921 58 G HN 0.683 nan 8.290 nan 0.000 0.512 59 E N 0.748 121.023 120.200 0.125 0.000 2.077 59 E HA -0.126 4.067 4.350 -0.261 0.000 0.193 59 E C 2.615 179.266 176.600 0.085 0.000 0.989 59 E CA 1.275 57.728 56.400 0.089 0.000 0.800 59 E CB -0.413 29.327 29.700 0.067 0.000 0.746 59 E HN 0.565 nan 8.360 nan 0.000 0.452 60 G N 1.327 110.190 108.800 0.106 0.000 2.446 60 G HA2 -0.303 3.500 3.960 -0.261 0.000 0.217 60 G HA3 -0.303 3.500 3.960 -0.261 0.000 0.217 60 G C 1.616 176.581 174.900 0.109 0.000 1.168 60 G CA 1.259 46.423 45.100 0.107 0.000 0.771 60 G HN 0.173 nan 8.290 nan 0.000 0.551 61 M N 0.516 120.203 119.600 0.147 0.000 2.132 61 M HA 0.131 4.454 4.480 -0.261 0.000 0.263 61 M C 2.383 178.671 176.300 -0.020 0.000 1.065 61 M CA 1.541 56.910 55.300 0.114 0.000 1.122 61 M CB -0.214 32.521 32.600 0.225 0.000 1.365 61 M HN 0.126 nan 8.290 nan 0.000 0.411 62 K N -0.452 119.936 120.400 -0.020 0.000 2.057 62 K HA -0.205 3.959 4.320 -0.261 0.000 0.206 62 K C 2.034 178.606 176.600 -0.047 0.000 1.050 62 K CA 1.721 57.963 56.287 -0.075 0.000 0.935 62 K CB -0.347 32.138 32.500 -0.026 0.000 0.715 62 K HN 0.576 nan 8.250 nan 0.000 0.439 63 E N 1.063 121.259 120.200 -0.006 0.000 2.077 63 E HA -0.205 3.988 4.350 -0.261 0.000 0.193 63 E C 1.909 178.510 176.600 0.003 0.000 0.989 63 E CA 1.123 57.524 56.400 0.002 0.000 0.800 63 E CB -0.052 29.660 29.700 0.020 0.000 0.746 63 E HN 0.287 nan 8.360 nan 0.000 0.452 64 A N 0.788 123.607 122.820 -0.002 0.000 1.902 64 A HA -0.076 4.087 4.320 -0.261 0.000 0.217 64 A C 2.434 179.953 177.584 -0.109 0.000 1.181 64 A CA 1.676 53.707 52.037 -0.010 0.000 0.623 64 A CB -1.135 17.796 19.000 -0.114 0.000 0.818 64 A HN 0.463 nan 8.150 nan 0.000 0.443 65 G N -0.824 107.879 108.800 -0.162 0.000 2.421 65 G HA2 0.108 3.911 3.960 -0.261 0.000 0.217 65 G HA3 0.108 3.911 3.960 -0.261 0.000 0.217 65 G C 1.614 176.452 174.900 -0.103 0.000 1.143 65 G CA 1.101 46.089 45.100 -0.187 0.000 0.784 65 G HN 0.778 nan 8.290 nan 0.000 0.541 66 A N 0.394 123.175 122.820 -0.064 0.000 2.067 66 A HA 0.122 4.285 4.320 -0.261 0.000 0.219 66 A C 2.005 179.576 177.584 -0.021 0.000 1.158 66 A CA 1.119 53.133 52.037 -0.038 0.000 0.661 66 A CB -0.120 18.864 19.000 -0.027 0.000 0.801 66 A HN 0.350 nan 8.150 nan 0.000 0.452 67 K N -0.995 119.406 120.400 0.002 0.000 2.446 67 K HA 0.300 4.463 4.320 -0.261 0.000 0.203 67 K C 0.682 177.315 176.600 0.055 0.000 1.027 67 K CA 0.375 56.677 56.287 0.025 0.000 1.166 67 K CB 0.064 32.587 32.500 0.038 0.000 0.869 67 K HN 0.557 nan 8.250 nan 0.000 0.504 68 G N 1.782 110.585 108.800 0.005 0.000 2.130 68 G HA2 -0.221 3.583 3.960 -0.261 0.000 0.216 68 G HA3 -0.221 3.583 3.960 -0.261 0.000 0.216 68 G C -0.421 174.429 174.900 -0.084 0.000 0.999 68 G CA -0.413 44.675 45.100 -0.019 0.000 0.686 68 G HN 0.238 nan 8.290 nan 0.000 0.515 69 L N 1.217 122.297 121.223 -0.238 0.000 2.260 69 L HA 0.822 5.005 4.340 -0.261 0.000 0.289 69 L C 0.372 176.905 176.870 -0.562 0.000 1.057 69 L CA -0.083 54.405 54.840 -0.587 0.000 0.811 69 L CB 0.897 42.313 42.059 -1.072 0.000 1.184 69 L HN 0.825 nan 8.230 nan 0.000 0.429 70 A N 5.001 127.542 122.820 -0.465 0.000 2.342 70 A HA 0.548 4.712 4.320 -0.261 0.000 0.323 70 A C -1.411 175.990 177.584 -0.305 0.000 1.125 70 A CA -0.594 51.254 52.037 -0.314 0.000 0.785 70 A CB 0.327 19.257 19.000 -0.118 0.000 1.221 70 A HN 0.774 nan 8.150 nan 0.000 0.463 71 W N 2.405 123.700 121.300 -0.008 0.000 2.368 71 W HA 0.395 5.258 4.660 0.338 0.000 0.316 71 W C -0.058 176.531 176.519 0.116 0.000 1.375 71 W CA 0.365 57.742 57.345 0.053 0.000 1.261 71 W CB 0.718 30.276 29.460 0.163 0.000 1.298 71 W HN 0.807 nan 8.180 nan 0.000 0.539 72 D N -0.160 120.366 120.400 0.210 0.000 2.566 72 D HA 0.134 4.617 4.640 -0.261 0.000 0.254 72 D C 0.709 176.634 176.300 -0.625 0.000 1.090 72 D CA -0.862 53.124 54.000 -0.023 0.000 1.034 72 D CB 0.624 41.479 40.800 0.091 0.000 1.434 72 D HN 0.441 nan 8.370 nan 0.000 0.509 73 E N -0.352 119.277 120.200 -0.952 0.000 2.085 73 E HA -0.290 3.903 4.350 -0.261 0.000 0.194 73 E C 1.458 177.783 176.600 -0.458 0.000 0.994 73 E CA 1.328 57.003 56.400 -1.208 0.000 0.801 73 E CB 0.132 29.318 29.700 -0.857 0.000 0.743 73 E HN 0.602 nan 8.360 nan 0.000 0.453 74 E N -0.657 119.393 120.200 -0.249 0.000 2.058 74 E HA -0.249 3.944 4.350 -0.261 0.000 0.194 74 E C 1.875 178.369 176.600 -0.178 0.000 0.997 74 E CA 1.703 57.989 56.400 -0.191 0.000 0.801 74 E CB -0.076 29.480 29.700 -0.239 0.000 0.746 74 E HN 0.489 nan 8.360 nan 0.000 0.450 75 H N -1.190 117.888 119.070 0.013 0.000 2.395 75 H HA -0.033 4.361 4.556 -0.271 0.000 0.299 75 H C 1.645 176.977 175.328 0.006 0.000 1.070 75 H CA 1.330 57.418 56.048 0.067 0.000 1.356 75 H CB -0.246 29.565 29.762 0.081 0.000 1.401 75 H HN 0.221 nan 8.280 nan 0.000 0.524 76 F N 0.950 120.917 119.950 0.028 0.000 2.095 76 F HA -0.228 3.960 4.527 -0.565 0.000 0.298 76 F C 2.071 177.797 175.800 -0.123 0.000 1.104 76 F CA 1.040 59.001 58.000 -0.066 0.000 1.232 76 F CB -0.586 38.242 39.000 -0.287 0.000 0.987 76 F HN -0.076 nan 8.300 nan 0.000 0.475 77 V N 0.446 120.340 119.914 -0.033 0.000 2.343 77 V HA -0.338 3.625 4.120 -0.261 0.000 0.247 77 V C 2.321 178.300 176.094 -0.192 0.000 1.051 77 V CA 2.391 64.588 62.300 -0.173 0.000 1.036 77 V CB -0.766 30.891 31.823 -0.275 0.000 0.654 77 V HN 0.432 nan 8.190 nan 0.000 0.451 78 Q N -1.592 118.135 119.800 -0.122 0.000 2.119 78 Q HA -0.208 3.976 4.340 -0.261 0.000 0.201 78 Q C 2.143 178.062 176.000 -0.136 0.000 0.972 78 Q CA 2.042 57.817 55.803 -0.046 0.000 0.847 78 Q CB -0.296 28.524 28.738 0.137 0.000 0.903 78 Q HN 0.800 nan 8.270 nan 0.000 0.433 79 Y N 1.065 121.052 120.300 -0.522 0.000 2.089 79 Y HA -0.242 4.109 4.550 -0.331 0.000 0.282 79 Y C 2.095 177.787 175.900 -0.346 0.000 1.139 79 Y CA 1.647 59.385 58.100 -0.602 0.000 1.123 79 Y CB -0.462 37.517 38.460 -0.801 0.000 0.980 79 Y HN 0.016 nan 8.280 nan 0.000 0.493 80 V N -0.897 118.629 119.914 -0.647 0.000 2.867 80 V HA -0.239 3.725 4.120 -0.261 0.000 0.260 80 V C 1.749 177.595 176.094 -0.413 0.000 1.099 80 V CA 2.054 63.986 62.300 -0.614 0.000 1.122 80 V CB -0.908 30.597 31.823 -0.530 0.000 0.708 80 V HN 0.559 nan 8.190 nan 0.000 0.490 81 Q N 0.098 119.705 119.800 -0.321 0.000 2.245 81 Q HA 0.055 4.238 4.340 -0.261 0.000 0.201 81 Q C 0.379 176.260 176.000 -0.199 0.000 0.955 81 Q CA 1.217 56.890 55.803 -0.217 0.000 0.870 81 Q CB 0.286 28.942 28.738 -0.138 0.000 0.945 81 Q HN 0.736 nan 8.270 nan 0.000 0.461 82 D N -1.842 118.435 120.400 -0.206 0.000 2.491 82 D HA 0.106 4.590 4.640 -0.261 0.000 0.232 82 D C -2.421 173.812 176.300 -0.111 0.000 1.334 82 D CA -1.283 52.637 54.000 -0.133 0.000 0.909 82 D CB 1.128 41.902 40.800 -0.044 0.000 1.513 82 D HN -0.226 nan 8.370 nan 0.000 0.514 83 P HA -0.117 nan 4.420 nan 0.000 0.214 83 P C 1.397 178.809 177.300 0.186 0.000 1.163 83 P CA 1.462 64.455 63.100 -0.179 0.000 0.889 83 P CB 0.429 31.974 31.700 -0.258 0.000 0.790 84 T N -0.229 114.394 114.554 0.116 0.000 2.708 84 T HA -0.173 4.020 4.350 -0.261 0.000 0.266 84 T C 1.790 176.570 174.700 0.134 0.000 1.037 84 T CA 1.283 63.463 62.100 0.134 0.000 1.146 84 T CB -0.608 68.307 68.868 0.080 0.000 0.865 84 T HN 0.177 nan 8.240 nan 0.000 0.435 85 K N 0.273 120.739 120.400 0.110 0.000 2.063 85 K HA -0.141 4.022 4.320 -0.261 0.000 0.208 85 K C 2.170 178.860 176.600 0.150 0.000 1.048 85 K CA 1.414 57.762 56.287 0.101 0.000 0.928 85 K CB -0.399 32.148 32.500 0.078 0.000 0.713 85 K HN 0.380 nan 8.250 nan 0.000 0.442 86 F N 1.816 121.828 119.950 0.103 0.000 2.102 86 F HA -0.159 4.238 4.527 -0.215 0.000 0.298 86 F C 1.888 177.819 175.800 0.218 0.000 1.105 86 F CA 1.255 59.361 58.000 0.176 0.000 1.239 86 F CB -0.286 38.862 39.000 0.246 0.000 0.991 86 F HN -0.047 nan 8.300 nan 0.000 0.474 87 L N 0.363 121.685 121.223 0.166 0.000 2.046 87 L HA -0.245 3.938 4.340 -0.261 0.000 0.208 87 L C 2.541 179.395 176.870 -0.027 0.000 1.077 87 L CA 1.677 56.547 54.840 0.051 0.000 0.747 87 L CB -0.748 41.446 42.059 0.226 0.000 0.896 87 L HN 0.104 nan 8.230 nan 0.000 0.432 88 K N -0.354 120.054 120.400 0.012 0.000 2.026 88 K HA -0.173 3.991 4.320 -0.261 0.000 0.208 88 K C 2.181 178.752 176.600 -0.048 0.000 1.048 88 K CA 1.762 58.046 56.287 -0.004 0.000 0.929 88 K CB -0.206 32.304 32.500 0.016 0.000 0.713 88 K HN 0.160 nan 8.250 nan 0.000 0.439 89 E N 0.214 120.376 120.200 -0.064 0.000 2.023 89 E HA -0.221 3.972 4.350 -0.261 0.000 0.196 89 E C 1.739 178.252 176.600 -0.145 0.000 1.003 89 E CA 1.537 57.888 56.400 -0.082 0.000 0.809 89 E CB -0.727 28.945 29.700 -0.046 0.000 0.755 89 E HN 0.435 nan 8.360 nan 0.000 0.449 90 Y N 1.612 121.697 120.300 -0.358 0.000 2.128 90 Y HA -0.273 4.134 4.550 -0.239 0.000 0.284 90 Y C 2.778 178.545 175.900 -0.221 0.000 1.154 90 Y CA 2.433 60.316 58.100 -0.363 0.000 1.149 90 Y CB -0.538 37.516 38.460 -0.676 0.000 0.976 90 Y HN 0.376 nan 8.280 nan 0.000 0.505 91 T N -3.871 110.636 114.554 -0.078 0.000 2.985 91 T HA 0.166 4.359 4.350 -0.261 0.000 0.266 91 T C 1.805 176.445 174.700 -0.101 0.000 1.076 91 T CA 0.845 62.906 62.100 -0.065 0.000 1.135 91 T CB -0.621 68.252 68.868 0.007 0.000 0.890 91 T HN 0.676 nan 8.240 nan 0.000 0.480 92 G N 1.399 110.142 108.800 -0.095 0.000 2.159 92 G HA2 -0.219 3.584 3.960 -0.261 0.000 0.256 92 G HA3 -0.219 3.584 3.960 -0.261 0.000 0.256 92 G C -0.247 174.627 174.900 -0.044 0.000 0.977 92 G CA 0.136 45.190 45.100 -0.076 0.000 0.652 92 G HN 0.741 nan 8.290 nan 0.000 0.531 93 D N 0.402 120.784 120.400 -0.029 0.000 2.359 93 D HA 0.679 5.163 4.640 -0.261 0.000 0.230 93 D C 1.408 177.708 176.300 -0.001 0.000 1.118 93 D CA 0.340 54.334 54.000 -0.010 0.000 0.844 93 D CB 0.881 41.682 40.800 0.002 0.000 1.059 93 D HN 0.343 nan 8.370 nan 0.000 0.493 94 A N 4.782 127.602 122.820 -0.001 0.000 2.070 94 A HA -0.133 4.031 4.320 -0.261 0.000 0.220 94 A C 1.723 179.316 177.584 0.015 0.000 1.159 94 A CA 1.102 53.142 52.037 0.005 0.000 0.656 94 A CB -0.109 18.893 19.000 0.002 0.000 0.800 94 A HN 0.579 nan 8.150 nan 0.000 0.453 95 K N -0.195 120.216 120.400 0.018 0.000 2.404 95 K HA 0.297 4.461 4.320 -0.261 0.000 0.194 95 K C 0.529 177.152 176.600 0.038 0.000 1.023 95 K CA 0.283 56.585 56.287 0.026 0.000 1.094 95 K CB 0.053 32.567 32.500 0.023 0.000 0.841 95 K HN 0.430 nan 8.250 nan 0.000 0.523 96 A N 2.859 125.704 122.820 0.042 0.000 2.440 96 A HA 0.176 4.339 4.320 -0.261 0.000 0.251 96 A C -0.076 177.555 177.584 0.078 0.000 1.089 96 A CA 0.085 52.160 52.037 0.063 0.000 0.779 96 A CB 0.009 19.045 19.000 0.061 0.000 1.022 96 A HN 0.309 nan 8.150 nan 0.000 0.492 97 K N 1.603 122.063 120.400 0.100 0.000 2.542 97 K HA 0.624 4.787 4.320 -0.261 0.000 0.259 97 K C -0.142 176.548 176.600 0.149 0.000 0.932 97 K CA -0.323 56.030 56.287 0.111 0.000 0.820 97 K CB 1.234 33.783 32.500 0.082 0.000 1.345 97 K HN 0.786 nan 8.250 nan 0.000 0.432 98 G N 1.648 110.551 108.800 0.171 0.000 2.448 98 G HA2 0.205 4.009 3.960 -0.261 0.000 0.285 98 G HA3 0.205 4.009 3.960 -0.261 0.000 0.285 98 G C -0.004 175.003 174.900 0.178 0.000 1.176 98 G CA -0.773 44.458 45.100 0.218 0.000 0.852 98 G HN 0.592 nan 8.290 nan 0.000 0.530 99 K N 0.899 121.426 120.400 0.211 0.000 2.305 99 K HA 0.021 4.184 4.320 -0.261 0.000 0.199 99 K C 1.294 177.987 176.600 0.156 0.000 1.047 99 K CA 0.091 56.483 56.287 0.176 0.000 0.976 99 K CB 0.039 32.667 32.500 0.213 0.000 0.765 99 K HN 0.543 nan 8.250 nan 0.000 0.474 100 M N 2.792 122.503 119.600 0.185 0.000 2.429 100 M HA -0.042 4.281 4.480 -0.261 0.000 0.334 100 M C 0.896 177.259 176.300 0.105 0.000 1.560 100 M CA 0.242 55.635 55.300 0.154 0.000 1.291 100 M CB 0.580 33.298 32.600 0.197 0.000 1.754 100 M HN 0.085 nan 8.290 nan 0.000 0.456 101 T N 2.807 117.422 114.554 0.101 0.000 3.023 101 T HA 0.013 4.207 4.350 -0.261 0.000 0.266 101 T C 0.405 175.148 174.700 0.071 0.000 1.093 101 T CA 0.085 62.228 62.100 0.071 0.000 1.129 101 T CB -0.229 68.678 68.868 0.066 0.000 0.899 101 T HN 0.557 nan 8.240 nan 0.000 0.491 102 F N 2.706 122.631 119.950 -0.042 0.000 2.471 102 F HA 0.443 4.801 4.527 -0.282 0.000 0.353 102 F C 0.211 175.952 175.800 -0.099 0.000 1.113 102 F CA -0.543 57.420 58.000 -0.061 0.000 1.262 102 F CB 0.531 39.497 39.000 -0.056 0.000 1.146 102 F HN -0.110 nan 8.300 nan 0.000 0.578 103 K N 6.689 126.538 120.400 -0.918 0.000 2.426 103 K HA 0.338 4.502 4.320 -0.261 0.000 0.254 103 K C -1.562 174.501 176.600 -0.896 0.000 0.936 103 K CA -1.174 54.706 56.287 -0.678 0.000 0.801 103 K CB 2.145 34.405 32.500 -0.401 0.000 1.139 103 K HN 0.504 nan 8.250 nan 0.000 0.424 104 L N 3.658 124.590 121.223 -0.485 0.000 2.361 104 L HA 0.136 4.319 4.340 -0.261 0.000 0.278 104 L C 1.140 177.887 176.870 -0.204 0.000 1.113 104 L CA 0.988 55.679 54.840 -0.249 0.000 0.849 104 L CB 0.662 42.677 42.059 -0.073 0.000 1.155 104 L HN 0.804 nan 8.230 nan 0.000 0.452 105 K N 3.689 123.992 120.400 -0.162 0.000 2.365 105 K HA 0.294 4.457 4.320 -0.261 0.000 0.197 105 K C 0.812 177.381 176.600 -0.052 0.000 1.042 105 K CA 1.390 57.611 56.287 -0.111 0.000 0.987 105 K CB -0.869 31.573 32.500 -0.098 0.000 0.779 105 K HN 0.665 nan 8.250 nan 0.000 0.484 106 K N 1.008 121.395 120.400 -0.021 0.000 2.292 106 K HA 0.438 4.601 4.320 -0.261 0.000 0.257 106 K C 0.474 177.091 176.600 0.029 0.000 0.940 106 K CA 0.010 56.304 56.287 0.011 0.000 0.811 106 K CB 1.224 33.742 32.500 0.030 0.000 1.120 106 K HN 0.423 nan 8.250 nan 0.000 0.428 107 E N 1.632 121.858 120.200 0.044 0.000 2.072 107 E HA -0.140 4.054 4.350 -0.261 0.000 0.191 107 E C 2.013 178.717 176.600 0.174 0.000 0.985 107 E CA 1.641 58.087 56.400 0.077 0.000 0.801 107 E CB 0.016 29.776 29.700 0.102 0.000 0.750 107 E HN 0.796 nan 8.360 nan 0.000 0.452 108 A N 1.134 124.054 122.820 0.166 0.000 1.940 108 A HA -0.231 3.933 4.320 -0.261 0.000 0.219 108 A C 1.741 179.439 177.584 0.191 0.000 1.176 108 A CA 1.938 54.091 52.037 0.193 0.000 0.631 108 A CB -0.530 18.537 19.000 0.112 0.000 0.814 108 A HN 0.284 nan 8.150 nan 0.000 0.446 109 D N -0.055 120.428 120.400 0.139 0.000 2.117 109 D HA -0.014 4.469 4.640 -0.261 0.000 0.198 109 D C 2.260 178.671 176.300 0.185 0.000 0.982 109 D CA 1.460 55.545 54.000 0.141 0.000 0.828 109 D CB -0.417 40.447 40.800 0.108 0.000 0.967 109 D HN 0.413 nan 8.370 nan 0.000 0.464 110 A N 0.659 123.563 122.820 0.141 0.000 1.908 110 A HA -0.229 3.934 4.320 -0.261 0.000 0.218 110 A C 1.926 179.656 177.584 0.243 0.000 1.181 110 A CA 1.449 53.582 52.037 0.160 0.000 0.627 110 A CB -0.781 18.187 19.000 -0.053 0.000 0.818 110 A HN 0.347 nan 8.150 nan 0.000 0.445 111 H N -0.459 118.757 119.070 0.243 0.000 2.395 111 H HA -0.053 4.354 4.556 -0.247 0.000 0.299 111 H C 1.982 177.455 175.328 0.241 0.000 1.070 111 H CA 1.464 57.650 56.048 0.231 0.000 1.356 111 H CB -0.330 29.518 29.762 0.142 0.000 1.401 111 H HN 0.655 nan 8.280 nan 0.000 0.524 112 N N 0.522 119.407 118.700 0.307 0.000 2.058 112 N HA -0.102 4.482 4.740 -0.261 0.000 0.191 112 N C 2.014 177.661 175.510 0.228 0.000 1.037 112 N CA 0.815 53.998 53.050 0.221 0.000 0.848 112 N CB 0.027 38.611 38.487 0.162 0.000 1.021 112 N HN 0.143 nan 8.380 nan 0.000 0.422 113 I N 0.480 121.215 120.570 0.275 0.000 2.208 113 I HA -0.300 3.714 4.170 -0.261 0.000 0.245 113 I C 2.242 178.477 176.117 0.197 0.000 1.097 113 I CA 1.059 62.549 61.300 0.318 0.000 1.363 113 I CB -0.257 38.013 38.000 0.450 0.000 1.051 113 I HN 0.471 nan 8.210 nan 0.000 0.413 114 W N 1.893 123.168 121.300 -0.042 0.000 2.358 114 W HA -0.244 4.195 4.660 -0.368 0.000 0.303 114 W C 2.547 178.971 176.519 -0.159 0.000 1.208 114 W CA 1.695 58.843 57.345 -0.327 0.000 1.274 114 W CB -0.049 29.209 29.460 -0.336 0.000 1.138 114 W HN 0.159 nan 8.180 nan 0.000 0.515 115 A N -0.188 122.658 122.820 0.043 0.000 1.933 115 A HA -0.296 3.867 4.320 -0.261 0.000 0.218 115 A C 1.784 179.300 177.584 -0.113 0.000 1.175 115 A CA 1.781 53.803 52.037 -0.025 0.000 0.628 115 A CB -1.629 17.428 19.000 0.095 0.000 0.814 115 A HN 0.527 nan 8.150 nan 0.000 0.444 116 Y N 0.539 120.734 120.300 -0.174 0.000 2.200 116 Y HA -0.101 4.283 4.550 -0.275 0.000 0.290 116 Y C 1.873 177.569 175.900 -0.341 0.000 1.137 116 Y CA 1.618 59.594 58.100 -0.208 0.000 1.163 116 Y CB -0.335 38.034 38.460 -0.152 0.000 0.988 116 Y HN 0.206 nan 8.280 nan 0.000 0.518 117 L N -0.033 120.833 121.223 -0.596 0.000 2.093 117 L HA -0.225 3.959 4.340 -0.261 0.000 0.208 117 L C 2.514 178.915 176.870 -0.781 0.000 1.085 117 L CA 1.224 55.586 54.840 -0.797 0.000 0.755 117 L CB -0.632 40.931 42.059 -0.827 0.000 0.904 117 L HN 0.257 nan 8.230 nan 0.000 0.435 118 Q N -0.286 119.038 119.800 -0.793 0.000 2.226 118 Q HA -0.259 3.924 4.340 -0.261 0.000 0.204 118 Q C 2.071 177.832 176.000 -0.399 0.000 0.975 118 Q CA 1.505 56.945 55.803 -0.605 0.000 0.866 118 Q CB 0.060 28.502 28.738 -0.494 0.000 0.915 118 Q HN 0.558 nan 8.270 nan 0.000 0.440 119 Q N -0.211 119.352 119.800 -0.394 0.000 2.134 119 Q HA -0.075 4.108 4.340 -0.261 0.000 0.195 119 Q C 1.803 177.614 176.000 -0.315 0.000 0.958 119 Q CA 1.236 56.864 55.803 -0.292 0.000 0.840 119 Q CB 0.538 29.143 28.738 -0.222 0.000 0.918 119 Q HN 0.282 nan 8.270 nan 0.000 0.467 120 V N -3.574 116.053 119.914 -0.479 0.000 3.528 120 V HA 0.565 4.528 4.120 -0.261 0.000 0.294 120 V C 0.789 176.708 176.094 -0.292 0.000 1.404 120 V CA 0.535 62.606 62.300 -0.381 0.000 1.065 120 V CB 0.775 32.304 31.823 -0.490 0.000 0.904 120 V HN 0.200 nan 8.190 nan 0.000 0.435 121 A N 0.238 122.817 122.820 -0.402 0.000 2.594 121 A HA 0.683 4.846 4.320 -0.261 0.000 0.287 121 A C 0.296 177.570 177.584 -0.515 0.000 1.227 121 A CA -0.015 51.787 52.037 -0.393 0.000 0.952 121 A CB 0.125 18.864 19.000 -0.436 0.000 1.161 121 A HN 0.366 nan 8.150 nan 0.000 0.524 122 V N 1.249 120.925 119.914 -0.395 0.000 2.383 122 V HA 0.300 4.263 4.120 -0.261 0.000 0.275 122 V C 0.529 176.423 176.094 -0.332 0.000 1.036 122 V CA -0.540 61.551 62.300 -0.348 0.000 0.889 122 V CB 1.064 32.744 31.823 -0.237 0.000 0.985 122 V HN 0.609 nan 8.190 nan 0.000 0.459 123 R N 6.391 126.658 120.500 -0.389 0.000 2.265 123 R HA 0.507 4.690 4.340 -0.261 0.000 0.314 123 R C -2.056 174.191 176.300 -0.088 0.000 1.053 123 R CA -1.052 54.911 56.100 -0.228 0.000 0.931 123 R CB 0.904 31.061 30.300 -0.238 0.000 1.024 123 R HN 0.610 nan 8.270 nan 0.000 0.457 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 124 P CB 0.000 31.700 31.700 0.000 0.000 0.726