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 1duc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLAYQGTQIK EKRDEDAGFD LCVPYDIMIP VSDTKIIPTD VKIQVPPNSF DATA SEQUENCE GWVTGKSSMA KQGLLINGGI IDEGYTGEIQ VICTNIGKSN IKLIEGQKFA DATA SEQUENCE QLIILQHHSN SRQPWDEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.343 55.300 0.072 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 L N 1.100 122.381 121.223 0.097 0.000 2.940 2 L HA 1.064 5.404 4.340 0.001 0.000 0.270 2 L C -1.948 174.961 176.870 0.065 0.000 1.030 2 L CA -0.810 54.082 54.840 0.087 0.000 0.928 2 L CB 1.598 43.723 42.059 0.110 0.000 1.506 2 L HN 0.847 nan 8.230 nan 0.000 0.405 3 A N 0.733 123.576 122.820 0.038 0.000 2.356 3 A HA 0.967 5.288 4.320 0.001 0.000 0.323 3 A C -1.441 176.160 177.584 0.027 0.000 1.119 3 A CA -0.382 51.635 52.037 -0.034 0.000 0.790 3 A CB 1.329 20.301 19.000 -0.047 0.000 1.273 3 A HN 1.170 nan 8.150 nan 0.000 0.452 4 Y N -1.758 118.485 120.300 -0.095 0.000 2.638 4 Y HA 0.757 5.308 4.550 0.001 0.000 0.335 4 Y C -0.770 175.080 175.900 -0.084 0.000 1.155 4 Y CA -1.006 57.024 58.100 -0.116 0.000 1.046 4 Y CB 0.943 39.272 38.460 -0.218 0.000 1.303 4 Y HN 0.665 nan 8.280 nan 0.000 0.460 5 Q N 0.689 120.575 119.800 0.143 0.000 2.501 5 Q HA 0.744 5.084 4.340 0.001 0.000 0.288 5 Q C -0.973 175.098 176.000 0.120 0.000 1.051 5 Q CA -0.963 54.886 55.803 0.077 0.000 0.788 5 Q CB 3.270 32.021 28.738 0.021 0.000 1.469 5 Q HN 1.398 nan 8.270 nan 0.000 0.416 6 G N -0.432 108.422 108.800 0.089 0.000 2.362 6 G HA2 -0.068 3.893 3.960 0.001 0.000 0.656 6 G HA3 -0.068 3.893 3.960 0.001 0.000 0.656 6 G C 0.032 174.973 174.900 0.069 0.000 1.376 6 G CA -0.120 45.020 45.100 0.067 0.000 0.971 6 G HN 0.627 nan 8.290 nan 0.000 0.636 7 T N -2.748 111.835 114.554 0.049 0.000 3.044 7 T HA 0.193 4.543 4.350 0.001 0.000 0.250 7 T C 1.418 176.142 174.700 0.040 0.000 1.081 7 T CA 1.189 63.317 62.100 0.047 0.000 1.040 7 T CB 0.289 69.179 68.868 0.036 0.000 0.962 7 T HN 0.512 nan 8.240 nan 0.000 0.506 8 Q N 0.734 120.555 119.800 0.035 0.000 2.228 8 Q HA 0.474 4.815 4.340 0.001 0.000 0.211 8 Q C -0.281 175.733 176.000 0.024 0.000 0.890 8 Q CA -0.187 55.638 55.803 0.037 0.000 0.953 8 Q CB 0.194 28.961 28.738 0.048 0.000 1.053 8 Q HN 0.637 nan 8.270 nan 0.000 0.471 9 I N -0.134 120.433 120.570 -0.005 0.000 2.545 9 I HA 0.361 4.531 4.170 0.001 0.000 0.292 9 I C -1.231 174.872 176.117 -0.023 0.000 1.040 9 I CA -0.886 60.368 61.300 -0.076 0.000 1.068 9 I CB 1.511 39.358 38.000 -0.255 0.000 1.251 9 I HN -0.188 nan 8.210 nan 0.000 0.424 10 K N 6.515 126.927 120.400 0.020 0.000 2.203 10 K HA 0.395 4.715 4.320 0.001 0.000 0.251 10 K C -0.554 176.138 176.600 0.153 0.000 0.944 10 K CA -0.589 55.743 56.287 0.076 0.000 0.829 10 K CB 1.373 33.908 32.500 0.058 0.000 1.125 10 K HN 0.635 nan 8.250 nan 0.000 0.430 11 E N 2.675 122.981 120.200 0.177 0.000 2.437 11 E HA -0.057 4.294 4.350 0.001 0.000 0.263 11 E C -0.478 176.196 176.600 0.124 0.000 1.030 11 E CA 0.636 57.176 56.400 0.233 0.000 0.934 11 E CB 0.794 30.604 29.700 0.183 0.000 0.943 11 E HN 0.505 nan 8.360 nan 0.000 0.444 12 K N 2.133 122.556 120.400 0.039 0.000 2.306 12 K HA 0.544 4.865 4.320 0.001 0.000 0.236 12 K C -0.301 176.240 176.600 -0.099 0.000 1.013 12 K CA -0.930 55.283 56.287 -0.124 0.000 0.857 12 K CB 1.410 33.640 32.500 -0.451 0.000 1.214 12 K HN 0.211 nan 8.250 nan 0.000 0.449 13 R N 0.412 120.849 120.500 -0.106 0.000 2.531 13 R HA 0.080 4.421 4.340 0.001 0.000 0.273 13 R C 0.237 176.472 176.300 -0.108 0.000 1.070 13 R CA -0.564 55.488 56.100 -0.080 0.000 1.112 13 R CB 0.432 30.694 30.300 -0.064 0.000 1.049 13 R HN 0.674 nan 8.270 nan 0.000 0.508 14 D N 1.630 121.986 120.400 -0.073 0.000 2.178 14 D HA -0.163 4.478 4.640 0.001 0.000 0.201 14 D C 1.397 177.649 176.300 -0.080 0.000 0.980 14 D CA 1.294 55.249 54.000 -0.075 0.000 0.842 14 D CB 0.159 40.933 40.800 -0.043 0.000 0.948 14 D HN 0.618 nan 8.370 nan 0.000 0.472 15 E N 0.857 121.016 120.200 -0.069 0.000 2.502 15 E HA -0.045 4.306 4.350 0.001 0.000 0.194 15 E C -0.388 176.167 176.600 -0.075 0.000 1.062 15 E CA 0.241 56.605 56.400 -0.061 0.000 0.867 15 E CB 0.070 29.744 29.700 -0.044 0.000 0.888 15 E HN 0.106 nan 8.360 nan 0.000 0.510 16 D N 0.571 120.907 120.400 -0.106 0.000 2.181 16 D HA 0.355 4.996 4.640 0.001 0.000 0.248 16 D C 0.474 176.680 176.300 -0.156 0.000 1.020 16 D CA -0.081 53.845 54.000 -0.124 0.000 0.891 16 D CB 1.936 42.650 40.800 -0.143 0.000 1.187 16 D HN 0.062 nan 8.370 nan 0.000 0.443 17 A N 1.408 124.146 122.820 -0.138 0.000 2.016 17 A HA 0.307 4.628 4.320 0.001 0.000 0.217 17 A C 1.025 178.494 177.584 -0.192 0.000 1.162 17 A CA 1.215 53.172 52.037 -0.133 0.000 0.662 17 A CB -0.025 18.921 19.000 -0.090 0.000 0.812 17 A HN 0.509 nan 8.150 nan 0.000 0.450 18 G N -2.255 106.404 108.800 -0.235 0.000 2.680 18 G HA2 0.538 4.498 3.960 0.001 0.000 0.290 18 G HA3 0.538 4.498 3.960 0.001 0.000 0.290 18 G C -1.052 173.655 174.900 -0.323 0.000 1.355 18 G CA -0.791 44.169 45.100 -0.233 0.000 0.903 18 G HN 0.030 nan 8.290 nan 0.000 0.474 19 F N 0.715 120.578 119.950 -0.146 0.000 2.394 19 F HA 0.296 4.824 4.527 0.001 0.000 0.340 19 F C 0.636 176.341 175.800 -0.159 0.000 1.105 19 F CA -0.520 57.383 58.000 -0.160 0.000 1.124 19 F CB 1.304 40.163 39.000 -0.236 0.000 1.145 19 F HN 0.151 nan 8.300 nan 0.000 0.505 20 D N 3.324 123.743 120.400 0.032 0.000 2.345 20 D HA 0.287 4.927 4.640 0.001 0.000 0.247 20 D C -0.244 176.053 176.300 -0.006 0.000 1.108 20 D CA 0.139 54.131 54.000 -0.014 0.000 0.894 20 D CB 1.225 42.023 40.800 -0.003 0.000 1.203 20 D HN 0.298 nan 8.370 nan 0.000 0.430 21 L N 1.766 122.960 121.223 -0.048 0.000 2.317 21 L HA 0.447 4.788 4.340 0.001 0.000 0.281 21 L C -0.354 176.622 176.870 0.177 0.000 1.024 21 L CA -0.805 54.030 54.840 -0.009 0.000 0.810 21 L CB 1.732 43.698 42.059 -0.154 0.000 1.240 21 L HN 0.289 nan 8.230 nan 0.000 0.427 22 C N 1.954 121.396 119.300 0.236 0.000 2.507 22 C HA 0.477 4.937 4.460 0.001 0.000 0.319 22 C C 0.493 175.556 174.990 0.122 0.000 1.208 22 C CA -0.859 58.294 59.018 0.224 0.000 1.619 22 C CB 1.779 29.574 27.740 0.091 0.000 2.230 22 C HN 0.486 nan 8.230 nan 0.000 0.492 23 V N 5.271 125.090 119.914 -0.158 0.000 2.655 23 V HA 0.093 4.214 4.120 0.001 0.000 0.300 23 V C -0.857 175.011 176.094 -0.377 0.000 1.044 23 V CA -0.121 61.819 62.300 -0.600 0.000 1.095 23 V CB 1.148 32.627 31.823 -0.573 0.000 0.952 23 V HN 0.820 nan 8.190 nan 0.000 0.485 24 P HA 0.039 nan 4.420 nan 0.000 0.226 24 P C -0.629 176.505 177.300 -0.275 0.000 1.161 24 P CA 1.027 63.909 63.100 -0.363 0.000 0.804 24 P CB 0.314 31.768 31.700 -0.409 0.000 0.829 25 Y N -3.248 116.989 120.300 -0.105 0.000 2.677 25 Y HA 0.491 5.041 4.550 0.001 0.000 0.334 25 Y C -0.792 175.053 175.900 -0.091 0.000 1.196 25 Y CA -2.211 55.843 58.100 -0.075 0.000 1.059 25 Y CB -0.569 37.858 38.460 -0.054 0.000 1.315 25 Y HN -0.370 nan 8.280 nan 0.000 0.455 26 D N 1.964 122.462 120.400 0.162 0.000 2.455 26 D HA 0.376 5.017 4.640 0.001 0.000 0.241 26 D C -0.670 175.708 176.300 0.129 0.000 1.138 26 D CA 0.909 54.956 54.000 0.079 0.000 0.877 26 D CB 1.632 42.460 40.800 0.047 0.000 1.187 26 D HN 0.740 nan 8.370 nan 0.000 0.451 27 I N 1.011 121.612 120.570 0.052 0.000 2.743 27 I HA 0.207 4.377 4.170 0.001 0.000 0.292 27 I C -1.665 174.464 176.117 0.020 0.000 1.343 27 I CA -0.651 60.689 61.300 0.067 0.000 1.038 27 I CB 1.942 40.007 38.000 0.107 0.000 1.311 27 I HN 0.132 nan 8.210 nan 0.000 0.426 28 M N 8.010 127.624 119.600 0.024 0.000 2.300 28 M HA 0.549 5.029 4.480 0.001 0.000 0.348 28 M C -1.554 174.757 176.300 0.018 0.000 1.151 28 M CA -0.552 54.757 55.300 0.014 0.000 1.046 28 M CB 1.363 33.970 32.600 0.012 0.000 1.647 28 M HN 0.507 nan 8.290 nan 0.000 0.451 29 I N 6.967 127.547 120.570 0.017 0.000 2.420 29 I HA 0.322 4.493 4.170 0.001 0.000 0.282 29 I C -2.268 173.860 176.117 0.019 0.000 1.019 29 I CA -1.879 59.434 61.300 0.022 0.000 1.130 29 I CB 1.820 39.837 38.000 0.027 0.000 1.262 29 I HN 0.378 nan 8.210 nan 0.000 0.454 30 P HA 0.034 nan 4.420 nan 0.000 0.269 30 P C -0.153 177.156 177.300 0.016 0.000 1.215 30 P CA -0.257 62.852 63.100 0.015 0.000 0.780 30 P CB 0.512 32.220 31.700 0.013 0.000 0.898 31 V N 2.834 122.756 119.914 0.014 0.000 2.681 31 V HA -0.146 3.974 4.120 0.001 0.000 0.306 31 V C 1.160 177.263 176.094 0.014 0.000 1.077 31 V CA 1.566 63.875 62.300 0.014 0.000 1.224 31 V CB -0.849 30.981 31.823 0.011 0.000 0.879 31 V HN 0.855 nan 8.190 nan 0.000 0.494 32 S N 0.961 116.671 115.700 0.016 0.000 2.981 32 S HA -0.191 4.279 4.470 0.001 0.000 0.274 32 S C 0.375 174.986 174.600 0.018 0.000 1.297 32 S CA 1.464 59.674 58.200 0.016 0.000 1.266 32 S CB -0.929 62.279 63.200 0.013 0.000 1.542 32 S HN 1.008 nan 8.310 nan 0.000 0.674 33 D N 0.738 121.149 120.400 0.020 0.000 2.387 33 D HA 0.603 5.244 4.640 0.001 0.000 0.251 33 D C 0.074 176.390 176.300 0.027 0.000 1.141 33 D CA 0.329 54.343 54.000 0.022 0.000 0.987 33 D CB 1.075 41.888 40.800 0.022 0.000 1.116 33 D HN 0.120 nan 8.370 nan 0.000 0.491 34 T N 2.115 116.686 114.554 0.029 0.000 2.812 34 T HA 0.428 4.778 4.350 0.001 0.000 0.282 34 T C -0.494 174.230 174.700 0.041 0.000 0.990 34 T CA -0.836 61.285 62.100 0.035 0.000 0.960 34 T CB 1.257 70.144 68.868 0.032 0.000 0.948 34 T HN 0.089 nan 8.240 nan 0.000 0.438 35 K N 2.711 123.141 120.400 0.050 0.000 2.316 35 K HA 0.552 4.873 4.320 0.001 0.000 0.251 35 K C -0.776 175.866 176.600 0.069 0.000 0.934 35 K CA -0.716 55.605 56.287 0.058 0.000 0.802 35 K CB 2.670 35.206 32.500 0.060 0.000 1.171 35 K HN 0.519 nan 8.250 nan 0.000 0.426 36 I N 3.769 124.382 120.570 0.072 0.000 2.306 36 I HA 0.298 4.469 4.170 0.001 0.000 0.288 36 I C -0.010 176.162 176.117 0.092 0.000 1.036 36 I CA -0.446 60.902 61.300 0.079 0.000 1.221 36 I CB 0.504 38.545 38.000 0.069 0.000 1.385 36 I HN 0.302 nan 8.210 nan 0.000 0.472 37 I N 9.140 129.773 120.570 0.105 0.000 2.315 37 I HA 0.303 4.474 4.170 0.001 0.000 0.291 37 I C -2.043 174.127 176.117 0.088 0.000 1.006 37 I CA -1.868 59.471 61.300 0.065 0.000 1.265 37 I CB 0.996 39.006 38.000 0.016 0.000 1.387 37 I HN 0.296 nan 8.210 nan 0.000 0.475 38 P HA 0.191 nan 4.420 nan 0.000 0.279 38 P C -0.539 176.792 177.300 0.052 0.000 1.239 38 P CA -0.196 62.950 63.100 0.076 0.000 0.789 38 P CB 1.301 33.062 31.700 0.101 0.000 0.933 39 T N -1.853 112.750 114.554 0.081 0.000 2.910 39 T HA 0.420 4.771 4.350 0.001 0.000 0.287 39 T C 0.311 175.049 174.700 0.064 0.000 1.050 39 T CA -0.603 61.539 62.100 0.071 0.000 1.011 39 T CB 1.079 70.001 68.868 0.090 0.000 1.195 39 T HN 0.350 nan 8.240 nan 0.000 0.540 40 D N -0.001 120.430 120.400 0.052 0.000 2.427 40 D HA 0.190 4.830 4.640 0.001 0.000 0.224 40 D C 0.061 176.389 176.300 0.047 0.000 1.157 40 D CA -0.353 53.676 54.000 0.048 0.000 0.828 40 D CB -0.425 40.400 40.800 0.041 0.000 0.974 40 D HN 0.331 nan 8.370 nan 0.000 0.498 41 V N 0.600 120.545 119.914 0.051 0.000 2.498 41 V HA 0.307 4.427 4.120 0.001 0.000 0.279 41 V C 0.284 176.412 176.094 0.057 0.000 1.048 41 V CA -0.394 61.931 62.300 0.041 0.000 0.967 41 V CB 1.211 33.037 31.823 0.005 0.000 0.988 41 V HN 0.030 nan 8.190 nan 0.000 0.473 42 K N 5.744 126.177 120.400 0.055 0.000 2.422 42 K HA 0.767 5.087 4.320 0.001 0.000 0.251 42 K C -0.970 175.669 176.600 0.065 0.000 0.933 42 K CA -0.641 55.678 56.287 0.053 0.000 0.798 42 K CB 2.704 35.212 32.500 0.013 0.000 1.238 42 K HN 0.714 nan 8.250 nan 0.000 0.428 43 I N -1.699 118.915 120.570 0.073 0.000 2.934 43 I HA 0.453 4.624 4.170 0.001 0.000 0.306 43 I C -1.334 174.823 176.117 0.067 0.000 1.110 43 I CA -0.987 60.358 61.300 0.074 0.000 1.019 43 I CB 2.328 40.364 38.000 0.059 0.000 1.227 43 I HN 0.474 nan 8.210 nan 0.000 0.434 44 Q N 3.786 123.620 119.800 0.056 0.000 2.310 44 Q HA 0.606 4.947 4.340 0.001 0.000 0.270 44 Q C -0.946 175.087 176.000 0.054 0.000 1.025 44 Q CA -0.867 54.965 55.803 0.049 0.000 0.772 44 Q CB 3.055 31.807 28.738 0.024 0.000 1.253 44 Q HN 0.702 nan 8.270 nan 0.000 0.450 45 V N -0.345 119.608 119.914 0.064 0.000 2.994 45 V HA 0.751 4.872 4.120 0.001 0.000 0.318 45 V C -2.588 173.535 176.094 0.047 0.000 1.085 45 V CA -2.478 59.858 62.300 0.059 0.000 0.998 45 V CB 1.083 32.948 31.823 0.071 0.000 1.063 45 V HN 0.535 nan 8.190 nan 0.000 0.447 46 P HA 0.439 nan 4.420 nan 0.000 0.274 46 P C -2.849 174.459 177.300 0.014 0.000 1.256 46 P CA -1.693 61.418 63.100 0.018 0.000 0.795 46 P CB -0.534 31.169 31.700 0.005 0.000 1.038 47 P HA 0.015 nan 4.420 nan 0.000 0.266 47 P C -0.041 177.221 177.300 -0.063 0.000 1.195 47 P CA 0.552 63.649 63.100 -0.005 0.000 0.768 47 P CB -0.057 31.638 31.700 -0.008 0.000 0.838 48 N N -1.455 117.188 118.700 -0.096 0.000 2.741 48 N HA -0.137 4.604 4.740 0.001 0.000 0.251 48 N C -0.418 174.869 175.510 -0.373 0.000 1.112 48 N CA 1.085 53.885 53.050 -0.415 0.000 0.750 48 N CB -1.585 36.627 38.487 -0.458 0.000 1.119 48 N HN 0.309 nan 8.380 nan 0.000 0.561 49 S N -0.595 115.085 115.700 -0.035 0.000 2.689 49 S HA 0.919 5.390 4.470 0.001 0.000 0.306 49 S C -0.411 174.384 174.600 0.326 0.000 1.104 49 S CA -0.703 57.549 58.200 0.086 0.000 0.973 49 S CB 1.742 64.955 63.200 0.022 0.000 1.121 49 S HN 0.309 nan 8.310 nan 0.000 0.523 50 F N -1.570 118.445 119.950 0.108 0.000 2.668 50 F HA 0.827 5.355 4.527 0.001 0.000 0.309 50 F C -0.221 175.650 175.800 0.118 0.000 1.117 50 F CA -1.212 56.858 58.000 0.116 0.000 0.951 50 F CB 0.576 39.643 39.000 0.111 0.000 1.323 50 F HN 0.631 nan 8.300 nan 0.000 0.451 51 G N 0.238 109.136 108.800 0.164 0.000 2.389 51 G HA2 0.445 4.406 3.960 0.001 0.000 0.317 51 G HA3 0.445 4.406 3.960 0.001 0.000 0.317 51 G C -2.590 172.460 174.900 0.251 0.000 1.137 51 G CA -0.618 44.534 45.100 0.086 0.000 0.870 51 G HN 0.883 nan 8.290 nan 0.000 0.496 52 W N 3.354 124.628 121.300 -0.042 0.000 2.499 52 W HA 0.559 5.219 4.660 0.001 0.000 0.320 52 W C -1.338 175.177 176.519 -0.006 0.000 1.010 52 W CA -1.510 55.858 57.345 0.039 0.000 1.267 52 W CB 1.450 30.923 29.460 0.021 0.000 1.316 52 W HN 0.333 nan 8.180 nan 0.000 0.431 53 V N 7.017 126.985 119.914 0.090 0.000 2.406 53 V HA 0.585 4.705 4.120 0.001 0.000 0.272 53 V C 0.293 176.187 176.094 -0.335 0.000 1.043 53 V CA 0.048 62.256 62.300 -0.153 0.000 0.915 53 V CB 0.729 32.504 31.823 -0.080 0.000 0.988 53 V HN 0.605 nan 8.190 nan 0.000 0.466 54 T N 3.211 117.448 114.554 -0.528 0.000 2.647 54 T HA 0.690 5.041 4.350 0.001 0.000 0.295 54 T C 0.076 174.541 174.700 -0.391 0.000 1.126 54 T CA 0.171 61.937 62.100 -0.557 0.000 1.040 54 T CB 1.748 69.909 68.868 -1.179 0.000 1.472 54 T HN 0.841 nan 8.240 nan 0.000 0.500 55 G N 1.234 109.855 108.800 -0.298 0.000 2.504 55 G HA2 0.587 4.548 3.960 0.001 0.000 0.288 55 G HA3 0.587 4.548 3.960 0.001 0.000 0.288 55 G C -0.741 174.046 174.900 -0.188 0.000 1.182 55 G CA -0.469 44.511 45.100 -0.200 0.000 0.894 55 G HN 0.647 nan 8.290 nan 0.000 0.521 56 K N 0.280 120.598 120.400 -0.137 0.000 2.095 56 K HA 0.266 4.586 4.320 0.001 0.000 0.252 56 K C 1.207 177.767 176.600 -0.067 0.000 0.977 56 K CA -0.575 55.651 56.287 -0.101 0.000 0.900 56 K CB 1.798 34.254 32.500 -0.072 0.000 1.060 56 K HN 0.442 nan 8.250 nan 0.000 0.449 57 S N 0.977 116.643 115.700 -0.056 0.000 2.383 57 S HA -0.135 4.336 4.470 0.001 0.000 0.227 57 S C 1.784 176.370 174.600 -0.023 0.000 1.026 57 S CA 2.022 60.200 58.200 -0.037 0.000 0.981 57 S CB -0.085 63.095 63.200 -0.034 0.000 0.818 57 S HN 0.678 nan 8.310 nan 0.000 0.472 58 S N 0.887 116.575 115.700 -0.020 0.000 2.402 58 S HA -0.002 4.469 4.470 0.001 0.000 0.229 58 S C 1.827 176.427 174.600 -0.001 0.000 1.021 58 S CA 0.983 59.178 58.200 -0.008 0.000 0.974 58 S CB -0.381 62.816 63.200 -0.004 0.000 0.800 58 S HN 0.398 nan 8.310 nan 0.000 0.484 59 M N 1.590 121.190 119.600 0.000 0.000 2.394 59 M HA 0.401 4.881 4.480 0.001 0.000 0.266 59 M C 2.526 178.829 176.300 0.006 0.000 1.098 59 M CA 0.729 56.038 55.300 0.014 0.000 1.149 59 M CB -1.816 30.803 32.600 0.032 0.000 1.369 59 M HN 0.488 nan 8.290 nan 0.000 0.450 60 A N 0.528 123.343 122.820 -0.009 0.000 1.933 60 A HA -0.166 4.155 4.320 0.001 0.000 0.218 60 A C 2.227 179.810 177.584 -0.001 0.000 1.175 60 A CA 1.540 53.572 52.037 -0.008 0.000 0.628 60 A CB -0.543 18.446 19.000 -0.019 0.000 0.814 60 A HN 0.472 nan 8.150 nan 0.000 0.444 61 K N -0.474 119.925 120.400 -0.002 0.000 2.362 61 K HA -0.096 4.224 4.320 0.001 0.000 0.200 61 K C 1.574 178.177 176.600 0.004 0.000 1.046 61 K CA 1.192 57.480 56.287 0.001 0.000 0.952 61 K CB -0.067 32.433 32.500 -0.001 0.000 0.753 61 K HN 0.621 nan 8.250 nan 0.000 0.466 62 Q N -0.713 119.091 119.800 0.007 0.000 2.360 62 Q HA 0.091 4.431 4.340 0.001 0.000 0.202 62 Q C 0.594 176.602 176.000 0.012 0.000 0.915 62 Q CA 0.355 56.164 55.803 0.010 0.000 0.943 62 Q CB 1.033 29.779 28.738 0.013 0.000 1.064 62 Q HN 0.466 nan 8.270 nan 0.000 0.511 63 G N 1.317 110.124 108.800 0.012 0.000 2.157 63 G HA2 -0.236 3.724 3.960 0.001 0.000 0.239 63 G HA3 -0.236 3.724 3.960 0.001 0.000 0.239 63 G C -0.326 174.586 174.900 0.019 0.000 0.982 63 G CA -0.215 44.894 45.100 0.014 0.000 0.650 63 G HN 0.275 nan 8.290 nan 0.000 0.527 64 L N 0.966 122.202 121.223 0.022 0.000 2.319 64 L HA 0.820 5.161 4.340 0.001 0.000 0.280 64 L C 0.036 176.919 176.870 0.021 0.000 1.099 64 L CA -0.942 53.916 54.840 0.031 0.000 0.828 64 L CB 1.172 43.260 42.059 0.047 0.000 1.150 64 L HN 0.291 nan 8.230 nan 0.000 0.442 65 L N 6.331 127.569 121.223 0.025 0.000 2.333 65 L HA 0.565 4.905 4.340 0.001 0.000 0.280 65 L C -0.923 175.957 176.870 0.016 0.000 1.004 65 L CA -0.292 54.559 54.840 0.017 0.000 0.820 65 L CB 1.264 43.337 42.059 0.023 0.000 1.247 65 L HN 0.425 nan 8.230 nan 0.000 0.416 66 I N 4.767 125.334 120.570 -0.006 0.000 2.325 66 I HA 0.353 4.524 4.170 0.001 0.000 0.291 66 I C 0.027 176.154 176.117 0.016 0.000 1.019 66 I CA -0.116 61.173 61.300 -0.017 0.000 1.302 66 I CB 0.651 38.599 38.000 -0.088 0.000 1.401 66 I HN 0.655 nan 8.210 nan 0.000 0.485 67 N N 3.492 122.210 118.700 0.030 0.000 2.362 67 N HA 0.707 5.447 4.740 0.001 0.000 0.299 67 N C 0.460 175.999 175.510 0.048 0.000 1.170 67 N CA 0.769 53.847 53.050 0.046 0.000 0.825 67 N CB 2.280 40.789 38.487 0.036 0.000 1.299 67 N HN 0.825 nan 8.380 nan 0.000 0.502 68 G N 1.278 110.113 108.800 0.057 0.000 2.588 68 G HA2 -0.060 3.900 3.960 0.001 0.000 0.273 68 G HA3 -0.060 3.900 3.960 0.001 0.000 0.273 68 G C 0.656 175.613 174.900 0.095 0.000 1.211 68 G CA 0.710 45.837 45.100 0.046 0.000 0.958 68 G HN 1.780 nan 8.290 nan 0.000 0.543 69 G N -1.367 107.483 108.800 0.083 0.000 2.157 69 G HA2 -0.065 3.896 3.960 0.001 0.000 0.248 69 G HA3 -0.065 3.896 3.960 0.001 0.000 0.248 69 G C 0.296 175.329 174.900 0.221 0.000 0.979 69 G CA 0.795 45.983 45.100 0.146 0.000 0.650 69 G HN 1.543 nan 8.290 nan 0.000 0.529 70 I N 2.032 122.677 120.570 0.125 0.000 2.304 70 I HA 0.370 4.541 4.170 0.001 0.000 0.291 70 I C 0.144 176.303 176.117 0.070 0.000 1.018 70 I CA -1.254 60.131 61.300 0.140 0.000 1.260 70 I CB 1.042 39.031 38.000 -0.018 0.000 1.390 70 I HN -0.069 nan 8.210 nan 0.000 0.475 71 I N 5.669 126.335 120.570 0.160 0.000 2.306 71 I HA 0.252 4.422 4.170 0.001 0.000 0.288 71 I C 0.511 176.717 176.117 0.148 0.000 1.036 71 I CA -0.576 60.761 61.300 0.061 0.000 1.221 71 I CB 0.332 38.387 38.000 0.091 0.000 1.385 71 I HN 0.405 nan 8.210 nan 0.000 0.472 72 D N 4.863 125.311 120.400 0.080 0.000 2.357 72 D HA -0.013 4.627 4.640 0.001 0.000 0.242 72 D C 1.157 177.569 176.300 0.188 0.000 1.153 72 D CA -0.093 53.980 54.000 0.122 0.000 0.918 72 D CB 1.836 42.676 40.800 0.067 0.000 1.181 72 D HN 0.563 nan 8.370 nan 0.000 0.435 73 E N 1.386 121.698 120.200 0.186 0.000 2.118 73 E HA -0.162 4.189 4.350 0.001 0.000 0.195 73 E C 1.694 178.378 176.600 0.140 0.000 0.992 73 E CA 1.134 57.633 56.400 0.164 0.000 0.804 73 E CB -0.191 29.604 29.700 0.158 0.000 0.741 73 E HN 0.621 nan 8.360 nan 0.000 0.458 74 G N -0.268 108.611 108.800 0.131 0.000 2.848 74 G HA2 -0.189 3.772 3.960 0.001 0.000 0.208 74 G HA3 -0.189 3.772 3.960 0.001 0.000 0.208 74 G C 0.133 175.125 174.900 0.153 0.000 1.152 74 G CA -0.190 44.977 45.100 0.113 0.000 0.789 74 G HN 0.257 nan 8.290 nan 0.000 0.531 75 Y N 2.266 122.593 120.300 0.044 0.000 2.377 75 Y HA 0.345 4.895 4.550 0.001 0.000 0.330 75 Y C 1.372 177.292 175.900 0.034 0.000 1.108 75 Y CA -0.114 58.008 58.100 0.038 0.000 1.308 75 Y CB 1.350 39.837 38.460 0.046 0.000 1.216 75 Y HN 0.027 nan 8.280 nan 0.000 0.518 76 T N 1.454 115.758 114.554 -0.417 0.000 3.132 76 T HA 0.404 4.754 4.350 0.001 0.000 0.274 76 T C 0.782 175.160 174.700 -0.536 0.000 1.011 76 T CA 0.072 61.969 62.100 -0.338 0.000 0.899 76 T CB -0.279 68.488 68.868 -0.169 0.000 1.089 76 T HN 0.713 nan 8.240 nan 0.000 0.543 77 G N 0.689 108.788 108.800 -1.168 0.000 2.494 77 G HA2 0.518 4.479 3.960 0.001 0.000 0.270 77 G HA3 0.518 4.479 3.960 0.001 0.000 0.270 77 G C -0.735 173.977 174.900 -0.313 0.000 1.423 77 G CA -0.807 43.870 45.100 -0.706 0.000 1.055 77 G HN 0.453 nan 8.290 nan 0.000 0.536 78 E N -0.721 119.475 120.200 -0.005 0.000 2.249 78 E HA 0.271 4.622 4.350 0.001 0.000 0.280 78 E C -0.064 176.709 176.600 0.289 0.000 1.016 78 E CA -0.241 56.235 56.400 0.127 0.000 0.830 78 E CB 1.837 31.589 29.700 0.086 0.000 1.081 78 E HN 0.205 nan 8.360 nan 0.000 0.395 79 I N 3.261 123.973 120.570 0.237 0.000 2.683 79 I HA -0.102 4.068 4.170 0.001 0.000 0.286 79 I C 0.443 176.635 176.117 0.125 0.000 1.175 79 I CA 0.677 62.085 61.300 0.180 0.000 1.429 79 I CB 0.309 38.368 38.000 0.098 0.000 1.371 79 I HN 0.352 nan 8.210 nan 0.000 0.569 80 Q N 5.079 124.934 119.800 0.091 0.000 2.274 80 Q HA 0.539 4.880 4.340 0.001 0.000 0.260 80 Q C -1.164 174.871 176.000 0.059 0.000 0.974 80 Q CA -0.835 55.018 55.803 0.084 0.000 0.876 80 Q CB 2.879 31.663 28.738 0.075 0.000 1.297 80 Q HN 0.395 nan 8.270 nan 0.000 0.446 81 V N 3.743 123.715 119.914 0.097 0.000 2.370 81 V HA 0.375 4.496 4.120 0.001 0.000 0.283 81 V C -0.245 175.906 176.094 0.095 0.000 1.023 81 V CA -0.546 61.797 62.300 0.072 0.000 0.857 81 V CB 1.186 33.065 31.823 0.094 0.000 0.985 81 V HN 0.654 nan 8.190 nan 0.000 0.443 82 I N 4.550 125.152 120.570 0.053 0.000 2.304 82 I HA 0.348 4.519 4.170 0.001 0.000 0.291 82 I C -0.268 175.886 176.117 0.063 0.000 1.018 82 I CA 0.072 61.407 61.300 0.058 0.000 1.260 82 I CB 0.798 38.821 38.000 0.038 0.000 1.390 82 I HN 0.531 nan 8.210 nan 0.000 0.475 83 C N 4.393 123.742 119.300 0.081 0.000 2.379 83 C HA 0.647 5.107 4.460 0.001 0.000 0.323 83 C C 0.395 175.420 174.990 0.060 0.000 1.262 83 C CA -0.353 58.715 59.018 0.082 0.000 1.581 83 C CB 1.468 29.284 27.740 0.128 0.000 2.221 83 C HN 0.682 nan 8.230 nan 0.000 0.497 84 T N 2.787 117.369 114.554 0.047 0.000 2.861 84 T HA 0.306 4.656 4.350 0.001 0.000 0.287 84 T C -0.481 174.240 174.700 0.035 0.000 1.003 84 T CA -0.372 61.751 62.100 0.038 0.000 0.977 84 T CB 1.169 70.056 68.868 0.031 0.000 0.996 84 T HN 0.666 nan 8.240 nan 0.000 0.448 85 N N 2.871 121.590 118.700 0.031 0.000 2.414 85 N HA 0.227 4.968 4.740 0.001 0.000 0.256 85 N C 0.542 176.066 175.510 0.022 0.000 1.029 85 N CA -0.810 52.256 53.050 0.027 0.000 0.948 85 N CB 0.359 38.861 38.487 0.025 0.000 1.102 85 N HN 0.732 nan 8.380 nan 0.000 0.496 86 I N 0.494 121.076 120.570 0.020 0.000 3.974 86 I HA 0.501 4.671 4.170 0.001 0.000 0.334 86 I C 0.883 177.009 176.117 0.015 0.000 1.437 86 I CA -0.778 60.533 61.300 0.017 0.000 1.113 86 I CB 0.351 38.361 38.000 0.018 0.000 1.063 86 I HN 0.258 nan 8.210 nan 0.000 0.400 87 G N 1.295 110.104 108.800 0.015 0.000 2.510 87 G HA2 0.340 4.300 3.960 0.001 0.000 0.280 87 G HA3 0.340 4.300 3.960 0.001 0.000 0.280 87 G C 0.299 175.206 174.900 0.011 0.000 1.386 87 G CA -0.517 44.591 45.100 0.013 0.000 1.047 87 G HN 0.215 nan 8.290 nan 0.000 0.527 88 K N -1.090 119.316 120.400 0.010 0.000 2.374 88 K HA 0.276 4.597 4.320 0.001 0.000 0.202 88 K C 0.354 176.959 176.600 0.009 0.000 1.040 88 K CA 0.054 56.347 56.287 0.009 0.000 1.085 88 K CB 0.859 33.364 32.500 0.008 0.000 0.873 88 K HN 0.257 nan 8.250 nan 0.000 0.539 89 S N 0.570 116.275 115.700 0.009 0.000 2.568 89 S HA 0.333 4.803 4.470 0.001 0.000 0.293 89 S C -0.938 173.669 174.600 0.010 0.000 1.089 89 S CA -0.912 57.293 58.200 0.009 0.000 0.945 89 S CB 0.844 64.049 63.200 0.008 0.000 1.077 89 S HN 0.079 nan 8.310 nan 0.000 0.485 90 N N 2.208 120.914 118.700 0.010 0.000 2.454 90 N HA 0.228 4.969 4.740 0.001 0.000 0.254 90 N C -0.616 174.901 175.510 0.011 0.000 1.228 90 N CA 0.519 53.575 53.050 0.010 0.000 0.900 90 N CB 0.055 38.547 38.487 0.009 0.000 1.089 90 N HN 0.555 nan 8.380 nan 0.000 0.449 91 I N 1.205 121.783 120.570 0.013 0.000 2.441 91 I HA 0.198 4.368 4.170 0.001 0.000 0.295 91 I C 0.182 176.304 176.117 0.009 0.000 0.994 91 I CA -0.931 60.377 61.300 0.013 0.000 1.144 91 I CB 1.557 39.569 38.000 0.020 0.000 1.314 91 I HN 0.203 nan 8.210 nan 0.000 0.445 92 K N 7.283 127.686 120.400 0.005 0.000 2.307 92 K HA 0.575 4.896 4.320 0.001 0.000 0.263 92 K C -1.489 175.104 176.600 -0.011 0.000 0.973 92 K CA -0.233 56.054 56.287 -0.001 0.000 0.846 92 K CB 0.805 33.306 32.500 0.001 0.000 1.100 92 K HN 0.507 nan 8.250 nan 0.000 0.438 93 L N 5.085 126.290 121.223 -0.030 0.000 2.322 93 L HA 0.520 4.861 4.340 0.001 0.000 0.279 93 L C -0.131 176.701 176.870 -0.062 0.000 1.036 93 L CA -1.084 53.719 54.840 -0.062 0.000 0.807 93 L CB 1.163 43.138 42.059 -0.140 0.000 1.226 93 L HN 0.484 nan 8.230 nan 0.000 0.433 94 I N 1.678 122.213 120.570 -0.058 0.000 2.412 94 I HA 0.184 4.355 4.170 0.001 0.000 0.296 94 I C 0.426 176.505 176.117 -0.064 0.000 0.987 94 I CA -0.507 60.769 61.300 -0.041 0.000 1.180 94 I CB 1.551 39.539 38.000 -0.021 0.000 1.340 94 I HN 0.713 nan 8.210 nan 0.000 0.455 95 E N 3.610 123.782 120.200 -0.047 0.000 2.900 95 E HA 0.005 4.356 4.350 0.001 0.000 0.259 95 E C 1.180 177.752 176.600 -0.046 0.000 0.918 95 E CA 1.343 57.712 56.400 -0.052 0.000 0.960 95 E CB 0.270 29.969 29.700 -0.002 0.000 0.908 95 E HN 0.910 nan 8.360 nan 0.000 0.511 96 G N 3.172 111.935 108.800 -0.062 0.000 2.317 96 G HA2 -0.374 3.587 3.960 0.001 0.000 0.227 96 G HA3 -0.374 3.587 3.960 0.001 0.000 0.227 96 G C 0.146 175.040 174.900 -0.010 0.000 1.042 96 G CA 0.372 45.456 45.100 -0.026 0.000 0.623 96 G HN 0.762 nan 8.290 nan 0.000 0.509 97 Q N 1.748 121.537 119.800 -0.019 0.000 2.421 97 Q HA 0.484 4.825 4.340 0.001 0.000 0.255 97 Q C 0.600 176.648 176.000 0.080 0.000 1.013 97 Q CA 0.126 55.939 55.803 0.018 0.000 0.895 97 Q CB 0.413 29.156 28.738 0.008 0.000 1.271 97 Q HN 0.674 nan 8.270 nan 0.000 0.460 98 K N 1.100 121.555 120.400 0.092 0.000 2.382 98 K HA 0.095 4.415 4.320 0.001 0.000 0.275 98 K C -0.487 176.251 176.600 0.230 0.000 1.009 98 K CA -0.167 56.202 56.287 0.137 0.000 0.970 98 K CB 0.191 32.721 32.500 0.050 0.000 0.934 98 K HN 0.828 nan 8.250 nan 0.000 0.479 99 F N -0.831 119.088 119.950 -0.050 0.000 3.022 99 F HA 0.595 5.122 4.527 0.001 0.000 0.351 99 F C -0.614 175.150 175.800 -0.059 0.000 1.170 99 F CA -0.285 57.684 58.000 -0.052 0.000 1.066 99 F CB 0.370 39.339 39.000 -0.052 0.000 1.297 99 F HN 0.771 nan 8.300 nan 0.000 0.519 100 A N 1.118 123.633 122.820 -0.509 0.000 2.490 100 A HA 0.671 4.992 4.320 0.001 0.000 0.292 100 A C -1.770 175.608 177.584 -0.344 0.000 1.047 100 A CA -0.436 51.294 52.037 -0.512 0.000 0.632 100 A CB 1.035 19.552 19.000 -0.806 0.000 1.323 100 A HN 0.560 nan 8.150 nan 0.000 0.448 101 Q N -0.254 119.364 119.800 -0.303 0.000 2.416 101 Q HA 0.797 5.137 4.340 0.001 0.000 0.281 101 Q C -1.728 174.143 176.000 -0.215 0.000 1.067 101 Q CA -0.909 54.764 55.803 -0.218 0.000 0.809 101 Q CB 2.101 30.720 28.738 -0.198 0.000 1.418 101 Q HN 1.199 nan 8.270 nan 0.000 0.411 102 L N 2.200 123.366 121.223 -0.095 0.000 2.325 102 L HA 0.630 4.970 4.340 0.001 0.000 0.281 102 L C -1.695 175.197 176.870 0.038 0.000 1.004 102 L CA -0.487 54.329 54.840 -0.040 0.000 0.823 102 L CB 1.399 43.457 42.059 -0.003 0.000 1.236 102 L HN 0.765 nan 8.230 nan 0.000 0.415 103 I N 5.510 126.079 120.570 -0.001 0.000 2.530 103 I HA 0.436 4.607 4.170 0.001 0.000 0.297 103 I C -0.688 175.456 176.117 0.045 0.000 1.011 103 I CA -0.807 60.510 61.300 0.029 0.000 1.107 103 I CB 2.012 40.021 38.000 0.014 0.000 1.285 103 I HN 0.403 nan 8.210 nan 0.000 0.436 104 I N 6.596 127.184 120.570 0.030 0.000 2.336 104 I HA 0.473 4.643 4.170 0.001 0.000 0.292 104 I C -0.119 175.912 176.117 -0.144 0.000 0.991 104 I CA -0.326 60.945 61.300 -0.049 0.000 1.227 104 I CB 1.072 39.096 38.000 0.040 0.000 1.366 104 I HN 0.382 nan 8.210 nan 0.000 0.466 105 L N 5.176 126.168 121.223 -0.385 0.000 2.283 105 L HA 0.514 4.855 4.340 0.001 0.000 0.259 105 L C -0.121 176.595 176.870 -0.256 0.000 1.027 105 L CA -0.867 53.758 54.840 -0.358 0.000 0.828 105 L CB 2.065 43.776 42.059 -0.581 0.000 1.380 105 L HN 0.468 nan 8.230 nan 0.000 0.425 106 Q N -0.087 119.667 119.800 -0.077 0.000 2.274 106 Q HA 0.376 4.716 4.340 0.001 0.000 0.260 106 Q C -1.357 174.668 176.000 0.041 0.000 0.974 106 Q CA -0.731 55.034 55.803 -0.063 0.000 0.876 106 Q CB 2.212 30.872 28.738 -0.130 0.000 1.297 106 Q HN 0.553 nan 8.270 nan 0.000 0.446 107 H N -1.249 117.839 119.070 0.031 0.000 2.651 107 H HA 0.382 4.938 4.556 0.001 0.000 0.353 107 H C -0.556 174.526 175.328 -0.410 0.000 1.178 107 H CA -0.852 55.187 56.048 -0.016 0.000 1.224 107 H CB 1.003 30.783 29.762 0.030 0.000 1.702 107 H HN 0.570 nan 8.280 nan 0.000 0.550 108 H N 1.249 120.458 119.070 0.232 0.000 2.481 108 H HA 0.238 4.795 4.556 0.001 0.000 0.273 108 H C -0.194 175.264 175.328 0.218 0.000 1.145 108 H CA -0.221 55.915 56.048 0.146 0.000 0.964 108 H CB 0.299 30.101 29.762 0.065 0.000 1.722 108 H HN 0.570 nan 8.280 nan 0.000 0.573 109 S N 1.561 117.537 115.700 0.460 0.000 2.699 109 S HA 0.102 4.572 4.470 0.001 0.000 0.251 109 S C 0.370 175.054 174.600 0.139 0.000 1.179 109 S CA -0.264 58.021 58.200 0.142 0.000 1.200 109 S CB -0.393 62.698 63.200 -0.181 0.000 0.848 109 S HN 0.355 nan 8.310 nan 0.000 0.472 110 N N 1.356 120.160 118.700 0.173 0.000 2.701 110 N HA 0.327 5.068 4.740 0.001 0.000 0.258 110 N C -1.452 174.112 175.510 0.089 0.000 1.262 110 N CA -0.167 52.958 53.050 0.124 0.000 0.780 110 N CB 1.477 40.058 38.487 0.156 0.000 1.380 110 N HN -0.027 nan 8.380 nan 0.000 0.548 111 S N 0.612 116.354 115.700 0.070 0.000 4.019 111 S HA -0.017 4.454 4.470 0.001 0.000 0.117 111 S C -0.632 173.998 174.600 0.050 0.000 0.825 111 S CA -0.783 57.451 58.200 0.056 0.000 0.799 111 S CB 0.113 63.348 63.200 0.059 0.000 1.034 111 S HN 0.574 nan 8.310 nan 0.000 0.685 112 R N 2.180 122.707 120.500 0.046 0.000 2.441 112 R HA 0.465 4.806 4.340 0.001 0.000 0.284 112 R C -0.445 175.884 176.300 0.048 0.000 1.070 112 R CA -0.187 55.943 56.100 0.050 0.000 1.047 112 R CB 0.476 30.806 30.300 0.050 0.000 1.016 112 R HN 0.392 nan 8.270 nan 0.000 0.477 113 Q N 2.911 122.743 119.800 0.054 0.000 2.445 113 Q HA 0.466 4.806 4.340 0.001 0.000 0.281 113 Q C -2.203 173.842 176.000 0.074 0.000 1.101 113 Q CA -2.019 53.811 55.803 0.044 0.000 0.833 113 Q CB 1.356 30.104 28.738 0.017 0.000 1.416 113 Q HN 0.634 nan 8.270 nan 0.000 0.451 114 P HA 0.041 nan 4.420 nan 0.000 0.271 114 P C -0.462 176.922 177.300 0.139 0.000 1.216 114 P CA -0.355 62.808 63.100 0.105 0.000 0.776 114 P CB 0.760 32.502 31.700 0.070 0.000 0.881 115 W N 3.205 124.505 121.300 -0.001 0.000 2.264 115 W HA 0.020 4.681 4.660 0.001 0.000 0.331 115 W C -0.343 176.175 176.519 -0.002 0.000 1.364 115 W CA 0.452 57.796 57.345 -0.002 0.000 1.253 115 W CB 0.629 30.087 29.460 -0.003 0.000 1.215 115 W HN 0.367 nan 8.180 nan 0.000 0.561 116 D N 4.643 124.776 120.400 -0.446 0.000 2.347 116 D HA 0.025 4.665 4.640 0.001 0.000 0.235 116 D C 1.004 177.186 176.300 -0.197 0.000 1.149 116 D CA 0.103 53.962 54.000 -0.234 0.000 0.850 116 D CB 0.966 41.632 40.800 -0.223 0.000 1.061 116 D HN 0.355 nan 8.370 nan 0.000 0.487 117 E N 2.446 122.697 120.200 0.085 0.000 2.409 117 E HA -0.084 4.267 4.350 0.001 0.000 0.198 117 E C 0.391 177.032 176.600 0.067 0.000 1.024 117 E CA 0.236 56.739 56.400 0.172 0.000 0.861 117 E CB 0.020 29.826 29.700 0.177 0.000 0.788 117 E HN 0.486 nan 8.360 nan 0.000 0.521 118 N N 0.000 118.703 118.700 0.004 0.000 1.763 118 N HA 0.000 4.741 4.740 0.001 0.000 0.220 118 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 118 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 118 N HN 0.000 nan 8.380 nan 0.000 0.667