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 2g4n_1_F DATA FIRST_RESID 1 DATA SEQUENCE EQLTKcEVFR ELKDLKGYGG VSLPEWVcTT FHTSGYDTQA IVQNNDSTEY DATA SEQUENCE GLFQINNKIW cKDDQNPHSS NIcNIScDKF LDDDLTDDIM cVKKILDKVG DATA SEQUENCE INYWLAHKAL cSEKLDQWLc EK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.625 176.600 0.042 0.000 1.382 1 E CA 0.000 56.421 56.400 0.035 0.000 0.976 1 E CB 0.000 29.718 29.700 0.030 0.000 0.812 2 Q N 3.815 123.644 119.800 0.048 0.000 2.294 2 Q HA 0.459 4.799 4.340 0.000 0.000 0.257 2 Q C -0.995 175.044 176.000 0.065 0.000 0.955 2 Q CA -0.055 55.792 55.803 0.073 0.000 0.936 2 Q CB 0.968 29.753 28.738 0.078 0.000 1.188 2 Q HN 0.483 nan 8.270 nan 0.000 0.420 3 L N 2.120 123.389 121.223 0.075 0.000 2.375 3 L HA 0.576 4.916 4.340 0.000 0.000 0.268 3 L C 0.579 177.409 176.870 -0.067 0.000 1.058 3 L CA -0.937 53.900 54.840 -0.006 0.000 0.803 3 L CB 1.539 43.566 42.059 -0.054 0.000 1.212 3 L HN 0.713 nan 8.230 nan 0.000 0.451 4 T N -2.666 111.808 114.554 -0.133 0.000 2.849 4 T HA 0.165 4.515 4.350 0.000 0.000 0.284 4 T C 0.955 175.363 174.700 -0.488 0.000 1.004 4 T CA -0.681 61.296 62.100 -0.205 0.000 1.021 4 T CB 1.362 70.172 68.868 -0.096 0.000 1.013 4 T HN 0.609 nan 8.240 nan 0.000 0.527 5 K N -0.276 119.821 120.400 -0.505 0.000 2.052 5 K HA -0.199 4.121 4.320 0.000 0.000 0.215 5 K C 2.127 178.639 176.600 -0.145 0.000 1.053 5 K CA 2.243 58.312 56.287 -0.363 0.000 0.934 5 K CB -0.609 31.847 32.500 -0.075 0.000 0.717 5 K HN 0.766 nan 8.250 nan 0.000 0.450 6 c N 0.450 118.993 118.600 -0.095 0.000 2.464 6 c HA 0.025 4.595 4.570 0.000 0.000 0.278 6 c C 2.206 176.315 174.090 0.030 0.000 1.375 6 c CA 0.224 56.539 56.329 -0.023 0.000 1.761 6 c CB -0.657 41.822 42.510 -0.051 0.000 1.944 6 c HN 0.539 nan 8.230 nan 0.000 0.509 7 E N 0.720 120.895 120.200 -0.041 0.000 2.047 7 E HA -0.148 4.202 4.350 0.000 0.000 0.191 7 E C 2.184 178.768 176.600 -0.027 0.000 0.987 7 E CA 1.195 57.575 56.400 -0.032 0.000 0.799 7 E CB -0.101 29.562 29.700 -0.063 0.000 0.752 7 E HN 0.443 nan 8.360 nan 0.000 0.449 8 V N 1.285 121.148 119.914 -0.086 0.000 2.233 8 V HA -0.292 3.828 4.120 0.000 0.000 0.247 8 V C 2.015 178.123 176.094 0.022 0.000 1.050 8 V CA 2.012 64.273 62.300 -0.065 0.000 1.010 8 V CB -0.639 31.119 31.823 -0.108 0.000 0.637 8 V HN 0.232 nan 8.190 nan 0.000 0.444 9 F N 0.922 120.842 119.950 -0.050 0.000 2.032 9 F HA -0.326 4.201 4.527 -0.000 0.000 0.297 9 F C 2.693 178.487 175.800 -0.011 0.000 1.125 9 F CA 2.434 60.432 58.000 -0.003 0.000 1.202 9 F CB -0.347 38.657 39.000 0.008 0.000 0.958 9 F HN -0.034 nan 8.300 nan 0.000 0.491 10 R N 0.023 120.647 120.500 0.207 0.000 2.094 10 R HA -0.223 4.117 4.340 0.000 0.000 0.239 10 R C 2.121 178.415 176.300 -0.010 0.000 1.137 10 R CA 2.207 58.365 56.100 0.096 0.000 0.943 10 R CB -0.685 29.660 30.300 0.075 0.000 0.850 10 R HN 0.464 nan 8.270 nan 0.000 0.433 11 E N 0.296 120.484 120.200 -0.020 0.000 2.268 11 E HA -0.101 4.249 4.350 0.000 0.000 0.195 11 E C 1.454 178.006 176.600 -0.080 0.000 0.995 11 E CA 0.603 56.977 56.400 -0.044 0.000 0.836 11 E CB 0.105 29.784 29.700 -0.034 0.000 0.763 11 E HN 0.352 nan 8.360 nan 0.000 0.491 12 L N 0.870 122.019 121.223 -0.123 0.000 2.629 12 L HA 0.084 4.424 4.340 0.000 0.000 0.230 12 L C 2.117 178.854 176.870 -0.222 0.000 1.151 12 L CA 0.013 54.744 54.840 -0.181 0.000 0.924 12 L CB -0.141 41.800 42.059 -0.195 0.000 1.137 12 L HN 0.045 nan 8.230 nan 0.000 0.457 13 K N 0.775 121.059 120.400 -0.193 0.000 2.127 13 K HA -0.251 4.069 4.320 0.000 0.000 0.208 13 K C 1.137 177.660 176.600 -0.128 0.000 1.047 13 K CA 1.795 57.978 56.287 -0.173 0.000 0.927 13 K CB 0.145 32.582 32.500 -0.106 0.000 0.716 13 K HN 0.264 nan 8.250 nan 0.000 0.450 14 D N 0.240 120.563 120.400 -0.129 0.000 2.355 14 D HA -0.015 4.625 4.640 0.000 0.000 0.218 14 D C 1.509 177.725 176.300 -0.140 0.000 1.004 14 D CA 0.408 54.340 54.000 -0.114 0.000 0.880 14 D CB 0.213 40.936 40.800 -0.128 0.000 0.911 14 D HN 0.269 nan 8.370 nan 0.000 0.528 15 L N 0.204 121.314 121.223 -0.189 0.000 2.418 15 L HA 0.023 4.363 4.340 0.000 0.000 0.218 15 L C 1.283 178.170 176.870 0.029 0.000 1.125 15 L CA 0.118 54.862 54.840 -0.160 0.000 0.835 15 L CB -0.082 41.715 42.059 -0.438 0.000 0.953 15 L HN -0.194 nan 8.230 nan 0.000 0.454 16 K N 1.276 121.667 120.400 -0.015 0.000 2.440 16 K HA -0.040 4.280 4.320 0.000 0.000 0.275 16 K C 1.116 177.763 176.600 0.079 0.000 1.082 16 K CA 0.865 57.163 56.287 0.018 0.000 1.135 16 K CB -0.034 32.447 32.500 -0.031 0.000 0.864 16 K HN 0.298 nan 8.250 nan 0.000 0.479 17 G N 3.498 112.360 108.800 0.104 0.000 2.168 17 G HA2 -0.342 3.618 3.960 0.000 0.000 0.263 17 G HA3 -0.342 3.618 3.960 0.000 0.000 0.263 17 G C -0.168 174.785 174.900 0.087 0.000 0.977 17 G CA 0.491 45.638 45.100 0.079 0.000 0.659 17 G HN 0.755 nan 8.290 nan 0.000 0.533 18 Y N 0.868 121.190 120.300 0.037 0.000 2.465 18 Y HA 0.371 4.921 4.550 0.000 0.000 0.331 18 Y C 1.513 177.437 175.900 0.039 0.000 1.102 18 Y CA 1.078 59.192 58.100 0.023 0.000 1.358 18 Y CB 0.778 39.235 38.460 -0.005 0.000 1.213 18 Y HN 1.154 nan 8.280 nan 0.000 0.525 19 G N 3.551 112.190 108.800 -0.269 0.000 2.179 19 G HA2 -0.183 3.777 3.960 0.000 0.000 0.257 19 G HA3 -0.183 3.777 3.960 0.000 0.000 0.257 19 G C 0.910 175.774 174.900 -0.059 0.000 1.010 19 G CA 0.509 45.536 45.100 -0.122 0.000 0.736 19 G HN 2.021 nan 8.290 nan 0.000 0.513 20 G N -2.716 106.049 108.800 -0.060 0.000 2.203 20 G HA2 -0.011 3.949 3.960 0.000 0.000 0.263 20 G HA3 -0.011 3.949 3.960 0.000 0.000 0.263 20 G C 0.330 175.218 174.900 -0.020 0.000 1.012 20 G CA 0.712 45.794 45.100 -0.030 0.000 0.749 20 G HN 1.694 nan 8.290 nan 0.000 0.512 21 V N 1.396 121.307 119.914 -0.005 0.000 2.394 21 V HA 0.652 4.772 4.120 0.000 0.000 0.282 21 V C 0.988 177.097 176.094 0.026 0.000 1.031 21 V CA -0.159 62.097 62.300 -0.073 0.000 0.881 21 V CB 1.532 33.188 31.823 -0.279 0.000 0.982 21 V HN 0.832 nan 8.190 nan 0.000 0.451 22 S N 4.818 120.523 115.700 0.008 0.000 2.624 22 S HA 0.367 4.837 4.470 0.000 0.000 0.263 22 S C 0.807 175.476 174.600 0.115 0.000 1.287 22 S CA -0.524 57.718 58.200 0.071 0.000 0.990 22 S CB 1.003 64.250 63.200 0.079 0.000 0.950 22 S HN 0.367 nan 8.310 nan 0.000 0.561 23 L N 1.551 122.854 121.223 0.133 0.000 2.072 23 L HA 0.188 4.528 4.340 0.000 0.000 0.205 23 L C -0.844 176.169 176.870 0.238 0.000 1.079 23 L CA 1.043 55.954 54.840 0.118 0.000 0.752 23 L CB -2.253 39.634 42.059 -0.287 0.000 0.906 23 L HN 0.569 nan 8.230 nan 0.000 0.436 24 P HA -0.163 nan 4.420 nan 0.000 0.216 24 P C 1.464 178.840 177.300 0.128 0.000 1.150 24 P CA 1.148 64.444 63.100 0.327 0.000 0.837 24 P CB 0.112 32.006 31.700 0.323 0.000 0.786 25 E N -1.398 118.828 120.200 0.042 0.000 2.070 25 E HA -0.224 4.126 4.350 0.000 0.000 0.197 25 E C 1.897 178.395 176.600 -0.170 0.000 1.004 25 E CA 1.385 57.718 56.400 -0.111 0.000 0.805 25 E CB -0.567 29.043 29.700 -0.151 0.000 0.744 25 E HN 0.355 nan 8.360 nan 0.000 0.451 26 W N -0.092 121.177 121.300 -0.050 0.000 2.388 26 W HA -0.139 4.521 4.660 0.000 0.000 0.294 26 W C 2.218 178.696 176.519 -0.068 0.000 1.212 26 W CA 0.168 57.460 57.345 -0.089 0.000 1.271 26 W CB -0.167 29.242 29.460 -0.084 0.000 1.126 26 W HN -0.062 nan 8.180 nan 0.000 0.535 27 V N -0.246 119.806 119.914 0.230 0.000 2.287 27 V HA -0.394 3.726 4.120 0.000 0.000 0.248 27 V C 2.197 178.261 176.094 -0.050 0.000 1.053 27 V CA 1.846 64.289 62.300 0.238 0.000 1.027 27 V CB -1.304 30.750 31.823 0.385 0.000 0.646 27 V HN 0.444 nan 8.190 nan 0.000 0.447 28 c N -0.063 118.172 118.600 -0.608 0.000 2.413 28 c HA -0.194 4.376 4.570 0.000 0.000 0.276 28 c C 3.021 176.827 174.090 -0.473 0.000 1.236 28 c CA 2.122 57.589 56.329 -1.436 0.000 1.735 28 c CB -1.220 40.292 42.510 -1.664 0.000 2.031 28 c HN 0.665 nan 8.230 nan 0.000 0.474 29 T N 0.373 114.810 114.554 -0.196 0.000 2.737 29 T HA -0.148 4.202 4.350 0.000 0.000 0.265 29 T C 1.878 176.619 174.700 0.068 0.000 1.038 29 T CA 2.415 64.510 62.100 -0.008 0.000 1.144 29 T CB -0.691 68.128 68.868 -0.081 0.000 0.866 29 T HN 0.868 nan 8.240 nan 0.000 0.434 30 T N 0.589 115.190 114.554 0.078 0.000 2.857 30 T HA -0.058 4.292 4.350 0.000 0.000 0.266 30 T C 1.763 176.407 174.700 -0.093 0.000 1.048 30 T CA 0.704 62.824 62.100 0.033 0.000 1.139 30 T CB -0.846 68.020 68.868 -0.002 0.000 0.874 30 T HN 0.300 nan 8.240 nan 0.000 0.455 31 F N 2.424 122.148 119.950 -0.376 0.000 2.091 31 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 31 F C 2.225 177.724 175.800 -0.500 0.000 1.103 31 F CA 1.850 59.366 58.000 -0.807 0.000 1.228 31 F CB -0.630 37.839 39.000 -0.886 0.000 0.984 31 F HN 0.295 nan 8.300 nan 0.000 0.477 32 H N -1.500 117.473 119.070 -0.162 0.000 2.436 32 H HA -0.044 4.512 4.556 0.000 0.000 0.294 32 H C 2.137 177.376 175.328 -0.149 0.000 1.048 32 H CA 1.554 57.507 56.048 -0.158 0.000 1.353 32 H CB -0.187 29.589 29.762 0.024 0.000 1.414 32 H HN 0.242 nan 8.280 nan 0.000 0.536 33 T N -0.847 113.720 114.554 0.022 0.000 2.735 33 T HA -0.103 4.247 4.350 0.000 0.000 0.256 33 T C 2.056 176.747 174.700 -0.015 0.000 1.042 33 T CA 1.609 63.757 62.100 0.080 0.000 1.147 33 T CB -0.099 68.923 68.868 0.256 0.000 0.865 33 T HN 0.436 nan 8.240 nan 0.000 0.421 34 S N -0.674 114.973 115.700 -0.088 0.000 2.549 34 S HA 0.458 4.928 4.470 0.000 0.000 0.225 34 S C 1.626 176.114 174.600 -0.188 0.000 1.039 34 S CA 0.471 58.614 58.200 -0.097 0.000 0.942 34 S CB 0.538 63.709 63.200 -0.048 0.000 0.881 34 S HN 0.733 nan 8.310 nan 0.000 0.503 35 G N 1.151 109.725 108.800 -0.378 0.000 2.160 35 G HA2 -0.316 3.644 3.960 0.000 0.000 0.244 35 G HA3 -0.316 3.644 3.960 0.000 0.000 0.244 35 G C 0.284 175.052 174.900 -0.221 0.000 1.022 35 G CA 0.030 44.822 45.100 -0.513 0.000 0.741 35 G HN 0.785 nan 8.290 nan 0.000 0.508 36 Y N -2.347 117.919 120.300 -0.057 0.000 4.841 36 Y HA -0.223 4.327 4.550 0.000 0.000 0.242 36 Y C 0.837 176.712 175.900 -0.041 0.000 1.002 36 Y CA 0.460 58.546 58.100 -0.023 0.000 2.011 36 Y CB -1.328 37.167 38.460 0.057 0.000 1.554 36 Y HN 0.487 nan 8.280 nan 0.000 0.618 37 D N 1.376 121.814 120.400 0.064 0.000 2.396 37 D HA 0.172 4.812 4.640 0.000 0.000 0.225 37 D C 1.212 177.526 176.300 0.024 0.000 1.121 37 D CA 0.634 54.657 54.000 0.038 0.000 0.853 37 D CB 1.145 41.954 40.800 0.014 0.000 1.043 37 D HN 0.287 nan 8.370 nan 0.000 0.500 38 T N 0.874 115.445 114.554 0.030 0.000 2.946 38 T HA -0.193 4.157 4.350 0.000 0.000 0.271 38 T C 1.200 175.949 174.700 0.081 0.000 1.104 38 T CA 1.184 63.310 62.100 0.044 0.000 1.114 38 T CB 0.004 68.900 68.868 0.047 0.000 0.867 38 T HN 0.430 nan 8.240 nan 0.000 0.513 39 Q N 0.262 120.101 119.800 0.065 0.000 2.247 39 Q HA 0.526 4.866 4.340 0.000 0.000 0.211 39 Q C 0.696 176.729 176.000 0.054 0.000 0.861 39 Q CA -0.342 55.504 55.803 0.073 0.000 0.949 39 Q CB 0.602 29.373 28.738 0.054 0.000 1.115 39 Q HN 0.668 nan 8.270 nan 0.000 0.507 40 A N 1.386 124.231 122.820 0.041 0.000 2.540 40 A HA 0.225 4.545 4.320 0.000 0.000 0.239 40 A C -0.198 177.382 177.584 -0.008 0.000 1.061 40 A CA 0.469 52.512 52.037 0.011 0.000 0.758 40 A CB 0.057 19.058 19.000 0.001 0.000 0.991 40 A HN 0.339 nan 8.150 nan 0.000 0.502 41 I N 2.927 123.461 120.570 -0.060 0.000 2.478 41 I HA 0.314 4.484 4.170 0.000 0.000 0.287 41 I C -0.854 175.190 176.117 -0.122 0.000 1.042 41 I CA -0.629 60.576 61.300 -0.159 0.000 1.067 41 I CB 2.123 40.008 38.000 -0.191 0.000 1.233 41 I HN 0.323 nan 8.210 nan 0.000 0.431 42 V N 6.243 126.081 119.914 -0.127 0.000 2.459 42 V HA 0.397 4.517 4.120 0.000 0.000 0.295 42 V C -0.313 175.724 176.094 -0.096 0.000 1.029 42 V CA -0.608 61.641 62.300 -0.085 0.000 0.874 42 V CB 1.820 33.614 31.823 -0.048 0.000 0.985 42 V HN 0.671 nan 8.190 nan 0.000 0.438 43 Q N 3.723 123.482 119.800 -0.068 0.000 2.312 43 Q HA 0.554 4.894 4.340 0.000 0.000 0.263 43 Q C -1.056 174.930 176.000 -0.023 0.000 0.995 43 Q CA -0.645 55.131 55.803 -0.045 0.000 0.853 43 Q CB 2.099 30.814 28.738 -0.038 0.000 1.300 43 Q HN 0.652 nan 8.270 nan 0.000 0.448 44 N N 2.128 120.823 118.700 -0.009 0.000 2.500 44 N HA 0.028 4.768 4.740 0.000 0.000 0.291 44 N C -0.056 175.457 175.510 0.005 0.000 1.092 44 N CA -0.266 52.782 53.050 -0.003 0.000 0.890 44 N CB 1.266 39.751 38.487 -0.004 0.000 1.466 44 N HN 0.689 nan 8.380 nan 0.000 0.507 45 N N 1.652 120.355 118.700 0.004 0.000 2.573 45 N HA -0.233 4.507 4.740 0.000 0.000 0.196 45 N C 0.526 176.045 175.510 0.015 0.000 1.064 45 N CA 1.405 54.460 53.050 0.008 0.000 0.922 45 N CB 0.006 38.497 38.487 0.006 0.000 0.947 45 N HN 0.646 nan 8.380 nan 0.000 0.450 46 D N -1.450 118.961 120.400 0.018 0.000 2.392 46 D HA -0.004 4.636 4.640 0.000 0.000 0.206 46 D C -0.230 176.093 176.300 0.038 0.000 1.046 46 D CA 0.073 54.088 54.000 0.024 0.000 0.865 46 D CB 0.161 40.972 40.800 0.019 0.000 0.969 46 D HN 0.280 nan 8.370 nan 0.000 0.509 47 S N -0.567 115.157 115.700 0.041 0.000 2.588 47 S HA 0.551 5.021 4.470 0.000 0.000 0.275 47 S C -0.655 173.981 174.600 0.061 0.000 1.130 47 S CA -0.656 57.584 58.200 0.067 0.000 0.855 47 S CB 2.116 65.360 63.200 0.072 0.000 1.116 47 S HN 0.135 nan 8.310 nan 0.000 0.472 48 T N -0.163 114.453 114.554 0.103 0.000 2.912 48 T HA 0.587 4.937 4.350 0.000 0.000 0.299 48 T C -1.673 173.078 174.700 0.085 0.000 1.052 48 T CA -0.553 61.557 62.100 0.018 0.000 0.996 48 T CB 1.671 70.484 68.868 -0.092 0.000 1.070 48 T HN 0.707 nan 8.240 nan 0.000 0.465 49 E N 2.468 122.631 120.200 -0.061 0.000 2.199 49 E HA 0.385 4.735 4.350 0.000 0.000 0.269 49 E C -1.496 175.065 176.600 -0.065 0.000 0.899 49 E CA -0.765 55.696 56.400 0.101 0.000 0.772 49 E CB 2.075 31.838 29.700 0.106 0.000 1.155 49 E HN 0.637 nan 8.360 nan 0.000 0.408 50 Y N 0.701 121.124 120.300 0.206 0.000 2.341 50 Y HA 0.454 5.004 4.550 0.000 0.000 0.338 50 Y C 0.939 176.975 175.900 0.227 0.000 0.965 50 Y CA 0.189 58.422 58.100 0.223 0.000 1.108 50 Y CB 2.001 40.644 38.460 0.305 0.000 1.180 50 Y HN 0.877 nan 8.280 nan 0.000 0.458 51 G N 1.570 110.536 108.800 0.276 0.000 2.598 51 G HA2 -0.339 3.621 3.960 0.000 0.000 0.244 51 G HA3 -0.339 3.621 3.960 0.000 0.000 0.244 51 G C 0.424 175.396 174.900 0.121 0.000 1.302 51 G CA 0.102 45.330 45.100 0.214 0.000 0.903 51 G HN 0.745 nan 8.290 nan 0.000 0.575 52 L N -0.687 120.547 121.223 0.018 0.000 2.042 52 L HA 0.216 4.556 4.340 0.000 0.000 0.210 52 L C 2.474 179.200 176.870 -0.241 0.000 1.076 52 L CA 2.843 57.553 54.840 -0.217 0.000 0.749 52 L CB -0.521 41.235 42.059 -0.505 0.000 0.893 52 L HN 0.512 nan 8.230 nan 0.000 0.432 53 F N -1.150 118.869 119.950 0.115 0.000 2.776 53 F HA 0.183 4.710 4.527 -0.000 0.000 0.300 53 F C 0.852 176.911 175.800 0.432 0.000 1.116 53 F CA -0.318 57.861 58.000 0.297 0.000 1.375 53 F CB -0.173 38.932 39.000 0.175 0.000 1.109 53 F HN -0.007 nan 8.300 nan 0.000 0.585 54 Q N 1.114 121.151 119.800 0.394 0.000 2.460 54 Q HA -0.197 4.143 4.340 0.000 0.000 0.311 54 Q C -0.250 175.966 176.000 0.360 0.000 1.396 54 Q CA 0.535 56.526 55.803 0.313 0.000 0.838 54 Q CB -2.017 26.856 28.738 0.224 0.000 1.140 54 Q HN 0.482 nan 8.270 nan 0.000 0.415 55 I N 1.722 122.491 120.570 0.332 0.000 2.556 55 I HA -0.034 4.136 4.170 0.000 0.000 0.284 55 I C 1.178 177.569 176.117 0.458 0.000 1.114 55 I CA -0.152 61.305 61.300 0.262 0.000 1.418 55 I CB 0.439 38.434 38.000 -0.008 0.000 1.394 55 I HN 0.267 nan 8.210 nan 0.000 0.552 56 N N 4.922 123.926 118.700 0.507 0.000 2.515 56 N HA 0.076 4.816 4.740 0.000 0.000 0.279 56 N C 0.106 175.856 175.510 0.399 0.000 1.164 56 N CA -0.730 52.595 53.050 0.458 0.000 0.982 56 N CB 0.542 39.267 38.487 0.397 0.000 1.170 56 N HN 0.570 nan 8.380 nan 0.000 0.474 57 N N 0.502 119.394 118.700 0.319 0.000 2.295 57 N HA 0.060 4.800 4.740 0.000 0.000 0.221 57 N C 0.046 175.619 175.510 0.106 0.000 1.129 57 N CA 0.019 53.193 53.050 0.206 0.000 0.836 57 N CB 0.190 38.828 38.487 0.252 0.000 1.040 57 N HN 0.570 nan 8.380 nan 0.000 0.494 58 K N 0.297 120.745 120.400 0.080 0.000 2.078 58 K HA 0.172 4.492 4.320 0.000 0.000 0.203 58 K C 1.537 178.082 176.600 -0.092 0.000 1.043 58 K CA 1.393 57.683 56.287 0.005 0.000 0.960 58 K CB 0.319 32.826 32.500 0.011 0.000 0.761 58 K HN 0.372 nan 8.250 nan 0.000 0.448 59 I N -4.992 115.446 120.570 -0.219 0.000 4.624 59 I HA 0.183 4.353 4.170 0.000 0.000 0.327 59 I C 1.337 177.135 176.117 -0.531 0.000 1.295 59 I CA -0.364 60.662 61.300 -0.456 0.000 1.267 59 I CB -0.129 37.438 38.000 -0.722 0.000 1.249 59 I HN 0.031 nan 8.210 nan 0.000 0.440 60 W N 3.059 124.375 121.300 0.027 0.000 2.539 60 W HA 0.190 4.850 4.660 -0.000 0.000 0.299 60 W C 1.344 177.902 176.519 0.065 0.000 1.165 60 W CA 0.697 58.052 57.345 0.015 0.000 1.400 60 W CB -0.102 29.327 29.460 -0.050 0.000 1.123 60 W HN 0.327 nan 8.180 nan 0.000 0.533 61 c N 0.268 119.026 118.600 0.262 0.000 2.848 61 c HA 0.793 5.363 4.570 0.000 0.000 0.317 61 c C -0.293 173.795 174.090 -0.003 0.000 1.260 61 c CA -1.775 54.622 56.329 0.113 0.000 1.656 61 c CB 1.003 43.575 42.510 0.104 0.000 2.174 61 c HN 0.287 nan 8.230 nan 0.000 0.479 62 K N 0.967 121.318 120.400 -0.082 0.000 2.156 62 K HA 0.787 5.107 4.320 0.000 0.000 0.271 62 K C -0.708 175.808 176.600 -0.140 0.000 0.995 62 K CA -0.017 56.214 56.287 -0.094 0.000 0.890 62 K CB 1.167 33.609 32.500 -0.097 0.000 1.073 62 K HN 0.913 nan 8.250 nan 0.000 0.454 63 D N 0.885 121.233 120.400 -0.087 0.000 2.812 63 D HA 0.155 4.795 4.640 0.000 0.000 0.318 63 D C -0.410 175.874 176.300 -0.027 0.000 1.234 63 D CA -0.527 53.432 54.000 -0.069 0.000 0.989 63 D CB 0.382 41.158 40.800 -0.040 0.000 1.442 63 D HN 0.469 nan 8.370 nan 0.000 0.537 64 D N -0.649 119.753 120.400 0.002 0.000 2.213 64 D HA -0.097 4.543 4.640 0.000 0.000 0.205 64 D C 1.659 177.972 176.300 0.021 0.000 0.961 64 D CA 0.761 54.762 54.000 0.002 0.000 0.853 64 D CB 0.208 41.014 40.800 0.010 0.000 0.967 64 D HN 0.515 nan 8.370 nan 0.000 0.496 65 Q N 0.684 120.515 119.800 0.051 0.000 2.014 65 Q HA -0.137 4.203 4.340 0.000 0.000 0.207 65 Q C 0.672 176.699 176.000 0.044 0.000 0.993 65 Q CA 1.189 57.024 55.803 0.055 0.000 0.850 65 Q CB 0.048 28.834 28.738 0.080 0.000 0.916 65 Q HN 0.109 nan 8.270 nan 0.000 0.417 66 N N -0.339 118.387 118.700 0.043 0.000 2.904 66 N HA 0.170 4.910 4.740 0.000 0.000 0.257 66 N C -2.321 173.187 175.510 -0.003 0.000 1.363 66 N CA -1.508 51.562 53.050 0.034 0.000 0.856 66 N CB 1.215 39.730 38.487 0.047 0.000 1.166 66 N HN 0.126 nan 8.380 nan 0.000 0.499 67 P HA -0.033 nan 4.420 nan 0.000 0.220 67 P C -0.083 177.052 177.300 -0.276 0.000 1.152 67 P CA 1.227 64.230 63.100 -0.161 0.000 0.812 67 P CB 0.166 31.742 31.700 -0.207 0.000 0.792 68 H N -1.166 117.895 119.070 -0.016 0.000 2.605 68 H HA 0.289 4.845 4.556 0.000 0.000 0.308 68 H C 0.454 175.764 175.328 -0.030 0.000 1.080 68 H CA -0.369 55.665 56.048 -0.023 0.000 1.119 68 H CB -0.702 29.047 29.762 -0.021 0.000 1.479 68 H HN -0.005 nan 8.280 nan 0.000 0.537 69 S N 0.919 116.637 115.700 0.029 0.000 2.643 69 S HA -0.131 4.339 4.470 0.000 0.000 0.310 69 S C 1.885 176.473 174.600 -0.021 0.000 1.253 69 S CA 0.380 58.575 58.200 -0.008 0.000 1.047 69 S CB 0.385 63.572 63.200 -0.022 0.000 0.767 69 S HN 0.707 nan 8.310 nan 0.000 0.498 70 S N 3.814 119.479 115.700 -0.058 0.000 2.474 70 S HA -0.134 4.336 4.470 0.000 0.000 0.235 70 S C 0.856 175.410 174.600 -0.077 0.000 0.997 70 S CA 1.088 59.245 58.200 -0.072 0.000 0.949 70 S CB -0.733 62.398 63.200 -0.115 0.000 0.766 70 S HN 1.147 nan 8.310 nan 0.000 0.517 71 N N 0.655 119.309 118.700 -0.077 0.000 2.696 71 N HA -0.169 4.571 4.740 0.000 0.000 0.256 71 N C 0.206 175.710 175.510 -0.010 0.000 1.031 71 N CA 0.755 53.787 53.050 -0.030 0.000 0.730 71 N CB -2.149 36.321 38.487 -0.029 0.000 0.894 71 N HN 0.659 nan 8.380 nan 0.000 0.544 72 I N -0.920 119.624 120.570 -0.043 0.000 2.264 72 I HA -0.339 3.831 4.170 0.000 0.000 0.248 72 I C 2.019 178.222 176.117 0.144 0.000 1.111 72 I CA 1.452 62.763 61.300 0.019 0.000 1.382 72 I CB -0.305 37.640 38.000 -0.092 0.000 1.060 72 I HN 0.496 nan 8.210 nan 0.000 0.418 73 c N 0.598 119.333 118.600 0.226 0.000 2.539 73 c HA 0.071 4.641 4.570 0.000 0.000 0.271 73 c C 1.048 175.206 174.090 0.113 0.000 1.412 73 c CA -0.079 56.373 56.329 0.205 0.000 1.729 73 c CB -2.301 40.393 42.510 0.307 0.000 1.739 73 c HN 0.598 nan 8.230 nan 0.000 0.570 74 N N 0.296 119.035 118.700 0.065 0.000 2.714 74 N HA -0.179 4.561 4.740 0.000 0.000 0.253 74 N C -0.742 174.754 175.510 -0.023 0.000 1.024 74 N CA 0.672 53.730 53.050 0.014 0.000 0.726 74 N CB -0.767 37.728 38.487 0.013 0.000 0.908 74 N HN 0.705 nan 8.380 nan 0.000 0.542 75 I N -1.180 119.357 120.570 -0.055 0.000 2.908 75 I HA 0.272 4.442 4.170 0.000 0.000 0.300 75 I C -0.541 175.442 176.117 -0.223 0.000 1.385 75 I CA -0.758 60.452 61.300 -0.151 0.000 1.004 75 I CB 1.951 39.835 38.000 -0.193 0.000 1.309 75 I HN 0.025 nan 8.210 nan 0.000 0.449 76 S N 3.256 118.794 115.700 -0.269 0.000 2.531 76 S HA 0.093 4.563 4.470 0.000 0.000 0.279 76 S C 1.117 175.409 174.600 -0.513 0.000 1.305 76 S CA -0.507 57.510 58.200 -0.305 0.000 1.058 76 S CB 0.566 63.627 63.200 -0.230 0.000 0.899 76 S HN 0.758 nan 8.310 nan 0.000 0.493 77 c N 3.812 122.091 118.600 -0.535 0.000 2.403 77 c HA -0.109 4.461 4.570 0.000 0.000 0.279 77 c C 2.179 175.853 174.090 -0.695 0.000 1.269 77 c CA 0.528 56.382 56.329 -0.792 0.000 1.774 77 c CB -1.312 40.372 42.510 -1.375 0.000 1.993 77 c HN 0.842 nan 8.230 nan 0.000 0.496 78 D N 0.957 121.082 120.400 -0.457 0.000 2.170 78 D HA -0.152 4.488 4.640 0.000 0.000 0.193 78 D C 2.033 178.237 176.300 -0.161 0.000 1.004 78 D CA 1.286 55.167 54.000 -0.199 0.000 0.860 78 D CB -0.417 40.297 40.800 -0.142 0.000 0.931 78 D HN 0.429 nan 8.370 nan 0.000 0.448 79 K N -0.011 120.203 120.400 -0.310 0.000 2.362 79 K HA -0.040 4.280 4.320 0.000 0.000 0.200 79 K C 1.573 178.088 176.600 -0.141 0.000 1.046 79 K CA 0.259 56.387 56.287 -0.264 0.000 0.952 79 K CB -0.421 31.859 32.500 -0.366 0.000 0.753 79 K HN 0.381 nan 8.250 nan 0.000 0.466 80 F N -0.080 119.886 119.950 0.026 0.000 2.692 80 F HA 0.133 4.660 4.527 0.000 0.000 0.303 80 F C 1.424 177.307 175.800 0.139 0.000 1.114 80 F CA -0.250 57.809 58.000 0.098 0.000 1.361 80 F CB 0.116 39.203 39.000 0.145 0.000 1.063 80 F HN -0.154 nan 8.300 nan 0.000 0.550 81 L N -0.392 120.975 121.223 0.241 0.000 2.664 81 L HA 0.105 4.445 4.340 0.000 0.000 0.233 81 L C 0.608 177.554 176.870 0.126 0.000 1.113 81 L CA -0.340 54.620 54.840 0.199 0.000 0.896 81 L CB -0.267 41.913 42.059 0.202 0.000 1.163 81 L HN 0.075 nan 8.230 nan 0.000 0.497 82 D N -1.744 118.720 120.400 0.107 0.000 2.440 82 D HA -0.010 4.630 4.640 0.000 0.000 0.269 82 D C 0.480 176.825 176.300 0.076 0.000 1.249 82 D CA -0.360 53.685 54.000 0.074 0.000 1.055 82 D CB 0.516 41.345 40.800 0.049 0.000 1.104 82 D HN -0.207 nan 8.370 nan 0.000 0.561 83 D N -1.564 118.867 120.400 0.053 0.000 2.347 83 D HA -0.012 4.628 4.640 0.000 0.000 0.213 83 D C -0.350 175.976 176.300 0.043 0.000 0.985 83 D CA 0.525 54.550 54.000 0.042 0.000 0.879 83 D CB -0.142 40.675 40.800 0.029 0.000 0.919 83 D HN 0.385 nan 8.370 nan 0.000 0.526 84 D N 0.469 120.901 120.400 0.052 0.000 2.359 84 D HA 0.122 4.762 4.640 0.000 0.000 0.230 84 D C 0.947 177.295 176.300 0.079 0.000 1.118 84 D CA -0.272 53.757 54.000 0.049 0.000 0.844 84 D CB 0.939 41.761 40.800 0.037 0.000 1.059 84 D HN -0.044 nan 8.370 nan 0.000 0.493 85 L N 2.772 124.035 121.223 0.066 0.000 2.567 85 L HA 0.012 4.352 4.340 0.000 0.000 0.225 85 L C 2.050 178.954 176.870 0.057 0.000 1.119 85 L CA 0.066 54.964 54.840 0.096 0.000 0.871 85 L CB -0.154 41.953 42.059 0.079 0.000 1.036 85 L HN 0.383 nan 8.230 nan 0.000 0.459 86 T N 0.717 115.288 114.554 0.027 0.000 2.592 86 T HA -0.244 4.106 4.350 0.000 0.000 0.267 86 T C 1.471 176.171 174.700 -0.000 0.000 1.060 86 T CA 2.249 64.346 62.100 -0.006 0.000 1.167 86 T CB -0.302 68.565 68.868 -0.002 0.000 0.863 86 T HN 0.573 nan 8.240 nan 0.000 0.431 87 D N 1.288 121.729 120.400 0.068 0.000 2.183 87 D HA -0.065 4.575 4.640 0.000 0.000 0.203 87 D C 1.423 177.856 176.300 0.221 0.000 0.969 87 D CA 0.983 55.062 54.000 0.133 0.000 0.842 87 D CB -0.791 40.093 40.800 0.139 0.000 0.957 87 D HN 0.323 nan 8.370 nan 0.000 0.484 88 D N 0.880 121.400 120.400 0.200 0.000 2.104 88 D HA -0.123 4.517 4.640 0.000 0.000 0.194 88 D C 2.161 178.194 176.300 -0.445 0.000 0.994 88 D CA 0.986 54.888 54.000 -0.164 0.000 0.830 88 D CB -0.315 40.532 40.800 0.078 0.000 0.959 88 D HN 0.269 nan 8.370 nan 0.000 0.452 89 I N 0.173 120.536 120.570 -0.344 0.000 2.208 89 I HA -0.251 3.919 4.170 0.000 0.000 0.245 89 I C 2.223 178.067 176.117 -0.454 0.000 1.097 89 I CA 0.768 61.760 61.300 -0.513 0.000 1.363 89 I CB -0.134 37.663 38.000 -0.339 0.000 1.051 89 I HN 0.061 nan 8.210 nan 0.000 0.413 90 M N -0.552 118.884 119.600 -0.273 0.000 2.159 90 M HA -0.259 4.221 4.480 0.000 0.000 0.263 90 M C 2.623 178.798 176.300 -0.207 0.000 1.063 90 M CA 1.522 56.696 55.300 -0.210 0.000 1.110 90 M CB -1.457 31.088 32.600 -0.092 0.000 1.374 90 M HN 0.464 nan 8.290 nan 0.000 0.411 91 c N 0.193 118.672 118.600 -0.202 0.000 2.453 91 c HA -0.093 4.477 4.570 0.000 0.000 0.277 91 c C 2.829 176.682 174.090 -0.395 0.000 1.262 91 c CA 0.799 56.999 56.329 -0.215 0.000 1.718 91 c CB -0.887 41.511 42.510 -0.186 0.000 2.031 91 c HN 0.355 nan 8.230 nan 0.000 0.480 92 V N 1.338 120.918 119.914 -0.557 0.000 2.370 92 V HA -0.288 3.832 4.120 0.000 0.000 0.252 92 V C 2.574 178.457 176.094 -0.352 0.000 1.068 92 V CA 2.398 64.377 62.300 -0.535 0.000 1.061 92 V CB -0.745 30.445 31.823 -1.054 0.000 0.656 92 V HN 0.594 nan 8.190 nan 0.000 0.455 93 K N -0.320 119.833 120.400 -0.411 0.000 2.026 93 K HA -0.169 4.151 4.320 0.000 0.000 0.208 93 K C 2.340 178.888 176.600 -0.087 0.000 1.048 93 K CA 1.339 57.406 56.287 -0.367 0.000 0.929 93 K CB -0.244 31.891 32.500 -0.608 0.000 0.713 93 K HN 0.377 nan 8.250 nan 0.000 0.439 94 K N 0.840 121.175 120.400 -0.108 0.000 2.063 94 K HA -0.121 4.199 4.320 0.000 0.000 0.208 94 K C 2.163 178.728 176.600 -0.058 0.000 1.048 94 K CA 1.236 57.517 56.287 -0.010 0.000 0.928 94 K CB -0.195 32.332 32.500 0.046 0.000 0.713 94 K HN 0.151 nan 8.250 nan 0.000 0.442 95 I N 1.208 121.577 120.570 -0.336 0.000 2.142 95 I HA -0.324 3.846 4.170 0.000 0.000 0.240 95 I C 2.320 178.349 176.117 -0.147 0.000 1.078 95 I CA 1.264 62.184 61.300 -0.633 0.000 1.343 95 I CB -0.354 37.024 38.000 -1.036 0.000 1.046 95 I HN 0.133 nan 8.210 nan 0.000 0.405 96 L N 0.329 121.573 121.223 0.035 0.000 2.081 96 L HA -0.274 4.066 4.340 0.000 0.000 0.212 96 L C 2.119 179.069 176.870 0.134 0.000 1.080 96 L CA 1.331 56.267 54.840 0.160 0.000 0.754 96 L CB -0.699 41.511 42.059 0.252 0.000 0.893 96 L HN 0.294 nan 8.230 nan 0.000 0.433 97 D N -0.315 120.167 120.400 0.136 0.000 2.178 97 D HA -0.128 4.512 4.640 0.000 0.000 0.202 97 D C 2.178 178.546 176.300 0.114 0.000 0.974 97 D CA 1.146 55.220 54.000 0.124 0.000 0.841 97 D CB 0.158 41.037 40.800 0.133 0.000 0.953 97 D HN 0.322 nan 8.370 nan 0.000 0.478 98 K N -0.247 120.238 120.400 0.142 0.000 2.161 98 K HA 0.042 4.362 4.320 0.000 0.000 0.205 98 K C 1.698 178.401 176.600 0.171 0.000 1.035 98 K CA 0.538 56.931 56.287 0.177 0.000 0.970 98 K CB 0.667 33.342 32.500 0.292 0.000 0.866 98 K HN 0.038 nan 8.250 nan 0.000 0.461 99 V N -1.898 118.131 119.914 0.192 0.000 3.427 99 V HA 0.388 4.508 4.120 0.000 0.000 0.305 99 V C 0.516 176.696 176.094 0.143 0.000 1.412 99 V CA 0.071 62.478 62.300 0.178 0.000 1.086 99 V CB -0.443 31.536 31.823 0.260 0.000 0.964 99 V HN 0.433 nan 8.190 nan 0.000 0.439 100 G N 1.194 110.072 108.800 0.130 0.000 2.740 100 G HA2 -0.313 3.647 3.960 0.000 0.000 0.250 100 G HA3 -0.313 3.647 3.960 0.000 0.000 0.250 100 G C 0.334 175.366 174.900 0.220 0.000 1.358 100 G CA 0.371 45.553 45.100 0.137 0.000 0.897 100 G HN 0.774 nan 8.290 nan 0.000 0.567 101 I N 0.834 121.492 120.570 0.148 0.000 2.567 101 I HA -0.060 4.110 4.170 0.000 0.000 0.257 101 I C 2.076 178.347 176.117 0.256 0.000 1.184 101 I CA 1.639 63.017 61.300 0.131 0.000 1.451 101 I CB -0.348 37.400 38.000 -0.421 0.000 1.089 101 I HN 0.469 nan 8.210 nan 0.000 0.441 102 N N -0.802 118.006 118.700 0.181 0.000 2.521 102 N HA -0.162 4.578 4.740 0.000 0.000 0.188 102 N C 1.557 177.141 175.510 0.123 0.000 1.146 102 N CA 0.364 53.509 53.050 0.158 0.000 0.893 102 N CB -0.349 38.205 38.487 0.110 0.000 0.975 102 N HN 0.486 nan 8.380 nan 0.000 0.451 103 Y N 0.821 121.120 120.300 -0.002 0.000 2.102 103 Y HA -0.196 4.354 4.550 0.000 0.000 0.280 103 Y C 0.475 176.178 175.900 -0.329 0.000 1.178 103 Y CA 1.349 59.283 58.100 -0.276 0.000 1.146 103 Y CB -0.082 37.927 38.460 -0.751 0.000 0.968 103 Y HN 0.049 nan 8.280 nan 0.000 0.504 104 W N 1.829 123.170 121.300 0.068 0.000 2.481 104 W HA 0.157 4.817 4.660 -0.000 0.000 0.320 104 W C 0.183 176.697 176.519 -0.008 0.000 1.209 104 W CA -0.622 56.730 57.345 0.013 0.000 1.400 104 W CB 0.577 30.119 29.460 0.137 0.000 1.361 104 W HN 0.161 nan 8.180 nan 0.000 0.456 105 L N 3.663 124.920 121.223 0.057 0.000 2.201 105 L HA -0.184 4.156 4.340 0.000 0.000 0.212 105 L C 2.544 179.454 176.870 0.067 0.000 1.105 105 L CA 1.673 56.536 54.840 0.038 0.000 0.775 105 L CB -1.304 40.739 42.059 -0.027 0.000 0.913 105 L HN 0.512 nan 8.230 nan 0.000 0.440 106 A N -1.459 121.424 122.820 0.106 0.000 2.067 106 A HA -0.226 4.094 4.320 0.000 0.000 0.219 106 A C 2.310 179.913 177.584 0.031 0.000 1.158 106 A CA 1.304 53.375 52.037 0.057 0.000 0.661 106 A CB -0.818 18.253 19.000 0.118 0.000 0.801 106 A HN 0.570 nan 8.150 nan 0.000 0.452 107 H N -0.016 119.062 119.070 0.014 0.000 2.276 107 H HA -0.083 4.473 4.556 0.000 0.000 0.301 107 H C 2.088 177.387 175.328 -0.048 0.000 1.073 107 H CA 2.048 58.063 56.048 -0.055 0.000 1.311 107 H CB -0.121 29.596 29.762 -0.076 0.000 1.379 107 H HN 0.486 nan 8.280 nan 0.000 0.494 108 K N 0.178 120.556 120.400 -0.036 0.000 2.057 108 K HA -0.052 4.268 4.320 0.000 0.000 0.206 108 K C 2.400 178.942 176.600 -0.098 0.000 1.050 108 K CA 1.083 57.324 56.287 -0.077 0.000 0.935 108 K CB -0.118 32.404 32.500 0.037 0.000 0.715 108 K HN 0.287 nan 8.250 nan 0.000 0.439 109 A N 0.408 123.189 122.820 -0.064 0.000 1.858 109 A HA -0.112 4.208 4.320 0.000 0.000 0.216 109 A C 1.728 179.255 177.584 -0.096 0.000 1.190 109 A CA 1.308 53.303 52.037 -0.069 0.000 0.617 109 A CB -0.195 18.768 19.000 -0.060 0.000 0.827 109 A HN 0.280 nan 8.150 nan 0.000 0.443 110 L N -2.512 118.632 121.223 -0.131 0.000 2.840 110 L HA 0.202 4.542 4.340 0.000 0.000 0.249 110 L C 0.659 177.490 176.870 -0.065 0.000 1.119 110 L CA 0.751 55.513 54.840 -0.129 0.000 0.930 110 L CB 0.125 41.971 42.059 -0.356 0.000 1.295 110 L HN 0.462 nan 8.230 nan 0.000 0.534 111 c N -1.055 117.446 118.600 -0.166 0.000 2.969 111 c HA 0.311 4.881 4.570 0.000 0.000 0.260 111 c C 1.565 175.429 174.090 -0.377 0.000 1.618 111 c CA -0.233 55.967 56.329 -0.216 0.000 1.774 111 c CB -0.470 41.899 42.510 -0.235 0.000 3.063 111 c HN 0.272 nan 8.230 nan 0.000 0.506 112 S N 1.260 116.757 115.700 -0.338 0.000 2.593 112 S HA 0.137 4.607 4.470 0.000 0.000 0.236 112 S C 0.198 174.739 174.600 -0.098 0.000 0.991 112 S CA -0.218 57.811 58.200 -0.284 0.000 0.963 112 S CB -0.010 63.010 63.200 -0.301 0.000 0.865 112 S HN 0.891 nan 8.310 nan 0.000 0.488 113 E N 0.194 120.373 120.200 -0.036 0.000 2.433 113 E HA 0.582 4.932 4.350 0.000 0.000 0.278 113 E C -1.033 175.614 176.600 0.079 0.000 0.976 113 E CA -1.258 55.152 56.400 0.017 0.000 0.793 113 E CB 0.758 30.465 29.700 0.012 0.000 1.311 113 E HN -0.150 nan 8.360 nan 0.000 0.460 114 K N 0.490 120.934 120.400 0.072 0.000 3.150 114 K HA -0.173 4.147 4.320 0.000 0.000 0.267 114 K C 0.131 176.825 176.600 0.156 0.000 1.028 114 K CA 0.008 56.347 56.287 0.087 0.000 0.753 114 K CB -0.760 31.785 32.500 0.076 0.000 1.288 114 K HN 0.476 nan 8.250 nan 0.000 0.473 115 L N 0.248 121.572 121.223 0.169 0.000 2.341 115 L HA -0.024 4.316 4.340 0.000 0.000 0.214 115 L C 1.430 178.427 176.870 0.212 0.000 1.115 115 L CA 1.625 56.639 54.840 0.290 0.000 0.820 115 L CB -0.111 42.070 42.059 0.203 0.000 0.944 115 L HN 0.204 nan 8.230 nan 0.000 0.452 116 D N -0.635 119.809 120.400 0.074 0.000 2.265 116 D HA -0.241 4.399 4.640 0.000 0.000 0.208 116 D C 2.079 178.328 176.300 -0.084 0.000 0.977 116 D CA 0.909 54.915 54.000 0.010 0.000 0.871 116 D CB -0.080 40.712 40.800 -0.013 0.000 0.925 116 D HN 0.544 nan 8.370 nan 0.000 0.485 117 Q N -0.567 119.101 119.800 -0.219 0.000 2.437 117 Q HA -0.133 4.207 4.340 0.000 0.000 0.210 117 Q C 0.885 176.517 176.000 -0.613 0.000 0.972 117 Q CA 0.746 56.267 55.803 -0.470 0.000 0.903 117 Q CB -0.457 27.867 28.738 -0.690 0.000 0.967 117 Q HN 0.478 nan 8.270 nan 0.000 0.486 118 W N 1.294 122.591 121.300 -0.004 0.000 3.316 118 W HA 0.366 5.026 4.660 -0.000 0.000 0.327 118 W C -0.127 176.402 176.519 0.017 0.000 1.232 118 W CA -0.849 56.511 57.345 0.025 0.000 1.805 118 W CB 0.468 29.976 29.460 0.079 0.000 1.090 118 W HN -0.047 nan 8.180 nan 0.000 0.654 119 L N 0.107 121.382 121.223 0.087 0.000 2.418 119 L HA 0.114 4.454 4.340 0.000 0.000 0.265 119 L C 1.398 178.184 176.870 -0.140 0.000 1.143 119 L CA -0.529 54.286 54.840 -0.041 0.000 0.809 119 L CB 0.730 42.751 42.059 -0.064 0.000 1.124 119 L HN 0.042 nan 8.230 nan 0.000 0.456 120 c N 1.410 119.811 118.600 -0.332 0.000 3.096 120 c HA 0.244 4.814 4.570 0.000 0.000 0.284 120 c C 1.918 175.871 174.090 -0.228 0.000 1.379 120 c CA 1.349 57.507 56.329 -0.285 0.000 1.686 120 c CB -0.053 42.230 42.510 -0.379 0.000 2.129 120 c HN 1.040 nan 8.230 nan 0.000 0.586 121 E N -0.881 119.154 120.200 -0.274 0.000 4.459 121 E HA -0.054 4.296 4.350 0.000 0.000 0.312 121 E C 0.566 177.099 176.600 -0.111 0.000 0.670 121 E CA 2.499 58.797 56.400 -0.170 0.000 1.781 121 E CB -2.373 27.251 29.700 -0.126 0.000 1.823 121 E HN 1.995 nan 8.360 nan 0.000 0.453 122 K N 0.000 120.340 120.400 -0.101 0.000 2.780 122 K HA 0.000 4.320 4.320 0.000 0.000 0.191 122 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 122 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543