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 1a3f_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIK cTVPSRSWWD FADYGcYcGR GGSGTPVDDL DRccQVHDNc DATA SEQUENCE YNEAEKISGc WPYFKTYSYE cSQGTLTcKG DNNAcAASVc DcDRLAAIcF DATA SEQUENCE AGAPYNDNNY NIDLKARcQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.615 175.510 0.175 0.000 1.280 1 N CA 0.000 53.114 53.050 0.107 0.000 0.885 1 N CB 0.000 38.573 38.487 0.144 0.000 1.341 2 L N -0.350 120.981 121.223 0.180 0.000 2.089 2 L HA -0.038 4.302 4.340 0.000 0.000 0.213 2 L C 1.424 178.106 176.870 -0.313 0.000 1.079 2 L CA 1.918 56.688 54.840 -0.116 0.000 0.758 2 L CB -0.865 40.978 42.059 -0.360 0.000 0.891 2 L HN 0.682 nan 8.230 nan 0.000 0.433 3 Y N -0.570 119.637 120.300 -0.154 0.000 2.220 3 Y HA -0.209 4.341 4.550 0.000 0.000 0.291 3 Y C 2.636 178.406 175.900 -0.218 0.000 1.129 3 Y CA 1.608 59.568 58.100 -0.233 0.000 1.161 3 Y CB -0.394 37.989 38.460 -0.127 0.000 0.997 3 Y HN 0.318 nan 8.280 nan 0.000 0.522 4 Q N -1.289 118.515 119.800 0.007 0.000 2.167 4 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 4 Q C 1.966 177.942 176.000 -0.040 0.000 0.970 4 Q CA 1.451 57.223 55.803 -0.052 0.000 0.855 4 Q CB -0.398 28.168 28.738 -0.286 0.000 0.911 4 Q HN 0.449 nan 8.270 nan 0.000 0.438 5 F N 2.215 122.073 119.950 -0.154 0.000 2.113 5 F HA -0.134 4.393 4.527 0.000 0.000 0.297 5 F C 2.195 177.817 175.800 -0.295 0.000 1.103 5 F CA 1.440 59.358 58.000 -0.136 0.000 1.248 5 F CB -0.280 38.737 39.000 0.028 0.000 0.999 5 F HN -0.136 nan 8.300 nan 0.000 0.475 6 K N 0.206 120.204 120.400 -0.670 0.000 2.074 6 K HA -0.231 4.089 4.320 0.000 0.000 0.209 6 K C 1.651 177.972 176.600 -0.464 0.000 1.048 6 K CA 1.904 57.601 56.287 -0.983 0.000 0.926 6 K CB -0.311 31.288 32.500 -1.501 0.000 0.713 6 K HN 0.244 nan 8.250 nan 0.000 0.444 7 N N 0.301 118.842 118.700 -0.265 0.000 2.459 7 N HA -0.069 4.671 4.740 0.000 0.000 0.181 7 N C 1.597 177.091 175.510 -0.027 0.000 1.046 7 N CA 0.916 53.918 53.050 -0.080 0.000 0.904 7 N CB 0.010 38.528 38.487 0.052 0.000 0.964 7 N HN 0.361 nan 8.380 nan 0.000 0.444 8 M N -0.174 119.364 119.600 -0.103 0.000 2.193 8 M HA 0.020 4.500 4.480 0.000 0.000 0.265 8 M C 1.515 177.737 176.300 -0.130 0.000 1.071 8 M CA 0.948 56.205 55.300 -0.072 0.000 1.140 8 M CB -0.099 32.446 32.600 -0.092 0.000 1.369 8 M HN -0.032 nan 8.290 nan 0.000 0.423 9 I N 0.287 120.699 120.570 -0.264 0.000 2.454 9 I HA -0.242 3.928 4.170 0.000 0.000 0.254 9 I C 2.317 178.380 176.117 -0.090 0.000 1.156 9 I CA 1.183 62.340 61.300 -0.239 0.000 1.433 9 I CB -0.423 37.382 38.000 -0.325 0.000 1.082 9 I HN 0.100 nan 8.210 nan 0.000 0.432 10 K N 0.125 120.488 120.400 -0.061 0.000 2.097 10 K HA -0.116 4.204 4.320 0.000 0.000 0.205 10 K C 2.250 178.857 176.600 0.011 0.000 1.050 10 K CA 1.166 57.453 56.287 -0.000 0.000 0.938 10 K CB -0.949 31.550 32.500 -0.000 0.000 0.718 10 K HN 0.395 nan 8.250 nan 0.000 0.442 11 c N 0.560 119.166 118.600 0.010 0.000 2.432 11 c HA -0.118 4.452 4.570 0.000 0.000 0.277 11 c C 2.592 176.692 174.090 0.017 0.000 1.249 11 c CA 2.240 58.586 56.329 0.028 0.000 1.725 11 c CB -1.137 41.408 42.510 0.057 0.000 2.028 11 c HN 0.736 nan 8.230 nan 0.000 0.477 12 T N -2.251 112.301 114.554 -0.003 0.000 3.035 12 T HA 0.110 4.460 4.350 0.000 0.000 0.259 12 T C 0.618 175.329 174.700 0.017 0.000 1.078 12 T CA 1.001 63.101 62.100 -0.000 0.000 1.132 12 T CB -0.133 68.721 68.868 -0.023 0.000 0.900 12 T HN 0.259 nan 8.240 nan 0.000 0.480 13 V N 3.629 123.556 119.914 0.022 0.000 2.468 13 V HA 0.293 4.413 4.120 0.000 0.000 0.256 13 V C -1.598 174.542 176.094 0.077 0.000 0.998 13 V CA -1.597 60.744 62.300 0.068 0.000 1.114 13 V CB 1.084 32.977 31.823 0.116 0.000 1.378 13 V HN 0.203 nan 8.190 nan 0.000 0.573 14 P HA -0.171 nan 4.420 nan 0.000 0.216 14 P C 1.591 178.919 177.300 0.046 0.000 1.150 14 P CA 1.751 64.878 63.100 0.045 0.000 0.837 14 P CB 0.257 31.977 31.700 0.032 0.000 0.786 15 S N -1.038 114.685 115.700 0.039 0.000 2.442 15 S HA -0.061 4.409 4.470 0.000 0.000 0.236 15 S C 1.273 175.874 174.600 0.002 0.000 1.007 15 S CA 0.560 58.770 58.200 0.017 0.000 0.965 15 S CB -0.541 62.664 63.200 0.008 0.000 0.773 15 S HN 0.190 nan 8.310 nan 0.000 0.504 16 R N 0.970 121.494 120.500 0.041 0.000 2.668 16 R HA 0.546 4.886 4.340 0.000 0.000 0.279 16 R C -0.421 175.930 176.300 0.086 0.000 0.976 16 R CA -0.356 55.746 56.100 0.003 0.000 0.978 16 R CB 1.494 31.771 30.300 -0.038 0.000 1.133 16 R HN 0.194 nan 8.270 nan 0.000 0.484 17 S N 1.667 117.373 115.700 0.009 0.000 2.545 17 S HA 0.023 4.493 4.470 0.000 0.000 0.275 17 S C 1.105 175.796 174.600 0.151 0.000 1.299 17 S CA -0.827 57.435 58.200 0.103 0.000 1.048 17 S CB 0.502 63.762 63.200 0.100 0.000 0.938 17 S HN 0.798 nan 8.310 nan 0.000 0.496 18 W N 5.372 126.659 121.300 -0.022 0.000 2.387 18 W HA -0.141 4.520 4.660 0.000 0.000 0.272 18 W C 0.325 176.736 176.519 -0.181 0.000 1.224 18 W CA 0.573 57.866 57.345 -0.087 0.000 1.210 18 W CB -0.432 28.841 29.460 -0.312 0.000 1.125 18 W HN 0.878 nan 8.180 nan 0.000 0.572 19 W N 1.470 122.627 121.300 -0.239 0.000 2.519 19 W HA -0.117 4.543 4.660 -0.000 0.000 0.266 19 W C 2.038 178.398 176.519 -0.265 0.000 1.253 19 W CA 0.902 58.031 57.345 -0.359 0.000 1.274 19 W CB -0.494 28.860 29.460 -0.178 0.000 1.114 19 W HN -0.186 nan 8.180 nan 0.000 0.596 20 D N -0.380 119.912 120.400 -0.180 0.000 2.178 20 D HA -0.120 4.520 4.640 0.000 0.000 0.202 20 D C 1.342 177.464 176.300 -0.298 0.000 0.974 20 D CA 1.221 54.963 54.000 -0.429 0.000 0.841 20 D CB -0.515 39.728 40.800 -0.929 0.000 0.953 20 D HN 0.192 nan 8.370 nan 0.000 0.478 21 F N 0.235 120.164 119.950 -0.035 0.000 2.765 21 F HA 0.309 4.837 4.527 0.000 0.000 0.302 21 F C 2.075 177.823 175.800 -0.087 0.000 1.111 21 F CA -0.232 57.709 58.000 -0.098 0.000 1.359 21 F CB -0.121 38.727 39.000 -0.254 0.000 1.097 21 F HN -0.130 nan 8.300 nan 0.000 0.577 22 A N -0.946 121.849 122.820 -0.042 0.000 2.123 22 A HA -0.016 4.304 4.320 0.000 0.000 0.214 22 A C 0.567 178.201 177.584 0.084 0.000 1.152 22 A CA 1.146 53.112 52.037 -0.119 0.000 0.728 22 A CB -0.109 18.708 19.000 -0.305 0.000 0.814 22 A HN 0.197 nan 8.150 nan 0.000 0.464 23 D N -1.712 118.806 120.400 0.197 0.000 2.978 23 D HA 0.244 4.884 4.640 0.000 0.000 0.268 23 D C -1.693 174.702 176.300 0.158 0.000 1.252 23 D CA -0.297 53.769 54.000 0.110 0.000 0.771 23 D CB -0.197 40.597 40.800 -0.010 0.000 1.361 23 D HN 0.148 nan 8.370 nan 0.000 0.558 24 Y N 1.397 121.727 120.300 0.050 0.000 2.391 24 Y HA 0.541 5.091 4.550 -0.000 0.000 0.341 24 Y C 0.839 176.724 175.900 -0.024 0.000 0.965 24 Y CA 0.655 58.763 58.100 0.014 0.000 1.067 24 Y CB 1.558 39.999 38.460 -0.033 0.000 1.199 24 Y HN 0.412 nan 8.280 nan 0.000 0.450 25 G N 2.621 111.321 108.800 -0.168 0.000 2.578 25 G HA2 -0.319 3.641 3.960 0.000 0.000 0.275 25 G HA3 -0.319 3.641 3.960 0.000 0.000 0.275 25 G C 0.668 175.531 174.900 -0.062 0.000 1.271 25 G CA 0.067 45.135 45.100 -0.054 0.000 0.941 25 G HN 0.925 nan 8.290 nan 0.000 0.564 26 c N -1.096 117.457 118.600 -0.080 0.000 2.634 26 c HA 0.420 4.990 4.570 0.000 0.000 0.268 26 c C 1.890 175.596 174.090 -0.640 0.000 1.322 26 c CA 1.291 57.400 56.329 -0.367 0.000 1.737 26 c CB -1.165 41.034 42.510 -0.519 0.000 1.976 26 c HN 0.504 nan 8.230 nan 0.000 0.547 27 Y N -1.411 118.947 120.300 0.096 0.000 2.452 27 Y HA 0.252 4.802 4.550 -0.000 0.000 0.262 27 Y C 1.407 177.402 175.900 0.158 0.000 1.089 27 Y CA -0.524 57.644 58.100 0.114 0.000 1.262 27 Y CB -0.447 38.079 38.460 0.111 0.000 1.236 27 Y HN 0.063 nan 8.280 nan 0.000 0.512 28 c N 2.219 120.987 118.600 0.281 0.000 2.619 28 c HA 0.524 5.094 4.570 0.000 0.000 0.389 28 c C 1.585 175.802 174.090 0.212 0.000 1.314 28 c CA 0.668 57.166 56.329 0.281 0.000 1.678 28 c CB -0.851 41.820 42.510 0.269 0.000 2.398 28 c HN 0.958 nan 8.230 nan 0.000 0.582 29 G N 5.130 114.068 108.800 0.230 0.000 4.257 29 G HA2 -0.206 3.754 3.960 0.000 0.000 0.270 29 G HA3 -0.206 3.754 3.960 0.000 0.000 0.270 29 G C 0.549 175.545 174.900 0.160 0.000 1.717 29 G CA 0.310 45.511 45.100 0.167 0.000 1.170 29 G HN 0.601 nan 8.290 nan 0.000 0.642 30 R N 0.842 121.401 120.500 0.099 0.000 0.943 30 R HA 0.550 4.890 4.340 0.000 0.000 0.056 30 R C 1.453 177.786 176.300 0.056 0.000 0.484 30 R CA 0.451 56.592 56.100 0.069 0.000 2.133 30 R CB -1.100 29.209 30.300 0.016 0.000 0.539 30 R HN 2.284 nan 8.270 nan 0.000 0.790 31 G N -1.649 107.132 108.800 -0.032 0.000 3.149 31 G HA2 0.091 4.051 3.960 0.000 0.000 0.685 31 G HA3 0.091 4.051 3.960 0.000 0.000 0.685 31 G C 0.392 175.305 174.900 0.022 0.000 1.589 31 G CA -0.013 45.005 45.100 -0.136 0.000 1.187 31 G HN 0.847 nan 8.290 nan 0.000 0.604 32 G N -0.269 108.528 108.800 -0.004 0.000 3.988 32 G HA2 0.528 4.488 3.960 0.000 0.000 0.195 32 G HA3 0.528 4.488 3.960 0.000 0.000 0.195 32 G C 0.099 175.177 174.900 0.296 0.000 1.060 32 G CA 1.207 46.458 45.100 0.251 0.000 0.847 32 G HN 1.405 nan 8.290 nan 0.000 0.515 33 S N -0.563 115.155 115.700 0.030 0.000 2.570 33 S HA 0.905 5.375 4.470 0.000 0.000 0.286 33 S C 0.430 175.014 174.600 -0.028 0.000 1.099 33 S CA 0.257 58.499 58.200 0.070 0.000 0.913 33 S CB 2.248 65.459 63.200 0.018 0.000 1.085 33 S HN 1.694 nan 8.310 nan 0.000 0.480 34 G N 1.039 109.919 108.800 0.133 0.000 2.384 34 G HA2 0.085 4.045 3.960 0.000 0.000 0.200 34 G HA3 0.085 4.045 3.960 0.000 0.000 0.200 34 G C -1.055 174.004 174.900 0.265 0.000 1.205 34 G CA -0.369 44.802 45.100 0.117 0.000 1.116 34 G HN 0.912 nan 8.290 nan 0.000 0.547 35 T N 2.493 117.202 114.554 0.258 0.000 2.971 35 T HA 0.634 4.984 4.350 0.000 0.000 0.304 35 T C -2.899 171.972 174.700 0.286 0.000 1.038 35 T CA -0.523 61.710 62.100 0.221 0.000 1.007 35 T CB 2.346 71.278 68.868 0.105 0.000 1.055 35 T HN 0.504 nan 8.240 nan 0.000 0.451 36 P HA -0.028 nan 4.420 nan 0.000 0.259 36 P C 1.263 178.659 177.300 0.160 0.000 1.163 36 P CA 0.009 63.251 63.100 0.238 0.000 0.760 36 P CB 0.367 32.115 31.700 0.079 0.000 0.762 37 V N 0.336 120.343 119.914 0.154 0.000 2.871 37 V HA -0.010 4.110 4.120 0.000 0.000 0.256 37 V C 0.560 176.702 176.094 0.080 0.000 1.082 37 V CA 1.641 63.991 62.300 0.084 0.000 1.105 37 V CB -0.991 30.850 31.823 0.031 0.000 0.713 37 V HN 0.580 nan 8.190 nan 0.000 0.473 38 D N -2.801 117.667 120.400 0.114 0.000 2.768 38 D HA 0.200 4.840 4.640 0.000 0.000 0.327 38 D C 0.235 176.592 176.300 0.095 0.000 1.302 38 D CA -0.160 53.899 54.000 0.099 0.000 0.897 38 D CB 0.151 41.015 40.800 0.107 0.000 1.420 38 D HN -0.111 nan 8.370 nan 0.000 0.494 39 D N -0.425 120.018 120.400 0.072 0.000 2.103 39 D HA -0.134 4.506 4.640 0.000 0.000 0.190 39 D C 1.924 178.263 176.300 0.066 0.000 0.997 39 D CA 1.144 55.181 54.000 0.061 0.000 0.833 39 D CB -0.216 40.615 40.800 0.052 0.000 0.961 39 D HN 0.256 nan 8.370 nan 0.000 0.447 40 L N 1.369 122.610 121.223 0.029 0.000 2.043 40 L HA -0.195 4.145 4.340 0.000 0.000 0.212 40 L C 1.681 178.568 176.870 0.029 0.000 1.075 40 L CA 1.837 56.647 54.840 -0.051 0.000 0.752 40 L CB -0.713 41.131 42.059 -0.358 0.000 0.891 40 L HN -0.119 nan 8.230 nan 0.000 0.432 41 D N -0.962 119.517 120.400 0.131 0.000 2.218 41 D HA -0.225 4.415 4.640 0.000 0.000 0.204 41 D C 2.323 178.743 176.300 0.201 0.000 0.976 41 D CA 0.922 55.071 54.000 0.248 0.000 0.853 41 D CB 0.065 41.045 40.800 0.299 0.000 0.939 41 D HN 0.318 nan 8.370 nan 0.000 0.481 42 R N -0.351 120.219 120.500 0.116 0.000 2.090 42 R HA -0.013 4.327 4.340 0.000 0.000 0.228 42 R C 2.220 178.558 176.300 0.062 0.000 1.110 42 R CA 1.482 57.605 56.100 0.039 0.000 0.973 42 R CB -0.952 29.367 30.300 0.031 0.000 0.869 42 R HN 0.163 nan 8.270 nan 0.000 0.440 43 c N -0.255 118.428 118.600 0.138 0.000 2.393 43 c HA -0.167 4.403 4.570 0.000 0.000 0.276 43 c C 2.863 177.097 174.090 0.241 0.000 1.215 43 c CA 0.981 57.431 56.329 0.201 0.000 1.743 43 c CB -1.194 41.556 42.510 0.402 0.000 2.044 43 c HN 0.715 nan 8.230 nan 0.000 0.464 44 c N -0.123 118.676 118.600 0.332 0.000 2.425 44 c HA -0.166 4.404 4.570 0.000 0.000 0.277 44 c C 2.775 176.994 174.090 0.215 0.000 1.280 44 c CA 1.355 57.898 56.329 0.358 0.000 1.744 44 c CB -1.641 41.108 42.510 0.399 0.000 1.989 44 c HN 0.712 nan 8.230 nan 0.000 0.491 45 Q N 0.784 120.620 119.800 0.060 0.000 2.050 45 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 45 Q C 2.190 178.133 176.000 -0.094 0.000 0.980 45 Q CA 2.033 57.719 55.803 -0.194 0.000 0.840 45 Q CB -0.055 28.340 28.738 -0.571 0.000 0.898 45 Q HN 0.532 nan 8.270 nan 0.000 0.424 46 V N 0.875 120.764 119.914 -0.042 0.000 2.332 46 V HA -0.299 3.821 4.120 0.000 0.000 0.248 46 V C 2.438 178.525 176.094 -0.012 0.000 1.055 46 V CA 2.262 64.545 62.300 -0.029 0.000 1.038 46 V CB -1.057 30.760 31.823 -0.011 0.000 0.651 46 V HN 0.569 nan 8.190 nan 0.000 0.450 47 H N -0.351 118.650 119.070 -0.115 0.000 2.352 47 H HA -0.220 4.336 4.556 0.000 0.000 0.299 47 H C 2.363 177.523 175.328 -0.280 0.000 1.097 47 H CA 1.925 57.828 56.048 -0.242 0.000 1.311 47 H CB 0.021 29.616 29.762 -0.279 0.000 1.377 47 H HN 0.473 nan 8.280 nan 0.000 0.504 48 D N 0.071 120.358 120.400 -0.188 0.000 2.104 48 D HA -0.153 4.487 4.640 0.000 0.000 0.194 48 D C 1.586 177.825 176.300 -0.102 0.000 0.994 48 D CA 0.905 54.805 54.000 -0.167 0.000 0.830 48 D CB 0.026 40.831 40.800 0.009 0.000 0.959 48 D HN 0.444 nan 8.370 nan 0.000 0.452 49 N N 0.418 119.074 118.700 -0.074 0.000 2.289 49 N HA -0.129 4.611 4.740 0.000 0.000 0.184 49 N C 1.983 177.462 175.510 -0.051 0.000 1.016 49 N CA 0.321 53.340 53.050 -0.051 0.000 0.872 49 N CB -0.792 37.664 38.487 -0.051 0.000 0.973 49 N HN 0.295 nan 8.380 nan 0.000 0.433 50 c N 0.364 118.921 118.600 -0.071 0.000 2.446 50 c HA -0.061 4.509 4.570 0.000 0.000 0.277 50 c C 2.437 176.530 174.090 0.006 0.000 1.275 50 c CA 0.232 56.534 56.329 -0.045 0.000 1.727 50 c CB -1.282 41.198 42.510 -0.051 0.000 2.010 50 c HN 0.329 nan 8.230 nan 0.000 0.486 51 Y N 2.060 122.171 120.300 -0.314 0.000 2.224 51 Y HA -0.097 4.454 4.550 0.000 0.000 0.289 51 Y C 2.430 178.201 175.900 -0.215 0.000 1.146 51 Y CA 1.642 59.540 58.100 -0.337 0.000 1.182 51 Y CB -1.040 37.136 38.460 -0.474 0.000 0.983 51 Y HN 0.424 nan 8.280 nan 0.000 0.524 52 N N 0.253 118.950 118.700 -0.005 0.000 2.104 52 N HA -0.172 4.568 4.740 0.000 0.000 0.190 52 N C 1.820 177.300 175.510 -0.050 0.000 1.024 52 N CA 1.469 54.502 53.050 -0.028 0.000 0.853 52 N CB -0.345 38.133 38.487 -0.015 0.000 1.008 52 N HN 0.268 nan 8.380 nan 0.000 0.424 53 E N 0.637 120.806 120.200 -0.052 0.000 2.072 53 E HA 0.051 4.401 4.350 0.000 0.000 0.191 53 E C 1.815 178.364 176.600 -0.086 0.000 0.985 53 E CA 1.056 57.420 56.400 -0.059 0.000 0.801 53 E CB -0.461 29.208 29.700 -0.052 0.000 0.750 53 E HN 0.357 nan 8.360 nan 0.000 0.452 54 A N 0.638 123.390 122.820 -0.114 0.000 2.019 54 A HA -0.184 4.136 4.320 0.000 0.000 0.219 54 A C 1.825 179.303 177.584 -0.177 0.000 1.164 54 A CA 1.441 53.383 52.037 -0.159 0.000 0.644 54 A CB -0.425 18.439 19.000 -0.227 0.000 0.805 54 A HN 0.237 nan 8.150 nan 0.000 0.449 55 E N -0.210 119.895 120.200 -0.159 0.000 2.418 55 E HA -0.095 4.255 4.350 0.000 0.000 0.197 55 E C 1.412 177.940 176.600 -0.121 0.000 1.026 55 E CA 0.584 56.896 56.400 -0.147 0.000 0.862 55 E CB -0.057 29.591 29.700 -0.087 0.000 0.799 55 E HN 0.592 nan 8.360 nan 0.000 0.518 56 K N 0.502 120.842 120.400 -0.100 0.000 2.504 56 K HA 0.019 4.339 4.320 0.000 0.000 0.195 56 K C 0.476 177.018 176.600 -0.097 0.000 1.036 56 K CA 0.414 56.653 56.287 -0.080 0.000 0.984 56 K CB 0.134 32.597 32.500 -0.062 0.000 0.788 56 K HN 0.113 nan 8.250 nan 0.000 0.488 57 I N 1.225 121.716 120.570 -0.130 0.000 2.342 57 I HA -0.008 4.162 4.170 0.000 0.000 0.291 57 I C 0.426 176.427 176.117 -0.194 0.000 1.010 57 I CA -0.497 60.717 61.300 -0.142 0.000 1.308 57 I CB 1.496 39.406 38.000 -0.149 0.000 1.400 57 I HN -0.090 nan 8.210 nan 0.000 0.488 58 S N 5.005 120.605 115.700 -0.166 0.000 2.555 58 S HA 0.229 4.699 4.470 0.000 0.000 0.293 58 S C 1.087 175.497 174.600 -0.316 0.000 1.248 58 S CA 0.807 58.889 58.200 -0.197 0.000 1.096 58 S CB -0.273 62.854 63.200 -0.121 0.000 0.881 58 S HN 1.092 nan 8.310 nan 0.000 0.498 59 G N 3.249 111.730 108.800 -0.530 0.000 2.132 59 G HA2 -0.236 3.724 3.960 0.000 0.000 0.234 59 G HA3 -0.236 3.724 3.960 0.000 0.000 0.234 59 G C 0.237 174.465 174.900 -1.122 0.000 0.989 59 G CA -0.027 44.515 45.100 -0.930 0.000 0.676 59 G HN 0.943 nan 8.290 nan 0.000 0.522 60 c N 2.567 120.643 118.600 -0.874 0.000 2.223 60 c HA 0.679 5.249 4.570 0.000 0.000 0.324 60 c C -0.014 173.739 174.090 -0.561 0.000 1.196 60 c CA -0.920 55.065 56.329 -0.574 0.000 1.628 60 c CB -0.965 41.342 42.510 -0.339 0.000 2.229 60 c HN 0.368 nan 8.230 nan 0.000 0.486 61 W N 7.471 128.736 121.300 -0.058 0.000 2.394 61 W HA 0.309 4.969 4.660 -0.000 0.000 0.312 61 W C -1.766 174.610 176.519 -0.238 0.000 0.981 61 W CA -2.335 54.945 57.345 -0.108 0.000 1.519 61 W CB 0.298 29.824 29.460 0.110 0.000 1.304 61 W HN 0.583 nan 8.180 nan 0.000 0.412 62 P HA -0.294 nan 4.420 nan 0.000 0.222 62 P C 1.301 178.370 177.300 -0.386 0.000 1.157 62 P CA 2.291 65.012 63.100 -0.632 0.000 0.905 62 P CB 0.143 30.957 31.700 -1.476 0.000 0.792 63 Y N -3.243 116.868 120.300 -0.316 0.000 2.561 63 Y HA 0.010 4.560 4.550 -0.000 0.000 0.291 63 Y C 1.828 177.675 175.900 -0.088 0.000 1.141 63 Y CA 0.330 58.300 58.100 -0.216 0.000 1.303 63 Y CB -0.759 37.559 38.460 -0.236 0.000 1.015 63 Y HN -0.019 nan 8.280 nan 0.000 0.547 64 F N -0.767 119.336 119.950 0.255 0.000 2.678 64 F HA 0.215 4.742 4.527 0.000 0.000 0.291 64 F C 1.120 177.013 175.800 0.154 0.000 1.123 64 F CA -0.515 57.605 58.000 0.200 0.000 1.395 64 F CB -0.384 38.741 39.000 0.209 0.000 1.121 64 F HN -0.360 nan 8.300 nan 0.000 0.592 65 K N 1.789 122.361 120.400 0.287 0.000 2.402 65 K HA 0.131 4.451 4.320 0.000 0.000 0.285 65 K C -0.364 176.294 176.600 0.096 0.000 1.054 65 K CA 0.298 56.691 56.287 0.176 0.000 1.001 65 K CB -0.146 32.419 32.500 0.109 0.000 0.946 65 K HN -0.032 nan 8.250 nan 0.000 0.473 66 T N 5.873 120.464 114.554 0.061 0.000 2.817 66 T HA 0.320 4.670 4.350 0.000 0.000 0.293 66 T C -0.438 174.264 174.700 0.004 0.000 0.964 66 T CA -0.209 61.859 62.100 -0.053 0.000 1.085 66 T CB 0.021 68.891 68.868 0.002 0.000 0.921 66 T HN 0.493 nan 8.240 nan 0.000 0.502 67 Y N -0.070 120.293 120.300 0.106 0.000 2.753 67 Y HA 0.827 5.377 4.550 -0.000 0.000 0.324 67 Y C 0.052 176.047 175.900 0.159 0.000 1.147 67 Y CA -1.922 56.239 58.100 0.101 0.000 1.173 67 Y CB 0.832 39.335 38.460 0.071 0.000 1.361 67 Y HN 0.461 nan 8.280 nan 0.000 0.545 68 S N 0.815 116.786 115.700 0.453 0.000 2.498 68 S HA 0.717 5.187 4.470 0.000 0.000 0.317 68 S C -1.575 173.277 174.600 0.420 0.000 1.090 68 S CA -0.401 57.997 58.200 0.330 0.000 1.089 68 S CB -0.210 63.089 63.200 0.165 0.000 0.997 68 S HN 0.788 nan 8.310 nan 0.000 0.470 69 Y N 1.626 122.039 120.300 0.188 0.000 2.764 69 Y HA 0.772 5.322 4.550 -0.000 0.000 0.331 69 Y C -1.505 174.449 175.900 0.089 0.000 1.280 69 Y CA -1.275 56.903 58.100 0.130 0.000 1.065 69 Y CB 0.608 39.172 38.460 0.172 0.000 1.319 69 Y HN 0.638 nan 8.280 nan 0.000 0.453 70 E N 0.756 120.775 120.200 -0.302 0.000 2.335 70 E HA 0.527 4.877 4.350 0.000 0.000 0.280 70 E C -2.006 174.538 176.600 -0.095 0.000 0.918 70 E CA -0.993 55.183 56.400 -0.373 0.000 0.765 70 E CB 1.992 31.589 29.700 -0.171 0.000 1.218 70 E HN 1.029 nan 8.360 nan 0.000 0.425 71 c N 2.571 121.115 118.600 -0.094 0.000 2.281 71 c HA 0.717 5.287 4.570 0.000 0.000 0.325 71 c C -0.305 173.784 174.090 -0.002 0.000 1.282 71 c CA -0.158 56.199 56.329 0.047 0.000 1.640 71 c CB 0.321 42.896 42.510 0.108 0.000 2.288 71 c HN 0.638 nan 8.230 nan 0.000 0.507 72 S N 4.731 120.438 115.700 0.011 0.000 2.399 72 S HA 0.439 4.909 4.470 0.000 0.000 0.215 72 S C -0.801 173.804 174.600 0.009 0.000 1.456 72 S CA -0.152 58.048 58.200 0.000 0.000 1.199 72 S CB -0.228 62.969 63.200 -0.005 0.000 1.063 72 S HN 0.949 nan 8.310 nan 0.000 0.476 73 Q N 1.486 121.292 119.800 0.010 0.000 2.449 73 Q HA -0.147 4.193 4.340 0.000 0.000 0.351 73 Q C 0.957 176.967 176.000 0.016 0.000 1.456 73 Q CA 1.365 57.175 55.803 0.012 0.000 0.951 73 Q CB -2.035 26.707 28.738 0.007 0.000 1.153 73 Q HN 1.569 nan 8.270 nan 0.000 0.341 74 G N -0.923 107.890 108.800 0.021 0.000 2.168 74 G HA2 -0.335 3.625 3.960 0.000 0.000 0.263 74 G HA3 -0.335 3.625 3.960 0.000 0.000 0.263 74 G C 0.237 175.150 174.900 0.022 0.000 0.977 74 G CA 0.511 45.623 45.100 0.021 0.000 0.659 74 G HN 0.634 nan 8.290 nan 0.000 0.533 75 T N 0.987 115.556 114.554 0.026 0.000 2.786 75 T HA 0.615 4.965 4.350 0.000 0.000 0.283 75 T C 0.219 174.947 174.700 0.047 0.000 0.992 75 T CA -0.439 61.677 62.100 0.027 0.000 0.954 75 T CB 1.344 70.223 68.868 0.018 0.000 0.934 75 T HN 0.314 nan 8.240 nan 0.000 0.440 76 L N 3.358 124.614 121.223 0.054 0.000 2.325 76 L HA 0.663 5.003 4.340 0.000 0.000 0.279 76 L C 0.205 177.123 176.870 0.081 0.000 1.054 76 L CA -0.518 54.380 54.840 0.097 0.000 0.804 76 L CB 1.512 43.618 42.059 0.079 0.000 1.200 76 L HN 0.589 nan 8.230 nan 0.000 0.436 77 T N 0.830 115.458 114.554 0.124 0.000 3.032 77 T HA 0.283 4.633 4.350 0.000 0.000 0.312 77 T C -0.890 173.885 174.700 0.124 0.000 1.078 77 T CA -0.438 61.710 62.100 0.080 0.000 1.028 77 T CB 1.333 70.229 68.868 0.047 0.000 1.091 77 T HN 0.455 nan 8.240 nan 0.000 0.457 78 c N 3.500 122.139 118.600 0.065 0.000 2.330 78 c HA 0.505 5.075 4.570 0.000 0.000 0.344 78 c C 0.819 174.939 174.090 0.050 0.000 1.273 78 c CA -0.879 55.485 56.329 0.058 0.000 1.879 78 c CB -0.172 42.308 42.510 -0.049 0.000 2.376 78 c HN 0.814 nan 8.230 nan 0.000 0.534 79 K N 1.502 121.949 120.400 0.077 0.000 2.090 79 K HA 0.381 4.701 4.320 0.000 0.000 0.250 79 K C 1.326 177.947 176.600 0.035 0.000 1.004 79 K CA -0.103 56.214 56.287 0.050 0.000 0.919 79 K CB 0.665 33.198 32.500 0.055 0.000 1.045 79 K HN 0.858 nan 8.250 nan 0.000 0.471 80 G N 1.096 109.909 108.800 0.022 0.000 2.448 80 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 80 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 80 G C 0.487 175.398 174.900 0.019 0.000 1.135 80 G CA 0.453 45.561 45.100 0.014 0.000 0.784 80 G HN 0.831 nan 8.290 nan 0.000 0.543 81 D N 1.056 121.473 120.400 0.028 0.000 2.948 81 D HA 0.026 4.666 4.640 0.000 0.000 0.241 81 D C -0.397 175.929 176.300 0.045 0.000 1.198 81 D CA -0.094 53.925 54.000 0.031 0.000 0.926 81 D CB -0.434 40.385 40.800 0.031 0.000 1.151 81 D HN 0.004 nan 8.370 nan 0.000 0.441 82 N N 1.405 120.129 118.700 0.039 0.000 2.238 82 N HA 0.108 4.848 4.740 0.000 0.000 0.302 82 N C -0.003 175.520 175.510 0.022 0.000 1.072 82 N CA -0.620 52.459 53.050 0.049 0.000 0.792 82 N CB 2.018 40.538 38.487 0.056 0.000 1.425 82 N HN 0.285 nan 8.380 nan 0.000 0.478 83 N N 0.199 118.911 118.700 0.019 0.000 2.366 83 N HA 0.181 4.921 4.740 0.000 0.000 0.277 83 N C 0.907 176.406 175.510 -0.018 0.000 1.275 83 N CA -0.185 52.863 53.050 -0.003 0.000 0.964 83 N CB 0.204 38.687 38.487 -0.007 0.000 1.167 83 N HN 0.438 nan 8.380 nan 0.000 0.568 84 A N -0.078 122.721 122.820 -0.034 0.000 1.908 84 A HA -0.175 4.145 4.320 0.000 0.000 0.218 84 A C 2.697 180.243 177.584 -0.063 0.000 1.181 84 A CA 1.898 53.906 52.037 -0.049 0.000 0.627 84 A CB -1.350 17.617 19.000 -0.056 0.000 0.818 84 A HN 0.818 nan 8.150 nan 0.000 0.445 85 c N -0.871 117.687 118.600 -0.071 0.000 2.436 85 c HA 0.104 4.674 4.570 0.000 0.000 0.277 85 c C 3.194 177.253 174.090 -0.051 0.000 1.241 85 c CA 1.329 57.604 56.329 -0.091 0.000 1.721 85 c CB -1.347 41.096 42.510 -0.112 0.000 2.043 85 c HN 0.696 nan 8.230 nan 0.000 0.472 86 A N 0.494 123.315 122.820 0.003 0.000 1.908 86 A HA 0.043 4.363 4.320 0.000 0.000 0.218 86 A C 2.484 180.075 177.584 0.011 0.000 1.181 86 A CA 2.501 54.587 52.037 0.081 0.000 0.627 86 A CB -1.246 17.828 19.000 0.124 0.000 0.818 86 A HN 0.907 nan 8.150 nan 0.000 0.445 87 A N -0.585 122.221 122.820 -0.025 0.000 1.877 87 A HA -0.078 4.242 4.320 0.000 0.000 0.216 87 A C 2.449 179.970 177.584 -0.104 0.000 1.186 87 A CA 2.155 54.155 52.037 -0.062 0.000 0.620 87 A CB -0.863 18.112 19.000 -0.042 0.000 0.822 87 A HN 0.478 nan 8.150 nan 0.000 0.443 88 S N -0.532 115.110 115.700 -0.096 0.000 2.383 88 S HA -0.084 4.386 4.470 0.000 0.000 0.227 88 S C 1.846 176.367 174.600 -0.131 0.000 1.026 88 S CA 1.313 59.449 58.200 -0.107 0.000 0.981 88 S CB -0.338 62.800 63.200 -0.104 0.000 0.818 88 S HN 0.334 nan 8.310 nan 0.000 0.472 89 V N 0.695 120.521 119.914 -0.147 0.000 2.379 89 V HA -0.171 3.949 4.120 0.000 0.000 0.245 89 V C 2.531 178.480 176.094 -0.241 0.000 1.044 89 V CA 1.390 63.598 62.300 -0.153 0.000 1.036 89 V CB -0.787 30.971 31.823 -0.110 0.000 0.664 89 V HN 0.688 nan 8.190 nan 0.000 0.453 90 c N 0.559 118.838 118.600 -0.536 0.000 2.413 90 c HA -0.226 4.344 4.570 0.000 0.000 0.276 90 c C 2.610 176.436 174.090 -0.441 0.000 1.248 90 c CA 1.849 57.582 56.329 -0.993 0.000 1.742 90 c CB -1.023 40.932 42.510 -0.925 0.000 2.017 90 c HN 0.728 nan 8.230 nan 0.000 0.481 91 D N -0.717 119.530 120.400 -0.256 0.000 2.123 91 D HA -0.134 4.506 4.640 0.000 0.000 0.196 91 D C 2.193 178.430 176.300 -0.105 0.000 0.992 91 D CA 1.837 55.748 54.000 -0.148 0.000 0.833 91 D CB -0.235 40.502 40.800 -0.105 0.000 0.954 91 D HN 0.597 nan 8.370 nan 0.000 0.455 92 c N 0.346 118.905 118.600 -0.067 0.000 2.432 92 c HA -0.096 4.474 4.570 0.000 0.000 0.277 92 c C 2.253 176.345 174.090 0.003 0.000 1.249 92 c CA 0.626 56.967 56.329 0.021 0.000 1.725 92 c CB -0.860 41.726 42.510 0.128 0.000 2.028 92 c HN 0.423 nan 8.230 nan 0.000 0.477 93 D N 0.132 120.496 120.400 -0.059 0.000 2.084 93 D HA -0.118 4.522 4.640 0.000 0.000 0.196 93 D C 2.323 178.572 176.300 -0.085 0.000 0.985 93 D CA 0.938 54.849 54.000 -0.147 0.000 0.826 93 D CB -0.560 40.235 40.800 -0.009 0.000 0.978 93 D HN 0.432 nan 8.370 nan 0.000 0.456 94 R N 0.453 120.878 120.500 -0.126 0.000 2.103 94 R HA -0.125 4.215 4.340 0.000 0.000 0.242 94 R C 2.298 178.536 176.300 -0.104 0.000 1.142 94 R CA 1.026 57.063 56.100 -0.104 0.000 0.960 94 R CB -0.384 29.856 30.300 -0.101 0.000 0.858 94 R HN 0.212 nan 8.270 nan 0.000 0.439 95 L N -0.042 121.116 121.223 -0.107 0.000 2.217 95 L HA -0.047 4.293 4.340 0.000 0.000 0.211 95 L C 2.648 179.418 176.870 -0.167 0.000 1.107 95 L CA 0.951 55.729 54.840 -0.103 0.000 0.783 95 L CB -0.370 41.646 42.059 -0.072 0.000 0.919 95 L HN 0.309 nan 8.230 nan 0.000 0.442 96 A N 0.046 122.709 122.820 -0.261 0.000 1.929 96 A HA -0.066 4.254 4.320 0.000 0.000 0.216 96 A C 2.543 179.684 177.584 -0.738 0.000 1.176 96 A CA 1.403 53.127 52.037 -0.522 0.000 0.628 96 A CB -0.534 18.005 19.000 -0.770 0.000 0.816 96 A HN 0.354 nan 8.150 nan 0.000 0.444 97 A N 0.109 122.653 122.820 -0.461 0.000 1.902 97 A HA -0.085 4.235 4.320 0.000 0.000 0.217 97 A C 2.094 179.548 177.584 -0.216 0.000 1.181 97 A CA 1.559 53.360 52.037 -0.393 0.000 0.623 97 A CB -0.606 18.266 19.000 -0.214 0.000 0.818 97 A HN 0.484 nan 8.150 nan 0.000 0.443 98 I N -1.079 119.403 120.570 -0.146 0.000 2.252 98 I HA -0.276 3.894 4.170 0.000 0.000 0.245 98 I C 2.667 178.764 176.117 -0.033 0.000 1.102 98 I CA 1.085 62.346 61.300 -0.066 0.000 1.385 98 I CB -0.416 37.554 38.000 -0.049 0.000 1.064 98 I HN 0.539 nan 8.210 nan 0.000 0.414 99 c N 0.812 119.376 118.600 -0.060 0.000 2.432 99 c HA -0.216 4.354 4.570 0.000 0.000 0.277 99 c C 2.840 177.029 174.090 0.166 0.000 1.249 99 c CA 0.689 57.036 56.329 0.030 0.000 1.725 99 c CB -1.029 41.492 42.510 0.018 0.000 2.028 99 c HN 0.430 nan 8.230 nan 0.000 0.477 100 F N 1.817 121.701 119.950 -0.110 0.000 2.120 100 F HA -0.086 4.442 4.527 0.000 0.000 0.300 100 F C 2.639 178.399 175.800 -0.066 0.000 1.095 100 F CA 1.309 59.217 58.000 -0.153 0.000 1.249 100 F CB -1.647 37.092 39.000 -0.436 0.000 0.995 100 F HN 0.327 nan 8.300 nan 0.000 0.480 101 A N -0.348 122.550 122.820 0.132 0.000 2.019 101 A HA -0.016 4.304 4.320 0.000 0.000 0.219 101 A C 2.428 180.060 177.584 0.079 0.000 1.164 101 A CA 1.759 53.846 52.037 0.084 0.000 0.644 101 A CB -1.247 17.778 19.000 0.040 0.000 0.805 101 A HN 0.393 nan 8.150 nan 0.000 0.449 102 G N -1.855 106.991 108.800 0.076 0.000 3.159 102 G HA2 0.464 4.424 3.960 0.000 0.000 0.232 102 G HA3 0.464 4.424 3.960 0.000 0.000 0.232 102 G C 0.343 175.285 174.900 0.070 0.000 1.116 102 G CA 0.655 45.793 45.100 0.063 0.000 0.767 102 G HN 0.738 nan 8.290 nan 0.000 0.547 103 A N 1.823 124.697 122.820 0.090 0.000 2.276 103 A HA 0.729 5.049 4.320 0.000 0.000 0.316 103 A C -2.187 175.446 177.584 0.082 0.000 1.229 103 A CA -1.414 50.670 52.037 0.078 0.000 0.851 103 A CB 0.988 20.036 19.000 0.080 0.000 1.165 103 A HN 0.122 nan 8.150 nan 0.000 0.513 104 P HA 0.027 nan 4.420 nan 0.000 0.269 104 P C -1.276 176.084 177.300 0.101 0.000 1.209 104 P CA 0.259 63.414 63.100 0.093 0.000 0.776 104 P CB 0.387 32.132 31.700 0.075 0.000 0.876 105 Y N 2.914 123.223 120.300 0.015 0.000 2.417 105 Y HA 0.296 4.846 4.550 -0.000 0.000 0.336 105 Y C 0.015 175.984 175.900 0.115 0.000 0.961 105 Y CA -0.944 57.158 58.100 0.004 0.000 1.215 105 Y CB 0.438 38.843 38.460 -0.092 0.000 1.120 105 Y HN 0.258 nan 8.280 nan 0.000 0.499 106 N N 4.666 123.419 118.700 0.088 0.000 2.439 106 N HA 0.097 4.837 4.740 0.000 0.000 0.249 106 N C 0.414 175.936 175.510 0.020 0.000 1.003 106 N CA -0.117 52.990 53.050 0.095 0.000 0.942 106 N CB 0.847 39.365 38.487 0.052 0.000 1.115 106 N HN 0.710 nan 8.380 nan 0.000 0.505 107 D N 2.017 122.509 120.400 0.153 0.000 2.149 107 D HA -0.201 4.439 4.640 0.000 0.000 0.194 107 D C 0.972 177.302 176.300 0.051 0.000 1.001 107 D CA 1.341 55.439 54.000 0.164 0.000 0.849 107 D CB 0.108 40.983 40.800 0.125 0.000 0.939 107 D HN 0.634 nan 8.370 nan 0.000 0.449 108 N N 0.490 119.178 118.700 -0.020 0.000 2.453 108 N HA -0.097 4.643 4.740 0.000 0.000 0.183 108 N C 0.647 176.058 175.510 -0.166 0.000 1.041 108 N CA 0.448 53.461 53.050 -0.063 0.000 0.900 108 N CB -0.420 38.036 38.487 -0.051 0.000 0.961 108 N HN 0.324 nan 8.380 nan 0.000 0.443 109 N N -0.344 118.163 118.700 -0.321 0.000 2.322 109 N HA -0.038 4.702 4.740 0.000 0.000 0.194 109 N C -0.548 174.488 175.510 -0.791 0.000 1.126 109 N CA -0.190 52.521 53.050 -0.566 0.000 0.845 109 N CB 0.046 38.132 38.487 -0.668 0.000 0.976 109 N HN 0.221 nan 8.380 nan 0.000 0.475 110 Y N 2.208 122.147 120.300 -0.603 0.000 2.327 110 Y HA 0.148 4.698 4.550 -0.000 0.000 0.336 110 Y C 0.663 176.440 175.900 -0.205 0.000 1.035 110 Y CA -1.356 56.517 58.100 -0.379 0.000 1.165 110 Y CB 0.127 38.524 38.460 -0.106 0.000 1.181 110 Y HN 0.189 nan 8.280 nan 0.000 0.494 111 N N 5.529 123.720 118.700 -0.849 0.000 2.727 111 N HA -0.223 4.517 4.740 0.000 0.000 0.251 111 N C -0.856 174.425 175.510 -0.383 0.000 1.040 111 N CA 0.647 53.265 53.050 -0.719 0.000 0.712 111 N CB -0.946 36.876 38.487 -1.108 0.000 0.912 111 N HN 0.798 nan 8.380 nan 0.000 0.545 112 I N -2.697 117.697 120.570 -0.294 0.000 3.244 112 I HA 0.370 4.540 4.170 0.000 0.000 0.314 112 I C 0.561 176.582 176.117 -0.159 0.000 1.043 112 I CA -0.671 60.505 61.300 -0.206 0.000 1.099 112 I CB 0.492 38.378 38.000 -0.190 0.000 1.449 112 I HN -0.069 nan 8.210 nan 0.000 0.625 113 D N 2.074 122.400 120.400 -0.123 0.000 2.352 113 D HA 0.237 4.877 4.640 0.000 0.000 0.245 113 D C 0.854 177.098 176.300 -0.093 0.000 1.224 113 D CA -0.037 53.904 54.000 -0.098 0.000 0.879 113 D CB 0.715 41.469 40.800 -0.078 0.000 1.057 113 D HN 0.598 nan 8.370 nan 0.000 0.491 114 L N 3.625 124.791 121.223 -0.095 0.000 1.970 114 L HA -0.190 4.150 4.340 0.000 0.000 0.212 114 L C 2.510 179.335 176.870 -0.074 0.000 1.071 114 L CA 1.051 55.834 54.840 -0.094 0.000 0.751 114 L CB -0.362 41.642 42.059 -0.092 0.000 0.889 114 L HN 0.395 nan 8.230 nan 0.000 0.432 115 K N 0.098 120.461 120.400 -0.060 0.000 2.015 115 K HA -0.255 4.066 4.320 0.000 0.000 0.216 115 K C 2.192 178.767 176.600 -0.043 0.000 1.052 115 K CA 1.842 58.102 56.287 -0.046 0.000 0.937 115 K CB -0.410 32.067 32.500 -0.039 0.000 0.719 115 K HN 0.330 nan 8.250 nan 0.000 0.446 116 A N 1.343 124.136 122.820 -0.045 0.000 1.908 116 A HA -0.161 4.159 4.320 0.000 0.000 0.218 116 A C 1.957 179.516 177.584 -0.040 0.000 1.181 116 A CA 1.401 53.414 52.037 -0.040 0.000 0.627 116 A CB -0.217 18.757 19.000 -0.043 0.000 0.818 116 A HN 0.219 nan 8.150 nan 0.000 0.445 117 R N -1.866 118.603 120.500 -0.052 0.000 2.308 117 R HA 0.160 4.500 4.340 0.000 0.000 0.202 117 R C -0.568 175.705 176.300 -0.045 0.000 0.898 117 R CA 0.236 56.307 56.100 -0.049 0.000 1.046 117 R CB 0.059 30.320 30.300 -0.065 0.000 1.026 117 R HN 0.494 nan 8.270 nan 0.000 0.512 118 c N 2.383 120.951 118.600 -0.055 0.000 2.369 118 c HA 0.330 4.900 4.570 0.000 0.000 0.322 118 c C 0.578 174.648 174.090 -0.034 0.000 1.258 118 c CA -1.142 55.152 56.329 -0.057 0.000 1.487 118 c CB 1.290 43.727 42.510 -0.121 0.000 2.165 118 c HN 0.397 nan 8.230 nan 0.000 0.483 119 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 119 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 119 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 119 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 119 Q HN 0.000 nan 8.270 nan 0.000 0.481