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 2wq5_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIK cTVPSRSWWD FADYGcYcGR GGSGTPVDDL DRccQVHDNc DATA SEQUENCE YNEAEKISKc WPFFKTYSYK cSQGTLTcKG GNNAcAASVc 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 0.000 175.650 175.510 0.234 0.000 1.280 1 N CA 0.000 53.119 53.050 0.116 0.000 0.885 1 N CB 0.000 38.576 38.487 0.149 0.000 1.341 2 L N -0.124 121.316 121.223 0.361 0.000 2.043 2 L HA 0.046 4.391 4.340 0.008 0.000 0.212 2 L C 1.551 178.411 176.870 -0.017 0.000 1.075 2 L CA 1.892 56.924 54.840 0.319 0.000 0.752 2 L CB -1.143 41.013 42.059 0.161 0.000 0.891 2 L HN 0.677 nan 8.230 nan 0.000 0.432 3 Y N -0.210 120.065 120.300 -0.041 0.000 2.224 3 Y HA -0.243 4.312 4.550 0.009 0.000 0.289 3 Y C 2.691 178.521 175.900 -0.116 0.000 1.146 3 Y CA 1.878 59.889 58.100 -0.148 0.000 1.182 3 Y CB -0.292 38.116 38.460 -0.087 0.000 0.983 3 Y HN 0.372 nan 8.280 nan 0.000 0.524 4 Q N -1.521 118.332 119.800 0.088 0.000 2.123 4 Q HA -0.169 4.176 4.340 0.008 0.000 0.199 4 Q C 2.009 178.052 176.000 0.071 0.000 0.966 4 Q CA 1.179 56.987 55.803 0.008 0.000 0.845 4 Q CB -0.392 28.150 28.738 -0.326 0.000 0.907 4 Q HN 0.421 nan 8.270 nan 0.000 0.439 5 F N 2.393 122.339 119.950 -0.007 0.000 2.095 5 F HA -0.218 4.311 4.527 0.004 0.000 0.298 5 F C 2.189 177.944 175.800 -0.076 0.000 1.104 5 F CA 1.591 59.605 58.000 0.023 0.000 1.232 5 F CB -0.314 38.805 39.000 0.198 0.000 0.987 5 F HN -0.110 nan 8.300 nan 0.000 0.475 6 K N 0.080 120.257 120.400 -0.372 0.000 2.044 6 K HA -0.235 4.090 4.320 0.008 0.000 0.210 6 K C 1.846 178.316 176.600 -0.215 0.000 1.049 6 K CA 1.889 57.817 56.287 -0.598 0.000 0.927 6 K CB -0.235 31.648 32.500 -1.028 0.000 0.713 6 K HN 0.232 nan 8.250 nan 0.000 0.443 7 N N 0.437 119.085 118.700 -0.088 0.000 2.244 7 N HA -0.107 4.638 4.740 0.008 0.000 0.183 7 N C 1.740 177.293 175.510 0.073 0.000 1.016 7 N CA 1.187 54.263 53.050 0.043 0.000 0.866 7 N CB -0.108 38.475 38.487 0.160 0.000 0.980 7 N HN 0.310 nan 8.380 nan 0.000 0.430 8 M N 0.221 119.831 119.600 0.017 0.000 2.117 8 M HA -0.052 4.433 4.480 0.008 0.000 0.262 8 M C 1.857 178.128 176.300 -0.048 0.000 1.065 8 M CA 1.200 56.501 55.300 0.003 0.000 1.114 8 M CB -0.307 32.273 32.600 -0.032 0.000 1.361 8 M HN 0.060 nan 8.290 nan 0.000 0.408 9 I N -0.086 120.403 120.570 -0.136 0.000 2.315 9 I HA -0.264 3.910 4.170 0.008 0.000 0.248 9 I C 2.449 178.550 176.117 -0.027 0.000 1.117 9 I CA 0.985 62.189 61.300 -0.160 0.000 1.404 9 I CB -0.399 37.459 38.000 -0.237 0.000 1.071 9 I HN 0.182 nan 8.210 nan 0.000 0.419 10 K N 0.829 121.236 120.400 0.011 0.000 2.097 10 K HA -0.205 4.119 4.320 0.008 0.000 0.206 10 K C 2.205 178.835 176.600 0.050 0.000 1.049 10 K CA 1.575 57.891 56.287 0.048 0.000 0.933 10 K CB -0.827 31.702 32.500 0.049 0.000 0.717 10 K HN 0.386 nan 8.250 nan 0.000 0.442 11 c N 0.396 119.028 118.600 0.053 0.000 2.432 11 c HA -0.093 4.482 4.570 0.008 0.000 0.277 11 c C 2.618 176.734 174.090 0.043 0.000 1.249 11 c CA 2.127 58.494 56.329 0.063 0.000 1.725 11 c CB -1.178 41.391 42.510 0.099 0.000 2.028 11 c HN 0.771 nan 8.230 nan 0.000 0.477 12 T N -2.359 112.209 114.554 0.024 0.000 3.051 12 T HA 0.167 4.521 4.350 0.008 0.000 0.255 12 T C 0.506 175.227 174.700 0.035 0.000 1.085 12 T CA 0.789 62.901 62.100 0.019 0.000 1.109 12 T CB -0.071 68.792 68.868 -0.008 0.000 0.921 12 T HN 0.259 nan 8.240 nan 0.000 0.488 13 V N 3.234 123.174 119.914 0.045 0.000 2.454 13 V HA 0.323 4.448 4.120 0.008 0.000 0.255 13 V C -1.781 174.367 176.094 0.090 0.000 1.009 13 V CA -1.526 60.827 62.300 0.089 0.000 1.149 13 V CB 0.944 32.861 31.823 0.157 0.000 1.418 13 V HN 0.193 nan 8.190 nan 0.000 0.567 14 P HA -0.055 nan 4.420 nan 0.000 0.223 14 P C 1.274 178.604 177.300 0.050 0.000 1.151 14 P CA 0.946 64.080 63.100 0.056 0.000 0.787 14 P CB 0.420 32.146 31.700 0.044 0.000 0.788 15 S N -0.931 114.794 115.700 0.041 0.000 2.522 15 S HA 0.061 4.535 4.470 0.008 0.000 0.227 15 S C 1.083 175.677 174.600 -0.009 0.000 0.986 15 S CA 0.298 58.507 58.200 0.014 0.000 0.929 15 S CB -0.135 63.067 63.200 0.003 0.000 0.769 15 S HN 0.196 nan 8.310 nan 0.000 0.529 16 R N 1.234 121.746 120.500 0.020 0.000 2.664 16 R HA 0.445 4.790 4.340 0.008 0.000 0.286 16 R C -0.196 176.129 176.300 0.042 0.000 0.967 16 R CA -0.256 55.822 56.100 -0.037 0.000 0.933 16 R CB 1.520 31.781 30.300 -0.064 0.000 1.146 16 R HN 0.098 nan 8.270 nan 0.000 0.468 17 S N 1.493 117.184 115.700 -0.014 0.000 2.576 17 S HA -0.018 4.456 4.470 0.008 0.000 0.276 17 S C 1.207 175.878 174.600 0.117 0.000 1.339 17 S CA -0.660 57.594 58.200 0.089 0.000 1.039 17 S CB 0.431 63.715 63.200 0.140 0.000 0.902 17 S HN 0.745 nan 8.310 nan 0.000 0.516 18 W N 4.519 125.759 121.300 -0.099 0.000 2.325 18 W HA -0.201 4.465 4.660 0.009 0.000 0.299 18 W C 0.733 177.128 176.519 -0.206 0.000 1.215 18 W CA 1.318 58.536 57.345 -0.211 0.000 1.244 18 W CB -0.458 28.672 29.460 -0.550 0.000 1.140 18 W HN 0.908 nan 8.180 nan 0.000 0.523 19 W N 1.248 122.535 121.300 -0.021 0.000 2.392 19 W HA -0.187 4.478 4.660 0.008 0.000 0.279 19 W C 1.999 178.441 176.519 -0.129 0.000 1.225 19 W CA 1.181 58.452 57.345 -0.123 0.000 1.233 19 W CB -0.887 28.600 29.460 0.044 0.000 1.122 19 W HN -0.149 nan 8.180 nan 0.000 0.561 20 D N -0.699 119.641 120.400 -0.101 0.000 2.219 20 D HA -0.127 4.518 4.640 0.008 0.000 0.205 20 D C 1.442 177.622 176.300 -0.199 0.000 0.970 20 D CA 1.200 55.020 54.000 -0.299 0.000 0.851 20 D CB -0.548 39.751 40.800 -0.835 0.000 0.943 20 D HN 0.139 nan 8.370 nan 0.000 0.488 21 F N -0.159 119.684 119.950 -0.178 0.000 2.749 21 F HA 0.349 4.878 4.527 0.002 0.000 0.300 21 F C 2.066 177.637 175.800 -0.382 0.000 1.103 21 F CA -0.179 57.630 58.000 -0.318 0.000 1.342 21 F CB 0.027 38.749 39.000 -0.463 0.000 1.098 21 F HN -0.115 nan 8.300 nan 0.000 0.586 22 A N -1.278 121.351 122.820 -0.318 0.000 2.218 22 A HA 0.066 4.391 4.320 0.008 0.000 0.209 22 A C 0.174 177.736 177.584 -0.038 0.000 1.168 22 A CA 0.875 52.689 52.037 -0.371 0.000 0.804 22 A CB -0.102 18.581 19.000 -0.529 0.000 0.834 22 A HN 0.154 nan 8.150 nan 0.000 0.482 23 D N -1.669 118.764 120.400 0.055 0.000 2.584 23 D HA 0.282 4.926 4.640 0.008 0.000 0.238 23 D C -1.801 174.515 176.300 0.026 0.000 1.302 23 D CA -0.183 53.813 54.000 -0.006 0.000 0.884 23 D CB -0.054 40.675 40.800 -0.119 0.000 1.456 23 D HN 0.132 nan 8.370 nan 0.000 0.528 24 Y N 2.109 122.374 120.300 -0.060 0.000 2.433 24 Y HA 0.515 5.065 4.550 -0.000 0.000 0.337 24 Y C 0.616 176.477 175.900 -0.065 0.000 1.026 24 Y CA 0.533 58.594 58.100 -0.064 0.000 1.037 24 Y CB 1.519 39.944 38.460 -0.058 0.000 1.245 24 Y HN 0.493 nan 8.280 nan 0.000 0.443 25 G N 2.556 111.168 108.800 -0.313 0.000 2.598 25 G HA2 -0.318 3.647 3.960 0.008 0.000 0.269 25 G HA3 -0.318 3.647 3.960 0.008 0.000 0.269 25 G C 0.662 175.524 174.900 -0.063 0.000 1.289 25 G CA 0.021 45.027 45.100 -0.158 0.000 0.926 25 G HN 1.018 nan 8.290 nan 0.000 0.567 26 c N -1.102 117.489 118.600 -0.015 0.000 2.594 26 c HA 0.416 4.990 4.570 0.008 0.000 0.265 26 c C 1.812 175.692 174.090 -0.351 0.000 1.351 26 c CA 1.307 57.523 56.329 -0.189 0.000 1.744 26 c CB -1.265 41.095 42.510 -0.250 0.000 1.890 26 c HN 0.499 nan 8.230 nan 0.000 0.551 27 Y N -1.893 118.449 120.300 0.070 0.000 2.441 27 Y HA 0.238 4.798 4.550 0.017 0.000 0.266 27 Y C 1.369 177.355 175.900 0.143 0.000 1.093 27 Y CA -0.383 57.778 58.100 0.102 0.000 1.246 27 Y CB -0.182 38.340 38.460 0.103 0.000 1.262 27 Y HN 0.056 nan 8.280 nan 0.000 0.518 28 c N 2.161 120.925 118.600 0.273 0.000 2.540 28 c HA 0.522 5.097 4.570 0.008 0.000 0.377 28 c C 1.541 175.734 174.090 0.172 0.000 1.274 28 c CA 0.469 56.937 56.329 0.232 0.000 1.718 28 c CB -0.844 41.767 42.510 0.169 0.000 2.391 28 c HN 0.891 nan 8.230 nan 0.000 0.565 29 G N 3.077 112.003 108.800 0.211 0.000 2.141 29 G HA2 -0.184 3.781 3.960 0.008 0.000 0.231 29 G HA3 -0.184 3.781 3.960 0.008 0.000 0.231 29 G C -0.127 174.856 174.900 0.139 0.000 0.984 29 G CA 0.588 45.782 45.100 0.157 0.000 0.660 29 G HN 0.727 nan 8.290 nan 0.000 0.525 30 R N -1.456 119.147 120.500 0.171 0.000 3.619 30 R HA 0.747 5.091 4.340 0.008 0.000 0.259 30 R C 0.288 176.681 176.300 0.155 0.000 1.069 30 R CA 0.584 56.743 56.100 0.098 0.000 0.900 30 R CB 0.241 30.534 30.300 -0.013 0.000 1.600 30 R HN 1.365 nan 8.270 nan 0.000 0.410 31 G N -1.137 107.695 108.800 0.052 0.000 2.349 31 G HA2 0.444 4.408 3.960 0.008 0.000 0.294 31 G HA3 0.444 4.408 3.960 0.008 0.000 0.294 31 G C -0.439 174.432 174.900 -0.048 0.000 1.380 31 G CA 0.046 45.246 45.100 0.166 0.000 0.811 31 G HN 1.087 nan 8.290 nan 0.000 0.519 32 G N -0.493 108.396 108.800 0.147 0.000 2.750 32 G HA2 0.232 4.197 3.960 0.008 0.000 0.333 32 G HA3 0.232 4.197 3.960 0.008 0.000 0.333 32 G C 0.766 175.569 174.900 -0.161 0.000 1.363 32 G CA 1.075 46.216 45.100 0.068 0.000 0.919 32 G HN 2.315 nan 8.290 nan 0.000 0.559 33 S N -0.805 114.855 115.700 -0.066 0.000 4.049 33 S HA 0.366 4.841 4.470 0.008 0.000 0.368 33 S C 1.213 175.712 174.600 -0.168 0.000 0.773 33 S CA 2.052 60.195 58.200 -0.096 0.000 1.294 33 S CB -1.090 62.043 63.200 -0.111 0.000 1.880 33 S HN 3.027 nan 8.310 nan 0.000 0.482 34 G N 3.257 112.066 108.800 0.015 0.000 2.440 34 G HA2 0.117 4.082 3.960 0.008 0.000 0.684 34 G HA3 0.117 4.082 3.960 0.008 0.000 0.684 34 G C -0.598 174.418 174.900 0.193 0.000 1.309 34 G CA -0.312 44.814 45.100 0.045 0.000 0.931 34 G HN 1.066 nan 8.290 nan 0.000 0.612 35 T N 3.285 117.916 114.554 0.129 0.000 2.794 35 T HA 0.531 4.886 4.350 0.008 0.000 0.296 35 T C -2.019 172.791 174.700 0.183 0.000 0.949 35 T CA -0.307 61.876 62.100 0.137 0.000 1.101 35 T CB 1.179 70.087 68.868 0.067 0.000 0.905 35 T HN 0.486 nan 8.240 nan 0.000 0.516 36 P HA -0.002 nan 4.420 nan 0.000 0.264 36 P C 1.214 178.579 177.300 0.108 0.000 1.183 36 P CA -0.211 63.010 63.100 0.203 0.000 0.763 36 P CB 0.387 32.128 31.700 0.068 0.000 0.807 37 V N -0.189 119.780 119.914 0.091 0.000 2.667 37 V HA -0.006 4.119 4.120 0.008 0.000 0.252 37 V C 0.489 176.597 176.094 0.022 0.000 1.065 37 V CA 1.756 64.067 62.300 0.019 0.000 1.083 37 V CB -1.036 30.753 31.823 -0.058 0.000 0.692 37 V HN 0.638 nan 8.190 nan 0.000 0.468 38 D N -2.843 117.593 120.400 0.060 0.000 2.792 38 D HA 0.168 4.813 4.640 0.008 0.000 0.335 38 D C 0.066 176.408 176.300 0.071 0.000 1.353 38 D CA -0.102 53.933 54.000 0.059 0.000 0.839 38 D CB 0.174 41.012 40.800 0.063 0.000 1.396 38 D HN -0.105 nan 8.370 nan 0.000 0.479 39 D N -0.495 119.939 120.400 0.057 0.000 2.144 39 D HA -0.074 4.570 4.640 0.008 0.000 0.199 39 D C 1.874 178.208 176.300 0.057 0.000 0.984 39 D CA 0.840 54.870 54.000 0.050 0.000 0.834 39 D CB -0.087 40.739 40.800 0.043 0.000 0.955 39 D HN 0.275 nan 8.370 nan 0.000 0.465 40 L N 1.214 122.466 121.223 0.048 0.000 2.042 40 L HA -0.172 4.172 4.340 0.008 0.000 0.210 40 L C 1.654 178.535 176.870 0.018 0.000 1.076 40 L CA 1.856 56.683 54.840 -0.021 0.000 0.749 40 L CB -0.698 41.247 42.059 -0.190 0.000 0.893 40 L HN -0.157 nan 8.230 nan 0.000 0.432 41 D N -0.753 119.731 120.400 0.140 0.000 2.149 41 D HA -0.244 4.401 4.640 0.008 0.000 0.198 41 D C 2.296 178.663 176.300 0.113 0.000 0.990 41 D CA 0.913 55.032 54.000 0.199 0.000 0.839 41 D CB -0.027 40.918 40.800 0.242 0.000 0.948 41 D HN 0.177 nan 8.370 nan 0.000 0.460 42 R N 0.084 120.617 120.500 0.055 0.000 2.096 42 R HA -0.043 4.301 4.340 0.008 0.000 0.235 42 R C 2.260 178.574 176.300 0.025 0.000 1.127 42 R CA 1.358 57.451 56.100 -0.013 0.000 0.968 42 R CB -1.139 29.158 30.300 -0.005 0.000 0.861 42 R HN 0.253 nan 8.270 nan 0.000 0.440 43 c N -0.729 117.930 118.600 0.099 0.000 2.398 43 c HA -0.184 4.391 4.570 0.008 0.000 0.276 43 c C 2.906 177.145 174.090 0.249 0.000 1.222 43 c CA 1.023 57.467 56.329 0.191 0.000 1.746 43 c CB -1.293 41.435 42.510 0.363 0.000 2.039 43 c HN 0.650 nan 8.230 nan 0.000 0.470 44 c N -0.303 118.461 118.600 0.274 0.000 2.440 44 c HA -0.144 4.431 4.570 0.008 0.000 0.278 44 c C 2.780 176.985 174.090 0.192 0.000 1.295 44 c CA 1.243 57.766 56.329 0.323 0.000 1.738 44 c CB -1.575 41.126 42.510 0.317 0.000 1.987 44 c HN 0.705 nan 8.230 nan 0.000 0.492 45 Q N 0.740 120.529 119.800 -0.018 0.000 2.050 45 Q HA -0.172 4.172 4.340 0.008 0.000 0.202 45 Q C 2.183 178.114 176.000 -0.115 0.000 0.980 45 Q CA 1.951 57.581 55.803 -0.287 0.000 0.840 45 Q CB -0.059 28.229 28.738 -0.750 0.000 0.898 45 Q HN 0.515 nan 8.270 nan 0.000 0.424 46 V N 0.888 120.766 119.914 -0.060 0.000 2.287 46 V HA -0.321 3.804 4.120 0.008 0.000 0.248 46 V C 2.438 178.519 176.094 -0.021 0.000 1.053 46 V CA 2.302 64.582 62.300 -0.034 0.000 1.027 46 V CB -0.997 30.818 31.823 -0.012 0.000 0.646 46 V HN 0.586 nan 8.190 nan 0.000 0.447 47 H N 0.005 119.009 119.070 -0.111 0.000 2.319 47 H HA -0.199 4.360 4.556 0.005 0.000 0.299 47 H C 2.185 177.324 175.328 -0.316 0.000 1.092 47 H CA 2.081 57.974 56.048 -0.258 0.000 1.302 47 H CB 0.062 29.669 29.762 -0.259 0.000 1.373 47 H HN 0.424 nan 8.280 nan 0.000 0.497 48 D N 0.317 120.626 120.400 -0.152 0.000 2.104 48 D HA -0.143 4.501 4.640 0.008 0.000 0.194 48 D C 1.995 178.250 176.300 -0.075 0.000 0.994 48 D CA 0.792 54.726 54.000 -0.110 0.000 0.830 48 D CB -0.447 40.416 40.800 0.105 0.000 0.959 48 D HN 0.383 nan 8.370 nan 0.000 0.452 49 N N 0.076 118.742 118.700 -0.057 0.000 2.104 49 N HA -0.135 4.609 4.740 0.008 0.000 0.190 49 N C 1.935 177.414 175.510 -0.053 0.000 1.024 49 N CA 0.534 53.561 53.050 -0.039 0.000 0.853 49 N CB -0.829 37.632 38.487 -0.043 0.000 1.008 49 N HN 0.239 nan 8.380 nan 0.000 0.424 50 c N 0.314 118.854 118.600 -0.100 0.000 2.429 50 c HA -0.102 4.473 4.570 0.008 0.000 0.277 50 c C 2.430 176.504 174.090 -0.027 0.000 1.262 50 c CA 0.329 56.605 56.329 -0.088 0.000 1.733 50 c CB -1.371 41.060 42.510 -0.132 0.000 2.010 50 c HN 0.360 nan 8.230 nan 0.000 0.483 51 Y N 1.487 121.592 120.300 -0.324 0.000 2.181 51 Y HA -0.115 4.442 4.550 0.012 0.000 0.288 51 Y C 2.364 178.156 175.900 -0.181 0.000 1.146 51 Y CA 1.951 59.858 58.100 -0.322 0.000 1.164 51 Y CB -1.343 36.855 38.460 -0.436 0.000 0.982 51 Y HN 0.520 nan 8.280 nan 0.000 0.515 52 N N 0.189 118.912 118.700 0.039 0.000 2.104 52 N HA -0.176 4.568 4.740 0.008 0.000 0.190 52 N C 1.630 177.133 175.510 -0.012 0.000 1.024 52 N CA 1.603 54.662 53.050 0.016 0.000 0.853 52 N CB -0.006 38.494 38.487 0.022 0.000 1.008 52 N HN 0.148 nan 8.380 nan 0.000 0.424 53 E N 0.155 120.341 120.200 -0.023 0.000 2.077 53 E HA -0.107 4.248 4.350 0.008 0.000 0.193 53 E C 1.968 178.535 176.600 -0.055 0.000 0.989 53 E CA 1.107 57.486 56.400 -0.036 0.000 0.800 53 E CB -0.647 29.029 29.700 -0.039 0.000 0.746 53 E HN 0.535 nan 8.360 nan 0.000 0.452 54 A N 1.394 124.168 122.820 -0.076 0.000 1.972 54 A HA -0.196 4.129 4.320 0.008 0.000 0.219 54 A C 1.947 179.457 177.584 -0.123 0.000 1.169 54 A CA 1.375 53.342 52.037 -0.116 0.000 0.635 54 A CB -0.450 18.446 19.000 -0.174 0.000 0.810 54 A HN 0.202 nan 8.150 nan 0.000 0.446 55 E N -0.249 119.891 120.200 -0.100 0.000 2.409 55 E HA -0.121 4.234 4.350 0.008 0.000 0.198 55 E C 1.540 178.106 176.600 -0.056 0.000 1.024 55 E CA 0.644 57.000 56.400 -0.074 0.000 0.861 55 E CB -0.071 29.617 29.700 -0.019 0.000 0.788 55 E HN 0.595 nan 8.360 nan 0.000 0.521 56 K N 0.410 120.779 120.400 -0.053 0.000 2.362 56 K HA -0.017 4.307 4.320 0.008 0.000 0.200 56 K C 0.601 177.163 176.600 -0.063 0.000 1.046 56 K CA 0.411 56.672 56.287 -0.044 0.000 0.952 56 K CB 0.082 32.561 32.500 -0.036 0.000 0.753 56 K HN 0.129 nan 8.250 nan 0.000 0.466 57 I N 1.984 122.499 120.570 -0.092 0.000 2.496 57 I HA -0.039 4.136 4.170 0.008 0.000 0.285 57 I C 0.160 176.186 176.117 -0.152 0.000 1.080 57 I CA -0.185 61.047 61.300 -0.113 0.000 1.404 57 I CB 1.210 39.133 38.000 -0.129 0.000 1.403 57 I HN -0.047 nan 8.210 nan 0.000 0.539 58 S N 4.292 119.909 115.700 -0.138 0.000 2.537 58 S HA -0.024 4.450 4.470 0.008 0.000 0.286 58 S C 0.661 175.078 174.600 -0.304 0.000 1.299 58 S CA -0.438 57.666 58.200 -0.159 0.000 1.067 58 S CB 0.694 63.831 63.200 -0.104 0.000 0.864 58 S HN 0.602 nan 8.310 nan 0.000 0.494 59 K N -1.066 119.067 120.400 -0.445 0.000 3.209 59 K HA -0.186 4.138 4.320 0.008 0.000 0.289 59 K C 0.057 175.825 176.600 -1.388 0.000 1.191 59 K CA 0.888 56.525 56.287 -1.083 0.000 0.851 59 K CB -2.596 29.424 32.500 -0.801 0.000 1.242 59 K HN 0.821 nan 8.250 nan 0.000 0.480 60 c N 2.090 120.189 118.600 -0.834 0.000 2.281 60 c HA 0.655 5.229 4.570 0.008 0.000 0.336 60 c C -0.211 173.651 174.090 -0.381 0.000 1.217 60 c CA -0.566 55.447 56.329 -0.528 0.000 1.730 60 c CB -0.586 41.749 42.510 -0.292 0.000 2.338 60 c HN 0.622 nan 8.230 nan 0.000 0.521 61 W N 7.797 129.058 121.300 -0.064 0.000 2.433 61 W HA 0.318 4.982 4.660 0.006 0.000 0.288 61 W C -1.937 174.464 176.519 -0.196 0.000 0.986 61 W CA -2.278 55.017 57.345 -0.084 0.000 1.680 61 W CB 0.229 29.744 29.460 0.092 0.000 1.615 61 W HN 0.571 nan 8.180 nan 0.000 0.416 62 P HA -0.249 nan 4.420 nan 0.000 0.217 62 P C 1.552 178.593 177.300 -0.432 0.000 1.158 62 P CA 2.064 64.761 63.100 -0.673 0.000 0.887 62 P CB 0.082 30.730 31.700 -1.755 0.000 0.792 63 F N -3.162 116.659 119.950 -0.215 0.000 2.502 63 F HA -0.024 4.506 4.527 0.006 0.000 0.298 63 F C 1.764 177.623 175.800 0.098 0.000 1.111 63 F CA 0.898 58.864 58.000 -0.056 0.000 1.445 63 F CB -0.709 38.227 39.000 -0.107 0.000 1.081 63 F HN -0.118 nan 8.300 nan 0.000 0.558 64 F N -0.292 119.801 119.950 0.239 0.000 2.731 64 F HA 0.196 4.729 4.527 0.010 0.000 0.298 64 F C 1.060 176.950 175.800 0.150 0.000 1.106 64 F CA -0.302 57.818 58.000 0.201 0.000 1.329 64 F CB -0.573 38.564 39.000 0.228 0.000 1.100 64 F HN -0.337 nan 8.300 nan 0.000 0.592 65 K N 1.155 121.723 120.400 0.281 0.000 2.285 65 K HA 0.224 4.548 4.320 0.008 0.000 0.286 65 K C -0.194 176.464 176.600 0.097 0.000 1.072 65 K CA 0.168 56.556 56.287 0.169 0.000 0.913 65 K CB 0.368 32.924 32.500 0.094 0.000 1.067 65 K HN -0.099 nan 8.250 nan 0.000 0.479 66 T N 5.317 119.910 114.554 0.064 0.000 2.884 66 T HA 0.253 4.607 4.350 0.008 0.000 0.298 66 T C -0.616 174.109 174.700 0.043 0.000 0.998 66 T CA 0.090 62.175 62.100 -0.024 0.000 1.124 66 T CB -0.047 68.824 68.868 0.004 0.000 0.931 66 T HN 0.531 nan 8.240 nan 0.000 0.531 67 Y N -0.322 120.032 120.300 0.091 0.000 2.665 67 Y HA 0.794 5.349 4.550 0.008 0.000 0.336 67 Y C -0.242 175.750 175.900 0.153 0.000 1.085 67 Y CA -1.822 56.330 58.100 0.087 0.000 1.096 67 Y CB 1.062 39.553 38.460 0.053 0.000 1.301 67 Y HN 0.458 nan 8.280 nan 0.000 0.493 68 S N 1.400 117.360 115.700 0.433 0.000 2.449 68 S HA 0.742 5.217 4.470 0.008 0.000 0.310 68 S C -1.521 173.329 174.600 0.418 0.000 1.096 68 S CA -0.350 58.039 58.200 0.316 0.000 1.095 68 S CB -0.147 63.145 63.200 0.154 0.000 1.007 68 S HN 0.883 nan 8.310 nan 0.000 0.474 69 Y N 1.853 122.264 120.300 0.185 0.000 2.725 69 Y HA 0.702 5.258 4.550 0.009 0.000 0.333 69 Y C -1.405 174.551 175.900 0.093 0.000 1.242 69 Y CA -1.247 56.936 58.100 0.139 0.000 1.059 69 Y CB 0.868 39.452 38.460 0.207 0.000 1.306 69 Y HN 0.601 nan 8.280 nan 0.000 0.454 70 K N 1.405 121.721 120.400 -0.139 0.000 2.371 70 K HA 0.671 4.996 4.320 0.008 0.000 0.251 70 K C -1.966 174.623 176.600 -0.019 0.000 0.934 70 K CA -0.759 55.392 56.287 -0.227 0.000 0.798 70 K CB 2.036 34.489 32.500 -0.080 0.000 1.204 70 K HN 1.010 nan 8.250 nan 0.000 0.427 71 c N 3.216 121.787 118.600 -0.049 0.000 2.264 71 c HA 0.632 5.206 4.570 0.008 0.000 0.324 71 c C -0.915 173.187 174.090 0.019 0.000 1.267 71 c CA -0.128 56.245 56.329 0.073 0.000 1.618 71 c CB -0.458 42.130 42.510 0.131 0.000 2.278 71 c HN 0.715 nan 8.230 nan 0.000 0.499 72 S N 4.907 120.624 115.700 0.027 0.000 2.659 72 S HA 0.424 4.899 4.470 0.008 0.000 0.312 72 S C -0.435 174.178 174.600 0.020 0.000 1.114 72 S CA -0.378 57.830 58.200 0.014 0.000 1.063 72 S CB 1.371 64.575 63.200 0.007 0.000 0.996 72 S HN 0.898 nan 8.310 nan 0.000 0.478 73 Q N 1.508 121.319 119.800 0.018 0.000 2.435 73 Q HA -0.242 4.103 4.340 0.008 0.000 0.312 73 Q C 1.005 177.019 176.000 0.024 0.000 1.333 73 Q CA 0.829 56.644 55.803 0.019 0.000 0.883 73 Q CB -1.923 26.824 28.738 0.014 0.000 1.170 73 Q HN 1.412 nan 8.270 nan 0.000 0.443 74 G N -1.877 106.941 108.800 0.031 0.000 2.184 74 G HA2 -0.330 3.635 3.960 0.008 0.000 0.264 74 G HA3 -0.330 3.635 3.960 0.008 0.000 0.264 74 G C 0.149 175.071 174.900 0.037 0.000 0.975 74 G CA 0.385 45.506 45.100 0.035 0.000 0.642 74 G HN 0.394 nan 8.290 nan 0.000 0.536 75 T N 1.137 115.714 114.554 0.038 0.000 2.794 75 T HA 0.637 4.991 4.350 0.008 0.000 0.280 75 T C 0.278 175.014 174.700 0.061 0.000 0.987 75 T CA -0.396 61.727 62.100 0.038 0.000 0.993 75 T CB 1.623 70.507 68.868 0.028 0.000 0.939 75 T HN 0.320 nan 8.240 nan 0.000 0.449 76 L N 3.211 124.475 121.223 0.068 0.000 2.289 76 L HA 0.565 4.910 4.340 0.008 0.000 0.285 76 L C 0.259 177.184 176.870 0.092 0.000 1.049 76 L CA -0.579 54.331 54.840 0.116 0.000 0.804 76 L CB 1.381 43.499 42.059 0.098 0.000 1.195 76 L HN 0.593 nan 8.230 nan 0.000 0.428 77 T N 1.101 115.731 114.554 0.127 0.000 2.881 77 T HA 0.303 4.658 4.350 0.008 0.000 0.290 77 T C -0.571 174.206 174.700 0.128 0.000 1.000 77 T CA -0.421 61.730 62.100 0.086 0.000 0.978 77 T CB 1.247 70.148 68.868 0.054 0.000 0.997 77 T HN 0.474 nan 8.240 nan 0.000 0.443 78 c N 4.122 122.764 118.600 0.070 0.000 2.435 78 c HA 0.390 4.964 4.570 0.008 0.000 0.375 78 c C 0.976 175.100 174.090 0.056 0.000 1.281 78 c CA -0.904 55.464 56.329 0.064 0.000 1.963 78 c CB -0.489 41.994 42.510 -0.045 0.000 2.490 78 c HN 0.762 nan 8.230 nan 0.000 0.557 79 K N 1.866 122.317 120.400 0.084 0.000 2.126 79 K HA 0.287 4.611 4.320 0.008 0.000 0.257 79 K C 1.306 177.927 176.600 0.035 0.000 1.007 79 K CA -0.060 56.260 56.287 0.055 0.000 0.928 79 K CB 0.795 33.331 32.500 0.061 0.000 1.013 79 K HN 0.895 nan 8.250 nan 0.000 0.473 80 G N 0.895 109.708 108.800 0.021 0.000 2.484 80 G HA2 -0.148 3.816 3.960 0.008 0.000 0.218 80 G HA3 -0.148 3.816 3.960 0.008 0.000 0.218 80 G C 1.116 176.023 174.900 0.012 0.000 1.130 80 G CA 0.543 45.650 45.100 0.011 0.000 0.784 80 G HN 0.730 nan 8.290 nan 0.000 0.543 81 G N 0.166 108.978 108.800 0.021 0.000 3.026 81 G HA2 0.014 3.978 3.960 0.008 0.000 0.208 81 G HA3 0.014 3.978 3.960 0.008 0.000 0.208 81 G C 0.499 175.415 174.900 0.026 0.000 1.169 81 G CA -0.523 44.589 45.100 0.019 0.000 0.788 81 G HN 0.211 nan 8.290 nan 0.000 0.533 82 N N 1.786 120.505 118.700 0.032 0.000 2.492 82 N HA 0.013 4.758 4.740 0.008 0.000 0.262 82 N C 0.634 176.150 175.510 0.012 0.000 1.202 82 N CA -0.019 53.054 53.050 0.038 0.000 0.926 82 N CB 0.696 39.206 38.487 0.038 0.000 1.078 82 N HN 0.631 nan 8.380 nan 0.000 0.454 83 N N 0.217 118.923 118.700 0.009 0.000 2.263 83 N HA 0.107 4.851 4.740 0.008 0.000 0.239 83 N C 0.957 176.451 175.510 -0.027 0.000 1.317 83 N CA -0.492 52.551 53.050 -0.012 0.000 0.909 83 N CB 0.654 39.130 38.487 -0.018 0.000 1.171 83 N HN 0.376 nan 8.380 nan 0.000 0.492 84 A N 0.159 122.954 122.820 -0.042 0.000 1.883 84 A HA -0.207 4.117 4.320 0.008 0.000 0.217 84 A C 2.594 180.136 177.584 -0.069 0.000 1.186 84 A CA 1.607 53.612 52.037 -0.054 0.000 0.624 84 A CB -1.399 17.566 19.000 -0.059 0.000 0.822 84 A HN 0.868 nan 8.150 nan 0.000 0.444 85 c N -0.751 117.801 118.600 -0.079 0.000 2.436 85 c HA 0.071 4.645 4.570 0.008 0.000 0.277 85 c C 3.175 177.223 174.090 -0.070 0.000 1.241 85 c CA 1.412 57.682 56.329 -0.099 0.000 1.721 85 c CB -1.399 41.035 42.510 -0.126 0.000 2.043 85 c HN 0.708 nan 8.230 nan 0.000 0.472 86 A N 0.659 123.467 122.820 -0.020 0.000 1.892 86 A HA -0.018 4.306 4.320 0.008 0.000 0.218 86 A C 2.518 180.081 177.584 -0.035 0.000 1.188 86 A CA 2.796 54.862 52.037 0.048 0.000 0.631 86 A CB -1.352 17.708 19.000 0.100 0.000 0.822 86 A HN 0.979 nan 8.150 nan 0.000 0.447 87 A N -0.169 122.620 122.820 -0.053 0.000 1.883 87 A HA -0.103 4.221 4.320 0.008 0.000 0.217 87 A C 2.466 179.972 177.584 -0.130 0.000 1.186 87 A CA 2.353 54.338 52.037 -0.087 0.000 0.624 87 A CB -1.000 17.965 19.000 -0.058 0.000 0.822 87 A HN 0.630 nan 8.150 nan 0.000 0.444 88 S N -0.138 115.493 115.700 -0.115 0.000 2.356 88 S HA -0.128 4.347 4.470 0.008 0.000 0.223 88 S C 1.818 176.325 174.600 -0.154 0.000 1.032 88 S CA 1.428 59.555 58.200 -0.121 0.000 1.005 88 S CB -0.817 62.317 63.200 -0.109 0.000 0.867 88 S HN 0.298 nan 8.310 nan 0.000 0.449 89 V N 1.195 121.001 119.914 -0.179 0.000 2.358 89 V HA -0.200 3.924 4.120 0.008 0.000 0.246 89 V C 2.684 178.587 176.094 -0.319 0.000 1.047 89 V CA 1.551 63.728 62.300 -0.205 0.000 1.035 89 V CB -0.918 30.807 31.823 -0.164 0.000 0.658 89 V HN 0.745 nan 8.190 nan 0.000 0.452 90 c N 0.458 118.696 118.600 -0.604 0.000 2.413 90 c HA -0.218 4.357 4.570 0.008 0.000 0.276 90 c C 2.626 176.429 174.090 -0.478 0.000 1.236 90 c CA 1.868 57.580 56.329 -1.028 0.000 1.735 90 c CB -1.003 40.965 42.510 -0.903 0.000 2.031 90 c HN 0.721 nan 8.230 nan 0.000 0.474 91 D N -0.757 119.474 120.400 -0.283 0.000 2.144 91 D HA -0.109 4.535 4.640 0.008 0.000 0.200 91 D C 2.188 178.405 176.300 -0.138 0.000 0.978 91 D CA 1.577 55.474 54.000 -0.172 0.000 0.833 91 D CB -0.243 40.483 40.800 -0.122 0.000 0.961 91 D HN 0.594 nan 8.370 nan 0.000 0.470 92 c N 0.474 119.000 118.600 -0.123 0.000 2.413 92 c HA -0.119 4.455 4.570 0.008 0.000 0.276 92 c C 2.226 176.286 174.090 -0.051 0.000 1.236 92 c CA 0.759 57.043 56.329 -0.075 0.000 1.735 92 c CB -0.889 41.593 42.510 -0.048 0.000 2.031 92 c HN 0.424 nan 8.230 nan 0.000 0.474 93 D N 0.046 120.386 120.400 -0.099 0.000 2.104 93 D HA -0.135 4.509 4.640 0.008 0.000 0.194 93 D C 2.292 178.529 176.300 -0.105 0.000 0.994 93 D CA 1.048 54.961 54.000 -0.145 0.000 0.830 93 D CB -0.527 40.249 40.800 -0.040 0.000 0.959 93 D HN 0.488 nan 8.370 nan 0.000 0.452 94 R N 0.363 120.781 120.500 -0.137 0.000 2.073 94 R HA -0.079 4.266 4.340 0.008 0.000 0.234 94 R C 2.415 178.649 176.300 -0.110 0.000 1.134 94 R CA 0.909 56.942 56.100 -0.111 0.000 0.952 94 R CB -0.377 29.860 30.300 -0.105 0.000 0.850 94 R HN 0.176 nan 8.270 nan 0.000 0.433 95 L N 0.295 121.456 121.223 -0.105 0.000 2.083 95 L HA -0.134 4.211 4.340 0.008 0.000 0.209 95 L C 2.748 179.536 176.870 -0.137 0.000 1.083 95 L CA 1.298 56.083 54.840 -0.092 0.000 0.752 95 L CB -0.537 41.481 42.059 -0.068 0.000 0.899 95 L HN 0.348 nan 8.230 nan 0.000 0.433 96 A N 0.052 122.744 122.820 -0.213 0.000 1.873 96 A HA -0.152 4.172 4.320 0.008 0.000 0.215 96 A C 2.556 179.716 177.584 -0.706 0.000 1.186 96 A CA 1.649 53.418 52.037 -0.447 0.000 0.616 96 A CB -0.741 17.852 19.000 -0.678 0.000 0.823 96 A HN 0.384 nan 8.150 nan 0.000 0.442 97 A N -0.100 122.422 122.820 -0.497 0.000 1.908 97 A HA -0.122 4.202 4.320 0.008 0.000 0.218 97 A C 2.119 179.568 177.584 -0.225 0.000 1.181 97 A CA 1.657 53.438 52.037 -0.427 0.000 0.627 97 A CB -0.625 18.250 19.000 -0.210 0.000 0.818 97 A HN 0.511 nan 8.150 nan 0.000 0.445 98 I N -1.272 119.211 120.570 -0.145 0.000 2.202 98 I HA -0.271 3.903 4.170 0.008 0.000 0.242 98 I C 2.666 178.772 176.117 -0.019 0.000 1.091 98 I CA 1.116 62.381 61.300 -0.059 0.000 1.368 98 I CB -0.465 37.510 38.000 -0.042 0.000 1.058 98 I HN 0.525 nan 8.210 nan 0.000 0.410 99 c N 0.875 119.459 118.600 -0.026 0.000 2.413 99 c HA -0.236 4.339 4.570 0.008 0.000 0.276 99 c C 2.842 177.047 174.090 0.191 0.000 1.236 99 c CA 0.865 57.235 56.329 0.069 0.000 1.735 99 c CB -1.059 41.498 42.510 0.078 0.000 2.031 99 c HN 0.434 nan 8.230 nan 0.000 0.474 100 F N 1.751 121.641 119.950 -0.099 0.000 2.126 100 F HA -0.051 4.477 4.527 0.001 0.000 0.299 100 F C 2.615 178.392 175.800 -0.037 0.000 1.096 100 F CA 1.216 59.133 58.000 -0.138 0.000 1.255 100 F CB -1.660 37.057 39.000 -0.471 0.000 0.997 100 F HN 0.313 nan 8.300 nan 0.000 0.479 101 A N 0.043 122.950 122.820 0.145 0.000 1.940 101 A HA -0.070 4.254 4.320 0.008 0.000 0.219 101 A C 2.590 180.234 177.584 0.100 0.000 1.176 101 A CA 1.868 53.968 52.037 0.106 0.000 0.631 101 A CB -1.428 17.605 19.000 0.056 0.000 0.814 101 A HN 0.401 nan 8.150 nan 0.000 0.446 102 G N -0.999 107.856 108.800 0.091 0.000 2.494 102 G HA2 0.359 4.324 3.960 0.008 0.000 0.216 102 G HA3 0.359 4.324 3.960 0.008 0.000 0.216 102 G C 0.721 175.669 174.900 0.080 0.000 1.140 102 G CA 0.654 45.798 45.100 0.073 0.000 0.801 102 G HN 0.819 nan 8.290 nan 0.000 0.536 103 A N 1.612 124.492 122.820 0.099 0.000 2.366 103 A HA 0.606 4.931 4.320 0.008 0.000 0.272 103 A C -2.036 175.602 177.584 0.090 0.000 1.135 103 A CA -1.154 50.933 52.037 0.083 0.000 0.804 103 A CB 0.422 19.468 19.000 0.076 0.000 1.064 103 A HN 0.185 nan 8.150 nan 0.000 0.499 104 P HA 0.102 nan 4.420 nan 0.000 0.276 104 P C -1.171 176.185 177.300 0.093 0.000 1.230 104 P CA 0.113 63.266 63.100 0.089 0.000 0.776 104 P CB 0.382 32.123 31.700 0.068 0.000 0.888 105 Y N 3.230 123.523 120.300 -0.012 0.000 2.404 105 Y HA 0.230 4.786 4.550 0.011 0.000 0.344 105 Y C 0.405 176.341 175.900 0.060 0.000 0.995 105 Y CA -0.292 57.781 58.100 -0.045 0.000 1.201 105 Y CB 0.453 38.819 38.460 -0.157 0.000 1.151 105 Y HN 0.285 nan 8.280 nan 0.000 0.517 106 N N 5.072 123.732 118.700 -0.067 0.000 2.457 106 N HA 0.078 4.823 4.740 0.008 0.000 0.250 106 N C 0.190 175.668 175.510 -0.054 0.000 0.982 106 N CA -0.231 52.816 53.050 -0.006 0.000 0.941 106 N CB 0.802 39.277 38.487 -0.020 0.000 1.120 106 N HN 0.742 nan 8.380 nan 0.000 0.505 107 D N 2.071 122.528 120.400 0.094 0.000 2.182 107 D HA -0.143 4.502 4.640 0.008 0.000 0.201 107 D C 0.786 177.106 176.300 0.032 0.000 0.986 107 D CA 1.014 55.094 54.000 0.135 0.000 0.847 107 D CB 0.223 41.092 40.800 0.115 0.000 0.942 107 D HN 0.564 nan 8.370 nan 0.000 0.467 108 N N 0.880 119.560 118.700 -0.033 0.000 2.520 108 N HA -0.076 4.669 4.740 0.008 0.000 0.185 108 N C 0.803 176.212 175.510 -0.169 0.000 1.068 108 N CA 0.440 53.448 53.050 -0.070 0.000 0.911 108 N CB -0.051 38.399 38.487 -0.061 0.000 0.961 108 N HN 0.209 nan 8.380 nan 0.000 0.446 109 N N -0.210 118.291 118.700 -0.331 0.000 2.236 109 N HA -0.045 4.699 4.740 0.008 0.000 0.196 109 N C -0.344 174.698 175.510 -0.779 0.000 1.114 109 N CA -0.144 52.514 53.050 -0.653 0.000 0.859 109 N CB 0.073 37.970 38.487 -0.984 0.000 0.982 109 N HN 0.265 nan 8.380 nan 0.000 0.493 110 Y N 2.500 122.513 120.300 -0.478 0.000 2.335 110 Y HA 0.125 4.678 4.550 0.005 0.000 0.331 110 Y C 0.972 176.790 175.900 -0.135 0.000 1.094 110 Y CA -0.503 57.482 58.100 -0.192 0.000 1.253 110 Y CB 0.102 38.597 38.460 0.059 0.000 1.203 110 Y HN 0.216 nan 8.280 nan 0.000 0.508 111 N N 4.597 122.869 118.700 -0.714 0.000 2.727 111 N HA -0.250 4.494 4.740 0.008 0.000 0.251 111 N C -1.028 174.288 175.510 -0.323 0.000 1.040 111 N CA 0.487 53.159 53.050 -0.630 0.000 0.712 111 N CB -0.880 37.088 38.487 -0.866 0.000 0.912 111 N HN 0.655 nan 8.380 nan 0.000 0.545 112 I N -1.883 118.528 120.570 -0.265 0.000 2.834 112 I HA 0.361 4.536 4.170 0.008 0.000 0.305 112 I C 0.610 176.637 176.117 -0.150 0.000 1.008 112 I CA -0.591 60.595 61.300 -0.190 0.000 1.273 112 I CB 0.488 38.371 38.000 -0.195 0.000 1.432 112 I HN -0.035 nan 8.210 nan 0.000 0.557 113 D N 3.190 123.520 120.400 -0.116 0.000 2.338 113 D HA 0.103 4.747 4.640 0.008 0.000 0.255 113 D C 0.858 177.103 176.300 -0.091 0.000 1.237 113 D CA -0.167 53.777 54.000 -0.093 0.000 0.883 113 D CB 0.915 41.671 40.800 -0.073 0.000 1.087 113 D HN 0.483 nan 8.370 nan 0.000 0.485 114 L N 4.171 125.340 121.223 -0.090 0.000 2.141 114 L HA -0.115 4.229 4.340 0.008 0.000 0.209 114 L C 2.131 178.957 176.870 -0.073 0.000 1.094 114 L CA 1.248 56.034 54.840 -0.090 0.000 0.763 114 L CB -0.739 41.266 42.059 -0.090 0.000 0.908 114 L HN 0.461 nan 8.230 nan 0.000 0.437 115 K N -0.079 120.284 120.400 -0.060 0.000 2.147 115 K HA -0.086 4.239 4.320 0.008 0.000 0.205 115 K C 2.125 178.698 176.600 -0.045 0.000 1.049 115 K CA 1.292 57.550 56.287 -0.048 0.000 0.936 115 K CB -0.006 32.470 32.500 -0.040 0.000 0.722 115 K HN 0.265 nan 8.250 nan 0.000 0.446 116 A N 1.002 123.792 122.820 -0.051 0.000 1.970 116 A HA -0.044 4.281 4.320 0.008 0.000 0.216 116 A C 1.914 179.470 177.584 -0.047 0.000 1.170 116 A CA 0.957 52.966 52.037 -0.046 0.000 0.645 116 A CB 0.073 19.042 19.000 -0.051 0.000 0.816 116 A HN 0.073 nan 8.150 nan 0.000 0.447 117 R N -1.844 118.622 120.500 -0.058 0.000 2.287 117 R HA 0.155 4.500 4.340 0.008 0.000 0.197 117 R C 0.694 176.964 176.300 -0.049 0.000 0.900 117 R CA 0.868 56.934 56.100 -0.057 0.000 1.052 117 R CB -0.326 29.927 30.300 -0.078 0.000 1.117 117 R HN 0.488 nan 8.270 nan 0.000 0.568 118 c N 1.733 120.297 118.600 -0.061 0.000 2.994 118 c HA 0.342 4.917 4.570 0.008 0.000 0.284 118 c C 0.587 174.644 174.090 -0.056 0.000 1.404 118 c CA -0.618 55.668 56.329 -0.071 0.000 1.775 118 c CB -0.286 42.150 42.510 -0.123 0.000 2.458 118 c HN 0.209 nan 8.230 nan 0.000 0.593 119 Q N 0.000 119.778 119.800 -0.036 0.000 2.315 119 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 119 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 119 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 119 Q HN 0.000 nan 8.270 nan 0.000 0.481