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 3jti_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIQ cTVPSXRSWA DFADYGcYcG KGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYNEAENISG cRPYFKTYSY EcTQGTLTcK GDNNAcAASV cDcDRLAAIc DATA SEQUENCE FAGAPYNDAN YNIDLKARcN 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 0.000 175.449 175.510 -0.102 0.000 1.280 1 N CA 0.000 52.950 53.050 -0.166 0.000 0.885 1 N CB 0.000 38.422 38.487 -0.108 0.000 1.341 2 L N -0.795 120.340 121.223 -0.148 0.000 2.083 2 L HA -0.120 4.177 4.340 -0.071 0.000 0.209 2 L C 1.978 178.798 176.870 -0.084 0.000 1.083 2 L CA 1.598 56.361 54.840 -0.128 0.000 0.752 2 L CB -0.548 41.322 42.059 -0.315 0.000 0.899 2 L HN 0.640 nan 8.230 nan 0.000 0.433 3 Y N 1.217 121.403 120.300 -0.191 0.000 2.128 3 Y HA -0.327 4.179 4.550 -0.073 0.000 0.284 3 Y C 2.679 178.484 175.900 -0.159 0.000 1.154 3 Y CA 1.818 59.799 58.100 -0.199 0.000 1.149 3 Y CB -0.299 38.077 38.460 -0.140 0.000 0.976 3 Y HN 0.205 nan 8.280 nan 0.000 0.505 4 Q N -1.280 118.418 119.800 -0.169 0.000 2.079 4 Q HA -0.177 4.120 4.340 -0.071 0.000 0.200 4 Q C 2.137 178.015 176.000 -0.203 0.000 0.974 4 Q CA 1.592 57.250 55.803 -0.242 0.000 0.840 4 Q CB -0.487 28.014 28.738 -0.395 0.000 0.898 4 Q HN 0.534 nan 8.270 nan 0.000 0.430 5 F N 2.302 122.110 119.950 -0.238 0.000 2.134 5 F HA -0.195 4.293 4.527 -0.066 0.000 0.299 5 F C 2.218 177.860 175.800 -0.263 0.000 1.097 5 F CA 1.502 59.383 58.000 -0.197 0.000 1.264 5 F CB -0.278 38.668 39.000 -0.090 0.000 1.001 5 F HN -0.106 nan 8.300 nan 0.000 0.479 6 K N 0.361 120.514 120.400 -0.411 0.000 2.074 6 K HA -0.246 4.031 4.320 -0.071 0.000 0.209 6 K C 1.890 178.200 176.600 -0.483 0.000 1.048 6 K CA 1.891 57.807 56.287 -0.617 0.000 0.926 6 K CB -0.497 31.463 32.500 -0.900 0.000 0.713 6 K HN 0.348 nan 8.250 nan 0.000 0.444 7 N N 0.424 118.860 118.700 -0.440 0.000 2.244 7 N HA -0.116 4.582 4.740 -0.071 0.000 0.183 7 N C 1.935 177.371 175.510 -0.123 0.000 1.016 7 N CA 1.362 54.253 53.050 -0.265 0.000 0.866 7 N CB -0.095 38.249 38.487 -0.238 0.000 0.980 7 N HN 0.343 nan 8.380 nan 0.000 0.430 8 M N 0.550 120.057 119.600 -0.155 0.000 2.117 8 M HA -0.112 4.325 4.480 -0.071 0.000 0.262 8 M C 2.057 178.241 176.300 -0.192 0.000 1.065 8 M CA 1.317 56.546 55.300 -0.119 0.000 1.114 8 M CB -0.313 32.204 32.600 -0.139 0.000 1.361 8 M HN 0.068 nan 8.290 nan 0.000 0.408 9 I N 0.037 120.406 120.570 -0.335 0.000 2.179 9 I HA -0.316 3.811 4.170 -0.071 0.000 0.242 9 I C 2.461 178.500 176.117 -0.129 0.000 1.088 9 I CA 1.453 62.565 61.300 -0.313 0.000 1.357 9 I CB -0.490 37.270 38.000 -0.399 0.000 1.051 9 I HN 0.365 nan 8.210 nan 0.000 0.409 10 Q N -0.488 119.262 119.800 -0.082 0.000 2.181 10 Q HA -0.272 4.025 4.340 -0.071 0.000 0.205 10 Q C 2.416 178.410 176.000 -0.012 0.000 0.980 10 Q CA 1.813 57.612 55.803 -0.006 0.000 0.862 10 Q CB -0.378 28.355 28.738 -0.007 0.000 0.905 10 Q HN 0.657 nan 8.270 nan 0.000 0.429 11 c N 0.185 118.768 118.600 -0.028 0.000 2.539 11 c HA 0.065 4.592 4.570 -0.071 0.000 0.268 11 c C 2.450 176.531 174.090 -0.015 0.000 1.395 11 c CA 1.152 57.476 56.329 -0.008 0.000 1.757 11 c CB -0.761 41.761 42.510 0.020 0.000 1.851 11 c HN 0.668 nan 8.230 nan 0.000 0.545 12 T N -3.101 111.429 114.554 -0.039 0.000 2.955 12 T HA 0.242 4.549 4.350 -0.071 0.000 0.251 12 T C 0.335 175.023 174.700 -0.020 0.000 1.002 12 T CA 0.343 62.420 62.100 -0.039 0.000 0.970 12 T CB 0.075 68.899 68.868 -0.073 0.000 1.091 12 T HN 0.132 nan 8.240 nan 0.000 0.495 13 V N 3.923 123.829 119.914 -0.014 0.000 2.320 13 V HA 0.346 4.424 4.120 -0.071 0.000 0.257 13 V C -1.683 174.442 176.094 0.053 0.000 0.996 13 V CA -1.529 60.794 62.300 0.039 0.000 0.928 13 V CB 1.099 32.975 31.823 0.089 0.000 1.169 13 V HN 0.200 nan 8.190 nan 0.000 0.475 14 P HA -0.073 nan 4.420 nan 0.000 0.217 14 P C 1.020 178.332 177.300 0.020 0.000 1.151 14 P CA 1.032 64.148 63.100 0.026 0.000 0.828 14 P CB 0.313 32.021 31.700 0.015 0.000 0.788 18 S N 2.520 118.140 115.700 -0.133 0.000 2.562 18 S HA 0.061 4.488 4.470 -0.071 0.000 0.281 18 S C 1.550 176.112 174.600 -0.063 0.000 1.333 18 S CA -0.506 57.607 58.200 -0.145 0.000 1.052 18 S CB 0.296 63.312 63.200 -0.307 0.000 0.884 18 S HN 0.688 nan 8.310 nan 0.000 0.506 19 W N 4.121 125.471 121.300 0.084 0.000 2.421 19 W HA -0.057 4.590 4.660 -0.023 0.000 0.270 19 W C 1.431 178.056 176.519 0.176 0.000 1.233 19 W CA 0.777 58.235 57.345 0.189 0.000 1.226 19 W CB -1.419 28.062 29.460 0.036 0.000 1.121 19 W HN 0.798 nan 8.180 nan 0.000 0.579 20 A N 1.610 123.921 122.820 -0.849 0.000 2.125 20 A HA -0.199 4.079 4.320 -0.071 0.000 0.219 20 A C 1.595 179.069 177.584 -0.182 0.000 1.156 20 A CA 1.916 53.533 52.037 -0.701 0.000 0.671 20 A CB -0.785 17.710 19.000 -0.841 0.000 0.794 20 A HN 0.153 nan 8.150 nan 0.000 0.459 21 D N -0.858 119.371 120.400 -0.285 0.000 2.218 21 D HA -0.080 4.518 4.640 -0.071 0.000 0.204 21 D C 0.817 177.023 176.300 -0.156 0.000 0.976 21 D CA 1.051 54.819 54.000 -0.387 0.000 0.853 21 D CB -0.264 39.997 40.800 -0.898 0.000 0.939 21 D HN 0.582 nan 8.370 nan 0.000 0.481 22 F N -0.222 119.799 119.950 0.118 0.000 2.695 22 F HA 0.352 4.840 4.527 -0.064 0.000 0.303 22 F C 2.055 177.952 175.800 0.163 0.000 1.091 22 F CA -0.238 57.792 58.000 0.050 0.000 1.300 22 F CB 0.034 38.961 39.000 -0.122 0.000 1.071 22 F HN -0.121 nan 8.300 nan 0.000 0.578 23 A N -1.089 121.942 122.820 0.351 0.000 2.072 23 A HA -0.005 4.272 4.320 -0.071 0.000 0.216 23 A C 0.504 178.229 177.584 0.234 0.000 1.156 23 A CA 1.166 53.400 52.037 0.329 0.000 0.701 23 A CB -0.053 19.154 19.000 0.346 0.000 0.816 23 A HN 0.169 nan 8.150 nan 0.000 0.458 24 D N -1.610 118.902 120.400 0.187 0.000 2.714 24 D HA 0.299 4.896 4.640 -0.071 0.000 0.264 24 D C -1.730 174.530 176.300 -0.066 0.000 1.231 24 D CA -0.287 53.705 54.000 -0.013 0.000 0.802 24 D CB -0.079 40.595 40.800 -0.210 0.000 1.319 24 D HN 0.170 nan 8.370 nan 0.000 0.528 25 Y N 1.734 122.002 120.300 -0.054 0.000 2.421 25 Y HA 0.524 5.028 4.550 -0.078 0.000 0.339 25 Y C 0.690 176.558 175.900 -0.052 0.000 0.996 25 Y CA 0.575 58.637 58.100 -0.064 0.000 1.046 25 Y CB 1.527 39.965 38.460 -0.036 0.000 1.226 25 Y HN 0.448 nan 8.280 nan 0.000 0.445 26 G N 2.618 111.206 108.800 -0.354 0.000 2.575 26 G HA2 -0.314 3.603 3.960 -0.071 0.000 0.267 26 G HA3 -0.314 3.603 3.960 -0.071 0.000 0.267 26 G C 0.663 175.520 174.900 -0.072 0.000 1.264 26 G CA -0.029 44.956 45.100 -0.192 0.000 0.935 26 G HN 0.933 nan 8.290 nan 0.000 0.568 27 c N -1.212 117.380 118.600 -0.013 0.000 2.634 27 c HA 0.390 4.918 4.570 -0.071 0.000 0.268 27 c C 2.036 175.925 174.090 -0.334 0.000 1.322 27 c CA 1.396 57.618 56.329 -0.178 0.000 1.737 27 c CB -1.085 41.281 42.510 -0.240 0.000 1.976 27 c HN 0.497 nan 8.230 nan 0.000 0.547 28 Y N -1.551 118.801 120.300 0.087 0.000 2.526 28 Y HA 0.243 4.750 4.550 -0.072 0.000 0.265 28 Y C 1.518 177.516 175.900 0.164 0.000 1.092 28 Y CA -0.260 57.909 58.100 0.115 0.000 1.277 28 Y CB -0.194 38.336 38.460 0.117 0.000 1.228 28 Y HN 0.052 nan 8.280 nan 0.000 0.507 29 c N 2.441 121.228 118.600 0.312 0.000 2.619 29 c HA 0.519 5.046 4.570 -0.071 0.000 0.389 29 c C 1.282 175.529 174.090 0.261 0.000 1.314 29 c CA 0.595 57.106 56.329 0.303 0.000 1.678 29 c CB -1.415 41.265 42.510 0.284 0.000 2.398 29 c HN 0.864 nan 8.230 nan 0.000 0.582 30 G N 3.590 112.569 108.800 0.297 0.000 2.499 30 G HA2 -0.222 3.695 3.960 -0.071 0.000 0.232 30 G HA3 -0.222 3.695 3.960 -0.071 0.000 0.232 30 G C 0.915 175.948 174.900 0.222 0.000 1.251 30 G CA 0.262 45.523 45.100 0.269 0.000 0.917 30 G HN 0.644 nan 8.290 nan 0.000 0.580 31 K N 0.288 120.793 120.400 0.174 0.000 2.066 31 K HA -0.166 4.111 4.320 -0.071 0.000 0.221 31 K C 1.810 178.451 176.600 0.069 0.000 1.056 31 K CA 2.097 58.455 56.287 0.118 0.000 0.950 31 K CB -1.118 31.425 32.500 0.072 0.000 0.726 31 K HN 1.399 nan 8.250 nan 0.000 0.456 32 G N -0.719 108.094 108.800 0.022 0.000 2.321 32 G HA2 0.218 4.135 3.960 -0.071 0.000 0.237 32 G HA3 0.218 4.135 3.960 -0.071 0.000 0.237 32 G C 0.203 175.041 174.900 -0.103 0.000 1.282 32 G CA 0.177 45.227 45.100 -0.084 0.000 0.886 32 G HN 0.453 nan 8.290 nan 0.000 0.528 33 G N 0.076 108.774 108.800 -0.170 0.000 4.849 33 G HA2 0.557 4.474 3.960 -0.071 0.000 0.247 33 G HA3 0.557 4.474 3.960 -0.071 0.000 0.247 33 G C -0.099 174.660 174.900 -0.236 0.000 1.128 33 G CA 0.569 45.584 45.100 -0.141 0.000 0.864 33 G HN 1.391 nan 8.290 nan 0.000 0.567 34 S N -1.058 114.271 115.700 -0.618 0.000 2.587 34 S HA 0.891 5.318 4.470 -0.071 0.000 0.269 34 S C 0.311 174.762 174.600 -0.249 0.000 1.154 34 S CA 0.374 58.421 58.200 -0.255 0.000 0.824 34 S CB 1.718 64.845 63.200 -0.121 0.000 1.118 34 S HN 2.101 nan 8.310 nan 0.000 0.462 35 G N 0.822 109.633 108.800 0.019 0.000 2.584 35 G HA2 -0.016 3.902 3.960 -0.071 0.000 0.229 35 G HA3 -0.016 3.902 3.960 -0.071 0.000 0.229 35 G C -0.330 174.685 174.900 0.192 0.000 1.320 35 G CA -0.271 44.864 45.100 0.059 0.000 0.891 35 G HN 1.642 nan 8.290 nan 0.000 0.573 36 T N 3.964 118.601 114.554 0.139 0.000 2.743 36 T HA 0.564 4.871 4.350 -0.071 0.000 0.293 36 T C -2.119 172.706 174.700 0.209 0.000 0.945 36 T CA -0.363 61.830 62.100 0.154 0.000 1.030 36 T CB 1.458 70.371 68.868 0.076 0.000 0.912 36 T HN 0.571 nan 8.240 nan 0.000 0.483 37 P HA 0.032 nan 4.420 nan 0.000 0.265 37 P C 1.164 178.543 177.300 0.132 0.000 1.193 37 P CA -0.267 62.983 63.100 0.250 0.000 0.765 37 P CB 0.454 32.214 31.700 0.099 0.000 0.823 38 V N -0.790 119.192 119.914 0.113 0.000 3.235 38 V HA 0.089 4.167 4.120 -0.071 0.000 0.259 38 V C 0.395 176.518 176.094 0.049 0.000 1.133 38 V CA 1.350 63.677 62.300 0.045 0.000 1.128 38 V CB -0.989 30.818 31.823 -0.026 0.000 0.757 38 V HN 0.635 nan 8.190 nan 0.000 0.469 39 D N -2.840 117.614 120.400 0.089 0.000 2.865 39 D HA 0.099 4.697 4.640 -0.071 0.000 0.343 39 D C 0.286 176.646 176.300 0.100 0.000 1.372 39 D CA -0.052 54.001 54.000 0.088 0.000 0.862 39 D CB 0.011 40.869 40.800 0.097 0.000 1.425 39 D HN -0.111 nan 8.370 nan 0.000 0.501 40 D N -0.643 119.808 120.400 0.084 0.000 2.117 40 D HA -0.101 4.497 4.640 -0.071 0.000 0.197 40 D C 1.913 178.266 176.300 0.088 0.000 0.987 40 D CA 1.093 55.138 54.000 0.075 0.000 0.829 40 D CB 0.160 40.999 40.800 0.064 0.000 0.961 40 D HN 0.226 nan 8.370 nan 0.000 0.460 41 L N 1.454 122.721 121.223 0.074 0.000 2.046 41 L HA -0.162 4.135 4.340 -0.071 0.000 0.208 41 L C 1.729 178.647 176.870 0.080 0.000 1.077 41 L CA 1.809 56.653 54.840 0.007 0.000 0.747 41 L CB -0.581 41.316 42.059 -0.268 0.000 0.896 41 L HN -0.183 nan 8.230 nan 0.000 0.432 42 D N -0.588 119.934 120.400 0.204 0.000 2.144 42 D HA -0.177 4.420 4.640 -0.071 0.000 0.199 42 D C 2.306 178.704 176.300 0.163 0.000 0.984 42 D CA 1.039 55.193 54.000 0.257 0.000 0.834 42 D CB 0.049 41.020 40.800 0.284 0.000 0.955 42 D HN 0.326 nan 8.370 nan 0.000 0.465 43 R N -0.484 120.072 120.500 0.095 0.000 2.096 43 R HA -0.091 4.206 4.340 -0.071 0.000 0.235 43 R C 2.578 178.910 176.300 0.052 0.000 1.127 43 R CA 1.172 57.283 56.100 0.019 0.000 0.968 43 R CB -0.597 29.715 30.300 0.020 0.000 0.861 43 R HN 0.293 nan 8.270 nan 0.000 0.440 44 c N -0.258 118.424 118.600 0.136 0.000 2.413 44 c HA -0.149 4.379 4.570 -0.071 0.000 0.276 44 c C 2.862 177.117 174.090 0.274 0.000 1.248 44 c CA 0.330 56.791 56.329 0.219 0.000 1.742 44 c CB -0.784 41.977 42.510 0.418 0.000 2.017 44 c HN 0.620 nan 8.230 nan 0.000 0.481 45 c N -0.375 118.409 118.600 0.307 0.000 2.464 45 c HA -0.089 4.439 4.570 -0.071 0.000 0.278 45 c C 2.740 176.965 174.090 0.224 0.000 1.375 45 c CA 0.807 57.348 56.329 0.354 0.000 1.761 45 c CB -1.480 41.250 42.510 0.366 0.000 1.944 45 c HN 0.685 nan 8.230 nan 0.000 0.509 46 Q N 0.597 120.394 119.800 -0.006 0.000 2.083 46 Q HA -0.161 4.136 4.340 -0.071 0.000 0.198 46 Q C 2.038 177.954 176.000 -0.140 0.000 0.969 46 Q CA 1.783 57.374 55.803 -0.354 0.000 0.838 46 Q CB -0.124 28.096 28.738 -0.864 0.000 0.900 46 Q HN 0.578 nan 8.270 nan 0.000 0.436 47 T N 0.273 114.788 114.554 -0.065 0.000 2.746 47 T HA -0.185 4.123 4.350 -0.071 0.000 0.267 47 T C 1.549 176.239 174.700 -0.018 0.000 1.039 47 T CA 1.313 63.391 62.100 -0.037 0.000 1.142 47 T CB -0.422 68.438 68.868 -0.014 0.000 0.866 47 T HN 0.456 nan 8.240 nan 0.000 0.444 48 H N 1.171 120.183 119.070 -0.096 0.000 2.321 48 H HA -0.116 4.398 4.556 -0.070 0.000 0.300 48 H C 1.730 176.898 175.328 -0.267 0.000 1.087 48 H CA 1.719 57.635 56.048 -0.219 0.000 1.319 48 H CB -0.028 29.598 29.762 -0.227 0.000 1.379 48 H HN 0.255 nan 8.280 nan 0.000 0.501 49 D N 0.401 120.714 120.400 -0.145 0.000 2.104 49 D HA -0.142 4.456 4.640 -0.071 0.000 0.194 49 D C 1.941 178.206 176.300 -0.058 0.000 0.994 49 D CA 0.865 54.799 54.000 -0.110 0.000 0.830 49 D CB -0.439 40.438 40.800 0.130 0.000 0.959 49 D HN 0.387 nan 8.370 nan 0.000 0.452 50 N N 0.146 118.824 118.700 -0.037 0.000 2.166 50 N HA -0.117 4.580 4.740 -0.071 0.000 0.186 50 N C 1.887 177.386 175.510 -0.019 0.000 1.019 50 N CA 0.389 53.430 53.050 -0.015 0.000 0.856 50 N CB -0.827 37.644 38.487 -0.027 0.000 0.993 50 N HN 0.214 nan 8.380 nan 0.000 0.426 51 c N 0.309 118.874 118.600 -0.059 0.000 2.413 51 c HA -0.154 4.374 4.570 -0.071 0.000 0.276 51 c C 2.350 176.474 174.090 0.057 0.000 1.236 51 c CA 0.547 56.857 56.329 -0.032 0.000 1.735 51 c CB -1.342 41.120 42.510 -0.080 0.000 2.031 51 c HN 0.387 nan 8.230 nan 0.000 0.474 52 Y N 1.631 121.804 120.300 -0.211 0.000 2.224 52 Y HA -0.102 4.405 4.550 -0.071 0.000 0.289 52 Y C 2.470 178.318 175.900 -0.087 0.000 1.146 52 Y CA 1.635 59.637 58.100 -0.164 0.000 1.182 52 Y CB -1.088 37.260 38.460 -0.187 0.000 0.983 52 Y HN 0.436 nan 8.280 nan 0.000 0.524 53 N N 0.081 118.843 118.700 0.103 0.000 2.166 53 N HA -0.138 4.559 4.740 -0.071 0.000 0.186 53 N C 1.721 177.247 175.510 0.026 0.000 1.019 53 N CA 1.136 54.217 53.050 0.052 0.000 0.856 53 N CB -0.182 38.330 38.487 0.042 0.000 0.993 53 N HN 0.375 nan 8.380 nan 0.000 0.426 54 E N 0.719 120.932 120.200 0.023 0.000 2.072 54 E HA -0.003 4.305 4.350 -0.071 0.000 0.190 54 E C 1.847 178.447 176.600 0.000 0.000 0.982 54 E CA 0.673 57.078 56.400 0.008 0.000 0.803 54 E CB -0.233 29.470 29.700 0.003 0.000 0.755 54 E HN 0.310 nan 8.360 nan 0.000 0.453 55 A N 1.307 124.126 122.820 -0.001 0.000 1.972 55 A HA -0.191 4.087 4.320 -0.071 0.000 0.219 55 A C 1.924 179.489 177.584 -0.033 0.000 1.169 55 A CA 1.338 53.360 52.037 -0.026 0.000 0.635 55 A CB -0.448 18.518 19.000 -0.056 0.000 0.810 55 A HN 0.173 nan 8.150 nan 0.000 0.446 56 E N 0.085 120.268 120.200 -0.029 0.000 2.401 56 E HA -0.136 4.171 4.350 -0.071 0.000 0.199 56 E C 1.057 177.649 176.600 -0.013 0.000 1.023 56 E CA 0.689 57.074 56.400 -0.025 0.000 0.859 56 E CB -0.092 29.597 29.700 -0.017 0.000 0.780 56 E HN 0.533 nan 8.360 nan 0.000 0.523 57 N N 0.134 118.829 118.700 -0.009 0.000 2.494 57 N HA -0.001 4.696 4.740 -0.071 0.000 0.182 57 N C 0.142 175.648 175.510 -0.007 0.000 1.076 57 N CA 0.516 53.563 53.050 -0.006 0.000 0.908 57 N CB 0.177 38.661 38.487 -0.004 0.000 0.967 57 N HN 0.161 nan 8.380 nan 0.000 0.449 58 I N 0.553 121.117 120.570 -0.010 0.000 2.441 58 I HA -0.005 4.122 4.170 -0.071 0.000 0.287 58 I C 0.809 176.922 176.117 -0.007 0.000 1.049 58 I CA -0.311 60.984 61.300 -0.008 0.000 1.381 58 I CB 0.854 38.849 38.000 -0.009 0.000 1.409 58 I HN -0.098 nan 8.210 nan 0.000 0.523 59 S N 4.979 120.676 115.700 -0.005 0.000 2.544 59 S HA 0.240 4.667 4.470 -0.071 0.000 0.290 59 S C 1.150 175.747 174.600 -0.004 0.000 1.276 59 S CA 0.542 58.739 58.200 -0.005 0.000 1.075 59 S CB -0.101 63.097 63.200 -0.004 0.000 0.849 59 S HN 1.092 nan 8.310 nan 0.000 0.494 60 G N 3.181 111.977 108.800 -0.006 0.000 2.162 60 G HA2 -0.259 3.658 3.960 -0.071 0.000 0.260 60 G HA3 -0.259 3.658 3.960 -0.071 0.000 0.260 60 G C 0.347 175.248 174.900 0.001 0.000 0.976 60 G CA 0.113 45.211 45.100 -0.004 0.000 0.655 60 G HN 1.038 nan 8.290 nan 0.000 0.533 61 c N 1.757 120.356 118.600 -0.001 0.000 2.246 61 c HA 0.753 5.280 4.570 -0.071 0.000 0.329 61 c C 0.823 174.910 174.090 -0.006 0.000 1.221 61 c CA -0.821 55.506 56.329 -0.004 0.000 1.697 61 c CB -0.623 41.878 42.510 -0.015 0.000 2.312 61 c HN 0.397 nan 8.230 nan 0.000 0.509 62 R N 5.935 126.449 120.500 0.023 0.000 2.352 62 R HA 0.250 4.547 4.340 -0.071 0.000 0.304 62 R C -2.188 174.129 176.300 0.030 0.000 1.104 62 R CA -1.334 54.810 56.100 0.073 0.000 0.991 62 R CB 1.224 31.642 30.300 0.196 0.000 1.140 62 R HN 0.455 nan 8.270 nan 0.000 0.540 63 P HA -0.174 nan 4.420 nan 0.000 0.218 63 P C 0.574 177.695 177.300 -0.298 0.000 1.148 63 P CA 1.119 63.937 63.100 -0.470 0.000 0.822 63 P CB 0.157 31.119 31.700 -1.230 0.000 0.784 64 Y N -2.398 117.670 120.300 -0.387 0.000 2.373 64 Y HA -0.029 4.479 4.550 -0.070 0.000 0.293 64 Y C 1.712 177.242 175.900 -0.616 0.000 1.129 64 Y CA 0.911 58.721 58.100 -0.484 0.000 1.226 64 Y CB -0.693 37.332 38.460 -0.725 0.000 1.000 64 Y HN -0.027 nan 8.280 nan 0.000 0.549 65 F N -1.172 118.837 119.950 0.097 0.000 2.727 65 F HA 0.222 4.707 4.527 -0.069 0.000 0.302 65 F C 0.913 176.707 175.800 -0.009 0.000 1.107 65 F CA -0.448 57.577 58.000 0.041 0.000 1.277 65 F CB 0.046 39.071 39.000 0.041 0.000 1.079 65 F HN -0.404 nan 8.300 nan 0.000 0.594 66 K N 1.475 121.945 120.400 0.116 0.000 2.379 66 K HA 0.181 4.459 4.320 -0.071 0.000 0.284 66 K C -0.304 176.287 176.600 -0.016 0.000 1.044 66 K CA 0.334 56.663 56.287 0.069 0.000 0.974 66 K CB 0.383 32.923 32.500 0.068 0.000 0.962 66 K HN -0.099 nan 8.250 nan 0.000 0.474 67 T N 5.694 120.234 114.554 -0.024 0.000 2.771 67 T HA 0.314 4.621 4.350 -0.071 0.000 0.291 67 T C -0.726 173.950 174.700 -0.040 0.000 0.954 67 T CA -0.258 61.766 62.100 -0.126 0.000 1.045 67 T CB -0.032 68.812 68.868 -0.040 0.000 0.917 67 T HN 0.499 nan 8.240 nan 0.000 0.484 68 Y N 0.415 120.769 120.300 0.090 0.000 2.730 68 Y HA 0.816 5.323 4.550 -0.072 0.000 0.325 68 Y C 0.299 176.299 175.900 0.167 0.000 1.132 68 Y CA -1.888 56.269 58.100 0.095 0.000 1.206 68 Y CB 0.602 39.099 38.460 0.062 0.000 1.390 68 Y HN 0.440 nan 8.280 nan 0.000 0.555 69 S N 0.894 116.867 115.700 0.456 0.000 2.437 69 S HA 0.682 5.109 4.470 -0.071 0.000 0.305 69 S C -1.474 173.380 174.600 0.423 0.000 1.109 69 S CA -0.402 57.996 58.200 0.330 0.000 1.099 69 S CB -0.420 62.879 63.200 0.164 0.000 1.004 69 S HN 0.745 nan 8.310 nan 0.000 0.475 70 Y N 1.479 121.893 120.300 0.189 0.000 2.705 70 Y HA 0.790 5.297 4.550 -0.072 0.000 0.332 70 Y C -1.102 174.846 175.900 0.080 0.000 1.221 70 Y CA -1.243 56.935 58.100 0.129 0.000 1.059 70 Y CB 0.770 39.337 38.460 0.179 0.000 1.298 70 Y HN 0.600 nan 8.280 nan 0.000 0.459 71 E N 0.617 120.750 120.200 -0.110 0.000 2.356 71 E HA 0.650 4.957 4.350 -0.071 0.000 0.275 71 E C -2.182 174.395 176.600 -0.038 0.000 0.904 71 E CA -0.838 55.440 56.400 -0.203 0.000 0.757 71 E CB 2.299 31.946 29.700 -0.090 0.000 1.232 71 E HN 0.908 nan 8.360 nan 0.000 0.442 72 c N 3.270 121.830 118.600 -0.066 0.000 2.455 72 c HA 0.679 5.206 4.570 -0.071 0.000 0.321 72 c C -1.149 172.935 174.090 -0.011 0.000 1.102 72 c CA 0.072 56.414 56.329 0.023 0.000 1.413 72 c CB 0.232 42.795 42.510 0.089 0.000 1.952 72 c HN 0.687 nan 8.230 nan 0.000 0.428 73 T N 3.234 117.784 114.554 -0.006 0.000 3.041 73 T HA 0.323 4.630 4.350 -0.071 0.000 0.321 73 T C -0.629 174.068 174.700 -0.005 0.000 1.184 73 T CA -0.363 61.730 62.100 -0.011 0.000 1.050 73 T CB 1.644 70.500 68.868 -0.020 0.000 1.159 73 T HN 0.668 nan 8.240 nan 0.000 0.469 74 Q N 1.159 120.956 119.800 -0.004 0.000 2.451 74 Q HA -0.246 4.051 4.340 -0.071 0.000 0.305 74 Q C 1.036 177.036 176.000 -0.001 0.000 1.345 74 Q CA 1.066 56.868 55.803 -0.002 0.000 0.854 74 Q CB -1.698 27.038 28.738 -0.004 0.000 1.162 74 Q HN 1.472 nan 8.270 nan 0.000 0.440 75 G N -1.371 107.430 108.800 0.001 0.000 2.162 75 G HA2 -0.319 3.598 3.960 -0.071 0.000 0.260 75 G HA3 -0.319 3.598 3.960 -0.071 0.000 0.260 75 G C 0.091 174.992 174.900 0.002 0.000 0.976 75 G CA 0.562 45.662 45.100 0.001 0.000 0.655 75 G HN 0.362 nan 8.290 nan 0.000 0.533 76 T N 0.402 114.959 114.554 0.005 0.000 2.812 76 T HA 0.594 4.901 4.350 -0.071 0.000 0.282 76 T C -0.760 173.952 174.700 0.019 0.000 0.990 76 T CA -0.447 61.657 62.100 0.007 0.000 0.960 76 T CB 2.030 70.900 68.868 0.004 0.000 0.948 76 T HN 0.525 nan 8.240 nan 0.000 0.438 77 L N 3.854 125.091 121.223 0.024 0.000 2.313 77 L HA 0.716 5.013 4.340 -0.071 0.000 0.283 77 L C -0.501 176.398 176.870 0.049 0.000 1.013 77 L CA 0.130 55.003 54.840 0.056 0.000 0.816 77 L CB 1.466 43.549 42.059 0.039 0.000 1.236 77 L HN 0.620 nan 8.230 nan 0.000 0.419 78 T N 3.788 118.388 114.554 0.077 0.000 2.881 78 T HA 0.375 4.682 4.350 -0.071 0.000 0.290 78 T C -0.790 173.965 174.700 0.091 0.000 1.000 78 T CA -0.337 61.795 62.100 0.054 0.000 0.978 78 T CB 0.948 69.837 68.868 0.034 0.000 0.997 78 T HN 0.614 nan 8.240 nan 0.000 0.443 79 c N 4.002 122.628 118.600 0.043 0.000 2.435 79 c HA 0.407 4.935 4.570 -0.071 0.000 0.375 79 c C 1.032 175.149 174.090 0.045 0.000 1.281 79 c CA -0.847 55.508 56.329 0.044 0.000 1.963 79 c CB -0.551 41.927 42.510 -0.053 0.000 2.490 79 c HN 0.792 nan 8.230 nan 0.000 0.557 80 K N 1.592 122.035 120.400 0.073 0.000 2.102 80 K HA 0.334 4.611 4.320 -0.071 0.000 0.244 80 K C 1.302 177.926 176.600 0.039 0.000 1.021 80 K CA -0.071 56.246 56.287 0.050 0.000 0.913 80 K CB 0.602 33.136 32.500 0.057 0.000 1.062 80 K HN 0.874 nan 8.250 nan 0.000 0.485 81 G N 0.830 109.647 108.800 0.028 0.000 2.813 81 G HA2 -0.139 3.778 3.960 -0.071 0.000 0.209 81 G HA3 -0.139 3.778 3.960 -0.071 0.000 0.209 81 G C 0.538 175.454 174.900 0.026 0.000 1.150 81 G CA 0.152 45.265 45.100 0.022 0.000 0.785 81 G HN 0.725 nan 8.290 nan 0.000 0.535 82 D N 0.340 120.761 120.400 0.035 0.000 2.349 82 D HA -0.021 4.577 4.640 -0.071 0.000 0.224 82 D C 0.206 176.533 176.300 0.046 0.000 1.029 82 D CA -0.309 53.713 54.000 0.036 0.000 0.879 82 D CB -0.263 40.559 40.800 0.036 0.000 0.906 82 D HN 0.001 nan 8.370 nan 0.000 0.528 83 N N 2.194 120.926 118.700 0.053 0.000 2.520 83 N HA 0.025 4.722 4.740 -0.071 0.000 0.273 83 N C 0.525 176.059 175.510 0.041 0.000 1.155 83 N CA -0.255 52.833 53.050 0.062 0.000 0.967 83 N CB 0.832 39.359 38.487 0.067 0.000 1.092 83 N HN 0.319 nan 8.380 nan 0.000 0.457 84 N N 0.645 119.370 118.700 0.042 0.000 2.285 84 N HA 0.121 4.818 4.740 -0.071 0.000 0.262 84 N C 0.898 176.421 175.510 0.021 0.000 1.299 84 N CA -0.228 52.839 53.050 0.028 0.000 0.930 84 N CB -0.002 38.501 38.487 0.026 0.000 1.157 84 N HN 0.398 nan 8.380 nan 0.000 0.532 85 A N -0.512 122.316 122.820 0.013 0.000 1.902 85 A HA -0.153 4.124 4.320 -0.071 0.000 0.217 85 A C 2.574 180.160 177.584 0.003 0.000 1.181 85 A CA 1.731 53.771 52.037 0.005 0.000 0.623 85 A CB -1.382 17.619 19.000 0.002 0.000 0.818 85 A HN 0.823 nan 8.150 nan 0.000 0.443 86 c N -0.690 117.916 118.600 0.009 0.000 2.436 86 c HA 0.052 4.580 4.570 -0.071 0.000 0.277 86 c C 3.179 177.283 174.090 0.022 0.000 1.241 86 c CA 1.422 57.756 56.329 0.008 0.000 1.721 86 c CB -1.343 41.176 42.510 0.014 0.000 2.043 86 c HN 0.684 nan 8.230 nan 0.000 0.472 87 A N 0.343 123.195 122.820 0.053 0.000 1.908 87 A HA 0.078 4.355 4.320 -0.071 0.000 0.218 87 A C 2.473 180.077 177.584 0.034 0.000 1.181 87 A CA 2.388 54.489 52.037 0.108 0.000 0.627 87 A CB -1.179 17.907 19.000 0.142 0.000 0.818 87 A HN 0.900 nan 8.150 nan 0.000 0.445 88 A N -0.737 122.085 122.820 0.004 0.000 1.902 88 A HA -0.051 4.226 4.320 -0.071 0.000 0.217 88 A C 2.460 180.000 177.584 -0.073 0.000 1.181 88 A CA 2.060 54.074 52.037 -0.037 0.000 0.623 88 A CB -0.817 18.173 19.000 -0.018 0.000 0.818 88 A HN 0.449 nan 8.150 nan 0.000 0.443 89 S N -0.542 115.129 115.700 -0.049 0.000 2.355 89 S HA -0.106 4.322 4.470 -0.071 0.000 0.222 89 S C 1.898 176.454 174.600 -0.073 0.000 1.031 89 S CA 1.414 59.583 58.200 -0.052 0.000 0.993 89 S CB -0.389 62.792 63.200 -0.033 0.000 0.859 89 S HN 0.328 nan 8.310 nan 0.000 0.453 90 V N 0.622 120.490 119.914 -0.076 0.000 2.427 90 V HA -0.182 3.896 4.120 -0.071 0.000 0.248 90 V C 2.502 178.458 176.094 -0.231 0.000 1.051 90 V CA 1.452 63.704 62.300 -0.079 0.000 1.048 90 V CB -0.725 31.089 31.823 -0.016 0.000 0.666 90 V HN 0.691 nan 8.190 nan 0.000 0.456 91 c N 0.366 118.671 118.600 -0.492 0.000 2.413 91 c HA -0.201 4.326 4.570 -0.071 0.000 0.276 91 c C 2.512 176.323 174.090 -0.466 0.000 1.248 91 c CA 1.767 57.519 56.329 -0.961 0.000 1.742 91 c CB -1.023 41.026 42.510 -0.768 0.000 2.017 91 c HN 0.664 nan 8.230 nan 0.000 0.481 92 D N -0.715 119.534 120.400 -0.251 0.000 2.144 92 D HA -0.085 4.513 4.640 -0.071 0.000 0.200 92 D C 2.218 178.451 176.300 -0.112 0.000 0.978 92 D CA 1.385 55.295 54.000 -0.149 0.000 0.833 92 D CB -0.180 40.563 40.800 -0.095 0.000 0.961 92 D HN 0.571 nan 8.370 nan 0.000 0.470 93 c N 0.522 119.075 118.600 -0.077 0.000 2.413 93 c HA -0.122 4.406 4.570 -0.071 0.000 0.276 93 c C 2.219 176.311 174.090 0.003 0.000 1.236 93 c CA 0.552 56.875 56.329 -0.010 0.000 1.735 93 c CB -0.784 41.763 42.510 0.062 0.000 2.031 93 c HN 0.391 nan 8.230 nan 0.000 0.474 94 D N 0.072 120.427 120.400 -0.075 0.000 2.097 94 D HA -0.124 4.473 4.640 -0.071 0.000 0.195 94 D C 2.312 178.546 176.300 -0.111 0.000 0.989 94 D CA 1.068 54.958 54.000 -0.184 0.000 0.827 94 D CB -0.517 40.224 40.800 -0.098 0.000 0.966 94 D HN 0.475 nan 8.370 nan 0.000 0.456 95 R N 0.480 120.891 120.500 -0.149 0.000 2.081 95 R HA -0.072 4.225 4.340 -0.071 0.000 0.235 95 R C 2.369 178.592 176.300 -0.129 0.000 1.131 95 R CA 0.848 56.873 56.100 -0.126 0.000 0.960 95 R CB -0.269 29.958 30.300 -0.121 0.000 0.856 95 R HN 0.180 nan 8.270 nan 0.000 0.436 96 L N 0.209 121.361 121.223 -0.119 0.000 2.042 96 L HA -0.147 4.150 4.340 -0.071 0.000 0.210 96 L C 2.761 179.531 176.870 -0.168 0.000 1.076 96 L CA 1.499 56.275 54.840 -0.108 0.000 0.749 96 L CB -0.802 41.214 42.059 -0.072 0.000 0.893 96 L HN 0.322 nan 8.230 nan 0.000 0.432 97 A N 0.232 122.903 122.820 -0.248 0.000 1.898 97 A HA -0.071 4.206 4.320 -0.071 0.000 0.216 97 A C 2.581 179.644 177.584 -0.868 0.000 1.181 97 A CA 1.583 53.305 52.037 -0.524 0.000 0.620 97 A CB -0.656 17.910 19.000 -0.724 0.000 0.819 97 A HN 0.387 nan 8.150 nan 0.000 0.442 98 A N -0.085 122.397 122.820 -0.562 0.000 1.933 98 A HA -0.090 4.188 4.320 -0.071 0.000 0.218 98 A C 2.101 179.494 177.584 -0.317 0.000 1.175 98 A CA 1.561 53.277 52.037 -0.535 0.000 0.628 98 A CB -0.597 18.218 19.000 -0.309 0.000 0.814 98 A HN 0.500 nan 8.150 nan 0.000 0.444 99 I N -1.234 119.211 120.570 -0.209 0.000 2.315 99 I HA -0.266 3.862 4.170 -0.071 0.000 0.248 99 I C 2.640 178.716 176.117 -0.069 0.000 1.117 99 I CA 1.000 62.236 61.300 -0.107 0.000 1.404 99 I CB -0.380 37.574 38.000 -0.078 0.000 1.071 99 I HN 0.522 nan 8.210 nan 0.000 0.419 100 c N 0.780 119.323 118.600 -0.094 0.000 2.432 100 c HA -0.210 4.318 4.570 -0.071 0.000 0.277 100 c C 2.824 177.014 174.090 0.167 0.000 1.249 100 c CA 0.728 57.070 56.329 0.022 0.000 1.725 100 c CB -1.015 41.512 42.510 0.029 0.000 2.028 100 c HN 0.430 nan 8.230 nan 0.000 0.477 101 F N 1.656 121.546 119.950 -0.100 0.000 2.171 101 F HA -0.007 4.479 4.527 -0.069 0.000 0.300 101 F C 2.593 178.358 175.800 -0.059 0.000 1.090 101 F CA 1.105 59.026 58.000 -0.131 0.000 1.293 101 F CB -1.636 37.090 39.000 -0.456 0.000 1.013 101 F HN 0.309 nan 8.300 nan 0.000 0.486 102 A N -0.122 122.766 122.820 0.114 0.000 2.015 102 A HA 0.022 4.299 4.320 -0.071 0.000 0.219 102 A C 2.521 180.153 177.584 0.080 0.000 1.163 102 A CA 1.624 53.706 52.037 0.074 0.000 0.646 102 A CB -1.285 17.728 19.000 0.022 0.000 0.806 102 A HN 0.375 nan 8.150 nan 0.000 0.448 103 G N -1.240 107.607 108.800 0.078 0.000 2.838 103 G HA2 0.413 4.330 3.960 -0.071 0.000 0.210 103 G HA3 0.413 4.330 3.960 -0.071 0.000 0.210 103 G C 0.613 175.561 174.900 0.080 0.000 1.153 103 G CA 0.637 45.777 45.100 0.067 0.000 0.778 103 G HN 0.749 nan 8.290 nan 0.000 0.539 104 A N 0.917 123.802 122.820 0.109 0.000 2.327 104 A HA 0.685 4.962 4.320 -0.071 0.000 0.283 104 A C -2.262 175.382 177.584 0.100 0.000 1.127 104 A CA -1.101 50.995 52.037 0.099 0.000 0.810 104 A CB 0.555 19.617 19.000 0.103 0.000 1.066 104 A HN 0.126 nan 8.150 nan 0.000 0.492 105 P HA 0.242 nan 4.420 nan 0.000 0.275 105 P C -1.261 176.100 177.300 0.101 0.000 1.228 105 P CA 0.164 63.320 63.100 0.093 0.000 0.786 105 P CB 0.262 32.005 31.700 0.073 0.000 0.927 106 Y N 2.505 122.803 120.300 -0.004 0.000 2.331 106 Y HA 0.399 4.909 4.550 -0.066 0.000 0.338 106 Y C -0.156 175.783 175.900 0.065 0.000 0.976 106 Y CA -0.735 57.341 58.100 -0.040 0.000 1.137 106 Y CB 0.898 39.270 38.460 -0.147 0.000 1.172 106 Y HN 0.237 nan 8.280 nan 0.000 0.478 107 N N 5.063 123.761 118.700 -0.003 0.000 2.511 107 N HA 0.138 4.835 4.740 -0.071 0.000 0.249 107 N C 0.152 175.687 175.510 0.042 0.000 0.971 107 N CA -0.323 52.769 53.050 0.069 0.000 0.938 107 N CB 0.835 39.346 38.487 0.039 0.000 1.131 107 N HN 0.751 nan 8.380 nan 0.000 0.505 108 D N 2.655 123.151 120.400 0.159 0.000 2.190 108 D HA -0.167 4.430 4.640 -0.071 0.000 0.200 108 D C 1.271 177.607 176.300 0.060 0.000 0.992 108 D CA 1.205 55.307 54.000 0.169 0.000 0.854 108 D CB 0.113 40.982 40.800 0.115 0.000 0.936 108 D HN 0.703 nan 8.370 nan 0.000 0.462 109 A N 0.309 123.125 122.820 -0.007 0.000 2.119 109 A HA -0.089 4.188 4.320 -0.071 0.000 0.217 109 A C 1.790 179.291 177.584 -0.138 0.000 1.153 109 A CA 0.817 52.827 52.037 -0.046 0.000 0.692 109 A CB -0.473 18.500 19.000 -0.044 0.000 0.799 109 A HN 0.237 nan 8.150 nan 0.000 0.458 110 N N -2.130 116.402 118.700 -0.280 0.000 2.336 110 N HA 0.089 4.787 4.740 -0.071 0.000 0.189 110 N C -0.197 174.865 175.510 -0.747 0.000 1.113 110 N CA -0.320 52.374 53.050 -0.592 0.000 0.858 110 N CB 0.116 38.075 38.487 -0.879 0.000 0.970 110 N HN 0.549 nan 8.380 nan 0.000 0.471 111 Y N 2.557 122.567 120.300 -0.484 0.000 2.511 111 Y HA -0.061 4.453 4.550 -0.059 0.000 0.332 111 Y C 0.889 176.699 175.900 -0.150 0.000 1.177 111 Y CA -0.109 57.865 58.100 -0.210 0.000 1.422 111 Y CB 0.092 38.576 38.460 0.039 0.000 1.271 111 Y HN 0.188 nan 8.280 nan 0.000 0.550 112 N N 4.940 123.198 118.700 -0.738 0.000 2.705 112 N HA -0.251 4.446 4.740 -0.071 0.000 0.255 112 N C -0.700 174.645 175.510 -0.274 0.000 1.008 112 N CA 0.397 53.116 53.050 -0.552 0.000 0.742 112 N CB -0.850 37.272 38.487 -0.609 0.000 0.906 112 N HN 0.724 nan 8.380 nan 0.000 0.541 113 I N -2.481 117.942 120.570 -0.245 0.000 3.021 113 I HA 0.283 4.411 4.170 -0.071 0.000 0.303 113 I C 0.589 176.624 176.117 -0.137 0.000 1.044 113 I CA -0.561 60.634 61.300 -0.175 0.000 1.266 113 I CB 0.620 38.511 38.000 -0.182 0.000 1.447 113 I HN -0.051 nan 8.210 nan 0.000 0.593 114 D N 3.474 123.812 120.400 -0.104 0.000 2.402 114 D HA 0.202 4.799 4.640 -0.071 0.000 0.235 114 D C 0.932 177.185 176.300 -0.080 0.000 1.226 114 D CA -0.026 53.925 54.000 -0.082 0.000 0.918 114 D CB 0.586 41.349 40.800 -0.063 0.000 1.043 114 D HN 0.632 nan 8.370 nan 0.000 0.506 115 L N 3.081 124.253 121.223 -0.085 0.000 2.079 115 L HA -0.186 4.112 4.340 -0.071 0.000 0.210 115 L C 2.297 179.126 176.870 -0.070 0.000 1.081 115 L CA 1.014 55.802 54.840 -0.087 0.000 0.752 115 L CB -0.252 41.756 42.059 -0.086 0.000 0.896 115 L HN 0.305 nan 8.230 nan 0.000 0.433 116 K N 0.156 120.523 120.400 -0.055 0.000 2.097 116 K HA -0.132 4.146 4.320 -0.071 0.000 0.206 116 K C 2.157 178.733 176.600 -0.039 0.000 1.049 116 K CA 1.440 57.702 56.287 -0.043 0.000 0.933 116 K CB -0.187 32.292 32.500 -0.034 0.000 0.717 116 K HN 0.313 nan 8.250 nan 0.000 0.442 117 A N 0.831 123.626 122.820 -0.042 0.000 1.984 117 A HA 0.019 4.296 4.320 -0.071 0.000 0.214 117 A C 1.795 179.356 177.584 -0.038 0.000 1.173 117 A CA 0.659 52.674 52.037 -0.036 0.000 0.673 117 A CB 0.090 19.069 19.000 -0.036 0.000 0.830 117 A HN 0.126 nan 8.150 nan 0.000 0.453 118 R N -2.032 118.438 120.500 -0.049 0.000 2.373 118 R HA 0.168 4.466 4.340 -0.071 0.000 0.221 118 R C -0.095 176.174 176.300 -0.051 0.000 0.893 118 R CA 0.346 56.416 56.100 -0.050 0.000 1.049 118 R CB 0.363 30.625 30.300 -0.063 0.000 1.119 118 R HN 0.434 nan 8.270 nan 0.000 0.535 119 c N 1.713 120.276 118.600 -0.062 0.000 2.557 119 c HA 0.368 4.895 4.570 -0.071 0.000 0.281 119 c C 0.009 174.063 174.090 -0.060 0.000 1.490 119 c CA -1.148 55.134 56.329 -0.078 0.000 1.771 119 c CB -1.368 41.061 42.510 -0.136 0.000 2.887 119 c HN 0.305 nan 8.230 nan 0.000 0.527 120 N N 0.000 118.679 118.700 -0.035 0.000 1.763 120 N HA 0.000 4.697 4.740 -0.071 0.000 0.220 120 N CA 0.000 53.038 53.050 -0.021 0.000 0.885 120 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 120 N HN 0.000 nan 8.380 nan 0.000 0.667