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 1xb3_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TcGMASGLDK DYLcPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKGGEQYMF FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 E N 1.372 121.583 120.200 0.018 0.000 2.014 2 E HA 0.332 4.682 4.350 0.000 0.000 0.275 2 E C -0.274 176.364 176.600 0.063 0.000 0.997 2 E CA -0.417 55.992 56.400 0.015 0.000 0.804 2 E CB 0.801 30.516 29.700 0.025 0.000 1.090 2 E HN 0.581 nan 8.360 nan 0.000 0.401 3 c N 2.419 121.002 118.600 -0.028 0.000 2.778 3 c HA 0.171 4.741 4.570 0.000 0.000 0.294 3 c C 0.621 174.382 174.090 -0.549 0.000 1.331 3 c CA -0.362 55.938 56.329 -0.048 0.000 1.741 3 c CB -1.569 40.903 42.510 -0.062 0.000 2.106 3 c HN 0.625 nan 8.230 nan 0.000 0.603 4 S N -0.820 114.549 115.700 -0.551 0.000 2.618 4 S HA 0.810 5.280 4.470 0.000 0.000 0.277 4 S C -1.341 172.937 174.600 -0.537 0.000 1.138 4 S CA -0.584 57.115 58.200 -0.834 0.000 0.844 4 S CB 1.945 64.845 63.200 -0.500 0.000 1.127 4 S HN 0.118 nan 8.310 nan 0.000 0.474 5 V N 0.824 120.417 119.914 -0.536 0.000 2.888 5 V HA 0.575 4.695 4.120 0.000 0.000 0.309 5 V C -2.043 173.871 176.094 -0.299 0.000 1.114 5 V CA -0.626 61.509 62.300 -0.275 0.000 0.940 5 V CB 2.197 33.946 31.823 -0.123 0.000 1.021 5 V HN 1.046 nan 8.190 nan 0.000 0.426 6 D N 5.800 126.078 120.400 -0.204 0.000 2.233 6 D HA 0.624 5.265 4.640 0.000 0.000 0.240 6 D C -0.503 175.706 176.300 -0.151 0.000 1.074 6 D CA 0.331 54.225 54.000 -0.175 0.000 0.838 6 D CB 1.710 42.440 40.800 -0.116 0.000 1.124 6 D HN 0.485 nan 8.370 nan 0.000 0.475 7 I N 1.482 121.953 120.570 -0.165 0.000 2.608 7 I HA 0.260 4.430 4.170 0.000 0.000 0.295 7 I C -0.155 175.966 176.117 0.006 0.000 1.049 7 I CA -0.831 60.401 61.300 -0.114 0.000 1.063 7 I CB 2.003 39.841 38.000 -0.269 0.000 1.248 7 I HN -0.021 nan 8.210 nan 0.000 0.424 8 Q N 3.125 122.976 119.800 0.085 0.000 2.309 8 Q HA 0.658 4.998 4.340 0.000 0.000 0.264 8 Q C -0.319 175.789 176.000 0.181 0.000 1.008 8 Q CA -0.800 55.072 55.803 0.114 0.000 0.853 8 Q CB 2.758 31.538 28.738 0.070 0.000 1.314 8 Q HN 0.839 nan 8.270 nan 0.000 0.448 9 G N 1.798 110.637 108.800 0.065 0.000 2.478 9 G HA2 0.460 4.420 3.960 0.000 0.000 0.317 9 G HA3 0.460 4.420 3.960 0.000 0.000 0.317 9 G C -0.812 173.884 174.900 -0.341 0.000 1.259 9 G CA -0.437 44.493 45.100 -0.284 0.000 0.933 9 G HN 0.643 nan 8.290 nan 0.000 0.478 10 N N 0.381 118.920 118.700 -0.268 0.000 2.741 10 N HA 0.317 5.057 4.740 0.000 0.000 0.310 10 N C 0.076 175.592 175.510 0.010 0.000 1.295 10 N CA -0.977 52.008 53.050 -0.110 0.000 0.893 10 N CB 0.961 39.431 38.487 -0.029 0.000 1.247 10 N HN 0.133 nan 8.380 nan 0.000 0.596 11 D N -1.095 119.354 120.400 0.081 0.000 2.348 11 D HA -0.039 4.601 4.640 0.000 0.000 0.216 11 D C 0.245 176.546 176.300 0.001 0.000 0.970 11 D CA 1.048 55.097 54.000 0.081 0.000 0.889 11 D CB -0.013 40.834 40.800 0.079 0.000 0.912 11 D HN 0.480 nan 8.370 nan 0.000 0.524 12 Q N -0.420 119.364 119.800 -0.027 0.000 2.204 12 Q HA 0.300 4.640 4.340 0.000 0.000 0.209 12 Q C 0.425 176.358 176.000 -0.112 0.000 0.861 12 Q CA -0.260 55.509 55.803 -0.056 0.000 0.971 12 Q CB 0.104 28.820 28.738 -0.038 0.000 1.095 12 Q HN 0.103 nan 8.270 nan 0.000 0.486 13 M N 0.488 119.992 119.600 -0.160 0.000 2.297 13 M HA -0.316 4.164 4.480 0.000 0.000 0.200 13 M C -1.427 174.689 176.300 -0.305 0.000 0.414 13 M CA 0.675 55.796 55.300 -0.299 0.000 0.449 13 M CB -0.653 31.738 32.600 -0.347 0.000 1.436 13 M HN 0.262 nan 8.290 nan 0.000 0.912 14 Q N 0.027 119.657 119.800 -0.283 0.000 2.340 14 Q HA 0.606 4.946 4.340 0.000 0.000 0.268 14 Q C -0.925 174.948 176.000 -0.213 0.000 1.031 14 Q CA -0.558 55.131 55.803 -0.190 0.000 0.804 14 Q CB 1.701 30.397 28.738 -0.069 0.000 1.286 14 Q HN 0.398 nan 8.270 nan 0.000 0.448 15 F N 1.282 121.199 119.950 -0.055 0.000 2.382 15 F HA 0.129 4.656 4.527 0.000 0.000 0.331 15 F C 1.467 177.295 175.800 0.047 0.000 1.121 15 F CA -0.385 57.630 58.000 0.024 0.000 1.183 15 F CB 0.821 39.943 39.000 0.203 0.000 1.207 15 F HN 0.668 nan 8.300 nan 0.000 0.555 16 N N -0.331 118.527 118.700 0.264 0.000 2.313 16 N HA 0.035 4.775 4.740 0.000 0.000 0.207 16 N C -0.226 175.367 175.510 0.138 0.000 1.141 16 N CA -0.039 53.100 53.050 0.149 0.000 0.830 16 N CB 0.485 39.026 38.487 0.089 0.000 1.008 16 N HN 0.495 nan 8.380 nan 0.000 0.481 17 T N 0.219 114.893 114.554 0.200 0.000 2.889 17 T HA 0.215 4.565 4.350 0.000 0.000 0.315 17 T C -1.115 173.790 174.700 0.342 0.000 1.291 17 T CA -0.807 61.412 62.100 0.197 0.000 1.028 17 T CB 1.358 70.298 68.868 0.120 0.000 1.235 17 T HN 0.357 nan 8.240 nan 0.000 0.491 18 N N 1.432 120.307 118.700 0.291 0.000 2.197 18 N HA 0.508 5.248 4.740 0.000 0.000 0.228 18 N C -0.530 175.157 175.510 0.295 0.000 1.212 18 N CA -0.169 53.052 53.050 0.286 0.000 0.883 18 N CB 1.079 39.654 38.487 0.146 0.000 1.107 18 N HN 0.721 nan 8.380 nan 0.000 0.519 19 A N 0.357 123.388 122.820 0.352 0.000 2.512 19 A HA 0.613 4.933 4.320 0.000 0.000 0.294 19 A C -1.553 176.178 177.584 0.244 0.000 1.054 19 A CA -0.646 51.574 52.037 0.305 0.000 0.756 19 A CB 0.688 19.789 19.000 0.169 0.000 1.293 19 A HN 0.179 nan 8.150 nan 0.000 0.395 20 I N 1.882 122.604 120.570 0.253 0.000 2.404 20 I HA 0.426 4.596 4.170 0.000 0.000 0.293 20 I C -0.027 176.121 176.117 0.051 0.000 0.992 20 I CA -0.347 61.017 61.300 0.108 0.000 1.149 20 I CB 2.401 40.429 38.000 0.048 0.000 1.315 20 I HN 0.585 nan 8.210 nan 0.000 0.446 21 T N 5.692 120.249 114.554 0.004 0.000 2.767 21 T HA 0.402 4.752 4.350 0.000 0.000 0.284 21 T C -0.238 174.347 174.700 -0.192 0.000 0.973 21 T CA -0.405 61.667 62.100 -0.046 0.000 0.996 21 T CB 1.401 70.270 68.868 0.002 0.000 0.927 21 T HN 0.168 nan 8.240 nan 0.000 0.456 22 V N 4.213 123.949 119.914 -0.296 0.000 2.328 22 V HA 0.219 4.339 4.120 0.000 0.000 0.278 22 V C 0.320 176.306 176.094 -0.180 0.000 1.021 22 V CA -1.012 60.998 62.300 -0.483 0.000 0.838 22 V CB 1.306 32.744 31.823 -0.641 0.000 0.999 22 V HN 0.825 nan 8.190 nan 0.000 0.447 23 D N 4.985 125.338 120.400 -0.078 0.000 2.382 23 D HA 0.008 4.648 4.640 0.000 0.000 0.259 23 D C 1.394 177.680 176.300 -0.023 0.000 1.224 23 D CA -0.094 53.894 54.000 -0.021 0.000 0.894 23 D CB 1.162 41.972 40.800 0.017 0.000 1.127 23 D HN 0.724 nan 8.370 nan 0.000 0.487 24 K N 1.485 121.874 120.400 -0.018 0.000 2.360 24 K HA -0.156 4.164 4.320 0.000 0.000 0.201 24 K C 1.453 178.051 176.600 -0.003 0.000 1.046 24 K CA 1.180 57.461 56.287 -0.010 0.000 0.945 24 K CB -0.163 32.337 32.500 0.001 0.000 0.750 24 K HN 0.274 nan 8.250 nan 0.000 0.464 25 S N 0.402 116.101 115.700 -0.001 0.000 2.515 25 S HA -0.012 4.458 4.470 0.000 0.000 0.231 25 S C 0.844 175.443 174.600 -0.002 0.000 0.987 25 S CA -0.111 58.089 58.200 -0.000 0.000 0.936 25 S CB -0.671 62.529 63.200 0.001 0.000 0.766 25 S HN 0.359 nan 8.310 nan 0.000 0.528 26 c N 3.407 122.008 118.600 0.002 0.000 2.648 26 c HA 0.321 4.891 4.570 0.000 0.000 0.419 26 c C 1.850 175.931 174.090 -0.015 0.000 1.352 26 c CA -0.718 55.611 56.329 0.000 0.000 1.816 26 c CB 0.256 42.789 42.510 0.039 0.000 2.598 26 c HN 0.473 nan 8.230 nan 0.000 0.598 27 K N 1.489 121.875 120.400 -0.024 0.000 2.116 27 K HA 0.010 4.330 4.320 0.000 0.000 0.203 27 K C 0.451 177.023 176.600 -0.047 0.000 1.052 27 K CA 1.170 57.442 56.287 -0.026 0.000 0.952 27 K CB 0.070 32.556 32.500 -0.022 0.000 0.729 27 K HN 0.724 nan 8.250 nan 0.000 0.446 28 Q N -1.217 118.535 119.800 -0.079 0.000 2.413 28 Q HA 0.477 4.817 4.340 0.000 0.000 0.276 28 Q C -1.442 174.444 176.000 -0.190 0.000 1.099 28 Q CA -0.545 55.168 55.803 -0.149 0.000 0.814 28 Q CB 2.250 30.908 28.738 -0.135 0.000 1.379 28 Q HN 0.020 nan 8.270 nan 0.000 0.436 29 F N 0.002 119.577 119.950 -0.624 0.000 2.565 29 F HA 0.700 5.227 4.527 0.000 0.000 0.313 29 F C -0.947 174.475 175.800 -0.629 0.000 1.091 29 F CA -0.340 57.270 58.000 -0.651 0.000 0.915 29 F CB 2.048 40.551 39.000 -0.827 0.000 1.208 29 F HN 0.409 nan 8.300 nan 0.000 0.453 30 T N 4.906 118.837 114.554 -1.039 0.000 2.824 30 T HA 0.561 4.911 4.350 0.000 0.000 0.282 30 T C -1.180 173.031 174.700 -0.815 0.000 0.993 30 T CA -0.572 61.115 62.100 -0.688 0.000 0.967 30 T CB 1.680 70.256 68.868 -0.487 0.000 0.960 30 T HN 0.327 nan 8.240 nan 0.000 0.441 31 V N 4.072 123.645 119.914 -0.568 0.000 2.384 31 V HA 0.404 4.524 4.120 0.000 0.000 0.287 31 V C -0.200 175.631 176.094 -0.439 0.000 1.020 31 V CA -0.987 60.927 62.300 -0.643 0.000 0.850 31 V CB 1.330 32.492 31.823 -1.101 0.000 0.987 31 V HN 0.853 nan 8.190 nan 0.000 0.436 32 N N 4.353 122.833 118.700 -0.367 0.000 2.501 32 N HA 0.534 5.274 4.740 0.000 0.000 0.245 32 N C -0.936 174.465 175.510 -0.181 0.000 0.974 32 N CA -0.520 52.395 53.050 -0.225 0.000 0.941 32 N CB 1.639 40.016 38.487 -0.183 0.000 1.122 32 N HN 0.522 nan 8.380 nan 0.000 0.507 33 L N 2.534 123.693 121.223 -0.107 0.000 2.309 33 L HA 0.622 4.962 4.340 0.000 0.000 0.282 33 L C -0.204 176.702 176.870 0.060 0.000 1.036 33 L CA -0.083 54.751 54.840 -0.010 0.000 0.806 33 L CB 1.122 43.230 42.059 0.081 0.000 1.220 33 L HN 0.585 nan 8.230 nan 0.000 0.429 34 S N 2.475 118.234 115.700 0.097 0.000 2.661 34 S HA 0.550 5.020 4.470 0.000 0.000 0.285 34 S C -1.075 173.649 174.600 0.206 0.000 1.138 34 S CA -0.701 57.578 58.200 0.131 0.000 0.855 34 S CB 1.485 64.732 63.200 0.079 0.000 1.136 34 S HN 0.770 nan 8.310 nan 0.000 0.484 35 H N 1.321 120.458 119.070 0.112 0.000 2.716 35 H HA 0.425 4.982 4.556 0.000 0.000 0.260 35 H C -2.611 172.768 175.328 0.085 0.000 1.280 35 H CA -2.071 54.058 56.048 0.135 0.000 1.506 35 H CB 1.363 31.209 29.762 0.140 0.000 1.514 35 H HN 0.363 nan 8.280 nan 0.000 0.502 36 P HA -0.038 nan 4.420 nan 0.000 0.226 36 P C 1.021 178.442 177.300 0.202 0.000 1.146 36 P CA 0.690 63.899 63.100 0.183 0.000 0.773 36 P CB 0.248 32.013 31.700 0.109 0.000 0.772 37 G N -0.071 108.951 108.800 0.371 0.000 2.525 37 G HA2 -0.016 3.944 3.960 0.000 0.000 0.276 37 G HA3 -0.016 3.944 3.960 0.000 0.000 0.276 37 G C 0.785 175.730 174.900 0.074 0.000 1.388 37 G CA -0.241 44.993 45.100 0.224 0.000 1.050 37 G HN 0.052 nan 8.290 nan 0.000 0.520 38 N N -1.290 117.431 118.700 0.034 0.000 2.220 38 N HA 0.127 4.867 4.740 0.000 0.000 0.195 38 N C 0.291 175.770 175.510 -0.052 0.000 1.123 38 N CA 0.005 53.046 53.050 -0.015 0.000 0.874 38 N CB 0.581 39.068 38.487 0.001 0.000 0.995 38 N HN 0.233 nan 8.380 nan 0.000 0.498 39 L N 2.933 124.117 121.223 -0.064 0.000 2.312 39 L HA 0.383 4.723 4.340 0.000 0.000 0.281 39 L C -1.941 174.832 176.870 -0.162 0.000 1.070 39 L CA -1.621 53.173 54.840 -0.077 0.000 0.805 39 L CB 1.187 43.225 42.059 -0.034 0.000 1.174 39 L HN -0.140 nan 8.230 nan 0.000 0.434 40 P HA 0.077 nan 4.420 nan 0.000 0.274 40 P C -0.330 176.923 177.300 -0.078 0.000 1.256 40 P CA -0.615 62.427 63.100 -0.096 0.000 0.795 40 P CB 0.703 32.382 31.700 -0.035 0.000 1.038 41 K N 1.114 121.494 120.400 -0.035 0.000 2.362 41 K HA -0.150 4.170 4.320 0.000 0.000 0.200 41 K C 1.161 177.876 176.600 0.192 0.000 1.046 41 K CA 1.873 58.184 56.287 0.039 0.000 0.952 41 K CB -0.843 31.708 32.500 0.084 0.000 0.753 41 K HN 0.433 nan 8.250 nan 0.000 0.466 42 N N 0.125 118.929 118.700 0.173 0.000 2.457 42 N HA -0.080 4.660 4.740 0.000 0.000 0.180 42 N C 1.196 176.905 175.510 0.333 0.000 1.050 42 N CA 0.441 53.657 53.050 0.277 0.000 0.906 42 N CB 0.392 38.973 38.487 0.157 0.000 0.968 42 N HN -0.006 nan 8.380 nan 0.000 0.445 43 V N -0.668 119.335 119.914 0.148 0.000 3.048 43 V HA 0.233 4.353 4.120 0.000 0.000 0.241 43 V C 0.801 176.785 176.094 -0.182 0.000 1.129 43 V CA 0.660 63.005 62.300 0.076 0.000 1.128 43 V CB 0.258 32.098 31.823 0.027 0.000 0.849 43 V HN 0.363 nan 8.190 nan 0.000 0.475 44 M N 0.731 120.135 119.600 -0.326 0.000 3.859 44 M HA 0.504 4.984 4.480 0.000 0.000 0.494 44 M C 0.337 176.296 176.300 -0.568 0.000 1.804 44 M CA -0.381 54.648 55.300 -0.452 0.000 0.670 44 M CB 0.300 32.801 32.600 -0.164 0.000 1.466 44 M HN 0.149 nan 8.290 nan 0.000 0.548 45 G N 0.728 109.157 108.800 -0.618 0.000 2.432 45 G HA2 0.367 4.327 3.960 0.000 0.000 0.239 45 G HA3 0.367 4.327 3.960 0.000 0.000 0.239 45 G C -0.819 173.963 174.900 -0.198 0.000 1.291 45 G CA 0.014 45.009 45.100 -0.175 0.000 0.863 45 G HN 0.593 nan 8.290 nan 0.000 0.560 46 H N 0.783 120.014 119.070 0.268 0.000 2.717 46 H HA 0.363 4.919 4.556 0.000 0.000 0.366 46 H C -0.110 175.416 175.328 0.329 0.000 1.132 46 H CA -0.830 55.374 56.048 0.261 0.000 1.180 46 H CB 2.292 32.136 29.762 0.137 0.000 1.678 46 H HN 0.694 nan 8.280 nan 0.000 0.537 47 N N 0.444 119.446 118.700 0.503 0.000 2.577 47 N HA 0.254 4.995 4.740 0.000 0.000 0.285 47 N C -1.452 174.396 175.510 0.563 0.000 1.309 47 N CA -0.970 52.356 53.050 0.460 0.000 0.798 47 N CB 1.697 40.403 38.487 0.365 0.000 1.463 47 N HN 0.616 nan 8.380 nan 0.000 0.518 48 W N 0.651 122.106 121.300 0.259 0.000 2.475 48 W HA 0.686 5.346 4.660 0.000 0.000 0.320 48 W C -1.898 174.642 176.519 0.036 0.000 1.022 48 W CA -0.530 56.903 57.345 0.147 0.000 1.240 48 W CB 1.111 30.575 29.460 0.007 0.000 1.328 48 W HN 0.340 nan 8.180 nan 0.000 0.439 49 V N 7.526 127.042 119.914 -0.663 0.000 2.656 49 V HA 0.508 4.628 4.120 0.000 0.000 0.307 49 V C -1.112 174.177 176.094 -1.341 0.000 1.051 49 V CA -1.019 60.822 62.300 -0.765 0.000 0.893 49 V CB 1.537 32.984 31.823 -0.628 0.000 0.999 49 V HN 0.409 nan 8.190 nan 0.000 0.426 50 L N 4.694 125.378 121.223 -0.899 0.000 2.362 50 L HA 0.947 5.287 4.340 0.000 0.000 0.275 50 L C -0.073 176.649 176.870 -0.247 0.000 0.998 50 L CA 0.445 54.887 54.840 -0.663 0.000 0.820 50 L CB 1.933 43.623 42.059 -0.616 0.000 1.270 50 L HN 0.935 nan 8.230 nan 0.000 0.415 51 S N 1.033 116.748 115.700 0.025 0.000 2.656 51 S HA 0.684 5.154 4.470 0.000 0.000 0.273 51 S C -0.363 174.422 174.600 0.309 0.000 1.168 51 S CA -0.189 58.130 58.200 0.200 0.000 0.817 51 S CB 0.974 64.336 63.200 0.269 0.000 1.146 51 S HN 0.927 nan 8.310 nan 0.000 0.475 52 T N -0.876 113.810 114.554 0.219 0.000 2.855 52 T HA 0.510 4.861 4.350 0.000 0.000 0.314 52 T C 1.678 176.376 174.700 -0.003 0.000 1.077 52 T CA -0.117 61.972 62.100 -0.019 0.000 1.095 52 T CB 0.264 69.059 68.868 -0.122 0.000 0.987 52 T HN 1.413 nan 8.240 nan 0.000 0.546 53 A N 2.028 124.799 122.820 -0.082 0.000 1.940 53 A HA 0.119 4.439 4.320 0.000 0.000 0.219 53 A C 2.692 180.232 177.584 -0.074 0.000 1.176 53 A CA 1.898 53.897 52.037 -0.063 0.000 0.631 53 A CB -1.534 17.417 19.000 -0.081 0.000 0.814 53 A HN 1.318 nan 8.150 nan 0.000 0.446 54 A N -0.556 122.217 122.820 -0.077 0.000 1.972 54 A HA -0.151 4.169 4.320 0.000 0.000 0.219 54 A C 1.626 179.178 177.584 -0.054 0.000 1.169 54 A CA 1.831 53.829 52.037 -0.065 0.000 0.635 54 A CB -0.370 18.593 19.000 -0.061 0.000 0.810 54 A HN 0.437 nan 8.150 nan 0.000 0.446 55 D N -1.361 119.019 120.400 -0.033 0.000 2.350 55 D HA 0.038 4.679 4.640 0.000 0.000 0.213 55 D C 1.691 177.967 176.300 -0.040 0.000 1.031 55 D CA 0.442 54.434 54.000 -0.013 0.000 0.861 55 D CB -0.041 40.779 40.800 0.032 0.000 0.926 55 D HN 0.575 nan 8.370 nan 0.000 0.520 56 M N 0.370 119.908 119.600 -0.104 0.000 2.086 56 M HA -0.274 4.206 4.480 0.000 0.000 0.261 56 M C 2.083 178.158 176.300 -0.375 0.000 1.067 56 M CA 1.621 56.723 55.300 -0.330 0.000 1.116 56 M CB 0.165 32.484 32.600 -0.470 0.000 1.348 56 M HN -0.202 nan 8.290 nan 0.000 0.407 57 Q N 0.313 119.966 119.800 -0.245 0.000 2.084 57 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 57 Q C 1.888 177.810 176.000 -0.129 0.000 0.978 57 Q CA 2.417 58.105 55.803 -0.192 0.000 0.844 57 Q CB -1.051 27.607 28.738 -0.134 0.000 0.898 57 Q HN 0.662 nan 8.270 nan 0.000 0.426 58 G N -0.650 108.097 108.800 -0.088 0.000 2.418 58 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 58 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 58 G C 1.450 176.334 174.900 -0.027 0.000 1.158 58 G CA 1.000 46.072 45.100 -0.047 0.000 0.771 58 G HN 0.311 nan 8.290 nan 0.000 0.545 59 V N 0.396 120.301 119.914 -0.015 0.000 2.358 59 V HA -0.149 3.971 4.120 0.000 0.000 0.246 59 V C 3.015 179.140 176.094 0.052 0.000 1.047 59 V CA 1.383 63.717 62.300 0.057 0.000 1.035 59 V CB -0.279 31.655 31.823 0.186 0.000 0.658 59 V HN 0.242 nan 8.190 nan 0.000 0.452 60 V N -0.126 119.768 119.914 -0.034 0.000 2.295 60 V HA -0.275 3.845 4.120 0.000 0.000 0.246 60 V C 2.576 178.655 176.094 -0.025 0.000 1.049 60 V CA 2.694 64.973 62.300 -0.036 0.000 1.024 60 V CB -0.923 30.794 31.823 -0.177 0.000 0.648 60 V HN 0.608 nan 8.190 nan 0.000 0.447 61 T N -1.647 112.881 114.554 -0.044 0.000 2.777 61 T HA -0.236 4.114 4.350 0.000 0.000 0.266 61 T C 1.940 176.634 174.700 -0.011 0.000 1.040 61 T CA 1.753 63.834 62.100 -0.033 0.000 1.141 61 T CB -0.570 68.275 68.868 -0.040 0.000 0.868 61 T HN 0.568 nan 8.240 nan 0.000 0.444 62 c N 1.420 120.019 118.600 -0.002 0.000 2.413 62 c HA 0.025 4.595 4.570 0.000 0.000 0.277 62 c C 3.033 177.138 174.090 0.025 0.000 1.265 62 c CA 0.918 57.252 56.329 0.008 0.000 1.752 62 c CB -1.470 41.045 42.510 0.009 0.000 1.998 62 c HN 0.707 nan 8.230 nan 0.000 0.489 63 G N -0.277 108.549 108.800 0.044 0.000 2.394 63 G HA2 -0.234 3.726 3.960 0.000 0.000 0.215 63 G HA3 -0.234 3.726 3.960 0.000 0.000 0.215 63 G C 1.629 176.610 174.900 0.135 0.000 1.165 63 G CA 0.832 45.986 45.100 0.090 0.000 0.784 63 G HN 0.607 nan 8.290 nan 0.000 0.535 64 M N 0.957 120.585 119.600 0.048 0.000 2.195 64 M HA -0.046 4.434 4.480 0.000 0.000 0.260 64 M C 2.170 178.510 176.300 0.067 0.000 1.066 64 M CA 1.954 57.248 55.300 -0.010 0.000 1.089 64 M CB -0.002 32.557 32.600 -0.069 0.000 1.377 64 M HN 0.254 nan 8.290 nan 0.000 0.411 65 A N -1.637 121.215 122.820 0.053 0.000 2.390 65 A HA 0.228 4.549 4.320 0.000 0.000 0.232 65 A C 1.763 179.361 177.584 0.024 0.000 1.233 65 A CA 0.239 52.297 52.037 0.035 0.000 0.907 65 A CB -0.125 18.880 19.000 0.008 0.000 0.967 65 A HN 0.486 nan 8.150 nan 0.000 0.512 66 S N -0.251 115.469 115.700 0.034 0.000 2.461 66 S HA 0.371 4.841 4.470 0.000 0.000 0.228 66 S C 1.200 175.736 174.600 -0.107 0.000 1.005 66 S CA 0.885 59.070 58.200 -0.025 0.000 0.942 66 S CB -0.230 62.957 63.200 -0.023 0.000 0.776 66 S HN 1.690 nan 8.310 nan 0.000 0.514 67 G N 0.791 109.506 108.800 -0.142 0.000 2.781 67 G HA2 -0.166 3.794 3.960 0.000 0.000 0.683 67 G HA3 -0.166 3.794 3.960 0.000 0.000 0.683 67 G C 0.131 174.464 174.900 -0.946 0.000 1.390 67 G CA -0.244 44.631 45.100 -0.374 0.000 0.850 67 G HN 0.272 nan 8.290 nan 0.000 0.557 68 L N 0.559 121.214 121.223 -0.947 0.000 2.042 68 L HA -0.009 4.331 4.340 0.000 0.000 0.210 68 L C 2.660 179.285 176.870 -0.408 0.000 1.076 68 L CA 3.232 57.584 54.840 -0.813 0.000 0.749 68 L CB -0.535 41.339 42.059 -0.309 0.000 0.893 68 L HN 0.849 nan 8.230 nan 0.000 0.432 69 D N -1.221 119.023 120.400 -0.261 0.000 2.371 69 D HA -0.173 4.467 4.640 0.000 0.000 0.221 69 D C 1.172 177.394 176.300 -0.129 0.000 0.986 69 D CA 0.855 54.768 54.000 -0.145 0.000 0.899 69 D CB -0.327 40.417 40.800 -0.093 0.000 0.902 69 D HN 0.421 nan 8.370 nan 0.000 0.530 70 K N 0.289 120.576 120.400 -0.188 0.000 2.440 70 K HA 0.057 4.377 4.320 0.000 0.000 0.206 70 K C -0.489 176.034 176.600 -0.129 0.000 1.025 70 K CA -0.282 55.928 56.287 -0.129 0.000 1.135 70 K CB 0.533 32.964 32.500 -0.115 0.000 0.856 70 K HN -0.196 nan 8.250 nan 0.000 0.502 71 D N 0.652 120.952 120.400 -0.167 0.000 2.751 71 D HA -0.212 4.428 4.640 0.000 0.000 0.233 71 D C -0.825 175.492 176.300 0.028 0.000 1.149 71 D CA 0.889 54.856 54.000 -0.055 0.000 0.682 71 D CB -1.599 39.238 40.800 0.061 0.000 1.068 71 D HN 0.343 nan 8.370 nan 0.000 0.429 72 Y N -2.750 117.534 120.300 -0.027 0.000 3.225 72 Y HA -0.276 4.275 4.550 0.000 0.000 0.211 72 Y C 0.556 176.438 175.900 -0.030 0.000 1.223 72 Y CA 0.590 58.659 58.100 -0.053 0.000 1.284 72 Y CB -1.534 36.875 38.460 -0.085 0.000 1.367 72 Y HN 0.357 nan 8.280 nan 0.000 0.566 73 L N -1.154 120.089 121.223 0.033 0.000 2.401 73 L HA 0.463 4.803 4.340 0.000 0.000 0.266 73 L C -0.177 176.668 176.870 -0.042 0.000 0.991 73 L CA -0.914 53.912 54.840 -0.022 0.000 0.818 73 L CB 1.899 43.868 42.059 -0.148 0.000 1.321 73 L HN 0.051 nan 8.230 nan 0.000 0.413 74 c N 3.603 122.186 118.600 -0.029 0.000 2.651 74 c HA 0.194 4.764 4.570 0.000 0.000 0.410 74 c C -1.827 172.241 174.090 -0.037 0.000 1.372 74 c CA -0.922 55.392 56.329 -0.024 0.000 1.707 74 c CB -0.517 41.988 42.510 -0.008 0.000 2.501 74 c HN 0.404 nan 8.230 nan 0.000 0.598 75 P HA 0.061 nan 4.420 nan 0.000 0.266 75 P C 0.186 177.488 177.300 0.003 0.000 1.195 75 P CA 0.773 63.865 63.100 -0.013 0.000 0.768 75 P CB 0.288 31.986 31.700 -0.003 0.000 0.838 76 D N -0.754 119.660 120.400 0.024 0.000 2.751 76 D HA -0.194 4.446 4.640 0.000 0.000 0.233 76 D C -0.075 176.243 176.300 0.030 0.000 1.149 76 D CA 1.073 55.097 54.000 0.040 0.000 0.682 76 D CB -1.083 39.738 40.800 0.035 0.000 1.068 76 D HN 0.460 nan 8.370 nan 0.000 0.429 77 D N 0.514 120.926 120.400 0.019 0.000 2.338 77 D HA 0.109 4.749 4.640 0.000 0.000 0.255 77 D C 1.216 177.536 176.300 0.034 0.000 1.237 77 D CA 0.106 54.117 54.000 0.017 0.000 0.883 77 D CB 0.795 41.596 40.800 0.001 0.000 1.087 77 D HN 0.096 nan 8.370 nan 0.000 0.485 78 S N 3.662 119.383 115.700 0.035 0.000 2.561 78 S HA -0.034 4.436 4.470 0.000 0.000 0.225 78 S C 1.513 176.139 174.600 0.044 0.000 0.977 78 S CA 0.122 58.347 58.200 0.041 0.000 0.926 78 S CB 0.036 63.258 63.200 0.036 0.000 0.769 78 S HN 0.486 nan 8.310 nan 0.000 0.533 79 R N 0.659 121.186 120.500 0.044 0.000 2.236 79 R HA 0.175 4.515 4.340 0.000 0.000 0.208 79 R C -0.195 176.142 176.300 0.062 0.000 1.036 79 R CA 0.319 56.452 56.100 0.054 0.000 1.001 79 R CB -0.145 30.186 30.300 0.052 0.000 0.896 79 R HN 0.291 nan 8.270 nan 0.000 0.464 80 V N 2.186 122.130 119.914 0.050 0.000 2.405 80 V HA 0.039 4.159 4.120 0.000 0.000 0.264 80 V C 1.415 177.525 176.094 0.025 0.000 1.048 80 V CA 0.114 62.436 62.300 0.037 0.000 0.966 80 V CB 0.943 32.789 31.823 0.039 0.000 1.015 80 V HN 0.188 nan 8.190 nan 0.000 0.477 81 I N 3.682 124.225 120.570 -0.044 0.000 2.315 81 I HA 0.086 4.256 4.170 0.000 0.000 0.248 81 I C 1.132 177.159 176.117 -0.149 0.000 1.117 81 I CA 1.443 62.673 61.300 -0.117 0.000 1.404 81 I CB 0.064 37.916 38.000 -0.247 0.000 1.071 81 I HN 0.732 nan 8.210 nan 0.000 0.419 82 A N -0.455 122.280 122.820 -0.141 0.000 2.599 82 A HA 0.675 4.995 4.320 0.000 0.000 0.294 82 A C -1.371 176.286 177.584 0.122 0.000 1.055 82 A CA -0.538 51.481 52.037 -0.031 0.000 0.683 82 A CB 0.807 19.720 19.000 -0.145 0.000 1.278 82 A HN 0.447 nan 8.150 nan 0.000 0.412 83 H N -1.529 117.613 119.070 0.121 0.000 3.064 83 H HA 0.782 5.338 4.556 0.000 0.000 0.352 83 H C -0.185 175.272 175.328 0.216 0.000 1.260 83 H CA -0.180 55.965 56.048 0.163 0.000 1.160 83 H CB 0.942 30.741 29.762 0.062 0.000 1.879 83 H HN 0.923 nan 8.280 nan 0.000 0.544 84 T N -1.084 113.655 114.554 0.309 0.000 2.862 84 T HA 0.332 4.682 4.350 0.000 0.000 0.276 84 T C 0.270 175.165 174.700 0.325 0.000 0.974 84 T CA -0.947 61.284 62.100 0.219 0.000 0.966 84 T CB 0.974 69.990 68.868 0.246 0.000 1.072 84 T HN 0.902 nan 8.240 nan 0.000 0.538 85 K N -0.022 120.517 120.400 0.232 0.000 2.120 85 K HA 0.414 4.734 4.320 0.000 0.000 0.245 85 K C -0.424 176.325 176.600 0.248 0.000 1.024 85 K CA -0.952 55.475 56.287 0.234 0.000 0.906 85 K CB 0.257 32.850 32.500 0.157 0.000 1.051 85 K HN 0.450 nan 8.250 nan 0.000 0.491 86 L N 2.645 124.006 121.223 0.230 0.000 2.360 86 L HA 0.305 4.645 4.340 0.000 0.000 0.276 86 L C -0.380 176.620 176.870 0.216 0.000 1.121 86 L CA -0.038 54.959 54.840 0.260 0.000 0.845 86 L CB 0.349 42.570 42.059 0.269 0.000 1.143 86 L HN 0.681 nan 8.230 nan 0.000 0.452 87 I N 1.597 122.314 120.570 0.245 0.000 2.740 87 I HA 0.926 5.096 4.170 0.000 0.000 0.303 87 I C 0.172 176.395 176.117 0.177 0.000 1.044 87 I CA -0.654 60.764 61.300 0.196 0.000 1.064 87 I CB 1.948 40.075 38.000 0.212 0.000 1.249 87 I HN 0.594 nan 8.210 nan 0.000 0.433 88 G N 1.554 110.367 108.800 0.023 0.000 2.705 88 G HA2 0.411 4.371 3.960 0.000 0.000 0.299 88 G HA3 0.411 4.371 3.960 0.000 0.000 0.299 88 G C -0.605 174.011 174.900 -0.473 0.000 1.315 88 G CA -0.751 44.206 45.100 -0.238 0.000 1.045 88 G HN 0.849 nan 8.290 nan 0.000 0.517 89 S N -1.043 114.209 115.700 -0.747 0.000 2.702 89 S HA 0.331 4.801 4.470 0.000 0.000 0.314 89 S C 1.668 176.170 174.600 -0.164 0.000 1.244 89 S CA 1.423 59.337 58.200 -0.478 0.000 1.058 89 S CB -0.429 62.606 63.200 -0.274 0.000 0.783 89 S HN 2.490 nan 8.310 nan 0.000 0.503 90 G N 3.365 112.137 108.800 -0.046 0.000 2.179 90 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 90 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 90 G C -0.083 174.829 174.900 0.019 0.000 0.977 90 G CA 0.522 45.623 45.100 0.003 0.000 0.641 90 G HN 0.767 nan 8.290 nan 0.000 0.533 91 E N 0.160 120.377 120.200 0.029 0.000 2.254 91 E HA 0.653 5.003 4.350 0.000 0.000 0.261 91 E C 0.284 176.936 176.600 0.086 0.000 1.051 91 E CA -0.453 55.977 56.400 0.049 0.000 0.902 91 E CB 1.034 30.762 29.700 0.046 0.000 1.168 91 E HN 0.551 nan 8.360 nan 0.000 0.423 92 K N 0.454 120.896 120.400 0.071 0.000 2.536 92 K HA 0.613 4.933 4.320 0.000 0.000 0.269 92 K C -1.687 174.949 176.600 0.060 0.000 0.965 92 K CA -0.859 55.471 56.287 0.071 0.000 0.860 92 K CB 2.230 34.754 32.500 0.041 0.000 1.423 92 K HN 0.347 nan 8.250 nan 0.000 0.438 93 D N -0.260 120.173 120.400 0.056 0.000 2.655 93 D HA 0.452 5.092 4.640 0.000 0.000 0.229 93 D C -1.597 174.703 176.300 0.001 0.000 1.229 93 D CA -0.220 53.804 54.000 0.040 0.000 0.807 93 D CB 2.708 43.554 40.800 0.078 0.000 1.514 93 D HN 0.566 nan 8.370 nan 0.000 0.444 94 S N 0.195 115.880 115.700 -0.025 0.000 2.568 94 S HA 0.774 5.244 4.470 0.000 0.000 0.293 94 S C -1.337 173.228 174.600 -0.058 0.000 1.089 94 S CA -0.726 57.429 58.200 -0.075 0.000 0.945 94 S CB 1.973 65.115 63.200 -0.096 0.000 1.077 94 S HN 0.384 nan 8.310 nan 0.000 0.485 95 V N 1.946 121.811 119.914 -0.081 0.000 2.789 95 V HA 0.768 4.888 4.120 0.000 0.000 0.311 95 V C -1.140 174.939 176.094 -0.024 0.000 1.073 95 V CA -0.088 62.201 62.300 -0.019 0.000 0.921 95 V CB 2.319 34.179 31.823 0.062 0.000 1.009 95 V HN 0.934 nan 8.190 nan 0.000 0.426 96 T N 7.214 121.774 114.554 0.010 0.000 2.848 96 T HA 0.752 5.102 4.350 0.000 0.000 0.285 96 T C -0.968 173.794 174.700 0.103 0.000 0.995 96 T CA -0.137 61.937 62.100 -0.043 0.000 0.970 96 T CB 1.069 69.875 68.868 -0.104 0.000 0.976 96 T HN 0.707 nan 8.240 nan 0.000 0.441 97 F N -0.572 119.388 119.950 0.017 0.000 2.613 97 F HA 0.746 5.273 4.527 0.000 0.000 0.314 97 F C -0.823 175.002 175.800 0.043 0.000 1.075 97 F CA -1.427 56.595 58.000 0.037 0.000 0.945 97 F CB 0.871 39.911 39.000 0.066 0.000 1.310 97 F HN 0.184 nan 8.300 nan 0.000 0.467 98 D N 1.610 122.147 120.400 0.228 0.000 2.343 98 D HA 0.198 4.838 4.640 0.000 0.000 0.255 98 D C 1.145 177.552 176.300 0.179 0.000 1.187 98 D CA -0.047 54.023 54.000 0.117 0.000 0.875 98 D CB 2.045 42.910 40.800 0.108 0.000 1.136 98 D HN 0.486 nan 8.370 nan 0.000 0.469 99 V N 2.548 122.491 119.914 0.048 0.000 2.759 99 V HA -0.223 3.897 4.120 0.000 0.000 0.256 99 V C 2.352 178.492 176.094 0.077 0.000 1.080 99 V CA 1.911 64.247 62.300 0.060 0.000 1.101 99 V CB -0.523 31.289 31.823 -0.018 0.000 0.698 99 V HN 0.644 nan 8.190 nan 0.000 0.477 100 S N 0.467 116.207 115.700 0.067 0.000 2.440 100 S HA -0.256 4.214 4.470 0.000 0.000 0.238 100 S C 1.787 176.431 174.600 0.073 0.000 1.010 100 S CA 1.381 59.617 58.200 0.060 0.000 0.972 100 S CB -0.500 62.730 63.200 0.050 0.000 0.774 100 S HN 0.664 nan 8.310 nan 0.000 0.501 101 K N 0.608 121.066 120.400 0.097 0.000 2.442 101 K HA 0.182 4.502 4.320 0.000 0.000 0.198 101 K C 0.084 176.705 176.600 0.036 0.000 1.042 101 K CA 0.399 56.732 56.287 0.077 0.000 0.958 101 K CB -0.300 32.253 32.500 0.087 0.000 0.766 101 K HN 0.441 nan 8.250 nan 0.000 0.474 102 L N 1.738 122.973 121.223 0.020 0.000 2.275 102 L HA 0.241 4.581 4.340 0.000 0.000 0.288 102 L C -0.104 176.841 176.870 0.124 0.000 1.046 102 L CA -0.745 54.070 54.840 -0.042 0.000 0.805 102 L CB 1.158 43.134 42.059 -0.137 0.000 1.193 102 L HN -0.057 nan 8.230 nan 0.000 0.426 103 K N 1.599 122.169 120.400 0.282 0.000 2.234 103 K HA 0.285 4.605 4.320 0.000 0.000 0.282 103 K C 1.090 177.812 176.600 0.203 0.000 1.039 103 K CA -0.116 56.295 56.287 0.206 0.000 0.928 103 K CB 1.594 34.203 32.500 0.181 0.000 1.039 103 K HN 0.672 nan 8.250 nan 0.000 0.470 104 G N 2.545 111.417 108.800 0.119 0.000 2.448 104 G HA2 -0.136 3.824 3.960 0.000 0.000 0.218 104 G HA3 -0.136 3.824 3.960 0.000 0.000 0.218 104 G C 0.963 175.911 174.900 0.079 0.000 1.135 104 G CA 0.543 45.701 45.100 0.097 0.000 0.784 104 G HN 0.774 nan 8.290 nan 0.000 0.543 105 G N -0.507 108.326 108.800 0.055 0.000 3.141 105 G HA2 0.311 4.271 3.960 0.000 0.000 0.218 105 G HA3 0.311 4.271 3.960 0.000 0.000 0.218 105 G C 0.335 175.229 174.900 -0.011 0.000 1.170 105 G CA -0.056 45.058 45.100 0.023 0.000 0.769 105 G HN 0.401 nan 8.290 nan 0.000 0.546 106 E N 0.506 120.695 120.200 -0.020 0.000 2.248 106 E HA 0.365 4.715 4.350 0.000 0.000 0.272 106 E C -0.190 176.237 176.600 -0.288 0.000 1.008 106 E CA -0.533 55.750 56.400 -0.195 0.000 0.856 106 E CB 0.653 30.170 29.700 -0.304 0.000 1.120 106 E HN -0.055 nan 8.360 nan 0.000 0.397 107 Q N 2.621 122.201 119.800 -0.368 0.000 2.303 107 Q HA 0.251 4.591 4.340 0.000 0.000 0.257 107 Q C -1.056 174.670 176.000 -0.456 0.000 0.941 107 Q CA -0.283 55.362 55.803 -0.263 0.000 0.931 107 Q CB 0.933 29.589 28.738 -0.137 0.000 1.215 107 Q HN 0.518 nan 8.270 nan 0.000 0.437 108 Y N 1.189 121.509 120.300 0.033 0.000 2.487 108 Y HA 0.516 5.066 4.550 0.000 0.000 0.337 108 Y C 0.396 176.332 175.900 0.061 0.000 1.076 108 Y CA -0.772 57.354 58.100 0.043 0.000 1.115 108 Y CB 1.468 39.953 38.460 0.041 0.000 1.235 108 Y HN 0.358 nan 8.280 nan 0.000 0.468 109 M N 3.516 123.257 119.600 0.234 0.000 2.464 109 M HA 0.389 4.869 4.480 0.000 0.000 0.308 109 M C -1.100 175.309 176.300 0.181 0.000 1.127 109 M CA -0.831 54.572 55.300 0.172 0.000 0.913 109 M CB 1.864 34.552 32.600 0.147 0.000 1.689 109 M HN 0.665 nan 8.290 nan 0.000 0.445 110 F N 1.555 121.495 119.950 -0.016 0.000 2.507 110 F HA 0.973 5.500 4.527 0.000 0.000 0.327 110 F C -1.167 174.568 175.800 -0.110 0.000 1.068 110 F CA -1.068 56.646 58.000 -0.476 0.000 0.965 110 F CB 1.247 39.807 39.000 -0.734 0.000 1.192 110 F HN 0.520 nan 8.300 nan 0.000 0.476 111 F N 0.077 119.971 119.950 -0.094 0.000 2.770 111 F HA 0.515 5.042 4.527 0.000 0.000 0.313 111 F C -1.533 174.435 175.800 0.281 0.000 1.154 111 F CA -1.944 56.132 58.000 0.126 0.000 0.923 111 F CB 0.240 39.237 39.000 -0.005 0.000 1.301 111 F HN 0.851 nan 8.300 nan 0.000 0.449 112 C N 1.700 121.336 119.300 0.560 0.000 2.350 112 C HA 0.630 5.090 4.460 0.000 0.000 0.348 112 C C 1.448 176.687 174.990 0.414 0.000 1.260 112 C CA 0.655 59.940 59.018 0.445 0.000 1.966 112 C CB 0.463 28.408 27.740 0.343 0.000 2.380 112 C HN 1.049 nan 8.230 nan 0.000 0.535 113 T N 2.239 117.000 114.554 0.345 0.000 3.122 113 T HA 0.172 4.522 4.350 0.000 0.000 0.250 113 T C 0.272 175.004 174.700 0.052 0.000 1.067 113 T CA -0.239 62.007 62.100 0.242 0.000 0.966 113 T CB -0.376 68.642 68.868 0.251 0.000 1.002 113 T HN 0.640 nan 8.240 nan 0.000 0.542 114 F N 3.712 123.570 119.950 -0.153 0.000 2.607 114 F HA 0.291 4.818 4.527 0.000 0.000 0.374 114 F C -2.228 173.186 175.800 -0.643 0.000 1.104 114 F CA -2.266 55.362 58.000 -0.619 0.000 1.296 114 F CB 0.452 38.989 39.000 -0.771 0.000 1.085 114 F HN -0.012 nan 8.300 nan 0.000 0.584 115 P HA 0.084 nan 4.420 nan 0.000 0.260 115 P C 0.432 177.696 177.300 -0.060 0.000 1.185 115 P CA 1.674 64.505 63.100 -0.447 0.000 0.763 115 P CB 0.312 31.673 31.700 -0.565 0.000 0.776 116 G N 2.479 111.287 108.800 0.012 0.000 2.234 116 G HA2 -0.350 3.610 3.960 0.000 0.000 0.260 116 G HA3 -0.350 3.610 3.960 0.000 0.000 0.260 116 G C 1.137 176.171 174.900 0.222 0.000 0.987 116 G CA 0.292 45.459 45.100 0.111 0.000 0.625 116 G HN 0.664 nan 8.290 nan 0.000 0.532 117 H N 0.964 120.089 119.070 0.091 0.000 2.423 117 H HA -0.037 4.519 4.556 0.000 0.000 0.297 117 H C 2.917 178.259 175.328 0.023 0.000 1.075 117 H CA 1.427 57.514 56.048 0.063 0.000 1.342 117 H CB 0.114 29.946 29.762 0.116 0.000 1.395 117 H HN 0.663 nan 8.280 nan 0.000 0.530 118 S N 0.806 116.606 115.700 0.166 0.000 2.507 118 S HA -0.052 4.418 4.470 0.000 0.000 0.235 118 S C 2.271 176.884 174.600 0.022 0.000 0.988 118 S CA 0.506 58.764 58.200 0.097 0.000 0.944 118 S CB -0.104 63.115 63.200 0.032 0.000 0.762 118 S HN 0.425 nan 8.310 nan 0.000 0.526 119 A N 1.729 124.557 122.820 0.014 0.000 1.940 119 A HA 0.127 4.447 4.320 0.000 0.000 0.219 119 A C 2.221 179.794 177.584 -0.018 0.000 1.176 119 A CA 1.486 53.516 52.037 -0.012 0.000 0.631 119 A CB -0.523 18.472 19.000 -0.008 0.000 0.814 119 A HN 0.596 nan 8.150 nan 0.000 0.446 120 L N -2.155 119.054 121.223 -0.023 0.000 2.500 120 L HA 0.246 4.586 4.340 0.000 0.000 0.219 120 L C 0.802 177.652 176.870 -0.033 0.000 1.057 120 L CA 0.043 54.858 54.840 -0.041 0.000 0.854 120 L CB -0.037 41.975 42.059 -0.077 0.000 1.078 120 L HN 0.255 nan 8.230 nan 0.000 0.480 121 M N 3.063 122.635 119.600 -0.048 0.000 3.117 121 M HA 0.215 4.695 4.480 0.000 0.000 0.292 121 M C -0.669 175.774 176.300 0.239 0.000 1.357 121 M CA 0.079 55.339 55.300 -0.067 0.000 1.463 121 M CB 0.049 32.367 32.600 -0.470 0.000 1.105 121 M HN -0.003 nan 8.290 nan 0.000 0.553 122 K N 0.992 121.491 120.400 0.166 0.000 2.575 122 K HA 0.911 5.231 4.320 0.000 0.000 0.279 122 K C -1.254 175.095 176.600 -0.419 0.000 0.969 122 K CA -0.599 55.636 56.287 -0.086 0.000 0.868 122 K CB 1.981 34.453 32.500 -0.047 0.000 1.457 122 K HN 0.462 nan 8.250 nan 0.000 0.426 123 G N 0.027 108.229 108.800 -0.996 0.000 2.550 123 G HA2 0.473 4.433 3.960 0.000 0.000 0.293 123 G HA3 0.473 4.433 3.960 0.000 0.000 0.293 123 G C -1.265 173.310 174.900 -0.542 0.000 1.402 123 G CA -0.267 44.360 45.100 -0.788 0.000 0.784 123 G HN 0.895 nan 8.290 nan 0.000 0.482 124 T N -1.817 112.716 114.554 -0.036 0.000 2.918 124 T HA 0.710 5.060 4.350 0.000 0.000 0.283 124 T C -0.300 174.621 174.700 0.367 0.000 1.001 124 T CA -0.551 61.630 62.100 0.136 0.000 1.041 124 T CB 1.793 70.726 68.868 0.108 0.000 1.028 124 T HN 0.930 nan 8.240 nan 0.000 0.511 125 L N 1.277 122.694 121.223 0.323 0.000 2.409 125 L HA 0.669 5.009 4.340 0.000 0.000 0.272 125 L C -1.041 175.956 176.870 0.212 0.000 0.980 125 L CA -0.294 54.717 54.840 0.285 0.000 0.826 125 L CB 2.239 44.486 42.059 0.314 0.000 1.268 125 L HN 0.925 nan 8.230 nan 0.000 0.407 126 T N 5.243 119.868 114.554 0.120 0.000 2.879 126 T HA 0.392 4.742 4.350 0.000 0.000 0.290 126 T C -0.977 173.742 174.700 0.031 0.000 0.993 126 T CA -0.359 61.804 62.100 0.105 0.000 0.975 126 T CB 1.586 70.505 68.868 0.084 0.000 0.981 126 T HN 0.431 nan 8.240 nan 0.000 0.439 127 L N 5.231 126.487 121.223 0.054 0.000 2.319 127 L HA 0.596 4.936 4.340 0.000 0.000 0.280 127 L C 0.134 177.016 176.870 0.021 0.000 1.099 127 L CA 0.355 55.200 54.840 0.008 0.000 0.828 127 L CB -0.149 41.933 42.059 0.038 0.000 1.150 127 L HN 0.723 nan 8.230 nan 0.000 0.442 128 K N 0.000 120.399 120.400 -0.001 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.292 56.287 0.009 0.000 0.838 128 K CB 0.000 32.508 32.500 0.013 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543