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 2v46_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.554 176.600 -0.077 0.000 0.988 11 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 11 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 12 R N 2.294 122.775 120.500 -0.031 0.000 2.370 12 R HA 0.111 4.451 4.340 -0.000 0.000 0.309 12 R C -1.042 175.253 176.300 -0.007 0.000 1.059 12 R CA 0.667 56.758 56.100 -0.016 0.000 0.981 12 R CB 0.372 30.677 30.300 0.009 0.000 0.972 12 R HN 0.279 nan 8.270 nan 0.000 0.437 13 Q N 2.831 122.617 119.800 -0.023 0.000 2.345 13 Q HA 0.424 4.764 4.340 -0.000 0.000 0.275 13 Q C -1.372 174.636 176.000 0.013 0.000 1.063 13 Q CA -1.082 54.723 55.803 0.004 0.000 0.819 13 Q CB 2.813 31.497 28.738 -0.090 0.000 1.356 13 Q HN 0.506 nan 8.270 nan 0.000 0.418 14 V N -1.972 117.966 119.914 0.040 0.000 2.823 14 V HA 0.843 4.963 4.120 -0.000 0.000 0.312 14 V C 0.278 176.389 176.094 0.028 0.000 1.072 14 V CA -0.417 61.898 62.300 0.025 0.000 0.937 14 V CB 1.473 33.309 31.823 0.022 0.000 1.013 14 V HN 0.951 nan 8.190 nan 0.000 0.430 15 A N 2.021 124.850 122.820 0.014 0.000 2.072 15 A HA 0.189 4.509 4.320 -0.000 0.000 0.216 15 A C 1.667 179.255 177.584 0.007 0.000 1.156 15 A CA 1.169 53.214 52.037 0.012 0.000 0.701 15 A CB -0.325 18.678 19.000 0.005 0.000 0.816 15 A HN 1.115 nan 8.150 nan 0.000 0.458 16 S N -1.099 114.604 115.700 0.004 0.000 2.695 16 S HA 0.440 4.910 4.470 -0.000 0.000 0.250 16 S C 0.571 175.166 174.600 -0.009 0.000 1.355 16 S CA 0.377 58.576 58.200 -0.003 0.000 0.965 16 S CB 0.241 63.439 63.200 -0.004 0.000 0.987 16 S HN 0.975 nan 8.310 nan 0.000 0.576 17 G N -0.693 108.094 108.800 -0.022 0.000 2.672 17 G HA2 0.655 4.615 3.960 -0.000 0.000 0.292 17 G HA3 0.655 4.615 3.960 -0.000 0.000 0.292 17 G C -1.446 173.411 174.900 -0.071 0.000 1.375 17 G CA -0.767 44.310 45.100 -0.038 0.000 0.890 17 G HN 0.724 nan 8.290 nan 0.000 0.476 18 R N -0.368 120.069 120.500 -0.106 0.000 3.179 18 R HA 0.521 4.861 4.340 -0.000 0.000 0.288 18 R C -1.268 174.886 176.300 -0.243 0.000 1.263 18 R CA 0.013 55.989 56.100 -0.207 0.000 1.013 18 R CB 0.302 30.482 30.300 -0.200 0.000 1.379 18 R HN 1.160 nan 8.270 nan 0.000 0.367 19 A N 4.149 126.822 122.820 -0.245 0.000 2.319 19 A HA 0.628 4.948 4.320 -0.000 0.000 0.310 19 A C -1.427 176.068 177.584 -0.149 0.000 1.152 19 A CA -0.447 51.499 52.037 -0.151 0.000 0.783 19 A CB 0.614 19.580 19.000 -0.057 0.000 1.184 19 A HN 0.580 nan 8.150 nan 0.000 0.474 20 Y N 1.165 121.494 120.300 0.049 0.000 2.419 20 Y HA 0.582 5.132 4.550 -0.000 0.000 0.328 20 Y C -0.264 175.677 175.900 0.068 0.000 1.162 20 Y CA -0.754 57.379 58.100 0.054 0.000 1.174 20 Y CB 1.917 40.409 38.460 0.053 0.000 1.228 20 Y HN 0.500 nan 8.280 nan 0.000 0.473 21 I N 1.803 122.544 120.570 0.286 0.000 2.439 21 I HA 0.144 4.314 4.170 -0.000 0.000 0.285 21 I C -0.907 175.309 176.117 0.166 0.000 1.021 21 I CA -0.664 60.743 61.300 0.179 0.000 1.091 21 I CB 1.148 39.216 38.000 0.113 0.000 1.242 21 I HN 0.486 nan 8.210 nan 0.000 0.439 22 H N 5.741 124.845 119.070 0.057 0.000 2.746 22 H HA 0.729 5.285 4.556 -0.000 0.000 0.269 22 H C -0.272 175.074 175.328 0.031 0.000 1.248 22 H CA -0.567 55.498 56.048 0.027 0.000 1.258 22 H CB 0.794 30.560 29.762 0.007 0.000 1.441 22 H HN 0.701 nan 8.280 nan 0.000 0.508 23 A N 4.458 127.145 122.820 -0.221 0.000 2.650 23 A HA 0.393 4.713 4.320 -0.000 0.000 0.320 23 A C 0.216 177.640 177.584 -0.266 0.000 1.466 23 A CA -0.219 51.710 52.037 -0.180 0.000 1.099 23 A CB -0.152 18.782 19.000 -0.110 0.000 1.136 23 A HN 0.604 nan 8.150 nan 0.000 0.532 24 S N 1.317 116.887 115.700 -0.216 0.000 2.747 24 S HA 0.600 5.070 4.470 -0.000 0.000 0.300 24 S C 0.784 175.394 174.600 0.015 0.000 1.121 24 S CA -0.453 57.700 58.200 -0.078 0.000 0.995 24 S CB 0.348 63.548 63.200 -0.000 0.000 1.113 24 S HN 0.525 nan 8.310 nan 0.000 0.547 25 Y N 1.711 122.001 120.300 -0.016 0.000 2.181 25 Y HA 0.057 4.607 4.550 -0.000 0.000 0.253 25 Y C 2.086 177.997 175.900 0.017 0.000 1.066 25 Y CA 1.563 59.663 58.100 -0.001 0.000 1.060 25 Y CB -0.554 37.910 38.460 0.007 0.000 1.002 25 Y HN 0.561 nan 8.280 nan 0.000 0.475 26 N N 1.705 120.536 118.700 0.217 0.000 2.648 26 N HA -0.057 4.683 4.740 -0.000 0.000 0.210 26 N C -0.759 174.809 175.510 0.098 0.000 1.464 26 N CA 0.682 53.810 53.050 0.130 0.000 0.890 26 N CB -1.145 37.413 38.487 0.118 0.000 1.179 26 N HN 0.420 nan 8.380 nan 0.000 0.476 27 N N -1.656 117.094 118.700 0.084 0.000 5.838 27 N HA -0.053 4.687 4.740 -0.000 0.000 0.183 27 N C -1.873 173.677 175.510 0.067 0.000 1.054 27 N CA -0.156 52.941 53.050 0.078 0.000 0.794 27 N CB -0.011 38.531 38.487 0.092 0.000 1.646 27 N HN -0.170 nan 8.380 nan 0.000 0.569 28 T N 1.032 115.626 114.554 0.067 0.000 2.883 28 T HA 0.848 5.198 4.350 -0.000 0.000 0.296 28 T C -0.934 173.828 174.700 0.103 0.000 1.117 28 T CA -0.172 61.966 62.100 0.064 0.000 1.006 28 T CB 0.912 69.790 68.868 0.017 0.000 1.191 28 T HN 0.757 nan 8.240 nan 0.000 0.508 29 I N -0.964 119.687 120.570 0.135 0.000 3.095 29 I HA 0.887 5.057 4.170 -0.000 0.000 0.310 29 I C -1.212 175.001 176.117 0.160 0.000 1.196 29 I CA -1.382 60.011 61.300 0.155 0.000 0.985 29 I CB 2.062 40.153 38.000 0.152 0.000 1.250 29 I HN 0.446 nan 8.210 nan 0.000 0.446 30 V N -0.068 119.949 119.914 0.172 0.000 2.488 30 V HA 0.716 4.836 4.120 -0.000 0.000 0.293 30 V C -0.507 175.710 176.094 0.206 0.000 1.027 30 V CA -0.239 62.156 62.300 0.160 0.000 0.862 30 V CB 0.672 32.556 31.823 0.101 0.000 1.008 30 V HN 0.882 nan 8.190 nan 0.000 0.428 31 T N 6.802 121.490 114.554 0.224 0.000 2.772 31 T HA 0.667 5.017 4.350 -0.000 0.000 0.288 31 T C -0.145 174.656 174.700 0.168 0.000 0.994 31 T CA -0.086 62.169 62.100 0.258 0.000 0.951 31 T CB 0.930 69.945 68.868 0.246 0.000 0.933 31 T HN 0.647 nan 8.240 nan 0.000 0.447 32 I N 4.175 124.808 120.570 0.105 0.000 2.321 32 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 32 I C 1.223 177.349 176.117 0.015 0.000 0.998 32 I CA -0.614 60.695 61.300 0.015 0.000 1.227 32 I CB 1.290 39.276 38.000 -0.023 0.000 1.368 32 I HN 0.652 nan 8.210 nan 0.000 0.466 33 T N 1.063 115.606 114.554 -0.017 0.000 2.780 33 T HA 0.485 4.835 4.350 -0.000 0.000 0.263 33 T C -0.338 174.351 174.700 -0.018 0.000 0.993 33 T CA -0.685 61.418 62.100 0.006 0.000 1.010 33 T CB 1.443 70.326 68.868 0.024 0.000 1.642 33 T HN 0.558 nan 8.240 nan 0.000 0.587 34 D N -0.523 119.876 120.400 -0.001 0.000 2.588 34 D HA 0.409 5.049 4.640 -0.000 0.000 0.268 34 D C -2.389 173.902 176.300 -0.015 0.000 1.176 34 D CA -2.345 51.656 54.000 0.001 0.000 1.080 34 D CB -0.090 40.725 40.800 0.025 0.000 1.186 34 D HN 0.218 nan 8.370 nan 0.000 0.619 35 P HA 0.111 nan 4.420 nan 0.000 0.239 35 P C -0.540 176.762 177.300 0.004 0.000 1.184 35 P CA 0.832 63.926 63.100 -0.009 0.000 0.760 35 P CB 0.163 31.861 31.700 -0.002 0.000 0.884 36 D N -2.165 118.243 120.400 0.014 0.000 2.620 36 D HA 0.214 4.854 4.640 -0.000 0.000 0.260 36 D C 1.413 177.739 176.300 0.044 0.000 1.367 36 D CA 0.048 54.064 54.000 0.028 0.000 0.805 36 D CB -0.127 40.689 40.800 0.027 0.000 1.096 36 D HN -0.023 nan 8.370 nan 0.000 0.488 37 G N 1.265 110.091 108.800 0.044 0.000 2.196 37 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.268 37 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.268 37 G C 0.298 175.250 174.900 0.086 0.000 0.975 37 G CA -0.163 44.989 45.100 0.087 0.000 0.648 37 G HN 0.316 nan 8.290 nan 0.000 0.538 38 N N 1.929 120.665 118.700 0.060 0.000 2.401 38 N HA 0.299 5.039 4.740 -0.000 0.000 0.255 38 N C -2.677 172.873 175.510 0.067 0.000 1.110 38 N CA -1.059 52.029 53.050 0.062 0.000 0.949 38 N CB 0.917 39.435 38.487 0.052 0.000 1.110 38 N HN 0.069 nan 8.380 nan 0.000 0.490 39 P HA -0.098 nan 4.420 nan 0.000 0.255 39 P C 0.606 177.950 177.300 0.074 0.000 1.151 39 P CA 0.274 63.438 63.100 0.107 0.000 0.767 39 P CB 0.464 32.248 31.700 0.140 0.000 0.736 40 I N 1.454 122.042 120.570 0.030 0.000 2.685 40 I HA 0.098 4.268 4.170 -0.000 0.000 0.251 40 I C 0.801 176.806 176.117 -0.186 0.000 1.102 40 I CA 1.491 62.754 61.300 -0.062 0.000 1.442 40 I CB -0.677 37.286 38.000 -0.062 0.000 1.194 40 I HN 0.227 nan 8.210 nan 0.000 0.448 41 T N 2.160 116.632 114.554 -0.137 0.000 3.047 41 T HA 0.388 4.738 4.350 -0.000 0.000 0.340 41 T C -1.534 173.113 174.700 -0.089 0.000 1.421 41 T CA -0.647 61.303 62.100 -0.250 0.000 1.090 41 T CB 2.226 70.863 68.868 -0.385 0.000 1.292 41 T HN 0.309 nan 8.240 nan 0.000 0.480 42 W N 0.542 121.803 121.300 -0.066 0.000 2.992 42 W HA 0.874 5.534 4.660 -0.000 0.000 0.342 42 W C -0.977 175.522 176.519 -0.032 0.000 1.176 42 W CA -1.111 56.215 57.345 -0.032 0.000 1.118 42 W CB 1.265 30.718 29.460 -0.011 0.000 1.457 42 W HN 0.755 nan 8.180 nan 0.000 0.573 43 S N 0.475 116.416 115.700 0.402 0.000 2.588 43 S HA 0.724 5.194 4.470 -0.000 0.000 0.269 43 S C -0.840 173.949 174.600 0.315 0.000 1.157 43 S CA 0.102 58.467 58.200 0.275 0.000 0.824 43 S CB 1.479 64.691 63.200 0.020 0.000 1.126 43 S HN 0.987 nan 8.310 nan 0.000 0.464 44 S N 0.976 116.820 115.700 0.240 0.000 2.929 44 S HA 0.669 5.139 4.470 -0.000 0.000 0.311 44 S C 1.057 175.719 174.600 0.104 0.000 1.213 44 S CA -0.085 58.217 58.200 0.170 0.000 0.908 44 S CB 0.502 63.817 63.200 0.191 0.000 1.287 44 S HN 1.185 nan 8.310 nan 0.000 0.594 45 G N 0.403 109.263 108.800 0.100 0.000 2.395 45 G HA2 0.232 4.192 3.960 -0.000 0.000 0.214 45 G HA3 0.232 4.192 3.960 -0.000 0.000 0.214 45 G C 1.394 176.358 174.900 0.107 0.000 1.177 45 G CA 0.696 45.851 45.100 0.092 0.000 0.794 45 G HN 1.203 nan 8.290 nan 0.000 0.532 46 G N 0.587 109.461 108.800 0.122 0.000 2.462 46 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.220 46 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.220 46 G C 1.722 176.689 174.900 0.111 0.000 1.121 46 G CA 1.119 46.291 45.100 0.120 0.000 0.758 46 G HN 0.314 nan 8.290 nan 0.000 0.559 47 V N 1.403 121.392 119.914 0.125 0.000 2.453 47 V HA -0.102 4.018 4.120 -0.000 0.000 0.252 47 V C 1.457 177.554 176.094 0.005 0.000 1.068 47 V CA 0.909 63.258 62.300 0.081 0.000 1.070 47 V CB -0.539 31.331 31.823 0.078 0.000 0.664 47 V HN 0.283 nan 8.190 nan 0.000 0.461 48 I N -0.545 120.018 120.570 -0.013 0.000 3.076 48 I HA 0.425 4.595 4.170 -0.000 0.000 0.313 48 I C 1.534 177.650 176.117 -0.002 0.000 1.053 48 I CA -0.273 60.981 61.300 -0.077 0.000 1.048 48 I CB 0.192 38.056 38.000 -0.226 0.000 1.264 48 I HN 0.115 nan 8.210 nan 0.000 0.498 49 G N 1.739 110.534 108.800 -0.008 0.000 3.286 49 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.213 49 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.213 49 G C -0.073 175.081 174.900 0.424 0.000 1.274 49 G CA 0.238 45.421 45.100 0.138 0.000 1.218 49 G HN 0.514 nan 8.290 nan 0.000 0.504 50 Y N -0.271 120.040 120.300 0.017 0.000 2.376 50 Y HA 0.437 4.987 4.550 -0.000 0.000 0.340 50 Y C 0.628 176.548 175.900 0.032 0.000 0.965 50 Y CA -1.337 56.779 58.100 0.026 0.000 1.078 50 Y CB 2.052 40.524 38.460 0.020 0.000 1.193 50 Y HN 0.212 nan 8.280 nan 0.000 0.452 51 K N 0.799 121.268 120.400 0.114 0.000 2.137 51 K HA 0.848 5.168 4.320 -0.000 0.000 0.251 51 K C 0.598 177.216 176.600 0.031 0.000 1.048 51 K CA -0.411 55.919 56.287 0.072 0.000 0.873 51 K CB 1.027 33.560 32.500 0.056 0.000 1.442 51 K HN 0.652 nan 8.250 nan 0.000 0.467 52 G N 0.953 109.772 108.800 0.031 0.000 2.684 52 G HA2 -0.470 3.490 3.960 -0.000 0.000 0.342 52 G HA3 -0.470 3.490 3.960 -0.000 0.000 0.342 52 G C 1.148 176.062 174.900 0.024 0.000 1.316 52 G CA 2.235 47.348 45.100 0.022 0.000 0.994 52 G HN 1.096 nan 8.290 nan 0.000 0.541 53 S N 0.019 115.724 115.700 0.008 0.000 2.356 53 S HA -0.127 4.343 4.470 -0.000 0.000 0.223 53 S C 2.217 176.824 174.600 0.013 0.000 1.032 53 S CA 1.874 60.082 58.200 0.013 0.000 1.005 53 S CB -0.399 62.802 63.200 0.000 0.000 0.867 53 S HN 0.719 nan 8.310 nan 0.000 0.449 54 R N 1.442 121.926 120.500 -0.027 0.000 2.117 54 R HA -0.013 4.327 4.340 -0.000 0.000 0.243 54 R C 2.397 178.740 176.300 0.072 0.000 1.143 54 R CA 1.460 57.538 56.100 -0.036 0.000 0.968 54 R CB -0.293 29.856 30.300 -0.251 0.000 0.863 54 R HN 0.444 nan 8.270 nan 0.000 0.444 55 K N -0.963 119.489 120.400 0.087 0.000 2.293 55 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 55 K C 1.550 178.212 176.600 0.102 0.000 1.045 55 K CA 1.325 57.685 56.287 0.122 0.000 0.933 55 K CB -0.117 32.443 32.500 0.101 0.000 0.736 55 K HN 0.354 nan 8.250 nan 0.000 0.463 56 G N 0.307 109.156 108.800 0.081 0.000 3.088 56 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.217 56 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.217 56 G C 0.170 175.102 174.900 0.053 0.000 1.159 56 G CA -0.214 44.921 45.100 0.058 0.000 0.760 56 G HN 0.082 nan 8.290 nan 0.000 0.550 57 T N 3.011 117.621 114.554 0.093 0.000 2.884 57 T HA 0.218 4.568 4.350 -0.000 0.000 0.298 57 T C -0.851 173.921 174.700 0.119 0.000 0.998 57 T CA -0.916 61.253 62.100 0.115 0.000 1.124 57 T CB 2.271 71.249 68.868 0.185 0.000 0.931 57 T HN -0.012 nan 8.240 nan 0.000 0.531 58 P HA -0.219 nan 4.420 nan 0.000 0.215 58 P C 1.367 178.749 177.300 0.137 0.000 1.157 58 P CA 1.264 64.416 63.100 0.086 0.000 0.868 58 P CB -0.101 31.639 31.700 0.066 0.000 0.788 59 Y N 1.375 121.703 120.300 0.047 0.000 2.219 59 Y HA -0.269 4.281 4.550 -0.000 0.000 0.283 59 Y C 2.362 178.284 175.900 0.036 0.000 1.191 59 Y CA 1.377 59.505 58.100 0.048 0.000 1.199 59 Y CB -1.305 37.206 38.460 0.086 0.000 0.972 59 Y HN -0.014 nan 8.280 nan 0.000 0.527 60 A N 0.432 123.268 122.820 0.027 0.000 1.823 60 A HA 0.047 4.367 4.320 -0.000 0.000 0.214 60 A C 2.552 180.085 177.584 -0.084 0.000 1.225 60 A CA 1.932 53.913 52.037 -0.094 0.000 0.604 60 A CB -1.706 17.358 19.000 0.107 0.000 0.878 60 A HN 0.635 nan 8.150 nan 0.000 0.450 61 A N -0.637 122.182 122.820 -0.002 0.000 1.985 61 A HA -0.369 3.951 4.320 -0.000 0.000 0.223 61 A C 2.203 179.774 177.584 -0.021 0.000 1.189 61 A CA 2.567 54.604 52.037 0.001 0.000 0.658 61 A CB -0.845 18.163 19.000 0.014 0.000 0.820 61 A HN 0.760 nan 8.150 nan 0.000 0.464 62 Q N -0.482 119.301 119.800 -0.029 0.000 1.916 62 Q HA -0.092 4.248 4.340 -0.000 0.000 0.203 62 Q C 1.869 177.811 176.000 -0.096 0.000 0.983 62 Q CA 1.557 57.339 55.803 -0.034 0.000 0.846 62 Q CB -0.321 28.426 28.738 0.015 0.000 0.909 62 Q HN 0.637 nan 8.270 nan 0.000 0.427 63 L N 0.629 121.723 121.223 -0.215 0.000 2.563 63 L HA -0.218 4.122 4.340 -0.000 0.000 0.230 63 L C 2.117 178.875 176.870 -0.187 0.000 1.162 63 L CA 0.651 55.326 54.840 -0.275 0.000 0.812 63 L CB -0.588 41.148 42.059 -0.538 0.000 0.935 63 L HN 0.377 nan 8.230 nan 0.000 0.451 64 A N -0.074 122.672 122.820 -0.123 0.000 1.884 64 A HA 0.162 4.482 4.320 -0.000 0.000 0.212 64 A C 2.542 180.101 177.584 -0.041 0.000 1.265 64 A CA 0.775 52.771 52.037 -0.068 0.000 0.626 64 A CB -0.684 18.303 19.000 -0.022 0.000 0.943 64 A HN 0.271 nan 8.150 nan 0.000 0.466 65 A N 0.169 122.976 122.820 -0.022 0.000 2.054 65 A HA -0.145 4.175 4.320 -0.000 0.000 0.223 65 A C 2.043 179.612 177.584 -0.026 0.000 1.169 65 A CA 1.732 53.763 52.037 -0.009 0.000 0.655 65 A CB -0.833 18.165 19.000 -0.002 0.000 0.812 65 A HN 0.512 nan 8.150 nan 0.000 0.462 66 L N -0.952 120.244 121.223 -0.045 0.000 1.925 66 L HA -0.178 4.162 4.340 -0.000 0.000 0.214 66 L C 2.506 179.341 176.870 -0.059 0.000 1.091 66 L CA 1.616 56.426 54.840 -0.050 0.000 0.768 66 L CB -1.116 40.904 42.059 -0.065 0.000 0.887 66 L HN 0.460 nan 8.230 nan 0.000 0.433 67 D N 0.413 120.767 120.400 -0.078 0.000 2.200 67 D HA -0.308 4.332 4.640 -0.000 0.000 0.192 67 D C 1.945 178.186 176.300 -0.097 0.000 1.008 67 D CA 1.981 55.925 54.000 -0.093 0.000 0.872 67 D CB 0.233 40.967 40.800 -0.110 0.000 0.923 67 D HN 0.377 nan 8.370 nan 0.000 0.447 68 A N 1.134 123.909 122.820 -0.074 0.000 1.852 68 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 68 A C 2.550 180.091 177.584 -0.071 0.000 1.215 68 A CA 3.477 55.477 52.037 -0.062 0.000 0.641 68 A CB -1.288 17.704 19.000 -0.013 0.000 0.838 68 A HN 0.434 nan 8.150 nan 0.000 0.450 69 A N -0.473 122.318 122.820 -0.048 0.000 1.872 69 A HA -0.046 4.274 4.320 -0.000 0.000 0.214 69 A C 2.014 179.572 177.584 -0.043 0.000 1.187 69 A CA 2.363 54.376 52.037 -0.041 0.000 0.614 69 A CB -0.523 18.461 19.000 -0.026 0.000 0.826 69 A HN 0.625 nan 8.150 nan 0.000 0.442 70 K N 0.555 120.928 120.400 -0.045 0.000 2.117 70 K HA -0.268 4.052 4.320 -0.000 0.000 0.215 70 K C 1.757 178.331 176.600 -0.043 0.000 1.053 70 K CA 2.537 58.799 56.287 -0.042 0.000 0.935 70 K CB -0.375 32.094 32.500 -0.052 0.000 0.719 70 K HN 0.501 nan 8.250 nan 0.000 0.460 71 K N -0.371 119.983 120.400 -0.076 0.000 1.974 71 K HA 0.019 4.339 4.320 -0.000 0.000 0.211 71 K C 2.262 178.816 176.600 -0.076 0.000 1.039 71 K CA 1.093 57.322 56.287 -0.097 0.000 0.947 71 K CB -0.582 31.806 32.500 -0.187 0.000 0.735 71 K HN 0.275 nan 8.250 nan 0.000 0.441 72 A N 1.900 124.651 122.820 -0.116 0.000 2.001 72 A HA -0.298 4.022 4.320 -0.000 0.000 0.224 72 A C 2.161 179.760 177.584 0.025 0.000 1.203 72 A CA 2.144 54.135 52.037 -0.076 0.000 0.667 72 A CB -0.679 18.283 19.000 -0.063 0.000 0.823 72 A HN 0.253 nan 8.150 nan 0.000 0.473 73 M N -0.997 118.612 119.600 0.015 0.000 2.065 73 M HA -0.175 4.305 4.480 -0.000 0.000 0.259 73 M C 2.540 178.879 176.300 0.066 0.000 1.071 73 M CA 1.853 57.172 55.300 0.031 0.000 1.109 73 M CB -1.599 31.007 32.600 0.009 0.000 1.313 73 M HN 0.509 nan 8.290 nan 0.000 0.408 74 A N -1.278 121.589 122.820 0.079 0.000 2.194 74 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 74 A C 1.274 178.956 177.584 0.164 0.000 1.162 74 A CA 1.220 53.317 52.037 0.100 0.000 0.674 74 A CB -0.975 18.086 19.000 0.102 0.000 0.789 74 A HN 0.536 nan 8.150 nan 0.000 0.470 75 Y N 0.104 120.387 120.300 -0.029 0.000 2.645 75 Y HA 0.383 4.933 4.550 -0.000 0.000 0.307 75 Y C 1.359 177.246 175.900 -0.020 0.000 1.151 75 Y CA -0.484 57.601 58.100 -0.025 0.000 1.291 75 Y CB -0.447 37.997 38.460 -0.027 0.000 1.135 75 Y HN 0.408 nan 8.280 nan 0.000 0.523 76 G N 1.837 110.678 108.800 0.068 0.000 2.460 76 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.259 76 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.259 76 G C -0.580 174.347 174.900 0.045 0.000 0.959 76 G CA 0.093 45.211 45.100 0.030 0.000 1.330 76 G HN 0.216 nan 8.290 nan 0.000 0.451 77 M N 0.911 120.534 119.600 0.038 0.000 2.464 77 M HA 0.680 5.160 4.480 -0.000 0.000 0.308 77 M C 0.421 176.728 176.300 0.012 0.000 1.127 77 M CA -0.745 54.572 55.300 0.027 0.000 0.913 77 M CB 1.807 34.423 32.600 0.028 0.000 1.689 77 M HN 0.336 nan 8.290 nan 0.000 0.445 78 Q N 0.878 120.681 119.800 0.005 0.000 2.013 78 Q HA 0.362 4.702 4.340 -0.000 0.000 0.158 78 Q C -0.080 175.918 176.000 -0.004 0.000 0.517 78 Q CA 0.326 56.129 55.803 0.001 0.000 0.753 78 Q CB -0.332 28.406 28.738 0.000 0.000 1.005 78 Q HN 0.792 nan 8.270 nan 0.000 0.393 79 S N 1.618 117.315 115.700 -0.006 0.000 2.601 79 S HA 0.512 4.982 4.470 -0.000 0.000 0.271 79 S C 0.146 174.736 174.600 -0.016 0.000 1.305 79 S CA -0.424 57.770 58.200 -0.010 0.000 1.022 79 S CB 1.311 64.505 63.200 -0.009 0.000 0.940 79 S HN 0.309 nan 8.310 nan 0.000 0.525 80 V N -0.816 119.085 119.914 -0.022 0.000 2.559 80 V HA 0.481 4.601 4.120 -0.000 0.000 0.289 80 V C -1.527 174.542 176.094 -0.042 0.000 1.036 80 V CA -1.007 61.272 62.300 -0.035 0.000 0.887 80 V CB 0.766 32.571 31.823 -0.031 0.000 1.022 80 V HN 0.778 nan 8.190 nan 0.000 0.442 81 D N 3.659 124.022 120.400 -0.061 0.000 2.371 81 D HA 0.469 5.109 4.640 -0.000 0.000 0.256 81 D C -0.066 176.180 176.300 -0.090 0.000 1.193 81 D CA 0.373 54.335 54.000 -0.064 0.000 0.881 81 D CB 1.765 42.520 40.800 -0.075 0.000 1.143 81 D HN 0.552 nan 8.370 nan 0.000 0.473 82 V N 4.591 124.479 119.914 -0.043 0.000 2.384 82 V HA 0.423 4.543 4.120 -0.000 0.000 0.287 82 V C 0.096 176.213 176.094 0.038 0.000 1.020 82 V CA -0.633 61.656 62.300 -0.019 0.000 0.850 82 V CB 1.055 32.880 31.823 0.004 0.000 0.987 82 V HN 0.443 nan 8.190 nan 0.000 0.436 83 I N 5.903 126.537 120.570 0.107 0.000 2.499 83 I HA 0.575 4.745 4.170 -0.000 0.000 0.288 83 I C -0.435 175.850 176.117 0.281 0.000 1.048 83 I CA -0.903 60.532 61.300 0.226 0.000 1.062 83 I CB 2.243 40.474 38.000 0.386 0.000 1.238 83 I HN 0.503 nan 8.210 nan 0.000 0.426 84 V N 3.726 123.734 119.914 0.157 0.000 2.769 84 V HA 0.747 4.867 4.120 -0.000 0.000 0.312 84 V C -0.561 175.574 176.094 0.069 0.000 1.058 84 V CA -0.624 61.743 62.300 0.113 0.000 0.952 84 V CB 2.091 33.953 31.823 0.065 0.000 1.019 84 V HN 0.795 nan 8.190 nan 0.000 0.445 85 R N 1.757 122.283 120.500 0.043 0.000 2.740 85 R HA 0.812 5.152 4.340 -0.000 0.000 0.273 85 R C 0.186 176.455 176.300 -0.051 0.000 0.998 85 R CA -0.175 55.935 56.100 0.016 0.000 0.900 85 R CB 1.997 32.325 30.300 0.046 0.000 1.223 85 R HN 1.756 nan 8.270 nan 0.000 0.466 86 G N 0.556 109.329 108.800 -0.046 0.000 2.545 86 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 86 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 86 G C -0.880 173.981 174.900 -0.065 0.000 1.314 86 G CA -0.322 44.730 45.100 -0.079 0.000 0.906 86 G HN 0.661 nan 8.290 nan 0.000 0.563 87 T N -0.781 113.714 114.554 -0.098 0.000 2.840 87 T HA 0.877 5.227 4.350 -0.000 0.000 0.317 87 T C 0.238 174.774 174.700 -0.273 0.000 1.401 87 T CA 0.617 62.630 62.100 -0.144 0.000 1.028 87 T CB 1.667 70.465 68.868 -0.117 0.000 1.317 87 T HN 2.532 nan 8.240 nan 0.000 0.495 88 G N -0.517 108.117 108.800 -0.277 0.000 2.320 88 G HA2 0.599 4.559 3.960 -0.000 0.000 0.296 88 G HA3 0.599 4.559 3.960 -0.000 0.000 0.296 88 G C 0.432 175.215 174.900 -0.196 0.000 1.306 88 G CA 0.190 45.100 45.100 -0.316 0.000 0.836 88 G HN 0.859 nan 8.290 nan 0.000 0.517 89 A N -0.694 122.035 122.820 -0.150 0.000 1.854 89 A HA 0.361 4.681 4.320 -0.000 0.000 0.214 89 A C 2.376 179.935 177.584 -0.041 0.000 1.192 89 A CA 2.615 54.606 52.037 -0.078 0.000 0.611 89 A CB -0.900 18.075 19.000 -0.041 0.000 0.832 89 A HN 1.925 nan 8.150 nan 0.000 0.442 90 G N -1.329 107.455 108.800 -0.026 0.000 3.124 90 G HA2 0.033 3.993 3.960 -0.000 0.000 0.212 90 G HA3 0.033 3.993 3.960 -0.000 0.000 0.212 90 G C 1.352 176.241 174.900 -0.019 0.000 1.181 90 G CA 0.274 45.372 45.100 -0.004 0.000 0.803 90 G HN 0.254 nan 8.290 nan 0.000 0.529 91 R N 1.120 121.591 120.500 -0.048 0.000 2.097 91 R HA -0.134 4.206 4.340 -0.000 0.000 0.236 91 R C 2.160 178.445 176.300 -0.025 0.000 1.135 91 R CA 2.046 58.115 56.100 -0.052 0.000 0.934 91 R CB -0.469 29.781 30.300 -0.083 0.000 0.846 91 R HN 0.447 nan 8.270 nan 0.000 0.431 92 E N -0.313 119.874 120.200 -0.022 0.000 2.122 92 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 92 E C 1.935 178.535 176.600 0.001 0.000 0.977 92 E CA 0.632 57.027 56.400 -0.009 0.000 0.820 92 E CB 0.047 29.741 29.700 -0.010 0.000 0.770 92 E HN 0.197 nan 8.360 nan 0.000 0.462 93 Q N 0.048 119.850 119.800 0.004 0.000 2.135 93 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 93 Q C 2.109 178.117 176.000 0.012 0.000 0.981 93 Q CA 1.497 57.308 55.803 0.014 0.000 0.856 93 Q CB -0.583 28.171 28.738 0.027 0.000 0.902 93 Q HN 0.388 nan 8.270 nan 0.000 0.425 94 A N 0.641 123.466 122.820 0.010 0.000 2.070 94 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 94 A C 1.893 179.485 177.584 0.014 0.000 1.159 94 A CA 0.938 52.982 52.037 0.012 0.000 0.656 94 A CB -0.337 18.674 19.000 0.017 0.000 0.800 94 A HN 0.239 nan 8.150 nan 0.000 0.453 95 I N -0.638 119.940 120.570 0.012 0.000 2.235 95 I HA -0.092 4.078 4.170 -0.000 0.000 0.241 95 I C 2.436 178.559 176.117 0.010 0.000 1.085 95 I CA 1.147 62.455 61.300 0.013 0.000 1.378 95 I CB -1.532 36.475 38.000 0.011 0.000 1.076 95 I HN 0.304 nan 8.210 nan 0.000 0.415 96 R N 0.876 121.381 120.500 0.009 0.000 2.096 96 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 96 R C 2.285 178.590 176.300 0.008 0.000 1.127 96 R CA 1.375 57.480 56.100 0.009 0.000 0.968 96 R CB -0.328 29.979 30.300 0.012 0.000 0.861 96 R HN 0.364 nan 8.270 nan 0.000 0.440 97 A N 0.863 123.687 122.820 0.008 0.000 2.076 97 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 97 A C 1.867 179.449 177.584 -0.002 0.000 1.160 97 A CA 1.057 53.095 52.037 0.002 0.000 0.653 97 A CB -0.332 18.665 19.000 -0.005 0.000 0.801 97 A HN 0.212 nan 8.150 nan 0.000 0.455 98 L N -0.681 120.543 121.223 0.001 0.000 2.591 98 L HA -0.033 4.307 4.340 -0.000 0.000 0.228 98 L C 2.093 178.962 176.870 -0.001 0.000 1.133 98 L CA 0.016 54.855 54.840 -0.002 0.000 0.880 98 L CB -0.233 41.827 42.059 0.001 0.000 1.033 98 L HN 0.399 nan 8.230 nan 0.000 0.450 99 Q N 0.777 120.578 119.800 0.001 0.000 1.994 99 Q HA 0.089 4.429 4.340 -0.000 0.000 0.197 99 Q C 2.042 178.043 176.000 0.001 0.000 0.981 99 Q CA 1.216 57.020 55.803 0.001 0.000 0.838 99 Q CB -0.599 28.141 28.738 0.004 0.000 0.904 99 Q HN 0.295 nan 8.270 nan 0.000 0.460 100 A N 1.778 124.599 122.820 0.002 0.000 2.215 100 A HA -0.011 4.309 4.320 -0.000 0.000 0.208 100 A C 1.570 179.154 177.584 -0.002 0.000 1.296 100 A CA 1.025 53.063 52.037 0.002 0.000 0.918 100 A CB -0.730 18.273 19.000 0.005 0.000 0.806 100 A HN 0.390 nan 8.150 nan 0.000 0.490 101 S N -3.060 112.638 115.700 -0.004 0.000 2.511 101 S HA 0.448 4.918 4.470 -0.000 0.000 0.214 101 S C 1.436 176.032 174.600 -0.007 0.000 0.997 101 S CA 0.896 59.091 58.200 -0.007 0.000 0.908 101 S CB 0.121 63.315 63.200 -0.010 0.000 0.803 101 S HN 1.723 nan 8.310 nan 0.000 0.504 102 G N 2.324 111.121 108.800 -0.004 0.000 4.686 102 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.235 102 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.235 102 G C -0.091 174.806 174.900 -0.004 0.000 1.589 102 G CA -0.414 44.684 45.100 -0.004 0.000 1.172 102 G HN 0.499 nan 8.290 nan 0.000 0.660 103 L N 2.097 123.317 121.223 -0.005 0.000 3.595 103 L HA -0.121 4.219 4.340 -0.000 0.000 0.425 103 L C 1.224 178.091 176.870 -0.006 0.000 1.139 103 L CA 1.306 56.143 54.840 -0.006 0.000 0.733 103 L CB -0.379 41.674 42.059 -0.009 0.000 1.061 103 L HN 0.767 nan 8.230 nan 0.000 0.766 104 Q N 3.847 123.644 119.800 -0.006 0.000 2.962 104 Q HA 0.100 4.440 4.340 -0.000 0.000 0.251 104 Q C 0.004 176.000 176.000 -0.006 0.000 1.380 104 Q CA -0.359 55.441 55.803 -0.005 0.000 0.926 104 Q CB -0.055 28.680 28.738 -0.004 0.000 1.704 104 Q HN 0.567 nan 8.270 nan 0.000 0.563 105 V N 1.716 121.627 119.914 -0.006 0.000 2.726 105 V HA -0.162 3.958 4.120 -0.000 0.000 0.251 105 V C 1.111 177.202 176.094 -0.005 0.000 0.966 105 V CA 0.514 62.810 62.300 -0.006 0.000 1.185 105 V CB -0.804 31.018 31.823 -0.002 0.000 1.006 105 V HN 0.513 nan 8.190 nan 0.000 0.473 106 K N 3.908 124.303 120.400 -0.008 0.000 2.028 106 K HA 0.070 4.390 4.320 -0.000 0.000 0.211 106 K C 1.201 177.800 176.600 -0.002 0.000 1.034 106 K CA 0.904 57.188 56.287 -0.006 0.000 0.999 106 K CB -0.153 32.341 32.500 -0.010 0.000 1.060 106 K HN 0.873 nan 8.250 nan 0.000 0.451 107 S N 1.309 117.006 115.700 -0.004 0.000 2.455 107 S HA 0.250 4.720 4.470 -0.000 0.000 0.278 107 S C -0.260 174.346 174.600 0.009 0.000 1.216 107 S CA -0.522 57.680 58.200 0.004 0.000 1.055 107 S CB 0.200 63.402 63.200 0.005 0.000 0.939 107 S HN 0.219 nan 8.310 nan 0.000 0.494 108 I N 4.394 124.972 120.570 0.015 0.000 2.337 108 I HA 0.405 4.575 4.170 -0.000 0.000 0.285 108 I C -0.564 175.570 176.117 0.029 0.000 1.041 108 I CA -0.240 61.073 61.300 0.021 0.000 1.199 108 I CB 1.149 39.159 38.000 0.016 0.000 1.370 108 I HN 0.536 nan 8.210 nan 0.000 0.470 109 V N 4.608 124.548 119.914 0.043 0.000 2.760 109 V HA 0.380 4.500 4.120 -0.000 0.000 0.309 109 V C -0.780 175.351 176.094 0.061 0.000 1.077 109 V CA -0.852 61.477 62.300 0.048 0.000 0.910 109 V CB 2.542 34.397 31.823 0.052 0.000 1.008 109 V HN 0.577 nan 8.190 nan 0.000 0.424 110 D N 2.163 122.592 120.400 0.047 0.000 2.249 110 D HA 0.386 5.026 4.640 -0.000 0.000 0.246 110 D C -0.474 175.853 176.300 0.045 0.000 1.114 110 D CA -0.028 53.999 54.000 0.045 0.000 0.854 110 D CB 1.415 42.231 40.800 0.027 0.000 1.132 110 D HN 0.572 nan 8.370 nan 0.000 0.461 111 D N 2.953 123.383 120.400 0.049 0.000 3.010 111 D HA 0.121 4.761 4.640 -0.000 0.000 0.347 111 D C -0.801 175.514 176.300 0.025 0.000 1.340 111 D CA -0.415 53.608 54.000 0.038 0.000 0.858 111 D CB 0.039 40.863 40.800 0.041 0.000 1.111 111 D HN 0.205 nan 8.370 nan 0.000 0.482 112 T N 3.413 117.982 114.554 0.025 0.000 2.752 112 T HA 0.255 4.605 4.350 -0.000 0.000 0.295 112 T C -1.985 172.735 174.700 0.032 0.000 0.923 112 T CA -0.864 61.251 62.100 0.025 0.000 1.112 112 T CB 1.119 69.997 68.868 0.017 0.000 0.884 112 T HN 0.260 nan 8.240 nan 0.000 0.525 113 P HA 0.388 nan 4.420 nan 0.000 0.271 113 P C -0.958 176.377 177.300 0.058 0.000 1.218 113 P CA -0.393 62.736 63.100 0.048 0.000 0.780 113 P CB 1.057 32.784 31.700 0.044 0.000 0.901 114 V N 3.900 123.856 119.914 0.071 0.000 2.817 114 V HA 0.346 4.466 4.120 -0.000 0.000 0.303 114 V C -2.174 173.997 176.094 0.128 0.000 1.151 114 V CA -1.529 60.813 62.300 0.071 0.000 0.929 114 V CB 1.912 33.753 31.823 0.029 0.000 1.030 114 V HN 0.657 nan 8.190 nan 0.000 0.427 115 P HA 0.403 nan 4.420 nan 0.000 0.312 115 P C -0.745 176.789 177.300 0.390 0.000 1.307 115 P CA 0.158 63.411 63.100 0.254 0.000 0.738 115 P CB 0.644 32.424 31.700 0.134 0.000 1.422 116 H N -2.027 117.050 119.070 0.012 0.000 2.637 116 H HA 0.299 4.855 4.556 -0.000 0.000 0.245 116 H C -0.251 175.083 175.328 0.010 0.000 1.190 116 H CA -0.485 55.569 56.048 0.011 0.000 0.934 116 H CB -1.179 28.588 29.762 0.008 0.000 1.950 116 H HN 0.507 nan 8.280 nan 0.000 0.614 117 N N 0.146 118.912 118.700 0.110 0.000 2.792 117 N HA -0.150 4.590 4.740 -0.000 0.000 0.258 117 N C 0.559 176.107 175.510 0.065 0.000 1.118 117 N CA 0.325 53.415 53.050 0.067 0.000 0.672 117 N CB -0.891 37.626 38.487 0.049 0.000 0.913 117 N HN 0.637 nan 8.380 nan 0.000 0.562 118 G N -0.244 108.593 108.800 0.062 0.000 2.789 118 G HA2 0.189 4.149 3.960 -0.000 0.000 0.207 118 G HA3 0.189 4.149 3.960 -0.000 0.000 0.207 118 G C 0.152 175.065 174.900 0.022 0.000 1.153 118 G CA 0.655 45.777 45.100 0.038 0.000 0.847 118 G HN 0.456 nan 8.290 nan 0.000 0.615 119 C N 1.638 120.950 119.300 0.021 0.000 2.298 119 C HA 0.631 5.091 4.460 -0.000 0.000 0.323 119 C C 0.671 175.666 174.990 0.008 0.000 1.284 119 C CA -1.250 57.772 59.018 0.007 0.000 1.577 119 C CB 0.347 28.086 27.740 -0.002 0.000 2.249 119 C HN 0.596 nan 8.230 nan 0.000 0.497 120 R N 3.831 124.332 120.500 0.003 0.000 2.583 120 R HA 0.225 4.565 4.340 -0.000 0.000 0.274 120 R C -2.432 173.862 176.300 -0.010 0.000 0.998 120 R CA 0.048 56.150 56.100 0.003 0.000 1.081 120 R CB 0.141 30.440 30.300 -0.002 0.000 0.940 120 R HN 0.460 nan 8.270 nan 0.000 0.413 121 P HA 0.261 nan 4.420 nan 0.000 0.285 121 P C -1.061 176.205 177.300 -0.057 0.000 1.285 121 P CA -0.854 62.225 63.100 -0.035 0.000 0.854 121 P CB 0.767 32.490 31.700 0.038 0.000 1.180 122 K N 0.588 120.899 120.400 -0.148 0.000 2.402 122 K HA -0.072 4.248 4.320 -0.000 0.000 0.265 122 K C 1.443 178.025 176.600 -0.031 0.000 0.978 122 K CA 0.095 56.308 56.287 -0.124 0.000 0.913 122 K CB 0.299 32.665 32.500 -0.225 0.000 0.954 122 K HN 0.453 nan 8.250 nan 0.000 0.511 123 K N 2.482 122.875 120.400 -0.011 0.000 1.990 123 K HA -0.319 4.001 4.320 -0.000 0.000 0.225 123 K C 1.806 178.451 176.600 0.074 0.000 1.053 123 K CA 2.079 58.380 56.287 0.024 0.000 0.982 123 K CB -0.174 32.334 32.500 0.013 0.000 0.734 123 K HN 0.509 nan 8.250 nan 0.000 0.448 124 K N -0.467 119.990 120.400 0.096 0.000 2.008 124 K HA -0.259 4.061 4.320 -0.000 0.000 0.231 124 K C 2.122 178.879 176.600 0.263 0.000 1.031 124 K CA 2.810 59.203 56.287 0.178 0.000 0.995 124 K CB -0.434 32.224 32.500 0.264 0.000 0.747 124 K HN 0.156 nan 8.250 nan 0.000 0.447 125 F N 0.791 120.706 119.950 -0.057 0.000 2.014 125 F HA -0.139 4.388 4.527 -0.000 0.000 0.295 125 F C 2.600 178.379 175.800 -0.036 0.000 1.145 125 F CA 1.429 59.395 58.000 -0.055 0.000 1.178 125 F CB -1.339 37.628 39.000 -0.054 0.000 0.972 125 F HN 0.211 nan 8.300 nan 0.000 0.476 126 R N 1.494 122.114 120.500 0.200 0.000 2.208 126 R HA -0.287 4.053 4.340 -0.000 0.000 0.262 126 R C 2.179 178.516 176.300 0.062 0.000 1.166 126 R CA 1.880 58.036 56.100 0.093 0.000 0.987 126 R CB -0.765 29.564 30.300 0.049 0.000 0.887 126 R HN 0.152 nan 8.270 nan 0.000 0.459 127 K N 0.732 121.168 120.400 0.060 0.000 2.071 127 K HA -0.154 4.166 4.320 -0.000 0.000 0.217 127 K C 0.581 177.194 176.600 0.021 0.000 1.054 127 K CA 1.857 58.163 56.287 0.032 0.000 0.937 127 K CB -0.869 31.646 32.500 0.025 0.000 0.719 127 K HN 0.315 nan 8.250 nan 0.000 0.454 128 A N 2.123 124.954 122.820 0.018 0.000 3.076 128 A HA 0.078 4.398 4.320 -0.000 0.000 0.269 128 A C 0.540 178.133 177.584 0.015 0.000 1.916 128 A CA 0.478 52.519 52.037 0.006 0.000 1.492 128 A CB -0.655 18.340 19.000 -0.009 0.000 1.000 128 A HN 0.360 nan 8.150 nan 0.000 0.615 129 S N 0.000 115.708 115.700 0.014 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.209 58.200 0.014 0.000 1.107 129 S CB 0.000 63.207 63.200 0.012 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517