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 3ohd_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 0.000 176.602 176.600 0.003 0.000 0.988 11 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 11 K CB 0.000 32.518 32.500 0.030 0.000 1.064 12 R N 1.680 122.201 120.500 0.034 0.000 2.740 12 R HA -0.055 4.285 4.340 0.000 0.000 0.263 12 R C -0.900 175.443 176.300 0.071 0.000 0.997 12 R CA 1.230 57.356 56.100 0.043 0.000 1.108 12 R CB 0.338 30.667 30.300 0.049 0.000 0.969 12 R HN 0.338 nan 8.270 nan 0.000 0.431 13 Q N 1.864 121.699 119.800 0.059 0.000 2.284 13 Q HA 0.401 4.741 4.340 0.000 0.000 0.269 13 Q C -1.467 174.572 176.000 0.065 0.000 1.026 13 Q CA -0.842 55.010 55.803 0.081 0.000 0.831 13 Q CB 2.555 31.316 28.738 0.038 0.000 1.322 13 Q HN 0.522 nan 8.270 nan 0.000 0.419 14 V N -1.931 118.029 119.914 0.077 0.000 3.102 14 V HA 0.961 5.081 4.120 0.000 0.000 0.312 14 V C -0.371 175.754 176.094 0.051 0.000 1.135 14 V CA -0.161 62.171 62.300 0.052 0.000 1.022 14 V CB 1.704 33.554 31.823 0.045 0.000 1.056 14 V HN 0.862 nan 8.190 nan 0.000 0.436 15 A N 1.049 123.889 122.820 0.035 0.000 2.070 15 A HA 0.458 4.778 4.320 0.000 0.000 0.202 15 A C 1.379 178.975 177.584 0.019 0.000 1.277 15 A CA 0.840 52.895 52.037 0.028 0.000 0.872 15 A CB -0.110 18.903 19.000 0.022 0.000 0.933 15 A HN 1.186 nan 8.150 nan 0.000 0.475 16 S N -0.048 115.662 115.700 0.017 0.000 2.465 16 S HA 0.565 5.035 4.470 0.000 0.000 0.279 16 S C 0.391 174.998 174.600 0.011 0.000 1.201 16 S CA 0.250 58.456 58.200 0.010 0.000 1.053 16 S CB 0.520 63.725 63.200 0.008 0.000 0.953 16 S HN 0.809 nan 8.310 nan 0.000 0.488 17 G N 3.677 112.478 108.800 0.003 0.000 3.111 17 G HA2 0.664 4.624 3.960 0.000 0.000 0.158 17 G HA3 0.664 4.624 3.960 0.000 0.000 0.158 17 G C -1.075 173.812 174.900 -0.021 0.000 1.161 17 G CA -0.695 44.407 45.100 0.003 0.000 1.025 17 G HN 0.766 nan 8.290 nan 0.000 0.619 18 R N -1.397 119.083 120.500 -0.032 0.000 2.664 18 R HA 0.595 4.935 4.340 0.000 0.000 0.260 18 R C -1.733 174.495 176.300 -0.120 0.000 1.062 18 R CA -0.127 55.909 56.100 -0.107 0.000 0.902 18 R CB 1.588 31.814 30.300 -0.123 0.000 1.258 18 R HN 1.122 nan 8.270 nan 0.000 0.465 19 A N 2.497 125.180 122.820 -0.229 0.000 2.401 19 A HA 0.766 5.086 4.320 0.000 0.000 0.310 19 A C -1.898 175.512 177.584 -0.289 0.000 1.075 19 A CA -0.460 51.490 52.037 -0.145 0.000 0.746 19 A CB 1.234 20.193 19.000 -0.068 0.000 1.277 19 A HN 0.585 nan 8.150 nan 0.000 0.425 20 Y N 0.455 120.776 120.300 0.034 0.000 2.406 20 Y HA 0.580 5.130 4.550 0.000 0.000 0.340 20 Y C -0.721 175.217 175.900 0.063 0.000 0.975 20 Y CA -0.462 57.665 58.100 0.044 0.000 1.056 20 Y CB 2.198 40.685 38.460 0.044 0.000 1.210 20 Y HN 0.509 nan 8.280 nan 0.000 0.448 21 I N 2.965 123.676 120.570 0.235 0.000 2.406 21 I HA 0.261 4.431 4.170 0.000 0.000 0.290 21 I C -0.831 175.397 176.117 0.185 0.000 0.999 21 I CA -0.677 60.722 61.300 0.164 0.000 1.124 21 I CB 1.329 39.377 38.000 0.081 0.000 1.289 21 I HN 0.534 nan 8.210 nan 0.000 0.441 22 H N 4.958 124.066 119.070 0.063 0.000 2.685 22 H HA 0.719 5.275 4.556 0.000 0.000 0.307 22 H C -0.368 174.968 175.328 0.013 0.000 1.017 22 H CA -0.555 55.517 56.048 0.040 0.000 1.237 22 H CB 1.389 31.178 29.762 0.044 0.000 1.409 22 H HN 0.656 nan 8.280 nan 0.000 0.488 23 A N 4.404 127.099 122.820 -0.209 0.000 3.157 23 A HA 0.260 4.580 4.320 0.000 0.000 0.276 23 A C 0.194 177.615 177.584 -0.271 0.000 1.524 23 A CA -0.336 51.587 52.037 -0.190 0.000 1.236 23 A CB -0.403 18.479 19.000 -0.197 0.000 1.173 23 A HN 0.545 nan 8.150 nan 0.000 0.595 24 S N -0.150 115.474 115.700 -0.127 0.000 2.565 24 S HA 0.365 4.835 4.470 0.000 0.000 0.274 24 S C 0.909 175.490 174.600 -0.031 0.000 1.309 24 S CA -0.390 57.791 58.200 -0.031 0.000 1.043 24 S CB 0.085 63.376 63.200 0.152 0.000 0.939 24 S HN 0.524 nan 8.310 nan 0.000 0.504 25 Y N 3.136 123.448 120.300 0.020 0.000 2.384 25 Y HA -0.038 4.512 4.550 0.000 0.000 0.289 25 Y C 2.095 178.014 175.900 0.031 0.000 1.152 25 Y CA 0.815 58.923 58.100 0.014 0.000 1.258 25 Y CB -0.210 38.246 38.460 -0.007 0.000 0.979 25 Y HN 0.565 nan 8.280 nan 0.000 0.549 26 N N -0.490 118.336 118.700 0.210 0.000 2.254 26 N HA 0.042 4.782 4.740 0.000 0.000 0.190 26 N C -0.395 175.186 175.510 0.118 0.000 1.107 26 N CA 0.339 53.475 53.050 0.144 0.000 0.869 26 N CB 0.278 38.846 38.487 0.134 0.000 0.983 26 N HN 0.254 nan 8.380 nan 0.000 0.487 27 N N -0.992 117.779 118.700 0.118 0.000 3.452 27 N HA 0.122 4.862 4.740 0.000 0.000 0.231 27 N C -1.909 173.666 175.510 0.109 0.000 1.264 27 N CA -0.126 52.992 53.050 0.112 0.000 0.928 27 N CB 0.775 39.337 38.487 0.124 0.000 1.547 27 N HN -0.262 nan 8.380 nan 0.000 0.509 28 T N 2.105 116.719 114.554 0.100 0.000 2.856 28 T HA 0.746 5.096 4.350 0.000 0.000 0.283 28 T C -0.470 174.308 174.700 0.129 0.000 1.008 28 T CA -0.565 61.593 62.100 0.096 0.000 0.997 28 T CB 0.836 69.737 68.868 0.054 0.000 0.992 28 T HN 0.504 nan 8.240 nan 0.000 0.454 29 I N 2.063 122.733 120.570 0.167 0.000 2.680 29 I HA 0.641 4.811 4.170 0.000 0.000 0.291 29 I C -1.655 174.576 176.117 0.190 0.000 1.244 29 I CA -1.116 60.294 61.300 0.183 0.000 1.042 29 I CB 1.482 39.592 38.000 0.182 0.000 1.277 29 I HN 0.545 nan 8.210 nan 0.000 0.423 30 V N 2.740 122.758 119.914 0.173 0.000 2.604 30 V HA 0.766 4.886 4.120 0.000 0.000 0.305 30 V C -0.469 175.746 176.094 0.201 0.000 1.043 30 V CA -0.378 62.020 62.300 0.163 0.000 0.888 30 V CB 1.432 33.315 31.823 0.101 0.000 0.995 30 V HN 0.822 nan 8.190 nan 0.000 0.429 31 T N 4.935 119.619 114.554 0.217 0.000 2.848 31 T HA 0.732 5.082 4.350 0.000 0.000 0.285 31 T C -0.783 174.049 174.700 0.219 0.000 0.995 31 T CA -0.397 61.845 62.100 0.236 0.000 0.970 31 T CB 0.890 69.874 68.868 0.193 0.000 0.976 31 T HN 0.681 nan 8.240 nan 0.000 0.441 32 I N 4.676 125.336 120.570 0.149 0.000 2.377 32 I HA 0.497 4.667 4.170 0.000 0.000 0.293 32 I C 0.791 176.963 176.117 0.091 0.000 0.987 32 I CA -0.732 60.626 61.300 0.096 0.000 1.185 32 I CB 1.953 39.966 38.000 0.022 0.000 1.341 32 I HN 0.690 nan 8.210 nan 0.000 0.455 33 T N 0.335 114.955 114.554 0.110 0.000 2.858 33 T HA 0.527 4.877 4.350 0.000 0.000 0.285 33 T C -0.626 174.114 174.700 0.066 0.000 1.052 33 T CA -0.950 61.213 62.100 0.106 0.000 1.009 33 T CB 1.853 70.839 68.868 0.197 0.000 1.241 33 T HN 0.552 nan 8.240 nan 0.000 0.542 34 D N -0.358 120.078 120.400 0.061 0.000 2.433 34 D HA 0.360 5.000 4.640 0.000 0.000 0.255 34 D C -2.114 174.218 176.300 0.054 0.000 1.226 34 D CA -2.326 51.703 54.000 0.048 0.000 1.015 34 D CB -0.429 40.397 40.800 0.044 0.000 1.091 34 D HN 0.250 nan 8.370 nan 0.000 0.527 35 P HA 0.043 nan 4.420 nan 0.000 0.242 35 P C -0.076 177.252 177.300 0.047 0.000 1.197 35 P CA 0.642 63.764 63.100 0.036 0.000 0.765 35 P CB 0.204 31.918 31.700 0.023 0.000 0.936 36 D N -1.587 118.843 120.400 0.050 0.000 2.327 36 D HA 0.138 4.778 4.640 0.000 0.000 0.205 36 D C 1.786 178.122 176.300 0.062 0.000 0.989 36 D CA 1.231 55.259 54.000 0.047 0.000 0.873 36 D CB -0.134 40.687 40.800 0.034 0.000 0.955 36 D HN 0.143 nan 8.370 nan 0.000 0.515 37 G N 0.035 108.887 108.800 0.087 0.000 2.255 37 G HA2 -0.215 3.745 3.960 0.000 0.000 0.196 37 G HA3 -0.215 3.745 3.960 0.000 0.000 0.196 37 G C 0.040 174.979 174.900 0.065 0.000 0.998 37 G CA -0.551 44.616 45.100 0.111 0.000 0.656 37 G HN 0.208 nan 8.290 nan 0.000 0.490 38 N N 2.974 121.701 118.700 0.045 0.000 2.406 38 N HA 0.297 5.037 4.740 0.000 0.000 0.265 38 N C -2.794 172.737 175.510 0.034 0.000 1.203 38 N CA -0.691 52.374 53.050 0.025 0.000 0.945 38 N CB 0.979 39.479 38.487 0.022 0.000 1.165 38 N HN 0.161 nan 8.380 nan 0.000 0.485 39 P HA -0.016 nan 4.420 nan 0.000 0.261 39 P C 0.762 178.074 177.300 0.020 0.000 1.183 39 P CA 0.010 63.135 63.100 0.040 0.000 0.761 39 P CB 0.654 32.371 31.700 0.028 0.000 0.785 40 I N 0.925 121.487 120.570 -0.014 0.000 2.628 40 I HA 0.088 4.258 4.170 0.000 0.000 0.255 40 I C 0.973 176.956 176.117 -0.222 0.000 1.119 40 I CA 1.430 62.652 61.300 -0.131 0.000 1.448 40 I CB -0.858 37.039 38.000 -0.172 0.000 1.133 40 I HN 0.270 nan 8.210 nan 0.000 0.438 41 T N 1.047 115.534 114.554 -0.111 0.000 2.739 41 T HA 0.491 4.841 4.350 0.000 0.000 0.303 41 T C -1.710 173.059 174.700 0.114 0.000 1.389 41 T CA -0.555 61.502 62.100 -0.071 0.000 1.001 41 T CB 2.776 71.493 68.868 -0.251 0.000 1.436 41 T HN 0.318 nan 8.240 nan 0.000 0.500 42 W N -0.289 120.967 121.300 -0.074 0.000 3.042 42 W HA 0.853 5.513 4.660 0.000 0.000 0.342 42 W C -1.303 175.193 176.519 -0.039 0.000 1.240 42 W CA -0.927 56.392 57.345 -0.044 0.000 1.166 42 W CB 0.918 30.352 29.460 -0.044 0.000 1.469 42 W HN 0.786 nan 8.180 nan 0.000 0.579 43 S N 0.482 116.215 115.700 0.055 0.000 2.611 43 S HA 0.745 5.215 4.470 0.000 0.000 0.268 43 S C -1.160 173.524 174.600 0.138 0.000 1.156 43 S CA 0.106 58.209 58.200 -0.162 0.000 0.817 43 S CB 1.256 64.306 63.200 -0.250 0.000 1.122 43 S HN 1.167 nan 8.310 nan 0.000 0.466 44 S N 0.018 115.763 115.700 0.074 0.000 2.615 44 S HA 0.589 5.059 4.470 0.000 0.000 0.269 44 S C 0.946 175.583 174.600 0.061 0.000 1.161 44 S CA -0.164 58.116 58.200 0.132 0.000 0.817 44 S CB 0.586 63.934 63.200 0.247 0.000 1.131 44 S HN 1.337 nan 8.310 nan 0.000 0.467 45 G N 0.104 108.951 108.800 0.078 0.000 2.470 45 G HA2 0.142 4.102 3.960 0.000 0.000 0.220 45 G HA3 0.142 4.102 3.960 0.000 0.000 0.220 45 G C 1.138 176.083 174.900 0.074 0.000 1.121 45 G CA 0.822 45.963 45.100 0.069 0.000 0.766 45 G HN 1.221 nan 8.290 nan 0.000 0.553 46 G N 0.374 109.227 108.800 0.088 0.000 2.430 46 G HA2 -0.034 3.926 3.960 0.000 0.000 0.216 46 G HA3 -0.034 3.926 3.960 0.000 0.000 0.216 46 G C 1.420 176.339 174.900 0.031 0.000 1.146 46 G CA 0.955 46.105 45.100 0.083 0.000 0.793 46 G HN 0.351 nan 8.290 nan 0.000 0.537 47 V N 1.732 121.643 119.914 -0.004 0.000 3.623 47 V HA 0.099 4.219 4.120 0.000 0.000 0.274 47 V C 1.408 177.429 176.094 -0.122 0.000 1.244 47 V CA -0.003 62.243 62.300 -0.091 0.000 1.182 47 V CB -1.010 30.673 31.823 -0.232 0.000 0.925 47 V HN 0.162 nan 8.190 nan 0.000 0.462 48 I N 1.350 121.854 120.570 -0.110 0.000 6.424 48 I HA 0.436 4.606 4.170 0.000 0.000 0.182 48 I C 1.985 178.014 176.117 -0.146 0.000 0.947 48 I CA 0.873 62.066 61.300 -0.177 0.000 1.981 48 I CB -0.775 37.053 38.000 -0.288 0.000 1.368 48 I HN 0.177 nan 8.210 nan 0.000 0.516 49 G N -1.090 107.579 108.800 -0.218 0.000 3.274 49 G HA2 0.146 4.106 3.960 0.000 0.000 0.250 49 G HA3 0.146 4.106 3.960 0.000 0.000 0.250 49 G C 0.010 174.962 174.900 0.086 0.000 1.024 49 G CA -0.042 45.006 45.100 -0.087 0.000 0.840 49 G HN 0.336 nan 8.290 nan 0.000 0.522 50 Y N 1.191 121.507 120.300 0.026 0.000 2.404 50 Y HA 0.346 4.896 4.550 0.000 0.000 0.344 50 Y C 0.537 176.460 175.900 0.038 0.000 0.995 50 Y CA -0.465 57.658 58.100 0.039 0.000 1.201 50 Y CB 1.052 39.540 38.460 0.047 0.000 1.151 50 Y HN -0.118 nan 8.280 nan 0.000 0.517 51 K N 3.945 124.467 120.400 0.203 0.000 2.687 51 K HA 0.518 4.838 4.320 0.000 0.000 0.197 51 K C -0.354 176.298 176.600 0.087 0.000 1.049 51 K CA -0.166 56.194 56.287 0.122 0.000 1.030 51 K CB 0.291 32.849 32.500 0.097 0.000 1.261 51 K HN 0.928 nan 8.250 nan 0.000 0.565 52 G N 0.106 108.952 108.800 0.078 0.000 2.609 52 G HA2 -0.087 3.873 3.960 0.000 0.000 0.082 52 G HA3 -0.087 3.873 3.960 0.000 0.000 0.082 52 G C 0.103 175.033 174.900 0.049 0.000 1.075 52 G CA 0.049 45.180 45.100 0.051 0.000 1.172 52 G HN 0.270 nan 8.290 nan 0.000 0.532 53 S N 0.117 115.834 115.700 0.028 0.000 2.503 53 S HA 0.095 4.565 4.470 0.000 0.000 0.217 53 S C 1.876 176.482 174.600 0.011 0.000 0.999 53 S CA 0.780 58.998 58.200 0.030 0.000 0.914 53 S CB -0.011 63.202 63.200 0.022 0.000 0.782 53 S HN 0.537 nan 8.310 nan 0.000 0.520 54 R N 1.802 122.286 120.500 -0.028 0.000 2.211 54 R HA -0.010 4.330 4.340 0.000 0.000 0.240 54 R C 1.930 178.227 176.300 -0.004 0.000 1.144 54 R CA 1.230 57.260 56.100 -0.116 0.000 0.992 54 R CB -0.369 29.776 30.300 -0.260 0.000 0.869 54 R HN 0.467 nan 8.270 nan 0.000 0.462 55 K N -0.123 120.324 120.400 0.079 0.000 2.217 55 K HA -0.041 4.279 4.320 0.000 0.000 0.202 55 K C 2.119 178.780 176.600 0.102 0.000 1.051 55 K CA 1.092 57.456 56.287 0.129 0.000 0.952 55 K CB -0.004 32.569 32.500 0.121 0.000 0.736 55 K HN 0.309 nan 8.250 nan 0.000 0.453 56 G N 1.133 109.979 108.800 0.076 0.000 2.448 56 G HA2 -0.119 3.841 3.960 0.000 0.000 0.218 56 G HA3 -0.119 3.841 3.960 0.000 0.000 0.218 56 G C 0.508 175.442 174.900 0.057 0.000 1.135 56 G CA 0.214 45.355 45.100 0.067 0.000 0.784 56 G HN 0.192 nan 8.290 nan 0.000 0.543 57 T N 2.724 117.314 114.554 0.060 0.000 2.923 57 T HA 0.065 4.415 4.350 0.000 0.000 0.320 57 T C -0.872 173.880 174.700 0.087 0.000 1.074 57 T CA -0.083 62.061 62.100 0.072 0.000 1.131 57 T CB 1.423 70.347 68.868 0.093 0.000 1.058 57 T HN 0.082 nan 8.240 nan 0.000 0.535 58 P HA -0.154 nan 4.420 nan 0.000 0.215 58 P C 1.351 178.727 177.300 0.128 0.000 1.157 58 P CA 1.140 64.290 63.100 0.084 0.000 0.863 58 P CB -0.116 31.629 31.700 0.076 0.000 0.787 59 Y N 1.849 122.186 120.300 0.063 0.000 2.081 59 Y HA -0.249 4.301 4.550 0.000 0.000 0.280 59 Y C 2.606 178.587 175.900 0.135 0.000 1.163 59 Y CA 1.940 60.098 58.100 0.096 0.000 1.135 59 Y CB -1.388 37.145 38.460 0.122 0.000 0.970 59 Y HN -0.052 nan 8.280 nan 0.000 0.498 60 A N 0.601 123.469 122.820 0.080 0.000 1.892 60 A HA -0.189 4.131 4.320 0.000 0.000 0.218 60 A C 2.501 180.048 177.584 -0.060 0.000 1.188 60 A CA 2.515 54.572 52.037 0.034 0.000 0.631 60 A CB -1.665 17.503 19.000 0.280 0.000 0.822 60 A HN 0.694 nan 8.150 nan 0.000 0.447 61 A N -0.803 122.017 122.820 0.000 0.000 1.883 61 A HA -0.256 4.064 4.320 0.000 0.000 0.217 61 A C 2.215 179.772 177.584 -0.044 0.000 1.186 61 A CA 1.986 54.020 52.037 -0.005 0.000 0.624 61 A CB -0.689 18.321 19.000 0.017 0.000 0.822 61 A HN 0.715 nan 8.150 nan 0.000 0.444 62 Q N -0.347 119.416 119.800 -0.061 0.000 1.927 62 Q HA -0.226 4.114 4.340 0.000 0.000 0.210 62 Q C 2.075 177.991 176.000 -0.139 0.000 1.001 62 Q CA 1.993 57.751 55.803 -0.075 0.000 0.862 62 Q CB -0.425 28.286 28.738 -0.046 0.000 0.934 62 Q HN 0.594 nan 8.270 nan 0.000 0.420 63 L N 0.429 121.482 121.223 -0.282 0.000 2.077 63 L HA -0.379 3.961 4.340 0.000 0.000 0.231 63 L C 2.614 179.378 176.870 -0.176 0.000 1.100 63 L CA 2.008 56.674 54.840 -0.289 0.000 0.819 63 L CB -0.753 41.028 42.059 -0.463 0.000 0.913 63 L HN 0.528 nan 8.230 nan 0.000 0.446 64 A N -0.702 122.032 122.820 -0.143 0.000 1.859 64 A HA -0.313 4.007 4.320 0.000 0.000 0.217 64 A C 2.433 179.973 177.584 -0.073 0.000 1.198 64 A CA 2.478 54.459 52.037 -0.094 0.000 0.629 64 A CB -1.180 17.795 19.000 -0.041 0.000 0.830 64 A HN 0.550 nan 8.150 nan 0.000 0.446 65 A N -0.672 122.118 122.820 -0.050 0.000 1.997 65 A HA -0.111 4.209 4.320 0.000 0.000 0.221 65 A C 2.171 179.729 177.584 -0.044 0.000 1.172 65 A CA 1.743 53.761 52.037 -0.032 0.000 0.645 65 A CB -0.612 18.376 19.000 -0.020 0.000 0.813 65 A HN 0.527 nan 8.150 nan 0.000 0.454 66 L N -1.047 120.139 121.223 -0.061 0.000 1.993 66 L HA -0.145 4.195 4.340 0.000 0.000 0.206 66 L C 2.480 179.308 176.870 -0.070 0.000 1.074 66 L CA 1.635 56.439 54.840 -0.060 0.000 0.746 66 L CB -0.857 41.163 42.059 -0.065 0.000 0.896 66 L HN 0.440 nan 8.230 nan 0.000 0.435 67 D N 0.350 120.693 120.400 -0.095 0.000 2.239 67 D HA -0.223 4.417 4.640 0.000 0.000 0.202 67 D C 1.902 178.131 176.300 -0.118 0.000 0.993 67 D CA 1.448 55.381 54.000 -0.113 0.000 0.874 67 D CB 0.429 41.141 40.800 -0.147 0.000 0.922 67 D HN 0.355 nan 8.370 nan 0.000 0.464 68 A N 1.016 123.775 122.820 -0.101 0.000 1.840 68 A HA 0.099 4.419 4.320 0.000 0.000 0.214 68 A C 2.487 180.033 177.584 -0.065 0.000 1.198 68 A CA 2.022 54.005 52.037 -0.089 0.000 0.608 68 A CB -1.043 17.929 19.000 -0.046 0.000 0.839 68 A HN 0.288 nan 8.150 nan 0.000 0.443 69 A N 0.275 123.069 122.820 -0.045 0.000 1.859 69 A HA -0.285 4.035 4.320 0.000 0.000 0.218 69 A C 2.074 179.643 177.584 -0.025 0.000 1.209 69 A CA 2.941 54.960 52.037 -0.030 0.000 0.639 69 A CB -0.748 18.238 19.000 -0.024 0.000 0.835 69 A HN 0.526 nan 8.150 nan 0.000 0.450 70 K N 0.151 120.532 120.400 -0.031 0.000 2.049 70 K HA -0.236 4.084 4.320 0.000 0.000 0.219 70 K C 1.838 178.435 176.600 -0.005 0.000 1.056 70 K CA 2.538 58.812 56.287 -0.022 0.000 0.946 70 K CB -0.345 32.133 32.500 -0.037 0.000 0.723 70 K HN 0.528 nan 8.250 nan 0.000 0.453 71 K N -0.738 119.646 120.400 -0.026 0.000 2.365 71 K HA 0.016 4.336 4.320 0.000 0.000 0.199 71 K C 1.927 178.543 176.600 0.027 0.000 1.045 71 K CA 0.856 57.142 56.287 -0.001 0.000 0.962 71 K CB 0.036 32.491 32.500 -0.075 0.000 0.759 71 K HN 0.304 nan 8.250 nan 0.000 0.469 72 A N 0.923 123.735 122.820 -0.013 0.000 2.030 72 A HA 0.004 4.324 4.320 0.000 0.000 0.215 72 A C 2.046 179.676 177.584 0.076 0.000 1.164 72 A CA 0.532 52.562 52.037 -0.012 0.000 0.697 72 A CB -0.114 18.864 19.000 -0.037 0.000 0.827 72 A HN 0.064 nan 8.150 nan 0.000 0.457 73 M N -0.079 119.559 119.600 0.064 0.000 2.132 73 M HA -0.055 4.425 4.480 0.000 0.000 0.263 73 M C 1.965 178.320 176.300 0.090 0.000 1.065 73 M CA 1.549 56.886 55.300 0.061 0.000 1.122 73 M CB -1.214 31.405 32.600 0.032 0.000 1.365 73 M HN 0.408 nan 8.290 nan 0.000 0.411 74 A N -1.171 121.720 122.820 0.118 0.000 2.324 74 A HA 0.068 4.388 4.320 0.000 0.000 0.240 74 A C 0.393 178.048 177.584 0.119 0.000 1.347 74 A CA 0.239 52.330 52.037 0.090 0.000 1.036 74 A CB -0.939 18.096 19.000 0.057 0.000 0.917 74 A HN 0.513 nan 8.150 nan 0.000 0.519 75 Y N -2.153 118.144 120.300 -0.005 0.000 2.610 75 Y HA 0.366 4.916 4.550 0.000 0.000 0.254 75 Y C 1.609 177.510 175.900 0.002 0.000 1.110 75 Y CA -0.053 58.047 58.100 0.000 0.000 1.238 75 Y CB 0.896 39.358 38.460 0.005 0.000 1.322 75 Y HN 0.498 nan 8.280 nan 0.000 0.547 76 G N 0.299 109.170 108.800 0.118 0.000 2.195 76 G HA2 -0.285 3.675 3.960 0.000 0.000 0.224 76 G HA3 -0.285 3.675 3.960 0.000 0.000 0.224 76 G C 0.285 175.222 174.900 0.062 0.000 0.990 76 G CA -0.042 45.099 45.100 0.068 0.000 0.639 76 G HN 0.118 nan 8.290 nan 0.000 0.514 77 M N 1.514 121.161 119.600 0.078 0.000 2.251 77 M HA 0.468 4.949 4.480 0.000 0.000 0.343 77 M C 1.204 177.521 176.300 0.029 0.000 1.245 77 M CA 1.092 56.420 55.300 0.047 0.000 1.061 77 M CB 0.584 33.207 32.600 0.038 0.000 1.723 77 M HN 0.358 nan 8.290 nan 0.000 0.449 78 Q N 1.634 121.445 119.800 0.018 0.000 2.534 78 Q HA 0.225 4.565 4.340 0.000 0.000 0.207 78 Q C -0.246 175.756 176.000 0.002 0.000 0.735 78 Q CA 0.346 56.155 55.803 0.010 0.000 0.904 78 Q CB 0.543 29.287 28.738 0.010 0.000 1.294 78 Q HN 0.828 nan 8.270 nan 0.000 0.553 79 S N 0.878 116.579 115.700 0.001 0.000 2.509 79 S HA 0.679 5.149 4.470 0.000 0.000 0.297 79 S C -0.347 174.245 174.600 -0.013 0.000 1.118 79 S CA -0.614 57.582 58.200 -0.007 0.000 1.074 79 S CB 1.957 65.153 63.200 -0.006 0.000 1.038 79 S HN 0.205 nan 8.310 nan 0.000 0.498 80 V N -0.793 119.106 119.914 -0.024 0.000 2.733 80 V HA 0.610 4.730 4.120 0.000 0.000 0.306 80 V C -1.810 174.249 176.094 -0.058 0.000 1.084 80 V CA -0.989 61.286 62.300 -0.041 0.000 0.905 80 V CB 1.650 33.447 31.823 -0.043 0.000 1.010 80 V HN 0.810 nan 8.190 nan 0.000 0.424 81 D N 4.017 124.369 120.400 -0.080 0.000 2.468 81 D HA 0.453 5.093 4.640 0.000 0.000 0.218 81 D C 0.266 176.478 176.300 -0.147 0.000 1.155 81 D CA -0.056 53.888 54.000 -0.093 0.000 0.924 81 D CB 1.393 42.144 40.800 -0.082 0.000 1.029 81 D HN 0.592 nan 8.370 nan 0.000 0.515 82 V N 3.051 122.894 119.914 -0.117 0.000 2.763 82 V HA 0.098 4.218 4.120 0.000 0.000 0.306 82 V C 0.617 176.618 176.094 -0.155 0.000 1.059 82 V CA 0.233 62.452 62.300 -0.135 0.000 1.138 82 V CB 0.464 32.243 31.823 -0.074 0.000 0.940 82 V HN 0.474 nan 8.190 nan 0.000 0.489 83 I N 4.596 125.050 120.570 -0.194 0.000 2.571 83 I HA 0.481 4.651 4.170 0.000 0.000 0.289 83 I C -0.509 175.615 176.117 0.011 0.000 1.115 83 I CA -0.612 60.617 61.300 -0.118 0.000 1.045 83 I CB 2.126 39.995 38.000 -0.218 0.000 1.238 83 I HN 0.525 nan 8.210 nan 0.000 0.424 84 V N 3.413 123.350 119.914 0.039 0.000 3.019 84 V HA 0.781 4.901 4.120 0.000 0.000 0.317 84 V C -0.668 175.462 176.094 0.060 0.000 1.094 84 V CA -0.743 61.590 62.300 0.055 0.000 1.000 84 V CB 2.231 34.065 31.823 0.017 0.000 1.060 84 V HN 0.807 nan 8.190 nan 0.000 0.443 85 R N 0.833 121.353 120.500 0.033 0.000 2.515 85 R HA 0.684 5.024 4.340 0.000 0.000 0.278 85 R C -0.299 175.946 176.300 -0.091 0.000 1.107 85 R CA 0.032 56.130 56.100 -0.003 0.000 0.945 85 R CB 1.788 32.109 30.300 0.035 0.000 1.219 85 R HN 1.991 nan 8.270 nan 0.000 0.434 86 G N 1.369 110.119 108.800 -0.083 0.000 2.788 86 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 86 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 86 G C -0.507 174.296 174.900 -0.162 0.000 1.147 86 G CA -0.997 44.027 45.100 -0.127 0.000 0.755 86 G HN 0.455 nan 8.290 nan 0.000 0.634 87 T N 0.955 115.410 114.554 -0.165 0.000 2.934 87 T HA 0.553 4.903 4.350 0.000 0.000 0.306 87 T C 0.950 175.363 174.700 -0.479 0.000 1.042 87 T CA 1.118 63.085 62.100 -0.222 0.000 1.145 87 T CB 1.268 70.070 68.868 -0.110 0.000 0.982 87 T HN 2.035 nan 8.240 nan 0.000 0.544 88 G N 0.151 108.750 108.800 -0.336 0.000 2.658 88 G HA2 0.529 4.489 3.960 0.000 0.000 0.301 88 G HA3 0.529 4.489 3.960 0.000 0.000 0.301 88 G C 0.427 175.231 174.900 -0.160 0.000 1.481 88 G CA -0.208 44.684 45.100 -0.347 0.000 0.931 88 G HN 0.727 nan 8.290 nan 0.000 0.573 89 A N 0.513 123.266 122.820 -0.111 0.000 2.076 89 A HA 0.284 4.604 4.320 0.000 0.000 0.220 89 A C 2.060 179.634 177.584 -0.017 0.000 1.160 89 A CA 2.341 54.356 52.037 -0.037 0.000 0.653 89 A CB -0.073 18.926 19.000 -0.002 0.000 0.801 89 A HN 1.730 nan 8.150 nan 0.000 0.455 90 G N -1.973 106.812 108.800 -0.026 0.000 3.605 90 G HA2 0.191 4.151 3.960 0.000 0.000 0.277 90 G HA3 0.191 4.151 3.960 0.000 0.000 0.277 90 G C 1.191 176.083 174.900 -0.013 0.000 1.093 90 G CA -0.031 45.069 45.100 -0.002 0.000 0.821 90 G HN 0.258 nan 8.290 nan 0.000 0.532 91 R N 0.384 120.864 120.500 -0.033 0.000 2.062 91 R HA 0.031 4.371 4.340 0.000 0.000 0.226 91 R C 2.012 178.302 176.300 -0.016 0.000 1.125 91 R CA 0.963 57.042 56.100 -0.034 0.000 0.966 91 R CB 0.012 30.275 30.300 -0.060 0.000 0.861 91 R HN 0.212 nan 8.270 nan 0.000 0.433 92 E N 0.738 120.930 120.200 -0.013 0.000 2.006 92 E HA -0.139 4.211 4.350 0.000 0.000 0.192 92 E C 1.966 178.568 176.600 0.003 0.000 0.993 92 E CA 1.081 57.478 56.400 -0.004 0.000 0.808 92 E CB -0.259 29.440 29.700 -0.002 0.000 0.764 92 E HN 0.147 nan 8.360 nan 0.000 0.449 93 Q N -0.122 119.684 119.800 0.011 0.000 2.173 93 Q HA -0.190 4.150 4.340 0.000 0.000 0.208 93 Q C 2.027 178.031 176.000 0.008 0.000 0.989 93 Q CA 1.589 57.403 55.803 0.018 0.000 0.872 93 Q CB -0.488 28.270 28.738 0.034 0.000 0.909 93 Q HN 0.303 nan 8.270 nan 0.000 0.420 94 A N 0.616 123.438 122.820 0.004 0.000 1.933 94 A HA -0.165 4.155 4.320 0.000 0.000 0.218 94 A C 1.961 179.545 177.584 0.000 0.000 1.175 94 A CA 1.249 53.287 52.037 0.002 0.000 0.628 94 A CB -0.360 18.645 19.000 0.010 0.000 0.814 94 A HN 0.290 nan 8.150 nan 0.000 0.444 95 I N -0.444 120.125 120.570 -0.001 0.000 2.193 95 I HA -0.147 4.023 4.170 0.000 0.000 0.240 95 I C 2.469 178.584 176.117 -0.003 0.000 1.084 95 I CA 1.212 62.509 61.300 -0.004 0.000 1.365 95 I CB -1.699 36.297 38.000 -0.005 0.000 1.064 95 I HN 0.324 nan 8.210 nan 0.000 0.410 96 R N 1.299 121.799 120.500 0.001 0.000 2.119 96 R HA -0.183 4.157 4.340 0.000 0.000 0.246 96 R C 2.345 178.646 176.300 0.002 0.000 1.146 96 R CA 1.828 57.930 56.100 0.004 0.000 0.962 96 R CB -0.634 29.672 30.300 0.010 0.000 0.863 96 R HN 0.421 nan 8.270 nan 0.000 0.442 97 A N 1.108 123.928 122.820 -0.000 0.000 2.019 97 A HA -0.093 4.227 4.320 0.000 0.000 0.219 97 A C 1.979 179.557 177.584 -0.010 0.000 1.164 97 A CA 1.073 53.106 52.037 -0.006 0.000 0.644 97 A CB -0.354 18.636 19.000 -0.016 0.000 0.805 97 A HN 0.206 nan 8.150 nan 0.000 0.449 98 L N -0.344 120.873 121.223 -0.009 0.000 2.612 98 L HA -0.044 4.296 4.340 0.000 0.000 0.230 98 L C 2.016 178.880 176.870 -0.010 0.000 1.140 98 L CA 0.024 54.857 54.840 -0.012 0.000 0.896 98 L CB -0.222 41.828 42.059 -0.014 0.000 1.065 98 L HN 0.453 nan 8.230 nan 0.000 0.447 99 Q N 0.572 120.368 119.800 -0.007 0.000 2.123 99 Q HA 0.105 4.445 4.340 0.000 0.000 0.193 99 Q C 1.919 177.917 176.000 -0.003 0.000 0.981 99 Q CA 1.050 56.850 55.803 -0.005 0.000 0.833 99 Q CB -0.472 28.265 28.738 -0.002 0.000 0.914 99 Q HN 0.299 nan 8.270 nan 0.000 0.484 100 A N 2.057 124.876 122.820 -0.001 0.000 2.150 100 A HA 0.026 4.346 4.320 0.000 0.000 0.220 100 A C 1.637 179.219 177.584 -0.003 0.000 1.356 100 A CA 0.891 52.928 52.037 0.000 0.000 1.145 100 A CB -0.719 18.284 19.000 0.005 0.000 0.826 100 A HN 0.412 nan 8.150 nan 0.000 0.524 101 S N -2.353 113.344 115.700 -0.006 0.000 2.517 101 S HA 0.468 4.938 4.470 0.000 0.000 0.228 101 S C 1.507 176.102 174.600 -0.007 0.000 1.060 101 S CA 0.985 59.180 58.200 -0.009 0.000 0.937 101 S CB -0.028 63.165 63.200 -0.012 0.000 0.840 101 S HN 1.560 nan 8.310 nan 0.000 0.546 102 G N 0.626 109.423 108.800 -0.005 0.000 2.705 102 G HA2 -0.049 3.911 3.960 0.000 0.000 0.193 102 G HA3 -0.049 3.911 3.960 0.000 0.000 0.193 102 G C -0.139 174.760 174.900 -0.003 0.000 1.015 102 G CA -0.175 44.923 45.100 -0.003 0.000 0.743 102 G HN 0.346 nan 8.290 nan 0.000 0.476 103 L N 1.543 122.763 121.223 -0.005 0.000 2.436 103 L HA 0.480 4.820 4.340 0.000 0.000 0.265 103 L C 0.814 177.680 176.870 -0.007 0.000 1.168 103 L CA 0.027 54.864 54.840 -0.005 0.000 0.815 103 L CB 0.980 43.034 42.059 -0.009 0.000 1.109 103 L HN 0.438 nan 8.230 nan 0.000 0.462 104 Q N 1.153 120.948 119.800 -0.008 0.000 2.322 104 Q HA 0.247 4.587 4.340 0.000 0.000 0.256 104 Q C -0.071 175.920 176.000 -0.014 0.000 0.960 104 Q CA -0.534 55.264 55.803 -0.009 0.000 0.934 104 Q CB 1.192 29.926 28.738 -0.007 0.000 1.200 104 Q HN 0.528 nan 8.270 nan 0.000 0.435 105 V N 2.771 122.676 119.914 -0.015 0.000 1.907 105 V HA 0.000 4.120 4.120 0.000 0.000 0.245 105 V C 1.275 177.356 176.094 -0.021 0.000 1.731 105 V CA 0.089 62.377 62.300 -0.020 0.000 1.661 105 V CB -0.696 31.116 31.823 -0.018 0.000 1.567 105 V HN 0.808 nan 8.190 nan 0.000 0.502 106 K N 2.674 123.060 120.400 -0.022 0.000 2.169 106 K HA -0.258 4.062 4.320 0.000 0.000 0.213 106 K C 0.896 177.482 176.600 -0.023 0.000 1.050 106 K CA 2.208 58.483 56.287 -0.021 0.000 0.935 106 K CB -0.199 32.286 32.500 -0.025 0.000 0.722 106 K HN 1.195 nan 8.250 nan 0.000 0.468 107 S N -2.713 112.968 115.700 -0.031 0.000 2.656 107 S HA 0.515 4.985 4.470 0.000 0.000 0.265 107 S C -1.353 173.225 174.600 -0.037 0.000 1.132 107 S CA -0.926 57.256 58.200 -0.029 0.000 0.819 107 S CB 0.483 63.666 63.200 -0.028 0.000 1.119 107 S HN 0.036 nan 8.310 nan 0.000 0.476 108 I N 1.308 121.859 120.570 -0.031 0.000 2.607 108 I HA 0.619 4.789 4.170 0.000 0.000 0.290 108 I C -1.444 174.657 176.117 -0.026 0.000 1.129 108 I CA -0.882 60.399 61.300 -0.032 0.000 1.042 108 I CB 2.209 40.195 38.000 -0.022 0.000 1.242 108 I HN 0.624 nan 8.210 nan 0.000 0.421 109 V N 3.757 123.654 119.914 -0.029 0.000 2.733 109 V HA 0.370 4.490 4.120 0.000 0.000 0.306 109 V C -0.777 175.318 176.094 0.000 0.000 1.084 109 V CA -0.686 61.606 62.300 -0.014 0.000 0.905 109 V CB 2.427 34.241 31.823 -0.015 0.000 1.010 109 V HN 0.722 nan 8.190 nan 0.000 0.424 110 D N 2.691 123.097 120.400 0.010 0.000 2.329 110 D HA 0.275 4.915 4.640 0.000 0.000 0.232 110 D C -0.870 175.451 176.300 0.033 0.000 1.088 110 D CA -0.089 53.923 54.000 0.019 0.000 0.835 110 D CB 2.005 42.811 40.800 0.011 0.000 1.078 110 D HN 0.717 nan 8.370 nan 0.000 0.495 111 D N 2.768 123.199 120.400 0.052 0.000 2.623 111 D HA 0.081 4.721 4.640 0.000 0.000 0.252 111 D C -0.466 175.870 176.300 0.060 0.000 1.294 111 D CA -0.200 53.838 54.000 0.064 0.000 0.824 111 D CB 0.420 41.276 40.800 0.095 0.000 1.070 111 D HN 0.178 nan 8.370 nan 0.000 0.487 112 T N 2.915 117.496 114.554 0.044 0.000 2.871 112 T HA 0.143 4.493 4.350 0.000 0.000 0.296 112 T C -2.168 172.560 174.700 0.047 0.000 0.998 112 T CA -0.608 61.514 62.100 0.035 0.000 1.162 112 T CB 0.934 69.813 68.868 0.018 0.000 0.947 112 T HN 0.195 nan 8.240 nan 0.000 0.536 113 P HA 0.280 nan 4.420 nan 0.000 0.279 113 P C -0.764 176.574 177.300 0.064 0.000 1.318 113 P CA -0.336 62.795 63.100 0.052 0.000 0.819 113 P CB 0.670 32.394 31.700 0.040 0.000 0.927 114 V N 6.713 126.678 119.914 0.085 0.000 2.357 114 V HA 0.410 4.530 4.120 0.000 0.000 0.284 114 V C -2.126 174.061 176.094 0.155 0.000 1.018 114 V CA -2.337 60.026 62.300 0.106 0.000 0.841 114 V CB 1.296 33.179 31.823 0.099 0.000 0.991 114 V HN 0.450 nan 8.190 nan 0.000 0.437 115 P HA 0.336 nan 4.420 nan 0.000 0.274 115 P C -0.714 176.745 177.300 0.265 0.000 1.231 115 P CA -0.203 62.958 63.100 0.102 0.000 0.790 115 P CB 0.571 32.299 31.700 0.046 0.000 0.951 116 H N 0.915 119.994 119.070 0.015 0.000 2.989 116 H HA 0.203 4.759 4.556 0.000 0.000 0.284 116 H C -0.019 175.316 175.328 0.012 0.000 1.440 116 H CA -0.674 55.382 56.048 0.013 0.000 1.209 116 H CB -1.751 28.018 29.762 0.011 0.000 1.453 116 H HN 0.539 nan 8.280 nan 0.000 0.550 117 N N -0.285 118.491 118.700 0.126 0.000 2.590 117 N HA -0.144 4.596 4.740 0.000 0.000 0.273 117 N C 0.806 176.344 175.510 0.047 0.000 1.210 117 N CA 0.204 53.297 53.050 0.071 0.000 0.676 117 N CB -0.460 38.062 38.487 0.057 0.000 0.881 117 N HN 0.686 nan 8.380 nan 0.000 0.550 118 G N -0.190 108.628 108.800 0.031 0.000 2.598 118 G HA2 0.213 4.173 3.960 0.000 0.000 0.225 118 G HA3 0.213 4.173 3.960 0.000 0.000 0.225 118 G C 0.067 174.968 174.900 0.001 0.000 1.631 118 G CA 0.323 45.428 45.100 0.008 0.000 0.821 118 G HN 0.518 nan 8.290 nan 0.000 0.610 119 C N 1.380 120.676 119.300 -0.005 0.000 2.330 119 C HA 0.638 5.098 4.460 0.000 0.000 0.344 119 C C 0.799 175.780 174.990 -0.014 0.000 1.273 119 C CA -1.018 57.991 59.018 -0.014 0.000 1.879 119 C CB 0.470 28.195 27.740 -0.026 0.000 2.376 119 C HN 0.595 nan 8.230 nan 0.000 0.534 120 R N 3.232 123.723 120.500 -0.015 0.000 2.504 120 R HA 0.138 4.478 4.340 0.000 0.000 0.291 120 R C -2.248 174.031 176.300 -0.035 0.000 0.974 120 R CA -0.233 55.858 56.100 -0.015 0.000 1.077 120 R CB 0.067 30.358 30.300 -0.014 0.000 0.926 120 R HN 0.510 nan 8.270 nan 0.000 0.407 121 P HA 0.138 nan 4.420 nan 0.000 0.279 121 P C -0.888 176.349 177.300 -0.105 0.000 1.252 121 P CA -0.594 62.454 63.100 -0.087 0.000 0.811 121 P CB 0.603 32.285 31.700 -0.030 0.000 1.035 122 K N 1.114 121.390 120.400 -0.206 0.000 2.559 122 K HA -0.129 4.191 4.320 0.000 0.000 0.279 122 K C 1.394 177.960 176.600 -0.057 0.000 0.967 122 K CA 0.508 56.698 56.287 -0.162 0.000 1.000 122 K CB 0.312 32.651 32.500 -0.268 0.000 0.890 122 K HN 0.458 nan 8.250 nan 0.000 0.501 123 K N 2.972 123.362 120.400 -0.016 0.000 2.160 123 K HA -0.236 4.084 4.320 0.000 0.000 0.206 123 K C 1.690 178.335 176.600 0.075 0.000 1.047 123 K CA 1.655 57.956 56.287 0.023 0.000 0.930 123 K CB 0.078 32.586 32.500 0.014 0.000 0.720 123 K HN 0.399 nan 8.250 nan 0.000 0.450 124 K N -0.213 120.257 120.400 0.116 0.000 1.988 124 K HA -0.188 4.132 4.320 0.000 0.000 0.221 124 K C 1.968 178.753 176.600 0.308 0.000 1.053 124 K CA 2.234 58.651 56.287 0.217 0.000 0.959 124 K CB -0.244 32.456 32.500 0.332 0.000 0.728 124 K HN 0.088 nan 8.250 nan 0.000 0.447 125 F N 0.742 120.664 119.950 -0.046 0.000 2.234 125 F HA -0.016 4.511 4.527 0.000 0.000 0.299 125 F C 2.279 178.064 175.800 -0.025 0.000 1.087 125 F CA 0.763 58.737 58.000 -0.042 0.000 1.340 125 F CB -0.881 38.096 39.000 -0.037 0.000 1.031 125 F HN 0.106 nan 8.300 nan 0.000 0.500 126 R N 1.055 121.667 120.500 0.188 0.000 2.249 126 R HA -0.160 4.180 4.340 0.000 0.000 0.230 126 R C 2.150 178.489 176.300 0.066 0.000 1.121 126 R CA 0.621 56.777 56.100 0.092 0.000 0.997 126 R CB -0.103 30.224 30.300 0.046 0.000 0.867 126 R HN 0.087 nan 8.270 nan 0.000 0.465 127 K N 0.677 121.116 120.400 0.064 0.000 2.071 127 K HA -0.163 4.157 4.320 0.000 0.000 0.217 127 K C 0.604 177.221 176.600 0.028 0.000 1.054 127 K CA 1.408 57.716 56.287 0.035 0.000 0.937 127 K CB -0.617 31.895 32.500 0.021 0.000 0.719 127 K HN 0.238 nan 8.250 nan 0.000 0.454 128 A N 1.996 124.836 122.820 0.032 0.000 2.526 128 A HA 0.070 4.390 4.320 0.000 0.000 0.267 128 A C 0.524 178.126 177.584 0.030 0.000 1.095 128 A CA 0.443 52.496 52.037 0.027 0.000 0.775 128 A CB 0.025 19.043 19.000 0.030 0.000 1.036 128 A HN 0.293 nan 8.150 nan 0.000 0.510 129 S N 0.000 115.713 115.700 0.021 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.212 58.200 0.019 0.000 1.107 129 S CB 0.000 63.208 63.200 0.014 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517