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 1n33_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 0.000 176.442 176.600 -0.263 0.000 0.988 11 K CA 0.000 56.020 56.287 -0.445 0.000 0.838 11 K CB 0.000 32.356 32.500 -0.240 0.000 1.064 12 R N 0.780 121.133 120.500 -0.245 0.000 2.148 12 R HA 0.063 4.403 4.340 -0.000 0.000 0.223 12 R C -0.345 175.947 176.300 -0.013 0.000 1.088 12 R CA 0.516 56.585 56.100 -0.052 0.000 0.985 12 R CB 0.079 30.417 30.300 0.065 0.000 0.880 12 R HN 0.236 nan 8.270 nan 0.000 0.451 13 Q N -0.258 119.535 119.800 -0.011 0.000 2.418 13 Q HA -0.088 4.252 4.340 -0.000 0.000 0.340 13 Q C 0.351 176.387 176.000 0.059 0.000 1.428 13 Q CA 0.805 56.623 55.803 0.024 0.000 0.874 13 Q CB -1.479 27.258 28.738 -0.001 0.000 1.094 13 Q HN 0.392 nan 8.270 nan 0.000 0.334 14 V N -2.421 117.554 119.914 0.102 0.000 3.647 14 V HA 0.483 4.603 4.120 -0.000 0.000 0.279 14 V C 1.529 177.662 176.094 0.066 0.000 1.314 14 V CA 1.688 64.041 62.300 0.088 0.000 1.125 14 V CB 0.111 31.999 31.823 0.109 0.000 0.907 14 V HN 1.134 nan 8.190 nan 0.000 0.434 15 A N 1.560 124.417 122.820 0.063 0.000 5.023 15 A HA -0.334 3.986 4.320 -0.000 0.000 0.346 15 A C 1.278 178.891 177.584 0.048 0.000 1.724 15 A CA 2.692 54.758 52.037 0.048 0.000 0.700 15 A CB -2.432 16.590 19.000 0.036 0.000 1.464 15 A HN 2.118 nan 8.150 nan 0.000 0.404 16 S N -0.015 115.710 115.700 0.042 0.000 2.687 16 S HA 0.766 5.236 4.470 -0.000 0.000 0.283 16 S C 0.381 175.008 174.600 0.045 0.000 1.170 16 S CA 0.782 59.006 58.200 0.040 0.000 1.008 16 S CB 1.577 64.797 63.200 0.033 0.000 1.026 16 S HN 2.546 nan 8.310 nan 0.000 0.541 17 G N 0.663 109.491 108.800 0.048 0.000 2.694 17 G HA2 0.583 4.543 3.960 -0.000 0.000 0.246 17 G HA3 0.583 4.543 3.960 -0.000 0.000 0.246 17 G C -1.647 173.297 174.900 0.074 0.000 1.205 17 G CA -0.963 44.171 45.100 0.057 0.000 0.891 17 G HN 0.828 nan 8.290 nan 0.000 0.515 18 R N -0.433 120.131 120.500 0.107 0.000 2.538 18 R HA 0.663 5.003 4.340 -0.000 0.000 0.292 18 R C -0.886 175.549 176.300 0.226 0.000 1.008 18 R CA -0.355 55.848 56.100 0.171 0.000 0.896 18 R CB 1.937 32.410 30.300 0.287 0.000 1.187 18 R HN 0.845 nan 8.270 nan 0.000 0.440 19 A N 3.979 126.909 122.820 0.182 0.000 2.258 19 A HA 0.482 4.802 4.320 -0.000 0.000 0.316 19 A C -1.521 176.200 177.584 0.228 0.000 1.279 19 A CA -0.344 51.805 52.037 0.187 0.000 0.876 19 A CB 0.375 19.433 19.000 0.096 0.000 1.170 19 A HN 0.621 nan 8.150 nan 0.000 0.520 20 Y N 2.150 122.467 120.300 0.028 0.000 2.328 20 Y HA 0.528 5.078 4.550 -0.000 0.000 0.337 20 Y C 0.187 176.117 175.900 0.050 0.000 1.008 20 Y CA -0.804 57.315 58.100 0.031 0.000 1.129 20 Y CB 1.379 39.851 38.460 0.019 0.000 1.185 20 Y HN 0.511 nan 8.280 nan 0.000 0.476 21 I N 3.529 124.191 120.570 0.154 0.000 2.378 21 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 21 I C -0.606 175.602 176.117 0.152 0.000 0.992 21 I CA -0.811 60.567 61.300 0.130 0.000 1.154 21 I CB 1.374 39.411 38.000 0.061 0.000 1.315 21 I HN 0.595 nan 8.210 nan 0.000 0.448 22 H N 5.925 125.031 119.070 0.061 0.000 2.410 22 H HA 0.602 5.158 4.556 -0.000 0.000 0.232 22 H C -0.294 175.053 175.328 0.031 0.000 1.535 22 H CA -0.452 55.623 56.048 0.045 0.000 1.310 22 H CB 0.449 30.236 29.762 0.042 0.000 1.518 22 H HN 0.720 nan 8.280 nan 0.000 0.545 23 A N 2.703 125.419 122.820 -0.174 0.000 2.401 23 A HA 0.570 4.890 4.320 -0.000 0.000 0.259 23 A C -0.113 177.306 177.584 -0.274 0.000 1.103 23 A CA 0.330 52.260 52.037 -0.178 0.000 0.789 23 A CB 0.151 19.076 19.000 -0.125 0.000 1.035 23 A HN 0.757 nan 8.150 nan 0.000 0.491 24 S N 0.660 116.243 115.700 -0.195 0.000 2.790 24 S HA 0.532 5.002 4.470 -0.000 0.000 0.292 24 S C -0.109 174.427 174.600 -0.108 0.000 1.197 24 S CA -0.421 57.706 58.200 -0.121 0.000 0.851 24 S CB 0.225 63.400 63.200 -0.041 0.000 1.217 24 S HN 0.468 nan 8.310 nan 0.000 0.526 25 Y N 0.861 121.163 120.300 0.002 0.000 2.517 25 Y HA 0.301 4.851 4.550 0.000 0.000 0.281 25 Y C 1.899 177.808 175.900 0.016 0.000 1.125 25 Y CA 0.358 58.462 58.100 0.007 0.000 1.283 25 Y CB -0.055 38.412 38.460 0.010 0.000 1.042 25 Y HN 0.506 nan 8.280 nan 0.000 0.547 26 N N -0.064 118.736 118.700 0.166 0.000 2.220 26 N HA 0.074 4.814 4.740 -0.000 0.000 0.195 26 N C -0.410 175.150 175.510 0.083 0.000 1.123 26 N CA 0.345 53.465 53.050 0.117 0.000 0.874 26 N CB 0.345 38.906 38.487 0.123 0.000 0.995 26 N HN 0.350 nan 8.380 nan 0.000 0.498 27 N N -1.595 117.146 118.700 0.070 0.000 4.173 27 N HA 0.083 4.823 4.740 -0.000 0.000 0.218 27 N C -2.017 173.529 175.510 0.061 0.000 1.312 27 N CA -0.242 52.851 53.050 0.071 0.000 0.834 27 N CB 0.347 38.896 38.487 0.102 0.000 1.467 27 N HN -0.233 nan 8.380 nan 0.000 0.468 28 T N 1.276 115.876 114.554 0.078 0.000 2.906 28 T HA 0.746 5.096 4.350 -0.000 0.000 0.295 28 T C -1.045 173.734 174.700 0.131 0.000 1.075 28 T CA -0.591 61.555 62.100 0.077 0.000 1.005 28 T CB 0.962 69.856 68.868 0.043 0.000 1.136 28 T HN 0.675 nan 8.240 nan 0.000 0.498 29 I N 0.111 120.776 120.570 0.158 0.000 2.667 29 I HA 0.646 4.816 4.170 -0.000 0.000 0.288 29 I C -1.818 174.410 176.117 0.185 0.000 1.267 29 I CA -0.948 60.466 61.300 0.190 0.000 1.055 29 I CB 1.242 39.359 38.000 0.194 0.000 1.294 29 I HN 0.403 nan 8.210 nan 0.000 0.429 30 V N 4.590 124.614 119.914 0.185 0.000 2.612 30 V HA 0.673 4.793 4.120 -0.000 0.000 0.301 30 V C 0.276 176.491 176.094 0.202 0.000 1.046 30 V CA -0.339 62.062 62.300 0.169 0.000 0.946 30 V CB 1.642 33.540 31.823 0.125 0.000 1.003 30 V HN 0.842 nan 8.190 nan 0.000 0.459 31 T N 4.766 119.422 114.554 0.171 0.000 2.886 31 T HA 0.612 4.962 4.350 -0.000 0.000 0.292 31 T C -0.801 173.961 174.700 0.104 0.000 1.012 31 T CA -0.311 61.869 62.100 0.133 0.000 0.982 31 T CB 1.407 70.266 68.868 -0.016 0.000 1.018 31 T HN 0.331 nan 8.240 nan 0.000 0.451 32 I N 2.577 123.191 120.570 0.073 0.000 2.441 32 I HA 0.627 4.797 4.170 -0.000 0.000 0.295 32 I C 0.448 176.556 176.117 -0.014 0.000 0.994 32 I CA -0.435 60.889 61.300 0.040 0.000 1.144 32 I CB 1.608 39.616 38.000 0.013 0.000 1.314 32 I HN 0.626 nan 8.210 nan 0.000 0.445 33 T N 3.644 118.196 114.554 -0.004 0.000 2.900 33 T HA 0.400 4.750 4.350 -0.000 0.000 0.303 33 T C -0.962 173.743 174.700 0.009 0.000 1.142 33 T CA -0.694 61.384 62.100 -0.037 0.000 1.007 33 T CB 1.372 70.170 68.868 -0.118 0.000 1.156 33 T HN 0.678 nan 8.240 nan 0.000 0.490 34 D N 3.382 123.784 120.400 0.004 0.000 2.362 34 D HA 0.221 4.861 4.640 -0.000 0.000 0.238 34 D C -1.683 174.639 176.300 0.038 0.000 1.212 34 D CA -1.323 52.694 54.000 0.028 0.000 0.902 34 D CB 0.022 40.840 40.800 0.030 0.000 1.180 34 D HN 0.199 nan 8.370 nan 0.000 0.445 35 P HA -0.157 nan 4.420 nan 0.000 0.219 35 P C 0.580 177.906 177.300 0.043 0.000 1.144 35 P CA 1.439 64.567 63.100 0.046 0.000 0.806 35 P CB 0.095 31.818 31.700 0.038 0.000 0.771 36 D N -2.333 118.086 120.400 0.031 0.000 2.194 36 D HA 0.008 4.648 4.640 -0.000 0.000 0.204 36 D C 1.618 177.930 176.300 0.020 0.000 0.964 36 D CA 1.631 55.645 54.000 0.023 0.000 0.846 36 D CB -0.248 40.562 40.800 0.015 0.000 0.962 36 D HN 0.136 nan 8.370 nan 0.000 0.490 37 G N -0.640 108.166 108.800 0.010 0.000 2.480 37 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.193 37 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.193 37 G C -0.117 174.734 174.900 -0.082 0.000 1.004 37 G CA -0.237 44.849 45.100 -0.022 0.000 0.696 37 G HN 0.260 nan 8.290 nan 0.000 0.478 38 N N 3.667 122.336 118.700 -0.052 0.000 2.452 38 N HA 0.438 5.178 4.740 -0.000 0.000 0.266 38 N C -2.016 173.452 175.510 -0.071 0.000 1.209 38 N CA -0.523 52.490 53.050 -0.061 0.000 0.929 38 N CB 1.316 39.786 38.487 -0.028 0.000 1.063 38 N HN 0.297 nan 8.380 nan 0.000 0.472 39 P HA 0.037 nan 4.420 nan 0.000 0.269 39 P C 0.045 177.305 177.300 -0.067 0.000 1.215 39 P CA 0.062 63.103 63.100 -0.098 0.000 0.780 39 P CB 1.218 32.843 31.700 -0.125 0.000 0.898 40 I N 0.496 121.012 120.570 -0.090 0.000 6.128 40 I HA 0.128 4.298 4.170 -0.000 0.000 0.232 40 I C 1.539 177.556 176.117 -0.166 0.000 0.852 40 I CA 0.171 61.348 61.300 -0.205 0.000 1.894 40 I CB -0.628 37.194 38.000 -0.296 0.000 1.406 40 I HN 0.390 nan 8.210 nan 0.000 0.471 41 T N -1.095 113.336 114.554 -0.205 0.000 2.880 41 T HA 0.387 4.737 4.350 -0.000 0.000 0.279 41 T C -1.170 173.614 174.700 0.140 0.000 0.990 41 T CA -0.556 61.496 62.100 -0.080 0.000 0.938 41 T CB 1.597 70.335 68.868 -0.218 0.000 1.206 41 T HN 0.624 nan 8.240 nan 0.000 0.573 42 W N -0.785 120.458 121.300 -0.095 0.000 3.645 42 W HA 0.619 5.279 4.660 0.000 0.000 0.285 42 W C -1.191 175.302 176.519 -0.043 0.000 1.266 42 W CA -0.988 56.319 57.345 -0.062 0.000 1.212 42 W CB 0.646 30.069 29.460 -0.061 0.000 1.306 42 W HN 0.877 nan 8.180 nan 0.000 0.552 43 S N 1.380 117.125 115.700 0.074 0.000 2.753 43 S HA 0.864 5.334 4.470 -0.000 0.000 0.302 43 S C -0.473 174.215 174.600 0.147 0.000 1.104 43 S CA 0.274 58.434 58.200 -0.067 0.000 0.968 43 S CB 1.573 64.743 63.200 -0.051 0.000 1.278 43 S HN 1.519 nan 8.310 nan 0.000 0.549 44 S N -1.569 114.171 115.700 0.067 0.000 2.752 44 S HA 0.307 4.777 4.470 -0.000 0.000 0.279 44 S C 0.546 175.195 174.600 0.082 0.000 0.949 44 S CA 0.176 58.460 58.200 0.139 0.000 0.916 44 S CB -0.246 63.126 63.200 0.286 0.000 1.157 44 S HN 1.374 nan 8.310 nan 0.000 0.459 45 G N 0.712 109.582 108.800 0.118 0.000 2.535 45 G HA2 0.231 4.191 3.960 -0.000 0.000 0.218 45 G HA3 0.231 4.191 3.960 -0.000 0.000 0.218 45 G C 1.144 176.135 174.900 0.152 0.000 1.122 45 G CA 1.078 46.272 45.100 0.156 0.000 0.769 45 G HN 1.389 nan 8.290 nan 0.000 0.549 46 G N 0.055 108.929 108.800 0.124 0.000 2.510 46 G HA2 0.034 3.994 3.960 -0.000 0.000 0.212 46 G HA3 0.034 3.994 3.960 -0.000 0.000 0.212 46 G C 1.666 176.588 174.900 0.038 0.000 1.151 46 G CA 0.802 45.964 45.100 0.104 0.000 0.817 46 G HN 0.229 nan 8.290 nan 0.000 0.534 47 V N 1.807 121.732 119.914 0.019 0.000 2.250 47 V HA -0.186 3.934 4.120 -0.000 0.000 0.250 47 V C 2.124 178.152 176.094 -0.111 0.000 1.060 47 V CA 1.472 63.716 62.300 -0.094 0.000 1.030 47 V CB -0.513 31.201 31.823 -0.182 0.000 0.643 47 V HN 0.318 nan 8.190 nan 0.000 0.445 48 I N -1.051 119.448 120.570 -0.117 0.000 3.191 48 I HA 0.361 4.531 4.170 -0.000 0.000 0.210 48 I C 1.624 177.610 176.117 -0.219 0.000 1.343 48 I CA 0.469 61.655 61.300 -0.191 0.000 0.679 48 I CB -0.622 37.226 38.000 -0.253 0.000 1.798 48 I HN 0.238 nan 8.210 nan 0.000 0.943 49 G N -1.218 107.341 108.800 -0.403 0.000 2.481 49 G HA2 0.234 4.194 3.960 -0.000 0.000 0.251 49 G HA3 0.234 4.194 3.960 -0.000 0.000 0.251 49 G C -1.032 173.723 174.900 -0.241 0.000 1.492 49 G CA -0.231 44.647 45.100 -0.370 0.000 1.060 49 G HN 0.665 nan 8.290 nan 0.000 0.553 50 Y N -1.966 118.340 120.300 0.010 0.000 2.594 50 Y HA -0.161 4.389 4.550 -0.000 0.000 0.026 50 Y C 0.639 176.553 175.900 0.024 0.000 1.795 50 Y CA 0.005 58.117 58.100 0.021 0.000 1.356 50 Y CB -0.322 38.148 38.460 0.018 0.000 2.007 50 Y HN 0.390 nan 8.280 nan 0.000 0.267 51 K N 2.641 123.155 120.400 0.190 0.000 2.969 51 K HA 0.391 4.711 4.320 -0.000 0.000 0.222 51 K C 1.068 177.726 176.600 0.095 0.000 1.172 51 K CA 0.524 56.880 56.287 0.115 0.000 1.192 51 K CB 0.656 33.206 32.500 0.084 0.000 1.111 51 K HN 0.913 nan 8.250 nan 0.000 0.457 52 G N 0.079 108.942 108.800 0.105 0.000 2.561 52 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.203 52 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.203 52 G C 1.032 175.965 174.900 0.054 0.000 1.101 52 G CA 0.340 45.487 45.100 0.077 0.000 0.711 52 G HN 0.300 nan 8.290 nan 0.000 0.511 53 S N 0.264 115.986 115.700 0.036 0.000 2.341 53 S HA 0.073 4.543 4.470 -0.000 0.000 0.216 53 S C 2.436 177.004 174.600 -0.053 0.000 1.034 53 S CA 1.468 59.672 58.200 0.006 0.000 0.964 53 S CB -0.196 63.009 63.200 0.008 0.000 0.882 53 S HN 0.390 nan 8.310 nan 0.000 0.469 54 R N 1.734 122.162 120.500 -0.120 0.000 2.159 54 R HA -0.001 4.339 4.340 -0.000 0.000 0.237 54 R C 2.036 178.087 176.300 -0.415 0.000 1.131 54 R CA 0.827 56.702 56.100 -0.376 0.000 0.982 54 R CB -0.659 29.214 30.300 -0.712 0.000 0.868 54 R HN 0.506 nan 8.270 nan 0.000 0.453 55 K N 0.043 120.353 120.400 -0.150 0.000 2.189 55 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 55 K C 2.118 178.709 176.600 -0.015 0.000 1.046 55 K CA 1.631 57.921 56.287 0.005 0.000 0.928 55 K CB -0.360 32.194 32.500 0.090 0.000 0.720 55 K HN 0.361 nan 8.250 nan 0.000 0.458 56 G N 1.061 109.839 108.800 -0.037 0.000 2.404 56 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.214 56 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.214 56 G C 0.682 175.558 174.900 -0.040 0.000 1.189 56 G CA 0.574 45.661 45.100 -0.021 0.000 0.789 56 G HN 0.338 nan 8.290 nan 0.000 0.533 57 T N 2.156 116.671 114.554 -0.065 0.000 2.870 57 T HA 0.001 4.351 4.350 -0.000 0.000 0.311 57 T C -0.274 174.428 174.700 0.003 0.000 1.052 57 T CA 0.116 62.193 62.100 -0.039 0.000 1.131 57 T CB 0.951 69.785 68.868 -0.056 0.000 1.082 57 T HN 0.066 nan 8.240 nan 0.000 0.511 58 P HA -0.175 nan 4.420 nan 0.000 0.215 58 P C 1.257 178.631 177.300 0.122 0.000 1.157 58 P CA 1.312 64.445 63.100 0.053 0.000 0.868 58 P CB -0.269 31.458 31.700 0.045 0.000 0.788 59 Y N 1.905 122.211 120.300 0.010 0.000 2.002 59 Y HA -0.313 4.237 4.550 -0.000 0.000 0.268 59 Y C 2.672 178.636 175.900 0.108 0.000 1.177 59 Y CA 1.690 59.822 58.100 0.052 0.000 1.111 59 Y CB -1.554 36.941 38.460 0.058 0.000 0.952 59 Y HN -0.015 nan 8.280 nan 0.000 0.491 60 A N 0.410 123.268 122.820 0.063 0.000 1.884 60 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 60 A C 2.508 180.111 177.584 0.033 0.000 1.197 60 A CA 3.050 55.154 52.037 0.111 0.000 0.637 60 A CB -1.699 17.358 19.000 0.095 0.000 0.827 60 A HN 0.748 nan 8.150 nan 0.000 0.450 61 A N -1.121 121.720 122.820 0.036 0.000 1.969 61 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 61 A C 2.170 179.766 177.584 0.019 0.000 1.169 61 A CA 1.841 53.897 52.037 0.032 0.000 0.635 61 A CB -0.509 18.506 19.000 0.025 0.000 0.810 61 A HN 0.751 nan 8.150 nan 0.000 0.445 62 Q N -0.072 119.740 119.800 0.020 0.000 1.990 62 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 62 Q C 1.925 177.910 176.000 -0.024 0.000 0.980 62 Q CA 1.614 57.432 55.803 0.026 0.000 0.832 62 Q CB -0.339 28.457 28.738 0.097 0.000 0.897 62 Q HN 0.625 nan 8.270 nan 0.000 0.427 63 L N 0.811 121.964 121.223 -0.117 0.000 1.951 63 L HA -0.278 4.062 4.340 -0.000 0.000 0.222 63 L C 2.709 179.533 176.870 -0.076 0.000 1.078 63 L CA 1.433 56.184 54.840 -0.147 0.000 0.778 63 L CB -1.140 40.752 42.059 -0.277 0.000 0.893 63 L HN 0.412 nan 8.230 nan 0.000 0.436 64 A N 0.018 122.803 122.820 -0.058 0.000 1.944 64 A HA -0.377 3.943 4.320 -0.000 0.000 0.222 64 A C 2.490 180.076 177.584 0.002 0.000 1.237 64 A CA 2.949 54.977 52.037 -0.016 0.000 0.668 64 A CB -1.188 17.831 19.000 0.031 0.000 0.830 64 A HN 0.547 nan 8.150 nan 0.000 0.471 65 A N -0.510 122.317 122.820 0.012 0.000 1.851 65 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 65 A C 2.221 179.811 177.584 0.010 0.000 1.195 65 A CA 1.730 53.782 52.037 0.023 0.000 0.622 65 A CB -0.798 18.217 19.000 0.025 0.000 0.831 65 A HN 0.557 nan 8.150 nan 0.000 0.444 66 L N -0.417 120.805 121.223 -0.002 0.000 2.012 66 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 66 L C 2.543 179.400 176.870 -0.022 0.000 1.073 66 L CA 1.704 56.539 54.840 -0.007 0.000 0.748 66 L CB -0.936 41.118 42.059 -0.009 0.000 0.891 66 L HN 0.474 nan 8.230 nan 0.000 0.431 67 D N 0.702 121.077 120.400 -0.041 0.000 2.154 67 D HA -0.265 4.375 4.640 -0.000 0.000 0.190 67 D C 2.035 178.298 176.300 -0.061 0.000 1.003 67 D CA 2.080 56.042 54.000 -0.064 0.000 0.849 67 D CB 0.122 40.868 40.800 -0.091 0.000 0.942 67 D HN 0.305 nan 8.370 nan 0.000 0.446 68 A N 0.285 123.080 122.820 -0.041 0.000 2.014 68 A HA 0.238 4.558 4.320 -0.000 0.000 0.218 68 A C 2.387 179.962 177.584 -0.015 0.000 1.163 68 A CA 1.805 53.824 52.037 -0.031 0.000 0.652 68 A CB -0.682 18.328 19.000 0.017 0.000 0.808 68 A HN 0.357 nan 8.150 nan 0.000 0.449 69 A N 0.435 123.253 122.820 -0.003 0.000 1.841 69 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 69 A C 2.064 179.649 177.584 0.002 0.000 1.199 69 A CA 2.290 54.330 52.037 0.006 0.000 0.621 69 A CB -0.558 18.447 19.000 0.009 0.000 0.835 69 A HN 0.385 nan 8.150 nan 0.000 0.445 70 K N -0.036 120.361 120.400 -0.005 0.000 1.971 70 K HA -0.143 4.177 4.320 -0.000 0.000 0.221 70 K C 1.938 178.539 176.600 0.002 0.000 1.050 70 K CA 2.004 58.290 56.287 -0.002 0.000 0.967 70 K CB -0.480 32.013 32.500 -0.012 0.000 0.733 70 K HN 0.477 nan 8.250 nan 0.000 0.445 71 K N -0.303 120.084 120.400 -0.021 0.000 2.117 71 K HA -0.294 4.026 4.320 -0.000 0.000 0.215 71 K C 2.074 178.676 176.600 0.003 0.000 1.053 71 K CA 1.977 58.251 56.287 -0.023 0.000 0.935 71 K CB -0.388 32.060 32.500 -0.087 0.000 0.719 71 K HN 0.305 nan 8.250 nan 0.000 0.460 72 A N 0.739 123.545 122.820 -0.024 0.000 1.929 72 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 72 A C 2.070 179.693 177.584 0.064 0.000 1.176 72 A CA 1.124 53.148 52.037 -0.022 0.000 0.628 72 A CB -0.289 18.692 19.000 -0.031 0.000 0.816 72 A HN 0.152 nan 8.150 nan 0.000 0.444 73 M N -0.081 119.549 119.600 0.050 0.000 2.089 73 M HA -0.273 4.207 4.480 -0.000 0.000 0.257 73 M C 2.536 178.888 176.300 0.087 0.000 1.071 73 M CA 1.783 57.117 55.300 0.057 0.000 1.096 73 M CB -1.464 31.157 32.600 0.036 0.000 1.330 73 M HN 0.513 nan 8.290 nan 0.000 0.403 74 A N -0.150 122.733 122.820 0.106 0.000 1.870 74 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 74 A C 1.641 179.324 177.584 0.164 0.000 1.224 74 A CA 1.823 53.936 52.037 0.127 0.000 0.650 74 A CB -1.563 17.536 19.000 0.164 0.000 0.836 74 A HN 0.529 nan 8.150 nan 0.000 0.454 75 Y N 0.465 120.765 120.300 0.000 0.000 2.766 75 Y HA 0.200 4.750 4.550 -0.000 0.000 0.341 75 Y C 1.886 177.790 175.900 0.006 0.000 1.217 75 Y CA 0.502 58.604 58.100 0.004 0.000 1.289 75 Y CB -1.097 37.368 38.460 0.008 0.000 1.060 75 Y HN 0.605 nan 8.280 nan 0.000 0.496 76 G N -1.278 107.593 108.800 0.118 0.000 2.162 76 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 76 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 76 G C 0.358 175.302 174.900 0.074 0.000 0.976 76 G CA -0.065 45.077 45.100 0.071 0.000 0.655 76 G HN 0.107 nan 8.290 nan 0.000 0.533 77 M N 0.451 120.108 119.600 0.094 0.000 2.338 77 M HA 0.103 4.583 4.480 -0.000 0.000 0.360 77 M C 1.459 177.788 176.300 0.048 0.000 1.547 77 M CA 1.044 56.385 55.300 0.069 0.000 1.001 77 M CB 0.437 33.074 32.600 0.061 0.000 2.008 77 M HN 0.521 nan 8.290 nan 0.000 0.464 78 Q N 0.978 120.803 119.800 0.041 0.000 2.532 78 Q HA 0.176 4.516 4.340 -0.000 0.000 0.247 78 Q C 0.185 176.203 176.000 0.028 0.000 0.872 78 Q CA 0.201 56.023 55.803 0.032 0.000 0.963 78 Q CB 1.067 29.822 28.738 0.028 0.000 1.159 78 Q HN 0.735 nan 8.270 nan 0.000 0.598 79 S N 0.028 115.746 115.700 0.030 0.000 2.556 79 S HA 0.655 5.125 4.470 -0.000 0.000 0.271 79 S C -1.358 173.261 174.600 0.032 0.000 1.135 79 S CA -0.612 57.605 58.200 0.027 0.000 0.858 79 S CB 1.870 65.083 63.200 0.023 0.000 1.114 79 S HN 0.145 nan 8.310 nan 0.000 0.468 80 V N 0.493 120.425 119.914 0.030 0.000 3.232 80 V HA 0.756 4.876 4.120 -0.000 0.000 0.303 80 V C -1.599 174.511 176.094 0.027 0.000 1.311 80 V CA -0.998 61.324 62.300 0.036 0.000 1.061 80 V CB 1.614 33.465 31.823 0.046 0.000 1.085 80 V HN 0.822 nan 8.190 nan 0.000 0.447 81 D N 0.192 120.609 120.400 0.028 0.000 2.278 81 D HA 0.647 5.287 4.640 -0.000 0.000 0.245 81 D C -0.712 175.583 176.300 -0.008 0.000 1.052 81 D CA -0.257 53.746 54.000 0.006 0.000 0.834 81 D CB 2.044 42.844 40.800 -0.001 0.000 1.194 81 D HN 0.665 nan 8.370 nan 0.000 0.481 82 V N 4.788 124.687 119.914 -0.025 0.000 2.607 82 V HA 0.406 4.526 4.120 -0.000 0.000 0.289 82 V C 0.157 176.183 176.094 -0.113 0.000 1.053 82 V CA -0.294 61.979 62.300 -0.044 0.000 0.996 82 V CB 1.302 33.112 31.823 -0.022 0.000 0.995 82 V HN 0.543 nan 8.190 nan 0.000 0.476 83 I N 4.996 125.455 120.570 -0.185 0.000 2.497 83 I HA 0.325 4.495 4.170 -0.000 0.000 0.284 83 I C -0.634 175.368 176.117 -0.191 0.000 1.060 83 I CA -0.610 60.516 61.300 -0.291 0.000 1.071 83 I CB 1.987 39.572 38.000 -0.691 0.000 1.216 83 I HN 0.298 nan 8.210 nan 0.000 0.442 84 V N 5.800 125.648 119.914 -0.110 0.000 2.546 84 V HA 0.527 4.647 4.120 -0.000 0.000 0.284 84 V C 0.265 176.338 176.094 -0.035 0.000 1.050 84 V CA -0.654 61.614 62.300 -0.053 0.000 0.981 84 V CB 1.164 32.962 31.823 -0.042 0.000 0.990 84 V HN 0.606 nan 8.190 nan 0.000 0.474 85 R N 3.073 123.574 120.500 0.002 0.000 2.472 85 R HA 0.602 4.942 4.340 -0.000 0.000 0.294 85 R C 0.137 176.423 176.300 -0.022 0.000 1.243 85 R CA 0.185 56.306 56.100 0.034 0.000 1.023 85 R CB 1.427 31.816 30.300 0.147 0.000 1.157 85 R HN 1.301 nan 8.270 nan 0.000 0.530 86 G N 1.409 110.192 108.800 -0.028 0.000 2.712 86 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.686 86 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.686 86 G C -0.335 174.523 174.900 -0.071 0.000 1.181 86 G CA -0.603 44.465 45.100 -0.053 0.000 0.762 86 G HN 0.495 nan 8.290 nan 0.000 0.641 87 T N -0.650 113.879 114.554 -0.041 0.000 2.845 87 T HA 0.932 5.282 4.350 -0.000 0.000 0.288 87 T C 0.697 175.290 174.700 -0.179 0.000 0.980 87 T CA 0.467 62.524 62.100 -0.072 0.000 1.071 87 T CB 2.096 70.961 68.868 -0.005 0.000 0.941 87 T HN 2.464 nan 8.240 nan 0.000 0.487 88 G N 0.371 108.970 108.800 -0.335 0.000 2.411 88 G HA2 0.625 4.585 3.960 -0.000 0.000 0.295 88 G HA3 0.625 4.585 3.960 -0.000 0.000 0.295 88 G C -0.570 174.046 174.900 -0.473 0.000 1.542 88 G CA -0.532 44.168 45.100 -0.667 0.000 0.814 88 G HN 0.996 nan 8.290 nan 0.000 0.557 89 A N -0.479 122.025 122.820 -0.526 0.000 2.475 89 A HA 0.608 4.928 4.320 -0.000 0.000 0.239 89 A C 1.706 179.198 177.584 -0.154 0.000 1.087 89 A CA 1.411 53.295 52.037 -0.254 0.000 0.779 89 A CB -0.296 18.601 19.000 -0.173 0.000 1.036 89 A HN 2.830 nan 8.150 nan 0.000 0.506 90 G N -0.207 108.541 108.800 -0.087 0.000 2.366 90 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.299 90 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.299 90 G C 0.571 175.442 174.900 -0.047 0.000 1.020 90 G CA 1.114 46.187 45.100 -0.044 0.000 1.026 90 G HN 1.172 nan 8.290 nan 0.000 0.512 91 R N -0.854 119.610 120.500 -0.059 0.000 2.207 91 R HA 0.228 4.568 4.340 -0.000 0.000 0.180 91 R C 1.951 178.232 176.300 -0.030 0.000 1.445 91 R CA 0.564 56.633 56.100 -0.052 0.000 1.217 91 R CB -0.281 29.970 30.300 -0.081 0.000 1.135 91 R HN 0.128 nan 8.270 nan 0.000 0.481 92 E N 0.910 121.089 120.200 -0.035 0.000 2.393 92 E HA -0.202 4.148 4.350 -0.000 0.000 0.201 92 E C 1.657 178.251 176.600 -0.009 0.000 1.025 92 E CA 1.081 57.468 56.400 -0.021 0.000 0.856 92 E CB 0.136 29.823 29.700 -0.023 0.000 0.771 92 E HN 0.272 nan 8.360 nan 0.000 0.526 93 Q N -0.536 119.260 119.800 -0.007 0.000 2.107 93 Q HA 0.112 4.452 4.340 -0.000 0.000 0.195 93 Q C 2.007 178.017 176.000 0.016 0.000 0.964 93 Q CA 1.410 57.218 55.803 0.009 0.000 0.833 93 Q CB -0.492 28.255 28.738 0.015 0.000 0.910 93 Q HN 0.282 nan 8.270 nan 0.000 0.465 94 A N 0.853 123.682 122.820 0.013 0.000 2.139 94 A HA -0.155 4.165 4.320 -0.000 0.000 0.221 94 A C 2.092 179.687 177.584 0.020 0.000 1.159 94 A CA 1.134 53.184 52.037 0.021 0.000 0.662 94 A CB -0.646 18.368 19.000 0.022 0.000 0.796 94 A HN 0.435 nan 8.150 nan 0.000 0.463 95 I N -1.906 118.671 120.570 0.012 0.000 2.206 95 I HA -0.155 4.015 4.170 -0.000 0.000 0.239 95 I C 2.580 178.705 176.117 0.013 0.000 1.078 95 I CA 1.080 62.386 61.300 0.010 0.000 1.367 95 I CB -0.351 37.650 38.000 0.001 0.000 1.078 95 I HN 0.150 nan 8.210 nan 0.000 0.413 96 R N 1.159 121.666 120.500 0.012 0.000 2.153 96 R HA -0.222 4.118 4.340 -0.000 0.000 0.252 96 R C 2.269 178.581 176.300 0.020 0.000 1.158 96 R CA 1.762 57.871 56.100 0.015 0.000 0.975 96 R CB -0.832 29.477 30.300 0.016 0.000 0.871 96 R HN 0.478 nan 8.270 nan 0.000 0.450 97 A N 0.574 123.409 122.820 0.024 0.000 1.842 97 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 97 A C 2.095 179.693 177.584 0.023 0.000 1.206 97 A CA 1.763 53.816 52.037 0.027 0.000 0.630 97 A CB -0.896 18.121 19.000 0.028 0.000 0.839 97 A HN 0.283 nan 8.150 nan 0.000 0.447 98 L N -0.796 120.440 121.223 0.022 0.000 2.137 98 L HA -0.307 4.033 4.340 -0.000 0.000 0.213 98 L C 2.800 179.681 176.870 0.019 0.000 1.085 98 L CA 1.853 56.706 54.840 0.022 0.000 0.760 98 L CB -0.812 41.262 42.059 0.024 0.000 0.893 98 L HN 0.565 nan 8.230 nan 0.000 0.434 99 Q N -0.366 119.444 119.800 0.017 0.000 2.297 99 Q HA -0.001 4.339 4.340 -0.000 0.000 0.204 99 Q C 0.984 176.993 176.000 0.015 0.000 0.962 99 Q CA 0.961 56.773 55.803 0.014 0.000 0.879 99 Q CB 0.052 28.797 28.738 0.012 0.000 0.947 99 Q HN 0.486 nan 8.270 nan 0.000 0.462 100 A N 0.857 123.687 122.820 0.017 0.000 3.150 100 A HA 0.363 4.683 4.320 -0.000 0.000 0.328 100 A C 0.186 177.781 177.584 0.018 0.000 1.104 100 A CA -0.301 51.746 52.037 0.018 0.000 0.937 100 A CB 0.096 19.108 19.000 0.020 0.000 1.073 100 A HN 0.142 nan 8.150 nan 0.000 0.497 101 S N -1.371 114.339 115.700 0.017 0.000 2.824 101 S HA 0.460 4.930 4.470 -0.000 0.000 0.216 101 S C 0.768 175.377 174.600 0.016 0.000 0.755 101 S CA 0.712 58.922 58.200 0.016 0.000 1.122 101 S CB -0.979 62.230 63.200 0.016 0.000 1.416 101 S HN 2.366 nan 8.310 nan 0.000 0.522 102 G N 3.059 111.868 108.800 0.016 0.000 2.488 102 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.237 102 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.237 102 G C 0.115 175.026 174.900 0.018 0.000 1.209 102 G CA -0.128 44.981 45.100 0.016 0.000 0.929 102 G HN 2.063 nan 8.290 nan 0.000 0.578 103 L N -2.514 118.721 121.223 0.020 0.000 3.516 103 L HA -0.134 4.206 4.340 -0.000 0.000 0.541 103 L C 0.337 177.219 176.870 0.021 0.000 1.005 103 L CA 1.268 56.122 54.840 0.023 0.000 1.063 103 L CB -1.185 40.890 42.059 0.026 0.000 0.909 103 L HN 1.129 nan 8.230 nan 0.000 0.647 104 Q N 2.241 122.052 119.800 0.019 0.000 2.352 104 Q HA 0.148 4.488 4.340 -0.000 0.000 0.326 104 Q C -0.359 175.651 176.000 0.017 0.000 1.135 104 Q CA 0.524 56.337 55.803 0.016 0.000 1.000 104 Q CB 0.823 29.570 28.738 0.015 0.000 1.237 104 Q HN 0.631 nan 8.270 nan 0.000 0.409 105 V N 6.077 125.999 119.914 0.014 0.000 2.257 105 V HA 0.074 4.194 4.120 -0.000 0.000 0.269 105 V C 0.807 176.906 176.094 0.008 0.000 1.040 105 V CA -0.625 61.682 62.300 0.012 0.000 0.813 105 V CB 0.886 32.715 31.823 0.010 0.000 1.065 105 V HN 0.791 nan 8.190 nan 0.000 0.457 106 K N 2.647 123.053 120.400 0.009 0.000 1.981 106 K HA -0.136 4.184 4.320 -0.000 0.000 0.228 106 K C 0.947 177.548 176.600 0.002 0.000 1.050 106 K CA 1.931 58.222 56.287 0.007 0.000 1.001 106 K CB -0.172 32.333 32.500 0.008 0.000 0.738 106 K HN 0.801 nan 8.250 nan 0.000 0.447 107 S N -1.099 114.599 115.700 -0.002 0.000 2.671 107 S HA 0.670 5.140 4.470 -0.000 0.000 0.277 107 S C -0.461 174.129 174.600 -0.016 0.000 1.165 107 S CA -1.077 57.118 58.200 -0.008 0.000 0.822 107 S CB 1.742 64.937 63.200 -0.008 0.000 1.150 107 S HN 0.158 nan 8.310 nan 0.000 0.479 108 I N 0.854 121.412 120.570 -0.019 0.000 2.545 108 I HA 0.619 4.789 4.170 -0.000 0.000 0.292 108 I C -1.349 174.747 176.117 -0.035 0.000 1.040 108 I CA -1.048 60.235 61.300 -0.029 0.000 1.068 108 I CB 2.190 40.176 38.000 -0.023 0.000 1.251 108 I HN 0.433 nan 8.210 nan 0.000 0.424 109 V N 4.880 124.762 119.914 -0.053 0.000 2.419 109 V HA 0.191 4.311 4.120 -0.000 0.000 0.287 109 V C -0.525 175.531 176.094 -0.063 0.000 1.017 109 V CA -0.580 61.688 62.300 -0.054 0.000 0.844 109 V CB 1.808 33.595 31.823 -0.061 0.000 1.011 109 V HN 0.706 nan 8.190 nan 0.000 0.429 110 D N 3.567 123.941 120.400 -0.043 0.000 2.348 110 D HA 0.108 4.748 4.640 -0.000 0.000 0.253 110 D C -0.488 175.791 176.300 -0.035 0.000 1.161 110 D CA 0.223 54.199 54.000 -0.040 0.000 0.876 110 D CB 1.641 42.426 40.800 -0.025 0.000 1.160 110 D HN 0.665 nan 8.370 nan 0.000 0.459 111 D N 2.593 122.969 120.400 -0.040 0.000 2.945 111 D HA 0.109 4.749 4.640 -0.000 0.000 0.366 111 D C -0.713 175.584 176.300 -0.005 0.000 1.352 111 D CA -0.387 53.597 54.000 -0.026 0.000 0.810 111 D CB 0.343 41.115 40.800 -0.046 0.000 1.170 111 D HN 0.114 nan 8.370 nan 0.000 0.461 112 T N 2.609 117.165 114.554 0.003 0.000 2.934 112 T HA 0.191 4.541 4.350 -0.000 0.000 0.306 112 T C -2.151 172.562 174.700 0.022 0.000 1.042 112 T CA -0.601 61.510 62.100 0.017 0.000 1.145 112 T CB 0.974 69.852 68.868 0.017 0.000 0.982 112 T HN 0.246 nan 8.240 nan 0.000 0.544 113 P HA 0.440 nan 4.420 nan 0.000 0.293 113 P C -1.168 176.139 177.300 0.011 0.000 1.300 113 P CA -0.470 62.637 63.100 0.012 0.000 0.792 113 P CB 1.196 32.904 31.700 0.012 0.000 0.925 114 V N 5.883 125.797 119.914 0.002 0.000 2.531 114 V HA 0.444 4.564 4.120 -0.000 0.000 0.301 114 V C -2.289 173.788 176.094 -0.029 0.000 1.034 114 V CA -2.279 60.032 62.300 0.018 0.000 0.865 114 V CB 1.887 33.746 31.823 0.060 0.000 0.995 114 V HN 0.536 nan 8.190 nan 0.000 0.424 115 P HA 0.295 nan 4.420 nan 0.000 0.275 115 P C -0.589 176.740 177.300 0.048 0.000 1.228 115 P CA -0.123 62.935 63.100 -0.071 0.000 0.786 115 P CB 0.560 32.246 31.700 -0.023 0.000 0.927 116 H N 1.476 120.553 119.070 0.010 0.000 2.989 116 H HA 0.105 4.661 4.556 -0.000 0.000 0.284 116 H C 0.324 175.657 175.328 0.009 0.000 1.440 116 H CA -0.212 55.842 56.048 0.009 0.000 1.209 116 H CB -1.727 28.040 29.762 0.007 0.000 1.453 116 H HN 0.524 nan 8.280 nan 0.000 0.550 117 N N -0.005 118.765 118.700 0.117 0.000 2.482 117 N HA -0.153 4.587 4.740 -0.000 0.000 0.288 117 N C 0.541 176.080 175.510 0.047 0.000 1.319 117 N CA 0.872 53.962 53.050 0.067 0.000 0.671 117 N CB -0.512 38.010 38.487 0.059 0.000 0.911 117 N HN 0.677 nan 8.380 nan 0.000 0.531 118 G N 0.893 109.709 108.800 0.027 0.000 3.387 118 G HA2 0.315 4.275 3.960 -0.000 0.000 0.194 118 G HA3 0.315 4.275 3.960 -0.000 0.000 0.194 118 G C -0.138 174.767 174.900 0.009 0.000 1.417 118 G CA 0.092 45.201 45.100 0.015 0.000 0.777 118 G HN 0.759 nan 8.290 nan 0.000 0.721 119 C N 1.411 120.711 119.300 -0.001 0.000 2.012 119 C HA 0.096 4.556 4.460 -0.000 0.000 0.398 119 C C 1.362 176.351 174.990 -0.001 0.000 1.533 119 C CA -0.101 58.913 59.018 -0.006 0.000 1.483 119 C CB -1.346 26.384 27.740 -0.016 0.000 2.626 119 C HN 0.651 nan 8.230 nan 0.000 0.572 120 R N 6.396 126.896 120.500 -0.000 0.000 2.399 120 R HA 0.142 4.482 4.340 -0.000 0.000 0.324 120 R C -1.575 174.726 176.300 0.002 0.000 1.030 120 R CA -0.644 55.459 56.100 0.006 0.000 0.984 120 R CB 0.254 30.558 30.300 0.006 0.000 0.961 120 R HN 0.629 nan 8.270 nan 0.000 0.433 121 P HA -0.041 nan 4.420 nan 0.000 0.266 121 P C -0.979 176.334 177.300 0.022 0.000 1.195 121 P CA 0.058 63.167 63.100 0.014 0.000 0.768 121 P CB 0.536 32.276 31.700 0.066 0.000 0.838 122 K N 1.824 122.213 120.400 -0.018 0.000 2.344 122 K HA 0.014 4.334 4.320 -0.000 0.000 0.260 122 K C 1.329 177.993 176.600 0.106 0.000 0.988 122 K CA -0.540 55.755 56.287 0.013 0.000 0.909 122 K CB 0.684 33.157 32.500 -0.045 0.000 0.968 122 K HN 0.289 nan 8.250 nan 0.000 0.505 123 K N 1.492 121.946 120.400 0.091 0.000 2.000 123 K HA -0.309 4.011 4.320 -0.000 0.000 0.218 123 K C 2.014 178.699 176.600 0.141 0.000 1.053 123 K CA 2.444 58.788 56.287 0.094 0.000 0.946 123 K CB -0.220 32.315 32.500 0.060 0.000 0.723 123 K HN 0.671 nan 8.250 nan 0.000 0.446 124 K N -0.680 119.839 120.400 0.199 0.000 2.366 124 K HA -0.170 4.150 4.320 -0.000 0.000 0.202 124 K C 0.527 177.167 176.600 0.065 0.000 1.045 124 K CA 1.528 57.909 56.287 0.156 0.000 0.934 124 K CB -0.052 32.591 32.500 0.237 0.000 0.746 124 K HN 0.179 nan 8.250 nan 0.000 0.470 125 F N -0.466 119.467 119.950 -0.028 0.000 2.698 125 F HA 0.357 4.884 4.527 -0.000 0.000 0.304 125 F C 1.035 176.824 175.800 -0.019 0.000 1.108 125 F CA -0.628 57.354 58.000 -0.029 0.000 1.263 125 F CB 0.362 39.348 39.000 -0.023 0.000 1.013 125 F HN -0.086 nan 8.300 nan 0.000 0.532 126 R N -0.233 120.346 120.500 0.131 0.000 3.237 126 R HA 0.370 4.710 4.340 -0.000 0.000 0.193 126 R C 0.620 176.939 176.300 0.033 0.000 1.551 126 R CA -0.393 55.752 56.100 0.075 0.000 0.855 126 R CB 0.604 30.944 30.300 0.066 0.000 2.062 126 R HN -0.217 nan 8.270 nan 0.000 0.507 127 K N -1.700 118.715 120.400 0.025 0.000 3.547 127 K HA -0.186 4.134 4.320 -0.000 0.000 0.309 127 K C 0.451 177.055 176.600 0.007 0.000 1.324 127 K CA 1.074 57.367 56.287 0.010 0.000 0.988 127 K CB -1.619 30.881 32.500 -0.000 0.000 1.261 127 K HN 0.616 nan 8.250 nan 0.000 0.444 128 A N 1.018 123.847 122.820 0.014 0.000 1.833 128 A HA 0.213 4.533 4.320 -0.000 0.000 0.215 128 A C 0.884 178.475 177.584 0.012 0.000 1.275 128 A CA 2.560 54.604 52.037 0.012 0.000 0.602 128 A CB -0.680 18.333 19.000 0.021 0.000 0.929 128 A HN 1.381 nan 8.150 nan 0.000 0.462 129 S N 0.000 115.710 115.700 0.016 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.208 58.200 0.014 0.000 1.107 129 S CB 0.000 63.206 63.200 0.011 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517