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 3knj_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 0.000 176.534 176.600 -0.110 0.000 0.988 11 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 11 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 12 R N 1.645 122.123 120.500 -0.037 0.000 2.545 12 R HA -0.133 4.207 4.340 0.000 0.000 0.269 12 R C -1.006 175.286 176.300 -0.013 0.000 0.970 12 R CA 1.381 57.473 56.100 -0.014 0.000 1.096 12 R CB 0.226 30.541 30.300 0.025 0.000 0.889 12 R HN 0.418 nan 8.270 nan 0.000 0.422 13 Q N 1.734 121.534 119.800 0.000 0.000 2.320 13 Q HA 0.390 4.730 4.340 0.000 0.000 0.272 13 Q C -1.504 174.526 176.000 0.049 0.000 1.023 13 Q CA -0.858 54.967 55.803 0.038 0.000 0.855 13 Q CB 2.625 31.336 28.738 -0.045 0.000 1.367 13 Q HN 0.532 nan 8.270 nan 0.000 0.406 14 V N -1.916 118.046 119.914 0.079 0.000 3.001 14 V HA 0.946 5.066 4.120 0.000 0.000 0.314 14 V C -0.061 176.068 176.094 0.059 0.000 1.099 14 V CA -0.185 62.150 62.300 0.058 0.000 0.989 14 V CB 1.567 33.424 31.823 0.056 0.000 1.040 14 V HN 0.919 nan 8.190 nan 0.000 0.434 15 A N 1.253 124.098 122.820 0.042 0.000 1.993 15 A HA 0.282 4.602 4.320 0.000 0.000 0.207 15 A C 1.614 179.216 177.584 0.030 0.000 1.224 15 A CA 1.001 53.060 52.037 0.036 0.000 0.749 15 A CB -0.270 18.745 19.000 0.026 0.000 0.884 15 A HN 1.145 nan 8.150 nan 0.000 0.467 16 S N 1.256 116.972 115.700 0.027 0.000 3.829 16 S HA 0.430 4.900 4.470 0.000 0.000 0.250 16 S C 0.558 175.174 174.600 0.026 0.000 1.263 16 S CA 0.125 58.338 58.200 0.021 0.000 0.955 16 S CB -1.143 62.068 63.200 0.018 0.000 1.611 16 S HN 0.613 nan 8.310 nan 0.000 0.483 17 G N 2.433 111.249 108.800 0.026 0.000 2.511 17 G HA2 0.628 4.588 3.960 0.000 0.000 0.316 17 G HA3 0.628 4.588 3.960 0.000 0.000 0.316 17 G C -0.692 174.218 174.900 0.016 0.000 1.210 17 G CA -0.904 44.215 45.100 0.033 0.000 0.969 17 G HN 0.622 nan 8.290 nan 0.000 0.492 18 R N -1.116 119.401 120.500 0.028 0.000 2.740 18 R HA 0.663 5.003 4.340 0.000 0.000 0.282 18 R C -0.857 175.442 176.300 -0.001 0.000 0.969 18 R CA -0.422 55.668 56.100 -0.016 0.000 0.918 18 R CB 1.921 32.232 30.300 0.018 0.000 1.175 18 R HN 0.726 nan 8.270 nan 0.000 0.464 19 A N 3.541 126.303 122.820 -0.098 0.000 2.410 19 A HA 0.461 4.781 4.320 0.000 0.000 0.289 19 A C -1.726 175.807 177.584 -0.085 0.000 1.200 19 A CA -0.456 51.566 52.037 -0.026 0.000 0.751 19 A CB 0.427 19.418 19.000 -0.016 0.000 1.161 19 A HN 0.656 nan 8.150 nan 0.000 0.459 20 Y N 1.251 121.569 120.300 0.030 0.000 2.387 20 Y HA 0.651 5.201 4.550 0.000 0.000 0.330 20 Y C -0.075 175.853 175.900 0.047 0.000 1.133 20 Y CA -0.537 57.583 58.100 0.033 0.000 1.152 20 Y CB 1.761 40.237 38.460 0.027 0.000 1.215 20 Y HN 0.506 nan 8.280 nan 0.000 0.466 21 I N 2.065 122.764 120.570 0.214 0.000 2.468 21 I HA 0.189 4.359 4.170 0.000 0.000 0.285 21 I C -0.980 175.233 176.117 0.160 0.000 1.039 21 I CA -0.709 60.679 61.300 0.147 0.000 1.074 21 I CB 1.323 39.365 38.000 0.070 0.000 1.228 21 I HN 0.516 nan 8.210 nan 0.000 0.436 22 H N 5.610 124.709 119.070 0.049 0.000 2.641 22 H HA 0.804 5.360 4.556 0.000 0.000 0.295 22 H C -0.672 174.653 175.328 -0.005 0.000 1.070 22 H CA -0.528 55.531 56.048 0.018 0.000 1.257 22 H CB 1.005 30.767 29.762 0.001 0.000 1.393 22 H HN 0.713 nan 8.280 nan 0.000 0.464 23 A N 4.543 127.178 122.820 -0.308 0.000 2.267 23 A HA 0.495 4.815 4.320 0.000 0.000 0.315 23 A C 0.086 177.408 177.584 -0.437 0.000 1.297 23 A CA -0.303 51.560 52.037 -0.289 0.000 0.865 23 A CB 0.745 19.625 19.000 -0.200 0.000 1.165 23 A HN 0.694 nan 8.150 nan 0.000 0.513 24 S N 1.527 116.996 115.700 -0.384 0.000 2.638 24 S HA 0.608 5.078 4.470 0.000 0.000 0.256 24 S C 0.466 174.815 174.600 -0.418 0.000 1.089 24 S CA 0.033 58.042 58.200 -0.319 0.000 1.020 24 S CB 0.348 63.480 63.200 -0.113 0.000 1.252 24 S HN 0.608 nan 8.310 nan 0.000 0.542 25 Y N -0.022 120.264 120.300 -0.024 0.000 2.526 25 Y HA 0.424 4.974 4.550 0.000 0.000 0.265 25 Y C 2.101 177.995 175.900 -0.009 0.000 1.092 25 Y CA -0.201 57.887 58.100 -0.020 0.000 1.277 25 Y CB 0.323 38.769 38.460 -0.023 0.000 1.228 25 Y HN 0.497 nan 8.280 nan 0.000 0.507 26 N N 0.450 119.234 118.700 0.140 0.000 2.422 26 N HA 0.021 4.761 4.740 0.000 0.000 0.181 26 N C -0.138 175.404 175.510 0.053 0.000 1.080 26 N CA 0.582 53.687 53.050 0.092 0.000 0.893 26 N CB 0.300 38.843 38.487 0.093 0.000 0.973 26 N HN 0.278 nan 8.380 nan 0.000 0.456 27 N N -1.002 117.718 118.700 0.033 0.000 3.355 27 N HA 0.162 4.902 4.740 0.000 0.000 0.238 27 N C -2.047 173.459 175.510 -0.007 0.000 1.466 27 N CA -0.277 52.787 53.050 0.024 0.000 0.882 27 N CB 1.141 39.664 38.487 0.060 0.000 1.406 27 N HN -0.295 nan 8.380 nan 0.000 0.500 28 T N 0.976 115.537 114.554 0.012 0.000 2.893 28 T HA 0.743 5.093 4.350 0.000 0.000 0.291 28 T C -1.284 173.460 174.700 0.073 0.000 1.028 28 T CA -0.281 61.822 62.100 0.005 0.000 0.995 28 T CB 1.031 69.891 68.868 -0.014 0.000 1.051 28 T HN 0.527 nan 8.240 nan 0.000 0.470 29 I N 3.009 123.646 120.570 0.110 0.000 2.722 29 I HA 0.688 4.858 4.170 0.000 0.000 0.292 29 I C -1.454 174.765 176.117 0.170 0.000 1.267 29 I CA -0.787 60.614 61.300 0.168 0.000 1.036 29 I CB 1.766 39.877 38.000 0.185 0.000 1.281 29 I HN 0.527 nan 8.210 nan 0.000 0.423 30 V N 3.150 123.174 119.914 0.184 0.000 2.823 30 V HA 0.910 5.030 4.120 0.000 0.000 0.312 30 V C -0.792 175.433 176.094 0.218 0.000 1.072 30 V CA -0.219 62.182 62.300 0.169 0.000 0.937 30 V CB 1.705 33.598 31.823 0.117 0.000 1.013 30 V HN 0.917 nan 8.190 nan 0.000 0.430 31 T N 5.304 119.978 114.554 0.200 0.000 2.991 31 T HA 0.597 4.947 4.350 0.000 0.000 0.303 31 T C -0.673 174.150 174.700 0.204 0.000 1.015 31 T CA -0.487 61.742 62.100 0.216 0.000 1.007 31 T CB 0.822 69.761 68.868 0.118 0.000 1.034 31 T HN 1.063 nan 8.240 nan 0.000 0.446 32 I N 3.141 123.810 120.570 0.165 0.000 2.385 32 I HA 0.785 4.955 4.170 0.000 0.000 0.294 32 I C 0.425 176.619 176.117 0.129 0.000 0.988 32 I CA -0.607 60.774 61.300 0.134 0.000 1.265 32 I CB 1.615 39.657 38.000 0.070 0.000 1.388 32 I HN 0.648 nan 8.210 nan 0.000 0.480 33 T N 1.343 115.989 114.554 0.153 0.000 2.762 33 T HA 0.513 4.863 4.350 0.000 0.000 0.272 33 T C -0.358 174.401 174.700 0.099 0.000 0.982 33 T CA -0.562 61.618 62.100 0.134 0.000 1.013 33 T CB 1.840 70.830 68.868 0.203 0.000 1.309 33 T HN 0.783 nan 8.240 nan 0.000 0.572 34 D N -0.528 119.927 120.400 0.091 0.000 2.595 34 D HA 0.419 5.059 4.640 0.000 0.000 0.268 34 D C -2.218 174.124 176.300 0.069 0.000 1.181 34 D CA -2.169 51.875 54.000 0.073 0.000 1.085 34 D CB -0.450 40.391 40.800 0.068 0.000 1.186 34 D HN 0.272 nan 8.370 nan 0.000 0.621 35 P HA 0.086 nan 4.420 nan 0.000 0.239 35 P C -0.658 176.673 177.300 0.052 0.000 1.184 35 P CA 0.967 64.095 63.100 0.045 0.000 0.760 35 P CB 0.149 31.870 31.700 0.034 0.000 0.884 36 D N -2.239 118.197 120.400 0.061 0.000 2.819 36 D HA 0.275 4.915 4.640 0.000 0.000 0.326 36 D C 1.442 177.782 176.300 0.067 0.000 1.408 36 D CA 0.162 54.197 54.000 0.058 0.000 0.811 36 D CB -0.108 40.715 40.800 0.038 0.000 1.148 36 D HN -0.032 nan 8.370 nan 0.000 0.457 37 G N 0.967 109.834 108.800 0.112 0.000 2.562 37 G HA2 -0.356 3.604 3.960 0.000 0.000 0.241 37 G HA3 -0.356 3.604 3.960 0.000 0.000 0.241 37 G C 0.491 175.419 174.900 0.046 0.000 1.120 37 G CA -0.167 44.998 45.100 0.110 0.000 0.673 37 G HN 0.418 nan 8.290 nan 0.000 0.519 38 N N 3.102 121.822 118.700 0.033 0.000 2.374 38 N HA 0.204 4.944 4.740 0.000 0.000 0.269 38 N C -2.425 173.107 175.510 0.037 0.000 1.310 38 N CA -0.348 52.714 53.050 0.020 0.000 0.877 38 N CB 0.478 38.980 38.487 0.025 0.000 1.096 38 N HN 0.236 nan 8.380 nan 0.000 0.484 39 P HA -0.083 nan 4.420 nan 0.000 0.266 39 P C 0.496 177.822 177.300 0.044 0.000 1.180 39 P CA 0.185 63.311 63.100 0.043 0.000 0.765 39 P CB 0.699 32.420 31.700 0.034 0.000 0.806 40 I N -0.551 120.035 120.570 0.027 0.000 3.534 40 I HA 0.211 4.381 4.170 0.000 0.000 0.251 40 I C 1.149 177.175 176.117 -0.151 0.000 1.136 40 I CA 1.237 62.498 61.300 -0.065 0.000 1.475 40 I CB -0.710 37.255 38.000 -0.059 0.000 1.526 40 I HN 0.332 nan 8.210 nan 0.000 0.454 41 T N 0.616 115.129 114.554 -0.069 0.000 2.711 41 T HA 0.542 4.892 4.350 0.000 0.000 0.302 41 T C -2.188 172.588 174.700 0.127 0.000 1.373 41 T CA -0.589 61.475 62.100 -0.060 0.000 1.000 41 T CB 1.630 70.360 68.868 -0.231 0.000 1.483 41 T HN 0.317 nan 8.240 nan 0.000 0.499 42 W N 0.010 121.269 121.300 -0.068 0.000 3.003 42 W HA 0.821 5.481 4.660 0.000 0.000 0.362 42 W C -1.472 175.028 176.519 -0.032 0.000 1.213 42 W CA -0.896 56.426 57.345 -0.038 0.000 1.157 42 W CB 0.788 30.229 29.460 -0.033 0.000 1.493 42 W HN 0.806 nan 8.180 nan 0.000 0.589 43 S N 0.755 116.584 115.700 0.215 0.000 2.543 43 S HA 0.619 5.089 4.470 0.000 0.000 0.274 43 S C -1.125 173.609 174.600 0.223 0.000 1.149 43 S CA -0.067 58.123 58.200 -0.016 0.000 0.866 43 S CB 1.334 64.497 63.200 -0.061 0.000 1.111 43 S HN 0.963 nan 8.310 nan 0.000 0.457 44 S N 1.846 117.637 115.700 0.152 0.000 2.667 44 S HA 0.706 5.176 4.470 0.000 0.000 0.292 44 S C 1.109 175.767 174.600 0.096 0.000 1.126 44 S CA -0.205 58.116 58.200 0.202 0.000 0.881 44 S CB 0.945 64.344 63.200 0.330 0.000 1.132 44 S HN 1.182 nan 8.310 nan 0.000 0.492 45 G N 0.040 108.895 108.800 0.092 0.000 2.471 45 G HA2 0.158 4.118 3.960 0.000 0.000 0.219 45 G HA3 0.158 4.118 3.960 0.000 0.000 0.219 45 G C 1.081 176.041 174.900 0.100 0.000 1.125 45 G CA 0.625 45.769 45.100 0.072 0.000 0.775 45 G HN 1.053 nan 8.290 nan 0.000 0.548 46 G N 0.352 109.214 108.800 0.104 0.000 2.396 46 G HA2 -0.058 3.902 3.960 0.000 0.000 0.214 46 G HA3 -0.058 3.902 3.960 0.000 0.000 0.214 46 G C 1.680 176.616 174.900 0.062 0.000 1.166 46 G CA 0.919 46.080 45.100 0.101 0.000 0.793 46 G HN 0.253 nan 8.290 nan 0.000 0.533 47 V N 1.642 121.579 119.914 0.037 0.000 2.490 47 V HA -0.033 4.087 4.120 0.000 0.000 0.250 47 V C 1.430 177.488 176.094 -0.061 0.000 1.061 47 V CA 0.514 62.785 62.300 -0.049 0.000 1.064 47 V CB -0.394 31.323 31.823 -0.177 0.000 0.670 47 V HN 0.187 nan 8.190 nan 0.000 0.461 48 I N 0.906 121.453 120.570 -0.038 0.000 2.638 48 I HA 0.162 4.332 4.170 0.000 0.000 0.286 48 I C 1.373 177.456 176.117 -0.057 0.000 1.088 48 I CA 0.460 61.724 61.300 -0.061 0.000 1.397 48 I CB 0.659 38.630 38.000 -0.050 0.000 1.414 48 I HN 0.260 nan 8.210 nan 0.000 0.566 49 G N 6.787 115.506 108.800 -0.135 0.000 2.515 49 G HA2 0.018 3.978 3.960 0.000 0.000 0.290 49 G HA3 0.018 3.978 3.960 0.000 0.000 0.290 49 G C -0.551 174.157 174.900 -0.319 0.000 0.795 49 G CA 0.432 45.414 45.100 -0.197 0.000 1.866 49 G HN 0.631 nan 8.290 nan 0.000 0.476 50 Y N 0.902 121.200 120.300 -0.003 0.000 2.288 50 Y HA 0.193 4.743 4.550 0.000 0.000 0.319 50 Y C -0.251 175.657 175.900 0.014 0.000 1.349 50 Y CA -1.404 56.700 58.100 0.008 0.000 1.287 50 Y CB 1.613 40.072 38.460 -0.001 0.000 1.296 50 Y HN 0.483 nan 8.280 nan 0.000 0.431 51 K N 2.954 123.488 120.400 0.224 0.000 2.443 51 K HA 0.934 5.254 4.320 0.000 0.000 0.251 51 K C 0.264 176.920 176.600 0.094 0.000 0.972 51 K CA 0.242 56.605 56.287 0.126 0.000 0.833 51 K CB 2.039 34.595 32.500 0.093 0.000 1.317 51 K HN 1.020 nan 8.250 nan 0.000 0.441 52 G N 1.531 110.370 108.800 0.064 0.000 2.488 52 G HA2 -0.363 3.597 3.960 0.000 0.000 0.237 52 G HA3 -0.363 3.597 3.960 0.000 0.000 0.237 52 G C 0.747 175.659 174.900 0.021 0.000 1.209 52 G CA 0.994 46.119 45.100 0.042 0.000 0.929 52 G HN 1.100 nan 8.290 nan 0.000 0.578 53 S N 0.529 116.233 115.700 0.007 0.000 2.359 53 S HA -0.215 4.255 4.470 0.000 0.000 0.222 53 S C 2.114 176.682 174.600 -0.053 0.000 1.038 53 S CA 2.080 60.273 58.200 -0.011 0.000 1.051 53 S CB -0.583 62.608 63.200 -0.014 0.000 0.944 53 S HN 0.873 nan 8.310 nan 0.000 0.433 54 R N 1.847 122.279 120.500 -0.113 0.000 2.204 54 R HA -0.126 4.214 4.340 0.000 0.000 0.253 54 R C 2.381 178.549 176.300 -0.221 0.000 1.172 54 R CA 1.547 57.477 56.100 -0.283 0.000 0.994 54 R CB -0.507 29.454 30.300 -0.565 0.000 0.874 54 R HN 0.536 nan 8.270 nan 0.000 0.462 55 K N -0.412 119.941 120.400 -0.078 0.000 2.077 55 K HA -0.164 4.156 4.320 0.000 0.000 0.213 55 K C 1.764 178.349 176.600 -0.025 0.000 1.051 55 K CA 1.566 57.846 56.287 -0.012 0.000 0.929 55 K CB -0.353 32.167 32.500 0.033 0.000 0.715 55 K HN 0.346 nan 8.250 nan 0.000 0.451 56 G N 1.476 110.259 108.800 -0.027 0.000 3.332 56 G HA2 -0.005 3.955 3.960 0.000 0.000 0.242 56 G HA3 -0.005 3.955 3.960 0.000 0.000 0.242 56 G C -0.139 174.738 174.900 -0.039 0.000 1.276 56 G CA -0.200 44.887 45.100 -0.021 0.000 0.988 56 G HN 0.084 nan 8.290 nan 0.000 0.517 57 T N 2.289 116.801 114.554 -0.070 0.000 2.897 57 T HA 0.245 4.595 4.350 0.000 0.000 0.294 57 T C -0.936 173.752 174.700 -0.020 0.000 1.004 57 T CA -1.011 61.052 62.100 -0.062 0.000 1.106 57 T CB 2.333 71.119 68.868 -0.137 0.000 0.949 57 T HN -0.003 nan 8.240 nan 0.000 0.520 58 P HA -0.171 nan 4.420 nan 0.000 0.215 58 P C 1.271 178.622 177.300 0.084 0.000 1.157 58 P CA 1.152 64.276 63.100 0.039 0.000 0.863 58 P CB -0.038 31.691 31.700 0.049 0.000 0.787 59 Y N 1.618 121.930 120.300 0.020 0.000 2.181 59 Y HA -0.127 4.423 4.550 0.000 0.000 0.288 59 Y C 2.482 178.433 175.900 0.084 0.000 1.146 59 Y CA 1.144 59.276 58.100 0.053 0.000 1.164 59 Y CB -1.406 37.099 38.460 0.076 0.000 0.982 59 Y HN -0.065 nan 8.280 nan 0.000 0.515 60 A N 1.193 123.908 122.820 -0.175 0.000 1.842 60 A HA -0.181 4.139 4.320 0.000 0.000 0.217 60 A C 2.590 180.088 177.584 -0.143 0.000 1.206 60 A CA 2.800 54.732 52.037 -0.176 0.000 0.630 60 A CB -1.772 17.210 19.000 -0.029 0.000 0.839 60 A HN 0.715 nan 8.150 nan 0.000 0.447 61 A N -0.581 122.200 122.820 -0.065 0.000 1.909 61 A HA -0.397 3.923 4.320 0.000 0.000 0.221 61 A C 2.228 179.783 177.584 -0.049 0.000 1.223 61 A CA 2.909 54.924 52.037 -0.037 0.000 0.658 61 A CB -0.994 17.992 19.000 -0.023 0.000 0.831 61 A HN 0.794 nan 8.150 nan 0.000 0.462 62 Q N -0.366 119.400 119.800 -0.057 0.000 1.985 62 Q HA -0.201 4.139 4.340 0.000 0.000 0.207 62 Q C 1.988 177.935 176.000 -0.088 0.000 0.996 62 Q CA 2.232 58.012 55.803 -0.038 0.000 0.851 62 Q CB -0.444 28.315 28.738 0.035 0.000 0.921 62 Q HN 0.642 nan 8.270 nan 0.000 0.418 63 L N 0.146 121.231 121.223 -0.229 0.000 2.089 63 L HA -0.272 4.068 4.340 0.000 0.000 0.213 63 L C 2.599 179.403 176.870 -0.110 0.000 1.079 63 L CA 1.242 55.954 54.840 -0.214 0.000 0.758 63 L CB -0.765 41.071 42.059 -0.371 0.000 0.891 63 L HN 0.500 nan 8.230 nan 0.000 0.433 64 A N -0.358 122.411 122.820 -0.084 0.000 1.898 64 A HA -0.111 4.209 4.320 0.000 0.000 0.216 64 A C 2.536 180.104 177.584 -0.026 0.000 1.181 64 A CA 1.532 53.542 52.037 -0.044 0.000 0.620 64 A CB -0.619 18.377 19.000 -0.007 0.000 0.819 64 A HN 0.409 nan 8.150 nan 0.000 0.442 65 A N 0.060 122.871 122.820 -0.016 0.000 1.865 65 A HA -0.106 4.214 4.320 0.000 0.000 0.217 65 A C 2.158 179.736 177.584 -0.009 0.000 1.191 65 A CA 1.566 53.602 52.037 -0.001 0.000 0.623 65 A CB -0.769 18.233 19.000 0.004 0.000 0.826 65 A HN 0.473 nan 8.150 nan 0.000 0.444 66 L N -0.706 120.508 121.223 -0.015 0.000 2.043 66 L HA -0.270 4.070 4.340 0.000 0.000 0.212 66 L C 2.406 179.262 176.870 -0.023 0.000 1.075 66 L CA 1.947 56.780 54.840 -0.012 0.000 0.752 66 L CB -0.751 41.303 42.059 -0.009 0.000 0.891 66 L HN 0.433 nan 8.230 nan 0.000 0.432 67 D N -0.287 120.089 120.400 -0.040 0.000 2.081 67 D HA -0.145 4.495 4.640 0.000 0.000 0.194 67 D C 2.127 178.392 176.300 -0.057 0.000 0.986 67 D CA 1.558 55.523 54.000 -0.058 0.000 0.837 67 D CB -0.093 40.657 40.800 -0.084 0.000 0.985 67 D HN 0.216 nan 8.370 nan 0.000 0.448 68 A N 0.999 123.788 122.820 -0.051 0.000 1.873 68 A HA -0.271 4.049 4.320 0.000 0.000 0.219 68 A C 2.417 179.982 177.584 -0.031 0.000 1.269 68 A CA 3.746 55.758 52.037 -0.041 0.000 0.671 68 A CB -1.596 17.407 19.000 0.004 0.000 0.842 68 A HN 0.379 nan 8.150 nan 0.000 0.460 69 A N -0.257 122.556 122.820 -0.012 0.000 1.896 69 A HA -0.324 3.996 4.320 0.000 0.000 0.220 69 A C 2.150 179.731 177.584 -0.005 0.000 1.206 69 A CA 3.007 55.042 52.037 -0.003 0.000 0.647 69 A CB -0.753 18.248 19.000 0.002 0.000 0.828 69 A HN 0.738 nan 8.150 nan 0.000 0.455 70 K N -0.143 120.249 120.400 -0.013 0.000 2.015 70 K HA -0.232 4.088 4.320 0.000 0.000 0.216 70 K C 1.807 178.400 176.600 -0.012 0.000 1.052 70 K CA 2.100 58.381 56.287 -0.011 0.000 0.937 70 K CB -0.280 32.206 32.500 -0.022 0.000 0.719 70 K HN 0.448 nan 8.250 nan 0.000 0.446 71 K N -0.530 119.845 120.400 -0.041 0.000 2.504 71 K HA -0.027 4.293 4.320 0.000 0.000 0.195 71 K C 1.548 178.107 176.600 -0.069 0.000 1.036 71 K CA 0.663 56.912 56.287 -0.063 0.000 0.984 71 K CB 0.231 32.654 32.500 -0.129 0.000 0.788 71 K HN 0.317 nan 8.250 nan 0.000 0.488 72 A N 0.230 123.033 122.820 -0.028 0.000 2.108 72 A HA 0.133 4.453 4.320 0.000 0.000 0.206 72 A C 1.750 179.380 177.584 0.077 0.000 1.212 72 A CA -0.048 51.988 52.037 -0.002 0.000 0.843 72 A CB 0.032 19.028 19.000 -0.007 0.000 0.902 72 A HN 0.099 nan 8.150 nan 0.000 0.477 73 M N -0.036 119.598 119.600 0.057 0.000 2.630 73 M HA -0.005 4.475 4.480 0.000 0.000 0.254 73 M C 2.157 178.507 176.300 0.084 0.000 1.092 73 M CA 0.876 56.212 55.300 0.060 0.000 1.087 73 M CB -0.195 32.427 32.600 0.035 0.000 1.453 73 M HN 0.507 nan 8.290 nan 0.000 0.509 74 A N -0.343 122.554 122.820 0.130 0.000 1.855 74 A HA -0.087 4.233 4.320 0.000 0.000 0.213 74 A C 1.151 178.855 177.584 0.201 0.000 1.195 74 A CA 0.982 53.116 52.037 0.162 0.000 0.610 74 A CB -0.688 18.447 19.000 0.225 0.000 0.837 74 A HN 0.434 nan 8.150 nan 0.000 0.444 75 Y N 1.058 121.359 120.300 0.002 0.000 2.550 75 Y HA 0.311 4.861 4.550 0.000 0.000 0.351 75 Y C 1.767 177.672 175.900 0.008 0.000 1.160 75 Y CA -0.352 57.752 58.100 0.007 0.000 1.337 75 Y CB -1.183 37.285 38.460 0.012 0.000 1.196 75 Y HN 0.456 nan 8.280 nan 0.000 0.498 76 G N 0.129 109.003 108.800 0.123 0.000 2.269 76 G HA2 -0.408 3.552 3.960 0.000 0.000 0.277 76 G HA3 -0.408 3.552 3.960 0.000 0.000 0.277 76 G C 0.608 175.549 174.900 0.068 0.000 1.008 76 G CA 0.384 45.527 45.100 0.070 0.000 0.774 76 G HN 0.361 nan 8.290 nan 0.000 0.511 77 M N -0.912 118.738 119.600 0.084 0.000 2.207 77 M HA 0.219 4.699 4.480 0.000 0.000 0.296 77 M C 1.288 177.612 176.300 0.039 0.000 1.012 77 M CA 1.365 56.701 55.300 0.060 0.000 1.088 77 M CB 0.442 33.073 32.600 0.051 0.000 1.407 77 M HN 0.312 nan 8.290 nan 0.000 0.425 78 Q N 0.338 120.156 119.800 0.030 0.000 2.024 78 Q HA 0.237 4.577 4.340 0.000 0.000 0.155 78 Q C -0.621 175.387 176.000 0.013 0.000 0.584 78 Q CA 0.757 56.572 55.803 0.020 0.000 0.855 78 Q CB 0.019 28.769 28.738 0.019 0.000 1.073 78 Q HN 0.823 nan 8.270 nan 0.000 0.313 79 S N 1.503 117.209 115.700 0.011 0.000 2.456 79 S HA 0.677 5.147 4.470 0.000 0.000 0.316 79 S C -0.081 174.518 174.600 -0.001 0.000 1.089 79 S CA -0.665 57.538 58.200 0.004 0.000 1.101 79 S CB 1.573 64.775 63.200 0.003 0.000 0.995 79 S HN 0.184 nan 8.310 nan 0.000 0.468 80 V N -0.353 119.555 119.914 -0.010 0.000 2.443 80 V HA 0.558 4.678 4.120 0.000 0.000 0.293 80 V C -0.753 175.314 176.094 -0.046 0.000 1.021 80 V CA -0.834 61.451 62.300 -0.025 0.000 0.848 80 V CB 1.132 32.943 31.823 -0.019 0.000 0.998 80 V HN 0.743 nan 8.190 nan 0.000 0.424 81 D N 2.781 123.141 120.400 -0.068 0.000 2.368 81 D HA 0.513 5.153 4.640 0.000 0.000 0.240 81 D C -0.181 176.043 176.300 -0.126 0.000 1.169 81 D CA 0.255 54.203 54.000 -0.087 0.000 0.906 81 D CB 2.090 42.829 40.800 -0.101 0.000 1.187 81 D HN 0.533 nan 8.370 nan 0.000 0.435 82 V N 2.084 121.926 119.914 -0.120 0.000 2.769 82 V HA 0.507 4.627 4.120 0.000 0.000 0.312 82 V C -0.056 175.946 176.094 -0.154 0.000 1.061 82 V CA -0.677 61.544 62.300 -0.132 0.000 0.931 82 V CB 2.086 33.870 31.823 -0.066 0.000 1.010 82 V HN 0.358 nan 8.190 nan 0.000 0.433 83 I N 4.186 124.651 120.570 -0.174 0.000 2.548 83 I HA 0.502 4.672 4.170 0.000 0.000 0.287 83 I C -0.904 175.227 176.117 0.024 0.000 1.103 83 I CA -0.774 60.464 61.300 -0.103 0.000 1.049 83 I CB 2.227 40.105 38.000 -0.203 0.000 1.232 83 I HN 0.471 nan 8.210 nan 0.000 0.429 84 V N 3.528 123.460 119.914 0.030 0.000 2.628 84 V HA 0.696 4.816 4.120 0.000 0.000 0.306 84 V C -0.475 175.649 176.094 0.050 0.000 1.045 84 V CA -0.762 61.563 62.300 0.042 0.000 0.905 84 V CB 1.896 33.723 31.823 0.006 0.000 0.997 84 V HN 0.719 nan 8.190 nan 0.000 0.436 85 R N 2.498 123.027 120.500 0.048 0.000 2.483 85 R HA 0.717 5.057 4.340 0.000 0.000 0.303 85 R C 0.023 176.301 176.300 -0.037 0.000 0.987 85 R CA -0.092 56.034 56.100 0.043 0.000 0.881 85 R CB 1.815 32.184 30.300 0.115 0.000 1.177 85 R HN 1.717 nan 8.270 nan 0.000 0.451 86 G N 1.732 110.513 108.800 -0.032 0.000 2.895 86 G HA2 -0.224 3.736 3.960 0.000 0.000 0.686 86 G HA3 -0.224 3.736 3.960 0.000 0.000 0.686 86 G C 0.071 174.900 174.900 -0.119 0.000 1.108 86 G CA -0.647 44.411 45.100 -0.069 0.000 0.761 86 G HN 0.487 nan 8.290 nan 0.000 0.611 87 T N 0.589 115.085 114.554 -0.098 0.000 3.783 87 T HA 0.562 4.912 4.350 0.000 0.000 0.438 87 T C 1.285 175.787 174.700 -0.332 0.000 1.119 87 T CA 1.239 63.261 62.100 -0.130 0.000 1.099 87 T CB 0.104 68.966 68.868 -0.011 0.000 1.429 87 T HN 2.518 nan 8.240 nan 0.000 0.503 88 G N -1.389 107.158 108.800 -0.421 0.000 2.249 88 G HA2 0.467 4.427 3.960 0.000 0.000 0.252 88 G HA3 0.467 4.427 3.960 0.000 0.000 0.252 88 G C -0.287 174.448 174.900 -0.274 0.000 1.697 88 G CA -0.360 44.405 45.100 -0.559 0.000 0.916 88 G HN 0.882 nan 8.290 nan 0.000 0.725 89 A N 0.628 123.311 122.820 -0.228 0.000 2.711 89 A HA 0.590 4.910 4.320 0.000 0.000 0.242 89 A C 1.619 179.171 177.584 -0.053 0.000 1.607 89 A CA 1.255 53.263 52.037 -0.048 0.000 1.370 89 A CB -0.905 18.118 19.000 0.038 0.000 0.934 89 A HN 2.579 nan 8.150 nan 0.000 0.628 90 G N -1.038 107.720 108.800 -0.069 0.000 4.199 90 G HA2 -0.068 3.892 3.960 0.000 0.000 0.220 90 G HA3 -0.068 3.892 3.960 0.000 0.000 0.220 90 G C 1.037 175.905 174.900 -0.053 0.000 0.841 90 G CA 0.246 45.320 45.100 -0.044 0.000 0.973 90 G HN 0.340 nan 8.290 nan 0.000 0.743 91 R N 0.593 121.045 120.500 -0.079 0.000 2.096 91 R HA -0.106 4.234 4.340 0.000 0.000 0.229 91 R C 2.071 178.349 176.300 -0.037 0.000 1.134 91 R CA 2.099 58.156 56.100 -0.073 0.000 0.917 91 R CB -0.214 30.032 30.300 -0.090 0.000 0.832 91 R HN 0.247 nan 8.270 nan 0.000 0.430 92 E N 0.396 120.580 120.200 -0.027 0.000 2.204 92 E HA -0.158 4.192 4.350 0.000 0.000 0.195 92 E C 2.002 178.601 176.600 -0.002 0.000 0.990 92 E CA 1.067 57.460 56.400 -0.012 0.000 0.821 92 E CB -0.019 29.677 29.700 -0.007 0.000 0.750 92 E HN 0.277 nan 8.360 nan 0.000 0.477 93 Q N -0.350 119.450 119.800 0.001 0.000 2.050 93 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 93 Q C 2.160 178.168 176.000 0.014 0.000 0.980 93 Q CA 1.575 57.387 55.803 0.015 0.000 0.840 93 Q CB -0.764 27.989 28.738 0.025 0.000 0.898 93 Q HN 0.359 nan 8.270 nan 0.000 0.424 94 A N 1.018 123.841 122.820 0.004 0.000 1.972 94 A HA -0.159 4.161 4.320 0.000 0.000 0.219 94 A C 2.065 179.653 177.584 0.007 0.000 1.169 94 A CA 1.004 53.044 52.037 0.005 0.000 0.635 94 A CB -0.486 18.517 19.000 0.004 0.000 0.810 94 A HN 0.249 nan 8.150 nan 0.000 0.446 95 I N 0.047 120.619 120.570 0.003 0.000 2.091 95 I HA -0.261 3.909 4.170 0.000 0.000 0.239 95 I C 2.418 178.538 176.117 0.005 0.000 1.061 95 I CA 1.896 63.197 61.300 0.001 0.000 1.317 95 I CB -1.276 36.722 38.000 -0.002 0.000 1.031 95 I HN 0.382 nan 8.210 nan 0.000 0.401 96 R N 0.658 121.163 120.500 0.009 0.000 2.316 96 R HA 0.072 4.412 4.340 0.000 0.000 0.202 96 R C 2.038 178.349 176.300 0.018 0.000 1.029 96 R CA 0.847 56.955 56.100 0.013 0.000 1.018 96 R CB -0.302 30.007 30.300 0.015 0.000 0.888 96 R HN 0.354 nan 8.270 nan 0.000 0.471 97 A N 0.667 123.498 122.820 0.019 0.000 2.081 97 A HA 0.095 4.415 4.320 0.000 0.000 0.214 97 A C 1.851 179.445 177.584 0.016 0.000 1.158 97 A CA 0.534 52.584 52.037 0.023 0.000 0.724 97 A CB 0.002 19.015 19.000 0.022 0.000 0.826 97 A HN 0.182 nan 8.150 nan 0.000 0.463 98 L N -0.826 120.403 121.223 0.011 0.000 2.477 98 L HA -0.039 4.301 4.340 0.000 0.000 0.220 98 L C 2.412 179.286 176.870 0.006 0.000 1.106 98 L CA 0.177 55.022 54.840 0.008 0.000 0.851 98 L CB -0.317 41.745 42.059 0.005 0.000 0.994 98 L HN 0.345 nan 8.230 nan 0.000 0.462 99 Q N 1.243 121.048 119.800 0.007 0.000 1.917 99 Q HA -0.050 4.290 4.340 0.000 0.000 0.205 99 Q C 1.221 177.226 176.000 0.008 0.000 0.988 99 Q CA 1.414 57.221 55.803 0.006 0.000 0.851 99 Q CB -0.431 28.311 28.738 0.007 0.000 0.916 99 Q HN 0.363 nan 8.270 nan 0.000 0.424 100 A N 1.605 124.432 122.820 0.011 0.000 2.807 100 A HA 0.284 4.604 4.320 0.000 0.000 0.307 100 A C 0.427 178.019 177.584 0.013 0.000 1.532 100 A CA 0.291 52.335 52.037 0.012 0.000 1.215 100 A CB -0.366 18.642 19.000 0.014 0.000 1.127 100 A HN 0.346 nan 8.150 nan 0.000 0.543 101 S N 0.680 116.387 115.700 0.011 0.000 3.082 101 S HA 0.434 4.904 4.470 0.000 0.000 0.253 101 S C 1.202 175.808 174.600 0.010 0.000 0.961 101 S CA 0.733 58.940 58.200 0.011 0.000 1.129 101 S CB -0.316 62.890 63.200 0.010 0.000 1.083 101 S HN 2.208 nan 8.310 nan 0.000 0.605 102 G N 1.430 110.236 108.800 0.010 0.000 2.353 102 G HA2 -0.259 3.701 3.960 0.000 0.000 0.258 102 G HA3 -0.259 3.701 3.960 0.000 0.000 0.258 102 G C -0.001 174.905 174.900 0.010 0.000 1.013 102 G CA 0.625 45.731 45.100 0.010 0.000 0.622 102 G HN 0.605 nan 8.290 nan 0.000 0.535 103 L N 0.749 121.978 121.223 0.010 0.000 2.352 103 L HA 0.625 4.965 4.340 0.000 0.000 0.269 103 L C 0.453 177.327 176.870 0.007 0.000 1.034 103 L CA -0.427 54.418 54.840 0.010 0.000 0.806 103 L CB 1.552 43.617 42.059 0.010 0.000 1.244 103 L HN 0.462 nan 8.230 nan 0.000 0.447 104 Q N 1.864 121.667 119.800 0.005 0.000 2.235 104 Q HA 0.416 4.756 4.340 0.000 0.000 0.256 104 Q C -1.232 174.766 176.000 -0.002 0.000 0.951 104 Q CA -0.645 55.159 55.803 0.002 0.000 0.890 104 Q CB 2.032 30.771 28.738 0.002 0.000 1.279 104 Q HN 0.488 nan 8.270 nan 0.000 0.444 105 V N 1.785 121.696 119.914 -0.004 0.000 2.270 105 V HA 0.290 4.410 4.120 0.000 0.000 0.263 105 V C 1.020 177.107 176.094 -0.012 0.000 1.066 105 V CA -0.519 61.775 62.300 -0.010 0.000 0.857 105 V CB 0.634 32.452 31.823 -0.009 0.000 1.099 105 V HN 0.871 nan 8.190 nan 0.000 0.476 106 K N 2.361 122.752 120.400 -0.015 0.000 2.020 106 K HA -0.064 4.256 4.320 0.000 0.000 0.212 106 K C 1.087 177.676 176.600 -0.018 0.000 1.050 106 K CA 1.903 58.180 56.287 -0.015 0.000 0.929 106 K CB 0.039 32.529 32.500 -0.018 0.000 0.714 106 K HN 0.805 nan 8.250 nan 0.000 0.443 107 S N -1.998 113.686 115.700 -0.026 0.000 2.694 107 S HA 0.525 4.995 4.470 0.000 0.000 0.273 107 S C -1.940 172.640 174.600 -0.035 0.000 1.180 107 S CA -0.971 57.213 58.200 -0.026 0.000 0.864 107 S CB 0.800 63.985 63.200 -0.025 0.000 1.198 107 S HN 0.081 nan 8.310 nan 0.000 0.499 108 I N 1.647 122.199 120.570 -0.031 0.000 2.656 108 I HA 0.593 4.763 4.170 0.000 0.000 0.292 108 I C -1.120 174.978 176.117 -0.031 0.000 1.144 108 I CA -0.674 60.605 61.300 -0.035 0.000 1.038 108 I CB 2.124 40.110 38.000 -0.024 0.000 1.244 108 I HN 0.550 nan 8.210 nan 0.000 0.420 109 V N 2.465 122.356 119.914 -0.038 0.000 3.167 109 V HA 0.643 4.763 4.120 0.000 0.000 0.310 109 V C -1.470 174.617 176.094 -0.012 0.000 1.207 109 V CA -0.707 61.579 62.300 -0.024 0.000 1.059 109 V CB 2.473 34.277 31.823 -0.032 0.000 1.079 109 V HN 0.776 nan 8.190 nan 0.000 0.446 110 D N -0.016 120.387 120.400 0.005 0.000 2.452 110 D HA 0.382 5.022 4.640 0.000 0.000 0.226 110 D C -1.788 174.532 176.300 0.032 0.000 1.366 110 D CA -0.095 53.916 54.000 0.017 0.000 0.986 110 D CB 1.381 42.188 40.800 0.011 0.000 1.420 110 D HN 0.647 nan 8.370 nan 0.000 0.583 111 D N 2.775 123.205 120.400 0.050 0.000 2.551 111 D HA 0.211 4.851 4.640 0.000 0.000 0.294 111 D C -0.679 175.660 176.300 0.065 0.000 1.201 111 D CA -0.295 53.741 54.000 0.059 0.000 0.941 111 D CB 0.539 41.382 40.800 0.071 0.000 0.995 111 D HN 0.131 nan 8.370 nan 0.000 0.502 112 T N 4.835 119.422 114.554 0.054 0.000 2.775 112 T HA 0.154 4.504 4.350 0.000 0.000 0.281 112 T C -2.146 172.592 174.700 0.063 0.000 0.908 112 T CA -0.950 61.183 62.100 0.055 0.000 1.123 112 T CB 0.599 69.493 68.868 0.043 0.000 0.879 112 T HN 0.318 nan 8.240 nan 0.000 0.547 113 P HA 0.014 nan 4.420 nan 0.000 0.259 113 P C -0.576 176.763 177.300 0.066 0.000 1.163 113 P CA 0.151 63.286 63.100 0.058 0.000 0.760 113 P CB 0.501 32.233 31.700 0.055 0.000 0.762 114 V N 5.704 125.660 119.914 0.069 0.000 2.612 114 V HA 0.469 4.589 4.120 0.000 0.000 0.301 114 V C -2.487 173.677 176.094 0.117 0.000 1.059 114 V CA -1.942 60.416 62.300 0.096 0.000 0.886 114 V CB 1.984 33.873 31.823 0.111 0.000 1.007 114 V HN 0.482 nan 8.190 nan 0.000 0.426 115 P HA 0.436 nan 4.420 nan 0.000 0.285 115 P C -0.616 176.830 177.300 0.242 0.000 1.259 115 P CA -0.172 62.988 63.100 0.100 0.000 0.794 115 P CB 0.787 32.520 31.700 0.056 0.000 0.940 116 H N 1.790 120.868 119.070 0.014 0.000 3.109 116 H HA 0.142 4.698 4.556 0.000 0.000 0.298 116 H C -0.013 175.322 175.328 0.012 0.000 1.248 116 H CA -0.320 55.736 56.048 0.013 0.000 1.204 116 H CB -1.633 28.135 29.762 0.010 0.000 1.367 116 H HN 0.565 nan 8.280 nan 0.000 0.592 117 N N -1.141 117.637 118.700 0.130 0.000 2.792 117 N HA -0.131 4.609 4.740 0.000 0.000 0.258 117 N C 1.116 176.658 175.510 0.053 0.000 1.118 117 N CA 0.125 53.219 53.050 0.073 0.000 0.672 117 N CB -0.794 37.726 38.487 0.055 0.000 0.913 117 N HN 0.610 nan 8.380 nan 0.000 0.562 118 G N -0.613 108.212 108.800 0.042 0.000 2.473 118 G HA2 0.122 4.082 3.960 0.000 0.000 0.212 118 G HA3 0.122 4.082 3.960 0.000 0.000 0.212 118 G C 0.489 175.395 174.900 0.010 0.000 1.211 118 G CA 1.353 46.465 45.100 0.020 0.000 0.813 118 G HN 0.573 nan 8.290 nan 0.000 0.541 119 C N -1.153 118.150 119.300 0.005 0.000 2.889 119 C HA 0.749 5.209 4.460 0.000 0.000 0.307 119 C C 0.200 175.188 174.990 -0.005 0.000 1.251 119 C CA -1.562 57.453 59.018 -0.005 0.000 1.593 119 C CB 1.617 29.346 27.740 -0.018 0.000 2.104 119 C HN 0.549 nan 8.230 nan 0.000 0.476 120 R N 1.562 122.058 120.500 -0.007 0.000 2.404 120 R HA 0.344 4.684 4.340 0.000 0.000 0.315 120 R C -2.278 174.008 176.300 -0.022 0.000 1.032 120 R CA -0.245 55.853 56.100 -0.004 0.000 0.992 120 R CB -0.110 30.188 30.300 -0.002 0.000 0.959 120 R HN 0.556 nan 8.270 nan 0.000 0.428 121 P HA 0.062 nan 4.420 nan 0.000 0.274 121 P C -0.925 176.333 177.300 -0.070 0.000 1.246 121 P CA -0.408 62.648 63.100 -0.073 0.000 0.795 121 P CB 0.529 32.225 31.700 -0.006 0.000 1.006 122 K N 1.056 121.349 120.400 -0.177 0.000 2.527 122 K HA -0.084 4.236 4.320 0.000 0.000 0.278 122 K C 1.386 178.015 176.600 0.048 0.000 0.981 122 K CA 0.194 56.426 56.287 -0.091 0.000 1.009 122 K CB 0.258 32.658 32.500 -0.168 0.000 0.895 122 K HN 0.384 nan 8.250 nan 0.000 0.493 123 K N 2.986 123.417 120.400 0.051 0.000 2.148 123 K HA -0.340 3.980 4.320 0.000 0.000 0.213 123 K C 1.711 178.386 176.600 0.125 0.000 1.050 123 K CA 1.950 58.280 56.287 0.072 0.000 0.932 123 K CB 0.008 32.537 32.500 0.047 0.000 0.717 123 K HN 0.440 nan 8.250 nan 0.000 0.462 124 K N -0.390 120.125 120.400 0.192 0.000 2.001 124 K HA -0.180 4.140 4.320 0.000 0.000 0.214 124 K C 1.858 178.582 176.600 0.208 0.000 1.050 124 K CA 2.152 58.563 56.287 0.207 0.000 0.934 124 K CB -0.247 32.433 32.500 0.300 0.000 0.718 124 K HN 0.099 nan 8.250 nan 0.000 0.443 125 F N 1.038 120.981 119.950 -0.012 0.000 2.664 125 F HA -0.041 4.486 4.527 0.000 0.000 0.297 125 F C 1.589 177.385 175.800 -0.006 0.000 1.164 125 F CA 0.740 58.734 58.000 -0.010 0.000 1.472 125 F CB -0.226 38.775 39.000 0.001 0.000 1.108 125 F HN -0.034 nan 8.300 nan 0.000 0.596 126 R N 0.353 120.960 120.500 0.180 0.000 2.346 126 R HA 0.019 4.359 4.340 0.000 0.000 0.225 126 R C 0.721 177.053 176.300 0.054 0.000 0.987 126 R CA 0.033 56.190 56.100 0.096 0.000 1.106 126 R CB -0.132 30.210 30.300 0.070 0.000 1.090 126 R HN -0.007 nan 8.270 nan 0.000 0.502 127 K N 1.272 121.694 120.400 0.037 0.000 3.025 127 K HA 0.175 4.495 4.320 0.000 0.000 0.260 127 K C -0.155 176.448 176.600 0.005 0.000 1.023 127 K CA 0.008 56.298 56.287 0.005 0.000 1.194 127 K CB 0.240 32.725 32.500 -0.025 0.000 1.094 127 K HN 0.162 nan 8.250 nan 0.000 0.460 128 A N -0.971 121.861 122.820 0.021 0.000 2.594 128 A HA 0.699 5.019 4.320 0.000 0.000 0.291 128 A C -0.634 176.964 177.584 0.022 0.000 1.105 128 A CA -0.507 51.542 52.037 0.020 0.000 0.694 128 A CB 1.710 20.727 19.000 0.029 0.000 1.291 128 A HN 0.086 nan 8.150 nan 0.000 0.410 129 S N 0.000 115.710 115.700 0.017 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.210 58.200 0.016 0.000 1.107 129 S CB 0.000 63.207 63.200 0.011 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517