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 1ibm_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 0.000 176.367 176.600 -0.389 0.000 0.988 11 K CA 0.000 56.023 56.287 -0.441 0.000 0.838 11 K CB 0.000 32.340 32.500 -0.267 0.000 1.064 12 R N 0.390 120.728 120.500 -0.271 0.000 1.769 12 R HA -0.045 4.295 4.340 -0.000 0.000 0.030 12 R C -1.094 175.195 176.300 -0.019 0.000 0.820 12 R CA 0.130 56.176 56.100 -0.091 0.000 3.450 12 R CB 0.277 30.590 30.300 0.020 0.000 0.830 12 R HN 0.377 nan 8.270 nan 0.000 0.571 13 Q N 0.690 120.483 119.800 -0.012 0.000 2.588 13 Q HA -0.114 4.226 4.340 -0.000 0.000 0.234 13 Q C 0.117 176.155 176.000 0.063 0.000 1.382 13 Q CA 1.135 56.957 55.803 0.031 0.000 0.700 13 Q CB -1.240 27.499 28.738 0.002 0.000 0.808 13 Q HN 0.342 nan 8.270 nan 0.000 0.310 14 V N -0.138 119.832 119.914 0.095 0.000 3.090 14 V HA 0.252 4.372 4.120 -0.000 0.000 0.237 14 V C 1.628 177.756 176.094 0.056 0.000 1.209 14 V CA 1.723 64.071 62.300 0.080 0.000 1.209 14 V CB -0.096 31.788 31.823 0.102 0.000 0.971 14 V HN 1.076 nan 8.190 nan 0.000 0.477 15 A N 0.819 123.673 122.820 0.057 0.000 1.738 15 A HA -0.328 3.992 4.320 -0.000 0.000 0.336 15 A C 1.270 178.874 177.584 0.032 0.000 1.830 15 A CA 1.775 53.835 52.037 0.039 0.000 1.071 15 A CB -2.355 16.662 19.000 0.029 0.000 1.468 15 A HN 1.559 nan 8.150 nan 0.000 0.710 16 S N 1.139 116.856 115.700 0.028 0.000 2.429 16 S HA 0.554 5.024 4.470 -0.000 0.000 0.292 16 S C 0.559 175.176 174.600 0.027 0.000 1.183 16 S CA 0.658 58.871 58.200 0.022 0.000 1.088 16 S CB 0.397 63.608 63.200 0.018 0.000 1.018 16 S HN 2.053 nan 8.310 nan 0.000 0.511 17 G N 2.054 110.868 108.800 0.023 0.000 3.286 17 G HA2 0.763 4.723 3.960 -0.000 0.000 0.166 17 G HA3 0.763 4.723 3.960 -0.000 0.000 0.166 17 G C -0.646 174.265 174.900 0.018 0.000 1.155 17 G CA -1.181 43.936 45.100 0.028 0.000 0.871 17 G HN 0.886 nan 8.290 nan 0.000 0.637 18 R N -1.551 118.963 120.500 0.023 0.000 2.736 18 R HA 0.542 4.882 4.340 -0.000 0.000 0.250 18 R C -1.946 174.365 176.300 0.019 0.000 1.098 18 R CA -0.283 55.813 56.100 -0.006 0.000 0.978 18 R CB 1.082 31.391 30.300 0.014 0.000 1.263 18 R HN 0.998 nan 8.270 nan 0.000 0.460 19 A N 3.738 126.526 122.820 -0.053 0.000 2.330 19 A HA 0.642 4.962 4.320 -0.000 0.000 0.313 19 A C -1.803 175.748 177.584 -0.054 0.000 1.124 19 A CA -0.472 51.572 52.037 0.010 0.000 0.774 19 A CB 0.822 19.824 19.000 0.005 0.000 1.198 19 A HN 0.576 nan 8.150 nan 0.000 0.465 20 Y N 2.187 122.500 120.300 0.021 0.000 2.342 20 Y HA 0.505 5.055 4.550 -0.000 0.000 0.338 20 Y C 0.093 176.020 175.900 0.044 0.000 0.965 20 Y CA -0.329 57.787 58.100 0.028 0.000 1.159 20 Y CB 1.506 39.980 38.460 0.023 0.000 1.157 20 Y HN 0.498 nan 8.280 nan 0.000 0.486 21 I N 4.115 124.781 120.570 0.160 0.000 2.328 21 I HA 0.165 4.335 4.170 -0.000 0.000 0.287 21 I C -0.665 175.531 176.117 0.131 0.000 1.012 21 I CA -0.679 60.690 61.300 0.116 0.000 1.195 21 I CB 0.893 38.918 38.000 0.042 0.000 1.350 21 I HN 0.616 nan 8.210 nan 0.000 0.464 22 H N 6.535 125.639 119.070 0.058 0.000 2.661 22 H HA 0.683 5.239 4.556 -0.000 0.000 0.290 22 H C -0.665 174.668 175.328 0.008 0.000 1.082 22 H CA -0.378 55.689 56.048 0.031 0.000 1.234 22 H CB 0.851 30.624 29.762 0.018 0.000 1.387 22 H HN 0.713 nan 8.280 nan 0.000 0.476 23 A N 3.891 126.452 122.820 -0.432 0.000 2.295 23 A HA 0.697 5.017 4.320 -0.000 0.000 0.318 23 A C -0.408 176.885 177.584 -0.484 0.000 1.134 23 A CA -0.026 51.787 52.037 -0.372 0.000 0.827 23 A CB 0.712 19.573 19.000 -0.231 0.000 1.136 23 A HN 0.904 nan 8.150 nan 0.000 0.493 24 S N -0.245 115.265 115.700 -0.317 0.000 2.565 24 S HA 0.462 4.932 4.470 -0.000 0.000 0.269 24 S C -0.823 173.683 174.600 -0.156 0.000 1.153 24 S CA -0.492 57.592 58.200 -0.195 0.000 0.835 24 S CB 0.225 63.380 63.200 -0.073 0.000 1.122 24 S HN 0.540 nan 8.310 nan 0.000 0.462 25 Y N 1.889 122.183 120.300 -0.011 0.000 2.497 25 Y HA 0.306 4.856 4.550 -0.000 0.000 0.345 25 Y C 1.546 177.459 175.900 0.023 0.000 1.204 25 Y CA 0.087 58.194 58.100 0.012 0.000 1.265 25 Y CB -0.340 38.140 38.460 0.034 0.000 1.121 25 Y HN 0.618 nan 8.280 nan 0.000 0.493 26 N N -0.104 118.655 118.700 0.098 0.000 2.104 26 N HA 0.035 4.775 4.740 -0.000 0.000 0.227 26 N C -0.991 174.553 175.510 0.058 0.000 1.321 26 N CA 0.178 53.282 53.050 0.088 0.000 0.877 26 N CB 0.614 39.167 38.487 0.110 0.000 1.117 26 N HN 0.335 nan 8.380 nan 0.000 0.486 27 N N -1.015 117.706 118.700 0.034 0.000 4.919 27 N HA 0.015 4.755 4.740 -0.000 0.000 0.180 27 N C -1.900 173.627 175.510 0.029 0.000 1.062 27 N CA -0.073 53.003 53.050 0.043 0.000 1.028 27 N CB 0.228 38.763 38.487 0.080 0.000 1.574 27 N HN -0.234 nan 8.380 nan 0.000 0.679 28 T N 2.930 117.501 114.554 0.029 0.000 2.943 28 T HA 0.740 5.090 4.350 -0.000 0.000 0.284 28 T C -0.347 174.413 174.700 0.099 0.000 1.015 28 T CA -0.539 61.574 62.100 0.022 0.000 1.042 28 T CB 0.575 69.441 68.868 -0.003 0.000 1.055 28 T HN 0.579 nan 8.240 nan 0.000 0.500 29 I N 1.470 122.121 120.570 0.135 0.000 2.675 29 I HA 0.448 4.618 4.170 -0.000 0.000 0.284 29 I C -1.201 175.027 176.117 0.186 0.000 1.285 29 I CA -0.942 60.471 61.300 0.188 0.000 1.079 29 I CB 0.847 38.977 38.000 0.218 0.000 1.318 29 I HN 0.462 nan 8.210 nan 0.000 0.439 30 V N 3.150 123.166 119.914 0.169 0.000 2.997 30 V HA 0.761 4.881 4.120 -0.000 0.000 0.311 30 V C 0.133 176.346 176.094 0.198 0.000 1.066 30 V CA -0.341 62.053 62.300 0.157 0.000 1.039 30 V CB 1.418 33.303 31.823 0.102 0.000 1.081 30 V HN 0.800 nan 8.190 nan 0.000 0.467 31 T N 3.856 118.523 114.554 0.188 0.000 3.335 31 T HA 0.455 4.805 4.350 -0.000 0.000 0.321 31 T C -0.661 174.144 174.700 0.174 0.000 0.960 31 T CA -0.277 61.935 62.100 0.188 0.000 1.034 31 T CB 0.673 69.610 68.868 0.116 0.000 1.040 31 T HN 0.533 nan 8.240 nan 0.000 0.454 32 I N 2.644 123.282 120.570 0.112 0.000 2.581 32 I HA 0.542 4.712 4.170 -0.000 0.000 0.288 32 I C 0.885 177.046 176.117 0.073 0.000 1.047 32 I CA -0.083 61.265 61.300 0.080 0.000 1.374 32 I CB 1.077 39.084 38.000 0.012 0.000 1.423 32 I HN 0.502 nan 8.210 nan 0.000 0.549 33 T N 3.692 118.306 114.554 0.099 0.000 2.864 33 T HA 0.263 4.613 4.350 -0.000 0.000 0.299 33 T C -0.857 173.887 174.700 0.073 0.000 1.166 33 T CA -0.666 61.487 62.100 0.089 0.000 1.007 33 T CB 2.045 71.009 68.868 0.161 0.000 1.219 33 T HN 0.751 nan 8.240 nan 0.000 0.506 34 D N 1.453 121.890 120.400 0.061 0.000 2.348 34 D HA 0.255 4.895 4.640 -0.000 0.000 0.249 34 D C -1.932 174.405 176.300 0.062 0.000 1.110 34 D CA -1.696 52.339 54.000 0.059 0.000 0.967 34 D CB 1.116 41.951 40.800 0.059 0.000 1.139 34 D HN 0.096 nan 8.370 nan 0.000 0.466 35 P HA -0.148 nan 4.420 nan 0.000 0.219 35 P C 0.355 177.682 177.300 0.045 0.000 1.145 35 P CA 1.229 64.355 63.100 0.042 0.000 0.813 35 P CB 0.203 31.922 31.700 0.032 0.000 0.771 36 D N -2.756 117.671 120.400 0.046 0.000 2.305 36 D HA 0.119 4.759 4.640 -0.000 0.000 0.206 36 D C 1.709 178.039 176.300 0.049 0.000 0.974 36 D CA 1.260 55.284 54.000 0.040 0.000 0.871 36 D CB -0.200 40.619 40.800 0.031 0.000 0.947 36 D HN 0.156 nan 8.370 nan 0.000 0.516 37 G N 0.395 109.235 108.800 0.067 0.000 2.192 37 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.193 37 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.193 37 G C 0.022 174.939 174.900 0.028 0.000 0.999 37 G CA -0.490 44.659 45.100 0.081 0.000 0.659 37 G HN 0.330 nan 8.290 nan 0.000 0.503 38 N N 3.148 121.862 118.700 0.023 0.000 2.497 38 N HA 0.405 5.145 4.740 -0.000 0.000 0.271 38 N C -2.280 173.234 175.510 0.006 0.000 1.142 38 N CA -1.077 51.975 53.050 0.004 0.000 0.965 38 N CB 1.413 39.911 38.487 0.017 0.000 1.077 38 N HN 0.196 nan 8.380 nan 0.000 0.462 39 P HA 0.029 nan 4.420 nan 0.000 0.270 39 P C 0.020 177.309 177.300 -0.018 0.000 1.223 39 P CA 0.164 63.258 63.100 -0.010 0.000 0.785 39 P CB 1.482 33.170 31.700 -0.020 0.000 0.923 40 I N -0.132 120.396 120.570 -0.071 0.000 3.518 40 I HA 0.085 4.255 4.170 -0.000 0.000 0.260 40 I C 0.906 176.837 176.117 -0.309 0.000 1.148 40 I CA 0.709 61.858 61.300 -0.252 0.000 1.440 40 I CB 0.391 38.168 38.000 -0.372 0.000 1.485 40 I HN 0.422 nan 8.210 nan 0.000 0.456 41 T N -0.818 113.619 114.554 -0.196 0.000 2.909 41 T HA 0.426 4.776 4.350 -0.000 0.000 0.299 41 T C -1.410 173.325 174.700 0.058 0.000 1.073 41 T CA -0.683 61.340 62.100 -0.129 0.000 0.999 41 T CB 2.240 70.978 68.868 -0.216 0.000 1.098 41 T HN 0.368 nan 8.240 nan 0.000 0.477 42 W N 1.086 122.339 121.300 -0.079 0.000 3.029 42 W HA 0.801 5.461 4.660 0.000 0.000 0.339 42 W C -1.545 174.953 176.519 -0.036 0.000 1.198 42 W CA -1.135 56.181 57.345 -0.049 0.000 1.148 42 W CB 1.145 30.576 29.460 -0.048 0.000 1.451 42 W HN 1.073 nan 8.180 nan 0.000 0.564 43 S N 1.258 117.110 115.700 0.252 0.000 2.547 43 S HA 0.659 5.129 4.470 -0.000 0.000 0.270 43 S C -1.126 173.635 174.600 0.268 0.000 1.150 43 S CA 0.005 58.193 58.200 -0.020 0.000 0.850 43 S CB 1.305 64.444 63.200 -0.101 0.000 1.118 43 S HN 1.117 nan 8.310 nan 0.000 0.461 44 S N 1.562 117.374 115.700 0.186 0.000 2.732 44 S HA 0.738 5.208 4.470 -0.000 0.000 0.293 44 S C 1.131 175.798 174.600 0.112 0.000 1.159 44 S CA -0.221 58.114 58.200 0.224 0.000 0.847 44 S CB 0.737 64.145 63.200 0.347 0.000 1.169 44 S HN 1.432 nan 8.310 nan 0.000 0.501 45 G N 0.079 108.951 108.800 0.121 0.000 2.421 45 G HA2 0.178 4.138 3.960 -0.000 0.000 0.217 45 G HA3 0.178 4.138 3.960 -0.000 0.000 0.217 45 G C 1.228 176.209 174.900 0.136 0.000 1.143 45 G CA 0.663 45.837 45.100 0.124 0.000 0.784 45 G HN 1.076 nan 8.290 nan 0.000 0.541 46 G N 0.853 109.734 108.800 0.136 0.000 2.453 46 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 46 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 46 G C 1.762 176.704 174.900 0.070 0.000 1.201 46 G CA 1.286 46.460 45.100 0.124 0.000 0.784 46 G HN 0.259 nan 8.290 nan 0.000 0.545 47 V N 2.464 122.407 119.914 0.049 0.000 2.243 47 V HA -0.269 3.851 4.120 -0.000 0.000 0.258 47 V C 1.805 177.846 176.094 -0.088 0.000 1.073 47 V CA 2.125 64.382 62.300 -0.072 0.000 1.069 47 V CB -0.658 31.053 31.823 -0.188 0.000 0.681 47 V HN 0.553 nan 8.190 nan 0.000 0.457 48 I N -0.857 119.652 120.570 -0.102 0.000 2.311 48 I HA 0.564 4.734 4.170 -0.000 0.000 0.297 48 I C 1.195 177.194 176.117 -0.196 0.000 1.131 48 I CA 0.222 61.426 61.300 -0.161 0.000 1.289 48 I CB -0.546 37.327 38.000 -0.212 0.000 1.446 48 I HN 0.380 nan 8.210 nan 0.000 0.524 49 G N 5.982 114.700 108.800 -0.137 0.000 2.698 49 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.337 49 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.337 49 G C 0.106 175.020 174.900 0.024 0.000 1.286 49 G CA 0.573 45.612 45.100 -0.101 0.000 1.000 49 G HN 0.860 nan 8.290 nan 0.000 0.547 50 Y N 0.485 120.792 120.300 0.011 0.000 2.617 50 Y HA -0.164 4.386 4.550 -0.000 0.000 0.129 50 Y C 1.128 177.043 175.900 0.025 0.000 1.728 50 Y CA 0.953 59.065 58.100 0.020 0.000 1.326 50 Y CB -0.218 38.249 38.460 0.011 0.000 1.961 50 Y HN 0.479 nan 8.280 nan 0.000 0.273 51 K N 2.412 122.925 120.400 0.188 0.000 2.259 51 K HA 0.517 4.837 4.320 -0.000 0.000 0.249 51 K C 0.773 177.419 176.600 0.076 0.000 0.942 51 K CA 0.249 56.603 56.287 0.112 0.000 0.816 51 K CB 1.978 34.529 32.500 0.086 0.000 1.155 51 K HN 0.788 nan 8.250 nan 0.000 0.428 52 G N 1.488 110.325 108.800 0.062 0.000 2.596 52 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.304 52 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.304 52 G C 0.986 175.901 174.900 0.024 0.000 1.189 52 G CA 0.807 45.932 45.100 0.042 0.000 0.986 52 G HN 0.588 nan 8.290 nan 0.000 0.548 53 S N 0.584 116.290 115.700 0.009 0.000 2.365 53 S HA -0.210 4.260 4.470 -0.000 0.000 0.221 53 S C 2.523 177.087 174.600 -0.060 0.000 1.037 53 S CA 2.326 60.519 58.200 -0.012 0.000 1.060 53 S CB -0.401 62.792 63.200 -0.012 0.000 0.974 53 S HN 0.696 nan 8.310 nan 0.000 0.427 54 R N 1.345 121.776 120.500 -0.116 0.000 2.170 54 R HA -0.086 4.254 4.340 -0.000 0.000 0.242 54 R C 2.282 178.384 176.300 -0.330 0.000 1.145 54 R CA 1.143 57.054 56.100 -0.314 0.000 0.984 54 R CB -0.834 29.176 30.300 -0.485 0.000 0.869 54 R HN 0.532 nan 8.270 nan 0.000 0.455 55 K N 0.442 120.780 120.400 -0.102 0.000 2.034 55 K HA -0.169 4.151 4.320 -0.000 0.000 0.214 55 K C 2.187 178.786 176.600 -0.003 0.000 1.051 55 K CA 1.907 58.201 56.287 0.011 0.000 0.931 55 K CB -0.451 32.087 32.500 0.064 0.000 0.715 55 K HN 0.330 nan 8.250 nan 0.000 0.446 56 G N 0.447 109.237 108.800 -0.016 0.000 2.524 56 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.215 56 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.215 56 G C 0.366 175.248 174.900 -0.031 0.000 1.239 56 G CA 1.049 46.141 45.100 -0.014 0.000 0.798 56 G HN 0.533 nan 8.290 nan 0.000 0.557 57 T N 2.316 116.844 114.554 -0.044 0.000 2.391 57 T HA -0.110 4.240 4.350 -0.000 0.000 0.185 57 T C -0.211 174.497 174.700 0.013 0.000 1.011 57 T CA 0.602 62.688 62.100 -0.024 0.000 1.215 57 T CB 0.543 69.385 68.868 -0.044 0.000 0.974 57 T HN 0.211 nan 8.240 nan 0.000 0.416 58 P HA -0.238 nan 4.420 nan 0.000 0.218 58 P C 1.154 178.521 177.300 0.112 0.000 1.152 58 P CA 1.780 64.908 63.100 0.046 0.000 0.857 58 P CB -0.213 31.513 31.700 0.043 0.000 0.787 59 Y N 1.598 121.909 120.300 0.017 0.000 2.089 59 Y HA -0.133 4.417 4.550 -0.000 0.000 0.282 59 Y C 2.716 178.690 175.900 0.123 0.000 1.139 59 Y CA 1.490 59.627 58.100 0.063 0.000 1.123 59 Y CB -1.432 37.073 38.460 0.075 0.000 0.980 59 Y HN -0.036 nan 8.280 nan 0.000 0.493 60 A N 0.769 123.576 122.820 -0.021 0.000 1.958 60 A HA -0.250 4.070 4.320 -0.000 0.000 0.221 60 A C 2.479 180.030 177.584 -0.054 0.000 1.178 60 A CA 2.592 54.644 52.037 0.025 0.000 0.642 60 A CB -1.624 17.468 19.000 0.153 0.000 0.816 60 A HN 0.690 nan 8.150 nan 0.000 0.453 61 A N -1.045 121.762 122.820 -0.022 0.000 1.933 61 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 61 A C 2.198 179.762 177.584 -0.032 0.000 1.175 61 A CA 1.868 53.897 52.037 -0.014 0.000 0.628 61 A CB -0.562 18.435 19.000 -0.006 0.000 0.814 61 A HN 0.713 nan 8.150 nan 0.000 0.444 62 Q N -0.289 119.486 119.800 -0.041 0.000 1.993 62 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 62 Q C 2.062 178.011 176.000 -0.086 0.000 0.984 62 Q CA 1.637 57.425 55.803 -0.027 0.000 0.837 62 Q CB -0.288 28.482 28.738 0.053 0.000 0.902 62 Q HN 0.654 nan 8.270 nan 0.000 0.423 63 L N 0.423 121.516 121.223 -0.217 0.000 1.997 63 L HA -0.294 4.046 4.340 -0.000 0.000 0.216 63 L C 2.660 179.455 176.870 -0.125 0.000 1.074 63 L CA 1.509 56.217 54.840 -0.219 0.000 0.763 63 L CB -0.817 41.017 42.059 -0.375 0.000 0.890 63 L HN 0.388 nan 8.230 nan 0.000 0.434 64 A N -0.307 122.456 122.820 -0.095 0.000 1.883 64 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 64 A C 2.532 180.099 177.584 -0.029 0.000 1.186 64 A CA 1.989 53.997 52.037 -0.048 0.000 0.624 64 A CB -0.862 18.139 19.000 0.002 0.000 0.822 64 A HN 0.462 nan 8.150 nan 0.000 0.444 65 A N 0.007 122.815 122.820 -0.020 0.000 1.859 65 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 65 A C 2.203 179.778 177.584 -0.014 0.000 1.209 65 A CA 1.854 53.887 52.037 -0.006 0.000 0.639 65 A CB -0.931 18.067 19.000 -0.003 0.000 0.835 65 A HN 0.515 nan 8.150 nan 0.000 0.450 66 L N -0.712 120.497 121.223 -0.025 0.000 1.956 66 L HA -0.272 4.068 4.340 -0.000 0.000 0.216 66 L C 2.550 179.398 176.870 -0.037 0.000 1.073 66 L CA 1.867 56.692 54.840 -0.025 0.000 0.762 66 L CB -0.961 41.082 42.059 -0.027 0.000 0.889 66 L HN 0.486 nan 8.230 nan 0.000 0.433 67 D N 0.151 120.517 120.400 -0.057 0.000 2.204 67 D HA -0.297 4.343 4.640 -0.000 0.000 0.189 67 D C 2.069 178.327 176.300 -0.070 0.000 1.006 67 D CA 2.083 56.038 54.000 -0.076 0.000 0.855 67 D CB -0.077 40.661 40.800 -0.104 0.000 0.946 67 D HN 0.319 nan 8.370 nan 0.000 0.448 68 A N 0.643 123.431 122.820 -0.053 0.000 1.884 68 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 68 A C 2.485 180.049 177.584 -0.033 0.000 1.197 68 A CA 3.474 55.489 52.037 -0.037 0.000 0.637 68 A CB -1.369 17.635 19.000 0.007 0.000 0.827 68 A HN 0.428 nan 8.150 nan 0.000 0.450 69 A N -0.410 122.398 122.820 -0.020 0.000 1.835 69 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 69 A C 2.047 179.623 177.584 -0.014 0.000 1.199 69 A CA 1.987 54.017 52.037 -0.012 0.000 0.615 69 A CB -0.708 18.289 19.000 -0.005 0.000 0.838 69 A HN 0.543 nan 8.150 nan 0.000 0.444 70 K N -0.148 120.242 120.400 -0.018 0.000 2.097 70 K HA -0.276 4.044 4.320 -0.000 0.000 0.214 70 K C 2.110 178.703 176.600 -0.011 0.000 1.052 70 K CA 2.230 58.508 56.287 -0.015 0.000 0.932 70 K CB -0.272 32.212 32.500 -0.027 0.000 0.716 70 K HN 0.474 nan 8.250 nan 0.000 0.455 71 K N -0.043 120.338 120.400 -0.031 0.000 2.031 71 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 71 K C 2.167 178.767 176.600 0.001 0.000 1.049 71 K CA 1.135 57.406 56.287 -0.028 0.000 0.939 71 K CB -0.087 32.362 32.500 -0.084 0.000 0.717 71 K HN 0.156 nan 8.250 nan 0.000 0.438 72 A N 0.942 123.742 122.820 -0.033 0.000 2.168 72 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 72 A C 1.871 179.490 177.584 0.059 0.000 1.152 72 A CA 0.838 52.859 52.037 -0.026 0.000 0.716 72 A CB -0.280 18.689 19.000 -0.052 0.000 0.794 72 A HN 0.141 nan 8.150 nan 0.000 0.465 73 M N -0.588 119.040 119.600 0.046 0.000 2.374 73 M HA -0.044 4.436 4.480 -0.000 0.000 0.264 73 M C 2.275 178.620 176.300 0.076 0.000 1.067 73 M CA 1.207 56.537 55.300 0.049 0.000 1.103 73 M CB -1.320 31.296 32.600 0.026 0.000 1.402 73 M HN 0.510 nan 8.290 nan 0.000 0.444 74 A N -0.739 122.151 122.820 0.116 0.000 1.843 74 A HA -0.125 4.195 4.320 -0.000 0.000 0.213 74 A C 1.548 179.227 177.584 0.158 0.000 1.202 74 A CA 0.889 53.001 52.037 0.125 0.000 0.607 74 A CB -1.063 18.028 19.000 0.153 0.000 0.847 74 A HN 0.396 nan 8.150 nan 0.000 0.445 75 Y N 0.664 120.964 120.300 -0.000 0.000 2.797 75 Y HA 0.155 4.705 4.550 -0.000 0.000 0.307 75 Y C 1.865 177.768 175.900 0.006 0.000 1.168 75 Y CA 0.423 58.526 58.100 0.005 0.000 1.388 75 Y CB -1.027 37.439 38.460 0.011 0.000 0.985 75 Y HN 0.526 nan 8.280 nan 0.000 0.545 76 G N -0.950 107.929 108.800 0.132 0.000 2.160 76 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.251 76 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.251 76 G C 0.444 175.386 174.900 0.071 0.000 1.008 76 G CA 0.000 45.146 45.100 0.076 0.000 0.724 76 G HN 0.118 nan 8.290 nan 0.000 0.514 77 M N -0.739 118.910 119.600 0.082 0.000 2.245 77 M HA 0.208 4.688 4.480 -0.000 0.000 0.312 77 M C 1.377 177.699 176.300 0.036 0.000 1.070 77 M CA 1.231 56.565 55.300 0.055 0.000 1.162 77 M CB 0.632 33.258 32.600 0.043 0.000 1.448 77 M HN 0.543 nan 8.290 nan 0.000 0.446 78 Q N -0.066 119.750 119.800 0.027 0.000 2.166 78 Q HA 0.105 4.445 4.340 -0.000 0.000 0.161 78 Q C -0.225 175.783 176.000 0.012 0.000 0.624 78 Q CA -0.087 55.727 55.803 0.018 0.000 0.876 78 Q CB 0.472 29.220 28.738 0.017 0.000 1.140 78 Q HN 0.734 nan 8.270 nan 0.000 0.347 79 S N 1.161 116.868 115.700 0.012 0.000 2.525 79 S HA 0.587 5.057 4.470 -0.000 0.000 0.278 79 S C -0.635 173.967 174.600 0.004 0.000 1.234 79 S CA -0.407 57.797 58.200 0.006 0.000 1.058 79 S CB 0.847 64.050 63.200 0.005 0.000 0.983 79 S HN 0.124 nan 8.310 nan 0.000 0.495 80 V N 3.828 123.739 119.914 -0.004 0.000 2.971 80 V HA 0.461 4.581 4.120 -0.000 0.000 0.309 80 V C -1.449 174.628 176.094 -0.028 0.000 1.130 80 V CA -1.104 61.189 62.300 -0.013 0.000 0.964 80 V CB 2.386 34.203 31.823 -0.010 0.000 1.029 80 V HN 0.837 nan 8.190 nan 0.000 0.427 81 D N 1.784 122.156 120.400 -0.048 0.000 2.303 81 D HA 0.570 5.210 4.640 -0.000 0.000 0.236 81 D C -0.471 175.761 176.300 -0.113 0.000 1.068 81 D CA -0.202 53.755 54.000 -0.072 0.000 0.830 81 D CB 2.002 42.755 40.800 -0.078 0.000 1.109 81 D HN 0.330 nan 8.370 nan 0.000 0.496 82 V N 3.360 123.214 119.914 -0.099 0.000 2.509 82 V HA 0.438 4.558 4.120 -0.000 0.000 0.284 82 V C 0.213 176.215 176.094 -0.154 0.000 1.047 82 V CA -0.599 61.632 62.300 -0.115 0.000 0.952 82 V CB 1.108 32.892 31.823 -0.064 0.000 0.988 82 V HN 0.453 nan 8.190 nan 0.000 0.469 83 I N 5.086 125.527 120.570 -0.216 0.000 2.439 83 I HA 0.411 4.581 4.170 -0.000 0.000 0.283 83 I C -0.362 175.703 176.117 -0.086 0.000 1.023 83 I CA -0.837 60.337 61.300 -0.210 0.000 1.100 83 I CB 1.841 39.576 38.000 -0.442 0.000 1.238 83 I HN 0.419 nan 8.210 nan 0.000 0.445 84 V N 3.709 123.599 119.914 -0.040 0.000 2.567 84 V HA 0.648 4.768 4.120 -0.000 0.000 0.289 84 V C 0.040 176.144 176.094 0.017 0.000 1.049 84 V CA -0.580 61.716 62.300 -0.007 0.000 0.969 84 V CB 1.278 33.088 31.823 -0.022 0.000 0.995 84 V HN 0.701 nan 8.190 nan 0.000 0.471 85 R N 2.633 123.150 120.500 0.028 0.000 2.515 85 R HA 0.664 5.004 4.340 -0.000 0.000 0.291 85 R C 0.206 176.484 176.300 -0.036 0.000 1.046 85 R CA 0.170 56.294 56.100 0.040 0.000 0.914 85 R CB 1.742 32.123 30.300 0.136 0.000 1.191 85 R HN 1.543 nan 8.270 nan 0.000 0.435 86 G N 1.505 110.280 108.800 -0.041 0.000 2.660 86 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.247 86 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.247 86 G C -0.455 174.386 174.900 -0.098 0.000 1.328 86 G CA -0.307 44.741 45.100 -0.087 0.000 0.884 86 G HN 0.536 nan 8.290 nan 0.000 0.531 87 T N -0.731 113.746 114.554 -0.129 0.000 2.572 87 T HA 0.964 5.314 4.350 -0.000 0.000 0.244 87 T C 0.688 175.125 174.700 -0.439 0.000 0.860 87 T CA 0.797 62.786 62.100 -0.184 0.000 1.125 87 T CB 1.152 69.997 68.868 -0.039 0.000 1.491 87 T HN 2.819 nan 8.240 nan 0.000 0.532 88 G N -0.016 108.301 108.800 -0.804 0.000 2.770 88 G HA2 0.433 4.393 3.960 -0.000 0.000 0.686 88 G HA3 0.433 4.393 3.960 -0.000 0.000 0.686 88 G C -0.284 174.322 174.900 -0.491 0.000 1.180 88 G CA -0.530 43.937 45.100 -1.057 0.000 0.767 88 G HN 1.175 nan 8.290 nan 0.000 0.646 89 A N 0.720 123.321 122.820 -0.366 0.000 2.526 89 A HA 0.650 4.970 4.320 -0.000 0.000 0.267 89 A C 1.808 179.321 177.584 -0.119 0.000 1.095 89 A CA 2.219 54.168 52.037 -0.147 0.000 0.775 89 A CB -0.405 18.561 19.000 -0.057 0.000 1.036 89 A HN 2.914 nan 8.150 nan 0.000 0.510 90 G N 1.885 110.631 108.800 -0.090 0.000 2.421 90 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.188 90 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.188 90 G C 1.275 176.138 174.900 -0.063 0.000 1.001 90 G CA 0.490 45.555 45.100 -0.059 0.000 0.693 90 G HN 0.800 nan 8.290 nan 0.000 0.479 91 R N 0.926 121.369 120.500 -0.096 0.000 2.092 91 R HA -0.036 4.304 4.340 -0.000 0.000 0.226 91 R C 2.078 178.350 176.300 -0.047 0.000 1.140 91 R CA 2.160 58.212 56.100 -0.081 0.000 0.910 91 R CB -0.545 29.692 30.300 -0.106 0.000 0.822 91 R HN 0.242 nan 8.270 nan 0.000 0.433 92 E N 0.663 120.836 120.200 -0.044 0.000 2.114 92 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 92 E C 2.024 178.615 176.600 -0.014 0.000 1.008 92 E CA 1.432 57.817 56.400 -0.025 0.000 0.810 92 E CB -0.214 29.474 29.700 -0.021 0.000 0.739 92 E HN 0.291 nan 8.360 nan 0.000 0.456 93 Q N 0.008 119.801 119.800 -0.012 0.000 2.014 93 Q HA -0.177 4.163 4.340 -0.000 0.000 0.207 93 Q C 2.124 178.128 176.000 0.007 0.000 0.993 93 Q CA 2.049 57.855 55.803 0.005 0.000 0.850 93 Q CB -0.870 27.877 28.738 0.015 0.000 0.916 93 Q HN 0.310 nan 8.270 nan 0.000 0.417 94 A N 0.996 123.815 122.820 -0.001 0.000 1.884 94 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 94 A C 2.289 179.874 177.584 0.002 0.000 1.197 94 A CA 2.028 54.066 52.037 0.001 0.000 0.637 94 A CB -1.088 17.911 19.000 -0.001 0.000 0.827 94 A HN 0.488 nan 8.150 nan 0.000 0.450 95 I N -1.421 119.147 120.570 -0.004 0.000 2.145 95 I HA -0.364 3.806 4.170 -0.000 0.000 0.244 95 I C 2.726 178.843 176.117 -0.000 0.000 1.075 95 I CA 2.047 63.343 61.300 -0.005 0.000 1.332 95 I CB -0.416 37.578 38.000 -0.011 0.000 1.033 95 I HN 0.259 nan 8.210 nan 0.000 0.410 96 R N 0.870 121.372 120.500 0.003 0.000 2.113 96 R HA -0.214 4.126 4.340 -0.000 0.000 0.244 96 R C 2.333 178.639 176.300 0.011 0.000 1.142 96 R CA 2.025 58.130 56.100 0.008 0.000 0.953 96 R CB -0.874 29.435 30.300 0.015 0.000 0.860 96 R HN 0.487 nan 8.270 nan 0.000 0.438 97 A N 0.444 123.272 122.820 0.013 0.000 1.834 97 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 97 A C 2.200 179.788 177.584 0.007 0.000 1.203 97 A CA 1.771 53.816 52.037 0.013 0.000 0.621 97 A CB -0.987 18.019 19.000 0.010 0.000 0.841 97 A HN 0.293 nan 8.150 nan 0.000 0.446 98 L N -0.887 120.339 121.223 0.004 0.000 1.991 98 L HA -0.376 3.964 4.340 -0.000 0.000 0.221 98 L C 2.966 179.836 176.870 0.001 0.000 1.079 98 L CA 2.275 57.116 54.840 0.002 0.000 0.778 98 L CB -1.020 41.039 42.059 -0.000 0.000 0.893 98 L HN 0.546 nan 8.230 nan 0.000 0.437 99 Q N -0.716 119.085 119.800 0.000 0.000 2.197 99 Q HA -0.273 4.067 4.340 -0.000 0.000 0.211 99 Q C 2.102 178.104 176.000 0.003 0.000 0.993 99 Q CA 1.968 57.771 55.803 -0.000 0.000 0.883 99 Q CB -0.245 28.492 28.738 -0.000 0.000 0.916 99 Q HN 0.646 nan 8.270 nan 0.000 0.418 100 A N 0.499 123.323 122.820 0.005 0.000 1.991 100 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 100 A C 1.823 179.411 177.584 0.006 0.000 1.487 100 A CA 1.484 53.526 52.037 0.007 0.000 0.603 100 A CB -1.057 17.950 19.000 0.011 0.000 1.112 100 A HN 0.494 nan 8.150 nan 0.000 0.492 101 S N -1.563 114.141 115.700 0.007 0.000 3.668 101 S HA -0.267 4.203 4.470 -0.000 0.000 0.536 101 S C 1.673 176.276 174.600 0.005 0.000 0.946 101 S CA 3.053 61.256 58.200 0.005 0.000 3.397 101 S CB -1.679 61.522 63.200 0.002 0.000 2.325 101 S HN 2.329 nan 8.310 nan 0.000 0.495 102 G N 0.684 109.486 108.800 0.005 0.000 4.242 102 G HA2 0.343 4.303 3.960 -0.000 0.000 0.159 102 G HA3 0.343 4.303 3.960 -0.000 0.000 0.159 102 G C 0.061 174.965 174.900 0.006 0.000 0.921 102 G CA -0.043 45.061 45.100 0.006 0.000 0.910 102 G HN 0.752 nan 8.290 nan 0.000 0.419 103 L N 1.558 122.784 121.223 0.006 0.000 2.483 103 L HA 0.428 4.768 4.340 -0.000 0.000 0.276 103 L C 0.580 177.452 176.870 0.003 0.000 1.213 103 L CA -0.243 54.600 54.840 0.006 0.000 0.843 103 L CB 0.676 42.737 42.059 0.005 0.000 1.107 103 L HN 0.092 nan 8.230 nan 0.000 0.487 104 Q N 1.483 121.285 119.800 0.003 0.000 2.294 104 Q HA 0.252 4.592 4.340 -0.000 0.000 0.257 104 Q C -0.870 175.128 176.000 -0.003 0.000 0.955 104 Q CA -0.153 55.650 55.803 0.000 0.000 0.936 104 Q CB 1.457 30.195 28.738 0.001 0.000 1.188 104 Q HN 0.393 nan 8.270 nan 0.000 0.420 105 V N 6.519 126.430 119.914 -0.006 0.000 2.221 105 V HA 0.099 4.219 4.120 -0.000 0.000 0.258 105 V C 0.816 176.903 176.094 -0.013 0.000 1.179 105 V CA -0.413 61.880 62.300 -0.011 0.000 1.022 105 V CB 0.411 32.227 31.823 -0.011 0.000 1.228 105 V HN 0.741 nan 8.190 nan 0.000 0.487 106 K N 2.105 122.497 120.400 -0.014 0.000 2.211 106 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 106 K C 0.931 177.521 176.600 -0.018 0.000 1.047 106 K CA 1.115 57.394 56.287 -0.014 0.000 0.935 106 K CB -0.031 32.461 32.500 -0.013 0.000 0.728 106 K HN 0.798 nan 8.250 nan 0.000 0.452 107 S N -1.170 114.515 115.700 -0.025 0.000 2.611 107 S HA 0.644 5.114 4.470 -0.000 0.000 0.268 107 S C -0.902 173.675 174.600 -0.039 0.000 1.156 107 S CA -1.133 57.050 58.200 -0.029 0.000 0.817 107 S CB 1.482 64.663 63.200 -0.031 0.000 1.122 107 S HN 0.008 nan 8.310 nan 0.000 0.466 108 I N 0.826 121.374 120.570 -0.037 0.000 2.656 108 I HA 0.693 4.863 4.170 -0.000 0.000 0.292 108 I C -1.430 174.663 176.117 -0.041 0.000 1.144 108 I CA -1.001 60.273 61.300 -0.042 0.000 1.038 108 I CB 2.291 40.272 38.000 -0.031 0.000 1.244 108 I HN 0.559 nan 8.210 nan 0.000 0.420 109 V N 3.878 123.761 119.914 -0.051 0.000 2.777 109 V HA 0.248 4.368 4.120 -0.000 0.000 0.306 109 V C -0.919 175.152 176.094 -0.038 0.000 1.112 109 V CA -0.610 61.665 62.300 -0.042 0.000 0.917 109 V CB 2.461 34.255 31.823 -0.049 0.000 1.018 109 V HN 0.744 nan 8.190 nan 0.000 0.426 110 D N 3.150 123.538 120.400 -0.021 0.000 2.316 110 D HA 0.188 4.828 4.640 -0.000 0.000 0.245 110 D C -0.524 175.775 176.300 -0.002 0.000 1.171 110 D CA 0.116 54.109 54.000 -0.011 0.000 0.856 110 D CB 1.706 42.503 40.800 -0.006 0.000 1.090 110 D HN 0.695 nan 8.370 nan 0.000 0.476 111 D N 2.705 123.109 120.400 0.007 0.000 2.788 111 D HA 0.084 4.724 4.640 -0.000 0.000 0.289 111 D C -0.578 175.742 176.300 0.033 0.000 1.340 111 D CA -0.314 53.699 54.000 0.021 0.000 0.831 111 D CB 0.317 41.134 40.800 0.028 0.000 1.103 111 D HN 0.132 nan 8.370 nan 0.000 0.476 112 T N 3.255 117.824 114.554 0.025 0.000 2.871 112 T HA 0.134 4.484 4.350 -0.000 0.000 0.296 112 T C -2.080 172.631 174.700 0.019 0.000 0.998 112 T CA -0.720 61.395 62.100 0.025 0.000 1.162 112 T CB 0.853 69.729 68.868 0.013 0.000 0.947 112 T HN 0.245 nan 8.240 nan 0.000 0.536 113 P HA 0.271 nan 4.420 nan 0.000 0.268 113 P C -0.862 176.428 177.300 -0.017 0.000 1.205 113 P CA -0.279 62.816 63.100 -0.007 0.000 0.771 113 P CB 0.846 32.540 31.700 -0.010 0.000 0.858 114 V N 4.551 124.445 119.914 -0.034 0.000 2.752 114 V HA 0.438 4.558 4.120 -0.000 0.000 0.302 114 V C -2.528 173.523 176.094 -0.071 0.000 1.133 114 V CA -1.712 60.576 62.300 -0.020 0.000 0.919 114 V CB 2.024 33.868 31.823 0.034 0.000 1.026 114 V HN 0.587 nan 8.190 nan 0.000 0.429 115 P HA 0.483 nan 4.420 nan 0.000 0.276 115 P C -0.760 176.569 177.300 0.048 0.000 1.244 115 P CA -0.201 62.850 63.100 -0.082 0.000 0.801 115 P CB 0.798 32.477 31.700 -0.034 0.000 1.006 116 H N 0.857 119.925 119.070 -0.002 0.000 2.640 116 H HA 0.231 4.787 4.556 -0.000 0.000 0.312 116 H C -0.155 175.173 175.328 0.000 0.000 1.110 116 H CA -0.519 55.529 56.048 -0.000 0.000 1.098 116 H CB -1.067 28.695 29.762 0.000 0.000 1.485 116 H HN 0.418 nan 8.280 nan 0.000 0.526 117 N N 0.249 119.013 118.700 0.107 0.000 2.596 117 N HA -0.104 4.636 4.740 -0.000 0.000 0.274 117 N C 0.626 176.160 175.510 0.040 0.000 1.258 117 N CA 0.766 53.851 53.050 0.058 0.000 0.636 117 N CB -0.754 37.764 38.487 0.052 0.000 0.928 117 N HN 0.646 nan 8.380 nan 0.000 0.540 118 G N -0.126 108.688 108.800 0.022 0.000 2.451 118 G HA2 0.183 4.143 3.960 -0.000 0.000 0.188 118 G HA3 0.183 4.143 3.960 -0.000 0.000 0.188 118 G C 0.204 175.110 174.900 0.010 0.000 1.512 118 G CA 0.329 45.436 45.100 0.012 0.000 0.679 118 G HN 0.548 nan 8.290 nan 0.000 0.640 119 C N 1.913 121.216 119.300 0.005 0.000 2.527 119 C HA 0.591 5.051 4.460 -0.000 0.000 0.396 119 C C 0.942 175.943 174.990 0.019 0.000 1.289 119 C CA -0.807 58.216 59.018 0.009 0.000 2.047 119 C CB 0.204 27.946 27.740 0.003 0.000 2.568 119 C HN 0.566 nan 8.230 nan 0.000 0.573 120 R N 5.349 125.863 120.500 0.024 0.000 2.446 120 R HA 0.169 4.509 4.340 -0.000 0.000 0.314 120 R C -1.759 174.573 176.300 0.052 0.000 1.003 120 R CA -0.450 55.671 56.100 0.035 0.000 1.018 120 R CB 0.233 30.551 30.300 0.030 0.000 0.945 120 R HN 0.599 nan 8.270 nan 0.000 0.419 121 P HA 0.039 nan 4.420 nan 0.000 0.272 121 P C -1.128 176.263 177.300 0.152 0.000 1.240 121 P CA -0.255 62.925 63.100 0.132 0.000 0.791 121 P CB 0.624 32.425 31.700 0.168 0.000 0.978 122 K N 0.628 121.158 120.400 0.217 0.000 2.219 122 K HA 0.133 4.453 4.320 -0.000 0.000 0.258 122 K C 1.319 177.950 176.600 0.052 0.000 1.008 122 K CA -0.783 55.575 56.287 0.117 0.000 0.928 122 K CB 0.774 33.340 32.500 0.110 0.000 0.983 122 K HN 0.280 nan 8.250 nan 0.000 0.484 123 K N 1.211 121.602 120.400 -0.015 0.000 2.071 123 K HA -0.322 3.998 4.320 -0.000 0.000 0.217 123 K C 1.716 178.223 176.600 -0.155 0.000 1.054 123 K CA 1.832 58.084 56.287 -0.058 0.000 0.937 123 K CB -0.033 32.430 32.500 -0.062 0.000 0.719 123 K HN 0.514 nan 8.250 nan 0.000 0.454 124 K N 0.017 120.232 120.400 -0.307 0.000 2.066 124 K HA -0.212 4.108 4.320 -0.000 0.000 0.221 124 K C 1.647 177.826 176.600 -0.701 0.000 1.056 124 K CA 2.214 58.101 56.287 -0.667 0.000 0.950 124 K CB -0.479 31.289 32.500 -1.221 0.000 0.726 124 K HN 0.336 nan 8.250 nan 0.000 0.456 125 F N 0.247 120.188 119.950 -0.014 0.000 2.684 125 F HA 0.287 4.814 4.527 -0.000 0.000 0.298 125 F C 1.525 177.319 175.800 -0.010 0.000 1.120 125 F CA -0.561 57.429 58.000 -0.015 0.000 1.332 125 F CB 0.078 39.072 39.000 -0.011 0.000 0.986 125 F HN -0.158 nan 8.300 nan 0.000 0.524 126 R N 1.023 121.575 120.500 0.087 0.000 1.451 126 R HA 0.079 4.419 4.340 -0.000 0.000 0.066 126 R C 0.256 176.584 176.300 0.048 0.000 0.461 126 R CA -0.043 56.096 56.100 0.064 0.000 2.066 126 R CB -0.080 30.235 30.300 0.025 0.000 0.491 126 R HN -0.057 nan 8.270 nan 0.000 0.765 127 K N -0.997 119.418 120.400 0.025 0.000 6.244 127 K HA -0.228 4.092 4.320 -0.000 0.000 0.672 127 K C -0.383 176.231 176.600 0.025 0.000 1.917 127 K CA 1.036 57.334 56.287 0.018 0.000 1.561 127 K CB -0.936 31.569 32.500 0.009 0.000 1.816 127 K HN 0.810 nan 8.250 nan 0.000 0.310 128 A N 1.161 123.993 122.820 0.020 0.000 2.018 128 A HA 0.226 4.546 4.320 -0.000 0.000 0.165 128 A C 0.232 177.825 177.584 0.015 0.000 1.969 128 A CA 1.225 53.274 52.037 0.020 0.000 1.528 128 A CB -0.290 18.726 19.000 0.026 0.000 1.630 128 A HN 1.917 nan 8.150 nan 0.000 0.325 129 S N 0.000 115.708 115.700 0.013 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.206 58.200 0.010 0.000 1.107 129 S CB 0.000 63.204 63.200 0.007 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517