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 2hgr_1_N 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 0.000 176.388 176.600 -0.353 0.000 0.988 11 K CA 0.000 55.956 56.287 -0.552 0.000 0.838 11 K CB 0.000 32.336 32.500 -0.274 0.000 1.064 12 R N 1.039 121.403 120.500 -0.227 0.000 2.062 12 R HA 0.024 4.364 4.340 -0.000 0.000 0.226 12 R C -0.429 175.887 176.300 0.027 0.000 1.125 12 R CA 1.303 57.391 56.100 -0.019 0.000 0.966 12 R CB 0.299 30.706 30.300 0.177 0.000 0.861 12 R HN 0.329 nan 8.270 nan 0.000 0.433 13 Q N -1.089 118.757 119.800 0.077 0.000 2.150 13 Q HA -0.087 4.253 4.340 -0.000 0.000 0.295 13 Q C -1.495 174.538 176.000 0.055 0.000 1.014 13 Q CA 0.360 56.197 55.803 0.057 0.000 0.616 13 Q CB -1.669 27.081 28.738 0.021 0.000 0.797 13 Q HN 0.190 nan 8.270 nan 0.000 0.323 14 V N 0.247 120.198 119.914 0.062 0.000 4.682 14 V HA 0.326 4.446 4.120 -0.000 0.000 0.552 14 V C 1.226 177.346 176.094 0.044 0.000 1.694 14 V CA 0.072 62.401 62.300 0.047 0.000 2.718 14 V CB 0.998 32.850 31.823 0.048 0.000 0.661 14 V HN 0.795 nan 8.190 nan 0.000 0.548 15 A N 0.362 123.206 122.820 0.040 0.000 2.302 15 A HA -0.204 4.116 4.320 -0.000 0.000 0.222 15 A C 1.218 178.819 177.584 0.027 0.000 1.191 15 A CA 2.447 54.504 52.037 0.033 0.000 0.688 15 A CB -0.057 18.958 19.000 0.026 0.000 0.819 15 A HN 0.796 nan 8.150 nan 0.000 0.502 16 S N -2.152 113.565 115.700 0.028 0.000 2.594 16 S HA 0.634 5.104 4.470 -0.000 0.000 0.296 16 S C 0.028 174.646 174.600 0.030 0.000 1.124 16 S CA 0.096 58.312 58.200 0.025 0.000 1.011 16 S CB 1.241 64.454 63.200 0.022 0.000 1.016 16 S HN 1.115 nan 8.310 nan 0.000 0.485 17 G N 3.193 112.012 108.800 0.032 0.000 2.815 17 G HA2 0.672 4.632 3.960 -0.000 0.000 0.305 17 G HA3 0.672 4.632 3.960 -0.000 0.000 0.305 17 G C -1.954 172.982 174.900 0.061 0.000 1.277 17 G CA -0.831 44.296 45.100 0.044 0.000 0.795 17 G HN 0.611 nan 8.290 nan 0.000 0.528 18 R N -0.673 119.889 120.500 0.103 0.000 2.599 18 R HA 0.751 5.091 4.340 -0.000 0.000 0.295 18 R C -0.461 175.968 176.300 0.214 0.000 0.963 18 R CA -0.298 55.899 56.100 0.161 0.000 0.883 18 R CB 2.106 32.598 30.300 0.319 0.000 1.171 18 R HN 0.748 nan 8.270 nan 0.000 0.450 19 A N 2.714 125.614 122.820 0.135 0.000 2.291 19 A HA 0.536 4.856 4.320 -0.000 0.000 0.311 19 A C -1.363 176.283 177.584 0.103 0.000 1.224 19 A CA -0.581 51.544 52.037 0.147 0.000 0.821 19 A CB 0.340 19.375 19.000 0.058 0.000 1.172 19 A HN 0.624 nan 8.150 nan 0.000 0.494 20 Y N 2.823 123.137 120.300 0.023 0.000 2.367 20 Y HA 0.433 4.983 4.550 -0.000 0.000 0.342 20 Y C 0.392 176.314 175.900 0.036 0.000 0.979 20 Y CA -0.780 57.336 58.100 0.027 0.000 1.161 20 Y CB 1.050 39.528 38.460 0.030 0.000 1.155 20 Y HN 0.531 nan 8.280 nan 0.000 0.503 21 I N 3.947 124.556 120.570 0.063 0.000 2.307 21 I HA 0.328 4.498 4.170 -0.000 0.000 0.289 21 I C -0.332 175.849 176.117 0.107 0.000 1.021 21 I CA -0.479 60.855 61.300 0.056 0.000 1.224 21 I CB 0.745 38.746 38.000 0.001 0.000 1.376 21 I HN 0.639 nan 8.210 nan 0.000 0.470 22 H N 5.939 125.007 119.070 -0.005 0.000 2.589 22 H HA 0.813 5.369 4.556 -0.000 0.000 0.351 22 H C -1.717 173.571 175.328 -0.066 0.000 1.074 22 H CA -0.785 55.249 56.048 -0.022 0.000 1.203 22 H CB 1.954 31.719 29.762 0.004 0.000 1.558 22 H HN 0.816 nan 8.280 nan 0.000 0.522 23 A N 3.793 126.650 122.820 0.062 0.000 2.488 23 A HA 0.424 4.744 4.320 -0.000 0.000 0.298 23 A C -0.260 177.212 177.584 -0.187 0.000 1.044 23 A CA -0.233 51.695 52.037 -0.182 0.000 0.693 23 A CB 1.681 20.563 19.000 -0.197 0.000 1.272 23 A HN 0.844 nan 8.150 nan 0.000 0.402 24 S N 0.757 116.334 115.700 -0.205 0.000 2.301 24 S HA 0.621 5.091 4.470 -0.000 0.000 0.245 24 S C -0.258 174.202 174.600 -0.234 0.000 1.191 24 S CA 0.109 58.251 58.200 -0.097 0.000 1.032 24 S CB 0.134 63.330 63.200 -0.006 0.000 1.104 24 S HN 0.808 nan 8.310 nan 0.000 0.453 25 Y N 1.255 121.570 120.300 0.025 0.000 2.555 25 Y HA 0.527 5.077 4.550 -0.000 0.000 0.317 25 Y C 0.260 176.156 175.900 -0.005 0.000 0.928 25 Y CA -0.495 57.614 58.100 0.015 0.000 1.116 25 Y CB 0.176 38.652 38.460 0.028 0.000 1.169 25 Y HN 0.751 nan 8.280 nan 0.000 0.627 26 N N 2.445 121.188 118.700 0.071 0.000 3.838 26 N HA -0.055 4.685 4.740 -0.000 0.000 0.111 26 N C -1.780 173.712 175.510 -0.029 0.000 0.901 26 N CA 0.123 53.183 53.050 0.016 0.000 2.890 26 N CB -0.416 38.084 38.487 0.022 0.000 1.389 26 N HN 0.435 nan 8.380 nan 0.000 0.789 27 N N 0.275 118.943 118.700 -0.052 0.000 7.727 27 N HA -0.069 4.671 4.740 -0.000 0.000 0.053 27 N C -1.879 173.556 175.510 -0.125 0.000 1.307 27 N CA 0.179 53.181 53.050 -0.079 0.000 1.826 27 N CB -0.055 38.383 38.487 -0.082 0.000 0.907 27 N HN 0.146 nan 8.380 nan 0.000 1.269 28 T N 3.156 117.638 114.554 -0.121 0.000 2.916 28 T HA 0.923 5.273 4.350 -0.000 0.000 0.292 28 T C -0.158 174.438 174.700 -0.172 0.000 1.064 28 T CA -0.548 61.451 62.100 -0.169 0.000 1.011 28 T CB 1.229 70.024 68.868 -0.122 0.000 1.152 28 T HN 0.535 nan 8.240 nan 0.000 0.510 29 I N -1.811 118.631 120.570 -0.213 0.000 3.102 29 I HA 0.931 5.101 4.170 -0.000 0.000 0.310 29 I C -1.794 174.279 176.117 -0.073 0.000 1.246 29 I CA -1.166 60.027 61.300 -0.178 0.000 0.979 29 I CB 2.215 40.028 38.000 -0.311 0.000 1.267 29 I HN 0.387 nan 8.210 nan 0.000 0.451 30 V N 1.703 121.615 119.914 -0.004 0.000 2.932 30 V HA 0.529 4.649 4.120 -0.000 0.000 0.307 30 V C -0.490 175.695 176.094 0.151 0.000 1.147 30 V CA -0.267 62.081 62.300 0.081 0.000 0.951 30 V CB 2.390 34.262 31.823 0.080 0.000 1.031 30 V HN 0.925 nan 8.190 nan 0.000 0.426 31 T N 5.045 119.703 114.554 0.174 0.000 2.829 31 T HA 0.693 5.043 4.350 -0.000 0.000 0.280 31 T C -0.503 174.297 174.700 0.166 0.000 0.999 31 T CA -0.198 62.011 62.100 0.181 0.000 0.983 31 T CB 1.101 70.017 68.868 0.080 0.000 0.968 31 T HN 0.402 nan 8.240 nan 0.000 0.446 32 I N 3.563 124.199 120.570 0.109 0.000 2.354 32 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 32 I C 0.647 176.771 176.117 0.012 0.000 0.989 32 I CA -0.570 60.760 61.300 0.050 0.000 1.188 32 I CB 1.731 39.710 38.000 -0.035 0.000 1.342 32 I HN 0.661 nan 8.210 nan 0.000 0.457 33 T N 1.022 115.596 114.554 0.033 0.000 2.916 33 T HA 0.393 4.743 4.350 -0.000 0.000 0.292 33 T C -0.431 174.282 174.700 0.022 0.000 1.055 33 T CA -0.989 61.113 62.100 0.003 0.000 1.009 33 T CB 2.016 70.873 68.868 -0.018 0.000 1.118 33 T HN 0.595 nan 8.240 nan 0.000 0.497 34 D N 0.845 121.255 120.400 0.016 0.000 2.356 34 D HA 0.165 4.805 4.640 -0.000 0.000 0.258 34 D C -1.743 174.582 176.300 0.042 0.000 1.279 34 D CA -1.431 52.587 54.000 0.030 0.000 1.016 34 D CB -0.326 40.495 40.800 0.034 0.000 1.107 34 D HN 0.244 nan 8.370 nan 0.000 0.544 35 P HA -0.080 nan 4.420 nan 0.000 0.221 35 P C 0.460 177.787 177.300 0.045 0.000 1.145 35 P CA 1.293 64.419 63.100 0.043 0.000 0.795 35 P CB 0.209 31.929 31.700 0.034 0.000 0.775 36 D N -1.726 118.695 120.400 0.036 0.000 2.458 36 D HA 0.089 4.729 4.640 -0.000 0.000 0.252 36 D C 1.821 178.136 176.300 0.024 0.000 1.221 36 D CA 1.460 55.478 54.000 0.029 0.000 0.985 36 D CB -0.608 40.204 40.800 0.020 0.000 1.050 36 D HN 0.122 nan 8.370 nan 0.000 0.411 37 G N -0.195 108.606 108.800 0.003 0.000 2.652 37 G HA2 0.008 3.968 3.960 -0.000 0.000 0.187 37 G HA3 0.008 3.968 3.960 -0.000 0.000 0.187 37 G C 0.038 174.901 174.900 -0.062 0.000 1.219 37 G CA -0.208 44.871 45.100 -0.034 0.000 0.667 37 G HN 0.172 nan 8.290 nan 0.000 0.781 38 N N 2.417 121.096 118.700 -0.035 0.000 2.187 38 N HA 0.218 4.958 4.740 -0.000 0.000 0.236 38 N C -2.331 173.162 175.510 -0.029 0.000 1.244 38 N CA 0.238 53.272 53.050 -0.027 0.000 0.850 38 N CB 0.475 38.963 38.487 0.002 0.000 1.090 38 N HN 0.269 nan 8.380 nan 0.000 0.450 39 P HA 0.430 nan 4.420 nan 0.000 0.309 39 P C -0.222 177.058 177.300 -0.034 0.000 1.302 39 P CA -0.422 62.670 63.100 -0.013 0.000 0.835 39 P CB 1.580 33.301 31.700 0.036 0.000 1.324 40 I N -4.366 116.132 120.570 -0.120 0.000 5.008 40 I HA 0.237 4.407 4.170 -0.000 0.000 0.374 40 I C -0.239 175.643 176.117 -0.392 0.000 1.184 40 I CA 0.045 61.157 61.300 -0.313 0.000 1.455 40 I CB -0.228 37.367 38.000 -0.675 0.000 1.902 40 I HN 0.395 nan 8.210 nan 0.000 0.629 41 T N -1.144 113.261 114.554 -0.248 0.000 2.686 41 T HA 0.571 4.921 4.350 -0.000 0.000 0.308 41 T C -1.390 173.284 174.700 -0.042 0.000 1.667 41 T CA -0.575 61.345 62.100 -0.300 0.000 0.987 41 T CB 2.067 70.754 68.868 -0.301 0.000 1.652 41 T HN 0.710 nan 8.240 nan 0.000 0.496 42 W N -1.270 119.994 121.300 -0.060 0.000 2.832 42 W HA 0.688 5.348 4.660 -0.000 0.000 0.431 42 W C -1.776 174.723 176.519 -0.033 0.000 0.926 42 W CA -0.496 56.826 57.345 -0.039 0.000 1.086 42 W CB 0.414 29.855 29.460 -0.032 0.000 1.483 42 W HN 1.243 nan 8.180 nan 0.000 0.582 43 S N 0.116 116.274 115.700 0.763 0.000 2.655 43 S HA 0.782 5.252 4.470 -0.000 0.000 0.266 43 S C -1.393 173.318 174.600 0.185 0.000 1.149 43 S CA 0.131 58.690 58.200 0.599 0.000 0.818 43 S CB 1.340 64.698 63.200 0.263 0.000 1.130 43 S HN 0.869 nan 8.310 nan 0.000 0.476 44 S N -0.614 115.154 115.700 0.113 0.000 2.655 44 S HA 0.487 4.957 4.470 -0.000 0.000 0.266 44 S C 0.774 175.398 174.600 0.040 0.000 1.149 44 S CA -0.293 57.900 58.200 -0.011 0.000 0.818 44 S CB 0.523 63.643 63.200 -0.134 0.000 1.130 44 S HN 1.278 nan 8.310 nan 0.000 0.476 45 G N -0.026 108.788 108.800 0.023 0.000 2.564 45 G HA2 0.161 4.121 3.960 -0.000 0.000 0.216 45 G HA3 0.161 4.121 3.960 -0.000 0.000 0.216 45 G C 0.854 175.847 174.900 0.154 0.000 1.124 45 G CA 0.929 46.091 45.100 0.103 0.000 0.764 45 G HN 0.910 nan 8.290 nan 0.000 0.550 46 G N -0.861 107.997 108.800 0.096 0.000 2.833 46 G HA2 0.171 4.131 3.960 -0.000 0.000 0.214 46 G HA3 0.171 4.131 3.960 -0.000 0.000 0.214 46 G C 1.384 176.358 174.900 0.123 0.000 1.075 46 G CA 0.662 45.827 45.100 0.108 0.000 0.799 46 G HN 0.221 nan 8.290 nan 0.000 0.541 47 V N 2.079 122.075 119.914 0.137 0.000 2.427 47 V HA -0.065 4.055 4.120 -0.000 0.000 0.248 47 V C 2.323 178.486 176.094 0.115 0.000 1.051 47 V CA 0.869 63.285 62.300 0.194 0.000 1.048 47 V CB -0.250 31.750 31.823 0.294 0.000 0.666 47 V HN 0.273 nan 8.190 nan 0.000 0.456 48 I N 1.143 121.769 120.570 0.093 0.000 3.369 48 I HA 0.068 4.238 4.170 -0.000 0.000 0.288 48 I C 1.769 177.890 176.117 0.007 0.000 1.321 48 I CA 1.041 62.350 61.300 0.016 0.000 1.358 48 I CB -1.954 36.036 38.000 -0.016 0.000 1.038 48 I HN 0.498 nan 8.210 nan 0.000 0.516 49 G N 1.295 110.140 108.800 0.074 0.000 2.314 49 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.292 49 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.292 49 G C 0.033 175.017 174.900 0.140 0.000 1.059 49 G CA -0.051 45.093 45.100 0.074 0.000 0.982 49 G HN 0.558 nan 8.290 nan 0.000 0.505 50 Y N -0.080 120.234 120.300 0.023 0.000 2.332 50 Y HA 0.510 5.060 4.550 -0.000 0.000 0.326 50 Y C 0.276 176.188 175.900 0.020 0.000 0.978 50 Y CA -1.204 56.910 58.100 0.023 0.000 1.205 50 Y CB 1.039 39.510 38.460 0.018 0.000 1.131 50 Y HN 0.069 nan 8.280 nan 0.000 0.462 51 K N 2.547 123.028 120.400 0.135 0.000 2.280 51 K HA 0.717 5.037 4.320 -0.000 0.000 0.234 51 K C 0.225 176.772 176.600 -0.089 0.000 1.028 51 K CA 0.500 56.791 56.287 0.006 0.000 0.882 51 K CB 1.673 34.196 32.500 0.038 0.000 1.194 51 K HN 0.892 nan 8.250 nan 0.000 0.458 52 G N 0.557 109.316 108.800 -0.070 0.000 2.512 52 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.240 52 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.240 52 G C 0.758 175.585 174.900 -0.123 0.000 1.246 52 G CA 0.575 45.626 45.100 -0.081 0.000 0.919 52 G HN 0.642 nan 8.290 nan 0.000 0.577 53 S N 0.556 116.181 115.700 -0.125 0.000 2.336 53 S HA -0.150 4.320 4.470 -0.000 0.000 0.214 53 S C 2.276 176.738 174.600 -0.229 0.000 1.032 53 S CA 2.209 60.335 58.200 -0.123 0.000 1.001 53 S CB -0.529 62.622 63.200 -0.081 0.000 0.953 53 S HN 1.316 nan 8.310 nan 0.000 0.430 54 R N 3.027 123.315 120.500 -0.352 0.000 2.462 54 R HA -0.296 4.044 4.340 -0.000 0.000 0.195 54 R C 1.876 177.793 176.300 -0.639 0.000 0.883 54 R CA 2.473 58.134 56.100 -0.731 0.000 0.499 54 R CB -2.149 27.155 30.300 -1.660 0.000 0.765 54 R HN 0.850 nan 8.270 nan 0.000 0.297 55 K N 0.380 120.432 120.400 -0.580 0.000 2.448 55 K HA -0.111 4.209 4.320 -0.000 0.000 0.200 55 K C 1.457 178.015 176.600 -0.070 0.000 1.045 55 K CA 1.758 57.946 56.287 -0.164 0.000 0.933 55 K CB -0.459 31.985 32.500 -0.094 0.000 0.755 55 K HN 0.508 nan 8.250 nan 0.000 0.481 56 G N 1.481 110.226 108.800 -0.092 0.000 3.936 56 G HA2 0.009 3.969 3.960 -0.000 0.000 0.296 56 G HA3 0.009 3.969 3.960 -0.000 0.000 0.296 56 G C -0.620 174.299 174.900 0.032 0.000 1.121 56 G CA -0.302 44.788 45.100 -0.018 0.000 0.899 56 G HN 0.243 nan 8.290 nan 0.000 0.542 57 T N 1.249 115.843 114.554 0.066 0.000 2.795 57 T HA 0.454 4.804 4.350 -0.000 0.000 0.282 57 T C -0.785 174.012 174.700 0.161 0.000 0.980 57 T CA -1.939 60.247 62.100 0.143 0.000 1.012 57 T CB 2.127 71.144 68.868 0.247 0.000 0.936 57 T HN -0.048 nan 8.240 nan 0.000 0.457 58 P HA -0.199 nan 4.420 nan 0.000 0.218 58 P C 0.993 178.387 177.300 0.157 0.000 1.146 58 P CA 1.109 64.281 63.100 0.118 0.000 0.820 58 P CB -0.030 31.738 31.700 0.113 0.000 0.778 59 Y N 1.652 121.998 120.300 0.077 0.000 2.114 59 Y HA -0.104 4.446 4.550 -0.000 0.000 0.284 59 Y C 2.682 178.634 175.900 0.086 0.000 1.143 59 Y CA 1.518 59.663 58.100 0.076 0.000 1.135 59 Y CB -1.289 37.226 38.460 0.092 0.000 0.980 59 Y HN -0.035 nan 8.280 nan 0.000 0.499 60 A N 0.936 123.796 122.820 0.066 0.000 1.892 60 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 60 A C 2.523 180.059 177.584 -0.081 0.000 1.188 60 A CA 2.674 54.706 52.037 -0.008 0.000 0.631 60 A CB -1.727 17.470 19.000 0.328 0.000 0.822 60 A HN 0.695 nan 8.150 nan 0.000 0.447 61 A N -0.236 122.581 122.820 -0.005 0.000 1.882 61 A HA -0.391 3.929 4.320 -0.000 0.000 0.220 61 A C 2.217 179.769 177.584 -0.054 0.000 1.253 61 A CA 2.909 54.935 52.037 -0.018 0.000 0.664 61 A CB -0.912 18.091 19.000 0.005 0.000 0.838 61 A HN 0.726 nan 8.150 nan 0.000 0.460 62 Q N 0.068 119.826 119.800 -0.069 0.000 2.047 62 Q HA -0.246 4.094 4.340 -0.000 0.000 0.211 62 Q C 2.112 178.030 176.000 -0.137 0.000 1.005 62 Q CA 2.451 58.202 55.803 -0.086 0.000 0.866 62 Q CB -0.820 27.872 28.738 -0.077 0.000 0.938 62 Q HN 0.682 nan 8.270 nan 0.000 0.414 63 L N 0.250 121.317 121.223 -0.259 0.000 1.989 63 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 63 L C 2.633 179.437 176.870 -0.110 0.000 1.071 63 L CA 1.690 56.397 54.840 -0.222 0.000 0.749 63 L CB -0.783 41.075 42.059 -0.335 0.000 0.890 63 L HN 0.414 nan 8.230 nan 0.000 0.431 64 A N -0.241 122.533 122.820 -0.076 0.000 1.892 64 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 64 A C 2.446 180.029 177.584 -0.001 0.000 1.188 64 A CA 2.055 54.087 52.037 -0.008 0.000 0.631 64 A CB -0.951 18.060 19.000 0.019 0.000 0.822 64 A HN 0.589 nan 8.150 nan 0.000 0.447 65 A N 0.027 122.837 122.820 -0.017 0.000 1.870 65 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 65 A C 2.171 179.750 177.584 -0.009 0.000 1.224 65 A CA 1.933 53.966 52.037 -0.007 0.000 0.650 65 A CB -1.032 17.958 19.000 -0.016 0.000 0.836 65 A HN 0.548 nan 8.150 nan 0.000 0.454 66 L N -0.761 120.446 121.223 -0.027 0.000 1.991 66 L HA -0.330 4.010 4.340 -0.000 0.000 0.221 66 L C 2.596 179.454 176.870 -0.020 0.000 1.079 66 L CA 2.192 57.016 54.840 -0.026 0.000 0.778 66 L CB -0.982 41.052 42.059 -0.042 0.000 0.893 66 L HN 0.580 nan 8.230 nan 0.000 0.437 67 D N -0.071 120.317 120.400 -0.020 0.000 2.108 67 D HA -0.259 4.381 4.640 -0.000 0.000 0.190 67 D C 2.098 178.392 176.300 -0.010 0.000 0.995 67 D CA 1.891 55.881 54.000 -0.016 0.000 0.834 67 D CB 0.125 40.922 40.800 -0.005 0.000 0.967 67 D HN 0.316 nan 8.370 nan 0.000 0.446 68 A N 1.248 124.079 122.820 0.018 0.000 1.969 68 A HA -0.284 4.036 4.320 -0.000 0.000 0.223 68 A C 2.364 179.945 177.584 -0.005 0.000 1.218 68 A CA 3.432 55.485 52.037 0.026 0.000 0.667 68 A CB -1.099 17.934 19.000 0.055 0.000 0.826 68 A HN 0.446 nan 8.150 nan 0.000 0.472 69 A N -0.273 122.544 122.820 -0.004 0.000 1.821 69 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 69 A C 1.967 179.542 177.584 -0.016 0.000 1.216 69 A CA 2.183 54.214 52.037 -0.009 0.000 0.615 69 A CB -0.756 18.240 19.000 -0.006 0.000 0.862 69 A HN 0.492 nan 8.150 nan 0.000 0.450 70 K N 0.731 121.121 120.400 -0.016 0.000 2.127 70 K HA -0.251 4.069 4.320 -0.000 0.000 0.212 70 K C 1.830 178.418 176.600 -0.019 0.000 1.050 70 K CA 2.151 58.429 56.287 -0.015 0.000 0.929 70 K CB -0.353 32.136 32.500 -0.019 0.000 0.715 70 K HN 0.589 nan 8.250 nan 0.000 0.457 71 K N 0.503 120.881 120.400 -0.037 0.000 1.971 71 K HA -0.161 4.159 4.320 -0.000 0.000 0.221 71 K C 2.382 178.948 176.600 -0.057 0.000 1.050 71 K CA 1.516 57.767 56.287 -0.061 0.000 0.967 71 K CB -0.627 31.812 32.500 -0.103 0.000 0.733 71 K HN 0.225 nan 8.250 nan 0.000 0.445 72 A N 1.759 124.539 122.820 -0.065 0.000 1.985 72 A HA -0.271 4.049 4.320 -0.000 0.000 0.223 72 A C 2.195 179.772 177.584 -0.012 0.000 1.189 72 A CA 2.227 54.230 52.037 -0.057 0.000 0.658 72 A CB -0.595 18.386 19.000 -0.031 0.000 0.820 72 A HN 0.243 nan 8.150 nan 0.000 0.464 73 M N -0.748 118.853 119.600 0.001 0.000 2.067 73 M HA -0.098 4.382 4.480 -0.000 0.000 0.260 73 M C 2.503 178.829 176.300 0.044 0.000 1.069 73 M CA 1.419 56.730 55.300 0.018 0.000 1.117 73 M CB -2.060 30.546 32.600 0.011 0.000 1.334 73 M HN 0.495 nan 8.290 nan 0.000 0.407 74 A N 0.221 123.072 122.820 0.051 0.000 1.941 74 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 74 A C 0.994 178.684 177.584 0.176 0.000 1.407 74 A CA 1.541 53.639 52.037 0.101 0.000 0.766 74 A CB -1.529 17.547 19.000 0.127 0.000 0.838 74 A HN 0.367 nan 8.150 nan 0.000 0.482 75 Y N -0.652 119.636 120.300 -0.021 0.000 2.379 75 Y HA 0.326 4.876 4.550 -0.000 0.000 0.354 75 Y C 1.700 177.595 175.900 -0.008 0.000 1.269 75 Y CA -0.248 57.843 58.100 -0.015 0.000 1.532 75 Y CB -0.412 38.040 38.460 -0.014 0.000 1.371 75 Y HN 0.384 nan 8.280 nan 0.000 0.666 76 G N 2.393 111.310 108.800 0.195 0.000 2.576 76 G HA2 0.310 4.270 3.960 -0.000 0.000 0.291 76 G HA3 0.310 4.270 3.960 -0.000 0.000 0.291 76 G C -0.203 174.746 174.900 0.083 0.000 0.782 76 G CA 0.136 45.297 45.100 0.102 0.000 1.886 76 G HN 0.373 nan 8.290 nan 0.000 0.493 77 M N 0.351 119.988 119.600 0.061 0.000 3.277 77 M HA 0.138 4.618 4.480 -0.000 0.000 0.282 77 M C -0.781 175.534 176.300 0.026 0.000 1.009 77 M CA -0.413 54.910 55.300 0.039 0.000 0.822 77 M CB 1.719 34.338 32.600 0.032 0.000 1.620 77 M HN 0.530 nan 8.290 nan 0.000 0.557 78 Q N -1.457 118.354 119.800 0.018 0.000 1.291 78 Q HA 0.120 4.460 4.340 -0.000 0.000 0.122 78 Q C -0.247 175.760 176.000 0.011 0.000 0.633 78 Q CA 0.454 56.264 55.803 0.012 0.000 0.586 78 Q CB -0.702 28.043 28.738 0.012 0.000 1.020 78 Q HN 0.491 nan 8.270 nan 0.000 0.321 79 S N 1.262 116.970 115.700 0.014 0.000 2.448 79 S HA 0.683 5.153 4.470 -0.000 0.000 0.279 79 S C -0.451 174.158 174.600 0.015 0.000 1.195 79 S CA 0.116 58.324 58.200 0.013 0.000 1.051 79 S CB 0.844 64.052 63.200 0.015 0.000 0.948 79 S HN 0.763 nan 8.310 nan 0.000 0.493 80 V N 5.168 125.089 119.914 0.011 0.000 2.733 80 V HA 0.525 4.645 4.120 -0.000 0.000 0.306 80 V C -1.160 174.936 176.094 0.004 0.000 1.084 80 V CA -0.842 61.466 62.300 0.013 0.000 0.905 80 V CB 2.025 33.856 31.823 0.015 0.000 1.010 80 V HN 0.925 nan 8.190 nan 0.000 0.424 81 D N 4.241 124.643 120.400 0.003 0.000 2.198 81 D HA 0.468 5.108 4.640 -0.000 0.000 0.245 81 D C -1.003 175.268 176.300 -0.049 0.000 1.079 81 D CA -0.088 53.901 54.000 -0.018 0.000 0.854 81 D CB 2.164 42.957 40.800 -0.011 0.000 1.148 81 D HN 0.476 nan 8.370 nan 0.000 0.456 82 V N 4.632 124.500 119.914 -0.078 0.000 2.483 82 V HA 0.345 4.465 4.120 -0.000 0.000 0.295 82 V C 0.025 175.988 176.094 -0.219 0.000 1.035 82 V CA -0.595 61.627 62.300 -0.130 0.000 0.896 82 V CB 1.656 33.433 31.823 -0.076 0.000 0.986 82 V HN 0.432 nan 8.190 nan 0.000 0.447 83 I N 4.843 125.171 120.570 -0.404 0.000 2.525 83 I HA 0.467 4.637 4.170 -0.000 0.000 0.301 83 I C -0.095 175.836 176.117 -0.311 0.000 0.992 83 I CA -0.476 60.520 61.300 -0.506 0.000 1.162 83 I CB 2.029 39.301 38.000 -1.213 0.000 1.332 83 I HN 0.453 nan 8.210 nan 0.000 0.458 84 V N 3.317 123.114 119.914 -0.195 0.000 2.370 84 V HA 0.711 4.831 4.120 -0.000 0.000 0.279 84 V C -0.309 175.753 176.094 -0.053 0.000 1.029 84 V CA -0.494 61.751 62.300 -0.093 0.000 0.870 84 V CB 1.069 32.857 31.823 -0.059 0.000 0.984 84 V HN 0.584 nan 8.190 nan 0.000 0.451 85 R N 4.088 124.581 120.500 -0.012 0.000 2.412 85 R HA 0.691 5.031 4.340 -0.000 0.000 0.304 85 R C 0.712 177.027 176.300 0.024 0.000 1.066 85 R CA 0.257 56.344 56.100 -0.021 0.000 0.923 85 R CB 0.791 31.049 30.300 -0.071 0.000 1.156 85 R HN 1.499 nan 8.270 nan 0.000 0.513 86 G N 2.116 110.916 108.800 -0.000 0.000 2.514 86 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.265 86 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.265 86 G C -0.867 174.053 174.900 0.035 0.000 1.150 86 G CA 0.217 45.336 45.100 0.032 0.000 0.959 86 G HN 0.731 nan 8.290 nan 0.000 0.556 87 T N -2.206 112.351 114.554 0.004 0.000 3.237 87 T HA 0.695 5.045 4.350 -0.000 0.000 0.319 87 T C -0.211 174.108 174.700 -0.635 0.000 1.037 87 T CA 0.574 62.638 62.100 -0.059 0.000 1.048 87 T CB 1.631 70.678 68.868 0.298 0.000 1.081 87 T HN 2.105 nan 8.240 nan 0.000 0.455 88 G N 1.295 109.752 108.800 -0.572 0.000 2.478 88 G HA2 0.636 4.596 3.960 -0.000 0.000 0.317 88 G HA3 0.636 4.596 3.960 -0.000 0.000 0.317 88 G C 0.320 174.912 174.900 -0.513 0.000 1.259 88 G CA -0.751 43.891 45.100 -0.763 0.000 0.933 88 G HN 1.256 nan 8.290 nan 0.000 0.478 89 A N 1.319 123.884 122.820 -0.425 0.000 2.470 89 A HA 0.430 4.750 4.320 -0.000 0.000 0.290 89 A C 1.671 179.315 177.584 0.100 0.000 1.120 89 A CA 1.277 53.447 52.037 0.221 0.000 1.013 89 A CB -0.978 18.203 19.000 0.301 0.000 0.914 89 A HN 2.647 nan 8.150 nan 0.000 0.525 90 G N 2.434 111.301 108.800 0.113 0.000 2.291 90 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.271 90 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.271 90 G C 0.821 175.739 174.900 0.029 0.000 1.099 90 G CA 0.586 45.731 45.100 0.076 0.000 0.919 90 G HN 1.417 nan 8.290 nan 0.000 0.496 91 R N -0.413 120.087 120.500 -0.000 0.000 2.200 91 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 91 R C 1.863 178.162 176.300 -0.001 0.000 1.127 91 R CA 1.969 58.050 56.100 -0.031 0.000 0.989 91 R CB -0.087 30.190 30.300 -0.038 0.000 0.869 91 R HN 0.446 nan 8.270 nan 0.000 0.459 92 E N 1.313 121.525 120.200 0.020 0.000 1.999 92 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 92 E C 1.915 178.532 176.600 0.029 0.000 0.995 92 E CA 1.737 58.153 56.400 0.025 0.000 0.825 92 E CB -0.435 29.286 29.700 0.035 0.000 0.777 92 E HN 0.355 nan 8.360 nan 0.000 0.459 93 Q N 0.255 120.082 119.800 0.045 0.000 2.207 93 Q HA -0.323 4.017 4.340 -0.000 0.000 0.215 93 Q C 1.969 177.989 176.000 0.034 0.000 1.006 93 Q CA 1.886 57.722 55.803 0.056 0.000 0.903 93 Q CB -0.535 28.257 28.738 0.090 0.000 0.947 93 Q HN 0.357 nan 8.270 nan 0.000 0.414 94 A N 1.432 124.265 122.820 0.021 0.000 1.830 94 A HA -0.214 4.106 4.320 -0.000 0.000 0.214 94 A C 2.096 179.681 177.584 0.003 0.000 1.218 94 A CA 1.773 53.811 52.037 0.003 0.000 0.628 94 A CB -1.074 17.920 19.000 -0.009 0.000 0.860 94 A HN 0.348 nan 8.150 nan 0.000 0.454 95 I N -1.057 119.513 120.570 0.000 0.000 2.290 95 I HA -0.320 3.850 4.170 -0.000 0.000 0.253 95 I C 2.638 178.757 176.117 0.003 0.000 1.112 95 I CA 2.184 63.483 61.300 -0.001 0.000 1.377 95 I CB -0.436 37.560 38.000 -0.005 0.000 1.060 95 I HN 0.310 nan 8.210 nan 0.000 0.428 96 R N 0.748 121.254 120.500 0.009 0.000 2.127 96 R HA 0.072 4.412 4.340 -0.000 0.000 0.217 96 R C 2.503 178.810 176.300 0.012 0.000 1.074 96 R CA 0.999 57.106 56.100 0.012 0.000 0.991 96 R CB -0.230 30.081 30.300 0.017 0.000 0.895 96 R HN 0.394 nan 8.270 nan 0.000 0.450 97 A N 1.089 123.917 122.820 0.013 0.000 1.917 97 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 97 A C 1.975 179.561 177.584 0.003 0.000 1.182 97 A CA 1.355 53.397 52.037 0.009 0.000 0.633 97 A CB -0.653 18.347 19.000 -0.001 0.000 0.819 97 A HN 0.259 nan 8.150 nan 0.000 0.448 98 L N -1.052 120.172 121.223 0.002 0.000 1.933 98 L HA -0.332 4.008 4.340 -0.000 0.000 0.220 98 L C 2.948 179.819 176.870 0.002 0.000 1.078 98 L CA 2.180 57.021 54.840 0.001 0.000 0.773 98 L CB -1.037 41.023 42.059 0.000 0.000 0.890 98 L HN 0.456 nan 8.230 nan 0.000 0.434 99 Q N 0.059 119.860 119.800 0.001 0.000 2.135 99 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 99 Q C 2.306 178.308 176.000 0.004 0.000 0.981 99 Q CA 1.606 57.410 55.803 0.001 0.000 0.856 99 Q CB -0.562 28.177 28.738 0.001 0.000 0.902 99 Q HN 0.561 nan 8.270 nan 0.000 0.425 100 A N 0.951 123.774 122.820 0.005 0.000 1.869 100 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 100 A C 2.098 179.685 177.584 0.006 0.000 1.203 100 A CA 1.963 54.005 52.037 0.007 0.000 0.638 100 A CB -0.999 18.008 19.000 0.011 0.000 0.831 100 A HN 0.339 nan 8.150 nan 0.000 0.450 101 S N -0.822 114.881 115.700 0.004 0.000 2.906 101 S HA 0.336 4.806 4.470 -0.000 0.000 0.234 101 S C 1.521 176.123 174.600 0.003 0.000 0.973 101 S CA 0.983 59.185 58.200 0.003 0.000 1.036 101 S CB -1.562 61.638 63.200 0.000 0.000 0.798 101 S HN 1.479 nan 8.310 nan 0.000 0.498 102 G N 2.364 111.166 108.800 0.004 0.000 3.344 102 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.370 102 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.370 102 G C 0.586 175.488 174.900 0.003 0.000 1.646 102 G CA 0.769 45.871 45.100 0.003 0.000 1.686 102 G HN 1.154 nan 8.290 nan 0.000 0.823 103 L N -0.199 121.026 121.223 0.004 0.000 3.879 103 L HA -0.221 4.119 4.340 -0.000 0.000 0.481 103 L C 0.696 177.569 176.870 0.005 0.000 1.232 103 L CA 0.842 55.684 54.840 0.004 0.000 0.736 103 L CB -1.438 40.622 42.059 0.003 0.000 1.511 103 L HN 1.045 nan 8.230 nan 0.000 0.830 104 Q N 0.246 120.049 119.800 0.005 0.000 2.391 104 Q HA -0.187 4.153 4.340 -0.000 0.000 0.351 104 Q C -0.294 175.708 176.000 0.004 0.000 1.308 104 Q CA 0.936 56.742 55.803 0.005 0.000 1.007 104 Q CB -0.490 28.252 28.738 0.007 0.000 1.115 104 Q HN 0.429 nan 8.270 nan 0.000 0.302 105 V N 5.576 125.491 119.914 0.002 0.000 1.984 105 V HA 0.054 4.174 4.120 -0.000 0.000 0.272 105 V C 1.517 177.609 176.094 -0.003 0.000 1.706 105 V CA 0.522 62.822 62.300 -0.001 0.000 1.644 105 V CB 0.011 31.833 31.823 -0.001 0.000 1.509 105 V HN 0.425 nan 8.190 nan 0.000 0.511 106 K N 1.325 121.724 120.400 -0.002 0.000 2.485 106 K HA 0.006 4.326 4.320 -0.000 0.000 0.269 106 K C 1.051 177.645 176.600 -0.009 0.000 1.112 106 K CA 0.530 56.815 56.287 -0.004 0.000 0.842 106 K CB 0.172 32.671 32.500 -0.001 0.000 1.049 106 K HN 0.580 nan 8.250 nan 0.000 0.496 107 S N -0.517 115.176 115.700 -0.012 0.000 2.632 107 S HA 0.328 4.798 4.470 -0.000 0.000 0.254 107 S C 0.481 175.063 174.600 -0.031 0.000 1.291 107 S CA -0.375 57.814 58.200 -0.018 0.000 0.974 107 S CB 0.331 63.521 63.200 -0.016 0.000 1.016 107 S HN 0.465 nan 8.310 nan 0.000 0.579 108 I N 0.031 120.579 120.570 -0.036 0.000 2.775 108 I HA 0.314 4.484 4.170 -0.000 0.000 0.295 108 I C -1.338 174.746 176.117 -0.055 0.000 1.287 108 I CA -0.990 60.278 61.300 -0.053 0.000 1.029 108 I CB 2.269 40.242 38.000 -0.045 0.000 1.282 108 I HN 0.350 nan 8.210 nan 0.000 0.426 109 V N 2.081 121.946 119.914 -0.081 0.000 2.630 109 V HA 0.356 4.476 4.120 -0.000 0.000 0.305 109 V C -0.514 175.540 176.094 -0.066 0.000 1.046 109 V CA -0.589 61.666 62.300 -0.074 0.000 0.934 109 V CB 1.870 33.633 31.823 -0.099 0.000 1.003 109 V HN 0.824 nan 8.190 nan 0.000 0.451 110 D N 1.458 121.832 120.400 -0.043 0.000 2.392 110 D HA 0.476 5.116 4.640 -0.000 0.000 0.228 110 D C -0.149 176.136 176.300 -0.025 0.000 1.074 110 D CA -0.153 53.829 54.000 -0.030 0.000 0.838 110 D CB 1.682 42.472 40.800 -0.017 0.000 1.067 110 D HN 0.714 nan 8.370 nan 0.000 0.511 111 D N 1.217 121.601 120.400 -0.027 0.000 2.880 111 D HA 0.114 4.754 4.640 -0.000 0.000 0.168 111 D C -0.338 175.954 176.300 -0.013 0.000 1.452 111 D CA 0.052 54.041 54.000 -0.018 0.000 1.553 111 D CB 0.532 41.319 40.800 -0.022 0.000 1.386 111 D HN 0.294 nan 8.370 nan 0.000 0.208 112 T N 2.224 116.765 114.554 -0.022 0.000 3.720 112 T HA -0.116 4.234 4.350 -0.000 0.000 0.381 112 T C -2.555 172.135 174.700 -0.017 0.000 0.763 112 T CA 0.674 62.761 62.100 -0.022 0.000 1.957 112 T CB -1.618 67.247 68.868 -0.005 0.000 1.767 112 T HN 0.302 nan 8.240 nan 0.000 0.743 113 P HA 0.139 nan 4.420 nan 0.000 0.255 113 P C 0.285 177.580 177.300 -0.009 0.000 1.141 113 P CA 0.231 63.325 63.100 -0.010 0.000 0.767 113 P CB 0.609 32.296 31.700 -0.021 0.000 0.726 114 V N 5.617 125.541 119.914 0.016 0.000 2.975 114 V HA 0.402 4.522 4.120 -0.000 0.000 0.318 114 V C -1.253 174.874 176.094 0.055 0.000 1.077 114 V CA -1.757 60.556 62.300 0.022 0.000 1.000 114 V CB 0.650 32.487 31.823 0.024 0.000 1.066 114 V HN 0.448 nan 8.190 nan 0.000 0.452 115 P HA 0.207 nan 4.420 nan 0.000 0.211 115 P C -0.137 177.298 177.300 0.226 0.000 1.158 115 P CA 1.169 64.313 63.100 0.074 0.000 0.704 115 P CB 0.137 31.853 31.700 0.027 0.000 0.618 116 H N -5.223 113.835 119.070 -0.020 0.000 1.796 116 H HA 0.069 4.625 4.556 -0.000 0.000 0.115 116 H C -1.075 174.246 175.328 -0.012 0.000 0.906 116 H CA 0.248 56.288 56.048 -0.014 0.000 0.412 116 H CB -0.228 29.526 29.762 -0.014 0.000 0.314 116 H HN 0.130 nan 8.280 nan 0.000 0.208 117 N N -0.757 118.004 118.700 0.102 0.000 4.352 117 N HA 0.051 4.791 4.740 -0.000 0.000 0.255 117 N C 0.248 175.785 175.510 0.045 0.000 1.944 117 N CA 0.806 53.884 53.050 0.048 0.000 2.324 117 N CB -0.777 37.728 38.487 0.030 0.000 0.826 117 N HN 0.550 nan 8.380 nan 0.000 0.576 118 G N -0.601 108.213 108.800 0.023 0.000 2.524 118 G HA2 0.337 4.297 3.960 -0.000 0.000 0.165 118 G HA3 0.337 4.297 3.960 -0.000 0.000 0.165 118 G C -0.061 174.840 174.900 0.001 0.000 1.427 118 G CA 0.574 45.681 45.100 0.012 0.000 0.794 118 G HN 1.121 nan 8.290 nan 0.000 1.024 119 C N 1.001 120.298 119.300 -0.004 0.000 2.924 119 C HA 0.698 5.158 4.460 -0.000 0.000 0.400 119 C C 0.219 175.204 174.990 -0.009 0.000 1.032 119 C CA -1.806 57.207 59.018 -0.008 0.000 1.236 119 C CB 0.119 27.850 27.740 -0.015 0.000 1.660 119 C HN 0.494 nan 8.230 nan 0.000 0.510 120 R N 2.487 122.989 120.500 0.003 0.000 2.802 120 R HA 0.385 4.725 4.340 -0.000 0.000 0.264 120 R C -1.846 174.461 176.300 0.012 0.000 0.996 120 R CA -0.043 56.066 56.100 0.015 0.000 1.123 120 R CB 0.180 30.493 30.300 0.022 0.000 0.996 120 R HN 0.703 nan 8.270 nan 0.000 0.444 121 P HA 0.253 nan 4.420 nan 0.000 0.341 121 P C -1.161 176.205 177.300 0.110 0.000 1.255 121 P CA -0.793 62.335 63.100 0.046 0.000 0.790 121 P CB 0.988 32.725 31.700 0.062 0.000 1.437 122 K N -0.226 120.285 120.400 0.185 0.000 2.126 122 K HA 0.174 4.494 4.320 -0.000 0.000 0.257 122 K C 1.434 178.124 176.600 0.149 0.000 1.007 122 K CA -0.554 55.824 56.287 0.153 0.000 0.928 122 K CB 0.652 33.253 32.500 0.167 0.000 1.013 122 K HN 0.285 nan 8.250 nan 0.000 0.473 123 K N 1.785 122.232 120.400 0.078 0.000 2.108 123 K HA -0.379 3.941 4.320 -0.000 0.000 0.219 123 K C 1.862 178.477 176.600 0.024 0.000 1.054 123 K CA 2.194 58.505 56.287 0.040 0.000 0.945 123 K CB -0.134 32.375 32.500 0.015 0.000 0.728 123 K HN 0.521 nan 8.250 nan 0.000 0.462 124 K N -0.479 119.920 120.400 -0.001 0.000 2.044 124 K HA -0.221 4.099 4.320 -0.000 0.000 0.224 124 K C 1.518 177.959 176.600 -0.265 0.000 1.056 124 K CA 2.575 58.753 56.287 -0.181 0.000 0.962 124 K CB -0.261 32.089 32.500 -0.250 0.000 0.730 124 K HN 0.162 nan 8.250 nan 0.000 0.453 125 F N -0.139 119.811 119.950 0.001 0.000 2.641 125 F HA 0.233 4.760 4.527 -0.000 0.000 0.302 125 F C 1.830 177.630 175.800 0.001 0.000 1.098 125 F CA -0.340 57.661 58.000 0.001 0.000 1.318 125 F CB 0.400 39.404 39.000 0.007 0.000 1.035 125 F HN -0.042 nan 8.300 nan 0.000 0.551 126 R N 0.154 120.742 120.500 0.147 0.000 2.112 126 R HA 0.070 4.410 4.340 -0.000 0.000 0.216 126 R C 1.818 178.147 176.300 0.048 0.000 1.080 126 R CA 0.397 56.550 56.100 0.088 0.000 0.996 126 R CB -0.161 30.177 30.300 0.064 0.000 0.902 126 R HN 0.042 nan 8.270 nan 0.000 0.449 127 K N 1.083 121.494 120.400 0.018 0.000 2.589 127 K HA -0.039 4.281 4.320 -0.000 0.000 0.195 127 K C 1.554 178.154 176.600 0.001 0.000 1.040 127 K CA 0.727 57.010 56.287 -0.008 0.000 0.950 127 K CB -0.043 32.430 32.500 -0.045 0.000 0.781 127 K HN 0.146 nan 8.250 nan 0.000 0.486 128 A N 0.123 122.960 122.820 0.028 0.000 1.878 128 A HA 0.134 4.454 4.320 -0.000 0.000 0.215 128 A C 0.490 178.090 177.584 0.027 0.000 1.310 128 A CA 0.861 52.918 52.037 0.033 0.000 0.612 128 A CB 0.013 19.055 19.000 0.070 0.000 0.989 128 A HN 0.217 nan 8.150 nan 0.000 0.472 129 S N 0.000 115.722 115.700 0.036 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.216 58.200 0.026 0.000 1.107 129 S CB 0.000 63.210 63.200 0.016 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517