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 1xmq_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 0.000 176.464 176.600 -0.226 0.000 0.988 11 K CA 0.000 56.089 56.287 -0.330 0.000 0.838 11 K CB 0.000 32.357 32.500 -0.239 0.000 1.064 12 R N 0.718 121.130 120.500 -0.146 0.000 2.119 12 R HA -0.021 4.319 4.340 -0.000 0.000 0.121 12 R C -1.035 175.298 176.300 0.056 0.000 0.669 12 R CA 0.049 56.153 56.100 0.007 0.000 1.447 12 R CB 0.425 30.798 30.300 0.122 0.000 1.293 12 R HN 0.282 nan 8.270 nan 0.000 0.471 13 Q N 0.598 120.427 119.800 0.049 0.000 3.028 13 Q HA -0.139 4.201 4.340 -0.000 0.000 0.065 13 Q C 0.099 176.154 176.000 0.092 0.000 1.599 13 Q CA 1.233 57.076 55.803 0.067 0.000 0.356 13 Q CB -0.574 28.182 28.738 0.029 0.000 0.600 13 Q HN 0.279 nan 8.270 nan 0.000 0.321 14 V N 0.094 120.073 119.914 0.109 0.000 3.480 14 V HA 0.189 4.309 4.120 -0.000 0.000 0.263 14 V C 1.420 177.544 176.094 0.050 0.000 1.442 14 V CA 1.415 63.763 62.300 0.080 0.000 1.053 14 V CB 0.286 32.161 31.823 0.088 0.000 0.846 14 V HN 1.028 nan 8.190 nan 0.000 0.440 15 A N 1.168 124.018 122.820 0.050 0.000 1.888 15 A HA -0.329 3.991 4.320 -0.000 0.000 0.344 15 A C 1.153 178.749 177.584 0.019 0.000 1.767 15 A CA 2.018 54.073 52.037 0.031 0.000 1.063 15 A CB -2.094 16.920 19.000 0.023 0.000 1.470 15 A HN 1.541 nan 8.150 nan 0.000 0.706 16 S N -0.177 115.531 115.700 0.012 0.000 2.578 16 S HA 0.817 5.287 4.470 -0.000 0.000 0.301 16 S C 0.219 174.816 174.600 -0.005 0.000 1.091 16 S CA 0.799 58.999 58.200 0.000 0.000 1.032 16 S CB 1.724 64.922 63.200 -0.003 0.000 1.064 16 S HN 2.559 nan 8.310 nan 0.000 0.508 17 G N 1.352 110.140 108.800 -0.021 0.000 2.510 17 G HA2 0.568 4.528 3.960 -0.000 0.000 0.277 17 G HA3 0.568 4.528 3.960 -0.000 0.000 0.277 17 G C -1.788 173.072 174.900 -0.067 0.000 1.223 17 G CA -1.004 44.078 45.100 -0.031 0.000 0.887 17 G HN 0.763 nan 8.290 nan 0.000 0.485 18 R N -0.493 119.951 120.500 -0.094 0.000 2.599 18 R HA 0.722 5.062 4.340 -0.000 0.000 0.295 18 R C -0.527 175.640 176.300 -0.222 0.000 0.963 18 R CA -0.255 55.718 56.100 -0.211 0.000 0.883 18 R CB 2.130 32.235 30.300 -0.326 0.000 1.171 18 R HN 0.779 nan 8.270 nan 0.000 0.450 19 A N 3.235 125.898 122.820 -0.261 0.000 2.273 19 A HA 0.473 4.793 4.320 -0.000 0.000 0.315 19 A C -1.416 176.041 177.584 -0.213 0.000 1.256 19 A CA -0.440 51.509 52.037 -0.147 0.000 0.851 19 A CB 0.369 19.324 19.000 -0.074 0.000 1.172 19 A HN 0.714 nan 8.150 nan 0.000 0.508 20 Y N 2.170 122.484 120.300 0.024 0.000 2.328 20 Y HA 0.520 5.070 4.550 -0.000 0.000 0.337 20 Y C 0.176 176.106 175.900 0.051 0.000 1.008 20 Y CA -0.219 57.900 58.100 0.032 0.000 1.129 20 Y CB 1.589 40.064 38.460 0.025 0.000 1.185 20 Y HN 0.508 nan 8.280 nan 0.000 0.476 21 I N 3.476 124.167 120.570 0.200 0.000 2.378 21 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 21 I C -0.724 175.495 176.117 0.169 0.000 0.992 21 I CA -0.666 60.723 61.300 0.148 0.000 1.154 21 I CB 1.204 39.249 38.000 0.075 0.000 1.315 21 I HN 0.625 nan 8.210 nan 0.000 0.448 22 H N 6.256 125.365 119.070 0.064 0.000 2.539 22 H HA 0.611 5.167 4.556 -0.000 0.000 0.247 22 H C -0.323 175.020 175.328 0.026 0.000 1.363 22 H CA -0.443 55.627 56.048 0.037 0.000 1.371 22 H CB 0.577 30.349 29.762 0.017 0.000 1.438 22 H HN 0.693 nan 8.280 nan 0.000 0.523 23 A N 3.166 125.881 122.820 -0.176 0.000 2.371 23 A HA 0.579 4.899 4.320 -0.000 0.000 0.257 23 A C -0.045 177.380 177.584 -0.265 0.000 1.089 23 A CA 0.304 52.244 52.037 -0.161 0.000 0.794 23 A CB 0.235 19.161 19.000 -0.123 0.000 1.029 23 A HN 0.803 nan 8.150 nan 0.000 0.488 24 S N 0.453 116.055 115.700 -0.163 0.000 2.611 24 S HA 0.468 4.938 4.470 -0.000 0.000 0.268 24 S C -0.076 174.481 174.600 -0.072 0.000 1.156 24 S CA -0.472 57.672 58.200 -0.094 0.000 0.817 24 S CB -0.029 63.169 63.200 -0.004 0.000 1.122 24 S HN 0.500 nan 8.310 nan 0.000 0.466 25 Y N 1.336 121.652 120.300 0.026 0.000 2.421 25 Y HA 0.158 4.708 4.550 -0.000 0.000 0.292 25 Y C 2.125 178.048 175.900 0.037 0.000 1.136 25 Y CA 1.075 59.197 58.100 0.036 0.000 1.255 25 Y CB -0.109 38.383 38.460 0.053 0.000 0.991 25 Y HN 0.590 nan 8.280 nan 0.000 0.552 26 N N -0.565 118.241 118.700 0.177 0.000 2.250 26 N HA 0.056 4.796 4.740 -0.000 0.000 0.190 26 N C -0.261 175.304 175.510 0.092 0.000 1.116 26 N CA 0.359 53.484 53.050 0.125 0.000 0.881 26 N CB 0.400 38.964 38.487 0.127 0.000 1.006 26 N HN 0.278 nan 8.380 nan 0.000 0.491 27 N N -1.213 117.538 118.700 0.086 0.000 3.501 27 N HA 0.146 4.886 4.740 -0.000 0.000 0.235 27 N C -2.087 173.476 175.510 0.087 0.000 1.442 27 N CA -0.182 52.922 53.050 0.089 0.000 0.872 27 N CB 0.681 39.237 38.487 0.115 0.000 1.414 27 N HN -0.253 nan 8.380 nan 0.000 0.485 28 T N 1.087 115.701 114.554 0.099 0.000 2.881 28 T HA 0.684 5.034 4.350 -0.000 0.000 0.290 28 T C -0.939 173.849 174.700 0.146 0.000 1.000 28 T CA -0.364 61.797 62.100 0.103 0.000 0.978 28 T CB 0.618 69.522 68.868 0.060 0.000 0.997 28 T HN 0.576 nan 8.240 nan 0.000 0.443 29 I N 0.896 121.579 120.570 0.187 0.000 2.545 29 I HA 0.859 5.029 4.170 -0.000 0.000 0.292 29 I C -1.299 174.935 176.117 0.195 0.000 1.040 29 I CA -0.907 60.514 61.300 0.201 0.000 1.068 29 I CB 1.776 39.873 38.000 0.162 0.000 1.251 29 I HN 0.382 nan 8.210 nan 0.000 0.424 30 V N 4.846 124.884 119.914 0.206 0.000 2.555 30 V HA 0.668 4.788 4.120 -0.000 0.000 0.302 30 V C -0.068 176.163 176.094 0.229 0.000 1.038 30 V CA -0.299 62.110 62.300 0.182 0.000 0.887 30 V CB 1.889 33.787 31.823 0.125 0.000 0.991 30 V HN 0.892 nan 8.190 nan 0.000 0.434 31 T N 5.733 120.416 114.554 0.216 0.000 2.890 31 T HA 0.528 4.878 4.350 -0.000 0.000 0.295 31 T C -0.564 174.258 174.700 0.204 0.000 0.993 31 T CA -0.271 61.965 62.100 0.227 0.000 0.979 31 T CB 0.779 69.742 68.868 0.160 0.000 0.967 31 T HN 0.280 nan 8.240 nan 0.000 0.441 32 I N 4.471 125.119 120.570 0.131 0.000 2.331 32 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 32 I C 1.048 177.195 176.117 0.050 0.000 0.998 32 I CA -0.370 60.964 61.300 0.056 0.000 1.267 32 I CB 1.052 39.048 38.000 -0.006 0.000 1.386 32 I HN 0.723 nan 8.210 nan 0.000 0.476 33 T N 2.254 116.841 114.554 0.055 0.000 2.887 33 T HA 0.518 4.868 4.350 -0.000 0.000 0.292 33 T C -0.420 174.290 174.700 0.017 0.000 1.087 33 T CA -0.899 61.235 62.100 0.057 0.000 1.009 33 T CB 2.330 71.296 68.868 0.163 0.000 1.203 33 T HN 0.520 nan 8.240 nan 0.000 0.518 34 D N 0.274 120.685 120.400 0.019 0.000 2.398 34 D HA 0.257 4.897 4.640 -0.000 0.000 0.247 34 D C -1.849 174.464 176.300 0.021 0.000 1.227 34 D CA -2.027 51.981 54.000 0.015 0.000 0.980 34 D CB -0.362 40.452 40.800 0.023 0.000 1.106 34 D HN 0.238 nan 8.370 nan 0.000 0.493 35 P HA -0.132 nan 4.420 nan 0.000 0.219 35 P C 0.459 177.773 177.300 0.024 0.000 1.144 35 P CA 1.605 64.712 63.100 0.011 0.000 0.806 35 P CB 0.018 31.724 31.700 0.009 0.000 0.771 36 D N -2.685 117.735 120.400 0.033 0.000 2.424 36 D HA 0.155 4.795 4.640 -0.000 0.000 0.220 36 D C 1.328 177.662 176.300 0.056 0.000 1.150 36 D CA 0.161 54.184 54.000 0.038 0.000 0.831 36 D CB -0.345 40.471 40.800 0.027 0.000 0.981 36 D HN 0.185 nan 8.370 nan 0.000 0.500 37 G N 0.660 109.512 108.800 0.087 0.000 2.308 37 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.221 37 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.221 37 G C 0.097 175.050 174.900 0.089 0.000 1.032 37 G CA -0.246 44.930 45.100 0.126 0.000 0.623 37 G HN 0.466 nan 8.290 nan 0.000 0.506 38 N N 3.991 122.720 118.700 0.048 0.000 2.411 38 N HA 0.359 5.099 4.740 -0.000 0.000 0.265 38 N C -2.388 173.142 175.510 0.032 0.000 1.266 38 N CA -0.530 52.537 53.050 0.028 0.000 0.889 38 N CB 0.945 39.446 38.487 0.023 0.000 1.069 38 N HN 0.273 nan 8.380 nan 0.000 0.476 39 P HA -0.023 nan 4.420 nan 0.000 0.268 39 P C 0.238 177.533 177.300 -0.007 0.000 1.204 39 P CA 0.264 63.382 63.100 0.030 0.000 0.768 39 P CB 1.189 32.905 31.700 0.026 0.000 0.842 40 I N 1.629 122.156 120.570 -0.071 0.000 2.556 40 I HA 0.014 4.184 4.170 -0.000 0.000 0.251 40 I C 1.011 176.958 176.117 -0.282 0.000 1.105 40 I CA 1.306 62.442 61.300 -0.274 0.000 1.436 40 I CB 0.267 38.017 38.000 -0.417 0.000 1.139 40 I HN 0.491 nan 8.210 nan 0.000 0.438 41 T N -2.072 112.416 114.554 -0.111 0.000 2.749 41 T HA 0.363 4.713 4.350 -0.000 0.000 0.310 41 T C -1.822 172.977 174.700 0.165 0.000 1.496 41 T CA -0.828 61.265 62.100 -0.011 0.000 1.006 41 T CB 1.981 70.774 68.868 -0.125 0.000 1.457 41 T HN 0.307 nan 8.240 nan 0.000 0.497 42 W N -0.131 121.145 121.300 -0.041 0.000 3.248 42 W HA 0.791 5.451 4.660 -0.000 0.000 0.311 42 W C -1.624 174.887 176.519 -0.014 0.000 1.258 42 W CA -0.975 56.358 57.345 -0.021 0.000 1.191 42 W CB 0.917 30.366 29.460 -0.017 0.000 1.389 42 W HN 0.994 nan 8.180 nan 0.000 0.561 43 S N 1.043 116.809 115.700 0.110 0.000 2.732 43 S HA 0.862 5.332 4.470 -0.000 0.000 0.293 43 S C -0.866 173.853 174.600 0.198 0.000 1.159 43 S CA 0.186 58.337 58.200 -0.081 0.000 0.847 43 S CB 1.555 64.698 63.200 -0.095 0.000 1.169 43 S HN 1.363 nan 8.310 nan 0.000 0.501 44 S N -0.479 115.283 115.700 0.103 0.000 2.645 44 S HA 0.445 4.915 4.470 -0.000 0.000 0.268 44 S C 0.928 175.593 174.600 0.108 0.000 1.110 44 S CA -0.081 58.221 58.200 0.170 0.000 0.823 44 S CB 0.251 63.636 63.200 0.307 0.000 1.091 44 S HN 1.380 nan 8.310 nan 0.000 0.466 45 G N 0.608 109.485 108.800 0.129 0.000 2.507 45 G HA2 0.033 3.993 3.960 -0.000 0.000 0.221 45 G HA3 0.033 3.993 3.960 -0.000 0.000 0.221 45 G C 1.239 176.231 174.900 0.153 0.000 1.119 45 G CA 1.288 46.481 45.100 0.155 0.000 0.751 45 G HN 1.422 nan 8.290 nan 0.000 0.574 46 G N 0.125 109.005 108.800 0.134 0.000 2.408 46 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.215 46 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.215 46 G C 1.502 176.434 174.900 0.053 0.000 1.156 46 G CA 0.812 45.979 45.100 0.112 0.000 0.793 46 G HN 0.305 nan 8.290 nan 0.000 0.535 47 V N 1.169 121.098 119.914 0.025 0.000 3.398 47 V HA 0.082 4.202 4.120 -0.000 0.000 0.275 47 V C 0.549 176.579 176.094 -0.105 0.000 1.207 47 V CA 0.975 63.226 62.300 -0.082 0.000 1.189 47 V CB -0.964 30.732 31.823 -0.212 0.000 0.838 47 V HN 0.359 nan 8.190 nan 0.000 0.546 48 I N -0.329 120.187 120.570 -0.090 0.000 2.714 48 I HA 0.507 4.677 4.170 -0.000 0.000 0.274 48 I C 1.042 177.022 176.117 -0.228 0.000 1.261 48 I CA 0.014 61.211 61.300 -0.172 0.000 1.008 48 I CB 0.913 38.775 38.000 -0.230 0.000 1.289 48 I HN 0.198 nan 8.210 nan 0.000 0.529 49 G N 4.243 112.958 108.800 -0.142 0.000 2.672 49 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.332 49 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.332 49 G C 0.256 175.176 174.900 0.033 0.000 1.213 49 G CA 0.395 45.436 45.100 -0.098 0.000 0.980 49 G HN 0.659 nan 8.290 nan 0.000 0.548 50 Y N 1.016 121.327 120.300 0.017 0.000 2.671 50 Y HA -0.193 4.357 4.550 -0.000 0.000 0.207 50 Y C 1.932 177.850 175.900 0.029 0.000 1.660 50 Y CA 0.708 58.823 58.100 0.026 0.000 1.271 50 Y CB -0.083 38.390 38.460 0.022 0.000 1.869 50 Y HN 0.558 nan 8.280 nan 0.000 0.284 51 K N 2.887 123.401 120.400 0.191 0.000 2.190 51 K HA 0.079 4.399 4.320 -0.000 0.000 0.202 51 K C 1.395 178.048 176.600 0.089 0.000 1.045 51 K CA 1.218 57.575 56.287 0.117 0.000 0.976 51 K CB 0.175 32.728 32.500 0.088 0.000 0.849 51 K HN 0.698 nan 8.250 nan 0.000 0.468 52 G N -0.344 108.498 108.800 0.070 0.000 2.992 52 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.201 52 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.201 52 G C 1.135 176.054 174.900 0.031 0.000 2.057 52 G CA 0.467 45.596 45.100 0.048 0.000 0.800 52 G HN 0.282 nan 8.290 nan 0.000 0.700 53 S N 0.095 115.802 115.700 0.012 0.000 2.383 53 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 53 S C 2.576 177.147 174.600 -0.048 0.000 1.030 53 S CA 1.627 59.825 58.200 -0.004 0.000 1.002 53 S CB -0.360 62.836 63.200 -0.008 0.000 0.829 53 S HN 0.340 nan 8.310 nan 0.000 0.467 54 R N 1.540 121.980 120.500 -0.099 0.000 2.113 54 R HA -0.121 4.219 4.340 -0.000 0.000 0.244 54 R C 2.144 178.281 176.300 -0.271 0.000 1.142 54 R CA 1.628 57.551 56.100 -0.295 0.000 0.953 54 R CB -1.044 29.019 30.300 -0.394 0.000 0.860 54 R HN 0.552 nan 8.270 nan 0.000 0.438 55 K N -0.100 120.266 120.400 -0.056 0.000 2.218 55 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 55 K C 2.167 178.779 176.600 0.019 0.000 1.046 55 K CA 1.414 57.729 56.287 0.047 0.000 0.933 55 K CB -0.343 32.216 32.500 0.098 0.000 0.728 55 K HN 0.407 nan 8.250 nan 0.000 0.454 56 G N 0.930 109.726 108.800 -0.007 0.000 2.403 56 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 56 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 56 G C 0.683 175.570 174.900 -0.021 0.000 1.154 56 G CA 0.338 45.438 45.100 0.000 0.000 0.784 56 G HN 0.289 nan 8.290 nan 0.000 0.538 57 T N 2.104 116.628 114.554 -0.051 0.000 2.923 57 T HA 0.075 4.425 4.350 -0.000 0.000 0.309 57 T C -0.329 174.379 174.700 0.012 0.000 1.059 57 T CA -0.244 61.836 62.100 -0.034 0.000 1.133 57 T CB 1.155 69.979 68.868 -0.073 0.000 1.053 57 T HN 0.037 nan 8.240 nan 0.000 0.530 58 P HA -0.153 nan 4.420 nan 0.000 0.217 58 P C 1.208 178.579 177.300 0.118 0.000 1.150 58 P CA 1.114 64.247 63.100 0.055 0.000 0.832 58 P CB -0.187 31.541 31.700 0.046 0.000 0.787 59 Y N 2.032 122.345 120.300 0.021 0.000 2.069 59 Y HA -0.241 4.309 4.550 -0.000 0.000 0.278 59 Y C 2.646 178.622 175.900 0.126 0.000 1.175 59 Y CA 1.524 59.664 58.100 0.067 0.000 1.134 59 Y CB -1.450 37.058 38.460 0.079 0.000 0.965 59 Y HN -0.041 nan 8.280 nan 0.000 0.498 60 A N 0.297 123.153 122.820 0.061 0.000 1.948 60 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 60 A C 2.502 180.089 177.584 0.005 0.000 1.177 60 A CA 2.297 54.391 52.037 0.095 0.000 0.636 60 A CB -1.516 17.600 19.000 0.195 0.000 0.815 60 A HN 0.642 nan 8.150 nan 0.000 0.449 61 A N -0.761 122.068 122.820 0.015 0.000 1.877 61 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 61 A C 2.213 179.788 177.584 -0.015 0.000 1.186 61 A CA 1.912 53.957 52.037 0.014 0.000 0.620 61 A CB -0.707 18.305 19.000 0.020 0.000 0.822 61 A HN 0.689 nan 8.150 nan 0.000 0.443 62 Q N -0.213 119.570 119.800 -0.028 0.000 2.014 62 Q HA -0.212 4.128 4.340 -0.000 0.000 0.207 62 Q C 2.073 178.012 176.000 -0.101 0.000 0.993 62 Q CA 2.069 57.849 55.803 -0.038 0.000 0.850 62 Q CB -0.337 28.410 28.738 0.015 0.000 0.916 62 Q HN 0.670 nan 8.270 nan 0.000 0.417 63 L N 0.262 121.346 121.223 -0.232 0.000 1.971 63 L HA -0.244 4.096 4.340 -0.000 0.000 0.215 63 L C 2.722 179.520 176.870 -0.120 0.000 1.072 63 L CA 1.320 56.025 54.840 -0.224 0.000 0.758 63 L CB -1.004 40.846 42.059 -0.348 0.000 0.889 63 L HN 0.392 nan 8.230 nan 0.000 0.433 64 A N 0.067 122.838 122.820 -0.082 0.000 1.917 64 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 64 A C 2.525 180.098 177.584 -0.019 0.000 1.182 64 A CA 2.250 54.267 52.037 -0.034 0.000 0.633 64 A CB -0.818 18.194 19.000 0.021 0.000 0.819 64 A HN 0.479 nan 8.150 nan 0.000 0.448 65 A N -0.412 122.401 122.820 -0.012 0.000 1.877 65 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 65 A C 2.207 179.783 177.584 -0.013 0.000 1.186 65 A CA 1.514 53.552 52.037 0.001 0.000 0.620 65 A CB -0.635 18.368 19.000 0.005 0.000 0.822 65 A HN 0.485 nan 8.150 nan 0.000 0.443 66 L N -0.568 120.638 121.223 -0.028 0.000 2.012 66 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 66 L C 2.495 179.343 176.870 -0.037 0.000 1.073 66 L CA 1.771 56.594 54.840 -0.029 0.000 0.748 66 L CB -0.698 41.340 42.059 -0.034 0.000 0.891 66 L HN 0.391 nan 8.230 nan 0.000 0.431 67 D N 0.100 120.466 120.400 -0.057 0.000 2.158 67 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 67 D C 2.101 178.364 176.300 -0.062 0.000 0.995 67 D CA 1.505 55.462 54.000 -0.071 0.000 0.846 67 D CB 0.157 40.896 40.800 -0.102 0.000 0.941 67 D HN 0.287 nan 8.370 nan 0.000 0.456 68 A N 0.682 123.476 122.820 -0.043 0.000 1.877 68 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 68 A C 2.424 179.995 177.584 -0.021 0.000 1.186 68 A CA 2.571 54.593 52.037 -0.025 0.000 0.620 68 A CB -1.134 17.875 19.000 0.014 0.000 0.822 68 A HN 0.312 nan 8.150 nan 0.000 0.443 69 A N -0.042 122.769 122.820 -0.015 0.000 1.849 69 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 69 A C 2.111 179.692 177.584 -0.005 0.000 1.202 69 A CA 2.096 54.127 52.037 -0.009 0.000 0.629 69 A CB -0.705 18.291 19.000 -0.007 0.000 0.834 69 A HN 0.540 nan 8.150 nan 0.000 0.447 70 K N -0.338 120.057 120.400 -0.009 0.000 2.000 70 K HA -0.236 4.084 4.320 -0.000 0.000 0.218 70 K C 2.084 178.692 176.600 0.013 0.000 1.053 70 K CA 2.091 58.377 56.287 -0.002 0.000 0.946 70 K CB -0.343 32.149 32.500 -0.014 0.000 0.723 70 K HN 0.433 nan 8.250 nan 0.000 0.446 71 K N 0.120 120.519 120.400 -0.002 0.000 2.228 71 K HA -0.202 4.118 4.320 -0.000 0.000 0.205 71 K C 2.094 178.728 176.600 0.057 0.000 1.045 71 K CA 1.400 57.700 56.287 0.021 0.000 0.931 71 K CB -0.154 32.324 32.500 -0.036 0.000 0.727 71 K HN 0.246 nan 8.250 nan 0.000 0.458 72 A N 0.900 123.728 122.820 0.012 0.000 1.903 72 A HA -0.056 4.264 4.320 -0.000 0.000 0.213 72 A C 2.068 179.697 177.584 0.075 0.000 1.185 72 A CA 0.732 52.769 52.037 0.000 0.000 0.628 72 A CB -0.193 18.790 19.000 -0.028 0.000 0.830 72 A HN 0.076 nan 8.150 nan 0.000 0.446 73 M N 0.152 119.786 119.600 0.055 0.000 2.106 73 M HA -0.224 4.256 4.480 -0.000 0.000 0.259 73 M C 2.490 178.841 176.300 0.086 0.000 1.068 73 M CA 1.677 57.010 55.300 0.056 0.000 1.100 73 M CB -1.519 31.100 32.600 0.032 0.000 1.351 73 M HN 0.496 nan 8.290 nan 0.000 0.404 74 A N 0.037 122.925 122.820 0.113 0.000 1.859 74 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 74 A C 1.845 179.505 177.584 0.125 0.000 1.209 74 A CA 1.849 53.950 52.037 0.107 0.000 0.639 74 A CB -1.492 17.585 19.000 0.129 0.000 0.835 74 A HN 0.495 nan 8.150 nan 0.000 0.450 75 Y N -0.378 119.922 120.300 -0.001 0.000 2.651 75 Y HA 0.142 4.692 4.550 -0.000 0.000 0.293 75 Y C 1.964 177.865 175.900 0.003 0.000 1.151 75 Y CA 0.812 58.914 58.100 0.003 0.000 1.362 75 Y CB -0.669 37.796 38.460 0.009 0.000 0.973 75 Y HN 0.622 nan 8.280 nan 0.000 0.561 76 G N -1.518 107.367 108.800 0.141 0.000 2.134 76 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.209 76 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.209 76 G C 0.258 175.199 174.900 0.067 0.000 0.993 76 G CA -0.219 44.928 45.100 0.078 0.000 0.669 76 G HN 0.026 nan 8.290 nan 0.000 0.519 77 M N -0.296 119.347 119.600 0.073 0.000 2.252 77 M HA 0.231 4.711 4.480 -0.000 0.000 0.321 77 M C 1.399 177.715 176.300 0.025 0.000 1.070 77 M CA 1.176 56.500 55.300 0.040 0.000 1.143 77 M CB 0.572 33.186 32.600 0.023 0.000 1.498 77 M HN 0.500 nan 8.290 nan 0.000 0.445 78 Q N -0.119 119.689 119.800 0.014 0.000 2.485 78 Q HA 0.162 4.502 4.340 -0.000 0.000 0.228 78 Q C -0.152 175.849 176.000 0.001 0.000 0.763 78 Q CA -0.001 55.808 55.803 0.009 0.000 0.959 78 Q CB 0.989 29.733 28.738 0.010 0.000 1.314 78 Q HN 0.735 nan 8.270 nan 0.000 0.508 79 S N 0.526 116.224 115.700 -0.002 0.000 2.568 79 S HA 0.756 5.226 4.470 -0.000 0.000 0.293 79 S C -1.224 173.365 174.600 -0.018 0.000 1.089 79 S CA -0.556 57.638 58.200 -0.009 0.000 0.945 79 S CB 1.837 65.032 63.200 -0.008 0.000 1.077 79 S HN 0.195 nan 8.310 nan 0.000 0.485 80 V N 0.647 120.544 119.914 -0.028 0.000 3.120 80 V HA 0.664 4.784 4.120 -0.000 0.000 0.303 80 V C -1.924 174.136 176.094 -0.057 0.000 1.238 80 V CA -1.089 61.184 62.300 -0.046 0.000 1.008 80 V CB 1.864 33.656 31.823 -0.051 0.000 1.064 80 V HN 0.732 nan 8.190 nan 0.000 0.434 81 D N 2.249 122.600 120.400 -0.082 0.000 2.329 81 D HA 0.608 5.248 4.640 -0.000 0.000 0.232 81 D C 0.069 176.288 176.300 -0.136 0.000 1.088 81 D CA -0.105 53.841 54.000 -0.090 0.000 0.835 81 D CB 1.823 42.572 40.800 -0.085 0.000 1.078 81 D HN 0.688 nan 8.370 nan 0.000 0.495 82 V N 3.021 122.874 119.914 -0.103 0.000 2.881 82 V HA 0.356 4.476 4.120 -0.000 0.000 0.303 82 V C 0.554 176.578 176.094 -0.117 0.000 1.070 82 V CA -0.382 61.852 62.300 -0.111 0.000 1.074 82 V CB 0.885 32.674 31.823 -0.056 0.000 1.012 82 V HN 0.456 nan 8.190 nan 0.000 0.482 83 I N 3.590 124.088 120.570 -0.120 0.000 2.560 83 I HA 0.259 4.429 4.170 -0.000 0.000 0.278 83 I C -0.381 175.770 176.117 0.057 0.000 1.089 83 I CA -0.577 60.696 61.300 -0.045 0.000 1.086 83 I CB 1.640 39.576 38.000 -0.107 0.000 1.202 83 I HN 0.468 nan 8.210 nan 0.000 0.471 84 V N 3.131 123.069 119.914 0.040 0.000 2.775 84 V HA 0.593 4.713 4.120 -0.000 0.000 0.299 84 V C 0.180 176.307 176.094 0.056 0.000 1.062 84 V CA -0.379 61.948 62.300 0.045 0.000 1.063 84 V CB 1.023 32.855 31.823 0.015 0.000 0.994 84 V HN 0.722 nan 8.190 nan 0.000 0.483 85 R N 1.886 122.409 120.500 0.038 0.000 2.508 85 R HA 0.620 4.960 4.340 -0.000 0.000 0.283 85 R C -0.230 176.021 176.300 -0.083 0.000 1.120 85 R CA -0.101 56.008 56.100 0.015 0.000 0.958 85 R CB 1.990 32.337 30.300 0.079 0.000 1.215 85 R HN 1.642 nan 8.270 nan 0.000 0.427 86 G N 1.143 109.895 108.800 -0.080 0.000 3.069 86 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 86 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 86 G C -0.440 174.408 174.900 -0.086 0.000 1.161 86 G CA -0.951 44.075 45.100 -0.123 0.000 0.804 86 G HN 0.403 nan 8.290 nan 0.000 0.608 87 T N 2.553 117.082 114.554 -0.042 0.000 3.540 87 T HA 0.583 4.933 4.350 -0.000 0.000 0.269 87 T C 1.150 175.762 174.700 -0.147 0.000 1.481 87 T CA 0.613 62.688 62.100 -0.042 0.000 1.224 87 T CB 0.468 69.355 68.868 0.032 0.000 1.192 87 T HN 1.200 nan 8.240 nan 0.000 0.756 88 G N 0.597 109.245 108.800 -0.253 0.000 2.753 88 G HA2 0.786 4.746 3.960 -0.000 0.000 0.285 88 G HA3 0.786 4.746 3.960 -0.000 0.000 0.285 88 G C -0.406 174.270 174.900 -0.374 0.000 1.344 88 G CA -0.814 43.976 45.100 -0.516 0.000 1.050 88 G HN 0.606 nan 8.290 nan 0.000 0.532 89 A N -2.328 120.270 122.820 -0.369 0.000 2.242 89 A HA 0.656 4.976 4.320 -0.000 0.000 0.304 89 A C 1.524 179.041 177.584 -0.113 0.000 1.100 89 A CA 0.783 52.702 52.037 -0.197 0.000 0.860 89 A CB 0.128 19.033 19.000 -0.159 0.000 1.168 89 A HN 2.485 nan 8.150 nan 0.000 0.503 90 G N -0.530 108.234 108.800 -0.060 0.000 2.302 90 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.263 90 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.263 90 G C 1.439 176.326 174.900 -0.022 0.000 0.995 90 G CA 1.153 46.239 45.100 -0.024 0.000 0.622 90 G HN 0.891 nan 8.290 nan 0.000 0.538 91 R N 0.588 121.061 120.500 -0.046 0.000 2.094 91 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 91 R C 2.257 178.547 176.300 -0.016 0.000 1.137 91 R CA 2.328 58.407 56.100 -0.035 0.000 0.943 91 R CB -0.300 29.968 30.300 -0.054 0.000 0.850 91 R HN 0.459 nan 8.270 nan 0.000 0.433 92 E N 0.147 120.337 120.200 -0.016 0.000 2.072 92 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 92 E C 2.039 178.642 176.600 0.005 0.000 0.985 92 E CA 0.937 57.334 56.400 -0.005 0.000 0.801 92 E CB -0.083 29.614 29.700 -0.005 0.000 0.750 92 E HN 0.226 nan 8.360 nan 0.000 0.452 93 Q N -0.395 119.412 119.800 0.011 0.000 2.170 93 Q HA -0.063 4.277 4.340 -0.000 0.000 0.203 93 Q C 1.986 177.999 176.000 0.022 0.000 0.976 93 Q CA 1.401 57.220 55.803 0.026 0.000 0.858 93 Q CB -0.318 28.445 28.738 0.043 0.000 0.907 93 Q HN 0.306 nan 8.270 nan 0.000 0.433 94 A N 0.356 123.185 122.820 0.015 0.000 1.897 94 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 94 A C 2.134 179.725 177.584 0.012 0.000 1.181 94 A CA 0.962 53.008 52.037 0.015 0.000 0.620 94 A CB -0.536 18.475 19.000 0.019 0.000 0.821 94 A HN 0.339 nan 8.150 nan 0.000 0.443 95 I N -1.005 119.570 120.570 0.008 0.000 2.179 95 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 95 I C 2.669 178.789 176.117 0.005 0.000 1.088 95 I CA 1.519 62.821 61.300 0.004 0.000 1.357 95 I CB -0.386 37.614 38.000 0.000 0.000 1.051 95 I HN 0.216 nan 8.210 nan 0.000 0.409 96 R N 0.743 121.249 120.500 0.009 0.000 2.189 96 R HA -0.042 4.298 4.340 -0.000 0.000 0.223 96 R C 2.375 178.684 176.300 0.015 0.000 1.092 96 R CA 1.131 57.238 56.100 0.012 0.000 0.989 96 R CB -0.322 29.988 30.300 0.016 0.000 0.876 96 R HN 0.399 nan 8.270 nan 0.000 0.457 97 A N 0.952 123.781 122.820 0.016 0.000 1.840 97 A HA -0.080 4.240 4.320 -0.000 0.000 0.214 97 A C 1.990 179.580 177.584 0.009 0.000 1.198 97 A CA 0.920 52.966 52.037 0.016 0.000 0.608 97 A CB -0.543 18.465 19.000 0.013 0.000 0.839 97 A HN 0.186 nan 8.150 nan 0.000 0.443 98 L N -0.455 120.771 121.223 0.005 0.000 2.349 98 L HA -0.237 4.103 4.340 -0.000 0.000 0.220 98 L C 2.543 179.412 176.870 -0.001 0.000 1.130 98 L CA 1.167 56.007 54.840 0.000 0.000 0.791 98 L CB -0.553 41.504 42.059 -0.004 0.000 0.918 98 L HN 0.555 nan 8.230 nan 0.000 0.444 99 Q N -0.734 119.067 119.800 0.002 0.000 2.389 99 Q HA 0.025 4.365 4.340 -0.000 0.000 0.204 99 Q C 1.995 177.997 176.000 0.004 0.000 0.944 99 Q CA 0.914 56.718 55.803 0.001 0.000 0.908 99 Q CB 0.194 28.933 28.738 0.002 0.000 1.002 99 Q HN 0.510 nan 8.270 nan 0.000 0.493 100 A N 0.537 123.361 122.820 0.007 0.000 2.303 100 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 100 A C 1.697 179.285 177.584 0.008 0.000 1.205 100 A CA 0.203 52.245 52.037 0.009 0.000 0.875 100 A CB 0.205 19.213 19.000 0.015 0.000 0.910 100 A HN 0.250 nan 8.150 nan 0.000 0.501 101 S N -1.000 114.703 115.700 0.005 0.000 2.786 101 S HA 0.333 4.803 4.470 -0.000 0.000 0.223 101 S C 1.554 176.156 174.600 0.003 0.000 0.956 101 S CA 0.984 59.186 58.200 0.004 0.000 0.961 101 S CB -0.812 62.389 63.200 0.001 0.000 0.784 101 S HN 1.743 nan 8.310 nan 0.000 0.519 102 G N 0.932 109.734 108.800 0.004 0.000 2.412 102 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.252 102 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.252 102 G C 0.073 174.975 174.900 0.003 0.000 1.038 102 G CA 0.513 45.615 45.100 0.004 0.000 0.628 102 G HN 0.662 nan 8.290 nan 0.000 0.531 103 L N 1.260 122.484 121.223 0.002 0.000 2.416 103 L HA 0.392 4.732 4.340 -0.000 0.000 0.272 103 L C 0.875 177.743 176.870 -0.003 0.000 1.161 103 L CA -0.317 54.523 54.840 -0.000 0.000 0.845 103 L CB 0.957 43.015 42.059 -0.002 0.000 1.119 103 L HN 0.419 nan 8.230 nan 0.000 0.464 104 Q N 3.533 123.331 119.800 -0.004 0.000 2.314 104 Q HA 0.221 4.561 4.340 -0.000 0.000 0.257 104 Q C -1.094 174.899 176.000 -0.012 0.000 0.975 104 Q CA -0.640 55.159 55.803 -0.006 0.000 0.933 104 Q CB 1.255 29.990 28.738 -0.005 0.000 1.195 104 Q HN 0.529 nan 8.270 nan 0.000 0.426 105 V N 6.444 126.350 119.914 -0.012 0.000 2.370 105 V HA 0.018 4.138 4.120 -0.000 0.000 0.257 105 V C 1.118 177.202 176.094 -0.018 0.000 1.064 105 V CA -0.026 62.263 62.300 -0.018 0.000 0.975 105 V CB 0.746 32.559 31.823 -0.015 0.000 1.067 105 V HN 0.755 nan 8.190 nan 0.000 0.485 106 K N 2.696 123.083 120.400 -0.022 0.000 2.365 106 K HA 0.046 4.366 4.320 -0.000 0.000 0.199 106 K C 0.787 177.375 176.600 -0.020 0.000 1.045 106 K CA 0.832 57.107 56.287 -0.019 0.000 0.962 106 K CB 0.249 32.736 32.500 -0.021 0.000 0.759 106 K HN 0.895 nan 8.250 nan 0.000 0.469 107 S N -1.446 114.239 115.700 -0.025 0.000 2.656 107 S HA 0.487 4.957 4.470 -0.000 0.000 0.265 107 S C -1.042 173.541 174.600 -0.028 0.000 1.110 107 S CA -1.108 57.079 58.200 -0.023 0.000 0.821 107 S CB 1.132 64.319 63.200 -0.023 0.000 1.099 107 S HN -0.037 nan 8.310 nan 0.000 0.471 108 I N 0.665 121.222 120.570 -0.022 0.000 2.656 108 I HA 0.687 4.857 4.170 -0.000 0.000 0.292 108 I C -1.460 174.648 176.117 -0.015 0.000 1.144 108 I CA -1.005 60.282 61.300 -0.021 0.000 1.038 108 I CB 2.303 40.295 38.000 -0.014 0.000 1.244 108 I HN 0.579 nan 8.210 nan 0.000 0.420 109 V N 3.997 123.903 119.914 -0.014 0.000 2.610 109 V HA 0.224 4.344 4.120 -0.000 0.000 0.298 109 V C -0.803 175.297 176.094 0.010 0.000 1.067 109 V CA -0.598 61.701 62.300 -0.002 0.000 0.894 109 V CB 2.211 34.032 31.823 -0.002 0.000 1.015 109 V HN 0.729 nan 8.190 nan 0.000 0.432 110 D N 3.234 123.642 120.400 0.014 0.000 2.312 110 D HA 0.211 4.851 4.640 -0.000 0.000 0.252 110 D C -0.513 175.805 176.300 0.030 0.000 1.150 110 D CA 0.182 54.195 54.000 0.020 0.000 0.870 110 D CB 1.865 42.673 40.800 0.014 0.000 1.153 110 D HN 0.732 nan 8.370 nan 0.000 0.457 111 D N 2.412 122.837 120.400 0.042 0.000 2.819 111 D HA 0.082 4.722 4.640 -0.000 0.000 0.326 111 D C -0.675 175.651 176.300 0.043 0.000 1.408 111 D CA -0.313 53.715 54.000 0.048 0.000 0.811 111 D CB 0.354 41.195 40.800 0.068 0.000 1.148 111 D HN 0.122 nan 8.370 nan 0.000 0.457 112 T N 2.942 117.514 114.554 0.031 0.000 2.908 112 T HA 0.164 4.514 4.350 -0.000 0.000 0.301 112 T C -2.086 172.626 174.700 0.019 0.000 1.019 112 T CA -0.570 61.542 62.100 0.020 0.000 1.152 112 T CB 0.932 69.805 68.868 0.009 0.000 0.966 112 T HN 0.245 nan 8.240 nan 0.000 0.540 113 P HA 0.447 nan 4.420 nan 0.000 0.277 113 P C -1.013 176.285 177.300 -0.004 0.000 1.240 113 P CA -0.510 62.588 63.100 -0.004 0.000 0.798 113 P CB 0.993 32.683 31.700 -0.018 0.000 0.979 114 V N 0.614 120.525 119.914 -0.004 0.000 2.817 114 V HA 0.578 4.698 4.120 -0.000 0.000 0.303 114 V C -2.818 173.274 176.094 -0.003 0.000 1.151 114 V CA -1.784 60.526 62.300 0.017 0.000 0.929 114 V CB 1.787 33.649 31.823 0.065 0.000 1.030 114 V HN 0.515 nan 8.190 nan 0.000 0.427 115 P HA 0.514 nan 4.420 nan 0.000 0.279 115 P C -0.777 176.594 177.300 0.119 0.000 1.252 115 P CA -0.179 62.893 63.100 -0.046 0.000 0.811 115 P CB 0.787 32.467 31.700 -0.034 0.000 1.035 116 H N 1.068 120.134 119.070 -0.007 0.000 2.713 116 H HA 0.204 4.760 4.556 -0.000 0.000 0.294 116 H C -0.070 175.255 175.328 -0.004 0.000 1.366 116 H CA -0.520 55.526 56.048 -0.004 0.000 1.139 116 H CB -1.370 28.390 29.762 -0.003 0.000 1.487 116 H HN 0.399 nan 8.280 nan 0.000 0.504 117 N N 0.296 119.059 118.700 0.104 0.000 2.371 117 N HA -0.122 4.618 4.740 -0.000 0.000 0.286 117 N C 0.840 176.370 175.510 0.033 0.000 1.438 117 N CA 0.888 53.969 53.050 0.052 0.000 0.640 117 N CB -0.643 37.871 38.487 0.046 0.000 0.914 117 N HN 0.693 nan 8.380 nan 0.000 0.495 118 G N -0.127 108.679 108.800 0.010 0.000 2.798 118 G HA2 0.206 4.166 3.960 -0.000 0.000 0.202 118 G HA3 0.206 4.166 3.960 -0.000 0.000 0.202 118 G C 0.136 175.032 174.900 -0.007 0.000 1.149 118 G CA 0.431 45.529 45.100 -0.002 0.000 0.713 118 G HN 0.582 nan 8.290 nan 0.000 0.749 119 C N 1.230 120.521 119.300 -0.014 0.000 2.382 119 C HA 0.674 5.134 4.460 -0.000 0.000 0.327 119 C C 0.608 175.593 174.990 -0.008 0.000 1.250 119 C CA -1.029 57.981 59.018 -0.013 0.000 1.707 119 C CB 1.157 28.883 27.740 -0.023 0.000 2.272 119 C HN 0.530 nan 8.230 nan 0.000 0.506 120 R N 4.216 124.716 120.500 -0.001 0.000 2.446 120 R HA 0.138 4.478 4.340 -0.000 0.000 0.325 120 R C -1.769 174.538 176.300 0.010 0.000 0.997 120 R CA -0.394 55.711 56.100 0.008 0.000 1.010 120 R CB 0.228 30.535 30.300 0.012 0.000 0.946 120 R HN 0.588 nan 8.270 nan 0.000 0.422 121 P HA 0.004 nan 4.420 nan 0.000 0.269 121 P C -1.038 176.308 177.300 0.076 0.000 1.215 121 P CA -0.136 62.978 63.100 0.023 0.000 0.780 121 P CB 0.563 32.285 31.700 0.036 0.000 0.898 122 K N 1.083 121.553 120.400 0.117 0.000 2.336 122 K HA 0.046 4.366 4.320 -0.000 0.000 0.262 122 K C 1.300 177.998 176.600 0.162 0.000 0.992 122 K CA -0.608 55.764 56.287 0.142 0.000 0.927 122 K CB 0.667 33.270 32.500 0.171 0.000 0.956 122 K HN 0.308 nan 8.250 nan 0.000 0.495 123 K N 1.846 122.296 120.400 0.084 0.000 2.077 123 K HA -0.319 4.001 4.320 -0.000 0.000 0.213 123 K C 1.990 178.591 176.600 0.002 0.000 1.051 123 K CA 2.302 58.612 56.287 0.039 0.000 0.929 123 K CB -0.111 32.395 32.500 0.011 0.000 0.715 123 K HN 0.697 nan 8.250 nan 0.000 0.451 124 K N -0.357 120.021 120.400 -0.036 0.000 2.189 124 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 124 K C 0.386 176.703 176.600 -0.471 0.000 1.046 124 K CA 1.748 57.863 56.287 -0.287 0.000 0.928 124 K CB -0.123 32.134 32.500 -0.405 0.000 0.720 124 K HN 0.216 nan 8.250 nan 0.000 0.458 125 F N 0.584 120.512 119.950 -0.037 0.000 2.850 125 F HA 0.375 4.902 4.527 -0.000 0.000 0.306 125 F C 0.525 176.310 175.800 -0.025 0.000 1.162 125 F CA -0.607 57.370 58.000 -0.038 0.000 1.327 125 F CB 0.518 39.497 39.000 -0.036 0.000 0.953 125 F HN -0.176 nan 8.300 nan 0.000 0.507 126 R N -0.183 120.369 120.500 0.086 0.000 3.029 126 R HA 0.545 4.885 4.340 -0.000 0.000 0.239 126 R C 0.325 176.639 176.300 0.023 0.000 1.351 126 R CA -0.867 55.270 56.100 0.060 0.000 1.052 126 R CB 0.949 31.280 30.300 0.051 0.000 1.354 126 R HN -0.152 nan 8.270 nan 0.000 0.499 127 K N -1.899 118.513 120.400 0.020 0.000 3.456 127 K HA -0.128 4.192 4.320 -0.000 0.000 0.297 127 K C -0.066 176.541 176.600 0.012 0.000 1.371 127 K CA 0.961 57.254 56.287 0.009 0.000 0.916 127 K CB -1.874 30.624 32.500 -0.004 0.000 1.413 127 K HN 0.743 nan 8.250 nan 0.000 0.474 128 A N 1.519 124.353 122.820 0.023 0.000 2.791 128 A HA 0.600 4.920 4.320 -0.000 0.000 0.212 128 A C 0.876 178.472 177.584 0.019 0.000 1.976 128 A CA 1.620 53.672 52.037 0.025 0.000 0.920 128 A CB -0.418 18.605 19.000 0.038 0.000 1.800 128 A HN 1.304 nan 8.150 nan 0.000 0.773 129 S N 0.000 115.713 115.700 0.021 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.210 58.200 0.016 0.000 1.107 129 S CB 0.000 63.209 63.200 0.014 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517