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 3grb_1_D DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPMHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE MLSPYSYSTT AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.982 174.990 -0.013 0.000 1.270 10 C CA 0.000 59.023 59.018 0.009 0.000 1.963 10 C CB 0.000 27.741 27.740 0.001 0.000 2.134 11 P HA -0.010 nan 4.420 nan 0.000 0.218 11 P C -0.047 177.097 177.300 -0.260 0.000 1.149 11 P CA 1.063 64.142 63.100 -0.035 0.000 0.817 11 P CB 0.368 32.046 31.700 -0.037 0.000 0.785 12 L N -0.773 120.216 121.223 -0.390 0.000 2.438 12 L HA 0.498 4.828 4.340 -0.016 0.000 0.270 12 L C -1.225 175.502 176.870 -0.238 0.000 0.972 12 L CA -0.697 53.897 54.840 -0.409 0.000 0.831 12 L CB 1.852 43.514 42.059 -0.662 0.000 1.273 12 L HN -0.096 nan 8.230 nan 0.000 0.405 13 M N 4.858 124.339 119.600 -0.198 0.000 2.457 13 M HA 0.535 5.005 4.480 -0.016 0.000 0.300 13 M C -1.983 174.192 176.300 -0.207 0.000 1.141 13 M CA -0.540 54.613 55.300 -0.245 0.000 0.901 13 M CB 2.287 34.718 32.600 -0.283 0.000 1.687 13 M HN 0.289 nan 8.290 nan 0.000 0.449 14 V N 4.371 124.154 119.914 -0.218 0.000 2.487 14 V HA 0.544 4.655 4.120 -0.016 0.000 0.298 14 V C -0.595 175.400 176.094 -0.165 0.000 1.028 14 V CA -0.802 61.404 62.300 -0.156 0.000 0.860 14 V CB 2.029 33.781 31.823 -0.118 0.000 0.991 14 V HN 0.834 nan 8.190 nan 0.000 0.427 15 K N 3.601 123.927 120.400 -0.122 0.000 2.397 15 K HA 0.792 5.103 4.320 -0.016 0.000 0.253 15 K C -1.782 174.773 176.600 -0.074 0.000 0.932 15 K CA -0.493 55.735 56.287 -0.099 0.000 0.795 15 K CB 2.131 34.583 32.500 -0.080 0.000 1.159 15 K HN 0.486 nan 8.250 nan 0.000 0.424 16 V N 5.854 125.722 119.914 -0.077 0.000 2.483 16 V HA 0.429 4.540 4.120 -0.016 0.000 0.297 16 V C -0.528 175.530 176.094 -0.061 0.000 1.027 16 V CA -0.872 61.377 62.300 -0.084 0.000 0.855 16 V CB 1.328 33.066 31.823 -0.143 0.000 0.995 16 V HN 0.692 nan 8.190 nan 0.000 0.424 17 L N 3.227 124.437 121.223 -0.021 0.000 2.334 17 L HA 0.604 4.935 4.340 -0.016 0.000 0.276 17 L C -0.420 176.487 176.870 0.062 0.000 1.014 17 L CA -0.603 54.249 54.840 0.020 0.000 0.815 17 L CB 2.085 44.170 42.059 0.043 0.000 1.268 17 L HN 0.565 nan 8.230 nan 0.000 0.428 18 D N 1.860 122.327 120.400 0.111 0.000 2.380 18 D HA 0.279 4.910 4.640 -0.016 0.000 0.230 18 D C 0.617 177.071 176.300 0.258 0.000 1.154 18 D CA -0.267 53.890 54.000 0.262 0.000 0.859 18 D CB 1.948 42.940 40.800 0.319 0.000 1.045 18 D HN 0.598 nan 8.370 nan 0.000 0.495 19 A N 3.325 126.303 122.820 0.264 0.000 2.168 19 A HA 0.001 4.312 4.320 -0.016 0.000 0.215 19 A C 1.926 179.604 177.584 0.156 0.000 1.152 19 A CA 0.554 52.693 52.037 0.170 0.000 0.716 19 A CB 0.062 19.143 19.000 0.135 0.000 0.794 19 A HN 0.491 nan 8.150 nan 0.000 0.465 20 V N -0.439 119.612 119.914 0.230 0.000 2.379 20 V HA -0.106 4.005 4.120 -0.016 0.000 0.243 20 V C 2.320 178.513 176.094 0.164 0.000 1.035 20 V CA 1.817 64.219 62.300 0.170 0.000 1.035 20 V CB -0.595 31.343 31.823 0.190 0.000 0.673 20 V HN 0.521 nan 8.190 nan 0.000 0.457 21 R N 0.088 120.714 120.500 0.209 0.000 2.312 21 R HA 0.317 4.647 4.340 -0.016 0.000 0.205 21 R C 1.286 177.653 176.300 0.111 0.000 0.904 21 R CA 0.619 56.806 56.100 0.145 0.000 1.052 21 R CB 0.423 30.811 30.300 0.147 0.000 1.014 21 R HN 0.544 nan 8.270 nan 0.000 0.503 22 G N 1.627 110.498 108.800 0.118 0.000 2.326 22 G HA2 -0.241 3.709 3.960 -0.016 0.000 0.286 22 G HA3 -0.241 3.709 3.960 -0.016 0.000 0.286 22 G C -0.392 174.556 174.900 0.079 0.000 1.096 22 G CA 0.340 45.493 45.100 0.088 0.000 1.003 22 G HN 0.276 nan 8.290 nan 0.000 0.503 23 S N 0.214 115.972 115.700 0.095 0.000 2.618 23 S HA 0.816 5.277 4.470 -0.016 0.000 0.277 23 S C -2.693 171.950 174.600 0.072 0.000 1.138 23 S CA -1.163 57.084 58.200 0.079 0.000 0.844 23 S CB 2.996 66.248 63.200 0.086 0.000 1.127 23 S HN 0.237 nan 8.310 nan 0.000 0.474 24 P HA 0.281 nan 4.420 nan 0.000 0.271 24 P C -1.363 175.958 177.300 0.035 0.000 1.218 24 P CA -0.257 62.861 63.100 0.029 0.000 0.780 24 P CB 0.224 31.935 31.700 0.019 0.000 0.901 25 A N 4.014 126.819 122.820 -0.026 0.000 2.279 25 A HA 0.503 4.813 4.320 -0.016 0.000 0.306 25 A C 0.121 177.666 177.584 -0.064 0.000 1.300 25 A CA -0.559 51.422 52.037 -0.094 0.000 0.925 25 A CB -0.592 18.163 19.000 -0.407 0.000 1.152 25 A HN 0.449 nan 8.150 nan 0.000 0.544 26 I N 2.068 122.658 120.570 0.034 0.000 2.460 26 I HA 0.282 4.443 4.170 -0.016 0.000 0.298 26 I C 0.157 176.285 176.117 0.018 0.000 0.989 26 I CA -0.690 60.619 61.300 0.015 0.000 1.173 26 I CB 1.313 39.329 38.000 0.027 0.000 1.338 26 I HN 0.729 nan 8.210 nan 0.000 0.456 27 N N 2.308 121.000 118.700 -0.012 0.000 2.725 27 N HA -0.134 4.597 4.740 -0.016 0.000 0.249 27 N C -0.804 174.688 175.510 -0.028 0.000 1.103 27 N CA 0.408 53.447 53.050 -0.018 0.000 0.707 27 N CB -0.998 37.486 38.487 -0.004 0.000 1.043 27 N HN 0.240 nan 8.380 nan 0.000 0.553 28 V N 0.540 120.414 119.914 -0.067 0.000 2.439 28 V HA 0.594 4.705 4.120 -0.016 0.000 0.282 28 V C 0.978 177.007 176.094 -0.110 0.000 1.039 28 V CA -0.786 61.451 62.300 -0.105 0.000 0.913 28 V CB 1.616 33.306 31.823 -0.222 0.000 0.983 28 V HN 0.361 nan 8.190 nan 0.000 0.460 29 A N 5.252 128.015 122.820 -0.094 0.000 2.440 29 A HA 0.603 4.913 4.320 -0.016 0.000 0.251 29 A C -0.352 177.135 177.584 -0.161 0.000 1.089 29 A CA -0.115 51.840 52.037 -0.136 0.000 0.779 29 A CB 0.376 19.318 19.000 -0.097 0.000 1.022 29 A HN 0.720 nan 8.150 nan 0.000 0.492 30 V N 4.318 124.078 119.914 -0.257 0.000 2.638 30 V HA 0.385 4.495 4.120 -0.016 0.000 0.306 30 V C -0.609 175.260 176.094 -0.375 0.000 1.052 30 V CA -0.641 61.531 62.300 -0.213 0.000 0.885 30 V CB 1.730 33.461 31.823 -0.152 0.000 0.999 30 V HN 0.959 nan 8.190 nan 0.000 0.424 31 H N 2.762 121.756 119.070 -0.126 0.000 2.489 31 H HA 0.648 5.194 4.556 -0.016 0.000 0.343 31 H C -1.025 174.120 175.328 -0.306 0.000 1.086 31 H CA -0.458 55.433 56.048 -0.262 0.000 1.198 31 H CB 2.480 32.070 29.762 -0.288 0.000 1.490 31 H HN 0.406 nan 8.280 nan 0.000 0.504 32 V N 4.482 124.240 119.914 -0.260 0.000 2.513 32 V HA 0.372 4.482 4.120 -0.016 0.000 0.299 32 V C -0.517 175.394 176.094 -0.305 0.000 1.035 32 V CA -0.617 61.616 62.300 -0.111 0.000 0.889 32 V CB 1.116 33.032 31.823 0.155 0.000 0.988 32 V HN 0.472 nan 8.190 nan 0.000 0.440 33 F N 2.352 122.366 119.950 0.107 0.000 2.593 33 F HA 0.731 5.249 4.527 -0.014 0.000 0.320 33 F C 0.098 175.986 175.800 0.147 0.000 1.060 33 F CA -0.844 57.252 58.000 0.160 0.000 0.940 33 F CB 1.922 40.958 39.000 0.060 0.000 1.268 33 F HN 0.315 nan 8.300 nan 0.000 0.475 34 R N 1.652 122.346 120.500 0.324 0.000 2.599 34 R HA 0.367 4.698 4.340 -0.016 0.000 0.295 34 R C -0.917 175.398 176.300 0.025 0.000 0.963 34 R CA -0.944 55.069 56.100 -0.145 0.000 0.883 34 R CB 1.378 31.411 30.300 -0.445 0.000 1.171 34 R HN 0.420 nan 8.270 nan 0.000 0.450 35 K N 2.473 122.750 120.400 -0.204 0.000 2.412 35 K HA 0.183 4.494 4.320 -0.016 0.000 0.284 35 K C -0.535 175.885 176.600 -0.299 0.000 1.046 35 K CA 0.193 56.199 56.287 -0.469 0.000 0.999 35 K CB 1.143 33.257 32.500 -0.643 0.000 0.941 35 K HN 0.708 nan 8.250 nan 0.000 0.474 36 A N 2.762 125.432 122.820 -0.250 0.000 2.242 36 A HA 0.546 4.857 4.320 -0.016 0.000 0.304 36 A C 1.228 178.710 177.584 -0.170 0.000 1.100 36 A CA 0.289 52.232 52.037 -0.156 0.000 0.860 36 A CB 0.529 19.480 19.000 -0.082 0.000 1.168 36 A HN 0.720 nan 8.150 nan 0.000 0.503 37 A N -0.016 122.735 122.820 -0.116 0.000 2.032 37 A HA -0.149 4.162 4.320 -0.016 0.000 0.221 37 A C 1.160 178.681 177.584 -0.106 0.000 1.165 37 A CA 2.217 54.193 52.037 -0.102 0.000 0.645 37 A CB -0.675 18.284 19.000 -0.068 0.000 0.807 37 A HN 0.855 nan 8.150 nan 0.000 0.453 38 D N -2.075 118.261 120.400 -0.108 0.000 2.342 38 D HA 0.152 4.782 4.640 -0.016 0.000 0.221 38 D C -0.409 175.806 176.300 -0.141 0.000 1.101 38 D CA 0.386 54.325 54.000 -0.102 0.000 0.837 38 D CB -0.238 40.517 40.800 -0.074 0.000 0.938 38 D HN 0.275 nan 8.370 nan 0.000 0.508 39 D N -0.169 120.109 120.400 -0.203 0.000 3.041 39 D HA -0.145 4.486 4.640 -0.016 0.000 0.220 39 D C -0.266 175.821 176.300 -0.354 0.000 1.157 39 D CA 1.390 55.213 54.000 -0.296 0.000 0.876 39 D CB -2.148 38.516 40.800 -0.227 0.000 1.107 39 D HN 0.562 nan 8.370 nan 0.000 0.422 40 T N -3.416 110.968 114.554 -0.283 0.000 2.934 40 T HA 0.535 4.875 4.350 -0.016 0.000 0.283 40 T C 0.204 174.729 174.700 -0.291 0.000 1.005 40 T CA -0.792 61.169 62.100 -0.232 0.000 1.041 40 T CB 1.280 70.101 68.868 -0.079 0.000 1.042 40 T HN 0.142 nan 8.240 nan 0.000 0.505 41 W N 1.186 122.433 121.300 -0.088 0.000 2.335 41 W HA 0.399 5.053 4.660 -0.011 0.000 0.306 41 W C 0.709 177.290 176.519 0.102 0.000 1.216 41 W CA -0.593 56.717 57.345 -0.057 0.000 1.237 41 W CB 0.591 29.875 29.460 -0.294 0.000 1.243 41 W HN 0.763 nan 8.180 nan 0.000 0.493 42 E N 5.804 126.240 120.200 0.393 0.000 2.174 42 E HA 0.264 4.605 4.350 -0.016 0.000 0.282 42 E C -2.118 174.745 176.600 0.438 0.000 0.992 42 E CA -2.447 54.151 56.400 0.330 0.000 0.803 42 E CB 1.042 30.853 29.700 0.185 0.000 1.090 42 E HN -0.006 nan 8.360 nan 0.000 0.396 43 P HA -0.066 nan 4.420 nan 0.000 0.262 43 P C -0.914 176.473 177.300 0.144 0.000 1.182 43 P CA 0.536 63.707 63.100 0.119 0.000 0.761 43 P CB 0.275 32.021 31.700 0.078 0.000 0.795 44 F N 2.896 122.792 119.950 -0.089 0.000 2.640 44 F HA 0.575 5.097 4.527 -0.009 0.000 0.285 44 F C 0.031 175.815 175.800 -0.026 0.000 1.031 44 F CA 0.572 58.581 58.000 0.015 0.000 1.240 44 F CB 0.599 39.684 39.000 0.141 0.000 1.011 44 F HN 0.426 nan 8.300 nan 0.000 0.656 45 A N -0.210 122.565 122.820 -0.076 0.000 2.569 45 A HA 0.618 4.928 4.320 -0.016 0.000 0.292 45 A C -1.056 176.441 177.584 -0.144 0.000 1.032 45 A CA 0.045 51.985 52.037 -0.162 0.000 0.669 45 A CB 0.344 19.242 19.000 -0.169 0.000 1.290 45 A HN 0.599 nan 8.150 nan 0.000 0.422 46 S N -0.695 114.906 115.700 -0.164 0.000 2.672 46 S HA 1.015 5.476 4.470 -0.016 0.000 0.271 46 S C -0.077 174.404 174.600 -0.199 0.000 1.171 46 S CA 0.203 58.263 58.200 -0.233 0.000 0.817 46 S CB 1.035 64.055 63.200 -0.299 0.000 1.150 46 S HN 2.836 nan 8.310 nan 0.000 0.478 47 G N 0.053 108.712 108.800 -0.235 0.000 2.327 47 G HA2 0.470 4.420 3.960 -0.016 0.000 0.291 47 G HA3 0.470 4.420 3.960 -0.016 0.000 0.291 47 G C -2.423 172.378 174.900 -0.164 0.000 1.290 47 G CA -0.920 44.082 45.100 -0.163 0.000 0.857 47 G HN 0.723 nan 8.290 nan 0.000 0.520 48 K N 0.275 120.607 120.400 -0.113 0.000 2.375 48 K HA 0.630 4.941 4.320 -0.016 0.000 0.249 48 K C 0.089 176.643 176.600 -0.078 0.000 0.942 48 K CA -0.624 55.604 56.287 -0.099 0.000 0.806 48 K CB 2.151 34.606 32.500 -0.075 0.000 1.227 48 K HN 0.860 nan 8.250 nan 0.000 0.430 49 T N -1.007 113.499 114.554 -0.081 0.000 2.900 49 T HA 0.066 4.407 4.350 -0.016 0.000 0.307 49 T C 0.825 175.505 174.700 -0.034 0.000 1.065 49 T CA -0.630 61.432 62.100 -0.065 0.000 1.105 49 T CB 0.844 69.662 68.868 -0.083 0.000 0.979 49 T HN 0.595 nan 8.240 nan 0.000 0.544 50 S N 1.266 116.960 115.700 -0.011 0.000 2.652 50 S HA 0.213 4.674 4.470 -0.016 0.000 0.267 50 S C 1.095 175.697 174.600 0.004 0.000 1.201 50 S CA -0.742 57.461 58.200 0.006 0.000 0.996 50 S CB 0.288 63.512 63.200 0.040 0.000 1.054 50 S HN 0.787 nan 8.310 nan 0.000 0.561 51 E N 0.456 120.660 120.200 0.007 0.000 2.333 51 E HA -0.097 4.244 4.350 -0.016 0.000 0.198 51 E C 1.582 178.189 176.600 0.012 0.000 1.007 51 E CA 1.246 57.650 56.400 0.007 0.000 0.845 51 E CB -0.210 29.492 29.700 0.004 0.000 0.766 51 E HN 0.760 nan 8.360 nan 0.000 0.507 52 S N -1.212 114.499 115.700 0.018 0.000 2.577 52 S HA 0.252 4.713 4.470 -0.016 0.000 0.219 52 S C 1.424 176.033 174.600 0.014 0.000 0.962 52 S CA 0.185 58.399 58.200 0.023 0.000 0.921 52 S CB 0.749 63.971 63.200 0.038 0.000 0.789 52 S HN 0.301 nan 8.310 nan 0.000 0.497 53 G N 0.672 109.472 108.800 -0.000 0.000 2.148 53 G HA2 -0.237 3.714 3.960 -0.016 0.000 0.254 53 G HA3 -0.237 3.714 3.960 -0.016 0.000 0.254 53 G C -0.313 174.559 174.900 -0.046 0.000 0.981 53 G CA 0.201 45.284 45.100 -0.029 0.000 0.670 53 G HN 0.619 nan 8.290 nan 0.000 0.528 54 E N -0.739 119.449 120.200 -0.020 0.000 2.202 54 E HA 0.709 5.050 4.350 -0.016 0.000 0.272 54 E C -0.371 176.181 176.600 -0.079 0.000 0.951 54 E CA -0.816 55.541 56.400 -0.072 0.000 0.813 54 E CB 2.146 31.841 29.700 -0.008 0.000 1.151 54 E HN 0.147 nan 8.360 nan 0.000 0.398 55 L N 3.617 124.718 121.223 -0.203 0.000 2.377 55 L HA 0.344 4.675 4.340 -0.016 0.000 0.270 55 L C -0.953 175.774 176.870 -0.239 0.000 0.991 55 L CA -0.472 54.282 54.840 -0.144 0.000 0.851 55 L CB 0.594 42.572 42.059 -0.134 0.000 1.218 55 L HN 0.589 nan 8.230 nan 0.000 0.420 56 H N 2.598 121.628 119.070 -0.067 0.000 2.567 56 H HA 0.352 4.900 4.556 -0.015 0.000 0.345 56 H C 0.714 175.999 175.328 -0.071 0.000 1.169 56 H CA 0.369 56.377 56.048 -0.065 0.000 1.227 56 H CB 2.192 31.922 29.762 -0.053 0.000 1.607 56 H HN 0.800 nan 8.280 nan 0.000 0.534 57 G N 1.343 110.173 108.800 0.049 0.000 2.147 57 G HA2 -0.257 3.693 3.960 -0.016 0.000 0.244 57 G HA3 -0.257 3.693 3.960 -0.016 0.000 0.244 57 G C 1.041 175.908 174.900 -0.054 0.000 1.005 57 G CA 0.493 45.590 45.100 -0.005 0.000 0.713 57 G HN 0.550 nan 8.290 nan 0.000 0.515 58 L N -0.967 120.208 121.223 -0.080 0.000 2.093 58 L HA 0.201 4.531 4.340 -0.016 0.000 0.208 58 L C 1.720 178.508 176.870 -0.137 0.000 1.085 58 L CA 2.056 56.833 54.840 -0.105 0.000 0.755 58 L CB -0.012 41.991 42.059 -0.094 0.000 0.904 58 L HN 0.484 nan 8.230 nan 0.000 0.435 59 T N -2.350 112.134 114.554 -0.117 0.000 2.731 59 T HA 0.408 4.749 4.350 -0.016 0.000 0.300 59 T C -0.928 173.748 174.700 -0.040 0.000 1.283 59 T CA -0.312 61.725 62.100 -0.105 0.000 1.005 59 T CB 1.592 70.456 68.868 -0.008 0.000 1.420 59 T HN 0.121 nan 8.240 nan 0.000 0.503 60 T N -0.731 113.836 114.554 0.022 0.000 2.932 60 T HA 0.505 4.846 4.350 -0.016 0.000 0.289 60 T C 1.066 175.854 174.700 0.148 0.000 1.039 60 T CA -0.557 61.579 62.100 0.059 0.000 1.024 60 T CB 1.721 70.615 68.868 0.043 0.000 1.090 60 T HN 0.748 nan 8.240 nan 0.000 0.496 61 E N 0.825 121.109 120.200 0.140 0.000 2.086 61 E HA -0.276 4.064 4.350 -0.016 0.000 0.200 61 E C 1.931 178.653 176.600 0.203 0.000 1.012 61 E CA 2.063 58.578 56.400 0.192 0.000 0.812 61 E CB 0.025 29.805 29.700 0.132 0.000 0.743 61 E HN 0.800 nan 8.360 nan 0.000 0.453 62 E N 0.422 120.710 120.200 0.146 0.000 2.150 62 E HA -0.212 4.129 4.350 -0.016 0.000 0.193 62 E C 1.722 178.425 176.600 0.171 0.000 0.985 62 E CA 1.194 57.672 56.400 0.131 0.000 0.814 62 E CB -0.398 29.355 29.700 0.088 0.000 0.752 62 E HN 0.480 nan 8.360 nan 0.000 0.466 63 E N -0.025 120.293 120.200 0.197 0.000 2.274 63 E HA -0.056 4.284 4.350 -0.016 0.000 0.194 63 E C 0.221 177.127 176.600 0.511 0.000 0.996 63 E CA 0.124 56.679 56.400 0.257 0.000 0.840 63 E CB -0.149 29.628 29.700 0.128 0.000 0.772 63 E HN 0.082 nan 8.360 nan 0.000 0.491 64 F N 2.812 122.931 119.950 0.282 0.000 2.659 64 F HA 0.080 4.599 4.527 -0.014 0.000 0.360 64 F C 0.344 176.257 175.800 0.188 0.000 1.218 64 F CA -1.388 56.770 58.000 0.263 0.000 1.317 64 F CB -0.684 38.391 39.000 0.125 0.000 1.697 64 F HN -0.309 nan 8.300 nan 0.000 0.637 65 V N 0.183 120.241 119.914 0.239 0.000 3.319 65 V HA 0.233 4.344 4.120 -0.016 0.000 0.303 65 V C 0.501 176.581 176.094 -0.023 0.000 1.094 65 V CA -1.080 61.271 62.300 0.085 0.000 1.106 65 V CB 0.405 32.297 31.823 0.114 0.000 1.099 65 V HN 0.420 nan 8.190 nan 0.000 0.476 66 E N 0.892 121.065 120.200 -0.044 0.000 2.392 66 E HA 0.537 4.877 4.350 -0.016 0.000 0.264 66 E C 0.327 176.878 176.600 -0.081 0.000 1.024 66 E CA 0.728 57.091 56.400 -0.062 0.000 0.903 66 E CB 0.910 30.583 29.700 -0.045 0.000 0.963 66 E HN 1.184 nan 8.360 nan 0.000 0.432 67 G N 1.569 110.305 108.800 -0.106 0.000 2.327 67 G HA2 0.213 4.163 3.960 -0.016 0.000 0.291 67 G HA3 0.213 4.163 3.960 -0.016 0.000 0.291 67 G C -1.656 173.071 174.900 -0.288 0.000 1.290 67 G CA -0.962 43.979 45.100 -0.265 0.000 0.857 67 G HN 0.276 nan 8.290 nan 0.000 0.520 68 I N 0.615 120.960 120.570 -0.375 0.000 2.354 68 I HA 0.514 4.675 4.170 -0.016 0.000 0.292 68 I C -0.906 175.005 176.117 -0.343 0.000 0.989 68 I CA -1.168 59.987 61.300 -0.241 0.000 1.188 68 I CB 0.639 38.565 38.000 -0.124 0.000 1.342 68 I HN 0.424 nan 8.210 nan 0.000 0.457 69 Y N 4.313 124.378 120.300 -0.391 0.000 2.429 69 Y HA 0.483 5.025 4.550 -0.014 0.000 0.342 69 Y C 0.333 175.986 175.900 -0.412 0.000 1.004 69 Y CA -0.742 57.074 58.100 -0.475 0.000 1.075 69 Y CB 2.114 39.962 38.460 -1.020 0.000 1.214 69 Y HN 0.431 nan 8.280 nan 0.000 0.455 70 K N 2.192 122.467 120.400 -0.208 0.000 2.292 70 K HA 0.724 5.034 4.320 -0.016 0.000 0.257 70 K C -1.874 174.697 176.600 -0.049 0.000 0.940 70 K CA -0.614 55.455 56.287 -0.364 0.000 0.811 70 K CB 1.283 33.081 32.500 -1.170 0.000 1.120 70 K HN 0.532 nan 8.250 nan 0.000 0.428 71 V N 4.291 124.220 119.914 0.026 0.000 2.370 71 V HA 0.275 4.385 4.120 -0.016 0.000 0.283 71 V C -0.674 175.427 176.094 0.011 0.000 1.023 71 V CA -0.634 61.708 62.300 0.070 0.000 0.857 71 V CB 1.402 33.297 31.823 0.120 0.000 0.985 71 V HN 0.828 nan 8.190 nan 0.000 0.443 72 E N 5.146 125.366 120.200 0.033 0.000 2.158 72 E HA 0.564 4.905 4.350 -0.016 0.000 0.271 72 E C -1.155 175.448 176.600 0.005 0.000 0.911 72 E CA -0.543 55.845 56.400 -0.020 0.000 0.767 72 E CB 2.553 32.175 29.700 -0.130 0.000 1.120 72 E HN 0.537 nan 8.360 nan 0.000 0.405 73 I N 2.548 123.114 120.570 -0.007 0.000 2.339 73 I HA 0.085 4.246 4.170 -0.016 0.000 0.290 73 I C -0.210 175.932 176.117 0.041 0.000 0.994 73 I CA -0.830 60.453 61.300 -0.027 0.000 1.191 73 I CB 1.183 39.125 38.000 -0.098 0.000 1.343 73 I HN 0.431 nan 8.210 nan 0.000 0.458 74 D N 4.912 125.346 120.400 0.055 0.000 2.352 74 D HA 0.044 4.675 4.640 -0.016 0.000 0.245 74 D C 0.877 177.170 176.300 -0.012 0.000 1.224 74 D CA -0.334 53.733 54.000 0.112 0.000 0.879 74 D CB 1.060 41.943 40.800 0.138 0.000 1.057 74 D HN 0.664 nan 8.370 nan 0.000 0.491 75 T N 0.548 115.092 114.554 -0.016 0.000 3.023 75 T HA 0.040 4.381 4.350 -0.016 0.000 0.253 75 T C 1.598 176.306 174.700 0.014 0.000 1.038 75 T CA -0.011 62.071 62.100 -0.029 0.000 0.962 75 T CB 0.101 69.049 68.868 0.134 0.000 1.018 75 T HN 0.380 nan 8.240 nan 0.000 0.521 76 K N 2.761 123.149 120.400 -0.019 0.000 2.015 76 K HA -0.202 4.109 4.320 -0.016 0.000 0.216 76 K C 2.087 178.713 176.600 0.043 0.000 1.052 76 K CA 2.331 58.610 56.287 -0.013 0.000 0.937 76 K CB -0.359 32.103 32.500 -0.063 0.000 0.719 76 K HN 0.477 nan 8.250 nan 0.000 0.446 77 S N -1.307 114.399 115.700 0.009 0.000 2.554 77 S HA 0.026 4.486 4.470 -0.016 0.000 0.226 77 S C 1.424 175.985 174.600 -0.064 0.000 0.980 77 S CA -0.556 57.645 58.200 0.002 0.000 0.939 77 S CB -0.153 63.042 63.200 -0.008 0.000 0.832 77 S HN 0.459 nan 8.310 nan 0.000 0.486 78 Y N 1.529 121.655 120.300 -0.289 0.000 2.315 78 Y HA 0.009 4.550 4.550 -0.015 0.000 0.288 78 Y C 0.989 176.574 175.900 -0.526 0.000 1.154 78 Y CA 1.256 59.028 58.100 -0.548 0.000 1.229 78 Y CB -0.186 37.732 38.460 -0.903 0.000 0.980 78 Y HN 0.457 nan 8.280 nan 0.000 0.540 79 W N -0.987 120.309 121.300 -0.006 0.000 3.239 79 W HA 0.206 4.856 4.660 -0.017 0.000 0.348 79 W C 1.896 178.392 176.519 -0.038 0.000 1.183 79 W CA -0.525 56.809 57.345 -0.017 0.000 1.819 79 W CB 0.258 29.759 29.460 0.068 0.000 1.091 79 W HN -0.238 nan 8.180 nan 0.000 0.629 80 K N 1.451 121.911 120.400 0.100 0.000 2.097 80 K HA -0.081 4.230 4.320 -0.016 0.000 0.205 80 K C 2.188 178.817 176.600 0.047 0.000 1.050 80 K CA 1.582 57.911 56.287 0.071 0.000 0.938 80 K CB -0.436 32.075 32.500 0.019 0.000 0.718 80 K HN 0.057 nan 8.250 nan 0.000 0.442 81 A N 0.060 122.883 122.820 0.004 0.000 2.121 81 A HA -0.062 4.249 4.320 -0.016 0.000 0.218 81 A C 1.769 179.375 177.584 0.037 0.000 1.154 81 A CA 1.034 53.072 52.037 0.001 0.000 0.679 81 A CB -0.452 18.523 19.000 -0.043 0.000 0.795 81 A HN 0.267 nan 8.150 nan 0.000 0.458 82 L N -1.393 119.881 121.223 0.085 0.000 2.591 82 L HA 0.164 4.495 4.340 -0.016 0.000 0.228 82 L C 1.622 178.540 176.870 0.080 0.000 1.133 82 L CA 0.527 55.425 54.840 0.095 0.000 0.880 82 L CB -0.167 41.982 42.059 0.150 0.000 1.033 82 L HN 0.568 nan 8.230 nan 0.000 0.450 83 G N 1.229 110.077 108.800 0.080 0.000 2.147 83 G HA2 -0.282 3.669 3.960 -0.016 0.000 0.244 83 G HA3 -0.282 3.669 3.960 -0.016 0.000 0.244 83 G C 0.038 174.987 174.900 0.082 0.000 1.005 83 G CA 0.008 45.149 45.100 0.067 0.000 0.713 83 G HN 0.321 nan 8.290 nan 0.000 0.515 84 I N 0.689 121.330 120.570 0.118 0.000 2.465 84 I HA 0.467 4.627 4.170 -0.016 0.000 0.291 84 I C 0.369 176.582 176.117 0.159 0.000 1.014 84 I CA -0.802 60.573 61.300 0.124 0.000 1.093 84 I CB 2.104 40.157 38.000 0.088 0.000 1.267 84 I HN 0.111 nan 8.210 nan 0.000 0.431 85 S N 7.752 123.540 115.700 0.146 0.000 2.489 85 S HA 0.468 4.929 4.470 -0.016 0.000 0.277 85 S C -2.144 172.495 174.600 0.064 0.000 1.230 85 S CA -1.270 57.007 58.200 0.127 0.000 1.053 85 S CB 0.684 63.950 63.200 0.108 0.000 0.955 85 S HN 0.364 nan 8.310 nan 0.000 0.488 86 P HA 0.167 nan 4.420 nan 0.000 0.277 86 P C 1.139 178.163 177.300 -0.459 0.000 1.271 86 P CA -0.544 62.368 63.100 -0.313 0.000 0.795 86 P CB 0.416 32.123 31.700 0.012 0.000 1.101 87 M N -1.640 117.513 119.600 -0.746 0.000 2.358 87 M HA -0.012 4.458 4.480 -0.016 0.000 0.264 87 M C 0.213 176.506 176.300 -0.012 0.000 1.064 87 M CA 1.670 56.716 55.300 -0.423 0.000 1.093 87 M CB -0.646 31.764 32.600 -0.317 0.000 1.401 87 M HN 0.376 nan 8.290 nan 0.000 0.440 88 H N 0.227 119.233 119.070 -0.106 0.000 3.068 88 H HA 0.177 4.725 4.556 -0.013 0.000 0.342 88 H C -0.136 175.146 175.328 -0.077 0.000 1.284 88 H CA -0.504 55.509 56.048 -0.058 0.000 1.181 88 H CB 1.111 30.870 29.762 -0.005 0.000 1.898 88 H HN 0.186 nan 8.280 nan 0.000 0.540 89 E N 1.480 121.171 120.200 -0.848 0.000 2.409 89 E HA -0.051 4.289 4.350 -0.016 0.000 0.198 89 E C -0.453 175.720 176.600 -0.712 0.000 1.024 89 E CA 0.869 56.845 56.400 -0.708 0.000 0.861 89 E CB 0.239 29.505 29.700 -0.723 0.000 0.788 89 E HN 0.634 nan 8.360 nan 0.000 0.521 90 H N -0.459 118.352 119.070 -0.432 0.000 2.865 90 H HA 0.653 5.200 4.556 -0.016 0.000 0.372 90 H C -1.001 174.350 175.328 0.038 0.000 1.173 90 H CA -0.738 55.247 56.048 -0.104 0.000 1.147 90 H CB 1.850 31.599 29.762 -0.022 0.000 1.805 90 H HN 0.162 nan 8.280 nan 0.000 0.553 91 A N 1.603 124.471 122.820 0.080 0.000 2.292 91 A HA 0.538 4.849 4.320 -0.016 0.000 0.319 91 A C -0.571 176.920 177.584 -0.154 0.000 1.206 91 A CA -0.532 51.404 52.037 -0.167 0.000 0.835 91 A CB 0.454 19.234 19.000 -0.366 0.000 1.164 91 A HN 0.765 nan 8.150 nan 0.000 0.505 92 E N 0.551 120.651 120.200 -0.166 0.000 2.266 92 E HA 0.619 4.960 4.350 -0.016 0.000 0.268 92 E C -1.361 175.216 176.600 -0.039 0.000 0.879 92 E CA -0.484 55.878 56.400 -0.063 0.000 0.762 92 E CB 2.523 32.225 29.700 0.005 0.000 1.199 92 E HN 0.359 nan 8.360 nan 0.000 0.422 93 V N 2.755 122.674 119.914 0.009 0.000 2.577 93 V HA 0.418 4.528 4.120 -0.016 0.000 0.303 93 V C -0.890 175.287 176.094 0.138 0.000 1.042 93 V CA -0.842 61.523 62.300 0.107 0.000 0.872 93 V CB 1.913 33.813 31.823 0.130 0.000 0.998 93 V HN 0.434 nan 8.190 nan 0.000 0.423 94 V N 5.955 125.968 119.914 0.164 0.000 2.459 94 V HA 0.661 4.771 4.120 -0.016 0.000 0.295 94 V C -0.542 175.716 176.094 0.274 0.000 1.029 94 V CA -0.532 61.856 62.300 0.148 0.000 0.874 94 V CB 1.387 33.291 31.823 0.136 0.000 0.985 94 V HN 0.796 nan 8.190 nan 0.000 0.438 95 F N 1.239 121.284 119.950 0.159 0.000 2.588 95 F HA 0.819 5.338 4.527 -0.013 0.000 0.314 95 F C -0.226 175.677 175.800 0.172 0.000 1.069 95 F CA -0.805 57.295 58.000 0.168 0.000 0.931 95 F CB 1.632 40.747 39.000 0.190 0.000 1.260 95 F HN 0.278 nan 8.300 nan 0.000 0.465 96 T N 2.663 117.391 114.554 0.289 0.000 2.749 96 T HA 0.711 5.052 4.350 -0.016 0.000 0.287 96 T C -0.029 174.837 174.700 0.276 0.000 0.970 96 T CA -0.310 61.891 62.100 0.168 0.000 0.980 96 T CB 1.030 69.973 68.868 0.125 0.000 0.924 96 T HN 0.934 nan 8.240 nan 0.000 0.456 97 A N 4.089 127.001 122.820 0.153 0.000 2.282 97 A HA 0.725 5.035 4.320 -0.016 0.000 0.319 97 A C 0.784 178.408 177.584 0.067 0.000 1.121 97 A CA -0.594 51.490 52.037 0.078 0.000 0.836 97 A CB 0.083 18.930 19.000 -0.254 0.000 1.146 97 A HN 1.051 nan 8.150 nan 0.000 0.494 98 N N 0.135 118.914 118.700 0.132 0.000 1.276 98 N HA -0.323 4.408 4.740 -0.016 0.000 0.137 98 N C -0.102 175.460 175.510 0.086 0.000 0.642 98 N CA 1.814 54.919 53.050 0.092 0.000 0.986 98 N CB -0.628 37.823 38.487 -0.061 0.000 1.277 98 N HN 0.815 nan 8.380 nan 0.000 0.495 99 D N -2.479 117.943 120.400 0.036 0.000 2.839 99 D HA -0.114 4.517 4.640 -0.016 0.000 0.194 99 D C -0.518 175.800 176.300 0.030 0.000 0.988 99 D CA 1.430 55.449 54.000 0.032 0.000 1.009 99 D CB -1.329 39.496 40.800 0.042 0.000 1.067 99 D HN 0.366 nan 8.370 nan 0.000 0.444 100 S N -0.372 115.349 115.700 0.035 0.000 3.078 100 S HA 0.526 4.986 4.470 -0.016 0.000 0.248 100 S C 0.370 174.988 174.600 0.029 0.000 0.857 100 S CA 0.432 58.650 58.200 0.030 0.000 1.139 100 S CB 1.549 64.767 63.200 0.030 0.000 1.186 100 S HN 0.874 nan 8.310 nan 0.000 0.567 101 G N 2.786 111.604 108.800 0.031 0.000 2.566 101 G HA2 -0.042 3.908 3.960 -0.016 0.000 0.599 101 G HA3 -0.042 3.908 3.960 -0.016 0.000 0.599 101 G C -3.456 171.473 174.900 0.049 0.000 1.292 101 G CA -1.078 44.043 45.100 0.035 0.000 0.922 101 G HN 0.136 nan 8.290 nan 0.000 0.514 102 P HA 0.640 nan 4.420 nan 0.000 0.279 102 P C -0.319 177.046 177.300 0.108 0.000 1.239 102 P CA -0.160 62.994 63.100 0.091 0.000 0.789 102 P CB 1.078 32.836 31.700 0.096 0.000 0.933 103 R N 1.302 121.908 120.500 0.176 0.000 2.771 103 R HA 0.530 4.860 4.340 -0.016 0.000 0.274 103 R C -0.089 176.402 176.300 0.319 0.000 0.987 103 R CA -0.802 55.400 56.100 0.169 0.000 0.908 103 R CB 2.380 32.737 30.300 0.096 0.000 1.213 103 R HN 0.399 nan 8.270 nan 0.000 0.468 104 R N 1.350 121.951 120.500 0.169 0.000 2.474 104 R HA 0.384 4.715 4.340 -0.016 0.000 0.295 104 R C -1.128 175.218 176.300 0.076 0.000 0.980 104 R CA -0.554 55.665 56.100 0.198 0.000 0.934 104 R CB 1.081 31.427 30.300 0.077 0.000 1.101 104 R HN 0.438 nan 8.270 nan 0.000 0.469 105 Y N 0.160 120.444 120.300 -0.027 0.000 2.376 105 Y HA 0.299 4.839 4.550 -0.018 0.000 0.340 105 Y C -0.034 175.747 175.900 -0.199 0.000 0.965 105 Y CA -0.542 57.470 58.100 -0.146 0.000 1.078 105 Y CB 2.597 40.912 38.460 -0.243 0.000 1.193 105 Y HN 0.452 nan 8.280 nan 0.000 0.452 106 T N 5.376 119.875 114.554 -0.092 0.000 2.786 106 T HA 0.478 4.818 4.350 -0.016 0.000 0.283 106 T C -0.590 174.037 174.700 -0.122 0.000 0.992 106 T CA -0.508 61.527 62.100 -0.108 0.000 0.954 106 T CB 0.389 69.201 68.868 -0.093 0.000 0.934 106 T HN 0.212 nan 8.240 nan 0.000 0.440 107 I N 3.414 123.907 120.570 -0.128 0.000 2.312 107 I HA 0.532 4.693 4.170 -0.016 0.000 0.290 107 I C 0.411 176.486 176.117 -0.070 0.000 1.008 107 I CA -1.134 60.105 61.300 -0.102 0.000 1.226 107 I CB 0.443 38.390 38.000 -0.087 0.000 1.371 107 I HN 0.661 nan 8.210 nan 0.000 0.468 108 A N 5.889 128.684 122.820 -0.042 0.000 2.303 108 A HA 0.876 5.186 4.320 -0.016 0.000 0.320 108 A C -0.240 177.345 177.584 0.002 0.000 1.192 108 A CA -0.513 51.508 52.037 -0.027 0.000 0.821 108 A CB 1.065 20.054 19.000 -0.020 0.000 1.188 108 A HN 0.787 nan 8.150 nan 0.000 0.492 109 A N 2.850 125.668 122.820 -0.004 0.000 2.335 109 A HA 0.730 5.040 4.320 -0.016 0.000 0.304 109 A C -0.823 176.786 177.584 0.043 0.000 1.118 109 A CA -0.444 51.605 52.037 0.021 0.000 0.757 109 A CB 0.620 19.595 19.000 -0.041 0.000 1.188 109 A HN 0.712 nan 8.150 nan 0.000 0.460 110 M N 2.951 122.610 119.600 0.098 0.000 2.066 110 M HA 0.453 4.924 4.480 -0.016 0.000 0.340 110 M C -0.814 175.591 176.300 0.175 0.000 1.053 110 M CA 0.154 55.521 55.300 0.112 0.000 0.983 110 M CB 0.910 33.568 32.600 0.098 0.000 1.520 110 M HN 0.549 nan 8.290 nan 0.000 0.428 111 L N 1.982 123.324 121.223 0.198 0.000 2.307 111 L HA 0.739 5.070 4.340 -0.016 0.000 0.284 111 L C -0.160 176.919 176.870 0.347 0.000 1.023 111 L CA -0.457 54.562 54.840 0.298 0.000 0.810 111 L CB 1.733 43.975 42.059 0.305 0.000 1.231 111 L HN 0.623 nan 8.230 nan 0.000 0.423 112 S N 2.029 117.834 115.700 0.176 0.000 2.634 112 S HA 0.462 4.923 4.470 -0.016 0.000 0.296 112 S C -2.058 172.293 174.600 -0.416 0.000 1.104 112 S CA -1.103 56.974 58.200 -0.204 0.000 0.920 112 S CB 2.248 65.376 63.200 -0.120 0.000 1.111 112 S HN 0.348 nan 8.310 nan 0.000 0.493 113 P HA -0.093 nan 4.420 nan 0.000 0.217 113 P C 0.020 177.031 177.300 -0.482 0.000 1.151 113 P CA 1.581 64.212 63.100 -0.782 0.000 0.849 113 P CB 0.018 31.335 31.700 -0.639 0.000 0.787 114 Y N -2.223 117.986 120.300 -0.152 0.000 2.706 114 Y HA 0.475 5.015 4.550 -0.016 0.000 0.255 114 Y C 0.563 176.438 175.900 -0.041 0.000 1.163 114 Y CA -0.173 57.893 58.100 -0.057 0.000 1.174 114 Y CB 0.689 39.108 38.460 -0.069 0.000 1.200 114 Y HN -0.185 nan 8.280 nan 0.000 0.544 115 S N 0.308 116.045 115.700 0.063 0.000 2.543 115 S HA 0.638 5.098 4.470 -0.016 0.000 0.274 115 S C -1.752 172.911 174.600 0.104 0.000 1.149 115 S CA -0.527 57.676 58.200 0.004 0.000 0.866 115 S CB 0.758 63.959 63.200 0.003 0.000 1.111 115 S HN 0.241 nan 8.310 nan 0.000 0.457 116 Y N -0.157 120.171 120.300 0.046 0.000 2.597 116 Y HA 0.832 5.371 4.550 -0.019 0.000 0.340 116 Y C -0.918 175.011 175.900 0.048 0.000 1.097 116 Y CA -0.956 57.177 58.100 0.055 0.000 1.037 116 Y CB 1.170 39.673 38.460 0.073 0.000 1.305 116 Y HN 0.402 nan 8.280 nan 0.000 0.463 117 S N 1.602 117.473 115.700 0.284 0.000 2.478 117 S HA 0.681 5.142 4.470 -0.016 0.000 0.312 117 S C -0.777 173.966 174.600 0.238 0.000 1.094 117 S CA -0.670 57.639 58.200 0.181 0.000 1.081 117 S CB 1.352 64.610 63.200 0.096 0.000 1.007 117 S HN 0.845 nan 8.310 nan 0.000 0.475 118 T N 0.107 114.797 114.554 0.228 0.000 2.887 118 T HA 0.803 5.143 4.350 -0.016 0.000 0.288 118 T C -0.617 174.147 174.700 0.107 0.000 1.021 118 T CA -0.722 61.483 62.100 0.176 0.000 1.000 118 T CB 1.689 70.694 68.868 0.227 0.000 1.034 118 T HN 0.360 nan 8.240 nan 0.000 0.467 119 T N 1.565 116.157 114.554 0.062 0.000 2.952 119 T HA 0.705 5.046 4.350 -0.016 0.000 0.305 119 T C -0.660 174.041 174.700 0.001 0.000 1.064 119 T CA -0.745 61.374 62.100 0.033 0.000 1.008 119 T CB 1.537 70.415 68.868 0.017 0.000 1.078 119 T HN 1.061 nan 8.240 nan 0.000 0.459 120 A N 2.790 125.604 122.820 -0.010 0.000 2.253 120 A HA 0.678 4.988 4.320 -0.016 0.000 0.316 120 A C -0.163 177.357 177.584 -0.106 0.000 1.327 120 A CA -0.543 51.453 52.037 -0.069 0.000 0.917 120 A CB 0.201 19.177 19.000 -0.039 0.000 1.162 120 A HN 0.693 nan 8.150 nan 0.000 0.535 121 V N 3.795 123.627 119.914 -0.137 0.000 2.364 121 V HA 0.343 4.454 4.120 -0.016 0.000 0.272 121 V C -0.155 175.783 176.094 -0.260 0.000 1.036 121 V CA -0.386 61.825 62.300 -0.148 0.000 0.880 121 V CB 1.075 32.836 31.823 -0.103 0.000 0.991 121 V HN 0.561 nan 8.190 nan 0.000 0.460 122 V N 5.025 124.757 119.914 -0.303 0.000 2.378 122 V HA 0.582 4.693 4.120 -0.016 0.000 0.288 122 V C 0.298 176.230 176.094 -0.271 0.000 1.016 122 V CA -0.299 61.707 62.300 -0.491 0.000 0.840 122 V CB 1.933 33.382 31.823 -0.623 0.000 0.994 122 V HN 1.029 nan 8.190 nan 0.000 0.431 123 T N 1.613 116.040 114.554 -0.212 0.000 2.932 123 T HA 0.503 4.844 4.350 -0.016 0.000 0.289 123 T C 0.175 174.837 174.700 -0.064 0.000 1.039 123 T CA -0.335 61.701 62.100 -0.107 0.000 1.024 123 T CB 1.519 70.345 68.868 -0.070 0.000 1.090 123 T HN 1.042 nan 8.240 nan 0.000 0.496 124 N N 0.000 118.678 118.700 -0.036 0.000 1.763 124 N HA 0.000 4.731 4.740 -0.016 0.000 0.220 124 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 124 N CB 0.000 38.487 38.487 0.001 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667