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 3nfg_1_F DATA FIRST_RESID 24 DATA SEQUENCE GYQPPSDYKQ CKHLKSFPVS ELKGDNKELW LXKVPANIDI SQLKSLPLDT DATA SEQUENCE DATVSTVELG SKNFNVLQNT STQEGSDNTN LSLLIPSEKK KETLKVATSK DATA SEQUENCE DNKSVYFDRV FTISETARIP 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 24 G C 0.000 174.938 174.900 0.064 0.000 0.946 24 G CA 0.000 45.131 45.100 0.052 0.000 0.502 25 Y N 1.122 121.415 120.300 -0.010 0.000 2.597 25 Y HA 0.465 5.015 4.550 0.000 0.000 0.336 25 Y C 0.001 175.893 175.900 -0.013 0.000 1.216 25 Y CA 0.442 58.533 58.100 -0.014 0.000 1.463 25 Y CB 0.809 39.258 38.460 -0.019 0.000 1.303 25 Y HN 0.358 nan 8.280 nan 0.000 0.576 26 Q N 8.053 127.323 119.800 -0.882 0.000 2.310 26 Q HA 0.348 4.688 4.340 0.000 0.000 0.270 26 Q C -2.478 172.932 176.000 -0.983 0.000 1.025 26 Q CA -2.051 53.341 55.803 -0.686 0.000 0.772 26 Q CB 1.774 30.324 28.738 -0.313 0.000 1.253 26 Q HN 0.599 nan 8.270 nan 0.000 0.450 27 P HA 0.289 nan 4.420 nan 0.000 0.273 27 P C -2.384 174.816 177.300 -0.166 0.000 1.250 27 P CA -1.205 61.714 63.100 -0.302 0.000 0.793 27 P CB -0.384 31.320 31.700 0.005 0.000 1.011 28 P HA -0.051 nan 4.420 nan 0.000 0.267 28 P C 1.284 178.646 177.300 0.103 0.000 1.201 28 P CA 0.260 63.358 63.100 -0.003 0.000 0.775 28 P CB 0.018 31.711 31.700 -0.013 0.000 0.854 29 S N 0.558 116.300 115.700 0.069 0.000 2.423 29 S HA -0.229 4.241 4.470 0.000 0.000 0.238 29 S C 0.952 175.595 174.600 0.072 0.000 1.028 29 S CA 1.752 59.984 58.200 0.053 0.000 1.000 29 S CB -0.803 62.415 63.200 0.030 0.000 0.797 29 S HN 0.650 nan 8.310 nan 0.000 0.487 30 D N -1.073 119.402 120.400 0.125 0.000 2.501 30 D HA 0.171 4.811 4.640 0.000 0.000 0.226 30 D C -0.612 175.656 176.300 -0.053 0.000 1.198 30 D CA -0.510 53.508 54.000 0.030 0.000 0.830 30 D CB -0.583 40.205 40.800 -0.020 0.000 1.014 30 D HN 0.485 nan 8.370 nan 0.000 0.496 31 Y N 0.620 120.919 120.300 -0.002 0.000 2.377 31 Y HA 0.421 4.971 4.550 0.000 0.000 0.339 31 Y C 0.397 176.299 175.900 0.003 0.000 1.011 31 Y CA -0.945 57.159 58.100 0.007 0.000 1.093 31 Y CB 2.249 40.721 38.460 0.020 0.000 1.201 31 Y HN -0.307 nan 8.280 nan 0.000 0.455 32 K N 2.542 123.010 120.400 0.114 0.000 2.316 32 K HA 0.268 4.588 4.320 0.000 0.000 0.251 32 K C -0.858 175.786 176.600 0.073 0.000 0.934 32 K CA -0.836 55.490 56.287 0.067 0.000 0.802 32 K CB 1.519 34.029 32.500 0.017 0.000 1.171 32 K HN 0.711 nan 8.250 nan 0.000 0.426 33 Q N 2.270 122.100 119.800 0.050 0.000 2.361 33 Q HA 0.051 4.391 4.340 0.000 0.000 0.276 33 Q C -1.036 174.956 176.000 -0.014 0.000 1.022 33 Q CA -0.134 55.689 55.803 0.034 0.000 0.898 33 Q CB 0.549 29.299 28.738 0.021 0.000 1.246 33 Q HN 0.641 nan 8.270 nan 0.000 0.410 34 C N 5.399 124.694 119.300 -0.009 0.000 2.289 34 C HA 0.191 4.652 4.460 0.000 0.000 0.340 34 C C 1.018 175.956 174.990 -0.086 0.000 1.152 34 C CA -0.415 58.580 59.018 -0.038 0.000 1.650 34 C CB -0.759 26.983 27.740 0.003 0.000 2.203 34 C HN 0.849 nan 8.230 nan 0.000 0.511 35 K N 0.771 121.035 120.400 -0.227 0.000 2.358 35 K HA 0.083 4.403 4.320 0.000 0.000 0.197 35 K C 0.159 176.584 176.600 -0.292 0.000 1.025 35 K CA 0.384 56.488 56.287 -0.305 0.000 1.104 35 K CB 0.211 32.467 32.500 -0.406 0.000 0.855 35 K HN 0.700 nan 8.250 nan 0.000 0.531 36 H N 0.839 119.923 119.070 0.023 0.000 2.471 36 H HA 0.207 4.763 4.556 0.000 0.000 0.234 36 H C -0.556 174.786 175.328 0.024 0.000 1.388 36 H CA -0.519 55.542 56.048 0.021 0.000 1.198 36 H CB -0.301 29.472 29.762 0.019 0.000 1.714 36 H HN -0.048 nan 8.280 nan 0.000 0.536 37 L N 1.727 123.013 121.223 0.105 0.000 2.455 37 L HA 0.057 4.397 4.340 0.000 0.000 0.272 37 L C 0.794 177.713 176.870 0.081 0.000 1.174 37 L CA 0.098 54.983 54.840 0.075 0.000 0.869 37 L CB 0.503 42.591 42.059 0.049 0.000 1.130 37 L HN 0.028 nan 8.230 nan 0.000 0.474 38 K N 1.939 122.385 120.400 0.077 0.000 2.168 38 K HA 0.222 4.542 4.320 0.000 0.000 0.258 38 K C 0.221 176.876 176.600 0.091 0.000 1.010 38 K CA -0.335 55.998 56.287 0.075 0.000 0.929 38 K CB 1.031 33.573 32.500 0.070 0.000 0.998 38 K HN 0.685 nan 8.250 nan 0.000 0.479 39 S N 0.603 116.354 115.700 0.086 0.000 2.576 39 S HA 0.381 4.851 4.470 0.000 0.000 0.276 39 S C -0.343 174.358 174.600 0.169 0.000 1.339 39 S CA -0.641 57.621 58.200 0.104 0.000 1.039 39 S CB 0.252 63.486 63.200 0.057 0.000 0.902 39 S HN 0.476 nan 8.310 nan 0.000 0.516 40 F N 2.827 122.781 119.950 0.008 0.000 2.539 40 F HA 0.504 5.031 4.527 0.000 0.000 0.318 40 F C -2.511 173.289 175.800 -0.001 0.000 1.135 40 F CA -2.383 55.621 58.000 0.007 0.000 0.915 40 F CB 1.845 40.852 39.000 0.013 0.000 1.176 40 F HN 0.452 nan 8.300 nan 0.000 0.440 41 P HA 0.085 nan 4.420 nan 0.000 0.263 41 P C 0.914 178.006 177.300 -0.346 0.000 1.601 41 P CA 0.120 63.008 63.100 -0.353 0.000 1.161 41 P CB 0.523 32.031 31.700 -0.321 0.000 1.730 42 V N 2.596 122.456 119.914 -0.090 0.000 2.278 42 V HA -0.331 3.789 4.120 0.000 0.000 0.251 42 V C 2.642 178.721 176.094 -0.024 0.000 1.062 42 V CA 2.735 65.057 62.300 0.037 0.000 1.038 42 V CB -1.647 30.220 31.823 0.073 0.000 0.646 42 V HN 0.520 nan 8.190 nan 0.000 0.447 43 S N 0.127 115.799 115.700 -0.047 0.000 2.387 43 S HA -0.302 4.168 4.470 0.000 0.000 0.230 43 S C 1.802 176.367 174.600 -0.059 0.000 1.035 43 S CA 1.820 59.993 58.200 -0.045 0.000 1.014 43 S CB -0.676 62.498 63.200 -0.044 0.000 0.836 43 S HN 0.728 nan 8.310 nan 0.000 0.466 44 E N 1.074 121.214 120.200 -0.100 0.000 2.209 44 E HA -0.045 4.305 4.350 0.000 0.000 0.196 44 E C 1.936 178.493 176.600 -0.072 0.000 0.993 44 E CA 0.834 57.172 56.400 -0.103 0.000 0.819 44 E CB -0.402 29.203 29.700 -0.159 0.000 0.745 44 E HN 0.519 nan 8.360 nan 0.000 0.477 45 L N 0.708 121.899 121.223 -0.053 0.000 2.127 45 L HA -0.193 4.147 4.340 0.000 0.000 0.211 45 L C 1.879 178.745 176.870 -0.006 0.000 1.089 45 L CA 1.046 55.881 54.840 -0.008 0.000 0.757 45 L CB 0.031 42.105 42.059 0.026 0.000 0.899 45 L HN -0.037 nan 8.230 nan 0.000 0.434 46 K N 0.045 120.436 120.400 -0.014 0.000 2.387 46 K HA 0.199 4.519 4.320 0.000 0.000 0.198 46 K C 0.665 177.260 176.600 -0.009 0.000 1.022 46 K CA 0.078 56.359 56.287 -0.010 0.000 1.128 46 K CB 0.100 32.592 32.500 -0.013 0.000 0.853 46 K HN 0.160 nan 8.250 nan 0.000 0.523 47 G N 1.057 109.849 108.800 -0.014 0.000 2.594 47 G HA2 -0.038 3.922 3.960 0.000 0.000 0.243 47 G HA3 -0.038 3.922 3.960 0.000 0.000 0.243 47 G C 0.415 175.314 174.900 -0.002 0.000 1.229 47 G CA -0.363 44.729 45.100 -0.013 0.000 0.843 47 G HN -0.016 nan 8.290 nan 0.000 0.578 48 D N 0.153 120.552 120.400 -0.001 0.000 2.077 48 D HA -0.105 4.535 4.640 0.000 0.000 0.196 48 D C 2.003 178.311 176.300 0.013 0.000 0.986 48 D CA 0.994 54.998 54.000 0.007 0.000 0.829 48 D CB 0.118 40.920 40.800 0.005 0.000 0.983 48 D HN 0.379 nan 8.370 nan 0.000 0.453 49 N N 0.802 119.505 118.700 0.006 0.000 2.398 49 N HA -0.028 4.712 4.740 0.000 0.000 0.188 49 N C -0.019 175.495 175.510 0.006 0.000 1.122 49 N CA 0.324 53.380 53.050 0.010 0.000 0.866 49 N CB 0.648 39.135 38.487 0.001 0.000 0.970 49 N HN 0.126 nan 8.380 nan 0.000 0.462 50 K N 1.393 121.793 120.400 0.001 0.000 2.143 50 K HA 0.302 4.622 4.320 0.000 0.000 0.272 50 K C 0.057 176.677 176.600 0.033 0.000 1.001 50 K CA -0.029 56.251 56.287 -0.011 0.000 0.915 50 K CB 1.642 34.121 32.500 -0.035 0.000 1.047 50 K HN 0.093 nan 8.250 nan 0.000 0.458 51 E N 1.596 121.813 120.200 0.030 0.000 2.248 51 E HA 0.263 4.614 4.350 0.000 0.000 0.267 51 E C -1.148 175.540 176.600 0.148 0.000 0.877 51 E CA -1.065 55.426 56.400 0.151 0.000 0.759 51 E CB 2.072 31.967 29.700 0.323 0.000 1.182 51 E HN 0.139 nan 8.360 nan 0.000 0.418 52 L N 3.712 125.121 121.223 0.309 0.000 2.265 52 L HA 0.442 4.782 4.340 0.000 0.000 0.289 52 L C -1.629 175.685 176.870 0.740 0.000 1.033 52 L CA -0.214 54.857 54.840 0.385 0.000 0.814 52 L CB 0.185 42.381 42.059 0.229 0.000 1.203 52 L HN 0.439 nan 8.230 nan 0.000 0.423 53 W N 5.340 126.867 121.300 0.379 0.000 2.647 53 W HA 0.665 5.325 4.660 0.000 0.000 0.353 53 W C -0.521 176.120 176.519 0.204 0.000 1.080 53 W CA -0.815 56.725 57.345 0.325 0.000 1.208 53 W CB 1.465 31.081 29.460 0.260 0.000 1.396 53 W HN 0.371 nan 8.180 nan 0.000 0.573 57 V N 4.033 123.927 119.914 -0.035 0.000 2.914 57 V HA 0.537 4.657 4.120 0.000 0.000 0.314 57 V C -2.195 173.863 176.094 -0.059 0.000 1.084 57 V CA -1.877 60.380 62.300 -0.072 0.000 0.963 57 V CB 2.070 33.836 31.823 -0.095 0.000 1.025 57 V HN 0.731 nan 8.190 nan 0.000 0.432 58 P HA 0.163 nan 4.420 nan 0.000 0.266 58 P C 0.480 177.768 177.300 -0.020 0.000 1.195 58 P CA 0.041 63.134 63.100 -0.012 0.000 0.768 58 P CB 0.684 32.413 31.700 0.049 0.000 0.838 59 A N 3.567 126.390 122.820 0.004 0.000 2.019 59 A HA -0.208 4.112 4.320 0.000 0.000 0.219 59 A C 1.719 179.308 177.584 0.009 0.000 1.164 59 A CA 1.697 53.736 52.037 0.004 0.000 0.644 59 A CB -1.116 17.891 19.000 0.012 0.000 0.805 59 A HN 0.713 nan 8.150 nan 0.000 0.449 60 N N 0.189 118.905 118.700 0.027 0.000 2.512 60 N HA -0.006 4.734 4.740 0.000 0.000 0.183 60 N C 0.274 175.804 175.510 0.034 0.000 1.073 60 N CA 0.394 53.468 53.050 0.041 0.000 0.911 60 N CB -0.659 37.870 38.487 0.070 0.000 0.964 60 N HN 0.503 nan 8.380 nan 0.000 0.447 61 I N 1.027 121.594 120.570 -0.006 0.000 2.396 61 I HA 0.017 4.187 4.170 0.000 0.000 0.289 61 I C -0.129 175.971 176.117 -0.029 0.000 1.056 61 I CA -0.526 60.750 61.300 -0.040 0.000 1.365 61 I CB 0.595 38.494 38.000 -0.169 0.000 1.407 61 I HN -0.065 nan 8.210 nan 0.000 0.509 62 D N 7.551 127.945 120.400 -0.010 0.000 2.441 62 D HA 0.155 4.795 4.640 0.000 0.000 0.221 62 D C 1.157 177.448 176.300 -0.015 0.000 1.156 62 D CA -0.291 53.704 54.000 -0.007 0.000 0.896 62 D CB 0.726 41.528 40.800 0.005 0.000 1.028 62 D HN 0.282 nan 8.370 nan 0.000 0.509 63 I N 2.258 122.815 120.570 -0.022 0.000 2.264 63 I HA -0.261 3.909 4.170 0.000 0.000 0.248 63 I C 2.263 178.373 176.117 -0.012 0.000 1.111 63 I CA 0.949 62.235 61.300 -0.024 0.000 1.382 63 I CB -1.376 36.611 38.000 -0.022 0.000 1.060 63 I HN 0.416 nan 8.210 nan 0.000 0.418 64 S N 0.561 116.258 115.700 -0.006 0.000 2.419 64 S HA -0.191 4.279 4.470 0.000 0.000 0.235 64 S C 1.699 176.297 174.600 -0.002 0.000 1.019 64 S CA 0.816 59.015 58.200 -0.002 0.000 0.982 64 S CB -0.317 62.884 63.200 0.002 0.000 0.789 64 S HN 0.446 nan 8.310 nan 0.000 0.490 65 Q N 0.638 120.437 119.800 -0.002 0.000 2.432 65 Q HA 0.358 4.698 4.340 0.000 0.000 0.205 65 Q C 0.398 176.397 176.000 -0.000 0.000 0.945 65 Q CA 0.177 55.981 55.803 0.001 0.000 0.924 65 Q CB -0.269 28.473 28.738 0.006 0.000 1.016 65 Q HN 0.590 nan 8.270 nan 0.000 0.503 66 L N 1.209 122.429 121.223 -0.006 0.000 2.371 66 L HA 0.125 4.465 4.340 0.000 0.000 0.272 66 L C 1.317 178.181 176.870 -0.009 0.000 1.124 66 L CA -0.185 54.650 54.840 -0.008 0.000 0.816 66 L CB 0.635 42.683 42.059 -0.018 0.000 1.129 66 L HN -0.207 nan 8.230 nan 0.000 0.448 67 K N 0.769 121.164 120.400 -0.008 0.000 2.370 67 K HA 0.177 4.497 4.320 0.000 0.000 0.194 67 K C 0.280 176.872 176.600 -0.014 0.000 1.070 67 K CA 0.296 56.577 56.287 -0.010 0.000 0.998 67 K CB 0.796 33.292 32.500 -0.006 0.000 0.911 67 K HN 0.700 nan 8.250 nan 0.000 0.533 68 S N -0.239 115.453 115.700 -0.012 0.000 2.579 68 S HA 0.582 5.052 4.470 0.000 0.000 0.272 68 S C -0.886 173.704 174.600 -0.016 0.000 1.141 68 S CA -0.943 57.248 58.200 -0.015 0.000 0.843 68 S CB 1.541 64.736 63.200 -0.009 0.000 1.122 68 S HN 0.021 nan 8.310 nan 0.000 0.468 69 L N 2.118 123.329 121.223 -0.020 0.000 2.337 69 L HA 0.444 4.784 4.340 0.000 0.000 0.269 69 L C -2.252 174.607 176.870 -0.017 0.000 1.018 69 L CA -1.820 53.005 54.840 -0.025 0.000 0.876 69 L CB 1.568 43.610 42.059 -0.030 0.000 1.236 69 L HN 0.596 nan 8.230 nan 0.000 0.436 70 P HA 0.167 nan 4.420 nan 0.000 0.237 70 P C -0.162 177.134 177.300 -0.007 0.000 1.723 70 P CA -0.106 62.994 63.100 0.001 0.000 0.882 70 P CB -0.197 31.510 31.700 0.012 0.000 1.810 71 L N 0.471 121.672 121.223 -0.037 0.000 2.416 71 L HA 0.156 4.497 4.340 0.000 0.000 0.272 71 L C 0.838 177.701 176.870 -0.011 0.000 1.161 71 L CA -0.136 54.653 54.840 -0.085 0.000 0.845 71 L CB 0.261 42.150 42.059 -0.284 0.000 1.119 71 L HN 0.015 nan 8.230 nan 0.000 0.464 72 D N 1.267 121.679 120.400 0.021 0.000 2.396 72 D HA 0.036 4.676 4.640 0.000 0.000 0.225 72 D C 0.888 177.262 176.300 0.124 0.000 1.121 72 D CA -0.145 53.895 54.000 0.067 0.000 0.853 72 D CB 1.541 42.377 40.800 0.060 0.000 1.043 72 D HN 0.510 nan 8.370 nan 0.000 0.500 73 T N 2.211 116.855 114.554 0.150 0.000 2.962 73 T HA -0.104 4.246 4.350 0.000 0.000 0.270 73 T C 0.859 175.644 174.700 0.140 0.000 1.088 73 T CA 1.142 63.373 62.100 0.219 0.000 1.127 73 T CB 0.087 69.113 68.868 0.263 0.000 0.883 73 T HN 0.349 nan 8.240 nan 0.000 0.493 74 D N 1.085 121.544 120.400 0.097 0.000 2.240 74 D HA 0.230 4.870 4.640 0.000 0.000 0.206 74 D C 1.011 177.335 176.300 0.040 0.000 0.963 74 D CA 0.341 54.376 54.000 0.058 0.000 0.863 74 D CB -0.283 40.548 40.800 0.050 0.000 0.973 74 D HN 0.494 nan 8.370 nan 0.000 0.501 75 A N 0.500 123.351 122.820 0.053 0.000 2.407 75 A HA 0.296 4.616 4.320 0.000 0.000 0.248 75 A C 1.298 178.897 177.584 0.025 0.000 1.082 75 A CA -0.043 52.017 52.037 0.039 0.000 0.785 75 A CB 0.625 19.654 19.000 0.048 0.000 1.020 75 A HN 0.014 nan 8.150 nan 0.000 0.489 76 T N 0.696 115.251 114.554 0.001 0.000 2.894 76 T HA 0.111 4.461 4.350 0.000 0.000 0.258 76 T C 0.423 175.120 174.700 -0.004 0.000 1.043 76 T CA 1.074 63.158 62.100 -0.026 0.000 1.141 76 T CB 0.014 68.862 68.868 -0.034 0.000 0.873 76 T HN 0.357 nan 8.240 nan 0.000 0.449 77 V N 2.246 122.168 119.914 0.013 0.000 2.487 77 V HA 0.701 4.821 4.120 0.000 0.000 0.298 77 V C -0.426 175.691 176.094 0.037 0.000 1.028 77 V CA -0.630 61.685 62.300 0.025 0.000 0.860 77 V CB 1.726 33.557 31.823 0.013 0.000 0.991 77 V HN 0.530 nan 8.190 nan 0.000 0.427 78 S N 2.815 118.545 115.700 0.051 0.000 2.688 78 S HA 0.827 5.297 4.470 0.000 0.000 0.275 78 S C -0.471 174.162 174.600 0.056 0.000 1.175 78 S CA -0.213 58.018 58.200 0.051 0.000 0.818 78 S CB 2.277 65.512 63.200 0.058 0.000 1.157 78 S HN 0.954 nan 8.310 nan 0.000 0.482 79 T N -1.692 112.893 114.554 0.052 0.000 2.942 79 T HA 0.827 5.177 4.350 0.000 0.000 0.289 79 T C -0.986 173.754 174.700 0.068 0.000 1.044 79 T CA -0.810 61.328 62.100 0.064 0.000 1.023 79 T CB 1.334 70.230 68.868 0.047 0.000 1.123 79 T HN 1.039 nan 8.240 nan 0.000 0.512 80 V N 1.234 121.208 119.914 0.099 0.000 2.655 80 V HA 0.369 4.489 4.120 0.000 0.000 0.301 80 V C -0.331 175.850 176.094 0.145 0.000 1.082 80 V CA -0.676 61.680 62.300 0.092 0.000 0.899 80 V CB 1.770 33.625 31.823 0.053 0.000 1.014 80 V HN 1.083 nan 8.190 nan 0.000 0.429 81 E N 4.874 125.135 120.200 0.101 0.000 2.122 81 E HA 0.238 4.588 4.350 0.000 0.000 0.288 81 E C -0.591 176.076 176.600 0.111 0.000 1.260 81 E CA -0.542 55.923 56.400 0.108 0.000 1.344 81 E CB 0.400 30.135 29.700 0.059 0.000 1.337 81 E HN 0.624 nan 8.360 nan 0.000 0.484 82 L N -0.381 120.938 121.223 0.160 0.000 2.305 82 L HA 0.663 5.003 4.340 0.000 0.000 0.281 82 L C 0.767 177.720 176.870 0.138 0.000 1.085 82 L CA 0.222 55.119 54.840 0.096 0.000 0.813 82 L CB 1.220 43.283 42.059 0.008 0.000 1.157 82 L HN 0.365 nan 8.230 nan 0.000 0.436 83 G N 2.344 111.193 108.800 0.081 0.000 2.527 83 G HA2 -0.364 3.596 3.960 0.000 0.000 0.268 83 G HA3 -0.364 3.596 3.960 0.000 0.000 0.268 83 G C 0.639 175.587 174.900 0.080 0.000 1.175 83 G CA 0.472 45.620 45.100 0.081 0.000 0.962 83 G HN 1.079 nan 8.290 nan 0.000 0.560 84 S N -0.006 115.742 115.700 0.081 0.000 2.421 84 S HA 0.158 4.628 4.470 0.000 0.000 0.224 84 S C 1.307 175.933 174.600 0.042 0.000 1.035 84 S CA 1.641 59.872 58.200 0.051 0.000 0.953 84 S CB -0.285 62.936 63.200 0.036 0.000 0.810 84 S HN 0.578 nan 8.310 nan 0.000 0.497 85 K N 1.740 122.178 120.400 0.063 0.000 2.138 85 K HA 0.244 4.564 4.320 0.000 0.000 0.251 85 K C -0.663 175.912 176.600 -0.041 0.000 1.015 85 K CA -0.325 55.932 56.287 -0.050 0.000 0.917 85 K CB 0.299 32.690 32.500 -0.181 0.000 1.021 85 K HN 0.154 nan 8.250 nan 0.000 0.485 86 N N 0.603 119.154 118.700 -0.248 0.000 2.314 86 N HA 0.386 5.126 4.740 0.000 0.000 0.294 86 N C -1.708 173.592 175.510 -0.350 0.000 1.029 86 N CA -0.392 52.580 53.050 -0.130 0.000 0.845 86 N CB 0.613 39.059 38.487 -0.069 0.000 1.321 86 N HN 0.294 nan 8.380 nan 0.000 0.481 87 F N 0.638 120.590 119.950 0.003 0.000 2.598 87 F HA 0.503 5.030 4.527 0.000 0.000 0.327 87 F C 0.651 176.456 175.800 0.007 0.000 1.057 87 F CA -0.996 57.007 58.000 0.005 0.000 0.957 87 F CB 1.386 40.389 39.000 0.005 0.000 1.278 87 F HN 0.281 nan 8.300 nan 0.000 0.484 88 N N 0.318 119.137 118.700 0.198 0.000 2.508 88 N HA 0.593 5.333 4.740 0.000 0.000 0.285 88 N C -1.357 174.227 175.510 0.123 0.000 1.144 88 N CA -0.238 52.883 53.050 0.119 0.000 0.978 88 N CB 2.020 40.553 38.487 0.076 0.000 1.180 88 N HN 0.222 nan 8.380 nan 0.000 0.484 89 V N 2.149 122.120 119.914 0.094 0.000 2.577 89 V HA 0.382 4.502 4.120 0.000 0.000 0.303 89 V C -0.846 175.304 176.094 0.094 0.000 1.042 89 V CA -0.778 61.583 62.300 0.102 0.000 0.872 89 V CB 2.003 33.886 31.823 0.100 0.000 0.998 89 V HN 0.426 nan 8.190 nan 0.000 0.423 90 L N 4.457 125.732 121.223 0.087 0.000 2.343 90 L HA 0.549 4.889 4.340 0.000 0.000 0.278 90 L C -0.086 176.770 176.870 -0.023 0.000 0.996 90 L CA 0.007 54.864 54.840 0.029 0.000 0.831 90 L CB 1.777 43.836 42.059 -0.000 0.000 1.232 90 L HN 0.792 nan 8.230 nan 0.000 0.413 91 Q N 3.873 123.609 119.800 -0.108 0.000 2.452 91 Q HA 0.156 4.497 4.340 0.000 0.000 0.230 91 Q C 0.304 176.112 176.000 -0.321 0.000 1.180 91 Q CA -0.005 55.547 55.803 -0.418 0.000 0.914 91 Q CB 0.294 28.751 28.738 -0.468 0.000 1.408 91 Q HN 0.777 nan 8.270 nan 0.000 0.520 92 N N 1.229 119.754 118.700 -0.292 0.000 2.094 92 N HA -0.169 4.571 4.740 0.000 0.000 0.191 92 N C 1.190 176.586 175.510 -0.190 0.000 1.023 92 N CA 2.086 55.020 53.050 -0.194 0.000 0.857 92 N CB 0.002 38.388 38.487 -0.167 0.000 1.013 92 N HN 0.636 nan 8.380 nan 0.000 0.426 93 T N -2.240 112.161 114.554 -0.256 0.000 3.113 93 T HA 0.085 4.435 4.350 0.000 0.000 0.263 93 T C 1.726 176.326 174.700 -0.167 0.000 1.143 93 T CA 0.564 62.544 62.100 -0.199 0.000 1.090 93 T CB 0.020 68.758 68.868 -0.217 0.000 0.922 93 T HN -0.018 nan 8.240 nan 0.000 0.521 94 S N 1.287 116.879 115.700 -0.180 0.000 2.535 94 S HA 0.143 4.613 4.470 0.000 0.000 0.214 94 S C 1.061 175.607 174.600 -0.091 0.000 0.980 94 S CA 0.016 58.139 58.200 -0.127 0.000 0.907 94 S CB 0.179 63.300 63.200 -0.133 0.000 0.790 94 S HN 0.863 nan 8.310 nan 0.000 0.510 95 T N -0.432 114.066 114.554 -0.093 0.000 2.875 95 T HA 0.333 4.683 4.350 0.000 0.000 0.284 95 T C 0.845 175.509 174.700 -0.061 0.000 0.995 95 T CA -0.656 61.403 62.100 -0.068 0.000 1.060 95 T CB 1.498 70.327 68.868 -0.065 0.000 0.967 95 T HN -0.089 nan 8.240 nan 0.000 0.476 96 Q N 1.385 121.157 119.800 -0.047 0.000 2.077 96 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 96 Q C 1.676 177.650 176.000 -0.044 0.000 0.989 96 Q CA 2.364 58.142 55.803 -0.042 0.000 0.853 96 Q CB -0.246 28.472 28.738 -0.033 0.000 0.907 96 Q HN 0.940 nan 8.270 nan 0.000 0.418 97 E N -1.318 118.857 120.200 -0.042 0.000 2.265 97 E HA -0.084 4.266 4.350 0.000 0.000 0.196 97 E C 1.270 177.842 176.600 -0.048 0.000 0.996 97 E CA 1.070 57.446 56.400 -0.040 0.000 0.832 97 E CB -0.130 29.550 29.700 -0.034 0.000 0.756 97 E HN 0.423 nan 8.360 nan 0.000 0.491 98 G N 0.403 109.168 108.800 -0.059 0.000 3.774 98 G HA2 0.027 3.987 3.960 0.000 0.000 0.287 98 G HA3 0.027 3.987 3.960 0.000 0.000 0.287 98 G C 1.048 175.901 174.900 -0.077 0.000 1.030 98 G CA 0.190 45.248 45.100 -0.070 0.000 0.824 98 G HN 0.247 nan 8.290 nan 0.000 0.518 99 S N -0.797 114.861 115.700 -0.070 0.000 2.395 99 S HA 0.003 4.473 4.470 0.000 0.000 0.225 99 S C 0.639 175.195 174.600 -0.074 0.000 1.027 99 S CA 0.339 58.497 58.200 -0.071 0.000 0.965 99 S CB 0.237 63.400 63.200 -0.062 0.000 0.812 99 S HN 0.153 nan 8.310 nan 0.000 0.482 100 D N 1.793 122.146 120.400 -0.078 0.000 2.359 100 D HA 0.321 4.961 4.640 0.000 0.000 0.230 100 D C -0.777 175.470 176.300 -0.088 0.000 1.118 100 D CA -0.249 53.689 54.000 -0.104 0.000 0.844 100 D CB 0.451 41.193 40.800 -0.096 0.000 1.059 100 D HN 0.160 nan 8.370 nan 0.000 0.493 101 N N 2.130 120.767 118.700 -0.104 0.000 2.365 101 N HA -0.023 4.717 4.740 0.000 0.000 0.257 101 N C 0.992 176.475 175.510 -0.045 0.000 1.287 101 N CA 0.070 53.107 53.050 -0.022 0.000 0.882 101 N CB 1.012 39.552 38.487 0.088 0.000 1.250 101 N HN 0.435 nan 8.380 nan 0.000 0.507 102 T N -1.668 112.750 114.554 -0.226 0.000 3.155 102 T HA -0.082 4.268 4.350 0.000 0.000 0.264 102 T C 1.346 176.057 174.700 0.020 0.000 1.160 102 T CA 0.586 62.509 62.100 -0.294 0.000 1.075 102 T CB -0.185 68.418 68.868 -0.443 0.000 0.921 102 T HN 0.210 nan 8.240 nan 0.000 0.533 103 N N 1.253 119.970 118.700 0.028 0.000 2.422 103 N HA 0.036 4.776 4.740 0.000 0.000 0.181 103 N C 0.339 175.905 175.510 0.094 0.000 1.080 103 N CA 0.018 53.099 53.050 0.053 0.000 0.893 103 N CB -0.114 38.388 38.487 0.025 0.000 0.973 103 N HN 0.424 nan 8.380 nan 0.000 0.456 104 L N 2.191 123.504 121.223 0.149 0.000 2.265 104 L HA 0.307 4.647 4.340 0.000 0.000 0.289 104 L C -0.259 176.728 176.870 0.195 0.000 1.033 104 L CA -0.629 54.329 54.840 0.196 0.000 0.814 104 L CB 1.327 43.569 42.059 0.305 0.000 1.203 104 L HN 0.044 nan 8.230 nan 0.000 0.423 105 S N 3.577 119.345 115.700 0.114 0.000 2.449 105 S HA 0.546 5.016 4.470 0.000 0.000 0.310 105 S C -0.622 173.983 174.600 0.009 0.000 1.096 105 S CA -0.822 57.398 58.200 0.035 0.000 1.095 105 S CB 2.193 65.400 63.200 0.011 0.000 1.007 105 S HN 0.422 nan 8.310 nan 0.000 0.474 106 L N 4.269 125.446 121.223 -0.077 0.000 2.278 106 L HA 0.471 4.811 4.340 0.000 0.000 0.287 106 L C -0.975 175.831 176.870 -0.107 0.000 1.072 106 L CA -0.358 54.422 54.840 -0.101 0.000 0.819 106 L CB 0.051 41.979 42.059 -0.218 0.000 1.176 106 L HN 0.703 nan 8.230 nan 0.000 0.435 107 L N 7.040 128.209 121.223 -0.089 0.000 2.282 107 L HA 0.539 4.880 4.340 0.000 0.000 0.288 107 L C -0.165 176.639 176.870 -0.110 0.000 1.033 107 L CA -0.668 54.123 54.840 -0.081 0.000 0.807 107 L CB 1.121 43.148 42.059 -0.054 0.000 1.209 107 L HN 0.600 nan 8.230 nan 0.000 0.423 108 I N 0.958 121.477 120.570 -0.085 0.000 2.603 108 I HA 0.623 4.793 4.170 0.000 0.000 0.300 108 I C -2.516 173.594 176.117 -0.012 0.000 1.017 108 I CA -2.639 58.621 61.300 -0.068 0.000 1.098 108 I CB 1.874 39.868 38.000 -0.009 0.000 1.279 108 I HN 0.287 nan 8.210 nan 0.000 0.437 109 P HA 0.115 nan 4.420 nan 0.000 0.276 109 P C -0.238 177.085 177.300 0.038 0.000 1.235 109 P CA -0.089 63.026 63.100 0.026 0.000 0.772 109 P CB 1.051 32.775 31.700 0.040 0.000 0.871 110 S N 1.015 116.729 115.700 0.024 0.000 2.579 110 S HA 0.247 4.717 4.470 0.000 0.000 0.275 110 S C 1.684 176.301 174.600 0.028 0.000 1.345 110 S CA 0.234 58.448 58.200 0.023 0.000 1.031 110 S CB 0.075 63.282 63.200 0.013 0.000 0.892 110 S HN 0.539 nan 8.310 nan 0.000 0.529 111 E N 2.709 122.924 120.200 0.025 0.000 2.026 111 E HA -0.245 4.105 4.350 0.000 0.000 0.206 111 E C 1.806 178.419 176.600 0.021 0.000 1.028 111 E CA 2.314 58.727 56.400 0.022 0.000 0.845 111 E CB -1.195 28.515 29.700 0.015 0.000 0.772 111 E HN 0.875 nan 8.360 nan 0.000 0.462 112 K N 0.090 120.500 120.400 0.017 0.000 1.980 112 K HA -0.003 4.317 4.320 0.000 0.000 0.208 112 K C 1.042 177.654 176.600 0.021 0.000 1.043 112 K CA 1.134 57.431 56.287 0.017 0.000 0.938 112 K CB -0.057 32.450 32.500 0.012 0.000 0.724 112 K HN 0.165 nan 8.250 nan 0.000 0.438 113 K N 2.319 122.730 120.400 0.018 0.000 2.171 113 K HA 0.088 4.408 4.320 0.000 0.000 0.274 113 K C -0.091 176.524 176.600 0.025 0.000 1.110 113 K CA 0.008 56.307 56.287 0.020 0.000 0.952 113 K CB 0.682 33.189 32.500 0.013 0.000 1.309 113 K HN -0.102 nan 8.250 nan 0.000 0.414 114 K N 3.004 123.425 120.400 0.035 0.000 2.911 114 K HA -0.043 4.277 4.320 0.000 0.000 0.239 114 K C 0.399 177.023 176.600 0.041 0.000 1.090 114 K CA 0.370 56.685 56.287 0.045 0.000 1.225 114 K CB 0.001 32.538 32.500 0.062 0.000 1.087 114 K HN 0.726 nan 8.250 nan 0.000 0.464 115 E N -1.775 118.437 120.200 0.021 0.000 2.653 115 E HA -0.020 4.330 4.350 0.000 0.000 0.218 115 E C 0.013 176.613 176.600 0.000 0.000 0.911 115 E CA -0.220 56.181 56.400 0.002 0.000 1.355 115 E CB 0.320 30.015 29.700 -0.009 0.000 1.314 115 E HN 0.019 nan 8.360 nan 0.000 0.686 116 T N -0.200 114.357 114.554 0.003 0.000 2.885 116 T HA 0.710 5.060 4.350 0.000 0.000 0.285 116 T C -0.410 174.287 174.700 -0.005 0.000 1.019 116 T CA -0.794 61.303 62.100 -0.004 0.000 1.010 116 T CB 1.824 70.689 68.868 -0.005 0.000 1.022 116 T HN 0.079 nan 8.240 nan 0.000 0.466 117 L N 1.655 122.868 121.223 -0.015 0.000 2.333 117 L HA 0.727 5.067 4.340 0.000 0.000 0.269 117 L C 0.207 177.061 176.870 -0.025 0.000 1.010 117 L CA -0.873 53.955 54.840 -0.019 0.000 0.818 117 L CB 2.034 44.077 42.059 -0.028 0.000 1.306 117 L HN 0.663 nan 8.230 nan 0.000 0.430 118 K N 0.400 120.785 120.400 -0.025 0.000 2.443 118 K HA 0.606 4.926 4.320 0.000 0.000 0.251 118 K C -1.406 175.171 176.600 -0.038 0.000 0.972 118 K CA -0.997 55.273 56.287 -0.029 0.000 0.833 118 K CB 2.689 35.177 32.500 -0.021 0.000 1.317 118 K HN 0.171 nan 8.250 nan 0.000 0.441 119 V N 2.060 121.947 119.914 -0.044 0.000 2.572 119 V HA 0.095 4.215 4.120 0.000 0.000 0.291 119 V C 0.301 176.356 176.094 -0.065 0.000 1.039 119 V CA -0.403 61.862 62.300 -0.059 0.000 1.055 119 V CB 0.863 32.650 31.823 -0.060 0.000 0.969 119 V HN 0.868 nan 8.190 nan 0.000 0.482 120 A N 4.959 127.729 122.820 -0.083 0.000 2.492 120 A HA 0.534 4.854 4.320 0.000 0.000 0.254 120 A C 0.652 178.172 177.584 -0.107 0.000 1.091 120 A CA 0.164 52.155 52.037 -0.077 0.000 0.768 120 A CB -0.202 18.749 19.000 -0.083 0.000 1.028 120 A HN 1.027 nan 8.150 nan 0.000 0.498 121 T N 0.205 114.711 114.554 -0.080 0.000 2.916 121 T HA 0.731 5.081 4.350 0.000 0.000 0.292 121 T C 0.111 174.768 174.700 -0.072 0.000 1.055 121 T CA -0.124 61.921 62.100 -0.091 0.000 1.009 121 T CB 1.409 70.234 68.868 -0.072 0.000 1.118 121 T HN 1.099 nan 8.240 nan 0.000 0.497 122 S N 0.485 116.138 115.700 -0.078 0.000 2.693 122 S HA 0.413 4.883 4.470 0.000 0.000 0.276 122 S C 0.889 175.466 174.600 -0.038 0.000 1.192 122 S CA -1.075 57.092 58.200 -0.056 0.000 0.994 122 S CB 1.010 64.173 63.200 -0.062 0.000 1.012 122 S HN 0.759 nan 8.310 nan 0.000 0.550 123 K N 0.341 120.725 120.400 -0.027 0.000 2.520 123 K HA -0.087 4.233 4.320 0.000 0.000 0.197 123 K C -0.179 176.410 176.600 -0.018 0.000 1.043 123 K CA 1.329 57.604 56.287 -0.019 0.000 0.944 123 K CB -0.349 32.142 32.500 -0.014 0.000 0.770 123 K HN 0.749 nan 8.250 nan 0.000 0.480 124 D N -0.984 119.404 120.400 -0.021 0.000 2.788 124 D HA 0.050 4.690 4.640 0.000 0.000 0.289 124 D C -0.526 175.761 176.300 -0.021 0.000 1.340 124 D CA -0.505 53.485 54.000 -0.017 0.000 0.831 124 D CB -0.253 40.540 40.800 -0.010 0.000 1.103 124 D HN -0.112 nan 8.370 nan 0.000 0.476 125 N N 0.649 119.333 118.700 -0.028 0.000 2.678 125 N HA -0.212 4.528 4.740 0.000 0.000 0.249 125 N C -0.628 174.857 175.510 -0.043 0.000 1.119 125 N CA 0.850 53.880 53.050 -0.032 0.000 0.718 125 N CB -0.838 37.636 38.487 -0.022 0.000 1.060 125 N HN 0.563 nan 8.380 nan 0.000 0.552 126 K N 0.415 120.779 120.400 -0.059 0.000 2.123 126 K HA 0.398 4.718 4.320 0.000 0.000 0.259 126 K C 0.214 176.711 176.600 -0.170 0.000 0.960 126 K CA -0.520 55.716 56.287 -0.085 0.000 0.872 126 K CB 1.088 33.550 32.500 -0.064 0.000 1.079 126 K HN -0.036 nan 8.250 nan 0.000 0.440 127 S N 1.191 116.735 115.700 -0.260 0.000 2.531 127 S HA 0.082 4.552 4.470 0.000 0.000 0.279 127 S C 0.193 174.333 174.600 -0.767 0.000 1.305 127 S CA -0.899 57.037 58.200 -0.439 0.000 1.058 127 S CB 0.631 63.586 63.200 -0.408 0.000 0.899 127 S HN 0.268 nan 8.310 nan 0.000 0.493 128 V N 4.291 123.874 119.914 -0.551 0.000 2.488 128 V HA 0.222 4.342 4.120 0.000 0.000 0.277 128 V C -0.707 175.041 176.094 -0.577 0.000 1.046 128 V CA -0.135 61.882 62.300 -0.471 0.000 0.986 128 V CB -0.597 31.068 31.823 -0.263 0.000 0.989 128 V HN 0.707 nan 8.190 nan 0.000 0.475 129 Y N 3.292 123.497 120.300 -0.158 0.000 2.549 129 Y HA 0.605 5.155 4.550 0.000 0.000 0.339 129 Y C -0.020 175.765 175.900 -0.192 0.000 1.053 129 Y CA -1.790 56.205 58.100 -0.175 0.000 1.105 129 Y CB 0.939 39.375 38.460 -0.041 0.000 1.258 129 Y HN 0.471 nan 8.280 nan 0.000 0.478 130 F N 2.137 122.224 119.950 0.228 0.000 2.543 130 F HA 0.050 4.577 4.527 0.000 0.000 0.375 130 F C 1.339 177.219 175.800 0.134 0.000 1.075 130 F CA 0.157 58.256 58.000 0.166 0.000 1.225 130 F CB 0.417 39.488 39.000 0.119 0.000 1.099 130 F HN 0.577 nan 8.300 nan 0.000 0.561 131 D N 2.338 122.937 120.400 0.331 0.000 2.123 131 D HA -0.035 4.605 4.640 0.000 0.000 0.200 131 D C 0.686 177.048 176.300 0.103 0.000 0.976 131 D CA 1.335 55.469 54.000 0.224 0.000 0.831 131 D CB 0.234 41.203 40.800 0.281 0.000 0.974 131 D HN 0.459 nan 8.370 nan 0.000 0.469 132 R N -0.156 120.370 120.500 0.043 0.000 2.686 132 R HA 0.582 4.922 4.340 0.000 0.000 0.283 132 R C -1.186 174.906 176.300 -0.347 0.000 0.978 132 R CA -0.623 55.260 56.100 -0.362 0.000 0.897 132 R CB 3.121 32.902 30.300 -0.865 0.000 1.192 132 R HN -0.223 nan 8.270 nan 0.000 0.457 133 V N 3.470 123.088 119.914 -0.494 0.000 2.531 133 V HA 0.518 4.639 4.120 0.000 0.000 0.301 133 V C -1.107 174.674 176.094 -0.522 0.000 1.034 133 V CA -0.683 61.401 62.300 -0.360 0.000 0.865 133 V CB 1.514 33.193 31.823 -0.241 0.000 0.995 133 V HN 0.546 nan 8.190 nan 0.000 0.424 134 F N 1.545 121.364 119.950 -0.219 0.000 2.520 134 F HA 0.647 5.174 4.527 0.000 0.000 0.322 134 F C 0.516 176.247 175.800 -0.114 0.000 1.103 134 F CA -0.504 57.390 58.000 -0.177 0.000 0.926 134 F CB 2.460 41.344 39.000 -0.195 0.000 1.154 134 F HN 0.321 nan 8.300 nan 0.000 0.453 135 T N 4.609 119.219 114.554 0.094 0.000 2.786 135 T HA 0.567 4.917 4.350 0.000 0.000 0.283 135 T C -0.273 174.464 174.700 0.062 0.000 0.992 135 T CA -0.407 61.721 62.100 0.046 0.000 0.954 135 T CB 0.701 69.575 68.868 0.010 0.000 0.934 135 T HN 0.298 nan 8.240 nan 0.000 0.440 136 I N 3.801 124.390 120.570 0.031 0.000 2.312 136 I HA 0.407 4.577 4.170 0.000 0.000 0.290 136 I C 0.554 176.701 176.117 0.050 0.000 1.008 136 I CA -0.436 60.874 61.300 0.016 0.000 1.226 136 I CB 1.074 39.016 38.000 -0.097 0.000 1.371 136 I HN 0.653 nan 8.210 nan 0.000 0.468 137 S N 4.810 120.592 115.700 0.138 0.000 2.599 137 S HA 0.515 4.985 4.470 0.000 0.000 0.294 137 S C -0.540 174.237 174.600 0.296 0.000 1.094 137 S CA -1.038 57.266 58.200 0.174 0.000 0.931 137 S CB 1.968 65.228 63.200 0.098 0.000 1.093 137 S HN 0.500 nan 8.310 nan 0.000 0.488 138 E N 1.749 122.092 120.200 0.239 0.000 2.383 138 E HA 0.231 4.581 4.350 0.000 0.000 0.264 138 E C 0.259 176.866 176.600 0.010 0.000 1.050 138 E CA -0.099 56.367 56.400 0.110 0.000 0.896 138 E CB 0.593 30.331 29.700 0.063 0.000 0.982 138 E HN 0.806 nan 8.360 nan 0.000 0.424 139 T N -1.430 113.070 114.554 -0.089 0.000 2.899 139 T HA 0.367 4.717 4.350 0.000 0.000 0.295 139 T C 0.365 175.037 174.700 -0.046 0.000 1.033 139 T CA -0.912 61.150 62.100 -0.064 0.000 1.084 139 T CB 1.093 69.901 68.868 -0.100 0.000 0.979 139 T HN 0.501 nan 8.240 nan 0.000 0.532 140 A N 2.512 125.315 122.820 -0.027 0.000 2.566 140 A HA 0.428 4.748 4.320 0.000 0.000 0.245 140 A C 0.598 178.165 177.584 -0.028 0.000 1.056 140 A CA -0.021 52.004 52.037 -0.020 0.000 0.757 140 A CB -0.396 18.596 19.000 -0.014 0.000 0.979 140 A HN 0.887 nan 8.150 nan 0.000 0.508 141 R N 1.931 122.417 120.500 -0.023 0.000 2.626 141 R HA 0.442 4.782 4.340 0.000 0.000 0.274 141 R C -1.529 174.761 176.300 -0.016 0.000 1.031 141 R CA -0.780 55.305 56.100 -0.025 0.000 0.898 141 R CB 1.390 31.671 30.300 -0.032 0.000 1.222 141 R HN 0.593 nan 8.270 nan 0.000 0.455 142 I N 4.663 125.224 120.570 -0.015 0.000 2.479 142 I HA 0.272 4.442 4.170 0.000 0.000 0.279 142 I C -1.505 174.605 176.117 -0.010 0.000 1.102 142 I CA -1.857 59.437 61.300 -0.011 0.000 1.196 142 I CB 0.096 38.091 38.000 -0.009 0.000 1.427 142 I HN 0.566 nan 8.210 nan 0.000 0.503 143 P HA 0.000 nan 4.420 nan 0.000 0.216 143 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 143 P CB 0.000 31.696 31.700 -0.006 0.000 0.726