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 3iwv_1_C DATA FIRST_RESID 3 DATA SEQUENCE ATLLSPLSTH VLNIAQGVPG ANMTIVLHRL DPVSSAWNIL TTGITNDDGR DATA SEQUENCE CPGLITKENF IAGVYKMRFE TGKYWDALGE TCFYPYVEIV FTITNTSQHY DATA SEQUENCE HVPLLLSRFS YSTTRGS 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.583 177.584 -0.002 0.000 1.274 3 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 3 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 4 T N 3.567 118.118 114.554 -0.005 0.000 2.750 4 T HA 0.360 4.984 4.350 0.456 0.000 0.286 4 T C 0.593 175.291 174.700 -0.003 0.000 0.911 4 T CA 0.308 62.405 62.100 -0.004 0.000 1.130 4 T CB -0.869 67.995 68.868 -0.007 0.000 0.873 4 T HN 0.491 nan 8.240 nan 0.000 0.536 5 L N 5.702 126.926 121.223 0.001 0.000 2.640 5 L HA -0.026 4.588 4.340 0.456 0.000 0.280 5 L C -0.266 176.606 176.870 0.003 0.000 1.229 5 L CA -0.069 54.773 54.840 0.004 0.000 0.919 5 L CB 0.037 42.099 42.059 0.006 0.000 1.168 5 L HN 0.492 nan 8.230 nan 0.000 0.496 6 L N 3.384 124.611 121.223 0.007 0.000 2.276 6 L HA 0.356 4.970 4.340 0.456 0.000 0.286 6 L C 0.387 177.270 176.870 0.021 0.000 1.024 6 L CA 0.096 54.942 54.840 0.011 0.000 0.826 6 L CB 1.025 43.087 42.059 0.005 0.000 1.211 6 L HN 0.433 nan 8.230 nan 0.000 0.422 7 S N 4.265 119.973 115.700 0.013 0.000 2.549 7 S HA 0.306 5.050 4.470 0.456 0.000 0.283 7 S C -1.230 173.343 174.600 -0.045 0.000 1.320 7 S CA -0.796 57.382 58.200 -0.037 0.000 1.058 7 S CB 0.648 63.815 63.200 -0.056 0.000 0.882 7 S HN 0.594 nan 8.310 nan 0.000 0.498 8 P HA 0.159 nan 4.420 nan 0.000 0.245 8 P C -0.313 176.533 177.300 -0.756 0.000 1.212 8 P CA 0.112 63.033 63.100 -0.299 0.000 0.774 8 P CB -0.055 31.485 31.700 -0.266 0.000 0.999 9 L N 0.262 121.074 121.223 -0.686 0.000 2.349 9 L HA 0.569 5.183 4.340 0.456 0.000 0.278 9 L C -0.363 176.356 176.870 -0.251 0.000 0.996 9 L CA -0.739 53.753 54.840 -0.580 0.000 0.825 9 L CB 1.790 43.473 42.059 -0.627 0.000 1.243 9 L HN -0.148 nan 8.230 nan 0.000 0.412 10 S N 2.516 118.136 115.700 -0.133 0.000 2.667 10 S HA 0.929 5.672 4.470 0.456 0.000 0.292 10 S C -0.409 174.218 174.600 0.045 0.000 1.126 10 S CA -0.396 57.867 58.200 0.105 0.000 0.881 10 S CB 2.037 65.477 63.200 0.400 0.000 1.132 10 S HN 0.807 nan 8.310 nan 0.000 0.492 11 T N -0.593 114.004 114.554 0.072 0.000 2.778 11 T HA 0.567 5.191 4.350 0.456 0.000 0.293 11 T C -2.094 172.696 174.700 0.151 0.000 1.144 11 T CA -0.505 61.566 62.100 -0.047 0.000 1.010 11 T CB 1.431 70.346 68.868 0.079 0.000 1.325 11 T HN 0.939 nan 8.240 nan 0.000 0.515 12 H N 0.202 119.262 119.070 -0.018 0.000 3.129 12 H HA 0.547 5.377 4.556 0.457 0.000 0.342 12 H C -2.228 173.092 175.328 -0.014 0.000 1.092 12 H CA -0.543 55.546 56.048 0.069 0.000 1.310 12 H CB 1.498 31.381 29.762 0.201 0.000 1.932 12 H HN 0.443 nan 8.280 nan 0.000 0.507 13 V N 5.984 125.714 119.914 -0.307 0.000 2.409 13 V HA 0.302 4.696 4.120 0.456 0.000 0.291 13 V C -0.517 175.238 176.094 -0.564 0.000 1.020 13 V CA -0.688 61.369 62.300 -0.405 0.000 0.848 13 V CB 1.441 33.108 31.823 -0.259 0.000 0.990 13 V HN 0.488 nan 8.190 nan 0.000 0.430 14 L N 4.862 125.763 121.223 -0.537 0.000 2.356 14 L HA 0.624 5.237 4.340 0.456 0.000 0.277 14 L C -0.241 176.517 176.870 -0.187 0.000 0.996 14 L CA -0.219 54.412 54.840 -0.348 0.000 0.822 14 L CB 1.837 43.718 42.059 -0.297 0.000 1.256 14 L HN 0.618 nan 8.230 nan 0.000 0.413 15 N N 5.158 123.800 118.700 -0.096 0.000 2.439 15 N HA 0.131 5.144 4.740 0.456 0.000 0.243 15 N C 0.944 176.510 175.510 0.094 0.000 1.088 15 N CA -0.238 52.822 53.050 0.016 0.000 0.940 15 N CB 0.418 38.931 38.487 0.042 0.000 1.180 15 N HN 0.789 nan 8.380 nan 0.000 0.505 16 I N 0.805 121.445 120.570 0.117 0.000 3.291 16 I HA 0.100 4.543 4.170 0.456 0.000 0.279 16 I C 1.338 177.541 176.117 0.142 0.000 1.294 16 I CA 0.420 61.786 61.300 0.110 0.000 1.428 16 I CB 0.011 38.064 38.000 0.088 0.000 1.070 16 I HN 0.317 nan 8.210 nan 0.000 0.478 17 A N 1.227 124.176 122.820 0.215 0.000 1.970 17 A HA -0.007 4.586 4.320 0.456 0.000 0.216 17 A C 2.142 179.827 177.584 0.168 0.000 1.170 17 A CA 0.990 53.150 52.037 0.205 0.000 0.645 17 A CB -0.240 18.927 19.000 0.279 0.000 0.816 17 A HN 0.654 nan 8.150 nan 0.000 0.447 18 Q N -1.778 118.125 119.800 0.172 0.000 2.189 18 Q HA 0.303 4.917 4.340 0.456 0.000 0.223 18 Q C 0.687 176.744 176.000 0.094 0.000 0.828 18 Q CA 0.185 56.063 55.803 0.125 0.000 0.967 18 Q CB 0.759 29.577 28.738 0.133 0.000 1.139 18 Q HN 0.750 nan 8.270 nan 0.000 0.497 19 G N 1.877 110.733 108.800 0.093 0.000 2.273 19 G HA2 -0.247 3.987 3.960 0.456 0.000 0.280 19 G HA3 -0.247 3.987 3.960 0.456 0.000 0.280 19 G C 0.097 175.037 174.900 0.067 0.000 1.047 19 G CA 0.566 45.709 45.100 0.073 0.000 0.869 19 G HN 0.382 nan 8.290 nan 0.000 0.502 20 V N -4.097 115.857 119.914 0.067 0.000 3.040 20 V HA 0.945 5.338 4.120 0.456 0.000 0.312 20 V C -2.331 173.793 176.094 0.050 0.000 1.115 20 V CA -3.033 59.303 62.300 0.061 0.000 0.998 20 V CB 2.224 34.081 31.823 0.058 0.000 1.042 20 V HN 0.031 nan 8.190 nan 0.000 0.433 21 P HA 0.273 nan 4.420 nan 0.000 0.269 21 P C 0.294 177.597 177.300 0.006 0.000 1.215 21 P CA 0.400 63.527 63.100 0.045 0.000 0.780 21 P CB 0.444 32.200 31.700 0.093 0.000 0.898 22 G N 1.498 110.245 108.800 -0.089 0.000 2.915 22 G HA2 0.430 4.663 3.960 0.456 0.000 0.298 22 G HA3 0.430 4.663 3.960 0.456 0.000 0.298 22 G C 0.127 175.024 174.900 -0.005 0.000 0.837 22 G CA -0.163 44.849 45.100 -0.148 0.000 1.752 22 G HN 0.639 nan 8.290 nan 0.000 0.526 23 A N 2.448 125.336 122.820 0.114 0.000 2.388 23 A HA 0.512 5.105 4.320 0.456 0.000 0.257 23 A C 0.980 178.639 177.584 0.125 0.000 1.095 23 A CA -0.259 51.832 52.037 0.089 0.000 0.791 23 A CB -0.091 18.945 19.000 0.059 0.000 1.029 23 A HN 0.908 nan 8.150 nan 0.000 0.489 24 N N -0.943 117.803 118.700 0.076 0.000 2.783 24 N HA -0.142 4.871 4.740 0.456 0.000 0.247 24 N C -0.487 175.087 175.510 0.106 0.000 1.089 24 N CA 1.043 54.132 53.050 0.065 0.000 0.690 24 N CB -1.252 37.257 38.487 0.037 0.000 0.991 24 N HN 0.807 nan 8.380 nan 0.000 0.552 25 M N 0.588 120.244 119.600 0.092 0.000 2.336 25 M HA 0.282 5.035 4.480 0.456 0.000 0.342 25 M C -0.362 175.956 176.300 0.029 0.000 1.128 25 M CA -0.285 55.065 55.300 0.084 0.000 1.016 25 M CB 1.017 33.596 32.600 -0.033 0.000 1.665 25 M HN 0.046 nan 8.290 nan 0.000 0.445 26 T N 5.886 120.454 114.554 0.024 0.000 2.832 26 T HA 0.508 5.132 4.350 0.456 0.000 0.296 26 T C -0.294 174.362 174.700 -0.073 0.000 0.968 26 T CA -0.051 62.037 62.100 -0.020 0.000 1.107 26 T CB 0.089 68.950 68.868 -0.013 0.000 0.916 26 T HN 0.505 nan 8.240 nan 0.000 0.517 27 I N 2.728 123.218 120.570 -0.132 0.000 2.608 27 I HA 0.561 5.005 4.170 0.456 0.000 0.295 27 I C -0.784 175.203 176.117 -0.216 0.000 1.049 27 I CA -1.133 60.003 61.300 -0.273 0.000 1.063 27 I CB 2.313 40.095 38.000 -0.365 0.000 1.248 27 I HN 0.257 nan 8.210 nan 0.000 0.424 28 V N 5.789 125.562 119.914 -0.234 0.000 2.638 28 V HA 0.433 4.827 4.120 0.456 0.000 0.306 28 V C -0.731 175.276 176.094 -0.144 0.000 1.052 28 V CA -0.642 61.558 62.300 -0.167 0.000 0.885 28 V CB 2.208 33.968 31.823 -0.106 0.000 0.999 28 V HN 0.443 nan 8.190 nan 0.000 0.424 29 L N 4.481 125.614 121.223 -0.150 0.000 2.317 29 L HA 0.778 5.391 4.340 0.456 0.000 0.281 29 L C -0.722 176.077 176.870 -0.117 0.000 1.024 29 L CA 0.380 55.190 54.840 -0.050 0.000 0.810 29 L CB 1.422 43.486 42.059 0.008 0.000 1.240 29 L HN 0.738 nan 8.230 nan 0.000 0.427 30 H N 2.963 122.027 119.070 -0.010 0.000 2.865 30 H HA 0.720 5.549 4.556 0.455 0.000 0.372 30 H C -1.064 174.321 175.328 0.094 0.000 1.173 30 H CA -0.814 55.255 56.048 0.035 0.000 1.147 30 H CB 1.717 31.455 29.762 -0.040 0.000 1.805 30 H HN 0.556 nan 8.280 nan 0.000 0.553 31 R N 1.773 122.397 120.500 0.206 0.000 2.686 31 R HA 0.350 4.963 4.340 0.456 0.000 0.283 31 R C -1.397 174.910 176.300 0.013 0.000 0.978 31 R CA -1.154 54.900 56.100 -0.078 0.000 0.897 31 R CB 1.680 31.686 30.300 -0.490 0.000 1.192 31 R HN 0.522 nan 8.270 nan 0.000 0.457 32 L N 3.386 124.466 121.223 -0.240 0.000 2.455 32 L HA 0.127 4.741 4.340 0.456 0.000 0.272 32 L C -0.266 176.383 176.870 -0.369 0.000 1.174 32 L CA 0.531 55.003 54.840 -0.613 0.000 0.869 32 L CB 0.635 42.140 42.059 -0.923 0.000 1.130 32 L HN 0.525 nan 8.230 nan 0.000 0.474 33 D N 7.037 127.254 120.400 -0.305 0.000 2.325 33 D HA 0.168 5.082 4.640 0.456 0.000 0.251 33 D C -1.829 174.344 176.300 -0.213 0.000 1.196 33 D CA -1.762 52.113 54.000 -0.209 0.000 0.866 33 D CB 1.677 42.391 40.800 -0.143 0.000 1.101 33 D HN 0.414 nan 8.370 nan 0.000 0.476 34 P HA -0.067 nan 4.420 nan 0.000 0.229 34 P C 1.467 178.696 177.300 -0.118 0.000 1.160 34 P CA 0.128 63.136 63.100 -0.154 0.000 0.777 34 P CB 0.726 32.349 31.700 -0.130 0.000 0.814 35 V N 0.591 120.443 119.914 -0.103 0.000 2.302 35 V HA -0.102 4.292 4.120 0.456 0.000 0.243 35 V C 1.914 177.959 176.094 -0.081 0.000 1.036 35 V CA 1.942 64.194 62.300 -0.079 0.000 1.020 35 V CB -0.839 30.946 31.823 -0.063 0.000 0.657 35 V HN 0.271 nan 8.190 nan 0.000 0.453 36 S N 0.666 116.312 115.700 -0.090 0.000 2.598 36 S HA 0.258 5.001 4.470 0.456 0.000 0.267 36 S C 0.304 174.825 174.600 -0.132 0.000 1.189 36 S CA 0.131 58.274 58.200 -0.095 0.000 1.010 36 S CB 0.897 64.046 63.200 -0.085 0.000 1.084 36 S HN 0.550 nan 8.310 nan 0.000 0.541 37 S N -0.738 114.874 115.700 -0.145 0.000 2.112 37 S HA 0.722 5.466 4.470 0.456 0.000 0.151 37 S C -0.551 173.897 174.600 -0.254 0.000 1.723 37 S CA -0.565 57.508 58.200 -0.212 0.000 1.263 37 S CB -0.032 63.062 63.200 -0.176 0.000 1.194 37 S HN 1.153 nan 8.310 nan 0.000 0.419 38 A N 1.460 124.108 122.820 -0.288 0.000 2.515 38 A HA 0.753 5.347 4.320 0.456 0.000 0.298 38 A C -1.200 176.204 177.584 -0.300 0.000 1.059 38 A CA -1.029 50.856 52.037 -0.253 0.000 0.698 38 A CB 0.804 19.748 19.000 -0.093 0.000 1.289 38 A HN 0.679 nan 8.150 nan 0.000 0.404 39 W N 1.343 122.613 121.300 -0.049 0.000 2.253 39 W HA 0.344 5.276 4.660 0.452 0.000 0.322 39 W C 0.413 176.963 176.519 0.052 0.000 1.342 39 W CA 0.501 57.835 57.345 -0.019 0.000 1.218 39 W CB 0.600 30.010 29.460 -0.083 0.000 1.205 39 W HN 0.671 nan 8.180 nan 0.000 0.551 40 N N 3.650 122.523 118.700 0.289 0.000 2.408 40 N HA 0.356 5.370 4.740 0.456 0.000 0.280 40 N C -0.752 174.830 175.510 0.120 0.000 1.002 40 N CA -0.894 52.250 53.050 0.157 0.000 0.907 40 N CB 1.372 39.883 38.487 0.041 0.000 1.161 40 N HN 0.369 nan 8.380 nan 0.000 0.488 41 I N 3.303 123.866 120.570 -0.012 0.000 2.618 41 I HA -0.039 4.405 4.170 0.456 0.000 0.284 41 I C 0.446 176.465 176.117 -0.164 0.000 1.146 41 I CA 0.144 61.262 61.300 -0.302 0.000 1.425 41 I CB 0.537 38.374 38.000 -0.271 0.000 1.383 41 I HN 0.639 nan 8.210 nan 0.000 0.562 42 L N 5.381 126.497 121.223 -0.179 0.000 2.347 42 L HA 0.285 4.898 4.340 0.456 0.000 0.196 42 L C 0.747 177.574 176.870 -0.072 0.000 1.072 42 L CA 0.400 55.203 54.840 -0.063 0.000 0.817 42 L CB 0.085 42.159 42.059 0.026 0.000 1.029 42 L HN 0.600 nan 8.230 nan 0.000 0.478 43 T N -0.905 113.585 114.554 -0.108 0.000 2.840 43 T HA 0.420 5.044 4.350 0.456 0.000 0.317 43 T C -1.311 173.318 174.700 -0.117 0.000 1.401 43 T CA -0.428 61.620 62.100 -0.088 0.000 1.028 43 T CB 1.848 70.687 68.868 -0.048 0.000 1.317 43 T HN 0.221 nan 8.240 nan 0.000 0.495 44 T N -0.091 114.407 114.554 -0.093 0.000 2.886 44 T HA 0.860 5.484 4.350 0.456 0.000 0.292 44 T C -0.095 174.564 174.700 -0.069 0.000 1.012 44 T CA -0.411 61.633 62.100 -0.094 0.000 0.982 44 T CB 1.639 70.454 68.868 -0.088 0.000 1.018 44 T HN 0.949 nan 8.240 nan 0.000 0.451 45 G N 1.490 110.247 108.800 -0.072 0.000 2.708 45 G HA2 0.714 4.947 3.960 0.456 0.000 0.289 45 G HA3 0.714 4.947 3.960 0.456 0.000 0.289 45 G C -1.646 173.227 174.900 -0.046 0.000 1.416 45 G CA -1.035 44.035 45.100 -0.051 0.000 0.829 45 G HN 0.910 nan 8.290 nan 0.000 0.480 46 I N 1.237 121.792 120.570 -0.026 0.000 2.498 46 I HA 0.292 4.736 4.170 0.456 0.000 0.290 46 I C 0.659 176.775 176.117 -0.001 0.000 1.032 46 I CA -0.838 60.456 61.300 -0.011 0.000 1.073 46 I CB 2.401 40.399 38.000 -0.003 0.000 1.251 46 I HN 0.663 nan 8.210 nan 0.000 0.426 47 T N 1.832 116.392 114.554 0.010 0.000 2.940 47 T HA 0.109 4.732 4.350 0.456 0.000 0.309 47 T C 0.176 174.893 174.700 0.028 0.000 1.056 47 T CA -0.752 61.362 62.100 0.023 0.000 1.137 47 T CB 0.357 69.241 68.868 0.028 0.000 0.976 47 T HN 0.668 nan 8.240 nan 0.000 0.547 48 N N 1.581 120.301 118.700 0.033 0.000 2.322 48 N HA 0.122 5.136 4.740 0.456 0.000 0.270 48 N C 0.427 175.959 175.510 0.038 0.000 1.286 48 N CA -0.684 52.384 53.050 0.029 0.000 0.948 48 N CB -0.026 38.477 38.487 0.026 0.000 1.164 48 N HN 0.529 nan 8.380 nan 0.000 0.551 49 D N -1.686 118.733 120.400 0.032 0.000 2.309 49 D HA -0.133 4.781 4.640 0.456 0.000 0.212 49 D C 0.228 176.556 176.300 0.047 0.000 0.968 49 D CA 1.131 55.152 54.000 0.035 0.000 0.882 49 D CB -0.232 40.583 40.800 0.024 0.000 0.918 49 D HN 0.702 nan 8.370 nan 0.000 0.503 50 D N -0.901 119.531 120.400 0.053 0.000 2.340 50 D HA 0.127 5.040 4.640 0.456 0.000 0.217 50 D C 1.294 177.679 176.300 0.142 0.000 1.081 50 D CA 0.553 54.597 54.000 0.073 0.000 0.842 50 D CB -0.015 40.808 40.800 0.038 0.000 0.934 50 D HN 0.134 nan 8.370 nan 0.000 0.511 51 G N 0.731 109.602 108.800 0.119 0.000 2.143 51 G HA2 -0.307 3.927 3.960 0.456 0.000 0.249 51 G HA3 -0.307 3.927 3.960 0.456 0.000 0.249 51 G C 0.409 175.411 174.900 0.170 0.000 0.981 51 G CA 0.221 45.395 45.100 0.124 0.000 0.665 51 G HN 0.419 nan 8.290 nan 0.000 0.528 52 R N -1.383 119.203 120.500 0.143 0.000 2.856 52 R HA 0.734 5.348 4.340 0.456 0.000 0.258 52 R C -0.515 175.831 176.300 0.076 0.000 1.066 52 R CA -0.187 55.993 56.100 0.133 0.000 1.045 52 R CB 1.785 32.152 30.300 0.111 0.000 1.178 52 R HN 0.409 nan 8.270 nan 0.000 0.499 53 C N 2.943 122.283 119.300 0.066 0.000 3.418 53 C HA 0.381 5.114 4.460 0.456 0.000 0.238 53 C C -2.445 172.559 174.990 0.023 0.000 1.205 53 C CA -1.904 57.132 59.018 0.030 0.000 1.376 53 C CB -0.194 27.551 27.740 0.008 0.000 1.826 53 C HN 0.593 nan 8.230 nan 0.000 0.513 54 P HA 0.347 nan 4.420 nan 0.000 0.269 54 P C 0.810 178.111 177.300 0.001 0.000 1.215 54 P CA 1.427 64.536 63.100 0.016 0.000 0.780 54 P CB 0.527 32.234 31.700 0.012 0.000 0.898 55 G N 0.862 109.659 108.800 -0.004 0.000 2.147 55 G HA2 -0.267 3.967 3.960 0.456 0.000 0.244 55 G HA3 -0.267 3.967 3.960 0.456 0.000 0.244 55 G C 0.762 175.648 174.900 -0.023 0.000 1.005 55 G CA 0.200 45.293 45.100 -0.013 0.000 0.713 55 G HN 0.495 nan 8.290 nan 0.000 0.515 56 L N -1.102 120.100 121.223 -0.036 0.000 2.127 56 L HA 0.248 4.862 4.340 0.456 0.000 0.211 56 L C 1.508 178.355 176.870 -0.037 0.000 1.089 56 L CA 1.740 56.554 54.840 -0.044 0.000 0.757 56 L CB -0.021 42.001 42.059 -0.063 0.000 0.899 56 L HN 0.592 nan 8.230 nan 0.000 0.434 57 I N -1.888 118.647 120.570 -0.057 0.000 2.842 57 I HA 0.099 4.543 4.170 0.456 0.000 0.296 57 I C -0.411 175.691 176.117 -0.025 0.000 1.538 57 I CA -0.617 60.669 61.300 -0.023 0.000 0.994 57 I CB 2.253 40.251 38.000 -0.005 0.000 1.372 57 I HN -0.109 nan 8.210 nan 0.000 0.478 58 T N 1.684 116.258 114.554 0.033 0.000 2.902 58 T HA 0.312 4.936 4.350 0.456 0.000 0.280 58 T C 0.791 175.542 174.700 0.085 0.000 0.992 58 T CA -0.493 61.632 62.100 0.041 0.000 1.015 58 T CB 1.753 70.651 68.868 0.050 0.000 1.044 58 T HN 0.676 nan 8.240 nan 0.000 0.520 59 K N 0.696 121.148 120.400 0.086 0.000 2.103 59 K HA -0.144 4.450 4.320 0.456 0.000 0.207 59 K C 2.019 178.719 176.600 0.166 0.000 1.048 59 K CA 1.683 58.054 56.287 0.139 0.000 0.930 59 K CB -0.399 32.164 32.500 0.105 0.000 0.716 59 K HN 0.724 nan 8.250 nan 0.000 0.444 60 E N -0.041 120.229 120.200 0.117 0.000 2.150 60 E HA -0.134 4.490 4.350 0.456 0.000 0.193 60 E C 1.436 178.105 176.600 0.115 0.000 0.985 60 E CA 1.109 57.568 56.400 0.099 0.000 0.814 60 E CB -0.337 29.404 29.700 0.068 0.000 0.752 60 E HN 0.553 nan 8.360 nan 0.000 0.466 61 N N 0.009 118.793 118.700 0.141 0.000 2.424 61 N HA -0.030 4.984 4.740 0.456 0.000 0.178 61 N C -0.051 175.620 175.510 0.269 0.000 1.060 61 N CA -0.213 52.934 53.050 0.162 0.000 0.901 61 N CB 0.093 38.662 38.487 0.137 0.000 0.979 61 N HN -0.036 nan 8.380 nan 0.000 0.451 62 F N 3.754 123.760 119.950 0.092 0.000 2.652 62 F HA 0.274 5.080 4.527 0.465 0.000 0.352 62 F C 0.276 176.147 175.800 0.118 0.000 1.259 62 F CA -1.294 56.767 58.000 0.101 0.000 1.249 62 F CB -0.715 38.306 39.000 0.035 0.000 1.628 62 F HN -0.084 nan 8.300 nan 0.000 0.654 63 I N 0.992 121.591 120.570 0.048 0.000 2.924 63 I HA 0.785 5.229 4.170 0.456 0.000 0.316 63 I C 0.348 176.387 176.117 -0.129 0.000 1.014 63 I CA -1.352 59.916 61.300 -0.053 0.000 1.106 63 I CB 1.006 39.005 38.000 -0.001 0.000 1.311 63 I HN 0.333 nan 8.210 nan 0.000 0.502 64 A N 2.296 125.041 122.820 -0.124 0.000 2.520 64 A HA 0.597 5.190 4.320 0.456 0.000 0.235 64 A C 0.495 178.036 177.584 -0.071 0.000 1.065 64 A CA 0.776 52.749 52.037 -0.107 0.000 0.764 64 A CB -0.761 18.194 19.000 -0.075 0.000 1.002 64 A HN 1.496 nan 8.150 nan 0.000 0.502 65 G N -0.894 107.877 108.800 -0.048 0.000 2.324 65 G HA2 0.466 4.700 3.960 0.456 0.000 0.293 65 G HA3 0.466 4.700 3.960 0.456 0.000 0.293 65 G C -1.484 173.355 174.900 -0.101 0.000 1.297 65 G CA -0.162 44.854 45.100 -0.140 0.000 0.853 65 G HN 1.249 nan 8.290 nan 0.000 0.535 66 V N 0.763 120.548 119.914 -0.214 0.000 2.398 66 V HA 0.661 5.055 4.120 0.456 0.000 0.286 66 V C -0.784 175.203 176.094 -0.178 0.000 1.026 66 V CA -0.411 61.821 62.300 -0.114 0.000 0.868 66 V CB 0.791 32.562 31.823 -0.087 0.000 0.982 66 V HN 0.612 nan 8.190 nan 0.000 0.443 67 Y N 2.890 122.990 120.300 -0.334 0.000 2.549 67 Y HA 0.650 5.487 4.550 0.477 0.000 0.339 67 Y C 0.138 175.737 175.900 -0.501 0.000 1.053 67 Y CA -0.894 56.961 58.100 -0.408 0.000 1.105 67 Y CB 2.136 40.150 38.460 -0.742 0.000 1.258 67 Y HN 0.441 nan 8.280 nan 0.000 0.478 68 K N 2.356 122.653 120.400 -0.172 0.000 2.471 68 K HA 0.573 5.166 4.320 0.456 0.000 0.252 68 K C -1.698 174.870 176.600 -0.053 0.000 0.938 68 K CA -0.517 55.610 56.287 -0.267 0.000 0.796 68 K CB 1.147 33.157 32.500 -0.817 0.000 1.161 68 K HN 0.719 nan 8.250 nan 0.000 0.425 69 M N 3.710 123.358 119.600 0.079 0.000 2.167 69 M HA 0.380 5.134 4.480 0.456 0.000 0.333 69 M C -0.480 175.727 176.300 -0.156 0.000 1.030 69 M CA -0.671 54.597 55.300 -0.053 0.000 0.963 69 M CB 1.870 34.451 32.600 -0.032 0.000 1.589 69 M HN 0.414 nan 8.290 nan 0.000 0.431 70 R N 3.082 123.425 120.500 -0.261 0.000 2.294 70 R HA 0.559 5.173 4.340 0.456 0.000 0.319 70 R C -1.827 174.306 176.300 -0.279 0.000 0.984 70 R CA -0.268 55.731 56.100 -0.168 0.000 0.861 70 R CB 0.892 31.082 30.300 -0.182 0.000 1.104 70 R HN 0.529 nan 8.270 nan 0.000 0.451 71 F N 2.544 122.467 119.950 -0.045 0.000 2.427 71 F HA 0.255 5.051 4.527 0.449 0.000 0.346 71 F C 0.500 176.284 175.800 -0.026 0.000 1.120 71 F CA -0.741 57.216 58.000 -0.071 0.000 1.033 71 F CB 1.810 40.726 39.000 -0.141 0.000 1.126 71 F HN 0.313 nan 8.300 nan 0.000 0.462 72 E N 2.460 122.730 120.200 0.117 0.000 1.892 72 E HA 0.041 4.665 4.350 0.456 0.000 0.271 72 E C 1.213 177.907 176.600 0.156 0.000 1.146 72 E CA 0.069 56.542 56.400 0.121 0.000 1.096 72 E CB 0.350 30.091 29.700 0.069 0.000 1.155 72 E HN 0.768 nan 8.360 nan 0.000 0.458 73 T N -2.070 112.590 114.554 0.176 0.000 2.857 73 T HA -0.096 4.527 4.350 0.456 0.000 0.266 73 T C 1.936 176.833 174.700 0.329 0.000 1.048 73 T CA 0.934 63.154 62.100 0.200 0.000 1.139 73 T CB -0.100 68.873 68.868 0.175 0.000 0.874 73 T HN 0.338 nan 8.240 nan 0.000 0.455 74 G N 2.012 110.971 108.800 0.265 0.000 2.440 74 G HA2 -0.189 4.045 3.960 0.456 0.000 0.218 74 G HA3 -0.189 4.045 3.960 0.456 0.000 0.218 74 G C 1.699 176.722 174.900 0.205 0.000 1.154 74 G CA 0.773 46.011 45.100 0.230 0.000 0.767 74 G HN 0.564 nan 8.290 nan 0.000 0.552 75 K N -0.744 119.755 120.400 0.165 0.000 2.097 75 K HA -0.049 4.544 4.320 0.456 0.000 0.205 75 K C 2.198 178.862 176.600 0.106 0.000 1.050 75 K CA 1.077 57.433 56.287 0.114 0.000 0.938 75 K CB -0.345 32.205 32.500 0.083 0.000 0.718 75 K HN 0.427 nan 8.250 nan 0.000 0.442 76 Y N 0.209 120.506 120.300 -0.005 0.000 2.128 76 Y HA -0.276 4.549 4.550 0.459 0.000 0.284 76 Y C 1.696 177.530 175.900 -0.110 0.000 1.154 76 Y CA 1.608 59.634 58.100 -0.123 0.000 1.149 76 Y CB -0.333 37.974 38.460 -0.256 0.000 0.976 76 Y HN 0.080 nan 8.280 nan 0.000 0.505 77 W N 0.579 121.915 121.300 0.059 0.000 2.436 77 W HA -0.054 4.881 4.660 0.457 0.000 0.284 77 W C 2.279 178.743 176.519 -0.091 0.000 1.225 77 W CA 1.137 58.444 57.345 -0.063 0.000 1.271 77 W CB -0.479 29.010 29.460 0.048 0.000 1.114 77 W HN 0.187 nan 8.180 nan 0.000 0.559 78 D N 0.368 120.872 120.400 0.173 0.000 2.116 78 D HA -0.241 4.673 4.640 0.456 0.000 0.193 78 D C 2.200 178.515 176.300 0.026 0.000 0.998 78 D CA 2.307 56.360 54.000 0.089 0.000 0.836 78 D CB -0.355 40.490 40.800 0.076 0.000 0.951 78 D HN -0.004 nan 8.370 nan 0.000 0.449 79 A N -0.063 122.739 122.820 -0.030 0.000 1.972 79 A HA -0.063 4.531 4.320 0.456 0.000 0.219 79 A C 2.298 179.822 177.584 -0.099 0.000 1.169 79 A CA 0.992 52.985 52.037 -0.073 0.000 0.635 79 A CB -0.768 18.166 19.000 -0.110 0.000 0.810 79 A HN 0.406 nan 8.150 nan 0.000 0.446 80 L N -0.983 120.151 121.223 -0.147 0.000 2.610 80 L HA 0.125 4.738 4.340 0.456 0.000 0.232 80 L C 1.596 178.484 176.870 0.030 0.000 1.149 80 L CA 0.502 55.291 54.840 -0.085 0.000 0.872 80 L CB -0.441 41.533 42.059 -0.142 0.000 0.992 80 L HN 0.591 nan 8.230 nan 0.000 0.447 81 G N 0.202 109.026 108.800 0.040 0.000 2.147 81 G HA2 -0.211 4.022 3.960 0.456 0.000 0.244 81 G HA3 -0.211 4.022 3.960 0.456 0.000 0.244 81 G C -0.035 174.909 174.900 0.072 0.000 1.005 81 G CA -0.143 44.987 45.100 0.050 0.000 0.713 81 G HN 0.446 nan 8.290 nan 0.000 0.515 82 E N 0.216 120.485 120.200 0.115 0.000 2.312 82 E HA 0.537 5.161 4.350 0.456 0.000 0.267 82 E C 0.333 176.963 176.600 0.050 0.000 0.894 82 E CA -0.254 56.196 56.400 0.083 0.000 0.773 82 E CB 1.709 31.475 29.700 0.109 0.000 1.241 82 E HN 0.388 nan 8.360 nan 0.000 0.432 83 T N -1.846 112.686 114.554 -0.037 0.000 2.904 83 T HA 0.382 5.006 4.350 0.456 0.000 0.290 83 T C 0.109 174.636 174.700 -0.288 0.000 1.018 83 T CA -0.639 61.419 62.100 -0.071 0.000 1.075 83 T CB 1.018 69.872 68.868 -0.024 0.000 0.986 83 T HN 0.516 nan 8.240 nan 0.000 0.523 84 C N 2.947 122.094 119.300 -0.255 0.000 2.712 84 C HA 0.628 5.362 4.460 0.456 0.000 0.308 84 C C 1.045 175.870 174.990 -0.276 0.000 1.201 84 C CA -0.954 57.812 59.018 -0.420 0.000 1.554 84 C CB 0.567 28.274 27.740 -0.055 0.000 2.117 84 C HN 0.996 nan 8.230 nan 0.000 0.480 85 F N 2.337 121.923 119.950 -0.607 0.000 2.416 85 F HA 0.346 5.146 4.527 0.456 0.000 0.296 85 F C -0.023 175.447 175.800 -0.551 0.000 1.099 85 F CA 0.621 58.281 58.000 -0.567 0.000 1.427 85 F CB -0.097 38.483 39.000 -0.701 0.000 1.079 85 F HN 0.661 nan 8.300 nan 0.000 0.536 86 Y N 1.809 122.053 120.300 -0.093 0.000 2.356 86 Y HA 0.339 5.164 4.550 0.459 0.000 0.334 86 Y C -1.500 174.336 175.900 -0.106 0.000 0.958 86 Y CA -2.990 55.011 58.100 -0.164 0.000 1.196 86 Y CB 0.372 38.811 38.460 -0.035 0.000 1.137 86 Y HN -0.144 nan 8.280 nan 0.000 0.485 87 P HA -0.129 nan 4.420 nan 0.000 0.221 87 P C -0.665 176.729 177.300 0.157 0.000 1.150 87 P CA 1.516 64.639 63.100 0.039 0.000 0.800 87 P CB 0.331 32.030 31.700 -0.002 0.000 0.787 88 Y N -4.115 116.219 120.300 0.057 0.000 2.705 88 Y HA 0.676 5.499 4.550 0.455 0.000 0.332 88 Y C -1.606 174.278 175.900 -0.025 0.000 1.221 88 Y CA -1.650 56.467 58.100 0.029 0.000 1.059 88 Y CB 0.717 39.184 38.460 0.011 0.000 1.298 88 Y HN -0.406 nan 8.280 nan 0.000 0.459 89 V N 1.650 121.677 119.914 0.188 0.000 2.525 89 V HA 0.390 4.784 4.120 0.456 0.000 0.299 89 V C -0.972 175.265 176.094 0.239 0.000 1.034 89 V CA -0.704 61.568 62.300 -0.046 0.000 0.863 89 V CB 1.597 33.108 31.823 -0.520 0.000 0.999 89 V HN 0.809 nan 8.190 nan 0.000 0.423 90 E N 4.688 125.021 120.200 0.221 0.000 2.171 90 E HA 0.609 5.233 4.350 0.456 0.000 0.271 90 E C -1.175 175.535 176.600 0.184 0.000 0.916 90 E CA -0.581 55.932 56.400 0.189 0.000 0.774 90 E CB 2.618 32.385 29.700 0.111 0.000 1.128 90 E HN 0.537 nan 8.360 nan 0.000 0.403 91 I N 3.263 123.985 120.570 0.254 0.000 2.355 91 I HA 0.290 4.734 4.170 0.456 0.000 0.288 91 I C -0.728 175.592 176.117 0.338 0.000 0.999 91 I CA -0.890 60.596 61.300 0.310 0.000 1.163 91 I CB 1.511 39.743 38.000 0.387 0.000 1.316 91 I HN 0.163 nan 8.210 nan 0.000 0.454 92 V N 7.478 127.556 119.914 0.274 0.000 2.459 92 V HA 0.562 4.955 4.120 0.456 0.000 0.295 92 V C -0.580 175.700 176.094 0.309 0.000 1.029 92 V CA -0.577 61.834 62.300 0.184 0.000 0.874 92 V CB 1.440 33.343 31.823 0.133 0.000 0.985 92 V HN 0.583 nan 8.190 nan 0.000 0.438 93 F N 0.969 121.021 119.950 0.170 0.000 2.619 93 F HA 0.759 5.562 4.527 0.460 0.000 0.308 93 F C -0.396 175.490 175.800 0.143 0.000 1.097 93 F CA -0.873 57.210 58.000 0.137 0.000 0.953 93 F CB 1.444 40.510 39.000 0.109 0.000 1.287 93 F HN 0.244 nan 8.300 nan 0.000 0.446 94 T N 4.434 119.141 114.554 0.254 0.000 2.767 94 T HA 0.529 5.153 4.350 0.456 0.000 0.288 94 T C -0.320 174.449 174.700 0.115 0.000 0.963 94 T CA -0.363 61.819 62.100 0.135 0.000 1.019 94 T CB 0.817 69.744 68.868 0.098 0.000 0.923 94 T HN 0.400 nan 8.240 nan 0.000 0.468 95 I N 3.675 124.255 120.570 0.017 0.000 2.312 95 I HA 0.253 4.697 4.170 0.456 0.000 0.290 95 I C 1.324 177.377 176.117 -0.107 0.000 1.008 95 I CA -0.148 61.028 61.300 -0.207 0.000 1.226 95 I CB 0.879 38.593 38.000 -0.475 0.000 1.371 95 I HN 0.726 nan 8.210 nan 0.000 0.468 96 T N 4.095 118.633 114.554 -0.026 0.000 3.058 96 T HA 0.103 4.727 4.350 0.456 0.000 0.247 96 T C 0.808 175.527 174.700 0.033 0.000 0.987 96 T CA 0.221 62.325 62.100 0.006 0.000 1.062 96 T CB 0.135 69.023 68.868 0.033 0.000 1.048 96 T HN 0.390 nan 8.240 nan 0.000 0.468 97 N N 2.124 120.899 118.700 0.125 0.000 2.402 97 N HA 0.200 5.213 4.740 0.456 0.000 0.252 97 N C 0.584 176.232 175.510 0.230 0.000 1.118 97 N CA 0.269 53.418 53.050 0.165 0.000 0.945 97 N CB 1.190 39.782 38.487 0.176 0.000 1.147 97 N HN 0.236 nan 8.380 nan 0.000 0.495 98 T N 0.547 115.169 114.554 0.113 0.000 3.081 98 T HA -0.038 4.586 4.350 0.456 0.000 0.255 98 T C 1.539 176.371 174.700 0.219 0.000 1.113 98 T CA 1.116 63.272 62.100 0.092 0.000 1.082 98 T CB 0.085 68.947 68.868 -0.009 0.000 0.939 98 T HN 0.575 nan 8.240 nan 0.000 0.506 99 S N -0.104 115.703 115.700 0.178 0.000 2.558 99 S HA 0.227 4.970 4.470 0.456 0.000 0.217 99 S C 0.722 175.415 174.600 0.155 0.000 0.975 99 S CA -0.378 57.913 58.200 0.151 0.000 0.912 99 S CB -0.061 63.196 63.200 0.095 0.000 0.776 99 S HN 0.534 nan 8.310 nan 0.000 0.526 100 Q N 0.887 120.797 119.800 0.183 0.000 2.205 100 Q HA 0.304 4.918 4.340 0.456 0.000 0.249 100 Q C -0.572 175.486 176.000 0.097 0.000 0.948 100 Q CA -0.672 55.158 55.803 0.044 0.000 0.895 100 Q CB 0.834 29.456 28.738 -0.194 0.000 1.249 100 Q HN 0.461 nan 8.270 nan 0.000 0.458 101 H N 1.208 120.224 119.070 -0.088 0.000 2.548 101 H HA 0.183 4.716 4.556 -0.038 0.000 0.331 101 H C -1.426 173.780 175.328 -0.203 0.000 1.093 101 H CA -0.035 55.986 56.048 -0.046 0.000 1.367 101 H CB 0.403 30.133 29.762 -0.053 0.000 1.455 101 H HN 0.543 nan 8.280 nan 0.000 0.519 102 Y N 4.137 124.153 120.300 -0.472 0.000 2.326 102 Y HA 0.159 4.998 4.550 0.480 0.000 0.331 102 Y C 0.245 175.984 175.900 -0.268 0.000 0.962 102 Y CA -0.618 57.362 58.100 -0.201 0.000 1.167 102 Y CB 0.842 39.249 38.460 -0.088 0.000 1.148 102 Y HN 0.602 nan 8.280 nan 0.000 0.463 103 H N 3.580 122.644 119.070 -0.011 0.000 2.488 103 H HA 0.612 5.434 4.556 0.444 0.000 0.322 103 H C -1.482 173.829 175.328 -0.027 0.000 1.078 103 H CA -0.572 55.496 56.048 0.034 0.000 1.260 103 H CB 1.376 31.209 29.762 0.118 0.000 1.425 103 H HN 0.509 nan 8.280 nan 0.000 0.471 104 V N 9.151 128.816 119.914 -0.415 0.000 2.454 104 V HA 0.215 4.609 4.120 0.456 0.000 0.267 104 V C -2.348 173.565 176.094 -0.302 0.000 0.993 104 V CA -1.075 61.018 62.300 -0.345 0.000 0.836 104 V CB 1.239 32.764 31.823 -0.496 0.000 1.055 104 V HN 0.711 nan 8.190 nan 0.000 0.452 105 P HA 0.607 nan 4.420 nan 0.000 0.286 105 P C -1.428 175.690 177.300 -0.302 0.000 1.292 105 P CA -0.870 62.066 63.100 -0.274 0.000 0.842 105 P CB 2.991 34.591 31.700 -0.167 0.000 1.207 106 L N 0.868 121.852 121.223 -0.398 0.000 2.446 106 L HA 0.433 5.047 4.340 0.456 0.000 0.268 106 L C -1.607 175.052 176.870 -0.352 0.000 0.975 106 L CA -0.612 53.910 54.840 -0.530 0.000 0.848 106 L CB 1.001 42.422 42.059 -1.063 0.000 1.225 106 L HN 0.061 nan 8.230 nan 0.000 0.410 107 L N 6.442 127.546 121.223 -0.199 0.000 2.276 107 L HA 0.677 5.291 4.340 0.456 0.000 0.286 107 L C -0.572 176.278 176.870 -0.034 0.000 1.024 107 L CA -0.100 54.667 54.840 -0.121 0.000 0.826 107 L CB 1.386 43.412 42.059 -0.054 0.000 1.211 107 L HN 0.647 nan 8.230 nan 0.000 0.422 108 L N 1.178 122.394 121.223 -0.013 0.000 2.434 108 L HA 0.992 5.605 4.340 0.456 0.000 0.260 108 L C -0.270 176.766 176.870 0.277 0.000 0.983 108 L CA -0.395 54.517 54.840 0.118 0.000 0.820 108 L CB 2.338 44.425 42.059 0.045 0.000 1.361 108 L HN 0.544 nan 8.230 nan 0.000 0.410 109 S N 1.655 117.560 115.700 0.343 0.000 2.795 109 S HA 0.562 5.306 4.470 0.456 0.000 0.308 109 S C 0.755 175.471 174.600 0.193 0.000 1.098 109 S CA -0.955 57.479 58.200 0.390 0.000 0.934 109 S CB 1.662 64.997 63.200 0.226 0.000 1.300 109 S HN 0.821 nan 8.310 nan 0.000 0.566 110 R N -0.747 119.494 120.500 -0.432 0.000 2.148 110 R HA 0.100 4.714 4.340 0.456 0.000 0.227 110 R C 0.087 175.921 176.300 -0.776 0.000 1.103 110 R CA 1.340 56.790 56.100 -1.083 0.000 0.983 110 R CB -0.387 29.072 30.300 -1.402 0.000 0.874 110 R HN 0.638 nan 8.270 nan 0.000 0.451 111 F N -0.318 119.664 119.950 0.054 0.000 2.814 111 F HA 0.213 5.014 4.527 0.457 0.000 0.326 111 F C -0.063 175.921 175.800 0.307 0.000 1.159 111 F CA -0.498 57.577 58.000 0.125 0.000 1.234 111 F CB 0.905 39.849 39.000 -0.093 0.000 1.016 111 F HN -0.174 nan 8.300 nan 0.000 0.510 112 S N -0.231 115.784 115.700 0.525 0.000 2.567 112 S HA 0.754 5.498 4.470 0.456 0.000 0.270 112 S C -1.420 173.313 174.600 0.222 0.000 1.152 112 S CA -0.706 57.683 58.200 0.316 0.000 0.835 112 S CB 2.001 65.305 63.200 0.173 0.000 1.115 112 S HN 0.271 nan 8.310 nan 0.000 0.459 113 Y N -1.201 119.039 120.300 -0.100 0.000 2.689 113 Y HA 0.873 5.696 4.550 0.454 0.000 0.333 113 Y C -0.849 174.969 175.900 -0.137 0.000 1.208 113 Y CA -0.430 57.580 58.100 -0.151 0.000 1.055 113 Y CB 0.866 39.160 38.460 -0.277 0.000 1.304 113 Y HN 1.378 nan 8.280 nan 0.000 0.455 114 S N 0.370 116.116 115.700 0.077 0.000 2.579 114 S HA 0.836 5.580 4.470 0.456 0.000 0.272 114 S C -1.330 173.284 174.600 0.023 0.000 1.141 114 S CA -0.268 57.929 58.200 -0.004 0.000 0.843 114 S CB 2.072 65.255 63.200 -0.029 0.000 1.122 114 S HN 1.223 nan 8.310 nan 0.000 0.468 115 T N 0.857 115.414 114.554 0.006 0.000 2.883 115 T HA 0.849 5.473 4.350 0.456 0.000 0.301 115 T C -1.308 173.387 174.700 -0.008 0.000 1.158 115 T CA -0.093 61.992 62.100 -0.025 0.000 1.007 115 T CB 1.683 70.534 68.868 -0.028 0.000 1.186 115 T HN 1.393 nan 8.240 nan 0.000 0.499 116 T N 0.780 115.326 114.554 -0.013 0.000 2.900 116 T HA 0.641 5.265 4.350 0.456 0.000 0.303 116 T C -0.912 173.789 174.700 0.002 0.000 1.142 116 T CA -1.047 61.060 62.100 0.011 0.000 1.007 116 T CB 1.658 70.545 68.868 0.032 0.000 1.156 116 T HN 0.522 nan 8.240 nan 0.000 0.490 117 R N 0.838 121.352 120.500 0.023 0.000 2.234 117 R HA 0.659 5.273 4.340 0.456 0.000 0.324 117 R C 0.183 176.517 176.300 0.057 0.000 1.054 117 R CA -0.016 56.105 56.100 0.035 0.000 0.912 117 R CB 0.571 30.916 30.300 0.074 0.000 1.030 117 R HN 1.035 nan 8.270 nan 0.000 0.455 118 G N 0.981 109.833 108.800 0.088 0.000 3.140 118 G HA2 0.568 4.802 3.960 0.456 0.000 0.271 118 G HA3 0.568 4.802 3.960 0.456 0.000 0.271 118 G C -1.189 173.760 174.900 0.081 0.000 1.370 118 G CA -0.295 44.862 45.100 0.095 0.000 1.014 118 G HN 0.690 nan 8.290 nan 0.000 0.541 119 S N 0.000 115.737 115.700 0.062 0.000 2.498 119 S HA 0.000 4.744 4.470 0.456 0.000 0.327 119 S CA 0.000 58.246 58.200 0.076 0.000 1.107 119 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517