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 3orb_1_K DATA FIRST_RESID 1 DATA SEQUENCE MIQEQTMLNV ADNSGARRVM CIKVLGGSHR RYAGVGDIIK ITIKEAIPRG DATA SEQUENCE KVKKGDVLKA VVVRTKKGVR RPDGSVIRFD GNACVLLNNN SEQPIGTRIF DATA SEQUENCE GPVTRELRSE KFMKIISLAP EV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.429 32.600 -0.284 0.000 1.302 2 I N 0.668 121.300 120.570 0.103 0.000 2.499 2 I HA 0.177 4.347 4.170 -0.000 0.000 0.243 2 I C 0.992 177.182 176.117 0.122 0.000 1.085 2 I CA 1.563 62.917 61.300 0.090 0.000 1.422 2 I CB 0.166 38.204 38.000 0.063 0.000 1.165 2 I HN 0.788 nan 8.210 nan 0.000 0.440 3 Q N 1.335 121.232 119.800 0.160 0.000 3.242 3 Q HA -0.195 4.144 4.340 -0.000 0.000 0.024 3 Q C -0.540 175.507 176.000 0.079 0.000 1.714 3 Q CA 0.265 56.156 55.803 0.146 0.000 0.238 3 Q CB -0.461 28.408 28.738 0.219 0.000 0.593 3 Q HN 0.432 nan 8.270 nan 0.000 0.322 4 E N 2.690 122.923 120.200 0.056 0.000 2.418 4 E HA -0.020 4.330 4.350 -0.000 0.000 0.261 4 E C 0.197 176.819 176.600 0.037 0.000 1.070 4 E CA 0.332 56.754 56.400 0.036 0.000 0.931 4 E CB 0.395 30.110 29.700 0.024 0.000 0.954 4 E HN 0.521 nan 8.360 nan 0.000 0.439 5 Q N -0.450 119.366 119.800 0.027 0.000 0.850 5 Q HA -0.214 4.126 4.340 -0.000 0.000 0.309 5 Q C -0.534 175.482 176.000 0.026 0.000 1.059 5 Q CA 1.185 57.002 55.803 0.024 0.000 0.524 5 Q CB -1.684 27.069 28.738 0.025 0.000 5.020 5 Q HN 0.848 nan 8.270 nan 0.000 0.398 6 T N -0.112 114.457 114.554 0.024 0.000 0.732 6 T HA -0.107 4.243 4.350 -0.000 0.000 0.754 6 T C -0.262 174.447 174.700 0.016 0.000 0.989 6 T CA 0.612 62.725 62.100 0.023 0.000 3.981 6 T CB -0.414 68.475 68.868 0.034 0.000 2.250 6 T HN 0.353 nan 8.240 nan 0.000 0.392 7 M N 3.900 123.506 119.600 0.010 0.000 2.342 7 M HA 0.765 5.244 4.480 -0.000 0.000 0.332 7 M C 0.446 176.747 176.300 0.002 0.000 1.166 7 M CA -0.554 54.748 55.300 0.005 0.000 1.086 7 M CB 1.040 33.641 32.600 0.002 0.000 1.541 7 M HN 0.681 nan 8.290 nan 0.000 0.462 8 L N 0.320 121.541 121.223 -0.003 0.000 2.506 8 L HA 0.628 4.968 4.340 -0.000 0.000 0.257 8 L C -0.724 176.136 176.870 -0.016 0.000 0.964 8 L CA -1.235 53.600 54.840 -0.009 0.000 0.836 8 L CB 1.676 43.729 42.059 -0.009 0.000 1.384 8 L HN 0.464 nan 8.230 nan 0.000 0.410 9 N N 0.578 119.265 118.700 -0.022 0.000 2.408 9 N HA 0.555 5.295 4.740 -0.000 0.000 0.260 9 N C -0.597 174.895 175.510 -0.030 0.000 1.242 9 N CA -0.402 52.631 53.050 -0.029 0.000 0.959 9 N CB 1.937 40.404 38.487 -0.034 0.000 1.201 9 N HN 0.454 nan 8.380 nan 0.000 0.511 10 V N -0.459 119.439 119.914 -0.027 0.000 2.667 10 V HA 0.604 4.724 4.120 -0.000 0.000 0.308 10 V C 0.370 176.478 176.094 0.023 0.000 1.048 10 V CA -0.899 61.395 62.300 -0.010 0.000 0.928 10 V CB 1.400 33.221 31.823 -0.003 0.000 1.004 10 V HN 0.813 nan 8.190 nan 0.000 0.444 11 A N 2.803 125.655 122.820 0.052 0.000 2.911 11 A HA 0.664 4.984 4.320 -0.000 0.000 0.304 11 A C -0.199 177.530 177.584 0.243 0.000 1.144 11 A CA -0.196 51.924 52.037 0.139 0.000 0.988 11 A CB -0.632 18.377 19.000 0.014 0.000 1.141 11 A HN 0.985 nan 8.150 nan 0.000 0.552 12 D N -2.411 118.197 120.400 0.347 0.000 2.671 12 D HA 0.215 4.855 4.640 -0.000 0.000 0.273 12 D C 0.213 176.780 176.300 0.445 0.000 1.264 12 D CA -0.357 53.840 54.000 0.329 0.000 0.788 12 D CB -0.015 40.834 40.800 0.083 0.000 1.324 12 D HN 0.036 nan 8.370 nan 0.000 0.424 13 N N 0.704 119.675 118.700 0.451 0.000 2.097 13 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 13 N C 1.193 176.772 175.510 0.116 0.000 1.082 13 N CA 2.363 55.578 53.050 0.274 0.000 0.909 13 N CB -1.233 37.391 38.487 0.229 0.000 1.051 13 N HN 1.154 nan 8.380 nan 0.000 0.449 14 S N -3.220 112.527 115.700 0.079 0.000 2.723 14 S HA -0.212 4.258 4.470 -0.000 0.000 0.261 14 S C 1.420 176.037 174.600 0.028 0.000 1.294 14 S CA 2.430 60.657 58.200 0.045 0.000 1.467 14 S CB -2.292 60.933 63.200 0.042 0.000 1.849 14 S HN 1.970 nan 8.310 nan 0.000 0.672 15 G N 1.109 109.923 108.800 0.023 0.000 2.279 15 G HA2 0.191 4.151 3.960 -0.000 0.000 0.223 15 G HA3 0.191 4.151 3.960 -0.000 0.000 0.223 15 G C 0.896 175.794 174.900 -0.003 0.000 1.015 15 G CA 0.981 46.085 45.100 0.006 0.000 0.621 15 G HN 2.199 nan 8.290 nan 0.000 0.506 16 A N -0.305 122.516 122.820 0.002 0.000 5.365 16 A HA -0.083 4.237 4.320 -0.000 0.000 0.458 16 A C 1.845 179.418 177.584 -0.019 0.000 1.550 16 A CA 3.915 55.948 52.037 -0.006 0.000 1.229 16 A CB -1.112 17.886 19.000 -0.003 0.000 1.544 16 A HN 1.978 nan 8.150 nan 0.000 0.543 17 R N -3.098 117.383 120.500 -0.032 0.000 1.639 17 R HA -0.156 4.184 4.340 -0.000 0.000 0.043 17 R C -0.114 176.169 176.300 -0.029 0.000 0.951 17 R CA 1.890 57.968 56.100 -0.038 0.000 1.908 17 R CB -1.273 29.006 30.300 -0.034 0.000 0.286 17 R HN 1.044 nan 8.270 nan 0.000 0.722 18 R N 0.837 121.324 120.500 -0.021 0.000 2.502 18 R HA 0.636 4.976 4.340 -0.000 0.000 0.300 18 R C -0.905 175.389 176.300 -0.010 0.000 0.984 18 R CA -0.585 55.505 56.100 -0.016 0.000 0.882 18 R CB 1.978 32.270 30.300 -0.014 0.000 1.180 18 R HN 0.229 nan 8.270 nan 0.000 0.444 19 V N 4.217 124.126 119.914 -0.009 0.000 2.823 19 V HA 0.632 4.752 4.120 -0.000 0.000 0.312 19 V C -0.453 175.640 176.094 -0.002 0.000 1.072 19 V CA -0.970 61.327 62.300 -0.005 0.000 0.937 19 V CB 2.373 34.192 31.823 -0.006 0.000 1.013 19 V HN 0.813 nan 8.190 nan 0.000 0.430 20 M N 6.567 126.168 119.600 0.001 0.000 2.456 20 M HA 0.591 5.071 4.480 -0.000 0.000 0.324 20 M C -0.673 175.632 176.300 0.008 0.000 1.124 20 M CA -0.221 55.082 55.300 0.005 0.000 0.959 20 M CB 1.507 34.110 32.600 0.006 0.000 1.692 20 M HN 0.730 nan 8.290 nan 0.000 0.444 21 C N 6.467 125.774 119.300 0.013 0.000 2.576 21 C HA 0.460 4.920 4.460 -0.000 0.000 0.401 21 C C 1.172 176.171 174.990 0.016 0.000 1.314 21 C CA -0.432 58.596 59.018 0.016 0.000 1.855 21 C CB -1.345 26.410 27.740 0.025 0.000 2.537 21 C HN 1.013 nan 8.230 nan 0.000 0.578 22 I N 1.578 122.155 120.570 0.013 0.000 4.227 22 I HA 0.500 4.670 4.170 -0.000 0.000 0.334 22 I C 0.142 176.264 176.117 0.008 0.000 1.341 22 I CA -0.051 61.255 61.300 0.010 0.000 1.123 22 I CB -0.304 37.700 38.000 0.007 0.000 1.097 22 I HN 0.528 nan 8.210 nan 0.000 0.399 23 K N 1.071 121.477 120.400 0.010 0.000 2.570 23 K HA 0.465 4.785 4.320 -0.000 0.000 0.256 23 K C -1.498 175.109 176.600 0.012 0.000 0.939 23 K CA -0.497 55.794 56.287 0.007 0.000 0.833 23 K CB 2.456 34.956 32.500 0.001 0.000 1.318 23 K HN -0.078 nan 8.250 nan 0.000 0.433 24 V N 6.146 126.066 119.914 0.010 0.000 2.322 24 V HA 0.261 4.381 4.120 -0.000 0.000 0.258 24 V C 0.205 176.305 176.094 0.009 0.000 1.074 24 V CA -0.589 61.720 62.300 0.016 0.000 0.909 24 V CB -0.273 31.556 31.823 0.012 0.000 1.090 24 V HN 0.588 nan 8.190 nan 0.000 0.486 25 L N 3.680 124.913 121.223 0.017 0.000 2.453 25 L HA 0.726 5.066 4.340 -0.000 0.000 0.261 25 L C 1.405 178.286 176.870 0.018 0.000 1.179 25 L CA 0.607 55.455 54.840 0.014 0.000 0.813 25 L CB 0.333 42.404 42.059 0.021 0.000 1.110 25 L HN 0.752 nan 8.230 nan 0.000 0.466 26 G N -0.037 108.771 108.800 0.012 0.000 2.367 26 G HA2 0.176 4.136 3.960 -0.000 0.000 0.181 26 G HA3 0.176 4.136 3.960 -0.000 0.000 0.181 26 G C 0.124 175.029 174.900 0.009 0.000 1.000 26 G CA -0.324 44.786 45.100 0.016 0.000 0.693 26 G HN 1.256 nan 8.290 nan 0.000 0.480 27 G N -0.581 108.219 108.800 0.001 0.000 2.361 27 G HA2 0.595 4.554 3.960 -0.000 0.000 0.299 27 G HA3 0.595 4.554 3.960 -0.000 0.000 0.299 27 G C -0.315 174.576 174.900 -0.014 0.000 1.544 27 G CA 0.527 45.626 45.100 -0.002 0.000 0.860 27 G HN 1.261 nan 8.290 nan 0.000 0.610 28 S N 0.864 116.553 115.700 -0.019 0.000 2.568 28 S HA 0.300 4.770 4.470 -0.000 0.000 0.282 28 S C 0.944 175.546 174.600 0.004 0.000 1.338 28 S CA 0.275 58.440 58.200 -0.059 0.000 1.045 28 S CB 0.358 63.522 63.200 -0.059 0.000 0.873 28 S HN 0.887 nan 8.310 nan 0.000 0.516 29 H N -0.761 118.286 119.070 -0.037 0.000 3.235 29 H HA -0.163 4.393 4.556 -0.000 0.000 0.269 29 H C 0.779 176.058 175.328 -0.082 0.000 1.077 29 H CA 1.279 57.294 56.048 -0.055 0.000 1.194 29 H CB -0.630 29.103 29.762 -0.049 0.000 1.292 29 H HN 0.561 nan 8.280 nan 0.000 0.326 30 R N 1.410 121.920 120.500 0.017 0.000 2.458 30 R HA 0.008 4.348 4.340 -0.000 0.000 0.303 30 R C 1.277 177.516 176.300 -0.102 0.000 1.013 30 R CA 0.177 56.257 56.100 -0.033 0.000 1.026 30 R CB 0.327 30.616 30.300 -0.017 0.000 0.948 30 R HN 0.372 nan 8.270 nan 0.000 0.417 31 R N 3.024 123.378 120.500 -0.245 0.000 2.057 31 R HA 0.004 4.343 4.340 -0.000 0.000 0.224 31 R C -0.056 175.937 176.300 -0.511 0.000 1.136 31 R CA 1.257 57.034 56.100 -0.538 0.000 0.968 31 R CB 0.111 29.757 30.300 -1.090 0.000 0.863 31 R HN 0.477 nan 8.270 nan 0.000 0.433 32 Y N -0.953 119.365 120.300 0.031 0.000 2.485 32 Y HA 0.613 5.162 4.550 -0.000 0.000 0.345 32 Y C -0.389 175.528 175.900 0.028 0.000 0.998 32 Y CA -1.689 56.427 58.100 0.027 0.000 1.059 32 Y CB 1.663 40.138 38.460 0.025 0.000 1.234 32 Y HN -0.017 nan 8.280 nan 0.000 0.461 33 A N 0.927 123.860 122.820 0.187 0.000 2.330 33 A HA 0.903 5.223 4.320 -0.000 0.000 0.327 33 A C 0.129 177.775 177.584 0.103 0.000 1.155 33 A CA 0.204 52.311 52.037 0.117 0.000 0.803 33 A CB 0.774 19.820 19.000 0.078 0.000 1.208 33 A HN 0.985 nan 8.150 nan 0.000 0.477 34 G N -0.261 108.591 108.800 0.086 0.000 3.187 34 G HA2 0.515 4.475 3.960 -0.000 0.000 0.175 34 G HA3 0.515 4.475 3.960 -0.000 0.000 0.175 34 G C 0.609 175.546 174.900 0.062 0.000 1.112 34 G CA 0.438 45.579 45.100 0.069 0.000 0.821 34 G HN 1.368 nan 8.290 nan 0.000 0.636 35 V N 0.445 120.401 119.914 0.069 0.000 0.684 35 V HA -0.287 3.832 4.120 -0.000 0.000 0.092 35 V C 1.672 177.803 176.094 0.061 0.000 0.942 35 V CA 2.951 65.295 62.300 0.074 0.000 3.129 35 V CB -1.467 30.398 31.823 0.071 0.000 0.286 35 V HN 2.109 nan 8.190 nan 0.000 0.241 36 G N 0.612 109.447 108.800 0.059 0.000 4.876 36 G HA2 0.485 4.445 3.960 -0.000 0.000 0.219 36 G HA3 0.485 4.445 3.960 -0.000 0.000 0.219 36 G C -0.898 174.048 174.900 0.078 0.000 0.877 36 G CA -0.084 45.038 45.100 0.037 0.000 0.718 36 G HN 0.480 nan 8.290 nan 0.000 0.518 37 D N 0.622 121.059 120.400 0.063 0.000 2.340 37 D HA 0.413 5.053 4.640 -0.000 0.000 0.251 37 D C 0.463 176.807 176.300 0.074 0.000 1.080 37 D CA -0.229 53.823 54.000 0.086 0.000 0.971 37 D CB 1.963 42.808 40.800 0.075 0.000 1.137 37 D HN 0.013 nan 8.370 nan 0.000 0.475 38 I N 1.445 122.072 120.570 0.096 0.000 2.385 38 I HA 0.424 4.594 4.170 -0.000 0.000 0.294 38 I C 0.364 176.514 176.117 0.054 0.000 0.988 38 I CA -0.450 60.902 61.300 0.085 0.000 1.265 38 I CB 1.225 39.296 38.000 0.117 0.000 1.388 38 I HN 0.226 nan 8.210 nan 0.000 0.480 39 I N 4.475 125.068 120.570 0.038 0.000 2.894 39 I HA 0.369 4.539 4.170 -0.000 0.000 0.302 39 I C -0.973 175.157 176.117 0.022 0.000 1.188 39 I CA -0.874 60.443 61.300 0.028 0.000 1.014 39 I CB 2.810 40.824 38.000 0.023 0.000 1.242 39 I HN 0.507 nan 8.210 nan 0.000 0.430 40 K N 5.192 125.603 120.400 0.018 0.000 2.138 40 K HA 0.698 5.018 4.320 -0.000 0.000 0.263 40 K C -1.528 175.079 176.600 0.011 0.000 0.965 40 K CA -0.254 56.042 56.287 0.014 0.000 0.868 40 K CB 1.479 33.986 32.500 0.011 0.000 1.083 40 K HN 0.509 nan 8.250 nan 0.000 0.443 41 I N 1.070 121.646 120.570 0.009 0.000 2.894 41 I HA 0.334 4.504 4.170 -0.000 0.000 0.302 41 I C -1.278 174.842 176.117 0.005 0.000 1.188 41 I CA -0.114 61.190 61.300 0.007 0.000 1.014 41 I CB 2.632 40.635 38.000 0.004 0.000 1.242 41 I HN 0.631 nan 8.210 nan 0.000 0.430 42 T N 6.242 120.799 114.554 0.004 0.000 2.824 42 T HA 0.572 4.922 4.350 -0.000 0.000 0.282 42 T C -0.546 174.155 174.700 0.002 0.000 0.993 42 T CA -0.627 61.475 62.100 0.003 0.000 0.967 42 T CB 0.440 69.310 68.868 0.003 0.000 0.960 42 T HN 0.286 nan 8.240 nan 0.000 0.441 43 I N 5.511 126.081 120.570 0.001 0.000 2.618 43 I HA 0.186 4.356 4.170 -0.000 0.000 0.284 43 I C 1.233 177.349 176.117 -0.002 0.000 1.146 43 I CA 0.187 61.486 61.300 -0.001 0.000 1.425 43 I CB 0.876 38.876 38.000 -0.001 0.000 1.383 43 I HN 0.675 nan 8.210 nan 0.000 0.562 44 K N 3.844 124.242 120.400 -0.003 0.000 2.399 44 K HA 0.134 4.454 4.320 -0.000 0.000 0.196 44 K C 1.085 177.682 176.600 -0.006 0.000 1.103 44 K CA 0.260 56.545 56.287 -0.004 0.000 0.986 44 K CB 1.050 33.548 32.500 -0.003 0.000 0.952 44 K HN 0.512 nan 8.250 nan 0.000 0.541 45 E N 0.412 120.607 120.200 -0.008 0.000 2.592 45 E HA 0.242 4.592 4.350 -0.000 0.000 0.184 45 E C -0.027 176.566 176.600 -0.011 0.000 1.056 45 E CA 0.619 57.013 56.400 -0.011 0.000 1.151 45 E CB 0.232 29.923 29.700 -0.016 0.000 1.435 45 E HN 0.081 nan 8.360 nan 0.000 0.496 46 A N 0.754 123.567 122.820 -0.012 0.000 2.861 46 A HA -0.230 4.090 4.320 -0.000 0.000 0.672 46 A C -0.200 177.376 177.584 -0.013 0.000 0.374 46 A CA 0.724 52.755 52.037 -0.011 0.000 0.264 46 A CB -0.907 18.089 19.000 -0.006 0.000 3.872 46 A HN 0.228 nan 8.150 nan 0.000 0.543 47 I N 1.201 121.764 120.570 -0.012 0.000 3.067 47 I HA 0.671 4.841 4.170 -0.000 0.000 0.312 47 I C -1.467 174.645 176.117 -0.008 0.000 1.073 47 I CA -1.781 59.511 61.300 -0.013 0.000 1.016 47 I CB 1.677 39.666 38.000 -0.020 0.000 1.227 47 I HN 0.440 nan 8.210 nan 0.000 0.456 48 P HA 0.047 nan 4.420 nan 0.000 0.220 48 P C 1.212 178.510 177.300 -0.002 0.000 1.152 48 P CA 0.764 63.861 63.100 -0.005 0.000 0.812 48 P CB 0.259 31.956 31.700 -0.006 0.000 0.792 49 R N 0.151 120.651 120.500 -0.001 0.000 1.616 49 R HA 0.255 4.595 4.340 -0.000 0.000 0.123 49 R C 0.586 176.889 176.300 0.004 0.000 1.531 49 R CA 1.423 57.525 56.100 0.002 0.000 1.791 49 R CB -1.095 29.207 30.300 0.004 0.000 0.943 49 R HN 0.185 nan 8.270 nan 0.000 0.574 50 G N 1.696 110.500 108.800 0.007 0.000 2.870 50 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.685 50 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.685 50 G C 0.277 175.183 174.900 0.010 0.000 1.556 50 G CA 0.258 45.364 45.100 0.010 0.000 1.042 50 G HN 0.433 nan 8.290 nan 0.000 0.592 51 K N -0.321 120.087 120.400 0.014 0.000 2.288 51 K HA 0.099 4.419 4.320 -0.000 0.000 0.201 51 K C 1.482 178.088 176.600 0.010 0.000 1.048 51 K CA 1.791 58.086 56.287 0.012 0.000 0.956 51 K CB -0.410 32.099 32.500 0.015 0.000 0.746 51 K HN 1.438 nan 8.250 nan 0.000 0.461 52 V N -1.251 118.669 119.914 0.009 0.000 3.001 52 V HA 0.593 4.713 4.120 -0.000 0.000 0.314 52 V C -0.887 175.210 176.094 0.004 0.000 1.099 52 V CA -1.116 61.188 62.300 0.006 0.000 0.989 52 V CB 2.136 33.963 31.823 0.007 0.000 1.040 52 V HN 0.172 nan 8.190 nan 0.000 0.434 53 K N 1.175 121.577 120.400 0.003 0.000 2.395 53 K HA 0.615 4.935 4.320 -0.000 0.000 0.245 53 K C -0.643 175.957 176.600 0.000 0.000 1.017 53 K CA -1.099 55.189 56.287 0.001 0.000 0.852 53 K CB 1.863 34.364 32.500 0.001 0.000 1.311 53 K HN 0.595 nan 8.250 nan 0.000 0.452 54 K N -0.006 120.393 120.400 -0.001 0.000 2.552 54 K HA -0.096 4.224 4.320 -0.000 0.000 0.276 54 K C 0.955 177.555 176.600 -0.000 0.000 0.960 54 K CA 1.780 58.067 56.287 -0.001 0.000 0.961 54 K CB -0.187 32.312 32.500 -0.002 0.000 0.902 54 K HN 1.010 nan 8.250 nan 0.000 0.515 55 G N 1.571 110.371 108.800 0.000 0.000 2.205 55 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.269 55 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.269 55 G C -0.142 174.759 174.900 0.002 0.000 0.977 55 G CA 0.687 45.787 45.100 0.001 0.000 0.652 55 G HN 0.651 nan 8.290 nan 0.000 0.539 56 D N -0.434 119.967 120.400 0.002 0.000 2.382 56 D HA 0.474 5.114 4.640 -0.000 0.000 0.245 56 D C 0.258 176.560 176.300 0.004 0.000 1.120 56 D CA 0.065 54.067 54.000 0.003 0.000 0.890 56 D CB 1.628 42.430 40.800 0.004 0.000 1.201 56 D HN 0.076 nan 8.370 nan 0.000 0.433 57 V N 4.319 124.236 119.914 0.004 0.000 2.378 57 V HA 0.535 4.655 4.120 -0.000 0.000 0.288 57 V C 0.187 176.285 176.094 0.007 0.000 1.016 57 V CA -0.348 61.955 62.300 0.005 0.000 0.840 57 V CB 0.665 32.491 31.823 0.004 0.000 0.994 57 V HN 0.418 nan 8.190 nan 0.000 0.431 58 L N 3.042 124.269 121.223 0.008 0.000 2.598 58 L HA 0.755 5.095 4.340 -0.000 0.000 0.246 58 L C -0.778 176.100 176.870 0.014 0.000 1.124 58 L CA -1.327 53.519 54.840 0.011 0.000 1.019 58 L CB 1.636 43.702 42.059 0.012 0.000 1.583 58 L HN 0.222 nan 8.230 nan 0.000 0.386 59 K N -0.008 120.403 120.400 0.019 0.000 2.211 59 K HA 0.926 5.246 4.320 -0.000 0.000 0.237 59 K C -0.984 175.626 176.600 0.018 0.000 1.002 59 K CA -0.645 55.656 56.287 0.024 0.000 0.885 59 K CB 2.073 34.595 32.500 0.038 0.000 1.136 59 K HN 0.802 nan 8.250 nan 0.000 0.448 60 A N 0.344 123.172 122.820 0.013 0.000 2.608 60 A HA 0.482 4.802 4.320 -0.000 0.000 0.292 60 A C -1.456 176.102 177.584 -0.043 0.000 1.066 60 A CA -0.758 51.269 52.037 -0.017 0.000 0.676 60 A CB 1.184 20.169 19.000 -0.024 0.000 1.277 60 A HN 0.294 nan 8.150 nan 0.000 0.413 61 V N 1.020 120.854 119.914 -0.133 0.000 2.439 61 V HA 0.455 4.574 4.120 -0.000 0.000 0.282 61 V C 0.341 176.336 176.094 -0.165 0.000 1.039 61 V CA -0.722 61.444 62.300 -0.222 0.000 0.913 61 V CB 1.238 32.698 31.823 -0.606 0.000 0.983 61 V HN 0.659 nan 8.190 nan 0.000 0.460 62 V N 4.982 124.835 119.914 -0.101 0.000 2.637 62 V HA 0.147 4.267 4.120 -0.000 0.000 0.296 62 V C 0.810 176.839 176.094 -0.110 0.000 1.046 62 V CA 0.332 62.586 62.300 -0.076 0.000 1.066 62 V CB 1.375 33.185 31.823 -0.020 0.000 0.968 62 V HN 0.729 nan 8.190 nan 0.000 0.483 63 V N 4.635 124.473 119.914 -0.127 0.000 3.431 63 V HA 0.321 4.441 4.120 -0.000 0.000 0.255 63 V C 0.607 176.573 176.094 -0.213 0.000 1.403 63 V CA 0.465 62.667 62.300 -0.163 0.000 1.101 63 V CB 0.558 32.265 31.823 -0.192 0.000 0.891 63 V HN 0.845 nan 8.190 nan 0.000 0.446 64 R N 0.154 120.513 120.500 -0.235 0.000 2.548 64 R HA 0.560 4.900 4.340 -0.000 0.000 0.280 64 R C -0.955 175.327 176.300 -0.029 0.000 1.061 64 R CA -0.001 55.869 56.100 -0.384 0.000 0.915 64 R CB 2.269 32.065 30.300 -0.840 0.000 1.210 64 R HN 0.330 nan 8.270 nan 0.000 0.442 65 T N -1.416 113.284 114.554 0.243 0.000 2.903 65 T HA 0.261 4.611 4.350 -0.000 0.000 0.299 65 T C 0.492 175.320 174.700 0.213 0.000 1.093 65 T CA -0.906 61.293 62.100 0.166 0.000 1.002 65 T CB 2.188 71.123 68.868 0.112 0.000 1.127 65 T HN 0.393 nan 8.240 nan 0.000 0.488 66 K N 0.815 121.282 120.400 0.112 0.000 2.217 66 K HA 0.183 4.503 4.320 -0.000 0.000 0.202 66 K C 1.847 178.467 176.600 0.032 0.000 1.051 66 K CA 1.003 57.337 56.287 0.078 0.000 0.952 66 K CB -0.373 32.154 32.500 0.045 0.000 0.736 66 K HN 0.473 nan 8.250 nan 0.000 0.453 67 K N -0.143 120.270 120.400 0.022 0.000 2.097 67 K HA 0.020 4.340 4.320 -0.000 0.000 0.205 67 K C 1.107 177.703 176.600 -0.008 0.000 1.050 67 K CA 1.152 57.434 56.287 -0.008 0.000 0.938 67 K CB -0.464 32.020 32.500 -0.026 0.000 0.718 67 K HN 0.386 nan 8.250 nan 0.000 0.442 68 G N -0.476 108.341 108.800 0.028 0.000 2.578 68 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.232 68 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.232 68 G C -0.810 174.099 174.900 0.016 0.000 1.176 68 G CA -0.245 44.851 45.100 -0.007 0.000 0.968 68 G HN 0.209 nan 8.290 nan 0.000 0.583 69 V N 0.800 120.702 119.914 -0.020 0.000 3.106 69 V HA 0.658 4.778 4.120 -0.000 0.000 0.280 69 V C 0.286 176.370 176.094 -0.017 0.000 1.525 69 V CA 0.136 62.437 62.300 0.001 0.000 0.999 69 V CB 1.929 33.767 31.823 0.026 0.000 1.186 69 V HN 1.068 nan 8.190 nan 0.000 0.448 70 R N 1.942 122.441 120.500 -0.002 0.000 3.199 70 R HA 0.498 4.838 4.340 -0.000 0.000 0.158 70 R C 0.957 177.258 176.300 0.001 0.000 1.302 70 R CA 0.130 56.226 56.100 -0.007 0.000 1.139 70 R CB -0.043 30.254 30.300 -0.004 0.000 1.304 70 R HN 0.707 nan 8.270 nan 0.000 0.483 71 R N -0.293 120.213 120.500 0.009 0.000 1.186 71 R HA -0.130 4.210 4.340 -0.000 0.000 0.013 71 R C -1.869 174.437 176.300 0.010 0.000 0.961 71 R CA 1.937 58.046 56.100 0.014 0.000 1.987 71 R CB -2.808 27.503 30.300 0.018 0.000 0.120 71 R HN 0.438 nan 8.270 nan 0.000 0.732 72 P HA 0.332 nan 4.420 nan 0.000 0.306 72 P C -0.510 176.791 177.300 0.001 0.000 1.210 72 P CA 0.453 63.556 63.100 0.005 0.000 1.021 72 P CB 1.518 33.221 31.700 0.006 0.000 1.435 73 D N -1.036 119.364 120.400 0.001 0.000 2.550 73 D HA -0.316 4.324 4.640 -0.000 0.000 0.169 73 D C 0.880 177.177 176.300 -0.004 0.000 1.466 73 D CA 3.339 57.338 54.000 -0.002 0.000 1.315 73 D CB -1.631 39.167 40.800 -0.002 0.000 1.201 73 D HN 1.026 nan 8.370 nan 0.000 0.420 74 G N -0.908 107.888 108.800 -0.006 0.000 2.428 74 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.199 74 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.199 74 G C 0.399 175.291 174.900 -0.014 0.000 1.005 74 G CA 0.808 45.903 45.100 -0.008 0.000 0.671 74 G HN 0.780 nan 8.290 nan 0.000 0.485 75 S N -0.629 115.061 115.700 -0.016 0.000 2.592 75 S HA 0.521 4.991 4.470 -0.000 0.000 0.256 75 S C 0.131 174.713 174.600 -0.031 0.000 1.369 75 S CA 0.778 58.964 58.200 -0.024 0.000 0.984 75 S CB 1.572 64.758 63.200 -0.023 0.000 0.919 75 S HN 1.124 nan 8.310 nan 0.000 0.576 76 V N 1.188 121.074 119.914 -0.046 0.000 2.891 76 V HA 0.389 4.508 4.120 -0.000 0.000 0.304 76 V C -1.202 174.830 176.094 -0.103 0.000 1.171 76 V CA -0.579 61.683 62.300 -0.063 0.000 0.943 76 V CB 1.775 33.562 31.823 -0.059 0.000 1.037 76 V HN 0.657 nan 8.190 nan 0.000 0.427 77 I N 4.424 124.908 120.570 -0.144 0.000 2.377 77 I HA 0.619 4.789 4.170 -0.000 0.000 0.293 77 I C 0.293 176.189 176.117 -0.370 0.000 0.987 77 I CA -0.179 60.958 61.300 -0.272 0.000 1.185 77 I CB 1.511 39.304 38.000 -0.344 0.000 1.341 77 I HN 0.510 nan 8.210 nan 0.000 0.455 78 R N 5.050 125.306 120.500 -0.408 0.000 2.787 78 R HA 0.733 5.073 4.340 -0.000 0.000 0.271 78 R C -1.338 174.610 176.300 -0.587 0.000 0.993 78 R CA -0.808 55.069 56.100 -0.372 0.000 0.993 78 R CB 1.670 31.874 30.300 -0.161 0.000 1.155 78 R HN 0.303 nan 8.270 nan 0.000 0.486 79 F N -0.434 119.512 119.950 -0.007 0.000 2.556 79 F HA 0.223 4.750 4.527 -0.000 0.000 0.327 79 F C 0.944 176.740 175.800 -0.006 0.000 1.059 79 F CA -0.765 57.232 58.000 -0.005 0.000 0.953 79 F CB 1.579 40.576 39.000 -0.004 0.000 1.227 79 F HN 0.454 nan 8.300 nan 0.000 0.478 80 D N 0.544 121.064 120.400 0.201 0.000 2.363 80 D HA 0.200 4.840 4.640 -0.000 0.000 0.220 80 D C 0.568 176.918 176.300 0.083 0.000 0.994 80 D CA 0.663 54.724 54.000 0.101 0.000 0.890 80 D CB 0.239 41.083 40.800 0.073 0.000 0.906 80 D HN 0.626 nan 8.370 nan 0.000 0.530 81 G N -0.908 107.955 108.800 0.105 0.000 2.682 81 G HA2 0.341 4.300 3.960 -0.000 0.000 0.290 81 G HA3 0.341 4.300 3.960 -0.000 0.000 0.290 81 G C -1.129 173.799 174.900 0.046 0.000 1.425 81 G CA -0.788 44.345 45.100 0.055 0.000 0.807 81 G HN -0.159 nan 8.290 nan 0.000 0.482 82 N N 0.077 118.787 118.700 0.017 0.000 2.430 82 N HA 0.680 5.420 4.740 -0.000 0.000 0.292 82 N C -0.532 174.959 175.510 -0.032 0.000 1.051 82 N CA -0.060 52.990 53.050 0.001 0.000 0.917 82 N CB 2.013 40.506 38.487 0.009 0.000 1.164 82 N HN 0.885 nan 8.380 nan 0.000 0.484 83 A N 0.694 123.478 122.820 -0.061 0.000 2.488 83 A HA 0.606 4.926 4.320 -0.000 0.000 0.295 83 A C -0.255 177.275 177.584 -0.089 0.000 1.045 83 A CA -0.761 51.228 52.037 -0.080 0.000 0.703 83 A CB 0.213 19.143 19.000 -0.116 0.000 1.271 83 A HN 0.817 nan 8.150 nan 0.000 0.400 84 C N -0.210 119.048 119.300 -0.070 0.000 3.017 84 C HA 0.968 5.428 4.460 -0.000 0.000 0.380 84 C C -0.487 174.458 174.990 -0.073 0.000 1.583 84 C CA -0.890 58.080 59.018 -0.081 0.000 1.616 84 C CB 1.053 28.758 27.740 -0.059 0.000 2.145 84 C HN 0.933 nan 8.230 nan 0.000 0.466 85 V N 1.794 121.655 119.914 -0.087 0.000 2.568 85 V HA 0.293 4.413 4.120 -0.000 0.000 0.276 85 V C -0.278 175.781 176.094 -0.058 0.000 1.002 85 V CA -0.119 62.136 62.300 -0.074 0.000 0.879 85 V CB 1.026 32.776 31.823 -0.122 0.000 1.040 85 V HN 0.834 nan 8.190 nan 0.000 0.457 86 L N 5.438 126.647 121.223 -0.023 0.000 2.653 86 L HA 0.083 4.423 4.340 -0.000 0.000 0.288 86 L C -0.272 176.598 176.870 0.000 0.000 1.243 86 L CA 0.904 55.739 54.840 -0.008 0.000 0.906 86 L CB -0.050 42.011 42.059 0.004 0.000 1.154 86 L HN 0.450 nan 8.230 nan 0.000 0.498 87 L N 2.764 123.995 121.223 0.013 0.000 2.323 87 L HA 0.426 4.765 4.340 -0.000 0.000 0.265 87 L C 0.070 176.961 176.870 0.035 0.000 1.012 87 L CA -0.826 54.037 54.840 0.038 0.000 0.820 87 L CB 1.792 43.894 42.059 0.070 0.000 1.334 87 L HN 0.501 nan 8.230 nan 0.000 0.427 88 N N 0.324 119.048 118.700 0.039 0.000 2.453 88 N HA 0.002 4.742 4.740 -0.000 0.000 0.253 88 N C 0.514 176.042 175.510 0.031 0.000 1.252 88 N CA 0.460 53.528 53.050 0.030 0.000 0.917 88 N CB 0.605 39.109 38.487 0.027 0.000 1.117 88 N HN 0.607 nan 8.380 nan 0.000 0.442 89 N N 0.753 119.467 118.700 0.022 0.000 2.171 89 N HA 0.002 4.742 4.740 -0.000 0.000 0.184 89 N C 0.396 175.918 175.510 0.019 0.000 1.021 89 N CA 0.566 53.628 53.050 0.020 0.000 0.854 89 N CB 0.099 38.594 38.487 0.014 0.000 0.994 89 N HN 0.542 nan 8.380 nan 0.000 0.426 90 N N -0.645 118.065 118.700 0.016 0.000 2.353 90 N HA 0.081 4.821 4.740 -0.000 0.000 0.185 90 N C -0.227 175.291 175.510 0.012 0.000 1.098 90 N CA 0.482 53.539 53.050 0.012 0.000 0.872 90 N CB 0.863 39.355 38.487 0.008 0.000 0.970 90 N HN 0.046 nan 8.380 nan 0.000 0.467 91 S N 0.245 115.955 115.700 0.018 0.000 3.082 91 S HA 0.110 4.580 4.470 -0.000 0.000 0.253 91 S C 0.137 174.754 174.600 0.028 0.000 0.961 91 S CA -0.465 57.745 58.200 0.017 0.000 1.129 91 S CB 1.343 64.552 63.200 0.014 0.000 1.083 91 S HN 0.096 nan 8.310 nan 0.000 0.605 92 E N 1.630 121.855 120.200 0.042 0.000 3.574 92 E HA -0.298 4.052 4.350 -0.000 0.000 0.379 92 E C 0.205 176.857 176.600 0.088 0.000 1.582 92 E CA 1.391 57.839 56.400 0.080 0.000 1.849 92 E CB -0.891 28.863 29.700 0.090 0.000 1.717 92 E HN 0.500 nan 8.360 nan 0.000 0.433 93 Q N 0.087 119.968 119.800 0.134 0.000 3.213 93 Q HA -0.120 4.219 4.340 -0.000 0.000 0.028 93 Q C -2.595 173.460 176.000 0.092 0.000 1.698 93 Q CA 1.142 57.014 55.803 0.116 0.000 0.249 93 Q CB -0.215 28.558 28.738 0.059 0.000 0.584 93 Q HN 0.290 nan 8.270 nan 0.000 0.322 94 P HA 0.088 nan 4.420 nan 0.000 0.280 94 P C 0.163 177.480 177.300 0.028 0.000 1.244 94 P CA -0.275 62.850 63.100 0.043 0.000 0.784 94 P CB 0.814 32.529 31.700 0.024 0.000 0.913 95 I N 3.095 123.678 120.570 0.022 0.000 2.480 95 I HA 0.128 4.298 4.170 -0.000 0.000 0.251 95 I C 1.290 177.417 176.117 0.016 0.000 1.124 95 I CA 0.686 61.997 61.300 0.019 0.000 1.444 95 I CB -1.048 36.963 38.000 0.018 0.000 1.098 95 I HN 0.416 nan 8.210 nan 0.000 0.428 96 G N -0.531 108.278 108.800 0.017 0.000 2.732 96 G HA2 0.202 4.162 3.960 -0.000 0.000 0.244 96 G HA3 0.202 4.162 3.960 -0.000 0.000 0.244 96 G C 0.794 175.694 174.900 0.001 0.000 1.226 96 G CA 0.567 45.679 45.100 0.019 0.000 0.860 96 G HN 0.434 nan 8.290 nan 0.000 0.583 97 T N -3.188 111.361 114.554 -0.007 0.000 2.958 97 T HA 0.324 4.674 4.350 -0.000 0.000 0.256 97 T C 0.820 175.477 174.700 -0.072 0.000 0.983 97 T CA -0.214 61.870 62.100 -0.026 0.000 0.924 97 T CB 0.455 69.318 68.868 -0.009 0.000 1.136 97 T HN 0.366 nan 8.240 nan 0.000 0.506 98 R N 0.185 120.612 120.500 -0.121 0.000 2.854 98 R HA 0.776 5.116 4.340 -0.000 0.000 0.271 98 R C -1.448 174.572 176.300 -0.467 0.000 0.994 98 R CA -1.007 54.919 56.100 -0.290 0.000 0.945 98 R CB 1.356 31.457 30.300 -0.331 0.000 1.194 98 R HN 0.170 nan 8.270 nan 0.000 0.476 99 I N 0.904 121.097 120.570 -0.627 0.000 2.740 99 I HA 0.518 4.688 4.170 -0.000 0.000 0.303 99 I C -0.933 174.674 176.117 -0.850 0.000 1.044 99 I CA -0.951 60.004 61.300 -0.576 0.000 1.064 99 I CB 1.492 39.339 38.000 -0.254 0.000 1.249 99 I HN 0.405 nan 8.210 nan 0.000 0.433 100 F N 2.334 122.254 119.950 -0.051 0.000 2.576 100 F HA 0.770 5.297 4.527 -0.000 0.000 0.313 100 F C 0.725 176.484 175.800 -0.068 0.000 1.078 100 F CA -0.595 57.376 58.000 -0.049 0.000 0.921 100 F CB 1.771 40.745 39.000 -0.043 0.000 1.232 100 F HN 0.707 nan 8.300 nan 0.000 0.459 101 G N 2.060 110.939 108.800 0.132 0.000 2.814 101 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.677 101 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.677 101 G C -3.204 171.684 174.900 -0.020 0.000 1.429 101 G CA -1.258 43.861 45.100 0.031 0.000 0.868 101 G HN 0.518 nan 8.290 nan 0.000 0.553 102 P HA 0.634 nan 4.420 nan 0.000 0.279 102 P C 0.120 177.365 177.300 -0.092 0.000 1.252 102 P CA 0.160 63.259 63.100 -0.002 0.000 0.811 102 P CB 1.723 33.492 31.700 0.115 0.000 1.035 103 V N -2.259 117.639 119.914 -0.027 0.000 3.167 103 V HA 0.843 4.963 4.120 -0.000 0.000 0.310 103 V C -0.352 175.788 176.094 0.077 0.000 1.207 103 V CA -0.868 61.402 62.300 -0.050 0.000 1.059 103 V CB 1.284 33.063 31.823 -0.073 0.000 1.079 103 V HN 0.739 nan 8.190 nan 0.000 0.446 104 T N -0.387 114.223 114.554 0.093 0.000 2.895 104 T HA 0.474 4.824 4.350 -0.000 0.000 0.283 104 T C 1.055 175.804 174.700 0.081 0.000 1.014 104 T CA -0.298 61.880 62.100 0.131 0.000 1.037 104 T CB 1.703 70.681 68.868 0.183 0.000 1.006 104 T HN 1.142 nan 8.240 nan 0.000 0.468 105 R N 1.711 122.254 120.500 0.072 0.000 2.170 105 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 105 R C 0.967 177.305 176.300 0.063 0.000 1.145 105 R CA 1.510 57.644 56.100 0.057 0.000 0.984 105 R CB -1.313 29.015 30.300 0.046 0.000 0.869 105 R HN 0.762 nan 8.270 nan 0.000 0.455 106 E N 0.914 121.156 120.200 0.070 0.000 2.339 106 E HA -0.109 4.241 4.350 -0.000 0.000 0.201 106 E C 1.280 177.939 176.600 0.098 0.000 1.015 106 E CA 0.642 57.088 56.400 0.076 0.000 0.841 106 E CB -0.180 29.566 29.700 0.077 0.000 0.754 106 E HN 0.129 nan 8.360 nan 0.000 0.508 107 L N -0.139 121.143 121.223 0.097 0.000 2.610 107 L HA 0.014 4.354 4.340 -0.000 0.000 0.232 107 L C 1.325 178.296 176.870 0.170 0.000 1.149 107 L CA 0.774 55.702 54.840 0.147 0.000 0.872 107 L CB -0.441 41.667 42.059 0.082 0.000 0.992 107 L HN -0.081 nan 8.230 nan 0.000 0.447 108 R N -0.478 120.085 120.500 0.106 0.000 2.514 108 R HA 0.049 4.389 4.340 -0.000 0.000 0.216 108 R C 0.400 176.735 176.300 0.059 0.000 1.295 108 R CA 0.009 56.154 56.100 0.075 0.000 1.246 108 R CB -0.465 29.864 30.300 0.049 0.000 1.057 108 R HN 0.172 nan 8.270 nan 0.000 0.490 109 S N 0.987 116.740 115.700 0.088 0.000 2.549 109 S HA 0.007 4.477 4.470 -0.000 0.000 0.279 109 S C 0.853 175.402 174.600 -0.085 0.000 1.321 109 S CA -0.711 57.484 58.200 -0.008 0.000 1.054 109 S CB 1.188 64.371 63.200 -0.028 0.000 0.899 109 S HN 0.310 nan 8.310 nan 0.000 0.497 110 E N 2.958 123.088 120.200 -0.117 0.000 2.086 110 E HA -0.229 4.121 4.350 -0.000 0.000 0.205 110 E C 1.844 178.349 176.600 -0.158 0.000 1.027 110 E CA 1.394 57.728 56.400 -0.109 0.000 0.830 110 E CB -0.259 29.379 29.700 -0.102 0.000 0.751 110 E HN 0.748 nan 8.360 nan 0.000 0.456 111 K N 0.108 120.304 120.400 -0.339 0.000 2.555 111 K HA -0.051 4.269 4.320 -0.000 0.000 0.193 111 K C 0.956 177.376 176.600 -0.300 0.000 1.032 111 K CA 0.692 56.743 56.287 -0.393 0.000 1.004 111 K CB -0.229 31.946 32.500 -0.542 0.000 0.804 111 K HN 0.193 nan 8.250 nan 0.000 0.496 112 F N -0.052 119.896 119.950 -0.004 0.000 2.764 112 F HA 0.213 4.740 4.527 -0.000 0.000 0.310 112 F C 1.547 177.342 175.800 -0.009 0.000 1.124 112 F CA -1.052 56.944 58.000 -0.007 0.000 1.252 112 F CB 0.436 39.434 39.000 -0.004 0.000 1.010 112 F HN -0.150 nan 8.300 nan 0.000 0.518 113 M N 1.384 121.062 119.600 0.129 0.000 2.084 113 M HA -0.194 4.286 4.480 -0.000 0.000 0.259 113 M C 2.425 178.762 176.300 0.063 0.000 1.072 113 M CA 1.959 57.303 55.300 0.074 0.000 1.107 113 M CB -0.450 32.171 32.600 0.034 0.000 1.299 113 M HN 0.049 nan 8.290 nan 0.000 0.413 114 K N -0.166 120.268 120.400 0.056 0.000 2.163 114 K HA -0.219 4.100 4.320 -0.000 0.000 0.210 114 K C 1.775 178.386 176.600 0.018 0.000 1.048 114 K CA 1.916 58.221 56.287 0.031 0.000 0.928 114 K CB -0.518 32.001 32.500 0.032 0.000 0.716 114 K HN 0.475 nan 8.250 nan 0.000 0.459 115 I N 0.466 121.062 120.570 0.044 0.000 2.252 115 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 115 I C 1.953 178.062 176.117 -0.013 0.000 1.102 115 I CA 1.261 62.560 61.300 -0.001 0.000 1.385 115 I CB -0.256 37.735 38.000 -0.016 0.000 1.064 115 I HN 0.273 nan 8.210 nan 0.000 0.414 116 I N -1.485 119.096 120.570 0.018 0.000 2.286 116 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 116 I C 2.470 178.583 176.117 -0.005 0.000 1.104 116 I CA 1.310 62.615 61.300 0.009 0.000 1.397 116 I CB -1.031 36.986 38.000 0.029 0.000 1.072 116 I HN -0.090 nan 8.210 nan 0.000 0.417 117 S N 1.288 116.986 115.700 -0.003 0.000 2.370 117 S HA -0.027 4.442 4.470 -0.000 0.000 0.226 117 S C 1.332 175.915 174.600 -0.029 0.000 1.033 117 S CA 1.076 59.270 58.200 -0.011 0.000 1.011 117 S CB -0.566 62.630 63.200 -0.007 0.000 0.852 117 S HN 0.236 nan 8.310 nan 0.000 0.457 118 L N 0.897 122.093 121.223 -0.045 0.000 2.491 118 L HA 0.402 4.742 4.340 -0.000 0.000 0.158 118 L C 0.866 177.688 176.870 -0.079 0.000 1.029 118 L CA 0.942 55.735 54.840 -0.078 0.000 1.656 118 L CB -1.239 40.752 42.059 -0.113 0.000 2.075 118 L HN 0.395 nan 8.230 nan 0.000 0.484 119 A N -0.895 121.855 122.820 -0.117 0.000 1.563 119 A HA -0.075 4.245 4.320 -0.000 0.000 0.268 119 A C -1.400 176.151 177.584 -0.055 0.000 1.078 119 A CA 0.023 52.005 52.037 -0.091 0.000 0.560 119 A CB -1.805 17.157 19.000 -0.064 0.000 1.588 119 A HN 0.551 nan 8.150 nan 0.000 0.222 120 P HA -0.125 nan 4.420 nan 0.000 0.217 120 P C 0.599 177.899 177.300 0.000 0.000 1.151 120 P CA 1.934 65.024 63.100 -0.016 0.000 0.849 120 P CB 0.305 32.007 31.700 0.003 0.000 0.787 121 E N -2.138 118.067 120.200 0.007 0.000 2.446 121 E HA 0.373 4.723 4.350 -0.000 0.000 0.276 121 E C -0.541 176.080 176.600 0.035 0.000 0.969 121 E CA -1.063 55.352 56.400 0.026 0.000 0.800 121 E CB 2.526 32.252 29.700 0.043 0.000 1.341 121 E HN -0.331 nan 8.360 nan 0.000 0.460 122 V N 0.000 119.940 119.914 0.044 0.000 2.409 122 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 122 V CA 0.000 62.330 62.300 0.051 0.000 1.235 122 V CB 0.000 31.872 31.823 0.081 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556