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 2fyd_1_C DATA FIRST_RESID 1 DATA SEQUENCE TELTKcKVSH AIKDIDGYQG ISLLEWAcVL FHTSGYDTQA VVNDNGSTEY DATA SEQUENCE GLFQISDRFW cKSSEFPESE NIcGIScDKL LDDELDDDIA cAKKILAIKG DATA SEQUENCE IDYWKAYKPM cSEKLEQWRc EKP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.729 174.700 0.048 0.000 1.109 1 T CA 0.000 62.123 62.100 0.038 0.000 1.349 1 T CB 0.000 68.886 68.868 0.031 0.000 0.612 2 E N 2.745 122.978 120.200 0.055 0.000 1.996 2 E HA 0.347 4.696 4.350 -0.003 0.000 0.280 2 E C 0.034 176.686 176.600 0.086 0.000 1.092 2 E CA -0.307 56.142 56.400 0.081 0.000 0.862 2 E CB 0.714 30.462 29.700 0.080 0.000 1.066 2 E HN 0.379 nan 8.360 nan 0.000 0.396 3 L N 2.014 123.289 121.223 0.087 0.000 2.468 3 L HA 0.261 4.600 4.340 -0.003 0.000 0.254 3 L C 1.123 178.013 176.870 0.034 0.000 1.171 3 L CA -0.474 54.381 54.840 0.024 0.000 0.809 3 L CB 0.527 42.552 42.059 -0.056 0.000 1.155 3 L HN 0.494 nan 8.230 nan 0.000 0.473 4 T N -3.160 111.363 114.554 -0.052 0.000 2.927 4 T HA 0.206 4.554 4.350 -0.003 0.000 0.281 4 T C 0.763 175.291 174.700 -0.286 0.000 0.998 4 T CA -0.830 61.245 62.100 -0.042 0.000 1.019 4 T CB 1.811 70.669 68.868 -0.016 0.000 1.061 4 T HN 0.634 nan 8.240 nan 0.000 0.518 5 K N -0.239 120.050 120.400 -0.184 0.000 2.044 5 K HA -0.147 4.171 4.320 -0.003 0.000 0.210 5 K C 2.156 178.590 176.600 -0.276 0.000 1.049 5 K CA 1.848 57.973 56.287 -0.270 0.000 0.927 5 K CB -0.640 31.918 32.500 0.097 0.000 0.713 5 K HN 0.742 nan 8.250 nan 0.000 0.443 6 c N 1.023 119.504 118.600 -0.198 0.000 2.429 6 c HA -0.059 4.509 4.570 -0.003 0.000 0.277 6 c C 2.462 176.320 174.090 -0.388 0.000 1.262 6 c CA 0.867 57.012 56.329 -0.306 0.000 1.733 6 c CB -0.610 41.811 42.510 -0.149 0.000 2.010 6 c HN 0.534 nan 8.230 nan 0.000 0.483 7 K N 0.410 120.695 120.400 -0.192 0.000 2.032 7 K HA -0.156 4.162 4.320 -0.003 0.000 0.209 7 K C 1.891 178.390 176.600 -0.168 0.000 1.048 7 K CA 1.486 57.712 56.287 -0.101 0.000 0.927 7 K CB -0.437 32.022 32.500 -0.068 0.000 0.712 7 K HN 0.352 nan 8.250 nan 0.000 0.441 8 V N 1.251 120.991 119.914 -0.289 0.000 2.287 8 V HA -0.270 3.849 4.120 -0.003 0.000 0.248 8 V C 2.208 178.162 176.094 -0.232 0.000 1.053 8 V CA 1.973 64.091 62.300 -0.304 0.000 1.027 8 V CB -0.478 31.023 31.823 -0.536 0.000 0.646 8 V HN 0.284 nan 8.190 nan 0.000 0.447 9 S N -1.153 114.382 115.700 -0.274 0.000 2.383 9 S HA -0.226 4.243 4.470 -0.003 0.000 0.229 9 S C 1.870 176.382 174.600 -0.145 0.000 1.030 9 S CA 1.515 59.588 58.200 -0.212 0.000 1.002 9 S CB -0.435 62.615 63.200 -0.250 0.000 0.829 9 S HN 0.676 nan 8.310 nan 0.000 0.467 10 H N 1.182 120.221 119.070 -0.051 0.000 2.363 10 H HA 0.207 4.761 4.556 -0.003 0.000 0.301 10 H C 2.490 177.790 175.328 -0.047 0.000 1.074 10 H CA 1.077 57.101 56.048 -0.039 0.000 1.354 10 H CB -0.897 28.845 29.762 -0.035 0.000 1.397 10 H HN 0.432 nan 8.280 nan 0.000 0.516 11 A N 1.568 124.417 122.820 0.049 0.000 1.933 11 A HA -0.099 4.220 4.320 -0.003 0.000 0.218 11 A C 2.258 179.827 177.584 -0.025 0.000 1.175 11 A CA 1.600 53.638 52.037 0.002 0.000 0.628 11 A CB -0.805 18.179 19.000 -0.026 0.000 0.814 11 A HN 0.519 nan 8.150 nan 0.000 0.444 12 I N -5.008 115.529 120.570 -0.054 0.000 3.904 12 I HA 0.178 4.346 4.170 -0.003 0.000 0.333 12 I C 0.998 177.072 176.117 -0.072 0.000 1.361 12 I CA -0.079 61.170 61.300 -0.085 0.000 1.116 12 I CB 0.146 38.056 38.000 -0.151 0.000 1.028 12 I HN -0.133 nan 8.210 nan 0.000 0.398 13 K N 1.642 122.030 120.400 -0.020 0.000 2.218 13 K HA -0.182 4.136 4.320 -0.003 0.000 0.205 13 K C 1.061 177.658 176.600 -0.005 0.000 1.046 13 K CA 1.410 57.703 56.287 0.009 0.000 0.933 13 K CB -0.318 32.208 32.500 0.045 0.000 0.728 13 K HN 0.526 nan 8.250 nan 0.000 0.454 14 D N 0.939 121.317 120.400 -0.037 0.000 2.117 14 D HA -0.103 4.535 4.640 -0.003 0.000 0.198 14 D C 1.801 178.067 176.300 -0.058 0.000 0.982 14 D CA 0.505 54.477 54.000 -0.047 0.000 0.828 14 D CB -0.188 40.567 40.800 -0.076 0.000 0.967 14 D HN 0.163 nan 8.370 nan 0.000 0.464 15 I N 1.140 121.641 120.570 -0.115 0.000 2.953 15 I HA -0.189 3.979 4.170 -0.003 0.000 0.271 15 I C 0.187 176.342 176.117 0.065 0.000 1.286 15 I CA 0.250 61.468 61.300 -0.136 0.000 1.449 15 I CB 0.014 37.815 38.000 -0.332 0.000 1.086 15 I HN -0.167 nan 8.210 nan 0.000 0.483 16 D N 0.629 121.077 120.400 0.081 0.000 2.487 16 D HA 0.116 4.754 4.640 -0.003 0.000 0.243 16 D C 1.182 177.581 176.300 0.166 0.000 1.154 16 D CA 1.338 55.427 54.000 0.148 0.000 0.876 16 D CB 0.612 41.473 40.800 0.102 0.000 1.161 16 D HN 0.426 nan 8.370 nan 0.000 0.478 17 G N 3.262 112.169 108.800 0.179 0.000 2.267 17 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.257 17 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.257 17 G C 0.409 175.397 174.900 0.147 0.000 0.998 17 G CA 0.430 45.610 45.100 0.133 0.000 0.620 17 G HN 0.629 nan 8.290 nan 0.000 0.529 18 Y N 1.536 121.882 120.300 0.077 0.000 2.804 18 Y HA 0.273 4.822 4.550 -0.002 0.000 0.338 18 Y C 1.366 177.307 175.900 0.067 0.000 1.252 18 Y CA 1.610 59.749 58.100 0.065 0.000 1.576 18 Y CB 0.271 38.769 38.460 0.064 0.000 1.223 18 Y HN 0.620 nan 8.280 nan 0.000 0.536 19 Q N 4.119 123.704 119.800 -0.357 0.000 2.452 19 Q HA -0.245 4.094 4.340 -0.003 0.000 0.248 19 Q C 0.880 176.824 176.000 -0.092 0.000 0.874 19 Q CA 1.729 57.385 55.803 -0.246 0.000 1.208 19 Q CB -1.488 27.127 28.738 -0.205 0.000 1.569 19 Q HN 1.534 nan 8.270 nan 0.000 0.579 20 G N -1.676 107.097 108.800 -0.046 0.000 2.179 20 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.260 20 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.260 20 G C -0.020 174.870 174.900 -0.016 0.000 0.977 20 G CA 0.065 45.154 45.100 -0.019 0.000 0.641 20 G HN 0.454 nan 8.290 nan 0.000 0.533 21 I N 2.400 122.958 120.570 -0.021 0.000 2.342 21 I HA 0.465 4.633 4.170 -0.003 0.000 0.291 21 I C 1.204 177.340 176.117 0.031 0.000 1.010 21 I CA -0.608 60.627 61.300 -0.109 0.000 1.308 21 I CB 0.802 38.598 38.000 -0.339 0.000 1.400 21 I HN 0.390 nan 8.210 nan 0.000 0.488 22 S N 6.230 121.942 115.700 0.019 0.000 2.669 22 S HA 0.470 4.939 4.470 -0.003 0.000 0.270 22 S C 1.163 175.867 174.600 0.173 0.000 1.225 22 S CA -0.749 57.513 58.200 0.104 0.000 0.991 22 S CB 1.370 64.617 63.200 0.078 0.000 0.987 22 S HN 0.534 nan 8.310 nan 0.000 0.552 23 L N 0.372 121.706 121.223 0.184 0.000 2.131 23 L HA -0.074 4.264 4.340 -0.003 0.000 0.210 23 L C 2.273 179.243 176.870 0.166 0.000 1.092 23 L CA 0.970 55.929 54.840 0.197 0.000 0.759 23 L CB -0.706 41.429 42.059 0.126 0.000 0.903 23 L HN 0.692 nan 8.230 nan 0.000 0.435 24 L N -0.598 120.707 121.223 0.136 0.000 2.056 24 L HA -0.191 4.147 4.340 -0.003 0.000 0.207 24 L C 2.451 179.361 176.870 0.066 0.000 1.078 24 L CA 1.341 56.275 54.840 0.157 0.000 0.749 24 L CB -0.554 41.607 42.059 0.170 0.000 0.901 24 L HN 0.285 nan 8.230 nan 0.000 0.433 25 E N -0.565 119.646 120.200 0.018 0.000 2.110 25 E HA -0.243 4.105 4.350 -0.003 0.000 0.193 25 E C 2.083 178.578 176.600 -0.174 0.000 0.988 25 E CA 1.533 57.882 56.400 -0.084 0.000 0.804 25 E CB -0.162 29.497 29.700 -0.069 0.000 0.745 25 E HN 0.479 nan 8.360 nan 0.000 0.458 26 W N 0.679 121.922 121.300 -0.095 0.000 2.381 26 W HA -0.110 4.549 4.660 -0.001 0.000 0.301 26 W C 2.577 178.999 176.519 -0.163 0.000 1.205 26 W CA 0.838 58.090 57.345 -0.154 0.000 1.285 26 W CB -0.062 29.322 29.460 -0.127 0.000 1.133 26 W HN 0.079 nan 8.180 nan 0.000 0.521 27 A N -0.809 122.086 122.820 0.124 0.000 1.933 27 A HA -0.280 4.039 4.320 -0.003 0.000 0.218 27 A C 1.878 179.351 177.584 -0.186 0.000 1.175 27 A CA 1.756 53.867 52.037 0.123 0.000 0.628 27 A CB -1.513 17.636 19.000 0.248 0.000 0.814 27 A HN 0.463 nan 8.150 nan 0.000 0.444 28 c N -1.122 117.035 118.600 -0.737 0.000 2.462 28 c HA -0.049 4.519 4.570 -0.003 0.000 0.278 28 c C 2.669 176.434 174.090 -0.542 0.000 1.253 28 c CA 1.311 56.709 56.329 -1.551 0.000 1.713 28 c CB -1.373 40.275 42.510 -1.437 0.000 2.049 28 c HN 0.413 nan 8.230 nan 0.000 0.477 29 V N 1.495 121.269 119.914 -0.234 0.000 2.287 29 V HA -0.238 3.880 4.120 -0.003 0.000 0.248 29 V C 2.473 178.588 176.094 0.034 0.000 1.053 29 V CA 2.455 64.737 62.300 -0.030 0.000 1.027 29 V CB -0.700 31.050 31.823 -0.123 0.000 0.646 29 V HN 0.617 nan 8.190 nan 0.000 0.447 30 L N -1.419 119.828 121.223 0.040 0.000 2.141 30 L HA -0.146 4.192 4.340 -0.003 0.000 0.209 30 L C 2.342 179.163 176.870 -0.083 0.000 1.094 30 L CA 1.491 56.353 54.840 0.037 0.000 0.763 30 L CB -0.595 41.486 42.059 0.036 0.000 0.908 30 L HN 0.378 nan 8.230 nan 0.000 0.437 31 F N 0.354 120.081 119.950 -0.371 0.000 2.146 31 F HA -0.206 4.320 4.527 -0.003 0.000 0.298 31 F C 2.691 178.216 175.800 -0.458 0.000 1.096 31 F CA 1.604 59.122 58.000 -0.803 0.000 1.275 31 F CB -0.221 38.278 39.000 -0.835 0.000 1.008 31 F HN 0.123 nan 8.300 nan 0.000 0.480 32 H N -1.174 117.780 119.070 -0.193 0.000 2.529 32 H HA 0.025 4.580 4.556 -0.003 0.000 0.277 32 H C 2.047 177.292 175.328 -0.139 0.000 0.999 32 H CA 1.474 57.431 56.048 -0.150 0.000 1.256 32 H CB -0.405 29.370 29.762 0.021 0.000 1.402 32 H HN 0.290 nan 8.280 nan 0.000 0.566 33 T N -0.114 114.443 114.554 0.005 0.000 2.852 33 T HA -0.065 4.283 4.350 -0.003 0.000 0.256 33 T C 1.922 176.614 174.700 -0.012 0.000 1.038 33 T CA 1.528 63.671 62.100 0.072 0.000 1.141 33 T CB 0.070 69.076 68.868 0.230 0.000 0.869 33 T HN 0.438 nan 8.240 nan 0.000 0.439 34 S N -0.723 114.917 115.700 -0.100 0.000 2.847 34 S HA 0.455 4.923 4.470 -0.003 0.000 0.254 34 S C 1.493 175.966 174.600 -0.212 0.000 1.039 34 S CA 0.492 58.631 58.200 -0.102 0.000 1.113 34 S CB 0.382 63.574 63.200 -0.013 0.000 1.092 34 S HN 0.637 nan 8.310 nan 0.000 0.620 35 G N 1.261 109.767 108.800 -0.489 0.000 2.203 35 G HA2 -0.347 3.612 3.960 -0.003 0.000 0.263 35 G HA3 -0.347 3.612 3.960 -0.003 0.000 0.263 35 G C 0.346 175.085 174.900 -0.268 0.000 1.012 35 G CA 0.283 44.993 45.100 -0.649 0.000 0.749 35 G HN 0.849 nan 8.290 nan 0.000 0.512 36 Y N -2.025 118.198 120.300 -0.128 0.000 4.604 36 Y HA -0.176 4.373 4.550 -0.003 0.000 0.230 36 Y C 0.857 176.734 175.900 -0.039 0.000 1.066 36 Y CA 0.440 58.510 58.100 -0.049 0.000 1.990 36 Y CB -2.169 36.313 38.460 0.036 0.000 1.619 36 Y HN 0.555 nan 8.280 nan 0.000 0.649 37 D N 0.806 121.254 120.400 0.079 0.000 2.365 37 D HA 0.243 4.881 4.640 -0.003 0.000 0.237 37 D C 1.306 177.638 176.300 0.054 0.000 1.190 37 D CA 0.704 54.737 54.000 0.054 0.000 0.867 37 D CB 0.948 41.759 40.800 0.018 0.000 1.050 37 D HN 0.324 nan 8.370 nan 0.000 0.491 38 T N 0.878 115.466 114.554 0.057 0.000 3.051 38 T HA -0.145 4.204 4.350 -0.003 0.000 0.269 38 T C 1.082 175.829 174.700 0.078 0.000 1.127 38 T CA 0.989 63.127 62.100 0.064 0.000 1.107 38 T CB -0.039 68.862 68.868 0.054 0.000 0.898 38 T HN 0.444 nan 8.240 nan 0.000 0.517 39 Q N 0.631 120.471 119.800 0.066 0.000 2.188 39 Q HA 0.540 4.878 4.340 -0.003 0.000 0.212 39 Q C 0.396 176.433 176.000 0.061 0.000 0.846 39 Q CA -0.497 55.349 55.803 0.073 0.000 0.989 39 Q CB 0.635 29.407 28.738 0.057 0.000 1.114 39 Q HN 0.639 nan 8.270 nan 0.000 0.488 40 A N 0.888 123.740 122.820 0.052 0.000 2.520 40 A HA 0.295 4.613 4.320 -0.003 0.000 0.245 40 A C -0.137 177.443 177.584 -0.006 0.000 1.072 40 A CA 0.166 52.215 52.037 0.020 0.000 0.761 40 A CB 0.443 19.453 19.000 0.015 0.000 1.004 40 A HN 0.148 nan 8.150 nan 0.000 0.499 41 V N 4.298 124.176 119.914 -0.060 0.000 2.447 41 V HA 0.396 4.515 4.120 -0.003 0.000 0.292 41 V C -0.639 175.363 176.094 -0.154 0.000 1.021 41 V CA -0.362 61.833 62.300 -0.176 0.000 0.850 41 V CB 1.553 33.292 31.823 -0.140 0.000 1.005 41 V HN 0.676 nan 8.190 nan 0.000 0.426 42 V N 4.106 123.913 119.914 -0.180 0.000 2.531 42 V HA 0.425 4.543 4.120 -0.003 0.000 0.301 42 V C -0.125 175.905 176.094 -0.105 0.000 1.034 42 V CA -0.896 61.340 62.300 -0.108 0.000 0.865 42 V CB 2.138 33.923 31.823 -0.064 0.000 0.995 42 V HN 0.879 nan 8.190 nan 0.000 0.424 43 N N 2.815 121.474 118.700 -0.069 0.000 2.458 43 N HA 0.148 4.886 4.740 -0.003 0.000 0.270 43 N C 0.420 175.918 175.510 -0.020 0.000 1.102 43 N CA 0.085 53.112 53.050 -0.037 0.000 0.967 43 N CB 0.845 39.319 38.487 -0.022 0.000 1.078 43 N HN 0.720 nan 8.380 nan 0.000 0.471 44 D N 2.730 123.126 120.400 -0.005 0.000 2.358 44 D HA 0.031 4.670 4.640 -0.003 0.000 0.224 44 D C -0.708 175.597 176.300 0.007 0.000 1.123 44 D CA 0.006 54.002 54.000 -0.007 0.000 0.833 44 D CB -0.232 40.561 40.800 -0.013 0.000 0.946 44 D HN 0.601 nan 8.370 nan 0.000 0.505 45 N N -0.190 118.520 118.700 0.017 0.000 2.371 45 N HA -0.162 4.576 4.740 -0.003 0.000 0.286 45 N C 0.797 176.337 175.510 0.049 0.000 1.438 45 N CA 1.011 54.076 53.050 0.025 0.000 0.640 45 N CB -1.252 37.243 38.487 0.013 0.000 0.914 45 N HN 0.433 nan 8.380 nan 0.000 0.495 46 G N -0.547 108.299 108.800 0.077 0.000 2.397 46 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.211 46 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.211 46 G C -0.019 175.068 174.900 0.311 0.000 1.077 46 G CA 0.931 46.118 45.100 0.145 0.000 0.649 46 G HN 1.870 nan 8.290 nan 0.000 0.511 47 S N -0.507 115.325 115.700 0.221 0.000 2.632 47 S HA 0.832 5.300 4.470 -0.003 0.000 0.289 47 S C -0.739 173.953 174.600 0.153 0.000 1.115 47 S CA 0.383 58.750 58.200 0.278 0.000 0.889 47 S CB 2.533 65.710 63.200 -0.039 0.000 1.116 47 S HN 0.806 nan 8.310 nan 0.000 0.486 48 T N 1.461 116.121 114.554 0.178 0.000 2.863 48 T HA 0.545 4.893 4.350 -0.003 0.000 0.285 48 T C -1.090 173.606 174.700 -0.007 0.000 1.009 48 T CA -0.635 61.475 62.100 0.018 0.000 0.989 48 T CB 1.419 70.262 68.868 -0.042 0.000 1.004 48 T HN 0.700 nan 8.240 nan 0.000 0.455 49 E N 1.282 121.389 120.200 -0.154 0.000 2.183 49 E HA 0.468 4.816 4.350 -0.003 0.000 0.271 49 E C -1.350 175.134 176.600 -0.194 0.000 0.919 49 E CA -0.711 55.681 56.400 -0.013 0.000 0.781 49 E CB 1.511 31.237 29.700 0.043 0.000 1.140 49 E HN 0.529 nan 8.360 nan 0.000 0.402 50 Y N 0.840 121.225 120.300 0.141 0.000 2.393 50 Y HA 0.514 5.064 4.550 -0.000 0.000 0.341 50 Y C 0.898 176.889 175.900 0.151 0.000 0.988 50 Y CA -0.151 58.027 58.100 0.130 0.000 1.078 50 Y CB 2.032 40.564 38.460 0.119 0.000 1.203 50 Y HN 0.802 nan 8.280 nan 0.000 0.453 51 G N 1.437 110.393 108.800 0.259 0.000 2.697 51 G HA2 -0.326 3.633 3.960 -0.003 0.000 0.240 51 G HA3 -0.326 3.633 3.960 -0.003 0.000 0.240 51 G C 0.546 175.550 174.900 0.174 0.000 1.346 51 G CA 0.090 45.313 45.100 0.205 0.000 0.887 51 G HN 0.859 nan 8.290 nan 0.000 0.569 52 L N -0.992 120.309 121.223 0.131 0.000 2.051 52 L HA 0.050 4.389 4.340 -0.003 0.000 0.214 52 L C 2.494 179.351 176.870 -0.021 0.000 1.076 52 L CA 3.065 57.908 54.840 0.004 0.000 0.758 52 L CB -0.512 41.471 42.059 -0.126 0.000 0.890 52 L HN 0.531 nan 8.230 nan 0.000 0.433 53 F N -0.998 119.069 119.950 0.195 0.000 2.776 53 F HA 0.139 4.666 4.527 -0.001 0.000 0.300 53 F C 0.906 177.008 175.800 0.503 0.000 1.116 53 F CA -0.134 58.092 58.000 0.376 0.000 1.375 53 F CB -0.035 39.160 39.000 0.326 0.000 1.109 53 F HN 0.050 nan 8.300 nan 0.000 0.585 54 Q N 1.002 121.074 119.800 0.455 0.000 2.453 54 Q HA -0.205 4.134 4.340 -0.003 0.000 0.330 54 Q C -0.333 175.902 176.000 0.391 0.000 1.417 54 Q CA 0.567 56.574 55.803 0.340 0.000 0.902 54 Q CB -1.896 26.990 28.738 0.247 0.000 1.154 54 Q HN 0.455 nan 8.270 nan 0.000 0.395 55 I N 0.550 121.353 120.570 0.387 0.000 2.471 55 I HA 0.065 4.233 4.170 -0.003 0.000 0.286 55 I C 1.059 177.417 176.117 0.401 0.000 1.079 55 I CA 0.138 61.619 61.300 0.302 0.000 1.398 55 I CB 1.180 39.297 38.000 0.194 0.000 1.403 55 I HN 0.113 nan 8.210 nan 0.000 0.530 56 S N 3.875 119.847 115.700 0.453 0.000 2.537 56 S HA 0.072 4.541 4.470 -0.003 0.000 0.275 56 S C 0.809 175.615 174.600 0.344 0.000 1.272 56 S CA -0.841 57.612 58.200 0.422 0.000 1.050 56 S CB 0.666 64.125 63.200 0.431 0.000 0.961 56 S HN 0.696 nan 8.310 nan 0.000 0.496 57 D N 3.699 124.258 120.400 0.265 0.000 2.349 57 D HA -0.037 4.601 4.640 -0.003 0.000 0.224 57 D C 1.441 177.630 176.300 -0.186 0.000 1.029 57 D CA 0.240 54.329 54.000 0.148 0.000 0.879 57 D CB -0.091 40.906 40.800 0.328 0.000 0.906 57 D HN 0.518 nan 8.370 nan 0.000 0.528 58 R N -0.829 119.371 120.500 -0.500 0.000 2.093 58 R HA -0.005 4.334 4.340 -0.003 0.000 0.224 58 R C 0.565 176.280 176.300 -0.976 0.000 1.101 58 R CA 0.996 56.396 56.100 -1.165 0.000 0.979 58 R CB 0.044 29.550 30.300 -1.323 0.000 0.877 58 R HN 0.191 nan 8.270 nan 0.000 0.441 59 F N -3.447 116.288 119.950 -0.358 0.000 2.754 59 F HA 0.198 4.722 4.527 -0.004 0.000 0.316 59 F C 1.098 176.500 175.800 -0.663 0.000 0.959 59 F CA -0.632 57.012 58.000 -0.593 0.000 1.148 59 F CB -0.256 38.170 39.000 -0.957 0.000 0.951 59 F HN -0.056 nan 8.300 nan 0.000 0.625 60 W N 0.378 121.751 121.300 0.120 0.000 2.580 60 W HA 0.235 4.891 4.660 -0.005 0.000 0.287 60 W C 0.909 177.429 176.519 0.003 0.000 1.175 60 W CA 0.391 57.758 57.345 0.036 0.000 1.409 60 W CB -0.382 29.070 29.460 -0.013 0.000 1.101 60 W HN -0.027 nan 8.180 nan 0.000 0.558 61 c N 0.131 118.843 118.600 0.187 0.000 2.719 61 c HA 0.800 5.368 4.570 -0.003 0.000 0.327 61 c C -0.378 173.726 174.090 0.023 0.000 1.238 61 c CA -1.564 54.808 56.329 0.072 0.000 1.727 61 c CB 1.320 43.842 42.510 0.019 0.000 2.256 61 c HN 0.043 nan 8.230 nan 0.000 0.489 62 K N 1.775 122.170 120.400 -0.008 0.000 2.234 62 K HA 0.616 4.934 4.320 -0.003 0.000 0.277 62 K C 0.237 176.822 176.600 -0.025 0.000 1.038 62 K CA 0.197 56.486 56.287 0.003 0.000 0.888 62 K CB 0.815 33.318 32.500 0.005 0.000 1.091 62 K HN 1.108 nan 8.250 nan 0.000 0.467 63 S N 1.558 117.274 115.700 0.027 0.000 2.768 63 S HA 0.276 4.744 4.470 -0.003 0.000 0.300 63 S C 0.907 175.532 174.600 0.041 0.000 1.122 63 S CA -0.266 57.944 58.200 0.017 0.000 0.995 63 S CB 1.146 64.416 63.200 0.117 0.000 1.195 63 S HN 0.489 nan 8.310 nan 0.000 0.547 64 S N -0.516 115.206 115.700 0.037 0.000 2.453 64 S HA 0.006 4.475 4.470 -0.003 0.000 0.231 64 S C 1.269 175.861 174.600 -0.013 0.000 1.005 64 S CA 0.985 59.193 58.200 0.013 0.000 0.949 64 S CB -0.669 62.540 63.200 0.015 0.000 0.774 64 S HN 0.676 nan 8.310 nan 0.000 0.510 65 E N -0.217 119.978 120.200 -0.010 0.000 2.318 65 E HA 0.266 4.615 4.350 -0.003 0.000 0.193 65 E C -0.589 175.792 176.600 -0.365 0.000 0.998 65 E CA 0.378 56.681 56.400 -0.162 0.000 0.859 65 E CB 0.117 29.713 29.700 -0.173 0.000 0.812 65 E HN 0.468 nan 8.360 nan 0.000 0.492 66 F N 0.135 120.080 119.950 -0.008 0.000 2.359 66 F HA 0.298 4.822 4.527 -0.004 0.000 0.370 66 F C -1.772 174.009 175.800 -0.032 0.000 1.077 66 F CA -2.552 55.429 58.000 -0.032 0.000 1.136 66 F CB 1.749 40.715 39.000 -0.057 0.000 1.387 66 F HN -0.066 nan 8.300 nan 0.000 0.468 67 P HA -0.213 nan 4.420 nan 0.000 0.218 67 P C 1.217 178.557 177.300 0.067 0.000 1.148 67 P CA 1.330 64.457 63.100 0.045 0.000 0.822 67 P CB 0.228 31.931 31.700 0.004 0.000 0.784 68 E N -0.725 119.538 120.200 0.106 0.000 2.465 68 E HA 0.046 4.394 4.350 -0.003 0.000 0.191 68 E C 0.278 176.912 176.600 0.057 0.000 1.053 68 E CA -0.025 56.421 56.400 0.077 0.000 0.869 68 E CB -0.457 29.290 29.700 0.078 0.000 0.977 68 E HN -0.019 nan 8.360 nan 0.000 0.483 69 S N 0.962 116.703 115.700 0.068 0.000 2.552 69 S HA -0.013 4.455 4.470 -0.003 0.000 0.289 69 S C 0.712 175.307 174.600 -0.008 0.000 1.304 69 S CA -0.217 57.975 58.200 -0.013 0.000 1.063 69 S CB 0.811 64.013 63.200 0.004 0.000 0.848 69 S HN 0.117 nan 8.310 nan 0.000 0.499 70 E N 3.137 123.324 120.200 -0.022 0.000 2.274 70 E HA -0.053 4.296 4.350 -0.003 0.000 0.194 70 E C 0.796 177.368 176.600 -0.046 0.000 0.996 70 E CA 0.516 56.894 56.400 -0.037 0.000 0.840 70 E CB -0.354 29.299 29.700 -0.077 0.000 0.772 70 E HN 0.869 nan 8.360 nan 0.000 0.491 71 N N 0.297 118.970 118.700 -0.044 0.000 2.705 71 N HA -0.254 4.485 4.740 -0.003 0.000 0.255 71 N C 0.348 175.852 175.510 -0.011 0.000 1.008 71 N CA -0.059 52.984 53.050 -0.013 0.000 0.742 71 N CB -0.803 37.684 38.487 0.000 0.000 0.906 71 N HN 0.200 nan 8.380 nan 0.000 0.541 72 I N -0.568 119.972 120.570 -0.050 0.000 2.264 72 I HA -0.337 3.832 4.170 -0.003 0.000 0.248 72 I C 2.170 178.336 176.117 0.082 0.000 1.111 72 I CA 1.306 62.594 61.300 -0.020 0.000 1.382 72 I CB -0.302 37.619 38.000 -0.132 0.000 1.060 72 I HN 0.539 nan 8.210 nan 0.000 0.418 73 c N 0.993 119.677 118.600 0.140 0.000 2.500 73 c HA 0.188 4.756 4.570 -0.003 0.000 0.273 73 c C 1.763 175.881 174.090 0.045 0.000 1.428 73 c CA 0.401 56.793 56.329 0.105 0.000 1.766 73 c CB -1.591 40.987 42.510 0.114 0.000 1.817 73 c HN 0.775 nan 8.230 nan 0.000 0.543 74 G N 1.365 110.185 108.800 0.033 0.000 2.350 74 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.298 74 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.298 74 G C -0.375 174.529 174.900 0.006 0.000 1.037 74 G CA 0.683 45.791 45.100 0.013 0.000 1.074 74 G HN 0.663 nan 8.290 nan 0.000 0.511 75 I N -0.914 119.659 120.570 0.006 0.000 2.841 75 I HA 0.607 4.775 4.170 -0.003 0.000 0.298 75 I C 0.117 176.221 176.117 -0.022 0.000 1.304 75 I CA -0.868 60.428 61.300 -0.007 0.000 1.019 75 I CB 1.981 39.977 38.000 -0.007 0.000 1.282 75 I HN 0.213 nan 8.210 nan 0.000 0.432 76 S N 4.165 119.844 115.700 -0.035 0.000 2.528 76 S HA 0.117 4.586 4.470 -0.003 0.000 0.277 76 S C 1.107 175.639 174.600 -0.114 0.000 1.297 76 S CA -0.507 57.656 58.200 -0.062 0.000 1.052 76 S CB 0.690 63.861 63.200 -0.048 0.000 0.917 76 S HN 0.791 nan 8.310 nan 0.000 0.492 77 c N 3.704 122.174 118.600 -0.218 0.000 2.403 77 c HA -0.066 4.502 4.570 -0.003 0.000 0.282 77 c C 2.108 175.980 174.090 -0.363 0.000 1.297 77 c CA 0.405 56.464 56.329 -0.449 0.000 1.785 77 c CB -1.217 40.671 42.510 -1.036 0.000 1.963 77 c HN 0.831 nan 8.230 nan 0.000 0.507 78 D N 0.681 120.959 120.400 -0.204 0.000 2.264 78 D HA -0.084 4.554 4.640 -0.003 0.000 0.208 78 D C 1.952 178.240 176.300 -0.020 0.000 0.966 78 D CA 1.030 54.988 54.000 -0.071 0.000 0.864 78 D CB -0.286 40.498 40.800 -0.027 0.000 0.933 78 D HN 0.346 nan 8.370 nan 0.000 0.499 79 K N 0.144 120.523 120.400 -0.034 0.000 2.504 79 K HA 0.092 4.410 4.320 -0.003 0.000 0.195 79 K C 1.462 178.074 176.600 0.020 0.000 1.036 79 K CA 0.134 56.418 56.287 -0.005 0.000 0.984 79 K CB -0.084 32.408 32.500 -0.013 0.000 0.788 79 K HN 0.192 nan 8.250 nan 0.000 0.488 80 L N -0.153 121.088 121.223 0.031 0.000 2.700 80 L HA 0.197 4.535 4.340 -0.003 0.000 0.234 80 L C 0.645 177.597 176.870 0.137 0.000 1.156 80 L CA 0.056 54.953 54.840 0.095 0.000 0.946 80 L CB 0.200 42.333 42.059 0.124 0.000 1.216 80 L HN 0.033 nan 8.230 nan 0.000 0.493 81 L N -0.345 120.944 121.223 0.110 0.000 2.808 81 L HA 0.173 4.511 4.340 -0.003 0.000 0.246 81 L C 0.134 177.053 176.870 0.081 0.000 1.153 81 L CA -0.311 54.602 54.840 0.121 0.000 0.956 81 L CB 0.010 42.155 42.059 0.144 0.000 1.270 81 L HN 0.261 nan 8.230 nan 0.000 0.528 82 D N -2.621 117.818 120.400 0.064 0.000 2.564 82 D HA 0.123 4.761 4.640 -0.003 0.000 0.273 82 D C 0.192 176.519 176.300 0.045 0.000 1.192 82 D CA -0.577 53.451 54.000 0.047 0.000 1.080 82 D CB 0.603 41.424 40.800 0.034 0.000 1.160 82 D HN -0.241 nan 8.370 nan 0.000 0.607 83 D N -1.344 119.076 120.400 0.033 0.000 2.328 83 D HA 0.060 4.699 4.640 -0.003 0.000 0.221 83 D C -0.382 175.931 176.300 0.022 0.000 1.072 83 D CA 0.163 54.180 54.000 0.028 0.000 0.850 83 D CB 0.076 40.889 40.800 0.022 0.000 0.922 83 D HN 0.284 nan 8.370 nan 0.000 0.516 84 E N 0.706 120.920 120.200 0.023 0.000 2.044 84 E HA 0.123 4.472 4.350 -0.003 0.000 0.282 84 E C 0.510 177.124 176.600 0.023 0.000 1.031 84 E CA -0.245 56.164 56.400 0.016 0.000 0.824 84 E CB 0.655 30.361 29.700 0.010 0.000 1.076 84 E HN -0.142 nan 8.360 nan 0.000 0.395 85 L N 3.388 124.624 121.223 0.022 0.000 2.558 85 L HA 0.056 4.395 4.340 -0.003 0.000 0.225 85 L C 0.973 177.850 176.870 0.013 0.000 1.128 85 L CA 0.709 55.574 54.840 0.041 0.000 0.868 85 L CB -0.275 41.814 42.059 0.050 0.000 1.006 85 L HN 0.500 nan 8.230 nan 0.000 0.454 86 D N 0.467 120.857 120.400 -0.016 0.000 2.178 86 D HA -0.183 4.455 4.640 -0.003 0.000 0.201 86 D C 1.427 177.687 176.300 -0.068 0.000 0.980 86 D CA 1.416 55.387 54.000 -0.049 0.000 0.842 86 D CB 0.113 40.886 40.800 -0.045 0.000 0.948 86 D HN 0.479 nan 8.370 nan 0.000 0.472 87 D N 0.725 121.098 120.400 -0.045 0.000 2.194 87 D HA -0.135 4.504 4.640 -0.003 0.000 0.204 87 D C 1.231 177.483 176.300 -0.081 0.000 0.964 87 D CA 0.684 54.651 54.000 -0.056 0.000 0.846 87 D CB -0.578 40.204 40.800 -0.031 0.000 0.962 87 D HN 0.037 nan 8.370 nan 0.000 0.490 88 D N 0.634 121.003 120.400 -0.051 0.000 2.117 88 D HA -0.070 4.569 4.640 -0.003 0.000 0.197 88 D C 2.144 178.222 176.300 -0.370 0.000 0.987 88 D CA 0.763 54.718 54.000 -0.074 0.000 0.829 88 D CB -0.219 40.679 40.800 0.164 0.000 0.961 88 D HN 0.288 nan 8.370 nan 0.000 0.460 89 I N 0.916 121.288 120.570 -0.330 0.000 2.179 89 I HA -0.255 3.914 4.170 -0.003 0.000 0.242 89 I C 2.408 178.259 176.117 -0.443 0.000 1.088 89 I CA 1.020 62.017 61.300 -0.506 0.000 1.357 89 I CB -0.295 37.539 38.000 -0.277 0.000 1.051 89 I HN -0.025 nan 8.210 nan 0.000 0.409 90 A N -0.278 122.372 122.820 -0.283 0.000 1.940 90 A HA -0.295 4.023 4.320 -0.003 0.000 0.219 90 A C 2.527 179.982 177.584 -0.217 0.000 1.176 90 A CA 1.999 53.901 52.037 -0.225 0.000 0.631 90 A CB -1.308 17.608 19.000 -0.139 0.000 0.814 90 A HN 0.628 nan 8.150 nan 0.000 0.446 91 c N -0.858 117.610 118.600 -0.219 0.000 2.466 91 c HA 0.187 4.755 4.570 -0.003 0.000 0.278 91 c C 3.153 177.076 174.090 -0.279 0.000 1.288 91 c CA 1.007 57.229 56.329 -0.177 0.000 1.722 91 c CB -1.323 41.113 42.510 -0.122 0.000 2.017 91 c HN 0.680 nan 8.230 nan 0.000 0.488 92 A N 0.480 123.030 122.820 -0.450 0.000 1.940 92 A HA -0.201 4.118 4.320 -0.003 0.000 0.219 92 A C 2.205 179.663 177.584 -0.209 0.000 1.176 92 A CA 1.938 53.719 52.037 -0.427 0.000 0.631 92 A CB -0.599 17.695 19.000 -1.178 0.000 0.814 92 A HN 0.766 nan 8.150 nan 0.000 0.446 93 K N -0.256 119.972 120.400 -0.287 0.000 2.097 93 K HA -0.126 4.193 4.320 -0.003 0.000 0.206 93 K C 2.081 178.690 176.600 0.016 0.000 1.049 93 K CA 1.551 57.731 56.287 -0.179 0.000 0.933 93 K CB -0.153 32.073 32.500 -0.457 0.000 0.717 93 K HN 0.419 nan 8.250 nan 0.000 0.442 94 K N 0.724 121.095 120.400 -0.048 0.000 2.057 94 K HA -0.091 4.228 4.320 -0.003 0.000 0.207 94 K C 2.107 178.701 176.600 -0.009 0.000 1.049 94 K CA 1.197 57.504 56.287 0.033 0.000 0.931 94 K CB -0.129 32.416 32.500 0.075 0.000 0.714 94 K HN 0.121 nan 8.250 nan 0.000 0.440 95 I N 1.185 121.591 120.570 -0.274 0.000 2.226 95 I HA -0.297 3.871 4.170 -0.003 0.000 0.245 95 I C 2.243 178.280 176.117 -0.134 0.000 1.100 95 I CA 1.139 62.060 61.300 -0.632 0.000 1.374 95 I CB -0.237 37.067 38.000 -1.160 0.000 1.057 95 I HN 0.130 nan 8.210 nan 0.000 0.413 96 L N 0.495 121.785 121.223 0.112 0.000 2.042 96 L HA -0.226 4.112 4.340 -0.003 0.000 0.210 96 L C 2.780 179.738 176.870 0.146 0.000 1.076 96 L CA 1.496 56.477 54.840 0.235 0.000 0.749 96 L CB -0.617 41.665 42.059 0.371 0.000 0.893 96 L HN 0.255 nan 8.230 nan 0.000 0.432 97 A N -0.505 122.408 122.820 0.156 0.000 2.015 97 A HA -0.088 4.230 4.320 -0.003 0.000 0.219 97 A C 2.119 179.754 177.584 0.084 0.000 1.163 97 A CA 1.307 53.406 52.037 0.103 0.000 0.646 97 A CB -0.375 18.707 19.000 0.137 0.000 0.806 97 A HN 0.395 nan 8.150 nan 0.000 0.448 98 I N -1.884 118.752 120.570 0.109 0.000 2.685 98 I HA 0.007 4.176 4.170 -0.003 0.000 0.251 98 I C 2.372 178.559 176.117 0.118 0.000 1.102 98 I CA 1.258 62.635 61.300 0.129 0.000 1.442 98 I CB 0.013 38.152 38.000 0.231 0.000 1.194 98 I HN 0.239 nan 8.210 nan 0.000 0.448 99 K N 0.422 120.897 120.400 0.126 0.000 2.244 99 K HA 0.272 4.591 4.320 -0.003 0.000 0.200 99 K C 0.650 177.303 176.600 0.089 0.000 1.052 99 K CA 0.858 57.212 56.287 0.113 0.000 0.980 99 K CB 0.614 33.203 32.500 0.148 0.000 0.838 99 K HN 0.358 nan 8.250 nan 0.000 0.481 100 G N 0.659 109.515 108.800 0.093 0.000 2.603 100 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.686 100 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.686 100 G C 0.125 175.137 174.900 0.187 0.000 1.286 100 G CA -0.269 44.897 45.100 0.110 0.000 0.871 100 G HN 0.148 nan 8.290 nan 0.000 0.568 101 I N 0.141 120.788 120.570 0.128 0.000 2.423 101 I HA -0.027 4.142 4.170 -0.003 0.000 0.254 101 I C 1.884 178.137 176.117 0.226 0.000 1.151 101 I CA 2.279 63.652 61.300 0.121 0.000 1.421 101 I CB -0.126 37.640 38.000 -0.390 0.000 1.079 101 I HN 0.484 nan 8.210 nan 0.000 0.431 102 D N -0.867 119.629 120.400 0.159 0.000 2.392 102 D HA -0.203 4.435 4.640 -0.003 0.000 0.228 102 D C 1.713 178.078 176.300 0.108 0.000 1.003 102 D CA 0.568 54.661 54.000 0.155 0.000 0.917 102 D CB -0.254 40.616 40.800 0.116 0.000 0.890 102 D HN 0.544 nan 8.370 nan 0.000 0.532 103 Y N 0.229 120.488 120.300 -0.069 0.000 2.224 103 Y HA -0.152 4.398 4.550 -0.001 0.000 0.289 103 Y C 0.631 176.319 175.900 -0.353 0.000 1.146 103 Y CA 0.877 58.784 58.100 -0.322 0.000 1.182 103 Y CB 0.029 38.037 38.460 -0.752 0.000 0.983 103 Y HN -0.062 nan 8.280 nan 0.000 0.524 104 W N 3.396 124.781 121.300 0.141 0.000 2.430 104 W HA 0.158 4.815 4.660 -0.005 0.000 0.380 104 W C 0.797 177.336 176.519 0.032 0.000 1.045 104 W CA -0.563 56.831 57.345 0.080 0.000 1.547 104 W CB 0.362 29.907 29.460 0.143 0.000 1.554 104 W HN 0.224 nan 8.180 nan 0.000 0.378 105 K N 1.875 122.307 120.400 0.053 0.000 2.360 105 K HA -0.152 4.166 4.320 -0.003 0.000 0.201 105 K C 1.994 178.639 176.600 0.075 0.000 1.046 105 K CA 1.255 57.567 56.287 0.042 0.000 0.940 105 K CB 0.190 32.669 32.500 -0.034 0.000 0.748 105 K HN 0.352 nan 8.250 nan 0.000 0.465 106 A N 0.370 123.264 122.820 0.124 0.000 2.016 106 A HA -0.139 4.179 4.320 -0.003 0.000 0.217 106 A C 1.833 179.456 177.584 0.064 0.000 1.162 106 A CA 0.586 52.663 52.037 0.068 0.000 0.662 106 A CB -0.474 18.592 19.000 0.110 0.000 0.812 106 A HN 0.360 nan 8.150 nan 0.000 0.450 107 Y N 1.369 121.672 120.300 0.004 0.000 2.014 107 Y HA -0.305 4.244 4.550 -0.002 0.000 0.272 107 Y C 2.211 178.076 175.900 -0.057 0.000 1.164 107 Y CA 2.449 60.517 58.100 -0.053 0.000 1.114 107 Y CB -0.172 38.259 38.460 -0.049 0.000 0.961 107 Y HN 0.152 nan 8.280 nan 0.000 0.489 108 K N -0.166 120.139 120.400 -0.159 0.000 1.991 108 K HA -0.124 4.195 4.320 -0.003 0.000 0.212 108 K C -0.091 176.389 176.600 -0.199 0.000 1.049 108 K CA 1.944 58.080 56.287 -0.252 0.000 0.932 108 K CB -2.141 30.313 32.500 -0.077 0.000 0.717 108 K HN 0.402 nan 8.250 nan 0.000 0.441 109 P HA -0.059 nan 4.420 nan 0.000 0.219 109 P C 1.156 178.374 177.300 -0.135 0.000 1.150 109 P CA 1.240 64.272 63.100 -0.113 0.000 0.814 109 P CB 0.135 31.783 31.700 -0.085 0.000 0.787 110 M N -1.709 117.786 119.600 -0.175 0.000 2.421 110 M HA 0.124 4.602 4.480 -0.003 0.000 0.258 110 M C 1.040 177.286 176.300 -0.090 0.000 1.122 110 M CA 0.446 55.632 55.300 -0.191 0.000 1.078 110 M CB -0.771 31.530 32.600 -0.499 0.000 1.380 110 M HN -0.045 nan 8.290 nan 0.000 0.499 111 c N 0.070 118.569 118.600 -0.168 0.000 2.741 111 c HA 0.341 4.910 4.570 -0.003 0.000 0.267 111 c C 1.862 175.786 174.090 -0.277 0.000 1.549 111 c CA -0.301 55.926 56.329 -0.170 0.000 1.772 111 c CB -1.064 41.353 42.510 -0.156 0.000 2.962 111 c HN 0.374 nan 8.230 nan 0.000 0.514 112 S N 1.497 117.051 115.700 -0.243 0.000 2.548 112 S HA 0.058 4.527 4.470 -0.003 0.000 0.215 112 S C 0.614 175.157 174.600 -0.096 0.000 0.976 112 S CA 0.262 58.325 58.200 -0.229 0.000 0.908 112 S CB 0.016 63.088 63.200 -0.214 0.000 0.781 112 S HN 0.934 nan 8.310 nan 0.000 0.519 113 E N -0.326 119.854 120.200 -0.032 0.000 2.447 113 E HA 0.477 4.826 4.350 -0.003 0.000 0.279 113 E C -1.342 175.306 176.600 0.079 0.000 1.053 113 E CA -1.182 55.227 56.400 0.015 0.000 0.840 113 E CB 0.451 30.154 29.700 0.005 0.000 1.409 113 E HN -0.148 nan 8.360 nan 0.000 0.461 114 K N 0.792 121.237 120.400 0.075 0.000 3.278 114 K HA -0.196 4.122 4.320 -0.003 0.000 0.270 114 K C 0.506 177.222 176.600 0.194 0.000 0.955 114 K CA 0.608 56.951 56.287 0.094 0.000 0.723 114 K CB -1.588 30.955 32.500 0.072 0.000 1.382 114 K HN 0.524 nan 8.250 nan 0.000 0.461 115 L N -0.280 121.062 121.223 0.198 0.000 2.270 115 L HA -0.086 4.252 4.340 -0.003 0.000 0.210 115 L C 2.386 179.406 176.870 0.251 0.000 1.104 115 L CA 0.707 55.738 54.840 0.319 0.000 0.804 115 L CB -0.152 42.022 42.059 0.191 0.000 0.937 115 L HN 0.275 nan 8.230 nan 0.000 0.450 116 E N 1.245 121.513 120.200 0.113 0.000 2.160 116 E HA -0.283 4.065 4.350 -0.003 0.000 0.195 116 E C 2.131 178.731 176.600 0.000 0.000 0.991 116 E CA 1.547 57.982 56.400 0.059 0.000 0.810 116 E CB -0.093 29.622 29.700 0.024 0.000 0.742 116 E HN 0.621 nan 8.360 nan 0.000 0.466 117 Q N -1.224 118.515 119.800 -0.102 0.000 2.291 117 Q HA -0.163 4.175 4.340 -0.003 0.000 0.206 117 Q C 1.317 177.095 176.000 -0.369 0.000 0.976 117 Q CA 1.439 57.068 55.803 -0.291 0.000 0.875 117 Q CB -0.698 27.756 28.738 -0.472 0.000 0.927 117 Q HN 0.411 nan 8.270 nan 0.000 0.450 118 W N 1.555 122.855 121.300 -0.001 0.000 3.180 118 W HA 0.218 4.876 4.660 -0.002 0.000 0.254 118 W C 0.825 177.351 176.519 0.011 0.000 1.318 118 W CA -0.734 56.619 57.345 0.013 0.000 1.608 118 W CB 0.385 29.872 29.460 0.044 0.000 1.124 118 W HN 0.007 nan 8.180 nan 0.000 0.694 119 R N 1.154 121.743 120.500 0.148 0.000 2.490 119 R HA 0.198 4.536 4.340 -0.003 0.000 0.280 119 R C -0.102 176.225 176.300 0.044 0.000 1.077 119 R CA -0.438 55.719 56.100 0.095 0.000 1.065 119 R CB 0.593 30.931 30.300 0.064 0.000 1.003 119 R HN 0.013 nan 8.270 nan 0.000 0.470 120 c N 4.966 123.578 118.600 0.020 0.000 2.482 120 c HA 0.203 4.772 4.570 -0.003 0.000 0.378 120 c C 1.228 175.322 174.090 0.008 0.000 1.284 120 c CA -0.607 55.711 56.329 -0.019 0.000 1.826 120 c CB 0.165 42.610 42.510 -0.110 0.000 2.473 120 c HN 0.883 nan 8.230 nan 0.000 0.562 121 E N 1.948 122.150 120.200 0.004 0.000 2.122 121 E HA 0.022 4.370 4.350 -0.003 0.000 0.190 121 E C 0.784 177.402 176.600 0.029 0.000 0.977 121 E CA 0.520 56.927 56.400 0.012 0.000 0.820 121 E CB -0.238 29.461 29.700 -0.002 0.000 0.770 121 E HN 0.604 nan 8.360 nan 0.000 0.462 122 K N 2.839 123.260 120.400 0.035 0.000 2.327 122 K HA -0.095 4.223 4.320 -0.003 0.000 0.254 122 K C -2.033 174.610 176.600 0.071 0.000 1.251 122 K CA -0.091 56.231 56.287 0.058 0.000 1.261 122 K CB -0.823 31.734 32.500 0.095 0.000 0.766 122 K HN 0.019 nan 8.250 nan 0.000 0.510 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.119 63.100 0.031 0.000 0.800 123 P CB 0.000 31.710 31.700 0.018 0.000 0.726