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 2rox_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNPKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.033 174.990 0.072 0.000 1.270 10 C CA 0.000 59.049 59.018 0.052 0.000 1.963 10 C CB 0.000 27.764 27.740 0.040 0.000 2.134 11 P HA 0.197 nan 4.420 nan 0.000 0.222 11 P C -0.194 177.198 177.300 0.154 0.000 1.157 11 P CA 0.662 63.875 63.100 0.188 0.000 0.816 11 P CB 0.326 32.227 31.700 0.334 0.000 0.813 12 L N -0.074 121.105 121.223 -0.073 0.000 2.349 12 L HA 0.591 4.929 4.340 -0.003 0.000 0.278 12 L C -0.876 175.959 176.870 -0.058 0.000 0.996 12 L CA -0.645 54.131 54.840 -0.107 0.000 0.825 12 L CB 1.540 43.371 42.059 -0.379 0.000 1.243 12 L HN -0.185 nan 8.230 nan 0.000 0.412 13 M N 4.617 124.198 119.600 -0.033 0.000 2.386 13 M HA 0.647 5.125 4.480 -0.003 0.000 0.293 13 M C -1.786 174.446 176.300 -0.113 0.000 1.120 13 M CA -0.628 54.616 55.300 -0.093 0.000 0.909 13 M CB 2.161 34.729 32.600 -0.053 0.000 1.661 13 M HN 0.319 nan 8.290 nan 0.000 0.452 14 V N 3.358 123.167 119.914 -0.174 0.000 2.628 14 V HA 0.653 4.771 4.120 -0.003 0.000 0.306 14 V C -0.921 175.067 176.094 -0.176 0.000 1.045 14 V CA -0.724 61.488 62.300 -0.146 0.000 0.905 14 V CB 2.117 33.862 31.823 -0.130 0.000 0.997 14 V HN 0.764 nan 8.190 nan 0.000 0.436 15 K N 3.364 123.684 120.400 -0.133 0.000 2.541 15 K HA 0.706 5.025 4.320 -0.003 0.000 0.250 15 K C -1.775 174.760 176.600 -0.108 0.000 0.950 15 K CA -0.330 55.884 56.287 -0.121 0.000 0.805 15 K CB 1.890 34.336 32.500 -0.090 0.000 1.166 15 K HN 0.419 nan 8.250 nan 0.000 0.430 16 V N 5.747 125.583 119.914 -0.130 0.000 2.487 16 V HA 0.550 4.668 4.120 -0.003 0.000 0.298 16 V C -0.513 175.497 176.094 -0.140 0.000 1.028 16 V CA -0.823 61.386 62.300 -0.152 0.000 0.860 16 V CB 1.385 33.068 31.823 -0.234 0.000 0.991 16 V HN 0.688 nan 8.190 nan 0.000 0.427 17 L N 3.080 124.245 121.223 -0.096 0.000 2.333 17 L HA 0.651 4.989 4.340 -0.003 0.000 0.269 17 L C -0.788 176.067 176.870 -0.024 0.000 1.010 17 L CA -0.610 54.200 54.840 -0.050 0.000 0.818 17 L CB 2.308 44.365 42.059 -0.003 0.000 1.306 17 L HN 0.573 nan 8.230 nan 0.000 0.430 18 D N 1.084 121.499 120.400 0.026 0.000 2.349 18 D HA 0.375 5.013 4.640 -0.003 0.000 0.232 18 D C 0.284 176.696 176.300 0.186 0.000 1.071 18 D CA -0.341 53.741 54.000 0.137 0.000 0.832 18 D CB 2.234 43.134 40.800 0.166 0.000 1.086 18 D HN 0.592 nan 8.370 nan 0.000 0.504 19 A N 3.230 126.201 122.820 0.251 0.000 2.218 19 A HA 0.073 4.391 4.320 -0.003 0.000 0.209 19 A C 1.760 179.463 177.584 0.199 0.000 1.168 19 A CA 0.289 52.445 52.037 0.198 0.000 0.804 19 A CB 0.251 19.366 19.000 0.192 0.000 0.834 19 A HN 0.471 nan 8.150 nan 0.000 0.482 20 V N -0.562 119.519 119.914 0.280 0.000 2.992 20 V HA -0.022 4.097 4.120 -0.003 0.000 0.250 20 V C 2.262 178.460 176.094 0.173 0.000 1.090 20 V CA 1.397 63.830 62.300 0.221 0.000 1.101 20 V CB -0.419 31.574 31.823 0.284 0.000 0.743 20 V HN 0.556 nan 8.190 nan 0.000 0.468 21 R N -0.127 120.484 120.500 0.185 0.000 2.279 21 R HA 0.338 4.677 4.340 -0.003 0.000 0.195 21 R C 1.420 177.778 176.300 0.097 0.000 0.905 21 R CA 0.670 56.849 56.100 0.131 0.000 1.044 21 R CB 0.500 30.881 30.300 0.134 0.000 1.056 21 R HN 0.440 nan 8.270 nan 0.000 0.535 22 G N 2.253 111.113 108.800 0.100 0.000 2.248 22 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.263 22 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.263 22 G C -0.147 174.788 174.900 0.060 0.000 1.082 22 G CA 0.429 45.573 45.100 0.072 0.000 0.863 22 G HN 0.460 nan 8.290 nan 0.000 0.495 23 S N -1.692 114.048 115.700 0.067 0.000 2.607 23 S HA 0.897 5.366 4.470 -0.003 0.000 0.273 23 S C -3.083 171.536 174.600 0.031 0.000 1.148 23 S CA -1.480 56.749 58.200 0.048 0.000 0.833 23 S CB 3.087 66.320 63.200 0.055 0.000 1.130 23 S HN 0.105 nan 8.310 nan 0.000 0.470 24 P HA 0.383 nan 4.420 nan 0.000 0.272 24 P C -1.019 176.251 177.300 -0.050 0.000 1.230 24 P CA -0.268 62.814 63.100 -0.030 0.000 0.788 24 P CB 0.238 31.922 31.700 -0.027 0.000 0.949 25 A N 3.205 125.935 122.820 -0.150 0.000 2.316 25 A HA 0.407 4.726 4.320 -0.003 0.000 0.311 25 A C 0.114 177.559 177.584 -0.233 0.000 1.339 25 A CA -0.513 51.331 52.037 -0.321 0.000 0.960 25 A CB -0.791 17.804 19.000 -0.675 0.000 1.152 25 A HN 0.453 nan 8.150 nan 0.000 0.547 26 I N 2.481 123.008 120.570 -0.072 0.000 2.396 26 I HA 0.147 4.315 4.170 -0.003 0.000 0.292 26 I C 0.177 176.293 176.117 -0.002 0.000 0.999 26 I CA -0.313 60.972 61.300 -0.025 0.000 1.310 26 I CB 0.723 38.738 38.000 0.025 0.000 1.404 26 I HN 0.778 nan 8.210 nan 0.000 0.496 27 N N 2.885 121.566 118.700 -0.032 0.000 2.776 27 N HA -0.131 4.607 4.740 -0.003 0.000 0.249 27 N C -0.780 174.715 175.510 -0.025 0.000 1.111 27 N CA 0.300 53.340 53.050 -0.016 0.000 0.711 27 N CB -1.065 37.435 38.487 0.022 0.000 1.065 27 N HN 0.232 nan 8.380 nan 0.000 0.556 28 V N 0.652 120.504 119.914 -0.103 0.000 2.461 28 V HA 0.569 4.688 4.120 -0.003 0.000 0.275 28 V C 1.000 177.036 176.094 -0.098 0.000 1.047 28 V CA -0.617 61.600 62.300 -0.138 0.000 0.955 28 V CB 1.563 33.199 31.823 -0.312 0.000 0.988 28 V HN 0.355 nan 8.190 nan 0.000 0.471 29 A N 5.312 128.103 122.820 -0.049 0.000 2.363 29 A HA 0.708 5.026 4.320 -0.003 0.000 0.270 29 A C -0.479 177.090 177.584 -0.024 0.000 1.121 29 A CA -0.314 51.701 52.037 -0.037 0.000 0.800 29 A CB 0.697 19.725 19.000 0.047 0.000 1.052 29 A HN 0.700 nan 8.150 nan 0.000 0.493 30 V N 4.355 124.198 119.914 -0.117 0.000 2.577 30 V HA 0.383 4.501 4.120 -0.003 0.000 0.303 30 V C -0.638 175.305 176.094 -0.251 0.000 1.042 30 V CA -0.579 61.664 62.300 -0.095 0.000 0.872 30 V CB 1.643 33.398 31.823 -0.113 0.000 0.998 30 V HN 0.961 nan 8.190 nan 0.000 0.423 31 H N 2.960 121.958 119.070 -0.120 0.000 2.489 31 H HA 0.645 5.200 4.556 -0.003 0.000 0.343 31 H C -1.164 173.975 175.328 -0.315 0.000 1.086 31 H CA -0.525 55.369 56.048 -0.257 0.000 1.198 31 H CB 2.564 32.184 29.762 -0.236 0.000 1.490 31 H HN 0.410 nan 8.280 nan 0.000 0.504 32 V N 4.792 124.511 119.914 -0.324 0.000 2.495 32 V HA 0.344 4.463 4.120 -0.003 0.000 0.298 32 V C -0.548 175.356 176.094 -0.316 0.000 1.031 32 V CA -0.640 61.581 62.300 -0.133 0.000 0.871 32 V CB 1.021 32.927 31.823 0.139 0.000 0.988 32 V HN 0.485 nan 8.190 nan 0.000 0.432 33 F N 2.677 122.718 119.950 0.152 0.000 2.579 33 F HA 0.766 5.290 4.527 -0.004 0.000 0.324 33 F C 0.177 176.078 175.800 0.168 0.000 1.058 33 F CA -0.872 57.247 58.000 0.199 0.000 0.944 33 F CB 1.906 40.974 39.000 0.113 0.000 1.245 33 F HN 0.351 nan 8.300 nan 0.000 0.477 34 R N 1.434 122.143 120.500 0.349 0.000 2.561 34 R HA 0.380 4.718 4.340 -0.003 0.000 0.297 34 R C -1.163 175.099 176.300 -0.064 0.000 0.969 34 R CA -0.910 55.070 56.100 -0.199 0.000 0.879 34 R CB 1.561 31.527 30.300 -0.558 0.000 1.178 34 R HN 0.695 nan 8.270 nan 0.000 0.445 35 K N 3.075 123.239 120.400 -0.394 0.000 2.351 35 K HA 0.160 4.479 4.320 -0.003 0.000 0.287 35 K C -0.204 176.151 176.600 -0.409 0.000 1.068 35 K CA 0.027 55.868 56.287 -0.743 0.000 0.998 35 K CB 0.610 32.556 32.500 -0.924 0.000 0.968 35 K HN 0.669 nan 8.250 nan 0.000 0.464 36 A N 3.483 126.123 122.820 -0.300 0.000 2.455 36 A HA 0.173 4.492 4.320 -0.003 0.000 0.244 36 A C 1.349 178.822 177.584 -0.185 0.000 1.099 36 A CA 0.673 52.606 52.037 -0.173 0.000 0.786 36 A CB 0.099 19.037 19.000 -0.104 0.000 1.051 36 A HN 0.925 nan 8.150 nan 0.000 0.508 37 A N 0.121 122.869 122.820 -0.120 0.000 2.076 37 A HA -0.101 4.218 4.320 -0.003 0.000 0.220 37 A C 0.978 178.499 177.584 -0.104 0.000 1.160 37 A CA 1.943 53.919 52.037 -0.101 0.000 0.653 37 A CB -0.581 18.381 19.000 -0.065 0.000 0.801 37 A HN 0.822 nan 8.150 nan 0.000 0.455 38 D N -2.124 118.210 120.400 -0.110 0.000 2.463 38 D HA 0.230 4.869 4.640 -0.003 0.000 0.224 38 D C 0.019 176.235 176.300 -0.139 0.000 1.174 38 D CA 0.242 54.181 54.000 -0.101 0.000 0.829 38 D CB -0.419 40.337 40.800 -0.073 0.000 0.993 38 D HN 0.283 nan 8.370 nan 0.000 0.497 39 D N -0.962 119.317 120.400 -0.202 0.000 2.870 39 D HA -0.162 4.477 4.640 -0.003 0.000 0.228 39 D C -0.967 175.140 176.300 -0.322 0.000 1.147 39 D CA 0.993 54.824 54.000 -0.282 0.000 0.757 39 D CB -1.186 39.495 40.800 -0.198 0.000 1.091 39 D HN 0.196 nan 8.370 nan 0.000 0.429 40 T N -0.160 114.213 114.554 -0.301 0.000 2.888 40 T HA 0.514 4.863 4.350 -0.003 0.000 0.284 40 T C -0.411 174.120 174.700 -0.281 0.000 1.017 40 T CA -0.403 61.562 62.100 -0.225 0.000 1.022 40 T CB 0.823 69.634 68.868 -0.094 0.000 1.013 40 T HN 0.143 nan 8.240 nan 0.000 0.465 41 W N 2.421 123.684 121.300 -0.061 0.000 2.322 41 W HA 0.377 5.037 4.660 0.001 0.000 0.307 41 W C 0.624 177.192 176.519 0.082 0.000 1.220 41 W CA -0.576 56.745 57.345 -0.041 0.000 1.210 41 W CB 0.515 29.850 29.460 -0.209 0.000 1.223 41 W HN 0.514 nan 8.180 nan 0.000 0.511 42 E N 5.263 125.710 120.200 0.411 0.000 2.151 42 E HA 0.240 4.588 4.350 -0.003 0.000 0.275 42 E C -2.154 174.726 176.600 0.467 0.000 0.936 42 E CA -2.151 54.456 56.400 0.344 0.000 0.777 42 E CB 1.254 31.067 29.700 0.187 0.000 1.108 42 E HN -0.043 nan 8.360 nan 0.000 0.401 43 P HA -0.070 nan 4.420 nan 0.000 0.264 43 P C -0.653 176.721 177.300 0.123 0.000 1.193 43 P CA 0.423 63.592 63.100 0.116 0.000 0.763 43 P CB 0.349 32.101 31.700 0.087 0.000 0.810 44 F N 2.724 122.604 119.950 -0.118 0.000 2.667 44 F HA 0.580 5.104 4.527 -0.005 0.000 0.288 44 F C 0.021 175.785 175.800 -0.060 0.000 1.086 44 F CA 0.476 58.467 58.000 -0.016 0.000 1.297 44 F CB 0.653 39.710 39.000 0.096 0.000 1.059 44 F HN 0.463 nan 8.300 nan 0.000 0.624 45 A N -0.116 122.641 122.820 -0.105 0.000 2.549 45 A HA 0.594 4.912 4.320 -0.003 0.000 0.291 45 A C -1.175 176.287 177.584 -0.205 0.000 1.034 45 A CA -0.022 51.892 52.037 -0.205 0.000 0.655 45 A CB 0.286 19.167 19.000 -0.199 0.000 1.299 45 A HN 0.592 nan 8.150 nan 0.000 0.427 46 S N -0.546 115.011 115.700 -0.238 0.000 2.570 46 S HA 0.979 5.447 4.470 -0.003 0.000 0.270 46 S C -0.201 174.246 174.600 -0.256 0.000 1.149 46 S CA 0.051 58.049 58.200 -0.338 0.000 0.837 46 S CB 1.316 64.204 63.200 -0.520 0.000 1.124 46 S HN 2.667 nan 8.310 nan 0.000 0.465 47 G N 0.479 109.118 108.800 -0.268 0.000 2.554 47 G HA2 0.638 4.596 3.960 -0.003 0.000 0.306 47 G HA3 0.638 4.596 3.960 -0.003 0.000 0.306 47 G C -2.294 172.505 174.900 -0.168 0.000 1.320 47 G CA -0.932 44.059 45.100 -0.181 0.000 0.800 47 G HN 0.737 nan 8.290 nan 0.000 0.481 48 K N 0.649 120.977 120.400 -0.120 0.000 2.482 48 K HA 0.538 4.856 4.320 -0.003 0.000 0.251 48 K C -0.103 176.441 176.600 -0.092 0.000 0.936 48 K CA -0.686 55.541 56.287 -0.099 0.000 0.791 48 K CB 2.156 34.612 32.500 -0.072 0.000 1.213 48 K HN 0.825 nan 8.250 nan 0.000 0.428 49 T N -0.492 113.998 114.554 -0.107 0.000 2.932 49 T HA 0.072 4.420 4.350 -0.003 0.000 0.312 49 T C 0.788 175.444 174.700 -0.073 0.000 1.071 49 T CA -0.541 61.493 62.100 -0.109 0.000 1.128 49 T CB 0.724 69.504 68.868 -0.146 0.000 0.984 49 T HN 0.554 nan 8.240 nan 0.000 0.549 50 S N 1.716 117.383 115.700 -0.055 0.000 2.623 50 S HA 0.302 4.771 4.470 -0.003 0.000 0.278 50 S C 1.184 175.769 174.600 -0.024 0.000 1.148 50 S CA -0.940 57.245 58.200 -0.026 0.000 1.028 50 S CB 0.449 63.650 63.200 0.001 0.000 1.145 50 S HN 0.720 nan 8.310 nan 0.000 0.523 51 E N 1.016 121.211 120.200 -0.008 0.000 2.209 51 E HA -0.101 4.248 4.350 -0.003 0.000 0.196 51 E C 1.745 178.342 176.600 -0.005 0.000 0.993 51 E CA 1.542 57.940 56.400 -0.003 0.000 0.819 51 E CB -0.474 29.227 29.700 0.002 0.000 0.745 51 E HN 0.744 nan 8.360 nan 0.000 0.477 52 S N -1.277 114.420 115.700 -0.005 0.000 2.572 52 S HA 0.335 4.804 4.470 -0.003 0.000 0.228 52 S C 1.309 175.891 174.600 -0.030 0.000 0.963 52 S CA 0.291 58.489 58.200 -0.005 0.000 0.939 52 S CB 0.497 63.707 63.200 0.017 0.000 0.804 52 S HN 0.226 nan 8.310 nan 0.000 0.480 53 G N 0.757 109.525 108.800 -0.053 0.000 2.249 53 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.273 53 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.273 53 G C -0.313 174.516 174.900 -0.118 0.000 1.036 53 G CA 0.373 45.414 45.100 -0.098 0.000 0.824 53 G HN 0.633 nan 8.290 nan 0.000 0.504 54 E N -1.484 118.648 120.200 -0.112 0.000 2.277 54 E HA 0.746 5.095 4.350 -0.003 0.000 0.266 54 E C -0.868 175.594 176.600 -0.229 0.000 0.901 54 E CA -1.124 55.153 56.400 -0.205 0.000 0.782 54 E CB 2.165 31.741 29.700 -0.206 0.000 1.228 54 E HN 0.202 nan 8.360 nan 0.000 0.424 55 L N 2.646 123.651 121.223 -0.362 0.000 2.504 55 L HA 0.371 4.710 4.340 -0.003 0.000 0.265 55 L C -1.797 174.863 176.870 -0.349 0.000 0.975 55 L CA -0.202 54.480 54.840 -0.263 0.000 0.864 55 L CB 0.724 42.677 42.059 -0.178 0.000 1.212 55 L HN 0.584 nan 8.230 nan 0.000 0.416 56 H N 2.611 121.647 119.070 -0.057 0.000 2.710 56 H HA 0.839 5.393 4.556 -0.003 0.000 0.361 56 H C 0.847 176.138 175.328 -0.061 0.000 1.175 56 H CA -0.597 55.419 56.048 -0.054 0.000 1.206 56 H CB 1.789 31.527 29.762 -0.042 0.000 1.750 56 H HN 0.676 nan 8.280 nan 0.000 0.553 57 G N 0.001 108.846 108.800 0.075 0.000 2.141 57 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.231 57 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.231 57 G C 0.832 175.705 174.900 -0.045 0.000 0.984 57 G CA 0.373 45.476 45.100 0.005 0.000 0.660 57 G HN 0.553 nan 8.290 nan 0.000 0.525 58 L N -0.734 120.452 121.223 -0.061 0.000 2.083 58 L HA 0.192 4.530 4.340 -0.003 0.000 0.209 58 L C 1.669 178.463 176.870 -0.127 0.000 1.083 58 L CA 2.032 56.815 54.840 -0.094 0.000 0.752 58 L CB -0.140 41.874 42.059 -0.074 0.000 0.899 58 L HN 0.451 nan 8.230 nan 0.000 0.433 59 T N -2.500 111.994 114.554 -0.100 0.000 2.665 59 T HA 0.417 4.766 4.350 -0.003 0.000 0.303 59 T C -0.829 173.855 174.700 -0.026 0.000 1.334 59 T CA -0.111 61.939 62.100 -0.084 0.000 1.011 59 T CB 1.607 70.478 68.868 0.005 0.000 1.573 59 T HN 0.195 nan 8.240 nan 0.000 0.492 60 T N -1.139 113.439 114.554 0.040 0.000 2.910 60 T HA 0.573 4.922 4.350 -0.003 0.000 0.287 60 T C 0.926 175.729 174.700 0.172 0.000 1.050 60 T CA -0.309 61.837 62.100 0.078 0.000 1.011 60 T CB 1.668 70.569 68.868 0.056 0.000 1.195 60 T HN 0.600 nan 8.240 nan 0.000 0.540 61 E N 0.230 120.523 120.200 0.155 0.000 2.077 61 E HA -0.135 4.213 4.350 -0.003 0.000 0.193 61 E C 1.914 178.626 176.600 0.187 0.000 0.989 61 E CA 1.715 58.228 56.400 0.189 0.000 0.800 61 E CB -0.185 29.590 29.700 0.125 0.000 0.746 61 E HN 0.794 nan 8.360 nan 0.000 0.452 62 E N 0.290 120.574 120.200 0.140 0.000 2.106 62 E HA -0.185 4.163 4.350 -0.003 0.000 0.192 62 E C 1.894 178.593 176.600 0.165 0.000 0.984 62 E CA 1.388 57.863 56.400 0.124 0.000 0.806 62 E CB -0.078 29.673 29.700 0.084 0.000 0.750 62 E HN 0.375 nan 8.360 nan 0.000 0.458 63 E N -0.986 119.333 120.200 0.199 0.000 2.107 63 E HA -0.126 4.223 4.350 -0.003 0.000 0.191 63 E C -0.123 176.768 176.600 0.484 0.000 0.982 63 E CA 0.205 56.762 56.400 0.261 0.000 0.809 63 E CB -0.036 29.770 29.700 0.176 0.000 0.756 63 E HN 0.162 nan 8.360 nan 0.000 0.459 64 F N 2.933 123.044 119.950 0.268 0.000 2.619 64 F HA 0.133 4.659 4.527 -0.003 0.000 0.350 64 F C -0.035 175.841 175.800 0.126 0.000 1.259 64 F CA -1.159 56.967 58.000 0.210 0.000 1.204 64 F CB -0.489 38.579 39.000 0.113 0.000 1.556 64 F HN -0.226 nan 8.300 nan 0.000 0.650 65 V N 1.266 121.290 119.914 0.185 0.000 3.234 65 V HA 0.449 4.568 4.120 -0.003 0.000 0.317 65 V C 0.531 176.598 176.094 -0.046 0.000 1.081 65 V CA -1.270 61.054 62.300 0.040 0.000 1.037 65 V CB 0.676 32.556 31.823 0.094 0.000 1.148 65 V HN 0.439 nan 8.190 nan 0.000 0.453 66 E N 0.471 120.639 120.200 -0.053 0.000 2.492 66 E HA 0.409 4.757 4.350 -0.003 0.000 0.266 66 E C 0.370 176.965 176.600 -0.008 0.000 1.047 66 E CA 1.326 57.693 56.400 -0.055 0.000 0.968 66 E CB 0.304 29.981 29.700 -0.037 0.000 0.960 66 E HN 1.291 nan 8.360 nan 0.000 0.452 67 G N 0.847 109.637 108.800 -0.016 0.000 2.369 67 G HA2 0.107 4.065 3.960 -0.003 0.000 0.307 67 G HA3 0.107 4.065 3.960 -0.003 0.000 0.307 67 G C -1.478 173.371 174.900 -0.085 0.000 1.327 67 G CA -1.104 43.939 45.100 -0.095 0.000 0.963 67 G HN 0.352 nan 8.290 nan 0.000 0.590 68 I N 1.050 121.490 120.570 -0.217 0.000 2.321 68 I HA 0.527 4.695 4.170 -0.003 0.000 0.291 68 I C -0.583 175.410 176.117 -0.206 0.000 0.998 68 I CA -0.501 60.708 61.300 -0.153 0.000 1.227 68 I CB 0.948 38.886 38.000 -0.104 0.000 1.368 68 I HN 0.427 nan 8.210 nan 0.000 0.466 69 Y N 4.769 124.844 120.300 -0.374 0.000 2.528 69 Y HA 0.600 5.149 4.550 -0.002 0.000 0.335 69 Y C 0.052 175.853 175.900 -0.165 0.000 1.093 69 Y CA -1.055 56.881 58.100 -0.272 0.000 1.134 69 Y CB 1.668 39.767 38.460 -0.601 0.000 1.253 69 Y HN 0.369 nan 8.280 nan 0.000 0.478 70 K N 1.196 121.653 120.400 0.095 0.000 2.507 70 K HA 0.671 4.989 4.320 -0.003 0.000 0.252 70 K C -2.216 174.464 176.600 0.134 0.000 0.943 70 K CA -0.513 55.750 56.287 -0.040 0.000 0.808 70 K CB 1.269 33.384 32.500 -0.642 0.000 1.142 70 K HN 0.508 nan 8.250 nan 0.000 0.426 71 V N 4.315 124.335 119.914 0.177 0.000 2.350 71 V HA 0.251 4.369 4.120 -0.003 0.000 0.276 71 V C -0.435 175.700 176.094 0.069 0.000 1.028 71 V CA -0.511 61.873 62.300 0.141 0.000 0.860 71 V CB 1.115 33.034 31.823 0.160 0.000 0.990 71 V HN 0.834 nan 8.190 nan 0.000 0.453 72 E N 5.943 126.183 120.200 0.066 0.000 2.145 72 E HA 0.531 4.879 4.350 -0.003 0.000 0.270 72 E C -1.210 175.392 176.600 0.002 0.000 0.906 72 E CA -0.614 55.781 56.400 -0.007 0.000 0.761 72 E CB 1.297 30.978 29.700 -0.032 0.000 1.116 72 E HN 0.651 nan 8.360 nan 0.000 0.408 73 I N 3.803 124.350 120.570 -0.039 0.000 2.339 73 I HA 0.142 4.310 4.170 -0.003 0.000 0.290 73 I C -0.227 175.877 176.117 -0.022 0.000 0.994 73 I CA -0.793 60.475 61.300 -0.054 0.000 1.191 73 I CB 1.432 39.359 38.000 -0.122 0.000 1.343 73 I HN 0.518 nan 8.210 nan 0.000 0.458 74 D N 5.131 125.536 120.400 0.010 0.000 2.508 74 D HA 0.035 4.674 4.640 -0.003 0.000 0.224 74 D C 1.452 177.770 176.300 0.031 0.000 1.171 74 D CA -0.089 53.941 54.000 0.050 0.000 1.006 74 D CB 0.693 41.532 40.800 0.065 0.000 1.073 74 D HN 0.661 nan 8.370 nan 0.000 0.513 75 T N 0.145 114.717 114.554 0.031 0.000 2.904 75 T HA -0.149 4.199 4.350 -0.003 0.000 0.267 75 T C 1.828 176.646 174.700 0.196 0.000 1.059 75 T CA 0.761 62.887 62.100 0.044 0.000 1.137 75 T CB 0.086 68.998 68.868 0.073 0.000 0.879 75 T HN 0.236 nan 8.240 nan 0.000 0.467 76 K N 1.211 121.732 120.400 0.202 0.000 2.032 76 K HA -0.068 4.250 4.320 -0.003 0.000 0.209 76 K C 2.554 179.256 176.600 0.170 0.000 1.048 76 K CA 1.570 57.984 56.287 0.211 0.000 0.927 76 K CB -0.316 32.259 32.500 0.124 0.000 0.712 76 K HN 0.326 nan 8.250 nan 0.000 0.441 77 S N -0.248 115.524 115.700 0.120 0.000 2.402 77 S HA -0.145 4.324 4.470 -0.003 0.000 0.229 77 S C 1.530 176.179 174.600 0.081 0.000 1.021 77 S CA 0.996 59.249 58.200 0.089 0.000 0.974 77 S CB -0.422 62.822 63.200 0.073 0.000 0.800 77 S HN 0.405 nan 8.310 nan 0.000 0.484 78 Y N 0.881 121.131 120.300 -0.082 0.000 2.114 78 Y HA -0.156 4.393 4.550 -0.002 0.000 0.284 78 Y C 1.826 177.619 175.900 -0.177 0.000 1.143 78 Y CA 1.136 59.107 58.100 -0.215 0.000 1.135 78 Y CB -0.633 37.565 38.460 -0.437 0.000 0.980 78 Y HN 0.282 nan 8.280 nan 0.000 0.499 79 W N 0.757 122.016 121.300 -0.069 0.000 2.409 79 W HA -0.128 4.531 4.660 -0.003 0.000 0.299 79 W C 2.379 178.830 176.519 -0.113 0.000 1.203 79 W CA 0.682 57.941 57.345 -0.142 0.000 1.298 79 W CB -0.121 29.350 29.460 0.019 0.000 1.127 79 W HN -0.198 nan 8.180 nan 0.000 0.528 80 K N 0.384 120.893 120.400 0.181 0.000 2.063 80 K HA -0.145 4.174 4.320 -0.003 0.000 0.208 80 K C 1.861 178.484 176.600 0.039 0.000 1.048 80 K CA 1.520 57.866 56.287 0.098 0.000 0.928 80 K CB -0.996 31.551 32.500 0.079 0.000 0.713 80 K HN 0.138 nan 8.250 nan 0.000 0.442 81 A N 0.440 123.256 122.820 -0.008 0.000 2.261 81 A HA 0.069 4.388 4.320 -0.003 0.000 0.208 81 A C 1.560 179.100 177.584 -0.072 0.000 1.223 81 A CA 0.498 52.511 52.037 -0.039 0.000 0.833 81 A CB -0.285 18.685 19.000 -0.051 0.000 0.830 81 A HN 0.194 nan 8.150 nan 0.000 0.483 82 L N -2.653 118.539 121.223 -0.052 0.000 3.086 82 L HA 0.298 4.636 4.340 -0.003 0.000 0.274 82 L C 1.512 178.403 176.870 0.035 0.000 1.184 82 L CA 0.579 55.397 54.840 -0.036 0.000 1.002 82 L CB 0.624 42.637 42.059 -0.076 0.000 1.383 82 L HN 0.513 nan 8.230 nan 0.000 0.582 83 G N 1.012 109.837 108.800 0.042 0.000 2.217 83 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.246 83 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.246 83 G C 0.175 175.108 174.900 0.056 0.000 0.990 83 G CA -0.128 44.998 45.100 0.043 0.000 0.627 83 G HN 0.205 nan 8.290 nan 0.000 0.522 84 I N 2.191 122.813 120.570 0.087 0.000 2.392 84 I HA 0.447 4.616 4.170 -0.003 0.000 0.295 84 I C 0.159 176.323 176.117 0.078 0.000 0.985 84 I CA -0.598 60.741 61.300 0.064 0.000 1.221 84 I CB 1.898 39.912 38.000 0.023 0.000 1.366 84 I HN 0.078 nan 8.210 nan 0.000 0.467 85 S N 7.891 123.617 115.700 0.043 0.000 2.411 85 S HA 0.390 4.859 4.470 -0.003 0.000 0.294 85 S C -2.103 172.478 174.600 -0.032 0.000 1.115 85 S CA -1.024 57.197 58.200 0.035 0.000 1.071 85 S CB 0.453 63.676 63.200 0.038 0.000 0.967 85 S HN 0.454 nan 8.310 nan 0.000 0.488 86 P HA 0.350 nan 4.420 nan 0.000 0.281 86 P C 0.414 177.523 177.300 -0.319 0.000 1.281 86 P CA -0.754 62.204 63.100 -0.237 0.000 0.811 86 P CB 0.780 32.465 31.700 -0.026 0.000 1.154 87 F N 0.335 119.851 119.950 -0.722 0.000 2.147 87 F HA 0.078 4.603 4.527 -0.002 0.000 0.291 87 F C 0.977 176.529 175.800 -0.414 0.000 1.093 87 F CA 0.886 58.431 58.000 -0.760 0.000 1.263 87 F CB -0.912 37.440 39.000 -1.080 0.000 1.036 87 F HN 0.270 nan 8.300 nan 0.000 0.481 88 H N 0.576 119.533 119.070 -0.188 0.000 2.551 88 H HA 0.167 4.721 4.556 -0.003 0.000 0.358 88 H C 1.216 176.447 175.328 -0.163 0.000 1.151 88 H CA 0.043 55.974 56.048 -0.194 0.000 1.374 88 H CB 0.646 30.474 29.762 0.112 0.000 1.473 88 H HN 0.081 nan 8.280 nan 0.000 0.574 89 E N 1.175 121.298 120.200 -0.129 0.000 2.122 89 E HA -0.029 4.320 4.350 -0.003 0.000 0.190 89 E C 0.385 176.971 176.600 -0.024 0.000 0.977 89 E CA 0.942 57.258 56.400 -0.140 0.000 0.820 89 E CB 0.275 29.807 29.700 -0.279 0.000 0.770 89 E HN 0.788 nan 8.360 nan 0.000 0.462 90 H N -3.044 116.034 119.070 0.014 0.000 2.887 90 H HA 0.639 5.194 4.556 -0.002 0.000 0.290 90 H C -1.497 173.726 175.328 -0.175 0.000 1.429 90 H CA -0.906 55.108 56.048 -0.057 0.000 1.137 90 H CB 0.972 30.702 29.762 -0.054 0.000 1.824 90 H HN -0.071 nan 8.280 nan 0.000 0.520 91 A N 1.349 124.127 122.820 -0.070 0.000 2.332 91 A HA 0.465 4.784 4.320 -0.003 0.000 0.300 91 A C -0.565 176.981 177.584 -0.063 0.000 1.153 91 A CA -0.602 51.208 52.037 -0.378 0.000 0.764 91 A CB 0.867 19.337 19.000 -0.884 0.000 1.174 91 A HN 0.658 nan 8.150 nan 0.000 0.467 92 E N 1.442 121.685 120.200 0.072 0.000 2.210 92 E HA 0.643 4.991 4.350 -0.003 0.000 0.266 92 E C -1.437 175.223 176.600 0.100 0.000 0.883 92 E CA -0.912 55.528 56.400 0.066 0.000 0.761 92 E CB 2.103 31.830 29.700 0.044 0.000 1.156 92 E HN 0.187 nan 8.360 nan 0.000 0.412 93 V N 3.233 123.210 119.914 0.105 0.000 2.378 93 V HA 0.290 4.409 4.120 -0.003 0.000 0.288 93 V C -0.427 175.833 176.094 0.278 0.000 1.016 93 V CA -0.831 61.571 62.300 0.170 0.000 0.840 93 V CB 1.377 33.277 31.823 0.128 0.000 0.994 93 V HN 0.611 nan 8.190 nan 0.000 0.431 94 V N 6.766 126.847 119.914 0.278 0.000 2.435 94 V HA 0.742 4.860 4.120 -0.003 0.000 0.290 94 V C -0.452 175.895 176.094 0.421 0.000 1.030 94 V CA -0.441 62.035 62.300 0.294 0.000 0.881 94 V CB 1.191 33.135 31.823 0.200 0.000 0.983 94 V HN 0.835 nan 8.190 nan 0.000 0.445 95 F N 1.155 121.183 119.950 0.131 0.000 2.693 95 F HA 0.723 5.250 4.527 -0.000 0.000 0.309 95 F C -0.514 175.348 175.800 0.104 0.000 1.129 95 F CA -1.028 57.031 58.000 0.098 0.000 0.948 95 F CB 1.062 40.097 39.000 0.059 0.000 1.315 95 F HN 0.264 nan 8.300 nan 0.000 0.447 96 T N 2.042 116.651 114.554 0.091 0.000 2.806 96 T HA 0.785 5.134 4.350 -0.003 0.000 0.290 96 T C -0.231 174.482 174.700 0.021 0.000 0.966 96 T CA -0.073 62.021 62.100 -0.009 0.000 1.060 96 T CB 1.168 70.065 68.868 0.048 0.000 0.927 96 T HN 0.977 nan 8.240 nan 0.000 0.485 97 A N 3.116 125.850 122.820 -0.143 0.000 2.401 97 A HA 0.686 5.005 4.320 -0.003 0.000 0.310 97 A C 0.368 177.848 177.584 -0.172 0.000 1.075 97 A CA -1.008 50.885 52.037 -0.240 0.000 0.746 97 A CB 0.558 19.065 19.000 -0.822 0.000 1.277 97 A HN 0.828 nan 8.150 nan 0.000 0.425 98 N N 1.116 119.812 118.700 -0.007 0.000 2.716 98 N HA -0.182 4.556 4.740 -0.003 0.000 0.250 98 N C -0.009 175.488 175.510 -0.021 0.000 1.033 98 N CA 1.254 54.289 53.050 -0.025 0.000 0.727 98 N CB -0.804 37.568 38.487 -0.191 0.000 0.950 98 N HN 0.863 nan 8.380 nan 0.000 0.541 99 D N -0.738 119.672 120.400 0.017 0.000 2.289 99 D HA -0.054 4.584 4.640 -0.003 0.000 0.207 99 D C 0.882 177.191 176.300 0.015 0.000 0.966 99 D CA 0.738 54.744 54.000 0.010 0.000 0.868 99 D CB -0.140 40.672 40.800 0.021 0.000 0.943 99 D HN 0.397 nan 8.370 nan 0.000 0.514 100 S N 0.005 115.720 115.700 0.025 0.000 2.222 100 S HA 0.546 5.014 4.470 -0.003 0.000 0.173 100 S C 0.705 175.313 174.600 0.015 0.000 1.466 100 S CA -0.168 58.044 58.200 0.019 0.000 1.184 100 S CB 0.227 63.441 63.200 0.023 0.000 1.168 100 S HN 0.504 nan 8.310 nan 0.000 0.475 101 G N 2.934 111.740 108.800 0.009 0.000 2.916 101 G HA2 -0.134 3.825 3.960 -0.003 0.000 0.533 101 G HA3 -0.134 3.825 3.960 -0.003 0.000 0.533 101 G C -3.040 171.868 174.900 0.012 0.000 1.516 101 G CA -0.777 44.328 45.100 0.008 0.000 0.944 101 G HN 0.557 nan 8.290 nan 0.000 0.555 102 P HA 0.380 nan 4.420 nan 0.000 0.272 102 P C 0.005 177.325 177.300 0.034 0.000 1.223 102 P CA 0.071 63.191 63.100 0.033 0.000 0.784 102 P CB 0.699 32.431 31.700 0.053 0.000 0.923 103 R N 1.351 121.888 120.500 0.062 0.000 2.831 103 R HA 0.496 4.834 4.340 -0.003 0.000 0.266 103 R C -0.151 176.124 176.300 -0.041 0.000 1.051 103 R CA -0.937 55.112 56.100 -0.086 0.000 0.943 103 R CB 1.709 31.808 30.300 -0.334 0.000 1.228 103 R HN 0.464 nan 8.270 nan 0.000 0.467 104 R N 1.070 121.452 120.500 -0.195 0.000 2.387 104 R HA 0.420 4.759 4.340 -0.003 0.000 0.314 104 R C -1.005 175.142 176.300 -0.255 0.000 0.958 104 R CA -0.518 55.551 56.100 -0.052 0.000 0.846 104 R CB 1.199 31.490 30.300 -0.016 0.000 1.147 104 R HN 0.444 nan 8.270 nan 0.000 0.447 105 Y N 0.400 120.751 120.300 0.086 0.000 2.364 105 Y HA 0.278 4.826 4.550 -0.002 0.000 0.340 105 Y C 0.323 176.197 175.900 -0.043 0.000 0.975 105 Y CA -0.634 57.472 58.100 0.009 0.000 1.089 105 Y CB 2.451 40.932 38.460 0.035 0.000 1.192 105 Y HN 0.366 nan 8.280 nan 0.000 0.454 106 T N 5.419 119.999 114.554 0.044 0.000 2.893 106 T HA 0.414 4.762 4.350 -0.003 0.000 0.324 106 T C -0.359 174.314 174.700 -0.046 0.000 1.082 106 T CA -0.491 61.603 62.100 -0.010 0.000 0.983 106 T CB -0.092 68.763 68.868 -0.022 0.000 1.005 106 T HN 0.306 nan 8.240 nan 0.000 0.475 107 I N 3.623 124.152 120.570 -0.069 0.000 2.322 107 I HA 0.463 4.631 4.170 -0.003 0.000 0.292 107 I C 0.628 176.700 176.117 -0.074 0.000 1.060 107 I CA -0.548 60.694 61.300 -0.096 0.000 1.309 107 I CB 0.129 38.060 38.000 -0.115 0.000 1.415 107 I HN 0.555 nan 8.210 nan 0.000 0.492 108 A N 5.978 128.764 122.820 -0.056 0.000 2.330 108 A HA 0.891 5.209 4.320 -0.003 0.000 0.327 108 A C -0.270 177.300 177.584 -0.024 0.000 1.155 108 A CA -0.477 51.533 52.037 -0.045 0.000 0.803 108 A CB 1.394 20.375 19.000 -0.032 0.000 1.208 108 A HN 0.793 nan 8.150 nan 0.000 0.477 109 A N 1.513 124.316 122.820 -0.028 0.000 2.414 109 A HA 0.701 5.020 4.320 -0.003 0.000 0.306 109 A C -1.351 176.241 177.584 0.014 0.000 1.054 109 A CA -0.453 51.588 52.037 0.007 0.000 0.724 109 A CB 1.278 20.261 19.000 -0.028 0.000 1.267 109 A HN 1.525 nan 8.150 nan 0.000 0.418 110 L N 2.871 124.139 121.223 0.075 0.000 2.298 110 L HA 0.670 5.008 4.340 -0.003 0.000 0.284 110 L C -1.152 175.825 176.870 0.179 0.000 1.013 110 L CA -0.218 54.680 54.840 0.096 0.000 0.824 110 L CB 0.817 42.931 42.059 0.092 0.000 1.221 110 L HN 0.622 nan 8.230 nan 0.000 0.418 111 L N 4.011 125.355 121.223 0.201 0.000 2.334 111 L HA 0.742 5.080 4.340 -0.003 0.000 0.275 111 L C 0.056 177.263 176.870 0.563 0.000 1.036 111 L CA -0.443 54.630 54.840 0.387 0.000 0.807 111 L CB 1.736 43.990 42.059 0.325 0.000 1.231 111 L HN 0.612 nan 8.230 nan 0.000 0.438 112 S N 0.746 116.802 115.700 0.594 0.000 2.556 112 S HA 0.420 4.889 4.470 -0.003 0.000 0.271 112 S C -2.080 172.543 174.600 0.039 0.000 1.135 112 S CA -0.787 57.607 58.200 0.323 0.000 0.858 112 S CB 2.378 65.700 63.200 0.203 0.000 1.114 112 S HN 0.373 nan 8.310 nan 0.000 0.468 113 P HA -0.072 nan 4.420 nan 0.000 0.215 113 P C 0.131 177.344 177.300 -0.145 0.000 1.153 113 P CA 1.535 64.246 63.100 -0.649 0.000 0.853 113 P CB 0.047 31.471 31.700 -0.459 0.000 0.788 114 Y N -1.367 118.915 120.300 -0.031 0.000 2.696 114 Y HA 0.481 5.030 4.550 -0.002 0.000 0.260 114 Y C 0.810 176.815 175.900 0.174 0.000 1.165 114 Y CA -0.202 57.928 58.100 0.050 0.000 1.189 114 Y CB 0.525 38.907 38.460 -0.129 0.000 1.180 114 Y HN -0.107 nan 8.280 nan 0.000 0.538 115 S N 0.153 116.086 115.700 0.388 0.000 2.587 115 S HA 0.694 5.163 4.470 -0.003 0.000 0.269 115 S C -2.077 172.708 174.600 0.309 0.000 1.154 115 S CA -0.487 57.887 58.200 0.290 0.000 0.824 115 S CB 1.024 64.312 63.200 0.147 0.000 1.118 115 S HN 0.216 nan 8.310 nan 0.000 0.462 116 Y N -0.711 119.639 120.300 0.083 0.000 2.573 116 Y HA 0.781 5.330 4.550 -0.003 0.000 0.328 116 Y C -1.038 174.873 175.900 0.018 0.000 1.170 116 Y CA -0.716 57.411 58.100 0.044 0.000 1.078 116 Y CB 0.849 39.303 38.460 -0.010 0.000 1.341 116 Y HN 0.625 nan 8.280 nan 0.000 0.459 117 S N 1.624 117.455 115.700 0.218 0.000 2.526 117 S HA 0.816 5.285 4.470 -0.003 0.000 0.293 117 S C -1.359 173.342 174.600 0.168 0.000 1.092 117 S CA -0.188 58.083 58.200 0.120 0.000 0.980 117 S CB 1.833 65.074 63.200 0.069 0.000 1.048 117 S HN 1.031 nan 8.310 nan 0.000 0.483 118 T N 2.069 116.698 114.554 0.125 0.000 2.933 118 T HA 0.686 5.035 4.350 -0.003 0.000 0.305 118 T C -1.133 173.593 174.700 0.044 0.000 1.092 118 T CA -0.265 61.889 62.100 0.090 0.000 1.008 118 T CB 1.811 70.752 68.868 0.121 0.000 1.102 118 T HN 0.660 nan 8.240 nan 0.000 0.469 119 T N 1.649 116.212 114.554 0.015 0.000 2.883 119 T HA 0.802 5.150 4.350 -0.003 0.000 0.301 119 T C -1.588 173.093 174.700 -0.031 0.000 1.158 119 T CA -0.252 61.846 62.100 -0.003 0.000 1.007 119 T CB 1.390 70.258 68.868 0.001 0.000 1.186 119 T HN 0.952 nan 8.240 nan 0.000 0.499 120 A N 1.962 124.759 122.820 -0.039 0.000 2.374 120 A HA 0.804 5.122 4.320 -0.003 0.000 0.317 120 A C -1.197 176.361 177.584 -0.044 0.000 1.094 120 A CA -0.562 51.437 52.037 -0.064 0.000 0.765 120 A CB 1.681 20.618 19.000 -0.105 0.000 1.268 120 A HN 0.723 nan 8.150 nan 0.000 0.438 121 V N 2.722 122.606 119.914 -0.049 0.000 2.349 121 V HA 0.395 4.513 4.120 -0.003 0.000 0.284 121 V C -0.547 175.486 176.094 -0.102 0.000 1.014 121 V CA -0.456 61.809 62.300 -0.057 0.000 0.826 121 V CB 1.216 33.013 31.823 -0.043 0.000 1.009 121 V HN 0.639 nan 8.190 nan 0.000 0.431 122 V N 4.456 124.286 119.914 -0.140 0.000 2.370 122 V HA 0.691 4.809 4.120 -0.003 0.000 0.283 122 V C 0.351 176.330 176.094 -0.191 0.000 1.023 122 V CA -0.321 61.815 62.300 -0.274 0.000 0.857 122 V CB 1.735 33.380 31.823 -0.297 0.000 0.985 122 V HN 0.971 nan 8.190 nan 0.000 0.443 123 T N 0.692 115.126 114.554 -0.200 0.000 2.893 123 T HA 0.500 4.848 4.350 -0.003 0.000 0.291 123 T C -0.579 174.050 174.700 -0.119 0.000 1.028 123 T CA -0.826 61.202 62.100 -0.120 0.000 0.995 123 T CB 1.867 70.689 68.868 -0.077 0.000 1.051 123 T HN 0.402 nan 8.240 nan 0.000 0.470 124 N N 3.075 121.728 118.700 -0.077 0.000 2.414 124 N HA 0.368 5.107 4.740 -0.003 0.000 0.256 124 N C -1.115 174.376 175.510 -0.032 0.000 1.029 124 N CA -2.288 50.729 53.050 -0.055 0.000 0.948 124 N CB 1.227 39.689 38.487 -0.042 0.000 1.102 124 N HN 0.448 nan 8.380 nan 0.000 0.496 125 P HA -0.107 nan 4.420 nan 0.000 0.222 125 P C -0.283 177.016 177.300 -0.002 0.000 1.147 125 P CA 0.987 64.085 63.100 -0.004 0.000 0.790 125 P CB 0.339 32.046 31.700 0.012 0.000 0.780 126 K N -1.878 118.519 120.400 -0.005 0.000 2.815 126 K HA -0.038 4.281 4.320 -0.003 0.000 0.200 126 K C -0.335 176.266 176.600 0.001 0.000 1.354 126 K CA 0.105 56.390 56.287 -0.003 0.000 0.659 126 K CB -1.115 31.384 32.500 -0.001 0.000 2.489 126 K HN 0.228 nan 8.250 nan 0.000 0.587 127 E N 0.000 120.202 120.200 0.003 0.000 2.725 127 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 127 E CA 0.000 56.405 56.400 0.009 0.000 0.976 127 E CB 0.000 29.710 29.700 0.016 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440