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 3do4_1_C DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE AEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP 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 0.000 174.984 174.990 -0.009 0.000 1.270 10 C CA 0.000 59.024 59.018 0.010 0.000 1.963 10 C CB 0.000 27.770 27.740 0.050 0.000 2.134 11 P HA 0.135 nan 4.420 nan 0.000 0.236 11 P C -0.135 177.056 177.300 -0.182 0.000 1.177 11 P CA 0.477 63.548 63.100 -0.048 0.000 0.773 11 P CB 0.392 32.088 31.700 -0.007 0.000 0.878 12 L N -0.022 121.042 121.223 -0.266 0.000 2.541 12 L HA 0.551 4.891 4.340 -0.000 0.000 0.266 12 L C -1.177 175.602 176.870 -0.151 0.000 0.966 12 L CA -0.603 54.059 54.840 -0.297 0.000 0.871 12 L CB 1.862 43.530 42.059 -0.652 0.000 1.232 12 L HN -0.224 nan 8.230 nan 0.000 0.408 13 M N 4.784 124.322 119.600 -0.103 0.000 2.518 13 M HA 0.663 5.143 4.480 -0.000 0.000 0.300 13 M C -1.826 174.394 176.300 -0.134 0.000 1.175 13 M CA -0.655 54.568 55.300 -0.129 0.000 0.890 13 M CB 2.417 34.966 32.600 -0.084 0.000 1.710 13 M HN 0.325 nan 8.290 nan 0.000 0.453 14 V N 3.835 123.644 119.914 -0.174 0.000 2.531 14 V HA 0.499 4.619 4.120 -0.000 0.000 0.301 14 V C -0.642 175.351 176.094 -0.169 0.000 1.034 14 V CA -0.826 61.387 62.300 -0.145 0.000 0.865 14 V CB 2.135 33.881 31.823 -0.129 0.000 0.995 14 V HN 0.823 nan 8.190 nan 0.000 0.424 15 K N 3.549 123.871 120.400 -0.131 0.000 2.270 15 K HA 0.825 5.145 4.320 -0.000 0.000 0.255 15 K C -1.636 174.897 176.600 -0.111 0.000 0.936 15 K CA -0.501 55.712 56.287 -0.125 0.000 0.809 15 K CB 2.072 34.514 32.500 -0.097 0.000 1.131 15 K HN 0.473 nan 8.250 nan 0.000 0.427 16 V N 5.699 125.535 119.914 -0.130 0.000 2.483 16 V HA 0.433 4.553 4.120 -0.000 0.000 0.297 16 V C -0.541 175.467 176.094 -0.144 0.000 1.027 16 V CA -0.869 61.340 62.300 -0.152 0.000 0.855 16 V CB 1.361 33.049 31.823 -0.225 0.000 0.995 16 V HN 0.722 nan 8.190 nan 0.000 0.424 17 L N 3.141 124.305 121.223 -0.099 0.000 2.330 17 L HA 0.673 5.013 4.340 -0.000 0.000 0.271 17 L C -0.677 176.166 176.870 -0.046 0.000 1.013 17 L CA -0.573 54.231 54.840 -0.060 0.000 0.816 17 L CB 2.256 44.308 42.059 -0.011 0.000 1.287 17 L HN 0.583 nan 8.230 nan 0.000 0.435 18 D N 0.827 121.228 120.400 0.002 0.000 2.344 18 D HA 0.366 5.006 4.640 -0.000 0.000 0.239 18 D C 0.266 176.679 176.300 0.188 0.000 1.064 18 D CA -0.341 53.727 54.000 0.115 0.000 0.829 18 D CB 2.306 43.180 40.800 0.122 0.000 1.129 18 D HN 0.589 nan 8.370 nan 0.000 0.506 19 A N 3.297 126.270 122.820 0.255 0.000 2.123 19 A HA 0.030 4.350 4.320 -0.000 0.000 0.214 19 A C 1.926 179.620 177.584 0.184 0.000 1.152 19 A CA 0.479 52.627 52.037 0.185 0.000 0.728 19 A CB 0.110 19.209 19.000 0.167 0.000 0.814 19 A HN 0.480 nan 8.150 nan 0.000 0.464 20 V N -0.851 119.229 119.914 0.277 0.000 2.649 20 V HA -0.020 4.099 4.120 -0.000 0.000 0.248 20 V C 2.287 178.490 176.094 0.183 0.000 1.054 20 V CA 1.775 64.215 62.300 0.233 0.000 1.073 20 V CB -0.467 31.549 31.823 0.322 0.000 0.699 20 V HN 0.532 nan 8.190 nan 0.000 0.463 21 R N -0.899 119.713 120.500 0.186 0.000 2.487 21 R HA 0.309 4.649 4.340 -0.000 0.000 0.272 21 R C 1.164 177.525 176.300 0.101 0.000 0.928 21 R CA 0.551 56.734 56.100 0.138 0.000 1.077 21 R CB 1.003 31.394 30.300 0.151 0.000 1.265 21 R HN 0.463 nan 8.270 nan 0.000 0.537 22 G N 2.203 111.065 108.800 0.103 0.000 2.370 22 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.293 22 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.293 22 G C -0.268 174.667 174.900 0.058 0.000 0.992 22 G CA 0.821 45.965 45.100 0.074 0.000 1.247 22 G HN 0.414 nan 8.290 nan 0.000 0.505 23 S N -1.056 114.679 115.700 0.058 0.000 2.615 23 S HA 0.837 5.307 4.470 -0.000 0.000 0.269 23 S C -3.237 171.373 174.600 0.017 0.000 1.161 23 S CA -1.401 56.821 58.200 0.038 0.000 0.817 23 S CB 2.477 65.704 63.200 0.046 0.000 1.131 23 S HN 0.160 nan 8.310 nan 0.000 0.467 24 P HA 0.359 nan 4.420 nan 0.000 0.266 24 P C -0.922 176.348 177.300 -0.050 0.000 1.195 24 P CA 0.015 63.095 63.100 -0.033 0.000 0.768 24 P CB 0.178 31.863 31.700 -0.026 0.000 0.838 25 A N 4.365 127.096 122.820 -0.149 0.000 2.279 25 A HA 0.418 4.737 4.320 -0.000 0.000 0.306 25 A C -0.004 177.471 177.584 -0.183 0.000 1.300 25 A CA -0.477 51.377 52.037 -0.304 0.000 0.925 25 A CB -0.645 17.928 19.000 -0.711 0.000 1.152 25 A HN 0.488 nan 8.150 nan 0.000 0.544 26 I N 1.965 122.538 120.570 0.005 0.000 2.385 26 I HA 0.188 4.358 4.170 -0.000 0.000 0.294 26 I C 0.478 176.614 176.117 0.033 0.000 0.988 26 I CA -0.176 61.129 61.300 0.009 0.000 1.265 26 I CB 0.984 38.999 38.000 0.026 0.000 1.388 26 I HN 0.906 nan 8.210 nan 0.000 0.480 27 N N 2.644 121.334 118.700 -0.017 0.000 2.756 27 N HA -0.138 4.602 4.740 -0.000 0.000 0.248 27 N C -1.077 174.422 175.510 -0.018 0.000 1.062 27 N CA 0.006 53.046 53.050 -0.017 0.000 0.696 27 N CB -0.540 37.949 38.487 0.003 0.000 0.946 27 N HN 0.189 nan 8.380 nan 0.000 0.548 28 V N 0.807 120.674 119.914 -0.079 0.000 2.383 28 V HA 0.617 4.736 4.120 -0.000 0.000 0.275 28 V C 0.828 176.841 176.094 -0.136 0.000 1.036 28 V CA -0.502 61.728 62.300 -0.117 0.000 0.889 28 V CB 1.383 33.063 31.823 -0.237 0.000 0.985 28 V HN 0.362 nan 8.190 nan 0.000 0.459 29 A N 5.509 128.255 122.820 -0.122 0.000 2.488 29 A HA 0.558 4.878 4.320 -0.000 0.000 0.249 29 A C -0.279 177.113 177.584 -0.320 0.000 1.083 29 A CA -0.060 51.846 52.037 -0.219 0.000 0.768 29 A CB 0.250 19.164 19.000 -0.144 0.000 1.017 29 A HN 0.715 nan 8.150 nan 0.000 0.496 30 V N 5.136 124.789 119.914 -0.436 0.000 2.531 30 V HA 0.381 4.500 4.120 -0.000 0.000 0.301 30 V C -0.725 175.060 176.094 -0.516 0.000 1.034 30 V CA -0.609 61.459 62.300 -0.385 0.000 0.865 30 V CB 1.498 33.189 31.823 -0.221 0.000 0.995 30 V HN 0.925 nan 8.190 nan 0.000 0.424 31 H N 3.372 122.367 119.070 -0.125 0.000 2.589 31 H HA 0.571 5.127 4.556 -0.000 0.000 0.335 31 H C -0.904 174.223 175.328 -0.335 0.000 1.019 31 H CA -0.450 55.447 56.048 -0.251 0.000 1.213 31 H CB 2.237 31.870 29.762 -0.215 0.000 1.472 31 H HN 0.391 nan 8.280 nan 0.000 0.508 32 V N 5.132 124.889 119.914 -0.262 0.000 2.435 32 V HA 0.334 4.453 4.120 -0.000 0.000 0.290 32 V C -0.290 175.613 176.094 -0.318 0.000 1.030 32 V CA -0.547 61.688 62.300 -0.109 0.000 0.881 32 V CB 0.808 32.730 31.823 0.165 0.000 0.983 32 V HN 0.446 nan 8.190 nan 0.000 0.445 33 F N 2.971 123.009 119.950 0.147 0.000 2.575 33 F HA 0.727 5.253 4.527 -0.000 0.000 0.330 33 F C 0.300 176.229 175.800 0.215 0.000 1.056 33 F CA -0.856 57.276 58.000 0.220 0.000 0.964 33 F CB 1.579 40.681 39.000 0.170 0.000 1.258 33 F HN 0.281 nan 8.300 nan 0.000 0.484 34 R N 1.306 122.067 120.500 0.435 0.000 2.670 34 R HA 0.371 4.711 4.340 -0.000 0.000 0.289 34 R C -1.055 175.275 176.300 0.050 0.000 0.965 34 R CA -0.932 55.164 56.100 -0.007 0.000 0.899 34 R CB 1.732 31.827 30.300 -0.342 0.000 1.173 34 R HN 0.688 nan 8.270 nan 0.000 0.456 35 K N 2.144 122.342 120.400 -0.338 0.000 2.339 35 K HA 0.247 4.567 4.320 -0.000 0.000 0.286 35 K C -0.600 175.755 176.600 -0.408 0.000 1.050 35 K CA -0.100 55.729 56.287 -0.765 0.000 0.956 35 K CB 1.108 32.975 32.500 -1.055 0.000 0.990 35 K HN 0.646 nan 8.250 nan 0.000 0.475 36 A N 3.295 125.917 122.820 -0.330 0.000 2.351 36 A HA 0.375 4.695 4.320 -0.000 0.000 0.257 36 A C 1.287 178.753 177.584 -0.196 0.000 1.087 36 A CA 0.371 52.291 52.037 -0.195 0.000 0.798 36 A CB 0.664 19.583 19.000 -0.135 0.000 1.033 36 A HN 0.970 nan 8.150 nan 0.000 0.488 37 A N 1.302 124.040 122.820 -0.136 0.000 1.969 37 A HA -0.257 4.063 4.320 -0.000 0.000 0.223 37 A C 1.198 178.709 177.584 -0.121 0.000 1.218 37 A CA 2.290 54.259 52.037 -0.115 0.000 0.667 37 A CB -0.752 18.201 19.000 -0.078 0.000 0.826 37 A HN 0.856 nan 8.150 nan 0.000 0.472 38 D N -1.529 118.797 120.400 -0.123 0.000 2.370 38 D HA 0.232 4.872 4.640 -0.000 0.000 0.230 38 D C -0.422 175.785 176.300 -0.156 0.000 1.143 38 D CA 0.511 54.441 54.000 -0.117 0.000 0.834 38 D CB -0.349 40.398 40.800 -0.088 0.000 0.944 38 D HN 0.410 nan 8.370 nan 0.000 0.504 39 D N 0.118 120.387 120.400 -0.217 0.000 3.059 39 D HA -0.147 4.493 4.640 -0.000 0.000 0.220 39 D C -0.182 175.881 176.300 -0.396 0.000 1.169 39 D CA 1.572 55.394 54.000 -0.297 0.000 0.902 39 D CB -1.627 39.048 40.800 -0.208 0.000 1.116 39 D HN 0.533 nan 8.370 nan 0.000 0.417 40 T N -3.705 110.626 114.554 -0.372 0.000 2.925 40 T HA 0.601 4.951 4.350 -0.000 0.000 0.285 40 T C -0.065 174.374 174.700 -0.436 0.000 1.021 40 T CA -0.881 61.018 62.100 -0.335 0.000 1.042 40 T CB 1.206 69.986 68.868 -0.147 0.000 1.037 40 T HN 0.171 nan 8.240 nan 0.000 0.481 41 W N 1.073 122.312 121.300 -0.101 0.000 2.322 41 W HA 0.514 5.173 4.660 -0.000 0.000 0.307 41 W C 0.612 177.152 176.519 0.035 0.000 1.220 41 W CA -0.498 56.792 57.345 -0.091 0.000 1.210 41 W CB 0.715 29.984 29.460 -0.318 0.000 1.223 41 W HN 0.768 nan 8.180 nan 0.000 0.511 42 E N 4.699 125.142 120.200 0.405 0.000 2.176 42 E HA 0.363 4.713 4.350 -0.000 0.000 0.267 42 E C -2.304 174.589 176.600 0.488 0.000 0.893 42 E CA -2.562 54.042 56.400 0.340 0.000 0.761 42 E CB 1.457 31.269 29.700 0.186 0.000 1.133 42 E HN -0.000 nan 8.360 nan 0.000 0.409 43 P HA -0.040 nan 4.420 nan 0.000 0.265 43 P C -0.973 176.423 177.300 0.160 0.000 1.187 43 P CA 0.484 63.701 63.100 0.195 0.000 0.766 43 P CB 0.365 32.128 31.700 0.105 0.000 0.820 44 F N 2.840 122.738 119.950 -0.085 0.000 2.531 44 F HA 0.591 5.118 4.527 -0.000 0.000 0.273 44 F C -0.092 175.708 175.800 -0.000 0.000 0.960 44 F CA 0.481 58.495 58.000 0.025 0.000 1.207 44 F CB 0.385 39.467 39.000 0.138 0.000 1.012 44 F HN 0.373 nan 8.300 nan 0.000 0.738 45 A N -0.075 122.737 122.820 -0.013 0.000 2.612 45 A HA 0.682 5.002 4.320 -0.000 0.000 0.293 45 A C -1.060 176.489 177.584 -0.058 0.000 1.075 45 A CA 0.120 52.106 52.037 -0.085 0.000 0.680 45 A CB 0.856 19.872 19.000 0.027 0.000 1.279 45 A HN 0.586 nan 8.150 nan 0.000 0.411 46 S N -0.516 115.142 115.700 -0.071 0.000 2.656 46 S HA 0.970 5.440 4.470 -0.000 0.000 0.273 46 S C -0.307 174.232 174.600 -0.101 0.000 1.168 46 S CA 0.112 58.261 58.200 -0.084 0.000 0.817 46 S CB 1.217 64.428 63.200 0.019 0.000 1.146 46 S HN 2.713 nan 8.310 nan 0.000 0.475 47 G N 0.283 108.990 108.800 -0.154 0.000 2.368 47 G HA2 0.538 4.498 3.960 -0.000 0.000 0.293 47 G HA3 0.538 4.498 3.960 -0.000 0.000 0.293 47 G C -2.372 172.429 174.900 -0.166 0.000 1.467 47 G CA -0.893 44.127 45.100 -0.134 0.000 0.804 47 G HN 0.719 nan 8.290 nan 0.000 0.535 48 K N 0.161 120.489 120.400 -0.121 0.000 2.375 48 K HA 0.636 4.956 4.320 -0.000 0.000 0.249 48 K C -0.031 176.505 176.600 -0.106 0.000 0.942 48 K CA -0.785 55.431 56.287 -0.118 0.000 0.806 48 K CB 2.186 34.638 32.500 -0.080 0.000 1.227 48 K HN 0.771 nan 8.250 nan 0.000 0.430 49 T N -0.713 113.771 114.554 -0.118 0.000 2.901 49 T HA 0.074 4.423 4.350 -0.000 0.000 0.301 49 T C 0.887 175.544 174.700 -0.073 0.000 1.012 49 T CA -0.676 61.357 62.100 -0.111 0.000 1.135 49 T CB 0.701 69.487 68.868 -0.137 0.000 0.936 49 T HN 0.611 nan 8.240 nan 0.000 0.539 50 S N 2.365 118.032 115.700 -0.056 0.000 2.647 50 S HA 0.073 4.543 4.470 -0.000 0.000 0.251 50 S C 1.229 175.814 174.600 -0.025 0.000 1.320 50 S CA -0.564 57.621 58.200 -0.026 0.000 0.968 50 S CB 0.103 63.306 63.200 0.004 0.000 1.005 50 S HN 0.788 nan 8.310 nan 0.000 0.576 51 E N 0.664 120.858 120.200 -0.009 0.000 2.107 51 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 51 E C 2.315 178.911 176.600 -0.006 0.000 0.982 51 E CA 1.354 57.751 56.400 -0.005 0.000 0.809 51 E CB -0.366 29.335 29.700 0.001 0.000 0.756 51 E HN 0.797 nan 8.360 nan 0.000 0.459 52 S N -1.030 114.669 115.700 -0.002 0.000 2.561 52 S HA 0.070 4.539 4.470 -0.000 0.000 0.225 52 S C 1.509 176.092 174.600 -0.028 0.000 0.977 52 S CA 0.827 59.026 58.200 -0.003 0.000 0.926 52 S CB 0.238 63.451 63.200 0.022 0.000 0.769 52 S HN 0.309 nan 8.310 nan 0.000 0.533 53 G N 0.498 109.267 108.800 -0.052 0.000 2.141 53 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.242 53 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.242 53 G C -0.294 174.535 174.900 -0.119 0.000 0.982 53 G CA 0.174 45.220 45.100 -0.091 0.000 0.662 53 G HN 0.638 nan 8.290 nan 0.000 0.527 54 E N -0.972 119.155 120.200 -0.121 0.000 2.232 54 E HA 0.755 5.105 4.350 -0.000 0.000 0.264 54 E C -0.918 175.525 176.600 -0.261 0.000 0.973 54 E CA -1.167 55.096 56.400 -0.228 0.000 0.849 54 E CB 2.152 31.677 29.700 -0.291 0.000 1.198 54 E HN 0.214 nan 8.360 nan 0.000 0.407 55 L N 2.138 123.126 121.223 -0.390 0.000 2.471 55 L HA 0.273 4.613 4.340 -0.000 0.000 0.263 55 L C -1.576 175.089 176.870 -0.343 0.000 0.985 55 L CA -0.426 54.251 54.840 -0.272 0.000 0.868 55 L CB 0.603 42.545 42.059 -0.194 0.000 1.203 55 L HN 0.534 nan 8.230 nan 0.000 0.429 56 H N 3.210 122.246 119.070 -0.056 0.000 2.499 56 H HA 0.686 5.242 4.556 -0.000 0.000 0.340 56 H C 0.477 175.774 175.328 -0.052 0.000 1.148 56 H CA 0.039 56.055 56.048 -0.052 0.000 1.215 56 H CB 2.083 31.819 29.762 -0.043 0.000 1.529 56 H HN 0.772 nan 8.280 nan 0.000 0.510 57 G N 2.538 111.381 108.800 0.072 0.000 2.643 57 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.280 57 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.280 57 G C -0.014 174.878 174.900 -0.014 0.000 1.120 57 G CA -0.238 44.874 45.100 0.020 0.000 1.165 57 G HN 0.554 nan 8.290 nan 0.000 0.540 58 L N 1.067 122.277 121.223 -0.022 0.000 3.110 58 L HA 0.456 4.796 4.340 -0.000 0.000 0.266 58 L C 1.107 177.984 176.870 0.013 0.000 1.257 58 L CA 0.260 55.092 54.840 -0.015 0.000 1.038 58 L CB 0.060 42.119 42.059 -0.000 0.000 1.395 58 L HN 1.362 nan 8.230 nan 0.000 0.566 59 T N -3.113 111.438 114.554 -0.004 0.000 0.545 59 T HA -0.038 4.311 4.350 -0.000 0.000 0.773 59 T C -0.285 174.462 174.700 0.079 0.000 0.992 59 T CA -0.357 61.760 62.100 0.028 0.000 4.074 59 T CB -0.759 68.115 68.868 0.009 0.000 2.302 59 T HN 0.348 nan 8.240 nan 0.000 0.398 60 A N 3.037 125.908 122.820 0.085 0.000 2.257 60 A HA 0.778 5.098 4.320 -0.000 0.000 0.290 60 A C 1.811 179.510 177.584 0.191 0.000 1.201 60 A CA 0.597 52.700 52.037 0.108 0.000 0.863 60 A CB 0.034 19.077 19.000 0.072 0.000 1.256 60 A HN 1.795 nan 8.150 nan 0.000 0.506 61 E N 0.074 120.385 120.200 0.184 0.000 2.354 61 E HA -0.321 4.029 4.350 -0.000 0.000 0.214 61 E C 1.182 177.886 176.600 0.172 0.000 1.072 61 E CA 2.478 58.994 56.400 0.193 0.000 0.855 61 E CB -0.461 29.319 29.700 0.132 0.000 0.742 61 E HN 0.787 nan 8.360 nan 0.000 0.475 62 E N -0.221 120.067 120.200 0.146 0.000 2.042 62 E HA -0.097 4.252 4.350 -0.000 0.000 0.189 62 E C 2.105 178.801 176.600 0.160 0.000 0.974 62 E CA 0.801 57.274 56.400 0.121 0.000 0.806 62 E CB 0.084 29.835 29.700 0.085 0.000 0.769 62 E HN 0.207 nan 8.360 nan 0.000 0.451 63 E N 0.409 120.727 120.200 0.197 0.000 2.031 63 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 63 E C 0.575 177.470 176.600 0.492 0.000 0.994 63 E CA 0.576 57.139 56.400 0.272 0.000 0.800 63 E CB -0.377 29.436 29.700 0.187 0.000 0.752 63 E HN 0.085 nan 8.360 nan 0.000 0.447 64 F N 3.028 123.175 119.950 0.328 0.000 2.651 64 F HA 0.089 4.616 4.527 -0.000 0.000 0.347 64 F C 0.169 176.078 175.800 0.183 0.000 1.284 64 F CA -0.908 57.260 58.000 0.281 0.000 1.175 64 F CB -0.307 38.780 39.000 0.144 0.000 1.542 64 F HN -0.332 nan 8.300 nan 0.000 0.661 65 V N 1.773 121.726 119.914 0.065 0.000 3.036 65 V HA 0.345 4.465 4.120 -0.000 0.000 0.308 65 V C 0.644 176.651 176.094 -0.146 0.000 1.070 65 V CA -1.239 61.049 62.300 -0.021 0.000 1.056 65 V CB 1.023 32.873 31.823 0.046 0.000 1.084 65 V HN 0.483 nan 8.190 nan 0.000 0.471 66 E N 0.906 121.043 120.200 -0.106 0.000 2.481 66 E HA 0.389 4.739 4.350 -0.000 0.000 0.263 66 E C 0.188 176.730 176.600 -0.097 0.000 0.992 66 E CA 1.489 57.833 56.400 -0.094 0.000 0.938 66 E CB 0.542 30.212 29.700 -0.049 0.000 0.933 66 E HN 1.344 nan 8.360 nan 0.000 0.453 67 G N 2.672 111.416 108.800 -0.094 0.000 2.359 67 G HA2 0.102 4.062 3.960 -0.000 0.000 0.293 67 G HA3 0.102 4.062 3.960 -0.000 0.000 0.293 67 G C -1.113 173.658 174.900 -0.216 0.000 1.300 67 G CA -0.616 44.359 45.100 -0.208 0.000 0.888 67 G HN 0.474 nan 8.290 nan 0.000 0.541 68 I N 1.141 121.527 120.570 -0.306 0.000 2.312 68 I HA 0.439 4.608 4.170 -0.000 0.000 0.290 68 I C -0.630 175.359 176.117 -0.214 0.000 1.008 68 I CA -0.599 60.603 61.300 -0.163 0.000 1.226 68 I CB 0.860 38.830 38.000 -0.050 0.000 1.371 68 I HN 0.357 nan 8.210 nan 0.000 0.468 69 Y N 4.793 124.850 120.300 -0.405 0.000 2.534 69 Y HA 0.527 5.077 4.550 -0.000 0.000 0.329 69 Y C 0.152 175.813 175.900 -0.399 0.000 1.154 69 Y CA -1.052 56.816 58.100 -0.386 0.000 1.192 69 Y CB 1.438 39.474 38.460 -0.706 0.000 1.275 69 Y HN 0.415 nan 8.280 nan 0.000 0.491 70 K N 0.917 121.191 120.400 -0.210 0.000 2.545 70 K HA 0.671 4.990 4.320 -0.000 0.000 0.252 70 K C -2.267 174.328 176.600 -0.009 0.000 0.948 70 K CA -0.524 55.588 56.287 -0.291 0.000 0.827 70 K CB 1.284 33.224 32.500 -0.934 0.000 1.128 70 K HN 0.503 nan 8.250 nan 0.000 0.429 71 V N 3.738 123.709 119.914 0.095 0.000 2.383 71 V HA 0.307 4.427 4.120 -0.000 0.000 0.275 71 V C -0.417 175.701 176.094 0.040 0.000 1.036 71 V CA -0.490 61.864 62.300 0.090 0.000 0.889 71 V CB 1.123 33.019 31.823 0.122 0.000 0.985 71 V HN 0.882 nan 8.190 nan 0.000 0.459 72 E N 4.959 125.172 120.200 0.022 0.000 2.199 72 E HA 0.643 4.993 4.350 -0.000 0.000 0.265 72 E C -1.442 175.133 176.600 -0.041 0.000 0.882 72 E CA -0.614 55.775 56.400 -0.018 0.000 0.759 72 E CB 1.659 31.361 29.700 0.004 0.000 1.148 72 E HN 0.649 nan 8.360 nan 0.000 0.412 73 I N 3.635 124.173 120.570 -0.054 0.000 2.389 73 I HA 0.179 4.349 4.170 -0.000 0.000 0.288 73 I C -0.726 175.373 176.117 -0.030 0.000 0.999 73 I CA -0.818 60.431 61.300 -0.085 0.000 1.129 73 I CB 1.707 39.628 38.000 -0.132 0.000 1.288 73 I HN 0.530 nan 8.210 nan 0.000 0.444 74 D N 4.479 124.861 120.400 -0.029 0.000 2.494 74 D HA 0.067 4.707 4.640 -0.000 0.000 0.217 74 D C 1.247 177.572 176.300 0.042 0.000 1.153 74 D CA -0.250 53.781 54.000 0.052 0.000 0.954 74 D CB 0.754 41.604 40.800 0.083 0.000 1.034 74 D HN 0.653 nan 8.370 nan 0.000 0.518 75 T N 0.323 114.919 114.554 0.070 0.000 3.014 75 T HA -0.058 4.291 4.350 -0.000 0.000 0.263 75 T C 1.722 176.562 174.700 0.234 0.000 1.078 75 T CA 0.393 62.552 62.100 0.099 0.000 1.135 75 T CB -0.018 68.936 68.868 0.143 0.000 0.895 75 T HN 0.243 nan 8.240 nan 0.000 0.480 76 K N 1.191 121.721 120.400 0.217 0.000 2.057 76 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 76 K C 2.512 179.218 176.600 0.177 0.000 1.049 76 K CA 1.575 57.997 56.287 0.224 0.000 0.931 76 K CB -0.319 32.265 32.500 0.141 0.000 0.714 76 K HN 0.377 nan 8.250 nan 0.000 0.440 77 S N 0.238 116.010 115.700 0.120 0.000 2.356 77 S HA -0.184 4.286 4.470 -0.000 0.000 0.223 77 S C 1.629 176.253 174.600 0.040 0.000 1.032 77 S CA 1.347 59.592 58.200 0.075 0.000 1.005 77 S CB -0.607 62.630 63.200 0.061 0.000 0.867 77 S HN 0.416 nan 8.310 nan 0.000 0.449 78 Y N 1.092 121.318 120.300 -0.124 0.000 2.069 78 Y HA -0.301 4.248 4.550 -0.000 0.000 0.278 78 Y C 1.914 177.619 175.900 -0.326 0.000 1.175 78 Y CA 1.821 59.745 58.100 -0.294 0.000 1.134 78 Y CB -0.532 37.656 38.460 -0.454 0.000 0.965 78 Y HN 0.300 nan 8.280 nan 0.000 0.498 79 W N 0.423 121.766 121.300 0.073 0.000 2.436 79 W HA -0.051 4.608 4.660 -0.001 0.000 0.284 79 W C 2.356 178.847 176.519 -0.047 0.000 1.225 79 W CA 1.063 58.401 57.345 -0.012 0.000 1.271 79 W CB -0.143 29.370 29.460 0.088 0.000 1.114 79 W HN -0.079 nan 8.180 nan 0.000 0.559 80 K N 0.378 120.876 120.400 0.163 0.000 2.025 80 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 80 K C 2.269 178.878 176.600 0.015 0.000 1.049 80 K CA 1.275 57.616 56.287 0.089 0.000 0.933 80 K CB -0.736 31.812 32.500 0.080 0.000 0.714 80 K HN 0.049 nan 8.250 nan 0.000 0.438 81 A N 1.236 124.030 122.820 -0.043 0.000 2.214 81 A HA -0.160 4.159 4.320 -0.000 0.000 0.221 81 A C 1.647 179.171 177.584 -0.100 0.000 1.167 81 A CA 1.405 53.390 52.037 -0.086 0.000 0.670 81 A CB -0.526 18.395 19.000 -0.132 0.000 0.797 81 A HN 0.251 nan 8.150 nan 0.000 0.477 82 L N -2.630 118.543 121.223 -0.084 0.000 3.016 82 L HA 0.331 4.671 4.340 -0.000 0.000 0.267 82 L C 1.362 178.251 176.870 0.032 0.000 1.182 82 L CA 0.323 55.130 54.840 -0.056 0.000 0.997 82 L CB -0.018 41.986 42.059 -0.091 0.000 1.354 82 L HN 0.495 nan 8.230 nan 0.000 0.569 83 G N 1.573 110.399 108.800 0.044 0.000 2.143 83 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 83 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 83 G C -0.028 174.927 174.900 0.092 0.000 0.991 83 G CA 0.020 45.155 45.100 0.059 0.000 0.689 83 G HN 0.291 nan 8.290 nan 0.000 0.522 84 I N 1.269 121.926 120.570 0.147 0.000 2.377 84 I HA 0.421 4.591 4.170 -0.000 0.000 0.293 84 I C 0.512 176.728 176.117 0.166 0.000 0.987 84 I CA -0.487 60.914 61.300 0.169 0.000 1.185 84 I CB 2.009 40.163 38.000 0.256 0.000 1.341 84 I HN 0.011 nan 8.210 nan 0.000 0.455 85 S N 8.055 123.823 115.700 0.113 0.000 2.411 85 S HA 0.292 4.762 4.470 -0.000 0.000 0.304 85 S C -2.023 172.597 174.600 0.033 0.000 1.098 85 S CA -1.059 57.194 58.200 0.088 0.000 1.068 85 S CB 0.039 63.289 63.200 0.082 0.000 1.032 85 S HN 0.393 nan 8.310 nan 0.000 0.511 86 P HA 0.216 nan 4.420 nan 0.000 0.276 86 P C 0.635 177.747 177.300 -0.313 0.000 1.261 86 P CA -0.654 62.340 63.100 -0.178 0.000 0.800 86 P CB 0.633 32.357 31.700 0.039 0.000 1.066 87 F N 0.502 119.976 119.950 -0.793 0.000 2.128 87 F HA -0.026 4.501 4.527 0.000 0.000 0.295 87 F C 1.046 176.572 175.800 -0.457 0.000 1.100 87 F CA 1.202 58.734 58.000 -0.780 0.000 1.260 87 F CB -0.692 37.643 39.000 -1.109 0.000 1.009 87 F HN 0.312 nan 8.300 nan 0.000 0.476 88 H N 0.134 119.094 119.070 -0.183 0.000 2.481 88 H HA 0.197 4.753 4.556 -0.000 0.000 0.339 88 H C 1.243 176.464 175.328 -0.177 0.000 1.131 88 H CA -0.253 55.684 56.048 -0.186 0.000 1.301 88 H CB 0.766 30.561 29.762 0.055 0.000 1.476 88 H HN 0.032 nan 8.280 nan 0.000 0.529 89 E N 1.598 121.710 120.200 -0.147 0.000 2.152 89 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 89 E C 0.381 176.970 176.600 -0.019 0.000 0.983 89 E CA 1.062 57.394 56.400 -0.115 0.000 0.818 89 E CB 0.191 29.771 29.700 -0.200 0.000 0.758 89 E HN 0.767 nan 8.360 nan 0.000 0.467 90 H N -2.934 116.170 119.070 0.057 0.000 2.876 90 H HA 0.615 5.171 4.556 -0.000 0.000 0.284 90 H C -1.470 173.778 175.328 -0.132 0.000 1.445 90 H CA -0.850 55.190 56.048 -0.013 0.000 1.141 90 H CB 0.872 30.634 29.762 0.001 0.000 1.816 90 H HN -0.063 nan 8.280 nan 0.000 0.511 91 A N 1.058 123.841 122.820 -0.062 0.000 2.319 91 A HA 0.466 4.786 4.320 -0.000 0.000 0.310 91 A C -0.638 176.924 177.584 -0.036 0.000 1.152 91 A CA -0.637 51.163 52.037 -0.396 0.000 0.783 91 A CB 1.095 19.473 19.000 -1.037 0.000 1.184 91 A HN 0.584 nan 8.150 nan 0.000 0.474 92 E N 1.261 121.525 120.200 0.105 0.000 2.171 92 E HA 0.514 4.864 4.350 -0.000 0.000 0.271 92 E C -1.178 175.488 176.600 0.111 0.000 0.916 92 E CA -0.690 55.775 56.400 0.108 0.000 0.774 92 E CB 2.249 32.026 29.700 0.128 0.000 1.128 92 E HN 0.415 nan 8.360 nan 0.000 0.403 93 V N 3.608 123.582 119.914 0.101 0.000 2.357 93 V HA 0.294 4.414 4.120 -0.000 0.000 0.284 93 V C -0.206 176.026 176.094 0.230 0.000 1.018 93 V CA -0.848 61.550 62.300 0.164 0.000 0.841 93 V CB 1.286 33.195 31.823 0.144 0.000 0.991 93 V HN 0.386 nan 8.190 nan 0.000 0.437 94 V N 6.579 126.627 119.914 0.223 0.000 2.435 94 V HA 0.789 4.908 4.120 -0.000 0.000 0.290 94 V C -0.371 175.952 176.094 0.382 0.000 1.030 94 V CA -0.415 62.017 62.300 0.219 0.000 0.881 94 V CB 1.132 33.030 31.823 0.124 0.000 0.983 94 V HN 0.890 nan 8.190 nan 0.000 0.445 95 F N 0.977 121.001 119.950 0.123 0.000 2.770 95 F HA 0.647 5.174 4.527 0.000 0.000 0.313 95 F C -0.715 175.162 175.800 0.128 0.000 1.154 95 F CA -0.874 57.194 58.000 0.114 0.000 0.923 95 F CB 1.312 40.364 39.000 0.087 0.000 1.301 95 F HN 0.228 nan 8.300 nan 0.000 0.449 96 T N 2.241 116.944 114.554 0.248 0.000 2.749 96 T HA 0.741 5.091 4.350 -0.000 0.000 0.287 96 T C -0.097 174.717 174.700 0.189 0.000 0.970 96 T CA -0.141 62.026 62.100 0.112 0.000 0.980 96 T CB 0.999 69.924 68.868 0.096 0.000 0.924 96 T HN 0.911 nan 8.240 nan 0.000 0.456 97 A N 3.617 126.431 122.820 -0.009 0.000 2.306 97 A HA 0.619 4.938 4.320 -0.000 0.000 0.314 97 A C 0.915 178.467 177.584 -0.052 0.000 1.164 97 A CA -0.774 51.174 52.037 -0.149 0.000 0.822 97 A CB 0.116 18.664 19.000 -0.755 0.000 1.130 97 A HN 0.909 nan 8.150 nan 0.000 0.496 98 N N 1.004 119.791 118.700 0.145 0.000 2.778 98 N HA -0.244 4.496 4.740 -0.000 0.000 0.249 98 N C 0.632 176.182 175.510 0.067 0.000 1.069 98 N CA 1.253 54.366 53.050 0.105 0.000 0.831 98 N CB -1.312 37.164 38.487 -0.018 0.000 1.142 98 N HN 0.961 nan 8.380 nan 0.000 0.573 99 D N 0.235 120.682 120.400 0.078 0.000 2.244 99 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 99 D C 0.096 176.427 176.300 0.051 0.000 1.006 99 D CA 1.483 55.517 54.000 0.056 0.000 0.888 99 D CB -0.320 40.521 40.800 0.068 0.000 0.912 99 D HN 0.366 nan 8.370 nan 0.000 0.452 100 S N 0.201 115.940 115.700 0.066 0.000 2.272 100 S HA 0.547 5.017 4.470 -0.000 0.000 0.207 100 S C 0.370 175.002 174.600 0.054 0.000 1.336 100 S CA -0.355 57.876 58.200 0.052 0.000 1.259 100 S CB 0.980 64.209 63.200 0.048 0.000 1.130 100 S HN 0.731 nan 8.310 nan 0.000 0.444 101 G N 2.681 111.513 108.800 0.053 0.000 2.757 101 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.686 101 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.686 101 G C -3.121 171.830 174.900 0.085 0.000 1.452 101 G CA -1.378 43.757 45.100 0.058 0.000 0.922 101 G HN 0.330 nan 8.290 nan 0.000 0.588 102 P HA 0.183 nan 4.420 nan 0.000 0.264 102 P C 0.139 177.520 177.300 0.134 0.000 1.179 102 P CA 0.364 63.552 63.100 0.147 0.000 0.763 102 P CB 0.390 32.170 31.700 0.134 0.000 0.806 103 R N 2.158 122.778 120.500 0.200 0.000 2.808 103 R HA 0.434 4.774 4.340 -0.000 0.000 0.272 103 R C -0.082 176.240 176.300 0.036 0.000 0.995 103 R CA -1.004 55.099 56.100 0.005 0.000 0.917 103 R CB 1.610 31.755 30.300 -0.257 0.000 1.217 103 R HN 0.434 nan 8.270 nan 0.000 0.471 104 R N 1.301 121.734 120.500 -0.111 0.000 2.308 104 R HA 0.306 4.646 4.340 -0.000 0.000 0.305 104 R C -0.727 175.398 176.300 -0.291 0.000 1.053 104 R CA -0.086 55.967 56.100 -0.078 0.000 0.957 104 R CB 0.624 30.891 30.300 -0.054 0.000 1.022 104 R HN 0.409 nan 8.270 nan 0.000 0.461 105 Y N 0.599 120.879 120.300 -0.033 0.000 2.341 105 Y HA 0.261 4.811 4.550 -0.000 0.000 0.338 105 Y C 0.192 176.022 175.900 -0.118 0.000 0.965 105 Y CA -0.563 57.489 58.100 -0.081 0.000 1.108 105 Y CB 2.325 40.739 38.460 -0.077 0.000 1.180 105 Y HN 0.407 nan 8.280 nan 0.000 0.458 106 T N 5.326 119.878 114.554 -0.004 0.000 2.792 106 T HA 0.556 4.906 4.350 -0.000 0.000 0.280 106 T C -0.370 174.295 174.700 -0.059 0.000 0.990 106 T CA -0.505 61.571 62.100 -0.039 0.000 0.960 106 T CB 0.543 69.383 68.868 -0.046 0.000 0.939 106 T HN 0.402 nan 8.240 nan 0.000 0.439 107 I N 3.137 123.662 120.570 -0.075 0.000 2.328 107 I HA 0.561 4.731 4.170 -0.000 0.000 0.287 107 I C 0.260 176.336 176.117 -0.069 0.000 1.012 107 I CA -0.747 60.502 61.300 -0.085 0.000 1.195 107 I CB 1.057 38.999 38.000 -0.096 0.000 1.350 107 I HN 0.650 nan 8.210 nan 0.000 0.464 108 A N 5.591 128.380 122.820 -0.051 0.000 2.324 108 A HA 0.929 5.249 4.320 -0.000 0.000 0.330 108 A C -0.521 177.050 177.584 -0.021 0.000 1.165 108 A CA -0.441 51.570 52.037 -0.043 0.000 0.813 108 A CB 1.322 20.302 19.000 -0.033 0.000 1.197 108 A HN 0.755 nan 8.150 nan 0.000 0.484 109 A N 1.421 124.227 122.820 -0.024 0.000 2.422 109 A HA 0.699 5.019 4.320 -0.000 0.000 0.302 109 A C -1.376 176.216 177.584 0.013 0.000 1.041 109 A CA -0.411 51.631 52.037 0.009 0.000 0.708 109 A CB 1.275 20.254 19.000 -0.034 0.000 1.257 109 A HN 1.582 nan 8.150 nan 0.000 0.414 110 L N 2.441 123.707 121.223 0.072 0.000 2.365 110 L HA 0.818 5.158 4.340 -0.000 0.000 0.273 110 L C -1.368 175.596 176.870 0.157 0.000 1.000 110 L CA -0.446 54.444 54.840 0.084 0.000 0.819 110 L CB 1.378 43.485 42.059 0.081 0.000 1.284 110 L HN 0.659 nan 8.230 nan 0.000 0.418 111 L N 3.672 125.017 121.223 0.203 0.000 2.401 111 L HA 0.761 5.100 4.340 -0.000 0.000 0.266 111 L C -0.430 176.743 176.870 0.505 0.000 0.991 111 L CA -0.449 54.606 54.840 0.357 0.000 0.818 111 L CB 2.199 44.452 42.059 0.324 0.000 1.321 111 L HN 0.651 nan 8.230 nan 0.000 0.413 112 S N 0.913 116.850 115.700 0.394 0.000 2.570 112 S HA 0.429 4.898 4.470 -0.000 0.000 0.270 112 S C -2.184 172.246 174.600 -0.283 0.000 1.149 112 S CA -0.769 57.465 58.200 0.057 0.000 0.837 112 S CB 2.379 65.620 63.200 0.068 0.000 1.124 112 S HN 0.330 nan 8.310 nan 0.000 0.465 113 P HA -0.086 nan 4.420 nan 0.000 0.215 113 P C 0.122 177.271 177.300 -0.251 0.000 1.157 113 P CA 1.577 64.214 63.100 -0.771 0.000 0.874 113 P CB 0.046 31.466 31.700 -0.466 0.000 0.790 114 Y N -1.776 118.481 120.300 -0.071 0.000 2.681 114 Y HA 0.494 5.044 4.550 -0.000 0.000 0.267 114 Y C 0.629 176.615 175.900 0.142 0.000 1.166 114 Y CA -0.096 58.016 58.100 0.021 0.000 1.209 114 Y CB 0.453 38.829 38.460 -0.140 0.000 1.161 114 Y HN -0.155 nan 8.280 nan 0.000 0.534 115 S N 0.179 116.075 115.700 0.327 0.000 2.558 115 S HA 0.614 5.084 4.470 -0.000 0.000 0.277 115 S C -1.819 172.915 174.600 0.223 0.000 1.143 115 S CA -0.561 57.773 58.200 0.223 0.000 0.865 115 S CB 0.598 63.860 63.200 0.103 0.000 1.102 115 S HN 0.225 nan 8.310 nan 0.000 0.454 116 Y N 0.236 120.543 120.300 0.012 0.000 2.609 116 Y HA 0.827 5.376 4.550 -0.000 0.000 0.336 116 Y C -0.699 175.196 175.900 -0.009 0.000 1.129 116 Y CA -0.665 57.433 58.100 -0.003 0.000 1.040 116 Y CB 0.930 39.356 38.460 -0.055 0.000 1.310 116 Y HN 0.725 nan 8.280 nan 0.000 0.460 117 S N 0.882 116.671 115.700 0.149 0.000 2.599 117 S HA 0.851 5.321 4.470 -0.000 0.000 0.287 117 S C -1.203 173.487 174.600 0.151 0.000 1.105 117 S CA -0.357 57.875 58.200 0.054 0.000 0.899 117 S CB 2.094 65.306 63.200 0.020 0.000 1.100 117 S HN 1.193 nan 8.310 nan 0.000 0.482 118 T N 1.100 115.716 114.554 0.103 0.000 2.952 118 T HA 0.703 5.052 4.350 -0.000 0.000 0.305 118 T C -1.422 173.300 174.700 0.037 0.000 1.064 118 T CA -0.215 61.940 62.100 0.091 0.000 1.008 118 T CB 1.665 70.621 68.868 0.145 0.000 1.078 118 T HN 0.827 nan 8.240 nan 0.000 0.459 119 T N 2.771 117.330 114.554 0.009 0.000 2.909 119 T HA 0.769 5.119 4.350 -0.000 0.000 0.299 119 T C -0.838 173.840 174.700 -0.038 0.000 1.073 119 T CA -0.635 61.458 62.100 -0.011 0.000 0.999 119 T CB 1.630 70.492 68.868 -0.010 0.000 1.098 119 T HN 0.895 nan 8.240 nan 0.000 0.477 120 A N 2.031 124.821 122.820 -0.050 0.000 2.304 120 A HA 0.756 5.075 4.320 -0.000 0.000 0.323 120 A C -0.540 177.006 177.584 -0.063 0.000 1.195 120 A CA -0.594 51.398 52.037 -0.075 0.000 0.826 120 A CB 0.625 19.569 19.000 -0.093 0.000 1.184 120 A HN 0.671 nan 8.150 nan 0.000 0.496 121 V N 3.559 123.430 119.914 -0.072 0.000 2.357 121 V HA 0.391 4.510 4.120 -0.000 0.000 0.284 121 V C -0.435 175.582 176.094 -0.129 0.000 1.018 121 V CA -0.455 61.798 62.300 -0.078 0.000 0.841 121 V CB 1.246 33.033 31.823 -0.060 0.000 0.991 121 V HN 0.607 nan 8.190 nan 0.000 0.437 122 V N 4.761 124.577 119.914 -0.163 0.000 2.378 122 V HA 0.598 4.718 4.120 -0.000 0.000 0.288 122 V C 0.334 176.303 176.094 -0.207 0.000 1.016 122 V CA -0.328 61.798 62.300 -0.290 0.000 0.840 122 V CB 1.834 33.472 31.823 -0.309 0.000 0.994 122 V HN 0.997 nan 8.190 nan 0.000 0.431 123 T N 1.098 115.525 114.554 -0.212 0.000 2.932 123 T HA 0.546 4.896 4.350 -0.000 0.000 0.289 123 T C -0.520 174.109 174.700 -0.120 0.000 1.039 123 T CA -0.884 61.139 62.100 -0.129 0.000 1.024 123 T CB 2.102 70.919 68.868 -0.085 0.000 1.090 123 T HN 0.373 nan 8.240 nan 0.000 0.496 124 N N 2.080 120.737 118.700 -0.072 0.000 2.446 124 N HA 0.504 5.244 4.740 -0.000 0.000 0.265 124 N C -2.170 173.325 175.510 -0.024 0.000 0.975 124 N CA -1.330 51.691 53.050 -0.048 0.000 0.928 124 N CB 0.579 39.044 38.487 -0.036 0.000 1.160 124 N HN 0.544 nan 8.380 nan 0.000 0.495 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.101 63.100 0.002 0.000 0.800 125 P CB 0.000 31.712 31.700 0.020 0.000 0.726