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 3kgs_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA MHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 0.000 175.012 174.990 0.036 0.000 1.270 10 C CA 0.000 59.039 59.018 0.035 0.000 1.963 10 C CB 0.000 27.776 27.740 0.060 0.000 2.134 11 P HA 0.129 nan 4.420 nan 0.000 0.236 11 P C 0.009 177.335 177.300 0.042 0.000 1.177 11 P CA 0.475 63.638 63.100 0.105 0.000 0.773 11 P CB 0.407 32.262 31.700 0.258 0.000 0.878 12 L N -0.062 121.082 121.223 -0.132 0.000 2.439 12 L HA 0.581 4.922 4.340 0.001 0.000 0.270 12 L C -1.065 175.724 176.870 -0.134 0.000 0.972 12 L CA -0.898 53.837 54.840 -0.176 0.000 0.836 12 L CB 2.020 43.791 42.059 -0.480 0.000 1.255 12 L HN -0.224 nan 8.230 nan 0.000 0.404 13 M N 5.197 124.729 119.600 -0.114 0.000 2.464 13 M HA 0.718 5.198 4.480 0.001 0.000 0.308 13 M C -1.830 174.361 176.300 -0.182 0.000 1.127 13 M CA -0.703 54.478 55.300 -0.199 0.000 0.913 13 M CB 2.096 34.571 32.600 -0.208 0.000 1.689 13 M HN 0.387 nan 8.290 nan 0.000 0.445 14 V N 4.093 123.876 119.914 -0.217 0.000 2.487 14 V HA 0.520 4.641 4.120 0.001 0.000 0.298 14 V C -0.756 175.228 176.094 -0.184 0.000 1.028 14 V CA -0.783 61.416 62.300 -0.168 0.000 0.860 14 V CB 1.903 33.643 31.823 -0.139 0.000 0.991 14 V HN 0.812 nan 8.190 nan 0.000 0.427 15 K N 3.381 123.694 120.400 -0.144 0.000 2.270 15 K HA 0.828 5.149 4.320 0.001 0.000 0.255 15 K C -1.646 174.885 176.600 -0.115 0.000 0.936 15 K CA -0.500 55.711 56.287 -0.127 0.000 0.809 15 K CB 2.093 34.535 32.500 -0.097 0.000 1.131 15 K HN 0.495 nan 8.250 nan 0.000 0.427 16 V N 5.554 125.389 119.914 -0.132 0.000 2.531 16 V HA 0.462 4.582 4.120 0.001 0.000 0.301 16 V C -0.656 175.344 176.094 -0.156 0.000 1.034 16 V CA -0.894 61.310 62.300 -0.160 0.000 0.865 16 V CB 1.471 33.152 31.823 -0.236 0.000 0.995 16 V HN 0.695 nan 8.190 nan 0.000 0.424 17 L N 3.103 124.254 121.223 -0.119 0.000 2.342 17 L HA 0.648 4.988 4.340 0.001 0.000 0.271 17 L C -0.734 176.097 176.870 -0.066 0.000 1.008 17 L CA -0.597 54.196 54.840 -0.077 0.000 0.818 17 L CB 2.273 44.320 42.059 -0.019 0.000 1.296 17 L HN 0.566 nan 8.230 nan 0.000 0.427 18 D N 1.440 121.826 120.400 -0.024 0.000 2.373 18 D HA 0.342 4.982 4.640 0.001 0.000 0.227 18 D C 0.397 176.801 176.300 0.173 0.000 1.091 18 D CA -0.317 53.731 54.000 0.081 0.000 0.840 18 D CB 2.192 43.051 40.800 0.098 0.000 1.060 18 D HN 0.617 nan 8.370 nan 0.000 0.502 19 A N 3.368 126.336 122.820 0.248 0.000 2.208 19 A HA 0.052 4.373 4.320 0.001 0.000 0.209 19 A C 1.853 179.560 177.584 0.205 0.000 1.161 19 A CA 0.303 52.458 52.037 0.196 0.000 0.782 19 A CB 0.171 19.277 19.000 0.177 0.000 0.816 19 A HN 0.484 nan 8.150 nan 0.000 0.477 20 V N -0.453 119.641 119.914 0.299 0.000 2.500 20 V HA -0.077 4.044 4.120 0.001 0.000 0.243 20 V C 2.367 178.572 176.094 0.186 0.000 1.039 20 V CA 1.654 64.103 62.300 0.249 0.000 1.053 20 V CB -0.508 31.525 31.823 0.350 0.000 0.695 20 V HN 0.517 nan 8.190 nan 0.000 0.463 21 R N -0.069 120.547 120.500 0.193 0.000 2.290 21 R HA 0.266 4.606 4.340 0.001 0.000 0.197 21 R C 1.317 177.674 176.300 0.096 0.000 0.913 21 R CA 0.622 56.800 56.100 0.130 0.000 1.040 21 R CB 0.326 30.703 30.300 0.127 0.000 0.992 21 R HN 0.531 nan 8.270 nan 0.000 0.500 22 G N 2.299 111.159 108.800 0.099 0.000 2.351 22 G HA2 -0.275 3.685 3.960 0.001 0.000 0.297 22 G HA3 -0.275 3.685 3.960 0.001 0.000 0.297 22 G C -0.204 174.728 174.900 0.054 0.000 1.054 22 G CA 0.609 45.751 45.100 0.070 0.000 1.123 22 G HN 0.433 nan 8.290 nan 0.000 0.512 23 S N -1.046 114.687 115.700 0.055 0.000 2.607 23 S HA 0.887 5.357 4.470 0.001 0.000 0.273 23 S C -2.896 171.713 174.600 0.015 0.000 1.148 23 S CA -1.245 56.977 58.200 0.037 0.000 0.833 23 S CB 3.174 66.404 63.200 0.049 0.000 1.130 23 S HN 0.252 nan 8.310 nan 0.000 0.470 24 P HA 0.290 nan 4.420 nan 0.000 0.267 24 P C -0.789 176.476 177.300 -0.057 0.000 1.200 24 P CA -0.020 63.058 63.100 -0.036 0.000 0.772 24 P CB 0.196 31.880 31.700 -0.026 0.000 0.855 25 A N 4.499 127.221 122.820 -0.164 0.000 2.294 25 A HA 0.358 4.678 4.320 0.001 0.000 0.316 25 A C 0.140 177.599 177.584 -0.208 0.000 1.359 25 A CA -0.512 51.324 52.037 -0.335 0.000 0.956 25 A CB -0.409 18.113 19.000 -0.797 0.000 1.155 25 A HN 0.522 nan 8.150 nan 0.000 0.544 26 I N 2.301 122.860 120.570 -0.019 0.000 2.499 26 I HA 0.241 4.411 4.170 0.001 0.000 0.296 26 I C -0.060 176.075 176.117 0.029 0.000 0.992 26 I CA 0.062 61.362 61.300 0.001 0.000 1.297 26 I CB 0.530 38.547 38.000 0.028 0.000 1.410 26 I HN 0.841 nan 8.210 nan 0.000 0.507 27 N N 3.417 122.112 118.700 -0.008 0.000 2.747 27 N HA -0.153 4.588 4.740 0.001 0.000 0.249 27 N C -0.599 174.909 175.510 -0.003 0.000 1.107 27 N CA 0.444 53.492 53.050 -0.003 0.000 0.707 27 N CB -1.614 36.882 38.487 0.015 0.000 1.054 27 N HN 0.317 nan 8.380 nan 0.000 0.555 28 V N 0.417 120.296 119.914 -0.059 0.000 2.432 28 V HA 0.556 4.676 4.120 0.001 0.000 0.271 28 V C 1.071 177.111 176.094 -0.091 0.000 1.046 28 V CA -0.596 61.650 62.300 -0.090 0.000 0.945 28 V CB 1.346 33.031 31.823 -0.229 0.000 0.992 28 V HN 0.385 nan 8.190 nan 0.000 0.471 29 A N 7.594 130.378 122.820 -0.060 0.000 2.340 29 A HA 0.901 5.222 4.320 0.001 0.000 0.268 29 A C -0.166 177.356 177.584 -0.103 0.000 1.100 29 A CA -0.430 51.554 52.037 -0.088 0.000 0.803 29 A CB 0.597 19.576 19.000 -0.035 0.000 1.043 29 A HN 1.058 nan 8.150 nan 0.000 0.488 30 M N 1.696 121.174 119.600 -0.204 0.000 2.520 30 M HA 0.566 5.047 4.480 0.001 0.000 0.280 30 M C -1.850 174.224 176.300 -0.376 0.000 1.232 30 M CA -0.567 54.632 55.300 -0.169 0.000 0.892 30 M CB 2.047 34.572 32.600 -0.126 0.000 1.728 30 M HN 0.669 nan 8.290 nan 0.000 0.475 31 H N 1.036 120.031 119.070 -0.124 0.000 2.600 31 H HA 0.670 5.227 4.556 0.001 0.000 0.357 31 H C -1.294 173.824 175.328 -0.350 0.000 1.106 31 H CA -0.700 55.181 56.048 -0.278 0.000 1.193 31 H CB 2.797 32.373 29.762 -0.311 0.000 1.594 31 H HN 0.599 nan 8.280 nan 0.000 0.526 32 V N 4.420 124.145 119.914 -0.314 0.000 2.483 32 V HA 0.356 4.476 4.120 0.001 0.000 0.295 32 V C -0.505 175.413 176.094 -0.293 0.000 1.035 32 V CA -0.576 61.650 62.300 -0.123 0.000 0.896 32 V CB 0.915 32.828 31.823 0.150 0.000 0.986 32 V HN 0.463 nan 8.190 nan 0.000 0.447 33 F N 2.677 122.724 119.950 0.162 0.000 2.577 33 F HA 0.738 5.265 4.527 0.001 0.000 0.318 33 F C 0.141 176.072 175.800 0.218 0.000 1.065 33 F CA -0.838 57.285 58.000 0.204 0.000 0.929 33 F CB 1.929 40.973 39.000 0.074 0.000 1.237 33 F HN 0.315 nan 8.300 nan 0.000 0.468 34 R N 1.755 122.487 120.500 0.387 0.000 2.599 34 R HA 0.368 4.708 4.340 0.001 0.000 0.295 34 R C -0.966 175.364 176.300 0.050 0.000 0.963 34 R CA -0.934 55.131 56.100 -0.059 0.000 0.883 34 R CB 1.653 31.701 30.300 -0.421 0.000 1.171 34 R HN 0.743 nan 8.270 nan 0.000 0.450 35 K N 2.941 123.209 120.400 -0.220 0.000 2.383 35 K HA 0.208 4.529 4.320 0.001 0.000 0.286 35 K C -0.540 175.862 176.600 -0.331 0.000 1.051 35 K CA -0.032 55.935 56.287 -0.533 0.000 0.974 35 K CB 0.870 32.904 32.500 -0.776 0.000 0.968 35 K HN 0.648 nan 8.250 nan 0.000 0.475 36 A N 3.629 126.296 122.820 -0.256 0.000 2.272 36 A HA 0.438 4.758 4.320 0.001 0.000 0.275 36 A C 1.205 178.685 177.584 -0.173 0.000 1.096 36 A CA 0.328 52.268 52.037 -0.161 0.000 0.822 36 A CB 0.475 19.419 19.000 -0.093 0.000 1.088 36 A HN 0.952 nan 8.150 nan 0.000 0.495 37 A N 0.289 123.037 122.820 -0.120 0.000 1.948 37 A HA -0.179 4.142 4.320 0.001 0.000 0.220 37 A C 1.344 178.861 177.584 -0.111 0.000 1.177 37 A CA 2.190 54.163 52.037 -0.106 0.000 0.636 37 A CB -0.757 18.199 19.000 -0.072 0.000 0.815 37 A HN 0.899 nan 8.150 nan 0.000 0.449 38 D N -1.430 118.908 120.400 -0.105 0.000 2.323 38 D HA 0.039 4.680 4.640 0.001 0.000 0.239 38 D C -0.327 175.890 176.300 -0.139 0.000 1.129 38 D CA 0.630 54.569 54.000 -0.101 0.000 0.865 38 D CB -0.480 40.276 40.800 -0.073 0.000 0.913 38 D HN 0.406 nan 8.370 nan 0.000 0.517 39 D N -0.449 119.833 120.400 -0.197 0.000 3.079 39 D HA -0.153 4.488 4.640 0.001 0.000 0.214 39 D C -0.086 175.995 176.300 -0.365 0.000 1.145 39 D CA 1.451 55.282 54.000 -0.282 0.000 0.958 39 D CB -2.032 38.639 40.800 -0.214 0.000 1.117 39 D HN 0.589 nan 8.370 nan 0.000 0.416 40 T N -3.195 111.183 114.554 -0.294 0.000 2.934 40 T HA 0.500 4.851 4.350 0.001 0.000 0.283 40 T C 0.152 174.663 174.700 -0.316 0.000 1.005 40 T CA -0.737 61.202 62.100 -0.268 0.000 1.041 40 T CB 1.196 70.003 68.868 -0.101 0.000 1.042 40 T HN 0.145 nan 8.240 nan 0.000 0.505 41 W N 1.418 122.679 121.300 -0.065 0.000 2.387 41 W HA 0.393 5.053 4.660 0.001 0.000 0.310 41 W C 0.557 177.122 176.519 0.077 0.000 1.181 41 W CA -0.651 56.669 57.345 -0.042 0.000 1.333 41 W CB 0.346 29.682 29.460 -0.208 0.000 1.286 41 W HN 0.645 nan 8.180 nan 0.000 0.455 42 E N 4.756 125.185 120.200 0.382 0.000 2.216 42 E HA 0.238 4.589 4.350 0.001 0.000 0.279 42 E C -2.133 174.741 176.600 0.457 0.000 0.997 42 E CA -2.138 54.459 56.400 0.329 0.000 0.817 42 E CB 1.002 30.818 29.700 0.193 0.000 1.096 42 E HN -0.041 nan 8.360 nan 0.000 0.393 43 P HA -0.099 nan 4.420 nan 0.000 0.262 43 P C -0.815 176.602 177.300 0.194 0.000 1.182 43 P CA 0.574 63.786 63.100 0.187 0.000 0.761 43 P CB 0.290 32.061 31.700 0.118 0.000 0.795 44 F N 3.515 123.436 119.950 -0.048 0.000 2.549 44 F HA 0.581 5.108 4.527 0.001 0.000 0.275 44 F C 0.190 175.976 175.800 -0.023 0.000 0.990 44 F CA 0.610 58.631 58.000 0.034 0.000 1.274 44 F CB 0.358 39.455 39.000 0.161 0.000 1.064 44 F HN 0.384 nan 8.300 nan 0.000 0.715 45 A N -0.354 122.405 122.820 -0.103 0.000 2.601 45 A HA 0.667 4.988 4.320 0.001 0.000 0.291 45 A C -1.145 176.327 177.584 -0.187 0.000 1.075 45 A CA 0.068 51.984 52.037 -0.201 0.000 0.671 45 A CB 0.650 19.518 19.000 -0.221 0.000 1.277 45 A HN 0.554 nan 8.150 nan 0.000 0.417 46 S N -0.836 114.736 115.700 -0.212 0.000 2.588 46 S HA 0.976 5.447 4.470 0.001 0.000 0.269 46 S C -0.237 174.209 174.600 -0.257 0.000 1.157 46 S CA 0.052 58.062 58.200 -0.316 0.000 0.824 46 S CB 1.193 64.114 63.200 -0.464 0.000 1.126 46 S HN 2.718 nan 8.310 nan 0.000 0.464 47 G N 0.383 109.009 108.800 -0.290 0.000 2.342 47 G HA2 0.533 4.493 3.960 0.001 0.000 0.297 47 G HA3 0.533 4.493 3.960 0.001 0.000 0.297 47 G C -2.325 172.466 174.900 -0.182 0.000 1.313 47 G CA -0.823 44.160 45.100 -0.194 0.000 0.830 47 G HN 0.705 nan 8.290 nan 0.000 0.506 48 K N 0.275 120.600 120.400 -0.125 0.000 2.371 48 K HA 0.620 4.941 4.320 0.001 0.000 0.251 48 K C 0.138 176.686 176.600 -0.087 0.000 0.934 48 K CA -0.531 55.695 56.287 -0.101 0.000 0.798 48 K CB 1.965 34.422 32.500 -0.072 0.000 1.204 48 K HN 0.841 nan 8.250 nan 0.000 0.427 49 T N -0.565 113.933 114.554 -0.093 0.000 2.926 49 T HA 0.084 4.435 4.350 0.001 0.000 0.307 49 T C 0.813 175.482 174.700 -0.052 0.000 1.059 49 T CA -0.608 61.440 62.100 -0.086 0.000 1.122 49 T CB 0.867 69.665 68.868 -0.116 0.000 0.972 49 T HN 0.558 nan 8.240 nan 0.000 0.545 50 S N 1.685 117.366 115.700 -0.031 0.000 2.632 50 S HA 0.222 4.693 4.470 0.001 0.000 0.267 50 S C 1.105 175.697 174.600 -0.013 0.000 1.193 50 S CA -0.782 57.412 58.200 -0.011 0.000 1.003 50 S CB 0.263 63.472 63.200 0.015 0.000 1.073 50 S HN 0.783 nan 8.310 nan 0.000 0.553 51 E N 0.296 120.493 120.200 -0.005 0.000 2.267 51 E HA -0.070 4.280 4.350 0.001 0.000 0.197 51 E C 1.447 178.045 176.600 -0.003 0.000 0.998 51 E CA 1.144 57.542 56.400 -0.003 0.000 0.830 51 E CB -0.231 29.468 29.700 -0.001 0.000 0.751 51 E HN 0.536 nan 8.360 nan 0.000 0.491 52 S N -0.786 114.914 115.700 0.001 0.000 2.575 52 S HA 0.144 4.615 4.470 0.001 0.000 0.215 52 S C 1.256 175.847 174.600 -0.015 0.000 0.966 52 S CA 0.454 58.655 58.200 0.003 0.000 0.911 52 S CB 0.798 64.012 63.200 0.023 0.000 0.780 52 S HN 0.504 nan 8.310 nan 0.000 0.514 53 G N 1.751 110.530 108.800 -0.034 0.000 2.148 53 G HA2 -0.233 3.728 3.960 0.001 0.000 0.254 53 G HA3 -0.233 3.728 3.960 0.001 0.000 0.254 53 G C -0.308 174.539 174.900 -0.088 0.000 0.981 53 G CA -0.027 45.028 45.100 -0.075 0.000 0.670 53 G HN 0.530 nan 8.290 nan 0.000 0.528 54 E N -0.917 119.247 120.200 -0.060 0.000 2.202 54 E HA 0.672 5.023 4.350 0.001 0.000 0.272 54 E C -0.801 175.726 176.600 -0.121 0.000 0.951 54 E CA -1.057 55.274 56.400 -0.116 0.000 0.813 54 E CB 2.175 31.841 29.700 -0.057 0.000 1.151 54 E HN 0.176 nan 8.360 nan 0.000 0.398 55 L N 3.452 124.534 121.223 -0.236 0.000 2.372 55 L HA 0.301 4.641 4.340 0.001 0.000 0.273 55 L C -1.215 175.487 176.870 -0.280 0.000 0.989 55 L CA -0.295 54.438 54.840 -0.178 0.000 0.841 55 L CB 0.627 42.597 42.059 -0.148 0.000 1.225 55 L HN 0.564 nan 8.230 nan 0.000 0.414 56 H N 3.209 122.238 119.070 -0.070 0.000 2.595 56 H HA 0.553 5.109 4.556 0.001 0.000 0.346 56 H C 0.744 176.028 175.328 -0.074 0.000 1.181 56 H CA -0.091 55.917 56.048 -0.066 0.000 1.242 56 H CB 1.896 31.627 29.762 -0.053 0.000 1.652 56 H HN 0.790 nan 8.280 nan 0.000 0.548 57 G N 0.807 109.641 108.800 0.057 0.000 2.148 57 G HA2 -0.272 3.688 3.960 0.001 0.000 0.254 57 G HA3 -0.272 3.688 3.960 0.001 0.000 0.254 57 G C 1.091 175.956 174.900 -0.059 0.000 0.981 57 G CA 0.538 45.635 45.100 -0.005 0.000 0.670 57 G HN 0.545 nan 8.290 nan 0.000 0.528 58 L N -0.839 120.333 121.223 -0.086 0.000 2.131 58 L HA 0.160 4.500 4.340 0.001 0.000 0.210 58 L C 1.751 178.530 176.870 -0.152 0.000 1.092 58 L CA 2.026 56.793 54.840 -0.122 0.000 0.759 58 L CB -0.092 41.896 42.059 -0.117 0.000 0.903 58 L HN 0.497 nan 8.230 nan 0.000 0.435 59 T N -2.449 112.031 114.554 -0.124 0.000 2.671 59 T HA 0.443 4.794 4.350 0.001 0.000 0.300 59 T C -0.904 173.779 174.700 -0.029 0.000 1.238 59 T CA -0.139 61.904 62.100 -0.096 0.000 1.020 59 T CB 1.647 70.522 68.868 0.011 0.000 1.503 59 T HN 0.135 nan 8.240 nan 0.000 0.497 60 T N -0.941 113.642 114.554 0.049 0.000 2.916 60 T HA 0.549 4.900 4.350 0.001 0.000 0.292 60 T C 0.893 175.692 174.700 0.166 0.000 1.064 60 T CA -0.683 61.463 62.100 0.077 0.000 1.011 60 T CB 1.681 70.584 68.868 0.058 0.000 1.152 60 T HN 0.634 nan 8.240 nan 0.000 0.510 61 E N 0.335 120.624 120.200 0.148 0.000 2.097 61 E HA -0.238 4.113 4.350 0.001 0.000 0.196 61 E C 1.773 178.484 176.600 0.185 0.000 1.000 61 E CA 1.693 58.202 56.400 0.183 0.000 0.804 61 E CB 0.009 29.782 29.700 0.123 0.000 0.740 61 E HN 0.838 nan 8.360 nan 0.000 0.454 62 E N 0.473 120.758 120.200 0.142 0.000 2.107 62 E HA -0.182 4.169 4.350 0.001 0.000 0.191 62 E C 2.027 178.728 176.600 0.167 0.000 0.982 62 E CA 0.723 57.199 56.400 0.126 0.000 0.809 62 E CB 0.143 29.896 29.700 0.087 0.000 0.756 62 E HN 0.181 nan 8.360 nan 0.000 0.459 63 E N -0.462 119.862 120.200 0.208 0.000 2.158 63 E HA -0.136 4.215 4.350 0.001 0.000 0.191 63 E C 0.137 177.028 176.600 0.484 0.000 0.982 63 E CA 0.131 56.700 56.400 0.281 0.000 0.823 63 E CB 0.055 29.877 29.700 0.203 0.000 0.766 63 E HN 0.116 nan 8.360 nan 0.000 0.468 64 F N 3.299 123.408 119.950 0.265 0.000 2.659 64 F HA 0.118 4.646 4.527 0.001 0.000 0.360 64 F C 0.088 175.967 175.800 0.132 0.000 1.218 64 F CA -1.085 57.038 58.000 0.204 0.000 1.317 64 F CB -0.626 38.435 39.000 0.101 0.000 1.697 64 F HN -0.228 nan 8.300 nan 0.000 0.637 65 V N 0.204 120.189 119.914 0.119 0.000 3.385 65 V HA 0.254 4.375 4.120 0.001 0.000 0.301 65 V C 0.618 176.645 176.094 -0.112 0.000 1.082 65 V CA -1.225 61.078 62.300 0.005 0.000 1.085 65 V CB 0.326 32.187 31.823 0.062 0.000 1.152 65 V HN 0.409 nan 8.190 nan 0.000 0.465 66 E N 0.777 120.922 120.200 -0.091 0.000 2.481 66 E HA 0.427 4.777 4.350 0.001 0.000 0.263 66 E C 0.324 176.861 176.600 -0.105 0.000 0.992 66 E CA 1.093 57.434 56.400 -0.097 0.000 0.938 66 E CB 0.355 30.017 29.700 -0.064 0.000 0.933 66 E HN 1.162 nan 8.360 nan 0.000 0.453 67 G N 1.668 110.390 108.800 -0.131 0.000 2.313 67 G HA2 0.266 4.226 3.960 0.001 0.000 0.296 67 G HA3 0.266 4.226 3.960 0.001 0.000 0.296 67 G C -1.345 173.346 174.900 -0.348 0.000 1.356 67 G CA -1.067 43.845 45.100 -0.314 0.000 0.833 67 G HN 0.387 nan 8.290 nan 0.000 0.552 68 I N 0.860 121.175 120.570 -0.425 0.000 2.315 68 I HA 0.436 4.607 4.170 0.001 0.000 0.291 68 I C -0.803 175.087 176.117 -0.379 0.000 1.006 68 I CA -0.549 60.579 61.300 -0.287 0.000 1.265 68 I CB 0.987 38.902 38.000 -0.141 0.000 1.387 68 I HN 0.375 nan 8.210 nan 0.000 0.475 69 Y N 5.150 125.247 120.300 -0.338 0.000 2.468 69 Y HA 0.525 5.076 4.550 0.001 0.000 0.342 69 Y C -0.015 175.776 175.900 -0.181 0.000 1.021 69 Y CA -0.814 57.103 58.100 -0.306 0.000 1.079 69 Y CB 1.891 39.941 38.460 -0.683 0.000 1.226 69 Y HN 0.394 nan 8.280 nan 0.000 0.460 70 K N 1.793 122.206 120.400 0.021 0.000 2.426 70 K HA 0.721 5.042 4.320 0.001 0.000 0.254 70 K C -2.126 174.525 176.600 0.086 0.000 0.936 70 K CA -0.618 55.599 56.287 -0.117 0.000 0.801 70 K CB 1.424 33.447 32.500 -0.795 0.000 1.139 70 K HN 0.516 nan 8.250 nan 0.000 0.424 71 V N 3.913 123.897 119.914 0.117 0.000 2.384 71 V HA 0.294 4.415 4.120 0.001 0.000 0.287 71 V C -0.618 175.487 176.094 0.018 0.000 1.020 71 V CA -0.697 61.657 62.300 0.090 0.000 0.850 71 V CB 1.341 33.219 31.823 0.092 0.000 0.987 71 V HN 0.810 nan 8.190 nan 0.000 0.436 72 E N 5.183 125.394 120.200 0.017 0.000 2.092 72 E HA 0.493 4.844 4.350 0.001 0.000 0.271 72 E C -0.942 175.628 176.600 -0.050 0.000 0.919 72 E CA -0.365 55.968 56.400 -0.112 0.000 0.760 72 E CB 1.874 31.443 29.700 -0.218 0.000 1.106 72 E HN 0.587 nan 8.360 nan 0.000 0.408 73 I N 2.352 122.886 120.570 -0.061 0.000 2.315 73 I HA 0.067 4.237 4.170 0.001 0.000 0.291 73 I C 0.302 176.416 176.117 -0.005 0.000 1.006 73 I CA -0.564 60.703 61.300 -0.055 0.000 1.265 73 I CB 0.897 38.831 38.000 -0.110 0.000 1.387 73 I HN 0.383 nan 8.210 nan 0.000 0.475 74 D N 5.038 125.449 120.400 0.018 0.000 2.600 74 D HA -0.005 4.635 4.640 0.001 0.000 0.226 74 D C 1.504 177.835 176.300 0.051 0.000 1.119 74 D CA -0.051 53.989 54.000 0.068 0.000 1.051 74 D CB 0.466 41.317 40.800 0.085 0.000 1.106 74 D HN 0.671 nan 8.370 nan 0.000 0.491 75 T N -0.522 114.065 114.554 0.054 0.000 2.904 75 T HA -0.148 4.203 4.350 0.001 0.000 0.267 75 T C 1.798 176.633 174.700 0.225 0.000 1.059 75 T CA 0.731 62.876 62.100 0.075 0.000 1.137 75 T CB 0.005 68.933 68.868 0.101 0.000 0.879 75 T HN 0.257 nan 8.240 nan 0.000 0.467 76 K N 1.087 121.614 120.400 0.212 0.000 2.026 76 K HA -0.085 4.235 4.320 0.001 0.000 0.208 76 K C 2.541 179.251 176.600 0.183 0.000 1.048 76 K CA 1.531 57.951 56.287 0.222 0.000 0.929 76 K CB -0.339 32.237 32.500 0.127 0.000 0.713 76 K HN 0.339 nan 8.250 nan 0.000 0.439 77 S N 0.041 115.816 115.700 0.126 0.000 2.382 77 S HA -0.169 4.302 4.470 0.001 0.000 0.228 77 S C 1.547 176.188 174.600 0.068 0.000 1.027 77 S CA 1.209 59.462 58.200 0.087 0.000 0.991 77 S CB -0.470 62.772 63.200 0.070 0.000 0.823 77 S HN 0.423 nan 8.310 nan 0.000 0.469 78 Y N 0.951 121.203 120.300 -0.081 0.000 2.097 78 Y HA -0.242 4.309 4.550 0.001 0.000 0.282 78 Y C 1.908 177.695 175.900 -0.187 0.000 1.152 78 Y CA 1.528 59.500 58.100 -0.214 0.000 1.136 78 Y CB -0.622 37.595 38.460 -0.405 0.000 0.975 78 Y HN 0.288 nan 8.280 nan 0.000 0.498 79 W N 0.766 122.082 121.300 0.027 0.000 2.381 79 W HA -0.152 4.509 4.660 0.001 0.000 0.301 79 W C 2.397 178.869 176.519 -0.078 0.000 1.205 79 W CA 0.903 58.218 57.345 -0.051 0.000 1.285 79 W CB -0.188 29.314 29.460 0.070 0.000 1.133 79 W HN -0.157 nan 8.180 nan 0.000 0.521 80 K N 0.354 120.864 120.400 0.183 0.000 2.063 80 K HA -0.158 4.162 4.320 0.001 0.000 0.208 80 K C 2.089 178.705 176.600 0.028 0.000 1.048 80 K CA 1.608 57.952 56.287 0.095 0.000 0.928 80 K CB -1.148 31.397 32.500 0.076 0.000 0.713 80 K HN 0.183 nan 8.250 nan 0.000 0.442 81 A N 0.903 123.705 122.820 -0.031 0.000 2.070 81 A HA -0.080 4.240 4.320 0.001 0.000 0.220 81 A C 1.945 179.477 177.584 -0.087 0.000 1.159 81 A CA 1.046 53.042 52.037 -0.068 0.000 0.656 81 A CB -0.387 18.552 19.000 -0.102 0.000 0.800 81 A HN 0.214 nan 8.150 nan 0.000 0.453 82 L N -1.510 119.652 121.223 -0.102 0.000 2.628 82 L HA 0.270 4.610 4.340 0.001 0.000 0.229 82 L C 1.563 178.452 176.870 0.032 0.000 1.137 82 L CA 0.473 55.277 54.840 -0.060 0.000 0.909 82 L CB 0.049 42.046 42.059 -0.104 0.000 1.137 82 L HN 0.538 nan 8.230 nan 0.000 0.470 83 G N 0.680 109.504 108.800 0.040 0.000 2.175 83 G HA2 -0.268 3.693 3.960 0.001 0.000 0.244 83 G HA3 -0.268 3.693 3.960 0.001 0.000 0.244 83 G C 0.155 175.099 174.900 0.073 0.000 0.982 83 G CA -0.236 44.894 45.100 0.050 0.000 0.641 83 G HN 0.269 nan 8.290 nan 0.000 0.527 84 I N 1.782 122.423 120.570 0.119 0.000 2.359 84 I HA 0.432 4.602 4.170 0.001 0.000 0.294 84 I C 0.210 176.388 176.117 0.101 0.000 0.987 84 I CA -0.605 60.763 61.300 0.113 0.000 1.225 84 I CB 1.959 40.048 38.000 0.148 0.000 1.366 84 I HN 0.019 nan 8.210 nan 0.000 0.466 85 S N 7.921 123.651 115.700 0.050 0.000 2.409 85 S HA 0.326 4.797 4.470 0.001 0.000 0.308 85 S C -2.079 172.478 174.600 -0.071 0.000 1.080 85 S CA -1.051 57.161 58.200 0.021 0.000 1.081 85 S CB 0.119 63.335 63.200 0.027 0.000 1.009 85 S HN 0.436 nan 8.310 nan 0.000 0.502 86 P HA 0.291 nan 4.420 nan 0.000 0.279 86 P C 0.628 177.677 177.300 -0.419 0.000 1.276 86 P CA -0.761 62.138 63.100 -0.334 0.000 0.801 86 P CB 0.700 32.315 31.700 -0.141 0.000 1.127 87 F N 0.556 120.013 119.950 -0.823 0.000 2.098 87 F HA -0.017 4.511 4.527 0.001 0.000 0.294 87 F C 0.983 176.530 175.800 -0.421 0.000 1.107 87 F CA 1.133 58.688 58.000 -0.742 0.000 1.234 87 F CB -0.883 37.570 39.000 -0.912 0.000 1.002 87 F HN 0.278 nan 8.300 nan 0.000 0.472 88 H N 0.628 119.614 119.070 -0.140 0.000 2.562 88 H HA 0.146 4.703 4.556 0.001 0.000 0.352 88 H C 1.261 176.486 175.328 -0.172 0.000 1.125 88 H CA -0.056 55.892 56.048 -0.167 0.000 1.379 88 H CB 0.690 30.543 29.762 0.151 0.000 1.464 88 H HN 0.096 nan 8.280 nan 0.000 0.563 89 E N 1.597 121.709 120.200 -0.147 0.000 2.107 89 E HA -0.074 4.276 4.350 0.001 0.000 0.191 89 E C 0.407 177.005 176.600 -0.003 0.000 0.982 89 E CA 1.120 57.451 56.400 -0.115 0.000 0.809 89 E CB 0.152 29.740 29.700 -0.187 0.000 0.756 89 E HN 0.787 nan 8.360 nan 0.000 0.459 90 H N -3.320 115.770 119.070 0.034 0.000 2.932 90 H HA 0.646 5.202 4.556 0.001 0.000 0.307 90 H C -1.423 173.783 175.328 -0.204 0.000 1.391 90 H CA -0.898 55.124 56.048 -0.044 0.000 1.130 90 H CB 0.995 30.737 29.762 -0.033 0.000 1.836 90 H HN -0.075 nan 8.280 nan 0.000 0.522 91 A N 1.197 123.931 122.820 -0.144 0.000 2.303 91 A HA 0.421 4.742 4.320 0.001 0.000 0.320 91 A C -0.371 177.154 177.584 -0.098 0.000 1.192 91 A CA -0.625 51.073 52.037 -0.565 0.000 0.821 91 A CB 1.030 19.502 19.000 -0.880 0.000 1.188 91 A HN 0.628 nan 8.150 nan 0.000 0.492 92 E N 1.087 121.316 120.200 0.049 0.000 2.195 92 E HA 0.570 4.921 4.350 0.001 0.000 0.271 92 E C -1.375 175.284 176.600 0.098 0.000 0.923 92 E CA -0.673 55.780 56.400 0.088 0.000 0.790 92 E CB 2.240 32.031 29.700 0.151 0.000 1.155 92 E HN 0.394 nan 8.360 nan 0.000 0.402 93 V N 3.359 123.328 119.914 0.091 0.000 2.409 93 V HA 0.275 4.395 4.120 0.001 0.000 0.290 93 V C -0.574 175.670 176.094 0.249 0.000 1.017 93 V CA -0.783 61.607 62.300 0.150 0.000 0.841 93 V CB 1.549 33.432 31.823 0.099 0.000 1.003 93 V HN 0.376 nan 8.190 nan 0.000 0.426 94 V N 6.620 126.689 119.914 0.258 0.000 2.409 94 V HA 0.736 4.857 4.120 0.001 0.000 0.291 94 V C -0.544 175.787 176.094 0.395 0.000 1.020 94 V CA -0.509 61.956 62.300 0.274 0.000 0.848 94 V CB 1.227 33.161 31.823 0.184 0.000 0.990 94 V HN 0.818 nan 8.190 nan 0.000 0.430 95 F N 1.168 121.193 119.950 0.126 0.000 2.654 95 F HA 0.712 5.239 4.527 0.001 0.000 0.308 95 F C -0.412 175.451 175.800 0.104 0.000 1.108 95 F CA -0.944 57.114 58.000 0.097 0.000 0.957 95 F CB 1.155 40.188 39.000 0.056 0.000 1.309 95 F HN 0.237 nan 8.300 nan 0.000 0.446 96 T N 2.604 117.221 114.554 0.106 0.000 2.794 96 T HA 0.680 5.030 4.350 0.001 0.000 0.296 96 T C -0.055 174.672 174.700 0.046 0.000 0.949 96 T CA 0.118 62.218 62.100 -0.000 0.000 1.101 96 T CB 0.779 69.672 68.868 0.042 0.000 0.905 96 T HN 0.921 nan 8.240 nan 0.000 0.516 97 A N 3.700 126.452 122.820 -0.114 0.000 2.337 97 A HA 0.666 4.987 4.320 0.001 0.000 0.329 97 A C 0.658 178.192 177.584 -0.084 0.000 1.146 97 A CA -0.859 51.075 52.037 -0.172 0.000 0.800 97 A CB 0.409 18.990 19.000 -0.699 0.000 1.220 97 A HN 0.850 nan 8.150 nan 0.000 0.472 98 N N 0.866 119.633 118.700 0.112 0.000 2.741 98 N HA -0.196 4.545 4.740 0.001 0.000 0.251 98 N C 0.366 175.897 175.510 0.035 0.000 1.112 98 N CA 1.243 54.331 53.050 0.065 0.000 0.750 98 N CB -0.807 37.633 38.487 -0.077 0.000 1.119 98 N HN 0.858 nan 8.380 nan 0.000 0.561 99 D N 0.498 120.932 120.400 0.056 0.000 2.158 99 D HA -0.028 4.612 4.640 0.001 0.000 0.197 99 D C 0.651 176.970 176.300 0.032 0.000 0.995 99 D CA 1.503 55.524 54.000 0.034 0.000 0.846 99 D CB -0.007 40.821 40.800 0.048 0.000 0.941 99 D HN 0.403 nan 8.370 nan 0.000 0.456 100 S N -0.475 115.254 115.700 0.047 0.000 2.537 100 S HA 0.566 5.036 4.470 0.001 0.000 0.246 100 S C 0.441 175.059 174.600 0.031 0.000 1.036 100 S CA 0.012 58.233 58.200 0.035 0.000 1.041 100 S CB 0.702 63.923 63.200 0.036 0.000 0.799 100 S HN 0.551 nan 8.310 nan 0.000 0.456 101 G N 2.321 111.140 108.800 0.031 0.000 2.612 101 G HA2 -0.048 3.913 3.960 0.001 0.000 0.686 101 G HA3 -0.048 3.913 3.960 0.001 0.000 0.686 101 G C -3.555 171.372 174.900 0.044 0.000 1.274 101 G CA -1.416 43.702 45.100 0.030 0.000 0.849 101 G HN 0.105 nan 8.290 nan 0.000 0.595 102 P HA 0.400 nan 4.420 nan 0.000 0.267 102 P C -0.153 177.186 177.300 0.065 0.000 1.205 102 P CA 0.076 63.222 63.100 0.078 0.000 0.765 102 P CB 0.593 32.341 31.700 0.081 0.000 0.828 103 R N 2.320 122.876 120.500 0.094 0.000 2.888 103 R HA 0.562 4.902 4.340 0.001 0.000 0.266 103 R C 0.021 176.275 176.300 -0.077 0.000 1.020 103 R CA -1.197 54.850 56.100 -0.088 0.000 0.963 103 R CB 1.797 31.902 30.300 -0.325 0.000 1.197 103 R HN 0.513 nan 8.270 nan 0.000 0.481 104 R N -0.097 120.280 120.500 -0.205 0.000 2.393 104 R HA 0.483 4.823 4.340 0.001 0.000 0.310 104 R C -1.308 174.823 176.300 -0.282 0.000 0.968 104 R CA -0.363 55.683 56.100 -0.091 0.000 0.867 104 R CB 0.615 30.912 30.300 -0.006 0.000 1.124 104 R HN 0.452 nan 8.270 nan 0.000 0.450 105 Y N 1.244 121.576 120.300 0.053 0.000 2.335 105 Y HA 0.419 4.969 4.550 0.001 0.000 0.338 105 Y C -0.249 175.604 175.900 -0.078 0.000 0.977 105 Y CA -0.776 57.316 58.100 -0.014 0.000 1.114 105 Y CB 2.681 41.148 38.460 0.011 0.000 1.182 105 Y HN 0.624 nan 8.280 nan 0.000 0.463 106 T N 5.424 119.988 114.554 0.016 0.000 2.772 106 T HA 0.461 4.812 4.350 0.001 0.000 0.288 106 T C -0.453 174.212 174.700 -0.059 0.000 0.994 106 T CA -0.524 61.554 62.100 -0.036 0.000 0.951 106 T CB 0.280 69.121 68.868 -0.045 0.000 0.933 106 T HN 0.246 nan 8.240 nan 0.000 0.447 107 I N 3.373 123.889 120.570 -0.089 0.000 2.312 107 I HA 0.521 4.691 4.170 0.001 0.000 0.290 107 I C 0.491 176.557 176.117 -0.084 0.000 1.008 107 I CA -1.172 60.064 61.300 -0.106 0.000 1.226 107 I CB 0.487 38.407 38.000 -0.133 0.000 1.371 107 I HN 0.632 nan 8.210 nan 0.000 0.468 108 A N 5.848 128.631 122.820 -0.061 0.000 2.288 108 A HA 0.846 5.166 4.320 0.001 0.000 0.320 108 A C -0.079 177.487 177.584 -0.029 0.000 1.217 108 A CA -0.511 51.497 52.037 -0.048 0.000 0.840 108 A CB 0.908 19.888 19.000 -0.032 0.000 1.179 108 A HN 0.804 nan 8.150 nan 0.000 0.504 109 A N 2.304 125.100 122.820 -0.040 0.000 2.318 109 A HA 0.659 4.979 4.320 0.001 0.000 0.317 109 A C -0.955 176.628 177.584 -0.001 0.000 1.159 109 A CA -0.435 51.593 52.037 -0.014 0.000 0.799 109 A CB 0.769 19.731 19.000 -0.064 0.000 1.194 109 A HN 1.382 nan 8.150 nan 0.000 0.479 110 L N 3.750 125.011 121.223 0.063 0.000 2.305 110 L HA 0.649 4.989 4.340 0.001 0.000 0.284 110 L C -1.178 175.791 176.870 0.166 0.000 1.013 110 L CA -0.196 54.693 54.840 0.083 0.000 0.819 110 L CB 0.946 43.053 42.059 0.080 0.000 1.227 110 L HN 0.611 nan 8.230 nan 0.000 0.417 111 L N 4.530 125.869 121.223 0.192 0.000 2.322 111 L HA 0.681 5.021 4.340 0.001 0.000 0.281 111 L C -0.134 177.084 176.870 0.580 0.000 1.014 111 L CA -0.373 54.696 54.840 0.382 0.000 0.815 111 L CB 1.692 43.933 42.059 0.304 0.000 1.247 111 L HN 0.616 nan 8.230 nan 0.000 0.421 112 S N 2.135 118.140 115.700 0.508 0.000 2.599 112 S HA 0.453 4.923 4.470 0.001 0.000 0.287 112 S C -2.041 172.495 174.600 -0.106 0.000 1.105 112 S CA -1.041 57.315 58.200 0.261 0.000 0.899 112 S CB 2.406 65.697 63.200 0.153 0.000 1.100 112 S HN 0.360 nan 8.310 nan 0.000 0.482 113 P HA -0.075 nan 4.420 nan 0.000 0.216 113 P C 0.031 177.148 177.300 -0.304 0.000 1.150 113 P CA 1.428 64.023 63.100 -0.841 0.000 0.843 113 P CB 0.045 31.382 31.700 -0.605 0.000 0.787 114 Y N -2.061 118.183 120.300 -0.094 0.000 2.660 114 Y HA 0.466 5.017 4.550 0.001 0.000 0.254 114 Y C 0.561 176.521 175.900 0.100 0.000 1.176 114 Y CA -0.129 57.968 58.100 -0.005 0.000 1.195 114 Y CB 0.597 38.982 38.460 -0.125 0.000 1.190 114 Y HN -0.186 nan 8.280 nan 0.000 0.535 115 S N 0.257 116.149 115.700 0.320 0.000 2.535 115 S HA 0.598 5.069 4.470 0.001 0.000 0.272 115 S C -1.687 173.076 174.600 0.271 0.000 1.149 115 S CA -0.541 57.812 58.200 0.255 0.000 0.888 115 S CB 0.583 63.850 63.200 0.111 0.000 1.110 115 S HN 0.215 nan 8.310 nan 0.000 0.463 116 Y N 0.373 120.711 120.300 0.064 0.000 2.553 116 Y HA 0.874 5.424 4.550 0.001 0.000 0.347 116 Y C -0.741 175.161 175.900 0.003 0.000 1.019 116 Y CA -0.940 57.172 58.100 0.020 0.000 1.032 116 Y CB 1.258 39.693 38.460 -0.043 0.000 1.284 116 Y HN 0.434 nan 8.280 nan 0.000 0.466 117 S N 1.224 117.032 115.700 0.180 0.000 2.513 117 S HA 0.661 5.132 4.470 0.001 0.000 0.299 117 S C -0.912 173.792 174.600 0.173 0.000 1.087 117 S CA -0.794 57.466 58.200 0.100 0.000 1.012 117 S CB 1.817 65.051 63.200 0.057 0.000 1.044 117 S HN 0.828 nan 8.310 nan 0.000 0.485 118 T N 1.693 116.327 114.554 0.134 0.000 2.893 118 T HA 0.743 5.093 4.350 0.001 0.000 0.291 118 T C -1.110 173.615 174.700 0.042 0.000 1.028 118 T CA -0.242 61.916 62.100 0.095 0.000 0.995 118 T CB 1.244 70.184 68.868 0.119 0.000 1.051 118 T HN 0.560 nan 8.240 nan 0.000 0.470 119 T N 2.517 117.078 114.554 0.011 0.000 2.916 119 T HA 0.756 5.106 4.350 0.001 0.000 0.305 119 T C -1.166 173.515 174.700 -0.032 0.000 1.119 119 T CA -0.660 61.438 62.100 -0.004 0.000 1.008 119 T CB 1.608 70.475 68.868 -0.001 0.000 1.129 119 T HN 0.868 nan 8.240 nan 0.000 0.480 120 A N 1.910 124.709 122.820 -0.035 0.000 2.331 120 A HA 0.787 5.108 4.320 0.001 0.000 0.320 120 A C -0.742 176.824 177.584 -0.029 0.000 1.138 120 A CA -0.636 51.370 52.037 -0.050 0.000 0.790 120 A CB 1.006 19.963 19.000 -0.071 0.000 1.206 120 A HN 0.665 nan 8.150 nan 0.000 0.470 121 V N 3.334 123.226 119.914 -0.037 0.000 2.347 121 V HA 0.410 4.531 4.120 0.001 0.000 0.280 121 V C -0.419 175.627 176.094 -0.080 0.000 1.021 121 V CA -0.404 61.869 62.300 -0.045 0.000 0.847 121 V CB 1.279 33.078 31.823 -0.040 0.000 0.990 121 V HN 0.624 nan 8.190 nan 0.000 0.444 122 V N 4.883 124.733 119.914 -0.106 0.000 2.409 122 V HA 0.676 4.797 4.120 0.001 0.000 0.291 122 V C 0.290 176.275 176.094 -0.180 0.000 1.020 122 V CA -0.298 61.864 62.300 -0.230 0.000 0.848 122 V CB 1.858 33.547 31.823 -0.223 0.000 0.990 122 V HN 1.005 nan 8.190 nan 0.000 0.430 123 T N 1.261 115.693 114.554 -0.203 0.000 2.916 123 T HA 0.527 4.878 4.350 0.001 0.000 0.292 123 T C -0.310 174.320 174.700 -0.117 0.000 1.064 123 T CA -0.887 61.140 62.100 -0.122 0.000 1.011 123 T CB 1.962 70.782 68.868 -0.079 0.000 1.152 123 T HN 0.438 nan 8.240 nan 0.000 0.510 124 N N 0.000 118.659 118.700 -0.068 0.000 1.763 124 N HA 0.000 4.741 4.740 0.001 0.000 0.220 124 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 124 N CB 0.000 38.471 38.487 -0.028 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667