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 3kgu_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD 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 0.000 175.003 174.990 0.021 0.000 1.270 10 C CA 0.000 59.038 59.018 0.033 0.000 1.963 10 C CB 0.000 27.757 27.740 0.029 0.000 2.134 11 P HA 0.100 nan 4.420 nan 0.000 0.223 11 P C -0.076 177.191 177.300 -0.055 0.000 1.151 11 P CA 0.823 63.955 63.100 0.052 0.000 0.787 11 P CB 0.146 31.927 31.700 0.135 0.000 0.788 12 L N -0.901 120.204 121.223 -0.197 0.000 2.476 12 L HA 0.596 4.937 4.340 0.001 0.000 0.269 12 L C -1.258 175.513 176.870 -0.166 0.000 0.965 12 L CA -0.686 54.010 54.840 -0.239 0.000 0.845 12 L CB 1.832 43.568 42.059 -0.538 0.000 1.259 12 L HN -0.239 nan 8.230 nan 0.000 0.403 13 M N 5.368 124.884 119.600 -0.140 0.000 2.446 13 M HA 0.642 5.123 4.480 0.001 0.000 0.294 13 M C -1.977 174.213 176.300 -0.184 0.000 1.158 13 M CA -0.584 54.588 55.300 -0.213 0.000 0.899 13 M CB 2.263 34.708 32.600 -0.259 0.000 1.687 13 M HN 0.361 nan 8.290 nan 0.000 0.455 14 V N 4.231 124.019 119.914 -0.211 0.000 2.540 14 V HA 0.560 4.681 4.120 0.001 0.000 0.302 14 V C -0.635 175.357 176.094 -0.170 0.000 1.035 14 V CA -0.802 61.404 62.300 -0.157 0.000 0.873 14 V CB 1.996 33.745 31.823 -0.125 0.000 0.992 14 V HN 0.851 nan 8.190 nan 0.000 0.428 15 K N 3.552 123.873 120.400 -0.131 0.000 2.397 15 K HA 0.803 5.124 4.320 0.001 0.000 0.253 15 K C -1.776 174.763 176.600 -0.103 0.000 0.932 15 K CA -0.477 55.742 56.287 -0.115 0.000 0.795 15 K CB 2.130 34.575 32.500 -0.091 0.000 1.159 15 K HN 0.491 nan 8.250 nan 0.000 0.424 16 V N 5.127 124.969 119.914 -0.120 0.000 2.588 16 V HA 0.485 4.606 4.120 0.001 0.000 0.304 16 V C -0.896 175.110 176.094 -0.147 0.000 1.042 16 V CA -1.038 61.173 62.300 -0.149 0.000 0.877 16 V CB 1.452 33.140 31.823 -0.224 0.000 0.996 16 V HN 0.634 nan 8.190 nan 0.000 0.425 17 L N 3.127 124.283 121.223 -0.112 0.000 2.342 17 L HA 0.641 4.982 4.340 0.001 0.000 0.271 17 L C -0.403 176.430 176.870 -0.062 0.000 1.008 17 L CA -0.220 54.577 54.840 -0.071 0.000 0.818 17 L CB 1.927 43.977 42.059 -0.014 0.000 1.296 17 L HN 0.701 nan 8.230 nan 0.000 0.427 18 D N 1.309 121.698 120.400 -0.018 0.000 2.373 18 D HA 0.419 5.060 4.640 0.001 0.000 0.227 18 D C 0.431 176.832 176.300 0.169 0.000 1.091 18 D CA -0.306 53.745 54.000 0.085 0.000 0.840 18 D CB 1.984 42.845 40.800 0.102 0.000 1.060 18 D HN 0.614 nan 8.370 nan 0.000 0.502 19 A N 3.295 126.261 122.820 0.243 0.000 2.208 19 A HA 0.065 4.386 4.320 0.001 0.000 0.209 19 A C 1.787 179.491 177.584 0.199 0.000 1.161 19 A CA 0.350 52.503 52.037 0.193 0.000 0.782 19 A CB 0.197 19.304 19.000 0.178 0.000 0.816 19 A HN 0.477 nan 8.150 nan 0.000 0.477 20 V N -0.631 119.457 119.914 0.289 0.000 2.492 20 V HA -0.059 4.062 4.120 0.001 0.000 0.241 20 V C 2.370 178.575 176.094 0.185 0.000 1.041 20 V CA 1.656 64.101 62.300 0.242 0.000 1.057 20 V CB -0.493 31.536 31.823 0.343 0.000 0.711 20 V HN 0.499 nan 8.190 nan 0.000 0.468 21 R N 0.158 120.776 120.500 0.197 0.000 2.254 21 R HA 0.267 4.608 4.340 0.001 0.000 0.195 21 R C 1.369 177.728 176.300 0.098 0.000 0.957 21 R CA 0.636 56.816 56.100 0.134 0.000 1.024 21 R CB 0.121 30.500 30.300 0.132 0.000 0.952 21 R HN 0.537 nan 8.270 nan 0.000 0.484 22 G N 1.794 110.654 108.800 0.101 0.000 2.333 22 G HA2 -0.283 3.678 3.960 0.001 0.000 0.296 22 G HA3 -0.283 3.678 3.960 0.001 0.000 0.296 22 G C -0.222 174.711 174.900 0.056 0.000 1.059 22 G CA 0.545 45.688 45.100 0.071 0.000 1.050 22 G HN 0.433 nan 8.290 nan 0.000 0.508 23 S N -1.200 114.535 115.700 0.058 0.000 2.607 23 S HA 0.898 5.369 4.470 0.001 0.000 0.273 23 S C -2.874 171.738 174.600 0.020 0.000 1.148 23 S CA -1.305 56.919 58.200 0.041 0.000 0.833 23 S CB 3.263 66.495 63.200 0.053 0.000 1.130 23 S HN 0.227 nan 8.310 nan 0.000 0.470 24 P HA 0.295 nan 4.420 nan 0.000 0.269 24 P C -0.845 176.426 177.300 -0.049 0.000 1.215 24 P CA -0.069 63.014 63.100 -0.029 0.000 0.780 24 P CB 0.214 31.902 31.700 -0.021 0.000 0.898 25 A N 4.045 126.771 122.820 -0.156 0.000 2.294 25 A HA 0.463 4.784 4.320 0.001 0.000 0.316 25 A C 0.298 177.758 177.584 -0.207 0.000 1.359 25 A CA -0.636 51.203 52.037 -0.329 0.000 0.956 25 A CB -0.718 17.798 19.000 -0.806 0.000 1.155 25 A HN 0.438 nan 8.150 nan 0.000 0.544 26 I N 1.785 122.351 120.570 -0.006 0.000 2.499 26 I HA 0.231 4.402 4.170 0.001 0.000 0.296 26 I C 0.966 177.109 176.117 0.044 0.000 0.992 26 I CA -0.376 60.931 61.300 0.012 0.000 1.297 26 I CB 1.047 39.068 38.000 0.035 0.000 1.410 26 I HN 0.816 nan 8.210 nan 0.000 0.507 27 N N 2.695 121.397 118.700 0.003 0.000 2.747 27 N HA -0.155 4.586 4.740 0.001 0.000 0.249 27 N C -0.956 174.559 175.510 0.009 0.000 1.107 27 N CA 0.342 53.397 53.050 0.008 0.000 0.707 27 N CB -0.813 37.689 38.487 0.025 0.000 1.054 27 N HN 0.319 nan 8.380 nan 0.000 0.555 28 V N 0.506 120.393 119.914 -0.046 0.000 2.461 28 V HA 0.627 4.747 4.120 0.001 0.000 0.275 28 V C 1.142 177.195 176.094 -0.069 0.000 1.047 28 V CA -0.328 61.928 62.300 -0.074 0.000 0.955 28 V CB 1.080 32.775 31.823 -0.212 0.000 0.988 28 V HN 0.432 nan 8.190 nan 0.000 0.471 29 A N 5.423 128.223 122.820 -0.032 0.000 2.450 29 A HA 0.608 4.929 4.320 0.001 0.000 0.255 29 A C -0.357 177.196 177.584 -0.052 0.000 1.096 29 A CA -0.179 51.832 52.037 -0.044 0.000 0.778 29 A CB 0.371 19.396 19.000 0.042 0.000 1.031 29 A HN 0.732 nan 8.150 nan 0.000 0.494 30 V N 4.822 124.644 119.914 -0.153 0.000 2.525 30 V HA 0.365 4.486 4.120 0.001 0.000 0.299 30 V C -0.612 175.326 176.094 -0.260 0.000 1.034 30 V CA -0.567 61.658 62.300 -0.126 0.000 0.863 30 V CB 1.526 33.276 31.823 -0.122 0.000 0.999 30 V HN 0.954 nan 8.190 nan 0.000 0.423 31 H N 3.030 122.048 119.070 -0.087 0.000 2.489 31 H HA 0.636 5.194 4.556 0.002 0.000 0.343 31 H C -1.089 174.096 175.328 -0.239 0.000 1.086 31 H CA -0.471 55.461 56.048 -0.193 0.000 1.198 31 H CB 2.578 32.256 29.762 -0.140 0.000 1.490 31 H HN 0.417 nan 8.280 nan 0.000 0.504 32 V N 4.835 124.595 119.914 -0.256 0.000 2.459 32 V HA 0.357 4.478 4.120 0.001 0.000 0.295 32 V C -0.544 175.380 176.094 -0.282 0.000 1.029 32 V CA -0.613 61.631 62.300 -0.093 0.000 0.874 32 V CB 1.055 32.964 31.823 0.143 0.000 0.985 32 V HN 0.475 nan 8.190 nan 0.000 0.438 33 F N 2.699 122.729 119.950 0.133 0.000 2.577 33 F HA 0.751 5.278 4.527 0.001 0.000 0.318 33 F C 0.123 176.045 175.800 0.203 0.000 1.065 33 F CA -0.823 57.278 58.000 0.168 0.000 0.929 33 F CB 1.996 40.998 39.000 0.002 0.000 1.237 33 F HN 0.316 nan 8.300 nan 0.000 0.468 34 R N 1.743 122.492 120.500 0.414 0.000 2.621 34 R HA 0.362 4.703 4.340 0.001 0.000 0.292 34 R C -1.081 175.263 176.300 0.072 0.000 0.969 34 R CA -0.905 55.193 56.100 -0.004 0.000 0.887 34 R CB 1.797 31.870 30.300 -0.378 0.000 1.180 34 R HN 0.736 nan 8.270 nan 0.000 0.450 35 K N 2.793 123.050 120.400 -0.238 0.000 2.383 35 K HA 0.244 4.565 4.320 0.001 0.000 0.286 35 K C -0.491 175.916 176.600 -0.321 0.000 1.051 35 K CA -0.044 55.926 56.287 -0.529 0.000 0.974 35 K CB 0.998 33.010 32.500 -0.814 0.000 0.968 35 K HN 0.659 nan 8.250 nan 0.000 0.475 36 A N 3.375 126.049 122.820 -0.244 0.000 2.259 36 A HA 0.433 4.753 4.320 0.001 0.000 0.278 36 A C 1.106 178.589 177.584 -0.167 0.000 1.107 36 A CA 0.376 52.320 52.037 -0.154 0.000 0.828 36 A CB 0.474 19.422 19.000 -0.087 0.000 1.111 36 A HN 0.919 nan 8.150 nan 0.000 0.498 37 A N -0.083 122.668 122.820 -0.116 0.000 1.972 37 A HA -0.111 4.210 4.320 0.001 0.000 0.219 37 A C 1.331 178.851 177.584 -0.106 0.000 1.169 37 A CA 2.000 53.974 52.037 -0.104 0.000 0.635 37 A CB -0.640 18.317 19.000 -0.072 0.000 0.810 37 A HN 0.868 nan 8.150 nan 0.000 0.446 38 D N -1.529 118.812 120.400 -0.100 0.000 2.324 38 D HA 0.022 4.663 4.640 0.001 0.000 0.235 38 D C -0.327 175.896 176.300 -0.128 0.000 1.095 38 D CA 0.614 54.557 54.000 -0.094 0.000 0.871 38 D CB -0.411 40.349 40.800 -0.067 0.000 0.906 38 D HN 0.335 nan 8.370 nan 0.000 0.522 39 D N -0.347 119.943 120.400 -0.184 0.000 3.090 39 D HA -0.150 4.490 4.640 0.001 0.000 0.215 39 D C -0.098 176.006 176.300 -0.326 0.000 1.140 39 D CA 1.424 55.267 54.000 -0.262 0.000 0.937 39 D CB -1.945 38.734 40.800 -0.201 0.000 1.108 39 D HN 0.597 nan 8.370 nan 0.000 0.420 40 T N -3.170 111.229 114.554 -0.258 0.000 2.934 40 T HA 0.501 4.852 4.350 0.001 0.000 0.283 40 T C 0.188 174.729 174.700 -0.265 0.000 1.005 40 T CA -0.700 61.268 62.100 -0.220 0.000 1.041 40 T CB 1.220 70.044 68.868 -0.072 0.000 1.042 40 T HN 0.147 nan 8.240 nan 0.000 0.505 41 W N 1.382 122.651 121.300 -0.051 0.000 2.335 41 W HA 0.389 5.051 4.660 0.003 0.000 0.306 41 W C 0.572 177.144 176.519 0.089 0.000 1.216 41 W CA -0.665 56.668 57.345 -0.020 0.000 1.237 41 W CB 0.566 29.938 29.460 -0.147 0.000 1.243 41 W HN 0.617 nan 8.180 nan 0.000 0.493 42 E N 4.659 125.097 120.200 0.397 0.000 2.191 42 E HA 0.255 4.606 4.350 0.001 0.000 0.278 42 E C -2.250 174.618 176.600 0.446 0.000 0.972 42 E CA -2.154 54.447 56.400 0.336 0.000 0.804 42 E CB 1.199 31.016 29.700 0.196 0.000 1.110 42 E HN -0.046 nan 8.360 nan 0.000 0.394 43 P HA -0.076 nan 4.420 nan 0.000 0.264 43 P C -0.754 176.629 177.300 0.139 0.000 1.193 43 P CA 0.487 63.662 63.100 0.125 0.000 0.763 43 P CB 0.253 32.004 31.700 0.085 0.000 0.810 44 F N 3.747 123.640 119.950 -0.095 0.000 2.532 44 F HA 0.585 5.110 4.527 -0.002 0.000 0.278 44 F C 0.193 175.967 175.800 -0.042 0.000 0.975 44 F CA 0.602 58.607 58.000 0.009 0.000 1.292 44 F CB 0.283 39.367 39.000 0.140 0.000 1.112 44 F HN 0.366 nan 8.300 nan 0.000 0.703 45 A N -0.355 122.394 122.820 -0.118 0.000 2.601 45 A HA 0.671 4.991 4.320 0.001 0.000 0.291 45 A C -1.158 176.308 177.584 -0.197 0.000 1.075 45 A CA 0.066 51.973 52.037 -0.216 0.000 0.671 45 A CB 0.714 19.568 19.000 -0.242 0.000 1.277 45 A HN 0.527 nan 8.150 nan 0.000 0.417 46 S N -0.761 114.807 115.700 -0.220 0.000 2.596 46 S HA 0.977 5.448 4.470 0.001 0.000 0.270 46 S C -0.211 174.240 174.600 -0.248 0.000 1.155 46 S CA -0.038 57.979 58.200 -0.305 0.000 0.827 46 S CB 1.277 64.188 63.200 -0.483 0.000 1.130 46 S HN 2.649 nan 8.310 nan 0.000 0.467 47 G N 0.453 109.091 108.800 -0.270 0.000 2.428 47 G HA2 0.566 4.527 3.960 0.001 0.000 0.304 47 G HA3 0.566 4.527 3.960 0.001 0.000 0.304 47 G C -2.315 172.485 174.900 -0.167 0.000 1.303 47 G CA -0.879 44.112 45.100 -0.182 0.000 0.825 47 G HN 0.633 nan 8.290 nan 0.000 0.484 48 K N 0.886 121.218 120.400 -0.112 0.000 2.316 48 K HA 0.579 4.900 4.320 0.001 0.000 0.251 48 K C 0.108 176.662 176.600 -0.075 0.000 0.934 48 K CA -0.529 55.706 56.287 -0.087 0.000 0.802 48 K CB 1.879 34.343 32.500 -0.059 0.000 1.171 48 K HN 0.881 nan 8.250 nan 0.000 0.426 49 T N -1.069 113.438 114.554 -0.080 0.000 2.926 49 T HA 0.113 4.464 4.350 0.001 0.000 0.307 49 T C 0.952 175.626 174.700 -0.043 0.000 1.059 49 T CA -0.517 61.539 62.100 -0.074 0.000 1.122 49 T CB 0.644 69.450 68.868 -0.105 0.000 0.972 49 T HN 0.558 nan 8.240 nan 0.000 0.545 50 S N 1.480 117.166 115.700 -0.024 0.000 2.632 50 S HA 0.247 4.718 4.470 0.001 0.000 0.267 50 S C 1.151 175.747 174.600 -0.008 0.000 1.193 50 S CA -0.739 57.457 58.200 -0.006 0.000 1.003 50 S CB 0.269 63.480 63.200 0.018 0.000 1.073 50 S HN 0.791 nan 8.310 nan 0.000 0.553 51 E N 0.551 120.751 120.200 -0.001 0.000 2.209 51 E HA -0.119 4.232 4.350 0.001 0.000 0.196 51 E C 1.829 178.429 176.600 0.001 0.000 0.993 51 E CA 1.391 57.792 56.400 0.001 0.000 0.819 51 E CB -0.223 29.478 29.700 0.001 0.000 0.745 51 E HN 0.755 nan 8.360 nan 0.000 0.477 52 S N -1.224 114.478 115.700 0.004 0.000 2.575 52 S HA 0.192 4.663 4.470 0.001 0.000 0.215 52 S C 1.485 176.080 174.600 -0.009 0.000 0.966 52 S CA 0.259 58.463 58.200 0.006 0.000 0.911 52 S CB 0.661 63.875 63.200 0.024 0.000 0.780 52 S HN 0.335 nan 8.310 nan 0.000 0.514 53 G N 0.661 109.445 108.800 -0.027 0.000 2.148 53 G HA2 -0.246 3.715 3.960 0.001 0.000 0.254 53 G HA3 -0.246 3.715 3.960 0.001 0.000 0.254 53 G C -0.289 174.567 174.900 -0.073 0.000 0.981 53 G CA 0.271 45.333 45.100 -0.064 0.000 0.670 53 G HN 0.621 nan 8.290 nan 0.000 0.528 54 E N -0.870 119.305 120.200 -0.041 0.000 2.202 54 E HA 0.662 5.013 4.350 0.001 0.000 0.272 54 E C -0.727 175.819 176.600 -0.090 0.000 0.951 54 E CA -1.032 55.318 56.400 -0.082 0.000 0.813 54 E CB 2.085 31.783 29.700 -0.003 0.000 1.151 54 E HN 0.189 nan 8.360 nan 0.000 0.398 55 L N 3.469 124.565 121.223 -0.212 0.000 2.377 55 L HA 0.299 4.640 4.340 0.001 0.000 0.270 55 L C -1.298 175.410 176.870 -0.269 0.000 0.991 55 L CA -0.303 54.440 54.840 -0.162 0.000 0.851 55 L CB 0.613 42.589 42.059 -0.140 0.000 1.218 55 L HN 0.557 nan 8.230 nan 0.000 0.420 56 H N 3.248 122.279 119.070 -0.065 0.000 2.595 56 H HA 0.558 5.104 4.556 -0.018 0.000 0.346 56 H C 0.701 175.988 175.328 -0.068 0.000 1.181 56 H CA -0.082 55.929 56.048 -0.062 0.000 1.242 56 H CB 2.010 31.742 29.762 -0.050 0.000 1.652 56 H HN 0.795 nan 8.280 nan 0.000 0.548 57 G N 1.168 110.004 108.800 0.060 0.000 2.147 57 G HA2 -0.264 3.697 3.960 0.001 0.000 0.244 57 G HA3 -0.264 3.697 3.960 0.001 0.000 0.244 57 G C 1.067 175.936 174.900 -0.052 0.000 1.005 57 G CA 0.509 45.610 45.100 0.000 0.000 0.713 57 G HN 0.553 nan 8.290 nan 0.000 0.515 58 L N -1.015 120.161 121.223 -0.078 0.000 2.083 58 L HA 0.150 4.491 4.340 0.001 0.000 0.209 58 L C 1.785 178.576 176.870 -0.131 0.000 1.083 58 L CA 2.093 56.867 54.840 -0.109 0.000 0.752 58 L CB -0.094 41.901 42.059 -0.107 0.000 0.899 58 L HN 0.502 nan 8.230 nan 0.000 0.433 59 T N -2.502 111.990 114.554 -0.103 0.000 2.671 59 T HA 0.445 4.796 4.350 0.001 0.000 0.300 59 T C -0.884 173.807 174.700 -0.015 0.000 1.238 59 T CA -0.110 61.946 62.100 -0.074 0.000 1.020 59 T CB 1.679 70.572 68.868 0.042 0.000 1.503 59 T HN 0.169 nan 8.240 nan 0.000 0.497 60 T N -1.109 113.480 114.554 0.058 0.000 2.916 60 T HA 0.546 4.897 4.350 0.001 0.000 0.292 60 T C 0.793 175.594 174.700 0.168 0.000 1.064 60 T CA -0.645 61.504 62.100 0.082 0.000 1.011 60 T CB 1.652 70.554 68.868 0.058 0.000 1.152 60 T HN 0.627 nan 8.240 nan 0.000 0.510 61 E N 0.282 120.569 120.200 0.146 0.000 2.118 61 E HA -0.182 4.169 4.350 0.001 0.000 0.195 61 E C 1.652 178.355 176.600 0.172 0.000 0.992 61 E CA 1.493 57.999 56.400 0.178 0.000 0.804 61 E CB -0.039 29.734 29.700 0.122 0.000 0.741 61 E HN 0.700 nan 8.360 nan 0.000 0.458 62 E N 0.731 121.011 120.200 0.134 0.000 2.072 62 E HA -0.173 4.177 4.350 0.001 0.000 0.191 62 E C 1.848 178.543 176.600 0.158 0.000 0.985 62 E CA 0.980 57.451 56.400 0.118 0.000 0.801 62 E CB -0.011 29.739 29.700 0.082 0.000 0.750 62 E HN 0.260 nan 8.360 nan 0.000 0.452 63 E N -0.594 119.728 120.200 0.204 0.000 2.170 63 E HA -0.076 4.275 4.350 0.001 0.000 0.191 63 E C 0.011 176.900 176.600 0.482 0.000 0.981 63 E CA -0.007 56.561 56.400 0.280 0.000 0.830 63 E CB 0.080 29.899 29.700 0.198 0.000 0.775 63 E HN 0.159 nan 8.360 nan 0.000 0.470 64 F N 3.518 123.633 119.950 0.275 0.000 2.659 64 F HA 0.133 4.663 4.527 0.005 0.000 0.360 64 F C 0.103 175.989 175.800 0.143 0.000 1.218 64 F CA -1.037 57.095 58.000 0.221 0.000 1.317 64 F CB -0.509 38.563 39.000 0.120 0.000 1.697 64 F HN -0.210 nan 8.300 nan 0.000 0.637 65 V N 0.323 120.278 119.914 0.069 0.000 3.489 65 V HA 0.290 4.411 4.120 0.001 0.000 0.297 65 V C 0.615 176.620 176.094 -0.148 0.000 1.071 65 V CA -1.163 61.119 62.300 -0.030 0.000 1.074 65 V CB 0.326 32.174 31.823 0.041 0.000 1.188 65 V HN 0.410 nan 8.190 nan 0.000 0.458 66 E N 0.560 120.699 120.200 -0.102 0.000 2.442 66 E HA 0.450 4.800 4.350 0.001 0.000 0.262 66 E C 0.308 176.846 176.600 -0.103 0.000 1.004 66 E CA 1.050 57.392 56.400 -0.096 0.000 0.928 66 E CB 0.482 30.145 29.700 -0.061 0.000 0.937 66 E HN 1.166 nan 8.360 nan 0.000 0.446 67 G N 1.498 110.227 108.800 -0.118 0.000 2.324 67 G HA2 0.217 4.177 3.960 0.001 0.000 0.293 67 G HA3 0.217 4.177 3.960 0.001 0.000 0.293 67 G C -1.404 173.316 174.900 -0.301 0.000 1.297 67 G CA -1.064 43.870 45.100 -0.277 0.000 0.853 67 G HN 0.391 nan 8.290 nan 0.000 0.535 68 I N 0.793 121.124 120.570 -0.399 0.000 2.336 68 I HA 0.476 4.647 4.170 0.001 0.000 0.292 68 I C -0.825 175.074 176.117 -0.363 0.000 0.991 68 I CA -0.614 60.521 61.300 -0.275 0.000 1.227 68 I CB 1.205 39.109 38.000 -0.159 0.000 1.366 68 I HN 0.396 nan 8.210 nan 0.000 0.466 69 Y N 4.868 124.976 120.300 -0.320 0.000 2.509 69 Y HA 0.508 5.061 4.550 0.006 0.000 0.341 69 Y C -0.011 175.739 175.900 -0.248 0.000 1.038 69 Y CA -0.809 57.100 58.100 -0.317 0.000 1.089 69 Y CB 1.879 39.923 38.460 -0.693 0.000 1.241 69 Y HN 0.384 nan 8.280 nan 0.000 0.468 70 K N 1.807 122.172 120.400 -0.057 0.000 2.463 70 K HA 0.669 4.989 4.320 0.001 0.000 0.255 70 K C -2.059 174.565 176.600 0.040 0.000 0.942 70 K CA -0.570 55.595 56.287 -0.204 0.000 0.814 70 K CB 1.259 33.222 32.500 -0.894 0.000 1.122 70 K HN 0.519 nan 8.250 nan 0.000 0.425 71 V N 4.236 124.212 119.914 0.103 0.000 2.347 71 V HA 0.252 4.373 4.120 0.001 0.000 0.280 71 V C -0.373 175.740 176.094 0.031 0.000 1.021 71 V CA -0.613 61.749 62.300 0.103 0.000 0.847 71 V CB 1.173 33.077 31.823 0.135 0.000 0.990 71 V HN 0.798 nan 8.190 nan 0.000 0.444 72 E N 5.623 125.842 120.200 0.031 0.000 2.129 72 E HA 0.500 4.851 4.350 0.001 0.000 0.268 72 E C -1.180 175.411 176.600 -0.017 0.000 0.900 72 E CA -0.591 55.767 56.400 -0.069 0.000 0.755 72 E CB 1.211 30.824 29.700 -0.145 0.000 1.117 72 E HN 0.658 nan 8.360 nan 0.000 0.410 73 I N 3.723 124.267 120.570 -0.044 0.000 2.321 73 I HA 0.101 4.272 4.170 0.001 0.000 0.291 73 I C 0.077 176.196 176.117 0.003 0.000 0.998 73 I CA -0.674 60.603 61.300 -0.038 0.000 1.227 73 I CB 1.242 39.185 38.000 -0.095 0.000 1.368 73 I HN 0.469 nan 8.210 nan 0.000 0.466 74 D N 4.997 125.418 120.400 0.035 0.000 2.545 74 D HA -0.003 4.638 4.640 0.001 0.000 0.227 74 D C 1.495 177.829 176.300 0.057 0.000 1.150 74 D CA -0.059 53.987 54.000 0.076 0.000 1.046 74 D CB 0.512 41.372 40.800 0.100 0.000 1.098 74 D HN 0.677 nan 8.370 nan 0.000 0.502 75 T N -0.272 114.317 114.554 0.058 0.000 2.904 75 T HA -0.154 4.197 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 0.778 62.926 62.100 0.080 0.000 1.137 75 T CB 0.015 68.949 68.868 0.109 0.000 0.879 75 T HN 0.260 nan 8.240 nan 0.000 0.467 76 K N 1.072 121.598 120.400 0.209 0.000 2.002 76 K HA -0.091 4.230 4.320 0.001 0.000 0.209 76 K C 2.614 179.322 176.600 0.181 0.000 1.048 76 K CA 1.590 58.006 56.287 0.215 0.000 0.930 76 K CB -0.379 32.195 32.500 0.124 0.000 0.714 76 K HN 0.332 nan 8.250 nan 0.000 0.438 77 S N 0.035 115.811 115.700 0.126 0.000 2.383 77 S HA -0.185 4.286 4.470 0.001 0.000 0.229 77 S C 1.586 176.233 174.600 0.078 0.000 1.030 77 S CA 1.348 59.603 58.200 0.092 0.000 1.002 77 S CB -0.486 62.759 63.200 0.076 0.000 0.829 77 S HN 0.411 nan 8.310 nan 0.000 0.467 78 Y N 0.842 121.100 120.300 -0.070 0.000 2.097 78 Y HA -0.229 4.327 4.550 0.009 0.000 0.282 78 Y C 1.920 177.718 175.900 -0.171 0.000 1.152 78 Y CA 1.510 59.490 58.100 -0.200 0.000 1.136 78 Y CB -0.621 37.604 38.460 -0.393 0.000 0.975 78 Y HN 0.290 nan 8.280 nan 0.000 0.498 79 W N 0.747 122.083 121.300 0.059 0.000 2.388 79 W HA -0.148 4.514 4.660 0.003 0.000 0.294 79 W C 2.361 178.843 176.519 -0.062 0.000 1.212 79 W CA 0.927 58.258 57.345 -0.022 0.000 1.271 79 W CB -0.113 29.404 29.460 0.096 0.000 1.126 79 W HN -0.135 nan 8.180 nan 0.000 0.535 80 K N 0.132 120.640 120.400 0.180 0.000 2.097 80 K HA -0.085 4.236 4.320 0.001 0.000 0.205 80 K C 2.080 178.699 176.600 0.032 0.000 1.050 80 K CA 1.385 57.732 56.287 0.100 0.000 0.938 80 K CB -0.787 31.762 32.500 0.083 0.000 0.718 80 K HN 0.160 nan 8.250 nan 0.000 0.442 81 A N 0.933 123.737 122.820 -0.027 0.000 2.121 81 A HA -0.033 4.288 4.320 0.001 0.000 0.218 81 A C 1.894 179.426 177.584 -0.087 0.000 1.154 81 A CA 0.849 52.848 52.037 -0.063 0.000 0.679 81 A CB -0.319 18.625 19.000 -0.092 0.000 0.795 81 A HN 0.179 nan 8.150 nan 0.000 0.458 82 L N -1.562 119.599 121.223 -0.103 0.000 2.607 82 L HA 0.262 4.603 4.340 0.001 0.000 0.228 82 L C 1.516 178.405 176.870 0.033 0.000 1.123 82 L CA 0.490 55.295 54.840 -0.059 0.000 0.890 82 L CB -0.035 41.965 42.059 -0.098 0.000 1.103 82 L HN 0.519 nan 8.230 nan 0.000 0.468 83 G N 1.048 109.875 108.800 0.046 0.000 2.141 83 G HA2 -0.257 3.703 3.960 0.001 0.000 0.242 83 G HA3 -0.257 3.703 3.960 0.001 0.000 0.242 83 G C 0.010 174.958 174.900 0.079 0.000 0.982 83 G CA -0.253 44.880 45.100 0.054 0.000 0.662 83 G HN 0.269 nan 8.290 nan 0.000 0.527 84 I N 1.126 121.772 120.570 0.127 0.000 2.377 84 I HA 0.506 4.676 4.170 0.001 0.000 0.293 84 I C 0.509 176.700 176.117 0.124 0.000 0.987 84 I CA -0.689 60.685 61.300 0.124 0.000 1.185 84 I CB 2.080 40.169 38.000 0.148 0.000 1.341 84 I HN 0.075 nan 8.210 nan 0.000 0.455 85 S N 7.914 123.664 115.700 0.083 0.000 2.415 85 S HA 0.434 4.904 4.470 0.001 0.000 0.313 85 S C -2.030 172.587 174.600 0.029 0.000 1.067 85 S CA -1.316 56.925 58.200 0.068 0.000 1.099 85 S CB 0.066 63.303 63.200 0.062 0.000 0.991 85 S HN 0.370 nan 8.310 nan 0.000 0.491 86 P HA 0.266 nan 4.420 nan 0.000 0.280 86 P C 0.507 177.632 177.300 -0.292 0.000 1.272 86 P CA -0.705 62.292 63.100 -0.172 0.000 0.819 86 P CB 0.576 32.256 31.700 -0.033 0.000 1.122 87 F N 0.342 119.832 119.950 -0.766 0.000 2.118 87 F HA -0.002 4.525 4.527 -0.001 0.000 0.293 87 F C 1.018 176.542 175.800 -0.460 0.000 1.102 87 F CA 1.131 58.645 58.000 -0.810 0.000 1.247 87 F CB -0.667 37.617 39.000 -1.193 0.000 1.017 87 F HN 0.294 nan 8.300 nan 0.000 0.475 88 H N 0.271 119.276 119.070 -0.108 0.000 2.505 88 H HA 0.174 4.733 4.556 0.004 0.000 0.351 88 H C 1.232 176.469 175.328 -0.152 0.000 1.151 88 H CA -0.170 55.806 56.048 -0.120 0.000 1.339 88 H CB 0.677 30.506 29.762 0.112 0.000 1.483 88 H HN 0.042 nan 8.280 nan 0.000 0.558 89 E N 1.342 121.460 120.200 -0.136 0.000 2.158 89 E HA -0.053 4.298 4.350 0.001 0.000 0.191 89 E C 0.359 176.934 176.600 -0.043 0.000 0.982 89 E CA 1.039 57.353 56.400 -0.143 0.000 0.823 89 E CB 0.173 29.729 29.700 -0.239 0.000 0.766 89 E HN 0.785 nan 8.360 nan 0.000 0.468 90 H N -3.259 115.826 119.070 0.024 0.000 2.917 90 H HA 0.629 5.185 4.556 -0.000 0.000 0.299 90 H C -1.434 173.770 175.328 -0.206 0.000 1.418 90 H CA -0.879 55.138 56.048 -0.053 0.000 1.138 90 H CB 0.908 30.642 29.762 -0.047 0.000 1.830 90 H HN -0.071 nan 8.280 nan 0.000 0.514 91 A N 1.068 123.818 122.820 -0.118 0.000 2.303 91 A HA 0.410 4.731 4.320 0.001 0.000 0.320 91 A C -0.371 177.174 177.584 -0.064 0.000 1.192 91 A CA -0.559 51.193 52.037 -0.475 0.000 0.821 91 A CB 1.066 19.543 19.000 -0.871 0.000 1.188 91 A HN 0.653 nan 8.150 nan 0.000 0.492 92 E N 2.321 122.570 120.200 0.082 0.000 2.176 92 E HA 0.575 4.925 4.350 0.001 0.000 0.267 92 E C -1.626 175.036 176.600 0.104 0.000 0.893 92 E CA -0.489 55.954 56.400 0.072 0.000 0.761 92 E CB 1.616 31.387 29.700 0.119 0.000 1.133 92 E HN 0.387 nan 8.360 nan 0.000 0.409 93 V N 4.890 124.859 119.914 0.093 0.000 2.444 93 V HA 0.382 4.503 4.120 0.001 0.000 0.294 93 V C -0.583 175.654 176.094 0.238 0.000 1.022 93 V CA -0.787 61.614 62.300 0.168 0.000 0.850 93 V CB 1.624 33.540 31.823 0.154 0.000 0.992 93 V HN 0.501 nan 8.190 nan 0.000 0.426 94 V N 6.527 126.597 119.914 0.260 0.000 2.487 94 V HA 0.728 4.848 4.120 0.001 0.000 0.298 94 V C -0.646 175.667 176.094 0.366 0.000 1.028 94 V CA -0.524 61.926 62.300 0.251 0.000 0.860 94 V CB 1.324 33.256 31.823 0.182 0.000 0.991 94 V HN 0.834 nan 8.190 nan 0.000 0.427 95 F N 1.079 121.111 119.950 0.137 0.000 2.654 95 F HA 0.730 5.263 4.527 0.011 0.000 0.308 95 F C -0.408 175.461 175.800 0.115 0.000 1.108 95 F CA -0.896 57.168 58.000 0.107 0.000 0.957 95 F CB 1.250 40.291 39.000 0.070 0.000 1.309 95 F HN 0.239 nan 8.300 nan 0.000 0.446 96 T N 2.445 117.101 114.554 0.170 0.000 2.780 96 T HA 0.695 5.046 4.350 0.001 0.000 0.294 96 T C -0.079 174.718 174.700 0.161 0.000 0.949 96 T CA 0.049 62.191 62.100 0.071 0.000 1.074 96 T CB 0.886 69.799 68.868 0.074 0.000 0.910 96 T HN 0.924 nan 8.240 nan 0.000 0.501 97 A N 3.504 126.338 122.820 0.023 0.000 2.355 97 A HA 0.685 5.006 4.320 0.001 0.000 0.324 97 A C 0.665 178.238 177.584 -0.020 0.000 1.117 97 A CA -0.849 51.170 52.037 -0.029 0.000 0.785 97 A CB 0.455 19.195 19.000 -0.434 0.000 1.254 97 A HN 0.835 nan 8.150 nan 0.000 0.453 98 N N 0.526 119.311 118.700 0.142 0.000 2.753 98 N HA -0.195 4.546 4.740 0.001 0.000 0.251 98 N C 0.459 175.997 175.510 0.047 0.000 1.097 98 N CA 1.348 54.445 53.050 0.078 0.000 0.786 98 N CB -0.770 37.669 38.487 -0.081 0.000 1.137 98 N HN 0.953 nan 8.380 nan 0.000 0.566 99 D N -0.614 119.827 120.400 0.067 0.000 2.312 99 D HA -0.002 4.638 4.640 0.001 0.000 0.211 99 D C 0.500 176.823 176.300 0.039 0.000 0.964 99 D CA 0.752 54.776 54.000 0.040 0.000 0.877 99 D CB -0.198 40.627 40.800 0.041 0.000 0.924 99 D HN 0.158 nan 8.370 nan 0.000 0.515 100 S N -0.307 115.424 115.700 0.052 0.000 2.588 100 S HA 0.572 5.042 4.470 0.001 0.000 0.245 100 S C 0.534 175.155 174.600 0.034 0.000 1.021 100 S CA -0.110 58.113 58.200 0.038 0.000 1.006 100 S CB 0.631 63.854 63.200 0.037 0.000 0.830 100 S HN 0.776 nan 8.310 nan 0.000 0.468 101 G N 2.358 111.180 108.800 0.037 0.000 2.570 101 G HA2 -0.018 3.942 3.960 0.001 0.000 0.686 101 G HA3 -0.018 3.942 3.960 0.001 0.000 0.686 101 G C -3.548 171.384 174.900 0.053 0.000 1.257 101 G CA -1.415 43.706 45.100 0.036 0.000 0.846 101 G HN 0.063 nan 8.290 nan 0.000 0.627 102 P HA 0.356 nan 4.420 nan 0.000 0.264 102 P C -0.085 177.261 177.300 0.076 0.000 1.193 102 P CA 0.158 63.311 63.100 0.089 0.000 0.763 102 P CB 0.529 32.280 31.700 0.085 0.000 0.810 103 R N 2.662 123.228 120.500 0.111 0.000 2.888 103 R HA 0.545 4.886 4.340 0.001 0.000 0.264 103 R C -0.195 176.076 176.300 -0.049 0.000 1.045 103 R CA -0.992 55.062 56.100 -0.075 0.000 0.962 103 R CB 1.389 31.480 30.300 -0.348 0.000 1.210 103 R HN 0.345 nan 8.270 nan 0.000 0.479 104 R N 1.295 121.680 120.500 -0.191 0.000 2.338 104 R HA 0.382 4.723 4.340 0.001 0.000 0.317 104 R C -0.853 175.298 176.300 -0.248 0.000 0.968 104 R CA -0.529 55.519 56.100 -0.086 0.000 0.849 104 R CB 0.621 30.896 30.300 -0.042 0.000 1.128 104 R HN 0.490 nan 8.270 nan 0.000 0.448 105 Y N 0.263 120.572 120.300 0.014 0.000 2.335 105 Y HA 0.313 4.861 4.550 -0.003 0.000 0.338 105 Y C 0.479 176.318 175.900 -0.103 0.000 0.977 105 Y CA -0.483 57.589 58.100 -0.047 0.000 1.114 105 Y CB 2.153 40.594 38.460 -0.032 0.000 1.182 105 Y HN 0.313 nan 8.280 nan 0.000 0.463 106 T N 5.419 119.980 114.554 0.012 0.000 2.770 106 T HA 0.469 4.819 4.350 0.001 0.000 0.283 106 T C -0.431 174.232 174.700 -0.061 0.000 0.988 106 T CA -0.523 61.552 62.100 -0.041 0.000 0.957 106 T CB 0.273 69.111 68.868 -0.051 0.000 0.930 106 T HN 0.266 nan 8.240 nan 0.000 0.443 107 I N 3.513 124.033 120.570 -0.085 0.000 2.307 107 I HA 0.525 4.696 4.170 0.001 0.000 0.289 107 I C 0.447 176.520 176.117 -0.074 0.000 1.021 107 I CA -0.979 60.264 61.300 -0.095 0.000 1.224 107 I CB 0.375 38.312 38.000 -0.105 0.000 1.376 107 I HN 0.619 nan 8.210 nan 0.000 0.470 108 A N 5.638 128.425 122.820 -0.054 0.000 2.317 108 A HA 0.904 5.225 4.320 0.001 0.000 0.327 108 A C -0.235 177.338 177.584 -0.018 0.000 1.178 108 A CA -0.497 51.515 52.037 -0.042 0.000 0.817 108 A CB 1.280 20.262 19.000 -0.031 0.000 1.189 108 A HN 0.803 nan 8.150 nan 0.000 0.489 109 A N 1.728 124.535 122.820 -0.023 0.000 2.356 109 A HA 0.672 4.993 4.320 0.001 0.000 0.310 109 A C -1.220 176.372 177.584 0.013 0.000 1.075 109 A CA -0.427 51.616 52.037 0.010 0.000 0.746 109 A CB 1.087 20.071 19.000 -0.028 0.000 1.221 109 A HN 1.459 nan 8.150 nan 0.000 0.443 110 L N 3.276 124.542 121.223 0.071 0.000 2.305 110 L HA 0.684 5.025 4.340 0.001 0.000 0.284 110 L C -1.232 175.737 176.870 0.165 0.000 1.013 110 L CA -0.238 54.653 54.840 0.086 0.000 0.819 110 L CB 0.988 43.095 42.059 0.079 0.000 1.227 110 L HN 0.617 nan 8.230 nan 0.000 0.417 111 L N 4.478 125.818 121.223 0.194 0.000 2.322 111 L HA 0.696 5.036 4.340 0.001 0.000 0.281 111 L C -0.142 177.077 176.870 0.582 0.000 1.014 111 L CA -0.368 54.697 54.840 0.377 0.000 0.815 111 L CB 1.738 43.975 42.059 0.295 0.000 1.247 111 L HN 0.622 nan 8.230 nan 0.000 0.421 112 S N 1.985 117.989 115.700 0.508 0.000 2.599 112 S HA 0.453 4.924 4.470 0.001 0.000 0.287 112 S C -2.073 172.457 174.600 -0.115 0.000 1.105 112 S CA -1.010 57.339 58.200 0.248 0.000 0.899 112 S CB 2.402 65.686 63.200 0.140 0.000 1.100 112 S HN 0.350 nan 8.310 nan 0.000 0.482 113 P HA -0.068 nan 4.420 nan 0.000 0.216 113 P C 0.095 177.299 177.300 -0.159 0.000 1.150 113 P CA 1.421 64.050 63.100 -0.784 0.000 0.843 113 P CB 0.055 31.452 31.700 -0.505 0.000 0.787 114 Y N -1.967 118.286 120.300 -0.078 0.000 2.636 114 Y HA 0.455 5.005 4.550 0.000 0.000 0.260 114 Y C 0.649 176.665 175.900 0.194 0.000 1.177 114 Y CA -0.101 58.022 58.100 0.039 0.000 1.209 114 Y CB 0.560 38.949 38.460 -0.117 0.000 1.166 114 Y HN -0.174 nan 8.280 nan 0.000 0.531 115 S N 0.060 115.967 115.700 0.346 0.000 2.543 115 S HA 0.637 5.108 4.470 0.001 0.000 0.274 115 S C -1.816 172.919 174.600 0.226 0.000 1.149 115 S CA -0.508 57.832 58.200 0.233 0.000 0.866 115 S CB 0.730 63.997 63.200 0.112 0.000 1.111 115 S HN 0.192 nan 8.310 nan 0.000 0.457 116 Y N 0.247 120.541 120.300 -0.011 0.000 2.571 116 Y HA 0.824 5.372 4.550 -0.003 0.000 0.341 116 Y C -0.669 175.227 175.900 -0.006 0.000 1.076 116 Y CA -0.756 57.342 58.100 -0.003 0.000 1.029 116 Y CB 1.039 39.471 38.460 -0.047 0.000 1.308 116 Y HN 0.697 nan 8.280 nan 0.000 0.461 117 S N 1.028 116.813 115.700 0.142 0.000 2.566 117 S HA 0.827 5.298 4.470 0.001 0.000 0.298 117 S C -1.031 173.664 174.600 0.159 0.000 1.083 117 S CA -0.479 57.763 58.200 0.069 0.000 0.978 117 S CB 2.001 65.219 63.200 0.030 0.000 1.073 117 S HN 1.098 nan 8.310 nan 0.000 0.491 118 T N 0.886 115.511 114.554 0.118 0.000 2.912 118 T HA 0.678 5.029 4.350 0.001 0.000 0.299 118 T C -1.128 173.598 174.700 0.044 0.000 1.052 118 T CA -0.244 61.915 62.100 0.097 0.000 0.996 118 T CB 1.859 70.808 68.868 0.135 0.000 1.070 118 T HN 0.862 nan 8.240 nan 0.000 0.465 119 T N 1.993 116.556 114.554 0.015 0.000 2.903 119 T HA 0.787 5.138 4.350 0.001 0.000 0.299 119 T C -1.394 173.287 174.700 -0.032 0.000 1.093 119 T CA -0.364 61.734 62.100 -0.004 0.000 1.002 119 T CB 1.337 70.204 68.868 -0.001 0.000 1.127 119 T HN 0.932 nan 8.240 nan 0.000 0.488 120 A N 2.481 125.277 122.820 -0.040 0.000 2.331 120 A HA 0.758 5.079 4.320 0.001 0.000 0.320 120 A C -0.964 176.597 177.584 -0.039 0.000 1.138 120 A CA -0.532 51.469 52.037 -0.061 0.000 0.790 120 A CB 1.172 20.116 19.000 -0.093 0.000 1.206 120 A HN 0.685 nan 8.150 nan 0.000 0.470 121 V N 3.119 123.007 119.914 -0.044 0.000 2.357 121 V HA 0.454 4.575 4.120 0.001 0.000 0.284 121 V C -0.437 175.606 176.094 -0.085 0.000 1.018 121 V CA -0.470 61.800 62.300 -0.051 0.000 0.841 121 V CB 1.197 32.994 31.823 -0.043 0.000 0.991 121 V HN 0.613 nan 8.190 nan 0.000 0.437 122 V N 4.714 124.559 119.914 -0.115 0.000 2.444 122 V HA 0.733 4.854 4.120 0.001 0.000 0.294 122 V C 0.255 176.238 176.094 -0.185 0.000 1.022 122 V CA -0.239 61.917 62.300 -0.239 0.000 0.850 122 V CB 1.828 33.504 31.823 -0.245 0.000 0.992 122 V HN 1.030 nan 8.190 nan 0.000 0.426 123 T N 1.492 115.925 114.554 -0.201 0.000 2.864 123 T HA 0.709 5.059 4.350 0.001 0.000 0.289 123 T C -0.357 174.274 174.700 -0.116 0.000 1.082 123 T CA -0.461 61.566 62.100 -0.122 0.000 1.009 123 T CB 2.201 71.021 68.868 -0.080 0.000 1.234 123 T HN 1.049 nan 8.240 nan 0.000 0.526 124 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 53.024 53.050 -0.043 0.000 0.885 124 N CB 0.000 38.467 38.487 -0.034 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667