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 3cfn_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 0.000 174.992 174.990 0.003 0.000 1.270 10 C CA 0.000 59.023 59.018 0.008 0.000 1.963 10 C CB 0.000 27.758 27.740 0.029 0.000 2.134 11 P HA 0.148 nan 4.420 nan 0.000 0.240 11 P C -0.046 177.213 177.300 -0.069 0.000 1.190 11 P CA 0.458 63.574 63.100 0.028 0.000 0.781 11 P CB 0.406 32.181 31.700 0.126 0.000 0.931 12 L N -0.163 120.924 121.223 -0.226 0.000 2.491 12 L HA 0.526 4.872 4.340 0.010 0.000 0.267 12 L C -1.045 175.726 176.870 -0.164 0.000 0.971 12 L CA -0.727 53.958 54.840 -0.258 0.000 0.857 12 L CB 1.857 43.561 42.059 -0.593 0.000 1.226 12 L HN -0.222 nan 8.230 nan 0.000 0.408 13 M N 4.810 124.337 119.600 -0.122 0.000 2.535 13 M HA 0.725 5.210 4.480 0.010 0.000 0.314 13 M C -1.696 174.500 176.300 -0.174 0.000 1.153 13 M CA -0.745 54.447 55.300 -0.178 0.000 0.924 13 M CB 2.154 34.650 32.600 -0.172 0.000 1.710 13 M HN 0.394 nan 8.290 nan 0.000 0.451 14 V N 3.857 123.640 119.914 -0.218 0.000 2.656 14 V HA 0.546 4.672 4.120 0.010 0.000 0.307 14 V C -0.898 175.081 176.094 -0.191 0.000 1.051 14 V CA -0.784 61.414 62.300 -0.170 0.000 0.893 14 V CB 2.217 33.958 31.823 -0.137 0.000 0.999 14 V HN 0.808 nan 8.190 nan 0.000 0.426 15 K N 2.990 123.302 120.400 -0.146 0.000 2.427 15 K HA 0.827 5.152 4.320 0.010 0.000 0.252 15 K C -1.652 174.876 176.600 -0.120 0.000 0.931 15 K CA -0.673 55.535 56.287 -0.132 0.000 0.793 15 K CB 2.683 35.123 32.500 -0.101 0.000 1.211 15 K HN 0.436 nan 8.250 nan 0.000 0.426 16 V N 3.978 123.808 119.914 -0.139 0.000 2.577 16 V HA 0.445 4.571 4.120 0.010 0.000 0.303 16 V C -0.847 175.146 176.094 -0.168 0.000 1.042 16 V CA -0.913 61.284 62.300 -0.171 0.000 0.872 16 V CB 1.727 33.399 31.823 -0.251 0.000 0.998 16 V HN 0.659 nan 8.190 nan 0.000 0.423 17 L N 3.201 124.349 121.223 -0.126 0.000 2.346 17 L HA 0.677 5.023 4.340 0.010 0.000 0.274 17 L C -0.754 176.078 176.870 -0.063 0.000 1.007 17 L CA -0.392 54.403 54.840 -0.075 0.000 0.818 17 L CB 1.996 44.046 42.059 -0.015 0.000 1.284 17 L HN 0.688 nan 8.230 nan 0.000 0.424 18 D N 3.379 123.765 120.400 -0.023 0.000 2.359 18 D HA 0.296 4.942 4.640 0.010 0.000 0.230 18 D C 0.401 176.814 176.300 0.189 0.000 1.118 18 D CA -0.136 53.919 54.000 0.093 0.000 0.844 18 D CB 2.145 43.021 40.800 0.128 0.000 1.059 18 D HN 0.634 nan 8.370 nan 0.000 0.493 19 A N 3.369 126.353 122.820 0.273 0.000 2.208 19 A HA 0.061 4.387 4.320 0.010 0.000 0.209 19 A C 1.862 179.577 177.584 0.217 0.000 1.161 19 A CA 0.229 52.393 52.037 0.213 0.000 0.782 19 A CB 0.197 19.313 19.000 0.194 0.000 0.816 19 A HN 0.484 nan 8.150 nan 0.000 0.477 20 V N -0.455 119.648 119.914 0.315 0.000 2.599 20 V HA -0.061 4.065 4.120 0.010 0.000 0.245 20 V C 2.362 178.569 176.094 0.189 0.000 1.046 20 V CA 1.573 64.022 62.300 0.249 0.000 1.065 20 V CB -0.481 31.542 31.823 0.334 0.000 0.703 20 V HN 0.516 nan 8.190 nan 0.000 0.464 21 R N -0.214 120.407 120.500 0.202 0.000 2.282 21 R HA 0.272 4.618 4.340 0.010 0.000 0.195 21 R C 1.308 177.670 176.300 0.103 0.000 0.909 21 R CA 0.649 56.833 56.100 0.139 0.000 1.039 21 R CB 0.474 30.858 30.300 0.140 0.000 1.015 21 R HN 0.516 nan 8.270 nan 0.000 0.513 22 G N 2.402 111.266 108.800 0.106 0.000 2.324 22 G HA2 -0.268 3.698 3.960 0.010 0.000 0.292 22 G HA3 -0.268 3.698 3.960 0.010 0.000 0.292 22 G C -0.211 174.725 174.900 0.059 0.000 1.079 22 G CA 0.589 45.734 45.100 0.075 0.000 1.026 22 G HN 0.434 nan 8.290 nan 0.000 0.506 23 S N -1.360 114.376 115.700 0.061 0.000 2.579 23 S HA 0.858 5.334 4.470 0.010 0.000 0.272 23 S C -3.078 171.532 174.600 0.018 0.000 1.141 23 S CA -1.518 56.708 58.200 0.043 0.000 0.843 23 S CB 2.923 66.157 63.200 0.057 0.000 1.122 23 S HN 0.109 nan 8.310 nan 0.000 0.468 24 P HA 0.286 nan 4.420 nan 0.000 0.265 24 P C -0.849 176.414 177.300 -0.062 0.000 1.187 24 P CA 0.075 63.153 63.100 -0.037 0.000 0.766 24 P CB 0.197 31.883 31.700 -0.025 0.000 0.820 25 A N 4.608 127.321 122.820 -0.178 0.000 2.343 25 A HA 0.389 4.715 4.320 0.010 0.000 0.305 25 A C 0.150 177.591 177.584 -0.239 0.000 1.308 25 A CA -0.439 51.375 52.037 -0.370 0.000 0.949 25 A CB -0.766 17.711 19.000 -0.871 0.000 1.148 25 A HN 0.459 nan 8.150 nan 0.000 0.545 26 I N 1.878 122.426 120.570 -0.036 0.000 2.499 26 I HA 0.222 4.398 4.170 0.010 0.000 0.296 26 I C 0.957 177.093 176.117 0.032 0.000 0.992 26 I CA -0.367 60.932 61.300 -0.003 0.000 1.297 26 I CB 0.967 38.985 38.000 0.030 0.000 1.410 26 I HN 0.810 nan 8.210 nan 0.000 0.507 27 N N 2.730 121.428 118.700 -0.004 0.000 2.747 27 N HA -0.153 4.593 4.740 0.010 0.000 0.249 27 N C -1.000 174.516 175.510 0.009 0.000 1.107 27 N CA 0.347 53.401 53.050 0.007 0.000 0.707 27 N CB -0.784 37.720 38.487 0.028 0.000 1.054 27 N HN 0.327 nan 8.380 nan 0.000 0.555 28 V N 0.504 120.387 119.914 -0.052 0.000 2.406 28 V HA 0.655 4.781 4.120 0.010 0.000 0.272 28 V C 1.110 177.167 176.094 -0.062 0.000 1.043 28 V CA -0.410 61.843 62.300 -0.077 0.000 0.915 28 V CB 1.074 32.758 31.823 -0.231 0.000 0.988 28 V HN 0.427 nan 8.190 nan 0.000 0.466 29 A N 5.408 128.220 122.820 -0.014 0.000 2.440 29 A HA 0.591 4.917 4.320 0.010 0.000 0.251 29 A C -0.301 177.284 177.584 0.001 0.000 1.089 29 A CA -0.139 51.895 52.037 -0.004 0.000 0.779 29 A CB 0.359 19.413 19.000 0.091 0.000 1.022 29 A HN 0.728 nan 8.150 nan 0.000 0.492 30 V N 4.720 124.582 119.914 -0.086 0.000 2.531 30 V HA 0.358 4.484 4.120 0.010 0.000 0.301 30 V C -0.513 175.463 176.094 -0.196 0.000 1.034 30 V CA -0.541 61.715 62.300 -0.073 0.000 0.865 30 V CB 1.499 33.259 31.823 -0.104 0.000 0.995 30 V HN 0.952 nan 8.190 nan 0.000 0.424 31 H N 3.079 122.092 119.070 -0.095 0.000 2.505 31 H HA 0.603 5.164 4.556 0.009 0.000 0.338 31 H C -1.054 174.118 175.328 -0.260 0.000 1.057 31 H CA -0.505 55.414 56.048 -0.215 0.000 1.202 31 H CB 2.525 32.169 29.762 -0.196 0.000 1.466 31 H HN 0.411 nan 8.280 nan 0.000 0.499 32 V N 4.881 124.643 119.914 -0.254 0.000 2.483 32 V HA 0.335 4.461 4.120 0.010 0.000 0.295 32 V C -0.491 175.459 176.094 -0.240 0.000 1.035 32 V CA -0.573 61.687 62.300 -0.067 0.000 0.896 32 V CB 1.001 32.931 31.823 0.179 0.000 0.986 32 V HN 0.482 nan 8.190 nan 0.000 0.447 33 F N 2.692 122.759 119.950 0.195 0.000 2.563 33 F HA 0.693 5.225 4.527 0.009 0.000 0.316 33 F C 0.148 176.075 175.800 0.211 0.000 1.076 33 F CA -0.792 57.346 58.000 0.231 0.000 0.921 33 F CB 1.879 40.968 39.000 0.148 0.000 1.209 33 F HN 0.359 nan 8.300 nan 0.000 0.462 34 R N 2.202 122.896 120.500 0.324 0.000 2.514 34 R HA 0.404 4.750 4.340 0.010 0.000 0.301 34 R C -0.888 175.419 176.300 0.011 0.000 0.962 34 R CA -0.828 55.196 56.100 -0.126 0.000 0.882 34 R CB 1.404 31.504 30.300 -0.334 0.000 1.143 34 R HN 0.734 nan 8.270 nan 0.000 0.452 35 K N 3.013 123.261 120.400 -0.253 0.000 2.349 35 K HA 0.221 4.546 4.320 0.010 0.000 0.289 35 K C -0.524 175.855 176.600 -0.368 0.000 1.064 35 K CA -0.123 55.830 56.287 -0.557 0.000 0.947 35 K CB 0.971 33.004 32.500 -0.779 0.000 1.007 35 K HN 0.690 nan 8.250 nan 0.000 0.478 36 A N 3.377 126.018 122.820 -0.298 0.000 2.259 36 A HA 0.408 4.734 4.320 0.010 0.000 0.278 36 A C 1.144 178.607 177.584 -0.203 0.000 1.107 36 A CA 0.372 52.293 52.037 -0.192 0.000 0.828 36 A CB 0.494 19.421 19.000 -0.122 0.000 1.111 36 A HN 0.923 nan 8.150 nan 0.000 0.498 37 A N 0.022 122.757 122.820 -0.142 0.000 2.019 37 A HA -0.113 4.213 4.320 0.010 0.000 0.219 37 A C 1.225 178.733 177.584 -0.127 0.000 1.164 37 A CA 1.995 53.957 52.037 -0.125 0.000 0.644 37 A CB -0.617 18.330 19.000 -0.088 0.000 0.805 37 A HN 0.861 nan 8.150 nan 0.000 0.449 38 D N -1.820 118.505 120.400 -0.125 0.000 2.336 38 D HA 0.099 4.745 4.640 0.010 0.000 0.228 38 D C -0.305 175.900 176.300 -0.159 0.000 1.120 38 D CA 0.414 54.343 54.000 -0.117 0.000 0.839 38 D CB -0.333 40.416 40.800 -0.086 0.000 0.932 38 D HN 0.279 nan 8.370 nan 0.000 0.509 39 D N -0.384 119.881 120.400 -0.226 0.000 3.079 39 D HA -0.156 4.490 4.640 0.010 0.000 0.214 39 D C -0.062 175.985 176.300 -0.423 0.000 1.145 39 D CA 1.481 55.288 54.000 -0.321 0.000 0.958 39 D CB -1.869 38.792 40.800 -0.231 0.000 1.117 39 D HN 0.597 nan 8.370 nan 0.000 0.416 40 T N -3.158 111.192 114.554 -0.340 0.000 2.902 40 T HA 0.490 4.846 4.350 0.010 0.000 0.280 40 T C 0.196 174.657 174.700 -0.398 0.000 0.992 40 T CA -0.672 61.244 62.100 -0.307 0.000 1.015 40 T CB 1.136 69.934 68.868 -0.116 0.000 1.044 40 T HN 0.153 nan 8.240 nan 0.000 0.520 41 W N 1.047 122.308 121.300 -0.066 0.000 2.332 41 W HA 0.422 5.089 4.660 0.012 0.000 0.306 41 W C 0.592 177.173 176.519 0.102 0.000 1.149 41 W CA -0.671 56.649 57.345 -0.041 0.000 1.271 41 W CB 0.650 29.967 29.460 -0.238 0.000 1.243 41 W HN 0.754 nan 8.180 nan 0.000 0.459 42 E N 5.568 126.004 120.200 0.393 0.000 2.156 42 E HA 0.309 4.664 4.350 0.010 0.000 0.279 42 E C -2.259 174.615 176.600 0.457 0.000 0.965 42 E CA -2.499 54.102 56.400 0.335 0.000 0.789 42 E CB 1.320 31.129 29.700 0.182 0.000 1.098 42 E HN 0.003 nan 8.360 nan 0.000 0.397 43 P HA -0.030 nan 4.420 nan 0.000 0.265 43 P C -0.955 176.442 177.300 0.162 0.000 1.193 43 P CA 0.426 63.610 63.100 0.139 0.000 0.765 43 P CB 0.289 32.049 31.700 0.100 0.000 0.823 44 F N 3.234 123.134 119.950 -0.084 0.000 2.496 44 F HA 0.598 5.130 4.527 0.009 0.000 0.274 44 F C -0.142 175.639 175.800 -0.031 0.000 0.924 44 F CA 0.462 58.472 58.000 0.016 0.000 1.147 44 F CB 0.374 39.459 39.000 0.142 0.000 0.969 44 F HN 0.370 nan 8.300 nan 0.000 0.749 45 A N -0.064 122.705 122.820 -0.086 0.000 2.612 45 A HA 0.700 5.026 4.320 0.010 0.000 0.293 45 A C -1.125 176.338 177.584 -0.203 0.000 1.075 45 A CA 0.095 52.011 52.037 -0.201 0.000 0.680 45 A CB 0.817 19.698 19.000 -0.199 0.000 1.279 45 A HN 0.580 nan 8.150 nan 0.000 0.411 46 S N -0.664 114.894 115.700 -0.238 0.000 2.588 46 S HA 0.977 5.453 4.470 0.010 0.000 0.269 46 S C -0.221 174.221 174.600 -0.263 0.000 1.157 46 S CA -0.028 57.970 58.200 -0.338 0.000 0.824 46 S CB 1.217 64.083 63.200 -0.556 0.000 1.126 46 S HN 2.671 nan 8.310 nan 0.000 0.464 47 G N 0.335 108.967 108.800 -0.280 0.000 2.340 47 G HA2 0.559 4.525 3.960 0.010 0.000 0.299 47 G HA3 0.559 4.525 3.960 0.010 0.000 0.299 47 G C -2.357 172.445 174.900 -0.163 0.000 1.291 47 G CA -0.917 44.071 45.100 -0.185 0.000 0.841 47 G HN 0.735 nan 8.290 nan 0.000 0.500 48 K N 0.385 120.719 120.400 -0.110 0.000 2.371 48 K HA 0.604 4.930 4.320 0.010 0.000 0.251 48 K C 0.004 176.557 176.600 -0.078 0.000 0.934 48 K CA -0.672 55.564 56.287 -0.085 0.000 0.798 48 K CB 2.104 34.570 32.500 -0.057 0.000 1.204 48 K HN 0.802 nan 8.250 nan 0.000 0.427 49 T N -0.720 113.781 114.554 -0.087 0.000 2.932 49 T HA 0.057 4.413 4.350 0.010 0.000 0.312 49 T C 0.836 175.504 174.700 -0.053 0.000 1.071 49 T CA -0.657 61.390 62.100 -0.088 0.000 1.128 49 T CB 0.792 69.587 68.868 -0.122 0.000 0.984 49 T HN 0.591 nan 8.240 nan 0.000 0.549 50 S N 1.288 116.968 115.700 -0.033 0.000 2.625 50 S HA 0.191 4.667 4.470 0.010 0.000 0.262 50 S C 1.197 175.790 174.600 -0.011 0.000 1.223 50 S CA -0.404 57.791 58.200 -0.009 0.000 0.993 50 S CB 0.262 63.475 63.200 0.022 0.000 1.051 50 S HN 0.804 nan 8.310 nan 0.000 0.562 51 E N 0.452 120.651 120.200 -0.001 0.000 2.204 51 E HA -0.084 4.272 4.350 0.010 0.000 0.195 51 E C 1.885 178.485 176.600 -0.000 0.000 0.990 51 E CA 1.357 57.757 56.400 0.000 0.000 0.821 51 E CB -0.319 29.383 29.700 0.003 0.000 0.750 51 E HN 0.722 nan 8.360 nan 0.000 0.477 52 S N -1.703 114.000 115.700 0.004 0.000 2.593 52 S HA 0.209 4.685 4.470 0.010 0.000 0.217 52 S C 1.497 176.088 174.600 -0.014 0.000 0.966 52 S CA 0.288 58.491 58.200 0.005 0.000 0.914 52 S CB 0.272 63.486 63.200 0.024 0.000 0.776 52 S HN 0.362 nan 8.310 nan 0.000 0.523 53 G N 0.544 109.323 108.800 -0.035 0.000 2.143 53 G HA2 -0.232 3.734 3.960 0.010 0.000 0.248 53 G HA3 -0.232 3.734 3.960 0.010 0.000 0.248 53 G C -0.307 174.536 174.900 -0.095 0.000 0.991 53 G CA 0.245 45.298 45.100 -0.078 0.000 0.689 53 G HN 0.620 nan 8.290 nan 0.000 0.522 54 E N -1.069 119.088 120.200 -0.071 0.000 2.207 54 E HA 0.695 5.051 4.350 0.010 0.000 0.270 54 E C -0.907 175.584 176.600 -0.181 0.000 0.927 54 E CA -1.082 55.230 56.400 -0.145 0.000 0.799 54 E CB 2.190 31.854 29.700 -0.060 0.000 1.172 54 E HN 0.165 nan 8.360 nan 0.000 0.404 55 L N 2.865 123.887 121.223 -0.335 0.000 2.406 55 L HA 0.363 4.709 4.340 0.010 0.000 0.270 55 L C -1.541 175.096 176.870 -0.389 0.000 0.982 55 L CA -0.229 54.460 54.840 -0.252 0.000 0.843 55 L CB 0.713 42.667 42.059 -0.174 0.000 1.225 55 L HN 0.561 nan 8.230 nan 0.000 0.412 56 H N 2.612 121.640 119.070 -0.070 0.000 2.676 56 H HA 0.753 5.314 4.556 0.007 0.000 0.352 56 H C 0.820 176.103 175.328 -0.076 0.000 1.193 56 H CA -0.369 55.638 56.048 -0.069 0.000 1.243 56 H CB 1.555 31.283 29.762 -0.057 0.000 1.751 56 H HN 0.734 nan 8.280 nan 0.000 0.567 57 G N 0.215 109.051 108.800 0.060 0.000 2.198 57 G HA2 -0.282 3.684 3.960 0.010 0.000 0.260 57 G HA3 -0.282 3.684 3.960 0.010 0.000 0.260 57 G C 0.711 175.577 174.900 -0.056 0.000 1.025 57 G CA 0.638 45.734 45.100 -0.006 0.000 0.769 57 G HN 0.524 nan 8.290 nan 0.000 0.507 58 L N -1.249 119.926 121.223 -0.080 0.000 2.109 58 L HA 0.201 4.547 4.340 0.010 0.000 0.207 58 L C 1.784 178.573 176.870 -0.135 0.000 1.086 58 L CA 1.946 56.721 54.840 -0.110 0.000 0.760 58 L CB -0.012 41.988 42.059 -0.098 0.000 0.910 58 L HN 0.482 nan 8.230 nan 0.000 0.437 59 T N -2.310 112.179 114.554 -0.109 0.000 2.681 59 T HA 0.438 4.793 4.350 0.010 0.000 0.296 59 T C -0.906 173.778 174.700 -0.027 0.000 1.157 59 T CA -0.197 61.856 62.100 -0.079 0.000 1.025 59 T CB 1.694 70.608 68.868 0.077 0.000 1.441 59 T HN 0.159 nan 8.240 nan 0.000 0.504 60 T N -0.782 113.802 114.554 0.051 0.000 2.924 60 T HA 0.532 4.887 4.350 0.010 0.000 0.291 60 T C 0.889 175.686 174.700 0.160 0.000 1.045 60 T CA -0.457 61.687 62.100 0.072 0.000 1.015 60 T CB 1.777 70.678 68.868 0.054 0.000 1.103 60 T HN 0.625 nan 8.240 nan 0.000 0.496 61 E N 0.655 120.940 120.200 0.143 0.000 2.085 61 E HA -0.209 4.147 4.350 0.010 0.000 0.194 61 E C 1.861 178.574 176.600 0.188 0.000 0.994 61 E CA 2.016 58.529 56.400 0.188 0.000 0.801 61 E CB -0.205 29.574 29.700 0.131 0.000 0.743 61 E HN 0.853 nan 8.360 nan 0.000 0.453 62 E N -0.183 120.100 120.200 0.140 0.000 2.085 62 E HA -0.232 4.124 4.350 0.010 0.000 0.194 62 E C 1.681 178.376 176.600 0.159 0.000 0.994 62 E CA 1.634 58.106 56.400 0.121 0.000 0.801 62 E CB 0.008 29.759 29.700 0.085 0.000 0.743 62 E HN 0.381 nan 8.360 nan 0.000 0.453 63 E N -0.784 119.541 120.200 0.208 0.000 2.318 63 E HA -0.040 4.315 4.350 0.010 0.000 0.193 63 E C 0.114 176.988 176.600 0.457 0.000 0.998 63 E CA -0.130 56.439 56.400 0.282 0.000 0.859 63 E CB 0.117 29.953 29.700 0.227 0.000 0.812 63 E HN 0.140 nan 8.360 nan 0.000 0.492 64 F N 2.868 122.964 119.950 0.243 0.000 2.666 64 F HA 0.096 4.630 4.527 0.011 0.000 0.362 64 F C 0.288 176.165 175.800 0.129 0.000 1.190 64 F CA -1.267 56.843 58.000 0.184 0.000 1.328 64 F CB -0.445 38.610 39.000 0.091 0.000 1.682 64 F HN -0.294 nan 8.300 nan 0.000 0.623 65 V N -0.038 119.907 119.914 0.051 0.000 3.264 65 V HA 0.285 4.411 4.120 0.010 0.000 0.304 65 V C 0.542 176.552 176.094 -0.140 0.000 1.086 65 V CA -1.143 61.140 62.300 -0.029 0.000 1.090 65 V CB 0.530 32.371 31.823 0.031 0.000 1.112 65 V HN 0.412 nan 8.190 nan 0.000 0.472 66 E N 1.052 121.190 120.200 -0.104 0.000 2.437 66 E HA 0.467 4.823 4.350 0.010 0.000 0.263 66 E C 0.382 176.915 176.600 -0.112 0.000 1.030 66 E CA 1.009 57.346 56.400 -0.104 0.000 0.934 66 E CB 0.522 30.189 29.700 -0.056 0.000 0.943 66 E HN 1.270 nan 8.360 nan 0.000 0.444 67 G N 1.282 110.006 108.800 -0.126 0.000 2.356 67 G HA2 0.124 4.090 3.960 0.010 0.000 0.300 67 G HA3 0.124 4.090 3.960 0.010 0.000 0.300 67 G C -1.250 173.478 174.900 -0.287 0.000 1.331 67 G CA -1.124 43.830 45.100 -0.244 0.000 0.905 67 G HN 0.392 nan 8.290 nan 0.000 0.587 68 I N 0.677 121.029 120.570 -0.364 0.000 2.365 68 I HA 0.484 4.660 4.170 0.010 0.000 0.291 68 I C -0.595 175.277 176.117 -0.407 0.000 1.004 68 I CA -0.522 60.615 61.300 -0.271 0.000 1.311 68 I CB 0.970 38.891 38.000 -0.132 0.000 1.401 68 I HN 0.410 nan 8.210 nan 0.000 0.491 69 Y N 4.873 124.934 120.300 -0.397 0.000 2.524 69 Y HA 0.504 5.060 4.550 0.010 0.000 0.344 69 Y C -0.073 175.692 175.900 -0.226 0.000 1.012 69 Y CA -0.909 56.991 58.100 -0.333 0.000 1.068 69 Y CB 1.822 39.888 38.460 -0.657 0.000 1.249 69 Y HN 0.375 nan 8.280 nan 0.000 0.468 70 K N 1.898 122.312 120.400 0.024 0.000 2.426 70 K HA 0.685 5.010 4.320 0.010 0.000 0.254 70 K C -2.047 174.613 176.600 0.100 0.000 0.936 70 K CA -0.581 55.608 56.287 -0.162 0.000 0.801 70 K CB 1.400 33.333 32.500 -0.946 0.000 1.139 70 K HN 0.542 nan 8.250 nan 0.000 0.424 71 V N 3.989 123.986 119.914 0.139 0.000 2.347 71 V HA 0.251 4.377 4.120 0.010 0.000 0.280 71 V C -0.351 175.781 176.094 0.063 0.000 1.021 71 V CA -0.668 61.714 62.300 0.138 0.000 0.847 71 V CB 1.205 33.120 31.823 0.152 0.000 0.990 71 V HN 0.805 nan 8.190 nan 0.000 0.444 72 E N 5.004 125.252 120.200 0.080 0.000 2.133 72 E HA 0.548 4.904 4.350 0.010 0.000 0.274 72 E C -1.172 175.432 176.600 0.007 0.000 0.930 72 E CA -0.568 55.827 56.400 -0.008 0.000 0.770 72 E CB 1.185 30.869 29.700 -0.027 0.000 1.104 72 E HN 0.650 nan 8.360 nan 0.000 0.403 73 I N 3.883 124.434 120.570 -0.031 0.000 2.330 73 I HA 0.107 4.283 4.170 0.010 0.000 0.289 73 I C -0.172 175.945 176.117 -0.001 0.000 1.001 73 I CA -0.709 60.567 61.300 -0.040 0.000 1.193 73 I CB 1.344 39.276 38.000 -0.113 0.000 1.345 73 I HN 0.474 nan 8.210 nan 0.000 0.461 74 D N 4.879 125.299 120.400 0.035 0.000 2.541 74 D HA -0.014 4.631 4.640 0.010 0.000 0.231 74 D C 1.497 177.830 176.300 0.055 0.000 1.163 74 D CA 0.049 54.095 54.000 0.076 0.000 1.077 74 D CB 0.545 41.398 40.800 0.089 0.000 1.110 74 D HN 0.675 nan 8.370 nan 0.000 0.499 75 T N -0.071 114.519 114.554 0.060 0.000 2.904 75 T HA -0.132 4.223 4.350 0.010 0.000 0.267 75 T C 1.805 176.630 174.700 0.209 0.000 1.059 75 T CA 0.700 62.843 62.100 0.072 0.000 1.137 75 T CB -0.015 68.917 68.868 0.107 0.000 0.879 75 T HN 0.264 nan 8.240 nan 0.000 0.467 76 K N 1.106 121.631 120.400 0.209 0.000 2.026 76 K HA -0.075 4.251 4.320 0.010 0.000 0.208 76 K C 2.567 179.276 176.600 0.183 0.000 1.048 76 K CA 1.546 57.965 56.287 0.221 0.000 0.929 76 K CB -0.333 32.240 32.500 0.121 0.000 0.713 76 K HN 0.331 nan 8.250 nan 0.000 0.439 77 S N 0.001 115.776 115.700 0.125 0.000 2.382 77 S HA -0.168 4.308 4.470 0.010 0.000 0.228 77 S C 1.552 176.195 174.600 0.071 0.000 1.027 77 S CA 1.170 59.424 58.200 0.090 0.000 0.991 77 S CB -0.449 62.796 63.200 0.074 0.000 0.823 77 S HN 0.410 nan 8.310 nan 0.000 0.469 78 Y N 0.962 121.212 120.300 -0.083 0.000 2.097 78 Y HA -0.207 4.345 4.550 0.004 0.000 0.282 78 Y C 1.850 177.638 175.900 -0.186 0.000 1.152 78 Y CA 1.380 59.349 58.100 -0.219 0.000 1.136 78 Y CB -0.624 37.577 38.460 -0.431 0.000 0.975 78 Y HN 0.289 nan 8.280 nan 0.000 0.498 79 W N 0.661 121.971 121.300 0.017 0.000 2.388 79 W HA -0.112 4.555 4.660 0.013 0.000 0.294 79 W C 2.403 178.877 176.519 -0.074 0.000 1.212 79 W CA 1.137 58.448 57.345 -0.056 0.000 1.271 79 W CB -0.186 29.321 29.460 0.079 0.000 1.126 79 W HN -0.077 nan 8.180 nan 0.000 0.535 80 K N 0.269 120.770 120.400 0.169 0.000 2.063 80 K HA -0.160 4.166 4.320 0.010 0.000 0.208 80 K C 2.236 178.851 176.600 0.024 0.000 1.048 80 K CA 1.564 57.905 56.287 0.091 0.000 0.928 80 K CB -0.560 31.985 32.500 0.075 0.000 0.713 80 K HN 0.110 nan 8.250 nan 0.000 0.442 81 A N 0.454 123.250 122.820 -0.039 0.000 2.067 81 A HA -0.091 4.235 4.320 0.010 0.000 0.219 81 A C 1.645 179.174 177.584 -0.092 0.000 1.158 81 A CA 1.176 53.168 52.037 -0.074 0.000 0.661 81 A CB -0.124 18.811 19.000 -0.109 0.000 0.801 81 A HN 0.104 nan 8.150 nan 0.000 0.452 82 L N -1.234 119.924 121.223 -0.109 0.000 2.592 82 L HA 0.285 4.631 4.340 0.010 0.000 0.227 82 L C 1.592 178.481 176.870 0.031 0.000 1.127 82 L CA 0.823 55.627 54.840 -0.059 0.000 0.884 82 L CB -0.581 41.429 42.059 -0.082 0.000 1.065 82 L HN 0.557 nan 8.230 nan 0.000 0.457 83 G N 0.553 109.378 108.800 0.042 0.000 2.221 83 G HA2 -0.287 3.679 3.960 0.010 0.000 0.265 83 G HA3 -0.287 3.679 3.960 0.010 0.000 0.265 83 G C 0.208 175.152 174.900 0.074 0.000 1.041 83 G CA 0.310 45.441 45.100 0.052 0.000 0.807 83 G HN 0.308 nan 8.290 nan 0.000 0.502 84 I N 0.511 121.154 120.570 0.121 0.000 2.436 84 I HA 0.394 4.570 4.170 0.010 0.000 0.289 84 I C 0.610 176.789 176.117 0.103 0.000 1.010 84 I CA -0.766 60.599 61.300 0.108 0.000 1.098 84 I CB 2.086 40.170 38.000 0.140 0.000 1.266 84 I HN 0.107 nan 8.210 nan 0.000 0.434 85 S N 8.009 123.748 115.700 0.066 0.000 2.443 85 S HA 0.331 4.807 4.470 0.010 0.000 0.284 85 S C -2.142 172.498 174.600 0.067 0.000 1.206 85 S CA -0.997 57.253 58.200 0.083 0.000 1.074 85 S CB 0.067 63.327 63.200 0.100 0.000 0.963 85 S HN 0.353 nan 8.310 nan 0.000 0.501 86 P HA 0.313 nan 4.420 nan 0.000 0.285 86 P C 0.237 177.368 177.300 -0.282 0.000 1.280 86 P CA -0.750 62.273 63.100 -0.127 0.000 0.862 86 P CB 0.763 32.508 31.700 0.075 0.000 1.153 87 F N 0.631 120.118 119.950 -0.772 0.000 2.188 87 F HA 0.099 4.631 4.527 0.008 0.000 0.289 87 F C 0.843 176.334 175.800 -0.515 0.000 1.082 87 F CA 0.904 58.340 58.000 -0.940 0.000 1.282 87 F CB -0.583 37.538 39.000 -1.466 0.000 1.060 87 F HN 0.283 nan 8.300 nan 0.000 0.493 88 H N 0.563 119.548 119.070 -0.142 0.000 2.562 88 H HA 0.163 4.724 4.556 0.009 0.000 0.352 88 H C 1.220 176.449 175.328 -0.164 0.000 1.125 88 H CA -0.112 55.849 56.048 -0.146 0.000 1.379 88 H CB 0.721 30.570 29.762 0.145 0.000 1.464 88 H HN 0.067 nan 8.280 nan 0.000 0.563 89 E N 1.317 121.422 120.200 -0.159 0.000 2.046 89 E HA -0.068 4.288 4.350 0.010 0.000 0.190 89 E C -0.043 176.504 176.600 -0.088 0.000 0.982 89 E CA 1.241 57.526 56.400 -0.191 0.000 0.800 89 E CB 0.066 29.547 29.700 -0.364 0.000 0.756 89 E HN 0.795 nan 8.360 nan 0.000 0.449 90 H N -3.142 115.950 119.070 0.037 0.000 2.981 90 H HA 0.672 5.233 4.556 0.009 0.000 0.327 90 H C -1.213 174.041 175.328 -0.122 0.000 1.342 90 H CA -0.688 55.343 56.048 -0.028 0.000 1.123 90 H CB 0.835 30.574 29.762 -0.038 0.000 1.851 90 H HN 0.022 nan 8.280 nan 0.000 0.531 91 A N 0.619 123.364 122.820 -0.125 0.000 2.301 91 A HA 0.526 4.852 4.320 0.010 0.000 0.312 91 A C -0.489 177.053 177.584 -0.071 0.000 1.182 91 A CA -0.652 51.116 52.037 -0.448 0.000 0.826 91 A CB 0.349 18.787 19.000 -0.936 0.000 1.134 91 A HN 0.679 nan 8.150 nan 0.000 0.501 92 E N 0.981 121.206 120.200 0.041 0.000 2.187 92 E HA 0.521 4.876 4.350 0.010 0.000 0.268 92 E C -1.497 175.155 176.600 0.086 0.000 0.896 92 E CA -0.640 55.797 56.400 0.062 0.000 0.766 92 E CB 2.258 32.006 29.700 0.080 0.000 1.142 92 E HN 0.363 nan 8.360 nan 0.000 0.408 93 V N 3.692 123.653 119.914 0.079 0.000 2.409 93 V HA 0.287 4.413 4.120 0.010 0.000 0.290 93 V C -0.546 175.682 176.094 0.225 0.000 1.017 93 V CA -0.769 61.621 62.300 0.150 0.000 0.841 93 V CB 1.540 33.440 31.823 0.128 0.000 1.003 93 V HN 0.394 nan 8.190 nan 0.000 0.426 94 V N 6.742 126.793 119.914 0.228 0.000 2.409 94 V HA 0.735 4.860 4.120 0.010 0.000 0.291 94 V C -0.532 175.766 176.094 0.339 0.000 1.020 94 V CA -0.516 61.913 62.300 0.216 0.000 0.848 94 V CB 1.280 33.183 31.823 0.134 0.000 0.990 94 V HN 0.816 nan 8.190 nan 0.000 0.430 95 F N 1.211 121.236 119.950 0.126 0.000 2.668 95 F HA 0.727 5.259 4.527 0.010 0.000 0.309 95 F C -0.454 175.412 175.800 0.110 0.000 1.117 95 F CA -0.900 57.162 58.000 0.104 0.000 0.951 95 F CB 1.387 40.432 39.000 0.075 0.000 1.323 95 F HN 0.214 nan 8.300 nan 0.000 0.451 96 T N 2.494 117.138 114.554 0.150 0.000 2.743 96 T HA 0.630 4.986 4.350 0.010 0.000 0.293 96 T C 0.104 174.872 174.700 0.113 0.000 0.945 96 T CA -0.089 62.032 62.100 0.035 0.000 1.030 96 T CB 0.811 69.715 68.868 0.059 0.000 0.912 96 T HN 0.901 nan 8.240 nan 0.000 0.483 97 A N 4.980 127.755 122.820 -0.074 0.000 2.396 97 A HA 0.540 4.866 4.320 0.010 0.000 0.279 97 A C 0.538 178.123 177.584 0.001 0.000 1.165 97 A CA -0.354 51.590 52.037 -0.156 0.000 0.824 97 A CB -0.464 18.127 19.000 -0.681 0.000 1.100 97 A HN 0.879 nan 8.150 nan 0.000 0.516 98 N N 0.662 119.493 118.700 0.218 0.000 4.312 98 N HA -0.145 4.601 4.740 0.010 0.000 0.332 98 N C 0.041 175.632 175.510 0.135 0.000 2.112 98 N CA 0.993 54.155 53.050 0.188 0.000 2.940 98 N CB -0.110 38.431 38.487 0.091 0.000 0.336 98 N HN 0.845 nan 8.380 nan 0.000 0.750 99 D N 0.006 120.478 120.400 0.119 0.000 2.146 99 D HA 0.197 4.843 4.640 0.010 0.000 0.209 99 D C 1.178 177.510 176.300 0.054 0.000 0.973 99 D CA 2.135 56.180 54.000 0.075 0.000 0.860 99 D CB 0.333 41.173 40.800 0.066 0.000 1.015 99 D HN 0.450 nan 8.370 nan 0.000 0.465 100 S N -2.491 113.241 115.700 0.053 0.000 6.297 100 S HA 0.242 4.718 4.470 0.010 0.000 0.089 100 S C -0.319 174.310 174.600 0.047 0.000 1.226 100 S CA 0.791 59.025 58.200 0.057 0.000 1.326 100 S CB -0.516 62.734 63.200 0.085 0.000 1.661 100 S HN 0.914 nan 8.310 nan 0.000 0.504 101 G N 2.198 111.033 108.800 0.057 0.000 3.373 101 G HA2 0.120 4.086 3.960 0.010 0.000 0.685 101 G HA3 0.120 4.086 3.960 0.010 0.000 0.685 101 G C -3.073 171.869 174.900 0.070 0.000 1.166 101 G CA -0.373 44.759 45.100 0.053 0.000 1.063 101 G HN 0.515 nan 8.290 nan 0.000 0.481 102 P HA 0.104 nan 4.420 nan 0.000 0.266 102 P C 0.687 178.046 177.300 0.099 0.000 1.162 102 P CA 0.750 63.936 63.100 0.143 0.000 0.758 102 P CB 0.293 32.078 31.700 0.142 0.000 0.774 103 R N 1.856 122.413 120.500 0.095 0.000 3.317 103 R HA 0.611 4.957 4.340 0.010 0.000 0.259 103 R C -0.811 175.468 176.300 -0.035 0.000 1.143 103 R CA -1.110 54.980 56.100 -0.017 0.000 0.969 103 R CB 0.719 30.953 30.300 -0.110 0.000 1.465 103 R HN 0.048 nan 8.270 nan 0.000 0.430 104 R N 0.747 121.159 120.500 -0.147 0.000 2.294 104 R HA 0.364 4.710 4.340 0.010 0.000 0.319 104 R C -1.221 174.934 176.300 -0.242 0.000 0.984 104 R CA -0.507 55.538 56.100 -0.092 0.000 0.861 104 R CB 0.540 30.811 30.300 -0.048 0.000 1.104 104 R HN 0.502 nan 8.270 nan 0.000 0.451 105 Y N 0.489 120.779 120.300 -0.017 0.000 2.328 105 Y HA 0.277 4.832 4.550 0.009 0.000 0.337 105 Y C 0.392 176.218 175.900 -0.122 0.000 0.966 105 Y CA -0.416 57.639 58.100 -0.075 0.000 1.136 105 Y CB 2.063 40.477 38.460 -0.078 0.000 1.170 105 Y HN 0.332 nan 8.280 nan 0.000 0.470 106 T N 5.497 120.047 114.554 -0.007 0.000 2.772 106 T HA 0.440 4.795 4.350 0.010 0.000 0.288 106 T C -0.320 174.337 174.700 -0.071 0.000 0.994 106 T CA -0.533 61.537 62.100 -0.049 0.000 0.951 106 T CB 0.249 69.087 68.868 -0.051 0.000 0.933 106 T HN 0.279 nan 8.240 nan 0.000 0.447 107 I N 3.501 124.012 120.570 -0.097 0.000 2.304 107 I HA 0.537 4.713 4.170 0.010 0.000 0.291 107 I C 0.508 176.576 176.117 -0.082 0.000 1.018 107 I CA -0.832 60.404 61.300 -0.106 0.000 1.260 107 I CB 0.477 38.401 38.000 -0.127 0.000 1.390 107 I HN 0.622 nan 8.210 nan 0.000 0.475 108 A N 5.698 128.483 122.820 -0.058 0.000 2.337 108 A HA 0.903 5.229 4.320 0.010 0.000 0.329 108 A C -0.326 177.243 177.584 -0.026 0.000 1.146 108 A CA -0.552 51.456 52.037 -0.048 0.000 0.800 108 A CB 1.422 20.401 19.000 -0.035 0.000 1.220 108 A HN 0.794 nan 8.150 nan 0.000 0.472 109 A N 2.223 125.021 122.820 -0.037 0.000 2.335 109 A HA 0.652 4.978 4.320 0.010 0.000 0.304 109 A C -0.898 176.688 177.584 0.003 0.000 1.118 109 A CA -0.400 51.630 52.037 -0.012 0.000 0.757 109 A CB 0.528 19.482 19.000 -0.077 0.000 1.188 109 A HN 0.795 nan 8.150 nan 0.000 0.460 110 L N 3.839 125.105 121.223 0.072 0.000 2.277 110 L HA 0.421 4.766 4.340 0.010 0.000 0.284 110 L C -0.741 176.234 176.870 0.175 0.000 1.028 110 L CA -0.241 54.654 54.840 0.092 0.000 0.835 110 L CB 0.742 42.854 42.059 0.087 0.000 1.215 110 L HN 0.548 nan 8.230 nan 0.000 0.425 111 L N 2.735 124.071 121.223 0.189 0.000 2.275 111 L HA 0.531 4.877 4.340 0.010 0.000 0.288 111 L C 0.101 177.326 176.870 0.591 0.000 1.046 111 L CA -0.064 55.004 54.840 0.379 0.000 0.805 111 L CB 1.531 43.755 42.059 0.275 0.000 1.193 111 L HN 0.592 nan 8.230 nan 0.000 0.426 112 S N 2.670 118.688 115.700 0.530 0.000 2.599 112 S HA 0.444 4.920 4.470 0.010 0.000 0.294 112 S C -1.965 172.625 174.600 -0.017 0.000 1.094 112 S CA -1.056 57.315 58.200 0.285 0.000 0.931 112 S CB 2.385 65.682 63.200 0.161 0.000 1.093 112 S HN 0.355 nan 8.310 nan 0.000 0.488 113 P HA -0.060 nan 4.420 nan 0.000 0.216 113 P C 0.099 177.333 177.300 -0.111 0.000 1.150 113 P CA 1.367 64.029 63.100 -0.729 0.000 0.837 113 P CB 0.070 31.442 31.700 -0.546 0.000 0.786 114 Y N -1.244 119.008 120.300 -0.079 0.000 2.660 114 Y HA 0.318 4.873 4.550 0.008 0.000 0.254 114 Y C 0.635 176.590 175.900 0.090 0.000 1.176 114 Y CA -0.152 57.943 58.100 -0.008 0.000 1.195 114 Y CB 0.331 38.714 38.460 -0.128 0.000 1.190 114 Y HN -0.085 nan 8.280 nan 0.000 0.535 115 S N -0.555 115.329 115.700 0.307 0.000 2.552 115 S HA 0.688 5.164 4.470 0.010 0.000 0.272 115 S C -1.488 173.284 174.600 0.285 0.000 1.150 115 S CA -0.725 57.621 58.200 0.243 0.000 0.849 115 S CB 1.490 64.753 63.200 0.104 0.000 1.113 115 S HN 0.208 nan 8.310 nan 0.000 0.458 116 Y N -1.165 119.178 120.300 0.071 0.000 2.571 116 Y HA 0.858 5.414 4.550 0.010 0.000 0.341 116 Y C -1.017 174.893 175.900 0.017 0.000 1.076 116 Y CA -0.963 57.161 58.100 0.040 0.000 1.029 116 Y CB 1.185 39.642 38.460 -0.005 0.000 1.308 116 Y HN 0.674 nan 8.280 nan 0.000 0.461 117 S N 1.409 117.221 115.700 0.187 0.000 2.501 117 S HA 0.703 5.179 4.470 0.010 0.000 0.301 117 S C -0.896 173.812 174.600 0.181 0.000 1.096 117 S CA -0.725 57.539 58.200 0.106 0.000 1.063 117 S CB 1.773 65.013 63.200 0.065 0.000 1.042 117 S HN 0.791 nan 8.310 nan 0.000 0.494 118 T N 2.031 116.670 114.554 0.142 0.000 2.886 118 T HA 0.736 5.092 4.350 0.010 0.000 0.292 118 T C -0.752 173.981 174.700 0.055 0.000 1.012 118 T CA -0.474 61.694 62.100 0.114 0.000 0.982 118 T CB 1.101 70.062 68.868 0.155 0.000 1.018 118 T HN 0.758 nan 8.240 nan 0.000 0.451 119 T N 0.874 115.442 114.554 0.024 0.000 2.906 119 T HA 0.862 5.218 4.350 0.010 0.000 0.295 119 T C -0.813 173.873 174.700 -0.024 0.000 1.075 119 T CA -0.950 61.153 62.100 0.004 0.000 1.005 119 T CB 1.768 70.636 68.868 0.001 0.000 1.136 119 T HN 0.834 nan 8.240 nan 0.000 0.498 120 A N 1.542 124.345 122.820 -0.028 0.000 2.343 120 A HA 0.718 5.044 4.320 0.010 0.000 0.308 120 A C -0.787 176.775 177.584 -0.037 0.000 1.092 120 A CA -0.777 51.230 52.037 -0.050 0.000 0.751 120 A CB 1.446 20.407 19.000 -0.065 0.000 1.203 120 A HN 0.867 nan 8.150 nan 0.000 0.452 121 V N 3.469 123.354 119.914 -0.047 0.000 2.357 121 V HA 0.387 4.513 4.120 0.010 0.000 0.284 121 V C -0.400 175.638 176.094 -0.093 0.000 1.018 121 V CA -0.418 61.849 62.300 -0.055 0.000 0.841 121 V CB 1.399 33.195 31.823 -0.046 0.000 0.991 121 V HN 0.632 nan 8.190 nan 0.000 0.437 122 V N 4.648 124.489 119.914 -0.122 0.000 2.357 122 V HA 0.568 4.694 4.120 0.010 0.000 0.284 122 V C 0.218 176.206 176.094 -0.176 0.000 1.018 122 V CA -0.099 62.058 62.300 -0.238 0.000 0.841 122 V CB 1.584 33.244 31.823 -0.272 0.000 0.991 122 V HN 0.916 nan 8.190 nan 0.000 0.437 123 T N 4.047 118.495 114.554 -0.178 0.000 2.906 123 T HA 0.452 4.808 4.350 0.010 0.000 0.295 123 T C -0.191 174.450 174.700 -0.099 0.000 1.061 123 T CA -0.645 61.390 62.100 -0.107 0.000 1.000 123 T CB 1.732 70.556 68.868 -0.073 0.000 1.103 123 T HN 0.577 nan 8.240 nan 0.000 0.486 124 N N 0.000 118.662 118.700 -0.063 0.000 1.763 124 N HA 0.000 4.746 4.740 0.010 0.000 0.220 124 N CA 0.000 53.024 53.050 -0.043 0.000 0.885 124 N CB 0.000 38.469 38.487 -0.029 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667