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 3djr_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGHT 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 0.000 174.939 174.990 -0.084 0.000 1.270 10 C CA 0.000 58.987 59.018 -0.051 0.000 1.963 10 C CB 0.000 27.710 27.740 -0.050 0.000 2.134 11 P HA 0.124 nan 4.420 nan 0.000 0.245 11 P C -0.008 177.165 177.300 -0.211 0.000 1.206 11 P CA 0.434 63.484 63.100 -0.083 0.000 0.781 11 P CB 0.680 32.395 31.700 0.025 0.000 0.994 12 L N 0.078 121.092 121.223 -0.348 0.000 2.406 12 L HA 0.534 4.875 4.340 0.001 0.000 0.270 12 L C -1.015 175.736 176.870 -0.197 0.000 0.982 12 L CA -0.749 53.899 54.840 -0.319 0.000 0.843 12 L CB 1.456 43.176 42.059 -0.564 0.000 1.225 12 L HN -0.260 nan 8.230 nan 0.000 0.412 13 M N 4.467 123.974 119.600 -0.155 0.000 2.465 13 M HA 0.682 5.163 4.480 0.001 0.000 0.316 13 M C -1.234 174.988 176.300 -0.131 0.000 1.121 13 M CA -0.711 54.471 55.300 -0.198 0.000 0.934 13 M CB 2.402 34.851 32.600 -0.252 0.000 1.692 13 M HN 0.302 nan 8.290 nan 0.000 0.444 14 V N 2.692 122.535 119.914 -0.120 0.000 2.540 14 V HA 0.547 4.668 4.120 0.001 0.000 0.302 14 V C -0.729 175.316 176.094 -0.082 0.000 1.035 14 V CA -0.805 61.446 62.300 -0.080 0.000 0.873 14 V CB 2.087 33.876 31.823 -0.056 0.000 0.992 14 V HN 0.731 nan 8.190 nan 0.000 0.428 15 K N 3.382 123.738 120.400 -0.073 0.000 2.397 15 K HA 0.814 5.135 4.320 0.001 0.000 0.253 15 K C -1.846 174.712 176.600 -0.070 0.000 0.932 15 K CA -0.477 55.771 56.287 -0.065 0.000 0.795 15 K CB 2.184 34.650 32.500 -0.055 0.000 1.159 15 K HN 0.485 nan 8.250 nan 0.000 0.424 16 V N 5.553 125.413 119.914 -0.090 0.000 2.531 16 V HA 0.469 4.590 4.120 0.001 0.000 0.301 16 V C -0.587 175.430 176.094 -0.129 0.000 1.034 16 V CA -0.901 61.324 62.300 -0.125 0.000 0.865 16 V CB 1.517 33.219 31.823 -0.202 0.000 0.995 16 V HN 0.688 nan 8.190 nan 0.000 0.424 17 L N 3.114 124.282 121.223 -0.093 0.000 2.342 17 L HA 0.637 4.978 4.340 0.001 0.000 0.271 17 L C -0.645 176.198 176.870 -0.045 0.000 1.008 17 L CA -0.585 54.222 54.840 -0.056 0.000 0.818 17 L CB 2.180 44.237 42.059 -0.003 0.000 1.296 17 L HN 0.568 nan 8.230 nan 0.000 0.427 18 D N 1.493 121.889 120.400 -0.007 0.000 2.373 18 D HA 0.331 4.972 4.640 0.001 0.000 0.227 18 D C 0.450 176.865 176.300 0.191 0.000 1.091 18 D CA -0.304 53.759 54.000 0.106 0.000 0.840 18 D CB 2.164 43.039 40.800 0.124 0.000 1.060 18 D HN 0.611 nan 8.370 nan 0.000 0.502 19 A N 3.339 126.317 122.820 0.263 0.000 2.167 19 A HA 0.034 4.355 4.320 0.001 0.000 0.214 19 A C 1.865 179.572 177.584 0.205 0.000 1.151 19 A CA 0.393 52.552 52.037 0.203 0.000 0.735 19 A CB 0.184 19.300 19.000 0.193 0.000 0.802 19 A HN 0.485 nan 8.150 nan 0.000 0.467 20 V N -0.802 119.291 119.914 0.297 0.000 2.500 20 V HA -0.042 4.079 4.120 0.001 0.000 0.243 20 V C 2.336 178.545 176.094 0.192 0.000 1.039 20 V CA 1.703 64.151 62.300 0.247 0.000 1.053 20 V CB -0.424 31.607 31.823 0.347 0.000 0.695 20 V HN 0.503 nan 8.190 nan 0.000 0.463 21 R N -0.085 120.537 120.500 0.203 0.000 2.308 21 R HA 0.321 4.662 4.340 0.001 0.000 0.202 21 R C 1.308 177.670 176.300 0.104 0.000 0.898 21 R CA 0.636 56.821 56.100 0.141 0.000 1.046 21 R CB 0.442 30.826 30.300 0.140 0.000 1.026 21 R HN 0.495 nan 8.270 nan 0.000 0.512 22 G N 1.644 110.508 108.800 0.106 0.000 2.333 22 G HA2 -0.286 3.675 3.960 0.001 0.000 0.296 22 G HA3 -0.286 3.675 3.960 0.001 0.000 0.296 22 G C -0.212 174.724 174.900 0.060 0.000 1.059 22 G CA 0.569 45.715 45.100 0.076 0.000 1.050 22 G HN 0.425 nan 8.290 nan 0.000 0.508 23 S N -1.511 114.228 115.700 0.064 0.000 2.618 23 S HA 0.886 5.357 4.470 0.001 0.000 0.277 23 S C -3.043 171.572 174.600 0.024 0.000 1.138 23 S CA -1.570 56.657 58.200 0.046 0.000 0.844 23 S CB 2.985 66.219 63.200 0.056 0.000 1.127 23 S HN 0.097 nan 8.310 nan 0.000 0.474 24 P HA 0.347 nan 4.420 nan 0.000 0.269 24 P C -0.976 176.296 177.300 -0.047 0.000 1.209 24 P CA -0.136 62.950 63.100 -0.023 0.000 0.776 24 P CB 0.242 31.932 31.700 -0.016 0.000 0.876 25 A N 3.951 126.682 122.820 -0.150 0.000 2.343 25 A HA 0.407 4.728 4.320 0.001 0.000 0.305 25 A C 0.058 177.519 177.584 -0.205 0.000 1.308 25 A CA -0.436 51.404 52.037 -0.328 0.000 0.949 25 A CB -0.824 17.712 19.000 -0.774 0.000 1.148 25 A HN 0.453 nan 8.150 nan 0.000 0.545 26 I N 1.794 122.353 120.570 -0.017 0.000 2.428 26 I HA 0.225 4.396 4.170 0.001 0.000 0.296 26 I C 0.657 176.805 176.117 0.051 0.000 0.985 26 I CA -0.340 60.970 61.300 0.017 0.000 1.260 26 I CB 0.978 39.005 38.000 0.045 0.000 1.389 26 I HN 0.870 nan 8.210 nan 0.000 0.484 27 N N 2.122 120.830 118.700 0.014 0.000 2.747 27 N HA -0.142 4.598 4.740 0.001 0.000 0.249 27 N C -0.874 174.655 175.510 0.032 0.000 1.107 27 N CA 0.173 53.238 53.050 0.025 0.000 0.707 27 N CB -0.585 37.928 38.487 0.043 0.000 1.054 27 N HN 0.259 nan 8.380 nan 0.000 0.555 28 V N 0.724 120.621 119.914 -0.029 0.000 2.461 28 V HA 0.605 4.726 4.120 0.001 0.000 0.275 28 V C 0.864 176.925 176.094 -0.054 0.000 1.047 28 V CA -0.301 61.962 62.300 -0.062 0.000 0.955 28 V CB 1.339 33.029 31.823 -0.222 0.000 0.988 28 V HN 0.325 nan 8.190 nan 0.000 0.471 29 A N 5.639 128.445 122.820 -0.023 0.000 2.450 29 A HA 0.594 4.915 4.320 0.001 0.000 0.255 29 A C -0.359 177.187 177.584 -0.062 0.000 1.096 29 A CA -0.154 51.856 52.037 -0.044 0.000 0.778 29 A CB 0.299 19.320 19.000 0.035 0.000 1.031 29 A HN 0.712 nan 8.150 nan 0.000 0.494 30 V N 4.702 124.517 119.914 -0.164 0.000 2.531 30 V HA 0.374 4.495 4.120 0.001 0.000 0.301 30 V C -0.471 175.425 176.094 -0.330 0.000 1.034 30 V CA -0.602 61.611 62.300 -0.145 0.000 0.865 30 V CB 1.537 33.295 31.823 -0.109 0.000 0.995 30 V HN 0.941 nan 8.190 nan 0.000 0.424 31 H N 2.896 121.877 119.070 -0.148 0.000 2.489 31 H HA 0.607 5.164 4.556 0.001 0.000 0.343 31 H C -1.076 174.025 175.328 -0.378 0.000 1.086 31 H CA -0.491 55.367 56.048 -0.316 0.000 1.198 31 H CB 2.516 32.081 29.762 -0.329 0.000 1.490 31 H HN 0.417 nan 8.280 nan 0.000 0.504 32 V N 5.001 124.707 119.914 -0.346 0.000 2.459 32 V HA 0.307 4.428 4.120 0.001 0.000 0.295 32 V C -0.440 175.436 176.094 -0.363 0.000 1.029 32 V CA -0.589 61.620 62.300 -0.152 0.000 0.874 32 V CB 0.794 32.723 31.823 0.177 0.000 0.985 32 V HN 0.477 nan 8.190 nan 0.000 0.438 33 F N 2.907 122.921 119.950 0.107 0.000 2.538 33 F HA 0.713 5.241 4.527 0.001 0.000 0.325 33 F C 0.260 176.154 175.800 0.157 0.000 1.066 33 F CA -0.815 57.272 58.000 0.145 0.000 0.946 33 F CB 1.829 40.813 39.000 -0.026 0.000 1.199 33 F HN 0.296 nan 8.300 nan 0.000 0.473 34 R N 1.915 122.619 120.500 0.340 0.000 2.534 34 R HA 0.343 4.684 4.340 0.001 0.000 0.301 34 R C -0.850 175.467 176.300 0.029 0.000 0.961 34 R CA -0.930 55.093 56.100 -0.129 0.000 0.871 34 R CB 1.470 31.498 30.300 -0.453 0.000 1.170 34 R HN 0.715 nan 8.270 nan 0.000 0.446 35 K N 2.764 122.986 120.400 -0.297 0.000 2.416 35 K HA 0.187 4.508 4.320 0.001 0.000 0.283 35 K C -0.639 175.735 176.600 -0.377 0.000 1.037 35 K CA 0.030 55.911 56.287 -0.676 0.000 0.995 35 K CB 0.865 32.800 32.500 -0.941 0.000 0.938 35 K HN 0.642 nan 8.250 nan 0.000 0.475 36 A N 3.541 126.183 122.820 -0.296 0.000 2.242 36 A HA 0.533 4.854 4.320 0.001 0.000 0.304 36 A C 1.158 178.629 177.584 -0.189 0.000 1.100 36 A CA 0.175 52.103 52.037 -0.181 0.000 0.860 36 A CB 0.638 19.578 19.000 -0.099 0.000 1.168 36 A HN 0.932 nan 8.150 nan 0.000 0.503 37 A N 0.493 123.235 122.820 -0.129 0.000 1.896 37 A HA -0.232 4.089 4.320 0.001 0.000 0.220 37 A C 1.293 178.808 177.584 -0.115 0.000 1.206 37 A CA 2.394 54.366 52.037 -0.110 0.000 0.647 37 A CB -1.003 17.953 19.000 -0.073 0.000 0.828 37 A HN 0.927 nan 8.150 nan 0.000 0.455 38 D N -1.360 118.976 120.400 -0.107 0.000 2.346 38 D HA 0.114 4.754 4.640 0.001 0.000 0.248 38 D C -0.299 175.917 176.300 -0.139 0.000 1.173 38 D CA 0.618 54.557 54.000 -0.101 0.000 0.878 38 D CB -0.613 40.142 40.800 -0.075 0.000 0.919 38 D HN 0.378 nan 8.370 nan 0.000 0.513 39 D N -0.558 119.725 120.400 -0.196 0.000 2.983 39 D HA -0.163 4.478 4.640 0.001 0.000 0.225 39 D C -0.167 175.935 176.300 -0.330 0.000 1.174 39 D CA 1.520 55.358 54.000 -0.271 0.000 0.831 39 D CB -1.580 39.101 40.800 -0.198 0.000 1.104 39 D HN 0.620 nan 8.370 nan 0.000 0.421 40 T N -4.146 110.232 114.554 -0.294 0.000 2.949 40 T HA 0.613 4.964 4.350 0.001 0.000 0.287 40 T C 0.022 174.512 174.700 -0.349 0.000 1.034 40 T CA -0.875 61.061 62.100 -0.274 0.000 1.018 40 T CB 1.223 70.028 68.868 -0.104 0.000 1.135 40 T HN 0.152 nan 8.240 nan 0.000 0.532 41 W N 1.051 122.297 121.300 -0.090 0.000 2.322 41 W HA 0.492 5.153 4.660 0.001 0.000 0.307 41 W C 0.519 177.061 176.519 0.039 0.000 1.220 41 W CA -0.474 56.830 57.345 -0.068 0.000 1.210 41 W CB 0.755 30.077 29.460 -0.230 0.000 1.223 41 W HN 0.869 nan 8.180 nan 0.000 0.511 42 E N 5.278 125.704 120.200 0.377 0.000 2.179 42 E HA 0.420 4.770 4.350 0.001 0.000 0.275 42 E C -2.447 174.421 176.600 0.447 0.000 0.945 42 E CA -2.576 54.015 56.400 0.318 0.000 0.792 42 E CB 1.377 31.181 29.700 0.173 0.000 1.125 42 E HN 0.005 nan 8.360 nan 0.000 0.397 43 P HA 0.016 nan 4.420 nan 0.000 0.263 43 P C -1.109 176.283 177.300 0.152 0.000 1.195 43 P CA 0.323 63.537 63.100 0.189 0.000 0.762 43 P CB 0.253 32.030 31.700 0.128 0.000 0.799 44 F N 3.630 123.535 119.950 -0.076 0.000 2.577 44 F HA 0.593 5.121 4.527 0.001 0.000 0.276 44 F C 0.074 175.860 175.800 -0.024 0.000 1.032 44 F CA 0.447 58.460 58.000 0.023 0.000 1.297 44 F CB 0.523 39.610 39.000 0.145 0.000 1.061 44 F HN 0.377 nan 8.300 nan 0.000 0.680 45 A N -0.175 122.570 122.820 -0.126 0.000 2.597 45 A HA 0.650 4.971 4.320 0.001 0.000 0.292 45 A C -1.114 176.273 177.584 -0.329 0.000 1.057 45 A CA 0.049 51.924 52.037 -0.270 0.000 0.674 45 A CB 0.537 19.419 19.000 -0.197 0.000 1.278 45 A HN 0.616 nan 8.150 nan 0.000 0.416 46 S N -0.677 114.701 115.700 -0.536 0.000 2.587 46 S HA 0.969 5.440 4.470 0.001 0.000 0.269 46 S C -0.246 173.918 174.600 -0.726 0.000 1.154 46 S CA 0.111 57.952 58.200 -0.598 0.000 0.824 46 S CB 1.068 63.854 63.200 -0.690 0.000 1.118 46 S HN 2.745 nan 8.310 nan 0.000 0.462 47 G N 0.413 108.930 108.800 -0.470 0.000 2.340 47 G HA2 0.559 4.520 3.960 0.001 0.000 0.299 47 G HA3 0.559 4.520 3.960 0.001 0.000 0.299 47 G C -2.342 172.476 174.900 -0.138 0.000 1.291 47 G CA -0.886 44.087 45.100 -0.211 0.000 0.841 47 G HN 0.747 nan 8.290 nan 0.000 0.500 48 K N 0.233 120.610 120.400 -0.037 0.000 2.375 48 K HA 0.645 4.965 4.320 0.001 0.000 0.249 48 K C 0.133 176.724 176.600 -0.015 0.000 0.942 48 K CA -0.603 55.661 56.287 -0.038 0.000 0.806 48 K CB 2.020 34.506 32.500 -0.024 0.000 1.227 48 K HN 0.799 nan 8.250 nan 0.000 0.430 49 T N -0.769 113.765 114.554 -0.034 0.000 2.926 49 T HA 0.121 4.471 4.350 0.001 0.000 0.307 49 T C 0.763 175.454 174.700 -0.014 0.000 1.059 49 T CA -0.720 61.363 62.100 -0.029 0.000 1.122 49 T CB 0.969 69.796 68.868 -0.069 0.000 0.972 49 T HN 0.568 nan 8.240 nan 0.000 0.545 50 S N 1.602 117.301 115.700 -0.002 0.000 2.632 50 S HA 0.215 4.686 4.470 0.001 0.000 0.267 50 S C 1.059 175.655 174.600 -0.008 0.000 1.193 50 S CA -0.725 57.472 58.200 -0.005 0.000 1.003 50 S CB 0.175 63.372 63.200 -0.005 0.000 1.073 50 S HN 0.790 nan 8.310 nan 0.000 0.553 51 E N 0.449 120.645 120.200 -0.008 0.000 2.338 51 E HA -0.062 4.289 4.350 0.001 0.000 0.197 51 E C 1.514 178.112 176.600 -0.004 0.000 1.007 51 E CA 1.010 57.407 56.400 -0.004 0.000 0.849 51 E CB -0.134 29.563 29.700 -0.005 0.000 0.774 51 E HN 0.727 nan 8.360 nan 0.000 0.506 52 S N -1.192 114.506 115.700 -0.004 0.000 2.577 52 S HA 0.240 4.711 4.470 0.001 0.000 0.219 52 S C 1.422 176.019 174.600 -0.006 0.000 0.962 52 S CA 0.156 58.356 58.200 -0.000 0.000 0.921 52 S CB 0.673 63.878 63.200 0.008 0.000 0.789 52 S HN 0.288 nan 8.310 nan 0.000 0.497 53 G N 0.767 109.556 108.800 -0.018 0.000 2.148 53 G HA2 -0.229 3.732 3.960 0.001 0.000 0.254 53 G HA3 -0.229 3.732 3.960 0.001 0.000 0.254 53 G C -0.342 174.535 174.900 -0.038 0.000 0.981 53 G CA 0.194 45.267 45.100 -0.046 0.000 0.670 53 G HN 0.628 nan 8.290 nan 0.000 0.528 54 E N -0.761 119.440 120.200 0.001 0.000 2.191 54 E HA 0.643 4.994 4.350 0.001 0.000 0.274 54 E C -0.609 176.022 176.600 0.052 0.000 0.948 54 E CA -0.993 55.422 56.400 0.025 0.000 0.802 54 E CB 2.343 32.105 29.700 0.103 0.000 1.137 54 E HN 0.216 nan 8.360 nan 0.000 0.397 55 L N 3.235 124.463 121.223 0.008 0.000 2.313 55 L HA 0.324 4.665 4.340 0.001 0.000 0.283 55 L C -0.332 176.537 176.870 -0.002 0.000 1.013 55 L CA -0.127 54.733 54.840 0.032 0.000 0.816 55 L CB 0.712 42.772 42.059 0.003 0.000 1.236 55 L HN 0.607 nan 8.230 nan 0.000 0.419 56 H N 2.523 121.557 119.070 -0.061 0.000 3.542 56 H HA 0.411 4.967 4.556 0.001 0.000 0.159 56 H C -0.206 175.051 175.328 -0.117 0.000 1.583 56 H CA -0.113 55.881 56.048 -0.091 0.000 1.628 56 H CB 0.765 30.461 29.762 -0.109 0.000 0.792 56 H HN 0.712 nan 8.280 nan 0.000 0.810 57 G N 0.066 108.874 108.800 0.012 0.000 2.396 57 G HA2 0.121 4.082 3.960 0.001 0.000 0.292 57 G HA3 0.121 4.082 3.960 0.001 0.000 0.292 57 G C -0.383 174.374 174.900 -0.239 0.000 1.106 57 G CA 0.106 45.155 45.100 -0.085 0.000 1.055 57 G HN 0.582 nan 8.290 nan 0.000 0.424 58 H N 0.775 119.802 119.070 -0.072 0.000 2.827 58 H HA 0.184 4.740 4.556 0.001 0.000 0.269 58 H C 1.347 176.581 175.328 -0.157 0.000 1.031 58 H CA 0.651 56.631 56.048 -0.113 0.000 1.202 58 H CB 1.252 30.930 29.762 -0.140 0.000 1.511 58 H HN 0.586 nan 8.280 nan 0.000 0.517 59 T N -0.267 114.270 114.554 -0.029 0.000 2.856 59 T HA 0.462 4.813 4.350 0.001 0.000 0.283 59 T C 0.372 175.078 174.700 0.011 0.000 1.008 59 T CA -0.664 61.414 62.100 -0.036 0.000 0.997 59 T CB 2.102 71.013 68.868 0.071 0.000 0.992 59 T HN 0.167 nan 8.240 nan 0.000 0.454 60 T N 0.372 114.966 114.554 0.067 0.000 2.936 60 T HA 0.427 4.778 4.350 0.001 0.000 0.282 60 T C 1.038 175.839 174.700 0.167 0.000 1.003 60 T CA -0.692 61.459 62.100 0.085 0.000 1.005 60 T CB 1.541 70.451 68.868 0.070 0.000 1.097 60 T HN 0.778 nan 8.240 nan 0.000 0.532 61 E N -0.062 120.224 120.200 0.143 0.000 2.150 61 E HA -0.142 4.208 4.350 0.001 0.000 0.193 61 E C 1.926 178.653 176.600 0.213 0.000 0.985 61 E CA 1.117 57.634 56.400 0.196 0.000 0.814 61 E CB -0.010 29.771 29.700 0.135 0.000 0.752 61 E HN 0.836 nan 8.360 nan 0.000 0.466 62 E N 0.380 120.677 120.200 0.162 0.000 2.107 62 E HA -0.212 4.139 4.350 0.001 0.000 0.191 62 E C 1.873 178.588 176.600 0.193 0.000 0.982 62 E CA 1.264 57.751 56.400 0.145 0.000 0.809 62 E CB 0.015 29.776 29.700 0.101 0.000 0.756 62 E HN 0.338 nan 8.360 nan 0.000 0.459 63 E N -0.665 119.681 120.200 0.243 0.000 2.285 63 E HA -0.134 4.217 4.350 0.001 0.000 0.194 63 E C 0.070 177.005 176.600 0.558 0.000 0.997 63 E CA 0.040 56.634 56.400 0.323 0.000 0.845 63 E CB 0.010 29.849 29.700 0.232 0.000 0.782 63 E HN 0.180 nan 8.360 nan 0.000 0.491 64 F N 3.415 123.564 119.950 0.333 0.000 2.640 64 F HA 0.174 4.701 4.527 0.001 0.000 0.354 64 F C 0.007 175.896 175.800 0.149 0.000 1.213 64 F CA -1.179 56.980 58.000 0.264 0.000 1.314 64 F CB -0.240 38.868 39.000 0.179 0.000 1.679 64 F HN -0.159 nan 8.300 nan 0.000 0.622 65 V N 1.415 121.369 119.914 0.067 0.000 3.336 65 V HA 0.383 4.504 4.120 0.001 0.000 0.304 65 V C 0.254 176.270 176.094 -0.129 0.000 1.073 65 V CA -0.947 61.341 62.300 -0.019 0.000 1.074 65 V CB 0.729 32.583 31.823 0.053 0.000 1.161 65 V HN 0.577 nan 8.190 nan 0.000 0.460 66 E N 1.063 121.208 120.200 -0.091 0.000 2.408 66 E HA 0.587 4.937 4.350 0.001 0.000 0.259 66 E C 0.233 176.795 176.600 -0.063 0.000 1.110 66 E CA -0.035 56.314 56.400 -0.085 0.000 0.929 66 E CB 0.612 30.282 29.700 -0.050 0.000 0.971 66 E HN 1.509 nan 8.360 nan 0.000 0.438 67 G N 0.571 109.336 108.800 -0.059 0.000 2.343 67 G HA2 0.241 4.202 3.960 0.001 0.000 0.289 67 G HA3 0.241 4.202 3.960 0.001 0.000 0.289 67 G C -1.402 173.390 174.900 -0.181 0.000 1.295 67 G CA -0.997 43.992 45.100 -0.186 0.000 0.869 67 G HN 0.503 nan 8.290 nan 0.000 0.522 68 I N 0.901 121.292 120.570 -0.299 0.000 2.321 68 I HA 0.476 4.647 4.170 0.001 0.000 0.291 68 I C -0.826 175.130 176.117 -0.270 0.000 0.998 68 I CA -0.600 60.581 61.300 -0.198 0.000 1.227 68 I CB 1.170 39.091 38.000 -0.131 0.000 1.368 68 I HN 0.387 nan 8.210 nan 0.000 0.466 69 Y N 4.953 125.019 120.300 -0.390 0.000 2.487 69 Y HA 0.520 5.071 4.550 0.001 0.000 0.337 69 Y C -0.001 175.700 175.900 -0.332 0.000 1.076 69 Y CA -0.847 57.016 58.100 -0.395 0.000 1.115 69 Y CB 1.848 39.828 38.460 -0.799 0.000 1.235 69 Y HN 0.389 nan 8.280 nan 0.000 0.468 70 K N 1.555 121.900 120.400 -0.091 0.000 2.463 70 K HA 0.697 5.018 4.320 0.001 0.000 0.255 70 K C -2.193 174.424 176.600 0.027 0.000 0.942 70 K CA -0.569 55.592 56.287 -0.210 0.000 0.814 70 K CB 1.309 33.282 32.500 -0.878 0.000 1.122 70 K HN 0.504 nan 8.250 nan 0.000 0.425 71 V N 4.235 124.217 119.914 0.114 0.000 2.347 71 V HA 0.280 4.401 4.120 0.001 0.000 0.280 71 V C -0.452 175.678 176.094 0.060 0.000 1.021 71 V CA -0.587 61.785 62.300 0.120 0.000 0.847 71 V CB 1.133 33.060 31.823 0.173 0.000 0.990 71 V HN 0.843 nan 8.190 nan 0.000 0.444 72 E N 5.667 125.899 120.200 0.053 0.000 2.158 72 E HA 0.567 4.918 4.350 0.001 0.000 0.271 72 E C -1.355 175.249 176.600 0.006 0.000 0.911 72 E CA -0.668 55.728 56.400 -0.007 0.000 0.767 72 E CB 1.520 31.185 29.700 -0.059 0.000 1.120 72 E HN 0.657 nan 8.360 nan 0.000 0.405 73 I N 3.699 124.257 120.570 -0.021 0.000 2.362 73 I HA 0.116 4.287 4.170 0.001 0.000 0.289 73 I C -0.128 175.998 176.117 0.015 0.000 0.994 73 I CA -0.761 60.520 61.300 -0.032 0.000 1.158 73 I CB 1.467 39.408 38.000 -0.098 0.000 1.315 73 I HN 0.505 nan 8.210 nan 0.000 0.451 74 D N 4.926 125.352 120.400 0.042 0.000 2.600 74 D HA -0.005 4.635 4.640 0.001 0.000 0.226 74 D C 1.498 177.840 176.300 0.071 0.000 1.119 74 D CA 0.030 54.083 54.000 0.088 0.000 1.051 74 D CB 0.502 41.364 40.800 0.103 0.000 1.106 74 D HN 0.680 nan 8.370 nan 0.000 0.491 75 T N -0.357 114.243 114.554 0.076 0.000 2.821 75 T HA -0.159 4.192 4.350 0.001 0.000 0.267 75 T C 1.833 176.671 174.700 0.229 0.000 1.046 75 T CA 0.759 62.917 62.100 0.097 0.000 1.139 75 T CB 0.001 68.955 68.868 0.143 0.000 0.871 75 T HN 0.248 nan 8.240 nan 0.000 0.454 76 K N 1.043 121.578 120.400 0.225 0.000 2.032 76 K HA -0.103 4.218 4.320 0.001 0.000 0.209 76 K C 2.599 179.306 176.600 0.179 0.000 1.048 76 K CA 1.634 58.056 56.287 0.224 0.000 0.927 76 K CB -0.370 32.211 32.500 0.136 0.000 0.712 76 K HN 0.344 nan 8.250 nan 0.000 0.441 77 S N -0.065 115.713 115.700 0.130 0.000 2.399 77 S HA -0.166 4.305 4.470 0.001 0.000 0.231 77 S C 1.543 176.186 174.600 0.071 0.000 1.022 77 S CA 1.172 59.428 58.200 0.092 0.000 0.983 77 S CB -0.415 62.833 63.200 0.078 0.000 0.803 77 S HN 0.423 nan 8.310 nan 0.000 0.480 78 Y N 0.784 121.043 120.300 -0.069 0.000 2.114 78 Y HA -0.183 4.368 4.550 0.001 0.000 0.284 78 Y C 1.856 177.646 175.900 -0.184 0.000 1.143 78 Y CA 1.357 59.337 58.100 -0.200 0.000 1.135 78 Y CB -0.551 37.683 38.460 -0.376 0.000 0.980 78 Y HN 0.272 nan 8.280 nan 0.000 0.499 79 W N 0.752 122.064 121.300 0.020 0.000 2.381 79 W HA -0.111 4.550 4.660 0.002 0.000 0.301 79 W C 2.496 178.961 176.519 -0.089 0.000 1.205 79 W CA 1.305 58.613 57.345 -0.061 0.000 1.285 79 W CB -0.228 29.277 29.460 0.076 0.000 1.133 79 W HN -0.109 nan 8.180 nan 0.000 0.521 80 K N 0.149 120.654 120.400 0.174 0.000 2.057 80 K HA -0.148 4.173 4.320 0.001 0.000 0.207 80 K C 2.153 178.765 176.600 0.020 0.000 1.049 80 K CA 1.454 57.796 56.287 0.092 0.000 0.931 80 K CB -0.536 32.012 32.500 0.080 0.000 0.714 80 K HN 0.089 nan 8.250 nan 0.000 0.440 81 A N 0.591 123.388 122.820 -0.038 0.000 2.178 81 A HA -0.082 4.239 4.320 0.001 0.000 0.218 81 A C 1.670 179.194 177.584 -0.101 0.000 1.157 81 A CA 1.109 53.102 52.037 -0.072 0.000 0.689 81 A CB -0.289 18.653 19.000 -0.096 0.000 0.787 81 A HN 0.213 nan 8.150 nan 0.000 0.465 82 L N -2.026 119.131 121.223 -0.110 0.000 2.693 82 L HA 0.289 4.630 4.340 0.001 0.000 0.235 82 L C 1.427 178.312 176.870 0.025 0.000 1.127 82 L CA 0.508 55.306 54.840 -0.071 0.000 0.914 82 L CB 0.328 42.317 42.059 -0.117 0.000 1.193 82 L HN 0.522 nan 8.230 nan 0.000 0.502 83 G N 1.096 109.921 108.800 0.041 0.000 2.131 83 G HA2 -0.230 3.731 3.960 0.001 0.000 0.223 83 G HA3 -0.230 3.731 3.960 0.001 0.000 0.223 83 G C -0.032 174.913 174.900 0.075 0.000 0.990 83 G CA -0.282 44.848 45.100 0.050 0.000 0.671 83 G HN 0.246 nan 8.290 nan 0.000 0.521 84 I N 0.856 121.498 120.570 0.119 0.000 2.441 84 I HA 0.508 4.679 4.170 0.001 0.000 0.295 84 I C 0.245 176.434 176.117 0.120 0.000 0.994 84 I CA -0.832 60.544 61.300 0.126 0.000 1.144 84 I CB 2.205 40.318 38.000 0.188 0.000 1.314 84 I HN -0.003 nan 8.210 nan 0.000 0.445 85 S N 6.936 122.680 115.700 0.074 0.000 2.415 85 S HA 0.373 4.844 4.470 0.001 0.000 0.313 85 S C -2.137 172.460 174.600 -0.006 0.000 1.067 85 S CA -1.070 57.162 58.200 0.054 0.000 1.099 85 S CB 0.241 63.476 63.200 0.057 0.000 0.991 85 S HN 0.404 nan 8.310 nan 0.000 0.491 86 P HA 0.293 nan 4.420 nan 0.000 0.282 86 P C 0.667 177.767 177.300 -0.334 0.000 1.259 86 P CA -0.752 62.208 63.100 -0.234 0.000 0.826 86 P CB 0.703 32.387 31.700 -0.026 0.000 1.064 87 F N 1.351 120.774 119.950 -0.879 0.000 2.031 87 F HA -0.104 4.423 4.527 0.001 0.000 0.295 87 F C 1.032 176.556 175.800 -0.460 0.000 1.133 87 F CA 1.425 58.935 58.000 -0.818 0.000 1.188 87 F CB -0.991 37.320 39.000 -1.148 0.000 0.974 87 F HN 0.336 nan 8.300 nan 0.000 0.473 88 H N 0.499 119.535 119.070 -0.057 0.000 2.629 88 H HA 0.121 4.678 4.556 0.001 0.000 0.357 88 H C 1.329 176.585 175.328 -0.119 0.000 1.121 88 H CA 0.032 56.031 56.048 -0.081 0.000 1.406 88 H CB 0.527 30.398 29.762 0.181 0.000 1.456 88 H HN 0.123 nan 8.280 nan 0.000 0.579 89 E N 1.655 121.781 120.200 -0.123 0.000 2.072 89 E HA -0.069 4.282 4.350 0.001 0.000 0.190 89 E C 0.377 176.934 176.600 -0.071 0.000 0.982 89 E CA 1.182 57.484 56.400 -0.163 0.000 0.803 89 E CB 0.110 29.611 29.700 -0.332 0.000 0.755 89 E HN 0.785 nan 8.360 nan 0.000 0.453 90 H N -3.130 115.975 119.070 0.057 0.000 2.967 90 H HA 0.647 5.204 4.556 0.002 0.000 0.318 90 H C -1.299 173.950 175.328 -0.132 0.000 1.375 90 H CA -0.878 55.161 56.048 -0.015 0.000 1.132 90 H CB 0.954 30.706 29.762 -0.017 0.000 1.848 90 H HN -0.036 nan 8.280 nan 0.000 0.524 91 A N 1.294 124.029 122.820 -0.141 0.000 2.276 91 A HA 0.414 4.735 4.320 0.001 0.000 0.316 91 A C -0.302 177.230 177.584 -0.087 0.000 1.229 91 A CA -0.634 51.107 52.037 -0.494 0.000 0.851 91 A CB 0.526 18.878 19.000 -1.079 0.000 1.165 91 A HN 0.629 nan 8.150 nan 0.000 0.513 92 E N 1.165 121.400 120.200 0.059 0.000 2.179 92 E HA 0.528 4.878 4.350 0.001 0.000 0.275 92 E C -1.293 175.374 176.600 0.112 0.000 0.945 92 E CA -0.684 55.769 56.400 0.089 0.000 0.792 92 E CB 2.249 32.023 29.700 0.123 0.000 1.125 92 E HN 0.363 nan 8.360 nan 0.000 0.397 93 V N 3.498 123.481 119.914 0.115 0.000 2.443 93 V HA 0.281 4.402 4.120 0.001 0.000 0.293 93 V C -0.550 175.709 176.094 0.276 0.000 1.021 93 V CA -0.813 61.602 62.300 0.191 0.000 0.848 93 V CB 1.574 33.503 31.823 0.176 0.000 0.998 93 V HN 0.401 nan 8.190 nan 0.000 0.424 94 V N 6.618 126.696 119.914 0.273 0.000 2.448 94 V HA 0.737 4.858 4.120 0.001 0.000 0.295 94 V C -0.517 175.794 176.094 0.362 0.000 1.025 94 V CA -0.499 61.950 62.300 0.248 0.000 0.859 94 V CB 1.232 33.161 31.823 0.177 0.000 0.988 94 V HN 0.820 nan 8.190 nan 0.000 0.431 95 F N 0.993 121.023 119.950 0.133 0.000 2.668 95 F HA 0.745 5.272 4.527 0.001 0.000 0.309 95 F C -0.349 175.515 175.800 0.107 0.000 1.117 95 F CA -0.990 57.069 58.000 0.099 0.000 0.951 95 F CB 1.251 40.285 39.000 0.056 0.000 1.323 95 F HN 0.225 nan 8.300 nan 0.000 0.451 96 T N 2.114 116.770 114.554 0.170 0.000 2.817 96 T HA 0.702 5.053 4.350 0.001 0.000 0.293 96 T C -0.088 174.696 174.700 0.140 0.000 0.964 96 T CA -0.012 62.132 62.100 0.073 0.000 1.085 96 T CB 0.942 69.855 68.868 0.076 0.000 0.921 96 T HN 0.920 nan 8.240 nan 0.000 0.502 97 A N 3.327 126.141 122.820 -0.011 0.000 2.337 97 A HA 0.651 4.972 4.320 0.001 0.000 0.331 97 A C 0.705 178.251 177.584 -0.062 0.000 1.137 97 A CA -0.926 51.026 52.037 -0.140 0.000 0.807 97 A CB 0.406 18.999 19.000 -0.678 0.000 1.250 97 A HN 0.860 nan 8.150 nan 0.000 0.468 98 N N 0.710 119.480 118.700 0.116 0.000 2.678 98 N HA -0.203 4.537 4.740 0.001 0.000 0.249 98 N C 0.222 175.762 175.510 0.049 0.000 1.119 98 N CA 1.340 54.445 53.050 0.091 0.000 0.718 98 N CB -0.658 37.804 38.487 -0.041 0.000 1.060 98 N HN 0.919 nan 8.380 nan 0.000 0.552 99 D N -0.632 119.805 120.400 0.063 0.000 2.336 99 D HA 0.002 4.643 4.640 0.001 0.000 0.229 99 D C 0.087 176.409 176.300 0.037 0.000 1.061 99 D CA 0.243 54.264 54.000 0.035 0.000 0.875 99 D CB -0.130 40.687 40.800 0.029 0.000 0.904 99 D HN 0.189 nan 8.370 nan 0.000 0.525 100 S N -0.442 115.287 115.700 0.048 0.000 2.809 100 S HA 0.591 5.062 4.470 0.001 0.000 0.248 100 S C 0.600 175.220 174.600 0.034 0.000 1.071 100 S CA -0.358 57.864 58.200 0.037 0.000 1.059 100 S CB 0.882 64.104 63.200 0.037 0.000 0.923 100 S HN 0.676 nan 8.310 nan 0.000 0.516 101 G N 2.385 111.206 108.800 0.036 0.000 2.603 101 G HA2 -0.011 3.950 3.960 0.001 0.000 0.686 101 G HA3 -0.011 3.950 3.960 0.001 0.000 0.686 101 G C -3.601 171.332 174.900 0.054 0.000 1.286 101 G CA -1.331 43.791 45.100 0.037 0.000 0.871 101 G HN 0.122 nan 8.290 nan 0.000 0.568 102 P HA 0.426 nan 4.420 nan 0.000 0.271 102 P C -0.203 177.143 177.300 0.075 0.000 1.220 102 P CA -0.014 63.144 63.100 0.097 0.000 0.768 102 P CB 0.703 32.462 31.700 0.098 0.000 0.848 103 R N 2.629 123.192 120.500 0.105 0.000 2.892 103 R HA 0.516 4.857 4.340 0.001 0.000 0.265 103 R C 0.143 176.381 176.300 -0.103 0.000 1.025 103 R CA -1.036 54.995 56.100 -0.116 0.000 0.982 103 R CB 1.657 31.718 30.300 -0.398 0.000 1.185 103 R HN 0.435 nan 8.270 nan 0.000 0.484 104 R N 1.115 121.485 120.500 -0.216 0.000 2.312 104 R HA 0.343 4.684 4.340 0.001 0.000 0.311 104 R C -0.885 175.214 176.300 -0.335 0.000 1.004 104 R CA -0.324 55.694 56.100 -0.136 0.000 0.902 104 R CB 0.841 31.085 30.300 -0.093 0.000 1.073 104 R HN 0.432 nan 8.270 nan 0.000 0.457 105 Y N 0.491 120.779 120.300 -0.020 0.000 2.341 105 Y HA 0.267 4.818 4.550 0.001 0.000 0.338 105 Y C 0.273 176.098 175.900 -0.126 0.000 0.965 105 Y CA -0.616 57.441 58.100 -0.072 0.000 1.108 105 Y CB 2.318 40.742 38.460 -0.061 0.000 1.180 105 Y HN 0.386 nan 8.280 nan 0.000 0.458 106 T N 5.212 119.756 114.554 -0.016 0.000 2.770 106 T HA 0.468 4.819 4.350 0.001 0.000 0.283 106 T C -0.438 174.223 174.700 -0.065 0.000 0.988 106 T CA -0.520 61.547 62.100 -0.056 0.000 0.957 106 T CB 0.400 69.225 68.868 -0.072 0.000 0.930 106 T HN 0.249 nan 8.240 nan 0.000 0.443 107 I N 3.392 123.916 120.570 -0.076 0.000 2.312 107 I HA 0.518 4.688 4.170 0.001 0.000 0.290 107 I C 0.487 176.570 176.117 -0.056 0.000 1.008 107 I CA -1.046 60.205 61.300 -0.082 0.000 1.226 107 I CB 0.482 38.433 38.000 -0.082 0.000 1.371 107 I HN 0.655 nan 8.210 nan 0.000 0.468 108 A N 5.804 128.600 122.820 -0.040 0.000 2.317 108 A HA 0.892 5.212 4.320 0.001 0.000 0.327 108 A C -0.234 177.347 177.584 -0.005 0.000 1.178 108 A CA -0.481 51.540 52.037 -0.027 0.000 0.817 108 A CB 1.147 20.134 19.000 -0.020 0.000 1.189 108 A HN 0.804 nan 8.150 nan 0.000 0.489 109 A N 1.803 124.616 122.820 -0.011 0.000 2.371 109 A HA 0.679 5.000 4.320 0.001 0.000 0.311 109 A C -1.217 176.382 177.584 0.025 0.000 1.068 109 A CA -0.438 51.610 52.037 0.018 0.000 0.744 109 A CB 1.137 20.119 19.000 -0.029 0.000 1.239 109 A HN 1.517 nan 8.150 nan 0.000 0.435 110 L N 3.295 124.570 121.223 0.086 0.000 2.319 110 L HA 0.655 4.996 4.340 0.001 0.000 0.281 110 L C -1.280 175.698 176.870 0.181 0.000 1.005 110 L CA -0.215 54.684 54.840 0.099 0.000 0.828 110 L CB 0.923 43.038 42.059 0.092 0.000 1.227 110 L HN 0.615 nan 8.230 nan 0.000 0.415 111 L N 4.499 125.842 121.223 0.200 0.000 2.307 111 L HA 0.660 5.001 4.340 0.001 0.000 0.284 111 L C -0.054 177.172 176.870 0.593 0.000 1.023 111 L CA -0.344 54.726 54.840 0.384 0.000 0.810 111 L CB 1.638 43.877 42.059 0.301 0.000 1.231 111 L HN 0.630 nan 8.230 nan 0.000 0.423 112 S N 2.274 118.292 115.700 0.529 0.000 2.599 112 S HA 0.450 4.920 4.470 0.001 0.000 0.294 112 S C -1.988 172.563 174.600 -0.081 0.000 1.094 112 S CA -1.062 57.304 58.200 0.277 0.000 0.931 112 S CB 2.343 65.631 63.200 0.146 0.000 1.093 112 S HN 0.362 nan 8.310 nan 0.000 0.488 113 P HA -0.094 nan 4.420 nan 0.000 0.216 113 P C 0.062 177.228 177.300 -0.223 0.000 1.153 113 P CA 1.486 64.106 63.100 -0.799 0.000 0.858 113 P CB 0.045 31.389 31.700 -0.593 0.000 0.789 114 Y N -1.968 118.277 120.300 -0.091 0.000 2.636 114 Y HA 0.492 5.043 4.550 0.002 0.000 0.260 114 Y C 0.549 176.523 175.900 0.124 0.000 1.177 114 Y CA -0.137 57.946 58.100 -0.029 0.000 1.209 114 Y CB 0.514 38.865 38.460 -0.182 0.000 1.166 114 Y HN -0.182 nan 8.280 nan 0.000 0.531 115 S N 0.133 116.043 115.700 0.349 0.000 2.542 115 S HA 0.625 5.096 4.470 0.001 0.000 0.276 115 S C -1.779 172.974 174.600 0.255 0.000 1.148 115 S CA -0.541 57.808 58.200 0.248 0.000 0.886 115 S CB 0.716 63.986 63.200 0.116 0.000 1.109 115 S HN 0.206 nan 8.310 nan 0.000 0.458 116 Y N 0.394 120.712 120.300 0.030 0.000 2.597 116 Y HA 0.849 5.400 4.550 0.001 0.000 0.340 116 Y C -0.654 175.249 175.900 0.005 0.000 1.097 116 Y CA -0.810 57.302 58.100 0.020 0.000 1.037 116 Y CB 1.006 39.455 38.460 -0.018 0.000 1.305 116 Y HN 0.651 nan 8.280 nan 0.000 0.463 117 S N 0.784 116.604 115.700 0.201 0.000 2.599 117 S HA 0.826 5.297 4.470 0.001 0.000 0.287 117 S C -1.159 173.563 174.600 0.203 0.000 1.105 117 S CA -0.393 57.869 58.200 0.104 0.000 0.899 117 S CB 1.987 65.212 63.200 0.041 0.000 1.100 117 S HN 1.178 nan 8.310 nan 0.000 0.482 118 T N 1.003 115.646 114.554 0.148 0.000 2.912 118 T HA 0.723 5.074 4.350 0.001 0.000 0.299 118 T C -1.330 173.403 174.700 0.055 0.000 1.052 118 T CA -0.214 61.957 62.100 0.118 0.000 0.996 118 T CB 1.667 70.627 68.868 0.153 0.000 1.070 118 T HN 0.819 nan 8.240 nan 0.000 0.465 119 T N 2.760 117.327 114.554 0.022 0.000 2.909 119 T HA 0.769 5.120 4.350 0.001 0.000 0.299 119 T C -0.923 173.758 174.700 -0.031 0.000 1.073 119 T CA -0.646 61.454 62.100 0.000 0.000 0.999 119 T CB 1.611 70.480 68.868 0.002 0.000 1.098 119 T HN 0.898 nan 8.240 nan 0.000 0.477 120 A N 2.070 124.864 122.820 -0.043 0.000 2.318 120 A HA 0.770 5.091 4.320 0.001 0.000 0.324 120 A C -0.640 176.916 177.584 -0.047 0.000 1.170 120 A CA -0.609 51.385 52.037 -0.071 0.000 0.810 120 A CB 0.735 19.671 19.000 -0.107 0.000 1.198 120 A HN 0.668 nan 8.150 nan 0.000 0.484 121 V N 3.465 123.347 119.914 -0.054 0.000 2.378 121 V HA 0.430 4.551 4.120 0.001 0.000 0.288 121 V C -0.475 175.559 176.094 -0.100 0.000 1.016 121 V CA -0.454 61.809 62.300 -0.062 0.000 0.840 121 V CB 1.330 33.119 31.823 -0.057 0.000 0.994 121 V HN 0.622 nan 8.190 nan 0.000 0.431 122 V N 4.592 124.428 119.914 -0.129 0.000 2.409 122 V HA 0.677 4.798 4.120 0.001 0.000 0.291 122 V C 0.225 176.200 176.094 -0.197 0.000 1.020 122 V CA -0.328 61.817 62.300 -0.260 0.000 0.848 122 V CB 1.944 33.609 31.823 -0.264 0.000 0.990 122 V HN 1.006 nan 8.190 nan 0.000 0.430 123 T N 0.943 115.369 114.554 -0.213 0.000 2.907 123 T HA 0.524 4.874 4.350 0.001 0.000 0.292 123 T C -0.367 174.254 174.700 -0.132 0.000 1.043 123 T CA -0.784 61.235 62.100 -0.135 0.000 1.003 123 T CB 2.251 71.060 68.868 -0.099 0.000 1.084 123 T HN 0.438 nan 8.240 nan 0.000 0.483 124 N N 0.000 118.650 118.700 -0.083 0.000 1.763 124 N HA 0.000 4.741 4.740 0.001 0.000 0.220 124 N CA 0.000 53.014 53.050 -0.059 0.000 0.885 124 N CB 0.000 38.464 38.487 -0.039 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667