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 3cxf_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPHSYSTT AVVTNP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.012 174.990 0.037 0.000 1.270 10 C CA 0.000 59.041 59.018 0.038 0.000 1.963 10 C CB 0.000 27.785 27.740 0.074 0.000 2.134 11 P HA 0.065 nan 4.420 nan 0.000 0.225 11 P C 0.055 177.356 177.300 0.001 0.000 1.156 11 P CA 0.681 63.836 63.100 0.091 0.000 0.787 11 P CB 0.405 32.239 31.700 0.223 0.000 0.802 12 L N 0.008 121.116 121.223 -0.192 0.000 2.404 12 L HA 0.581 4.921 4.340 0.001 0.000 0.272 12 L C -0.955 175.831 176.870 -0.141 0.000 0.980 12 L CA -0.728 53.973 54.840 -0.232 0.000 0.836 12 L CB 1.757 43.461 42.059 -0.593 0.000 1.238 12 L HN -0.214 nan 8.230 nan 0.000 0.408 13 M N 5.222 124.768 119.600 -0.090 0.000 2.530 13 M HA 0.689 5.169 4.480 0.001 0.000 0.307 13 M C -1.883 174.334 176.300 -0.138 0.000 1.161 13 M CA -0.643 54.571 55.300 -0.144 0.000 0.903 13 M CB 2.339 34.858 32.600 -0.135 0.000 1.711 13 M HN 0.361 nan 8.290 nan 0.000 0.451 14 V N 3.772 123.574 119.914 -0.187 0.000 2.588 14 V HA 0.552 4.673 4.120 0.001 0.000 0.304 14 V C -0.745 175.246 176.094 -0.172 0.000 1.042 14 V CA -0.863 61.349 62.300 -0.147 0.000 0.877 14 V CB 2.125 33.873 31.823 -0.126 0.000 0.996 14 V HN 0.846 nan 8.190 nan 0.000 0.425 15 K N 3.192 123.513 120.400 -0.130 0.000 2.397 15 K HA 0.833 5.153 4.320 0.001 0.000 0.253 15 K C -1.811 174.723 176.600 -0.110 0.000 0.932 15 K CA -0.488 55.726 56.287 -0.121 0.000 0.795 15 K CB 2.249 34.695 32.500 -0.091 0.000 1.159 15 K HN 0.497 nan 8.250 nan 0.000 0.424 16 V N 5.407 125.241 119.914 -0.132 0.000 2.588 16 V HA 0.490 4.610 4.120 0.001 0.000 0.304 16 V C -0.549 175.455 176.094 -0.150 0.000 1.042 16 V CA -0.907 61.298 62.300 -0.158 0.000 0.877 16 V CB 1.587 33.261 31.823 -0.248 0.000 0.996 16 V HN 0.701 nan 8.190 nan 0.000 0.425 17 L N 2.880 124.038 121.223 -0.108 0.000 2.333 17 L HA 0.626 4.967 4.340 0.001 0.000 0.269 17 L C -0.639 176.204 176.870 -0.046 0.000 1.010 17 L CA -0.602 54.199 54.840 -0.065 0.000 0.818 17 L CB 2.250 44.301 42.059 -0.013 0.000 1.306 17 L HN 0.583 nan 8.230 nan 0.000 0.430 18 D N 1.282 121.683 120.400 0.003 0.000 2.359 18 D HA 0.301 4.942 4.640 0.001 0.000 0.230 18 D C 0.514 176.914 176.300 0.167 0.000 1.118 18 D CA -0.233 53.831 54.000 0.108 0.000 0.844 18 D CB 2.150 43.037 40.800 0.146 0.000 1.059 18 D HN 0.619 nan 8.370 nan 0.000 0.493 19 A N 3.487 126.440 122.820 0.222 0.000 2.066 19 A HA -0.043 4.277 4.320 0.001 0.000 0.218 19 A C 2.034 179.726 177.584 0.181 0.000 1.157 19 A CA 0.730 52.874 52.037 0.179 0.000 0.670 19 A CB 0.018 19.122 19.000 0.174 0.000 0.804 19 A HN 0.499 nan 8.150 nan 0.000 0.453 20 V N -0.431 119.638 119.914 0.260 0.000 2.346 20 V HA -0.130 3.990 4.120 0.001 0.000 0.244 20 V C 2.558 178.749 176.094 0.161 0.000 1.037 20 V CA 2.087 64.513 62.300 0.210 0.000 1.029 20 V CB -0.608 31.386 31.823 0.285 0.000 0.663 20 V HN 0.649 nan 8.190 nan 0.000 0.454 21 R N 0.187 120.794 120.500 0.179 0.000 2.161 21 R HA 0.139 4.480 4.340 0.001 0.000 0.213 21 R C 1.322 177.677 176.300 0.092 0.000 1.055 21 R CA 0.828 57.003 56.100 0.125 0.000 0.996 21 R CB 0.099 30.476 30.300 0.129 0.000 0.901 21 R HN 0.570 nan 8.270 nan 0.000 0.456 22 G N 1.026 109.882 108.800 0.094 0.000 2.326 22 G HA2 -0.262 3.699 3.960 0.001 0.000 0.286 22 G HA3 -0.262 3.699 3.960 0.001 0.000 0.286 22 G C -0.399 174.533 174.900 0.052 0.000 1.096 22 G CA 0.460 45.599 45.100 0.066 0.000 1.003 22 G HN 0.602 nan 8.290 nan 0.000 0.503 23 S N -1.717 114.015 115.700 0.053 0.000 2.643 23 S HA 0.867 5.337 4.470 0.001 0.000 0.270 23 S C -3.363 171.249 174.600 0.019 0.000 1.166 23 S CA -1.340 56.882 58.200 0.036 0.000 0.815 23 S CB 2.578 65.804 63.200 0.044 0.000 1.139 23 S HN 0.131 nan 8.310 nan 0.000 0.472 24 P HA 0.422 nan 4.420 nan 0.000 0.271 24 P C -1.011 176.258 177.300 -0.051 0.000 1.216 24 P CA -0.134 62.948 63.100 -0.031 0.000 0.776 24 P CB 0.431 32.116 31.700 -0.024 0.000 0.881 25 A N 4.640 127.369 122.820 -0.151 0.000 2.343 25 A HA 0.357 4.677 4.320 0.001 0.000 0.305 25 A C 0.205 177.658 177.584 -0.218 0.000 1.308 25 A CA -0.394 51.459 52.037 -0.307 0.000 0.949 25 A CB -0.852 17.688 19.000 -0.767 0.000 1.148 25 A HN 0.470 nan 8.150 nan 0.000 0.545 26 I N 1.662 122.212 120.570 -0.034 0.000 2.532 26 I HA 0.174 4.344 4.170 0.001 0.000 0.292 26 I C 0.467 176.594 176.117 0.016 0.000 1.014 26 I CA -0.471 60.822 61.300 -0.011 0.000 1.340 26 I CB 0.679 38.694 38.000 0.025 0.000 1.422 26 I HN 0.781 nan 8.210 nan 0.000 0.528 27 N N 1.894 120.584 118.700 -0.017 0.000 2.740 27 N HA -0.142 4.598 4.740 0.001 0.000 0.248 27 N C -0.997 174.505 175.510 -0.013 0.000 1.062 27 N CA 0.336 53.382 53.050 -0.008 0.000 0.704 27 N CB -0.992 37.508 38.487 0.022 0.000 0.968 27 N HN 0.282 nan 8.380 nan 0.000 0.547 28 V N 0.298 120.157 119.914 -0.091 0.000 2.385 28 V HA 0.601 4.721 4.120 0.001 0.000 0.269 28 V C 0.942 176.975 176.094 -0.101 0.000 1.043 28 V CA -0.590 61.633 62.300 -0.128 0.000 0.906 28 V CB 1.204 32.854 31.823 -0.287 0.000 0.995 28 V HN 0.400 nan 8.190 nan 0.000 0.467 29 A N 5.658 128.445 122.820 -0.055 0.000 2.450 29 A HA 0.581 4.902 4.320 0.001 0.000 0.255 29 A C -0.292 177.235 177.584 -0.095 0.000 1.096 29 A CA -0.100 51.894 52.037 -0.071 0.000 0.778 29 A CB 0.321 19.327 19.000 0.010 0.000 1.031 29 A HN 0.714 nan 8.150 nan 0.000 0.494 30 V N 4.836 124.627 119.914 -0.206 0.000 2.531 30 V HA 0.364 4.484 4.120 0.001 0.000 0.301 30 V C -0.572 175.309 176.094 -0.355 0.000 1.034 30 V CA -0.602 61.587 62.300 -0.184 0.000 0.865 30 V CB 1.567 33.300 31.823 -0.150 0.000 0.995 30 V HN 0.945 nan 8.190 nan 0.000 0.424 31 H N 3.008 122.034 119.070 -0.073 0.000 2.489 31 H HA 0.614 5.171 4.556 0.001 0.000 0.343 31 H C -0.976 174.221 175.328 -0.218 0.000 1.086 31 H CA -0.429 55.514 56.048 -0.175 0.000 1.198 31 H CB 2.473 32.181 29.762 -0.090 0.000 1.490 31 H HN 0.412 nan 8.280 nan 0.000 0.504 32 V N 4.837 124.595 119.914 -0.261 0.000 2.483 32 V HA 0.361 4.481 4.120 0.001 0.000 0.295 32 V C -0.468 175.434 176.094 -0.320 0.000 1.035 32 V CA -0.563 61.681 62.300 -0.093 0.000 0.896 32 V CB 1.003 32.913 31.823 0.146 0.000 0.986 32 V HN 0.471 nan 8.190 nan 0.000 0.447 33 F N 2.554 122.598 119.950 0.156 0.000 2.603 33 F HA 0.743 5.270 4.527 0.001 0.000 0.317 33 F C 0.083 175.991 175.800 0.179 0.000 1.066 33 F CA -0.844 57.280 58.000 0.206 0.000 0.941 33 F CB 2.046 41.141 39.000 0.157 0.000 1.291 33 F HN 0.326 nan 8.300 nan 0.000 0.472 34 R N 1.601 122.283 120.500 0.303 0.000 2.621 34 R HA 0.402 4.743 4.340 0.001 0.000 0.292 34 R C -1.065 175.210 176.300 -0.041 0.000 0.969 34 R CA -0.908 55.083 56.100 -0.182 0.000 0.887 34 R CB 1.586 31.577 30.300 -0.514 0.000 1.180 34 R HN 0.699 nan 8.270 nan 0.000 0.450 35 K N 2.725 122.949 120.400 -0.294 0.000 2.383 35 K HA 0.205 4.526 4.320 0.001 0.000 0.286 35 K C -0.447 175.938 176.600 -0.359 0.000 1.051 35 K CA -0.014 55.914 56.287 -0.598 0.000 0.974 35 K CB 0.887 32.899 32.500 -0.814 0.000 0.968 35 K HN 0.663 nan 8.250 nan 0.000 0.475 36 A N 3.297 125.947 122.820 -0.284 0.000 2.313 36 A HA 0.344 4.665 4.320 0.001 0.000 0.261 36 A C 0.883 178.360 177.584 -0.179 0.000 1.090 36 A CA 0.260 52.192 52.037 -0.174 0.000 0.807 36 A CB 0.467 19.400 19.000 -0.111 0.000 1.055 36 A HN 0.901 nan 8.150 nan 0.000 0.492 37 A N 0.243 122.989 122.820 -0.122 0.000 2.253 37 A HA 0.081 4.401 4.320 0.001 0.000 0.203 37 A C 0.747 178.268 177.584 -0.105 0.000 1.272 37 A CA 1.342 53.315 52.037 -0.107 0.000 0.847 37 A CB -0.593 18.363 19.000 -0.073 0.000 0.772 37 A HN 0.798 nan 8.150 nan 0.000 0.494 38 D N -2.882 117.442 120.400 -0.126 0.000 2.556 38 D HA 0.128 4.769 4.640 0.001 0.000 0.237 38 D C -0.376 175.832 176.300 -0.154 0.000 1.296 38 D CA 0.287 54.219 54.000 -0.114 0.000 0.807 38 D CB -0.359 40.390 40.800 -0.085 0.000 1.084 38 D HN 0.104 nan 8.370 nan 0.000 0.510 39 D N 0.500 120.767 120.400 -0.221 0.000 3.076 39 D HA -0.140 4.500 4.640 0.001 0.000 0.218 39 D C -0.304 175.758 176.300 -0.397 0.000 1.156 39 D CA 1.736 55.550 54.000 -0.310 0.000 0.921 39 D CB -1.533 39.135 40.800 -0.219 0.000 1.113 39 D HN 0.588 nan 8.370 nan 0.000 0.418 40 T N -3.593 110.756 114.554 -0.342 0.000 2.925 40 T HA 0.586 4.936 4.350 0.001 0.000 0.285 40 T C -0.083 174.403 174.700 -0.356 0.000 1.021 40 T CA -0.854 61.066 62.100 -0.300 0.000 1.042 40 T CB 1.088 69.885 68.868 -0.118 0.000 1.037 40 T HN 0.174 nan 8.240 nan 0.000 0.481 41 W N 1.425 122.688 121.300 -0.063 0.000 2.388 41 W HA 0.428 5.089 4.660 0.001 0.000 0.308 41 W C 0.723 177.301 176.519 0.098 0.000 1.263 41 W CA -0.528 56.797 57.345 -0.033 0.000 1.286 41 W CB 0.453 29.791 29.460 -0.203 0.000 1.294 41 W HN 0.762 nan 8.180 nan 0.000 0.493 42 E N 5.188 125.605 120.200 0.362 0.000 2.175 42 E HA 0.307 4.657 4.350 0.001 0.000 0.278 42 E C -2.203 174.643 176.600 0.410 0.000 0.969 42 E CA -2.540 54.047 56.400 0.312 0.000 0.796 42 E CB 1.192 30.985 29.700 0.155 0.000 1.104 42 E HN 0.014 nan 8.360 nan 0.000 0.395 43 P HA -0.059 nan 4.420 nan 0.000 0.262 43 P C -0.955 176.420 177.300 0.124 0.000 1.182 43 P CA 0.477 63.634 63.100 0.095 0.000 0.761 43 P CB 0.304 32.046 31.700 0.071 0.000 0.795 44 F N 3.309 123.193 119.950 -0.110 0.000 2.577 44 F HA 0.590 5.118 4.527 0.001 0.000 0.276 44 F C 0.179 175.954 175.800 -0.042 0.000 1.032 44 F CA 0.632 58.631 58.000 -0.003 0.000 1.297 44 F CB 0.489 39.561 39.000 0.120 0.000 1.061 44 F HN 0.406 nan 8.300 nan 0.000 0.680 45 A N -0.317 122.442 122.820 -0.103 0.000 2.549 45 A HA 0.598 4.919 4.320 0.001 0.000 0.291 45 A C -1.152 176.326 177.584 -0.177 0.000 1.034 45 A CA 0.003 51.928 52.037 -0.188 0.000 0.655 45 A CB 0.278 19.154 19.000 -0.207 0.000 1.299 45 A HN 0.582 nan 8.150 nan 0.000 0.427 46 S N -0.636 114.943 115.700 -0.202 0.000 2.596 46 S HA 0.992 5.462 4.470 0.001 0.000 0.270 46 S C -0.180 174.275 174.600 -0.242 0.000 1.155 46 S CA 0.098 58.120 58.200 -0.297 0.000 0.827 46 S CB 1.238 64.186 63.200 -0.420 0.000 1.130 46 S HN 2.733 nan 8.310 nan 0.000 0.467 47 G N 0.400 109.036 108.800 -0.273 0.000 2.428 47 G HA2 0.584 4.545 3.960 0.001 0.000 0.304 47 G HA3 0.584 4.545 3.960 0.001 0.000 0.304 47 G C -2.342 172.451 174.900 -0.177 0.000 1.303 47 G CA -0.924 44.065 45.100 -0.185 0.000 0.825 47 G HN 0.747 nan 8.290 nan 0.000 0.484 48 K N 0.144 120.470 120.400 -0.124 0.000 2.426 48 K HA 0.616 4.937 4.320 0.001 0.000 0.251 48 K C -0.135 176.408 176.600 -0.095 0.000 0.941 48 K CA -0.724 55.500 56.287 -0.104 0.000 0.808 48 K CB 2.212 34.669 32.500 -0.072 0.000 1.265 48 K HN 0.801 nan 8.250 nan 0.000 0.432 49 T N -0.959 113.533 114.554 -0.104 0.000 2.918 49 T HA 0.130 4.480 4.350 0.001 0.000 0.302 49 T C 0.752 175.413 174.700 -0.065 0.000 1.045 49 T CA -0.634 61.405 62.100 -0.103 0.000 1.114 49 T CB 0.873 69.660 68.868 -0.135 0.000 0.965 49 T HN 0.582 nan 8.240 nan 0.000 0.540 50 S N 1.801 117.474 115.700 -0.044 0.000 2.607 50 S HA 0.276 4.746 4.470 0.001 0.000 0.272 50 S C 1.108 175.698 174.600 -0.017 0.000 1.166 50 S CA -0.838 57.352 58.200 -0.017 0.000 1.021 50 S CB 0.295 63.501 63.200 0.010 0.000 1.113 50 S HN 0.785 nan 8.310 nan 0.000 0.531 51 E N 0.728 120.925 120.200 -0.005 0.000 2.265 51 E HA -0.097 4.254 4.350 0.001 0.000 0.196 51 E C 1.734 178.332 176.600 -0.003 0.000 0.996 51 E CA 1.261 57.660 56.400 -0.002 0.000 0.832 51 E CB -0.249 29.452 29.700 0.002 0.000 0.756 51 E HN 0.736 nan 8.360 nan 0.000 0.491 52 S N -0.874 114.826 115.700 0.001 0.000 2.593 52 S HA 0.203 4.673 4.470 0.001 0.000 0.217 52 S C 1.542 176.132 174.600 -0.017 0.000 0.966 52 S CA 0.176 58.377 58.200 0.003 0.000 0.914 52 S CB 0.504 63.719 63.200 0.025 0.000 0.776 52 S HN 0.341 nan 8.310 nan 0.000 0.523 53 G N 0.710 109.487 108.800 -0.039 0.000 2.155 53 G HA2 -0.251 3.709 3.960 0.001 0.000 0.257 53 G HA3 -0.251 3.709 3.960 0.001 0.000 0.257 53 G C -0.269 174.572 174.900 -0.098 0.000 0.983 53 G CA 0.350 45.402 45.100 -0.080 0.000 0.676 53 G HN 0.628 nan 8.290 nan 0.000 0.528 54 E N -0.966 119.187 120.200 -0.077 0.000 2.212 54 E HA 0.690 5.040 4.350 0.001 0.000 0.270 54 E C -0.793 175.689 176.600 -0.196 0.000 0.956 54 E CA -1.084 55.224 56.400 -0.153 0.000 0.825 54 E CB 2.167 31.805 29.700 -0.103 0.000 1.167 54 E HN 0.209 nan 8.360 nan 0.000 0.400 55 L N 2.895 123.914 121.223 -0.341 0.000 2.372 55 L HA 0.319 4.660 4.340 0.001 0.000 0.273 55 L C -1.311 175.318 176.870 -0.402 0.000 0.989 55 L CA -0.301 54.378 54.840 -0.267 0.000 0.841 55 L CB 0.720 42.665 42.059 -0.190 0.000 1.225 55 L HN 0.547 nan 8.230 nan 0.000 0.414 56 H N 3.174 122.206 119.070 -0.063 0.000 2.676 56 H HA 0.545 5.101 4.556 0.001 0.000 0.352 56 H C 0.690 175.979 175.328 -0.066 0.000 1.193 56 H CA -0.139 55.873 56.048 -0.060 0.000 1.243 56 H CB 1.912 31.645 29.762 -0.048 0.000 1.751 56 H HN 0.791 nan 8.280 nan 0.000 0.567 57 G N 0.954 109.797 108.800 0.072 0.000 2.225 57 G HA2 -0.276 3.684 3.960 0.001 0.000 0.267 57 G HA3 -0.276 3.684 3.960 0.001 0.000 0.267 57 G C 1.049 175.920 174.900 -0.047 0.000 1.024 57 G CA 0.657 45.759 45.100 0.004 0.000 0.784 57 G HN 0.545 nan 8.290 nan 0.000 0.507 58 L N -1.259 119.920 121.223 -0.073 0.000 2.093 58 L HA 0.164 4.504 4.340 0.001 0.000 0.208 58 L C 1.804 178.602 176.870 -0.120 0.000 1.085 58 L CA 2.033 56.812 54.840 -0.102 0.000 0.755 58 L CB -0.037 41.958 42.059 -0.106 0.000 0.904 58 L HN 0.506 nan 8.230 nan 0.000 0.435 59 T N -2.577 111.916 114.554 -0.102 0.000 2.645 59 T HA 0.420 4.771 4.350 0.001 0.000 0.300 59 T C -0.927 173.757 174.700 -0.026 0.000 1.210 59 T CA -0.102 61.947 62.100 -0.084 0.000 1.034 59 T CB 1.603 70.490 68.868 0.033 0.000 1.537 59 T HN 0.154 nan 8.240 nan 0.000 0.492 60 T N -1.044 113.537 114.554 0.045 0.000 2.916 60 T HA 0.553 4.904 4.350 0.001 0.000 0.292 60 T C 0.805 175.609 174.700 0.172 0.000 1.064 60 T CA -0.636 61.510 62.100 0.077 0.000 1.011 60 T CB 1.699 70.600 68.868 0.054 0.000 1.152 60 T HN 0.632 nan 8.240 nan 0.000 0.510 61 E N 0.263 120.555 120.200 0.154 0.000 2.118 61 E HA -0.181 4.169 4.350 0.001 0.000 0.195 61 E C 1.790 178.502 176.600 0.186 0.000 0.992 61 E CA 1.242 57.759 56.400 0.195 0.000 0.804 61 E CB 0.027 29.806 29.700 0.133 0.000 0.741 61 E HN 0.808 nan 8.360 nan 0.000 0.458 62 E N 0.639 120.923 120.200 0.139 0.000 2.106 62 E HA -0.216 4.135 4.350 0.001 0.000 0.192 62 E C 2.042 178.737 176.600 0.158 0.000 0.984 62 E CA 1.015 57.486 56.400 0.119 0.000 0.806 62 E CB 0.129 29.877 29.700 0.081 0.000 0.750 62 E HN 0.236 nan 8.360 nan 0.000 0.458 63 E N -0.516 119.803 120.200 0.199 0.000 2.318 63 E HA -0.104 4.246 4.350 0.001 0.000 0.193 63 E C 0.185 177.100 176.600 0.525 0.000 0.998 63 E CA -0.139 56.422 56.400 0.268 0.000 0.859 63 E CB 0.082 29.871 29.700 0.149 0.000 0.812 63 E HN 0.069 nan 8.360 nan 0.000 0.492 64 F N 3.809 123.944 119.950 0.308 0.000 2.605 64 F HA 0.171 4.699 4.527 0.000 0.000 0.352 64 F C 0.081 175.964 175.800 0.139 0.000 1.236 64 F CA -1.265 56.892 58.000 0.261 0.000 1.267 64 F CB -0.335 38.747 39.000 0.138 0.000 1.632 64 F HN -0.145 nan 8.300 nan 0.000 0.639 65 V N 0.934 120.918 119.914 0.117 0.000 3.556 65 V HA 0.392 4.513 4.120 0.001 0.000 0.292 65 V C 0.542 176.565 176.094 -0.119 0.000 1.030 65 V CA -1.099 61.197 62.300 -0.008 0.000 1.009 65 V CB 0.392 32.256 31.823 0.067 0.000 1.242 65 V HN 0.429 nan 8.190 nan 0.000 0.431 66 E N 0.372 120.526 120.200 -0.076 0.000 2.418 66 E HA 0.486 4.836 4.350 0.001 0.000 0.261 66 E C 0.251 176.827 176.600 -0.040 0.000 1.070 66 E CA 0.925 57.283 56.400 -0.069 0.000 0.931 66 E CB 0.657 30.331 29.700 -0.043 0.000 0.954 66 E HN 1.203 nan 8.360 nan 0.000 0.439 67 G N 1.079 109.859 108.800 -0.034 0.000 2.337 67 G HA2 0.165 4.126 3.960 0.001 0.000 0.298 67 G HA3 0.165 4.126 3.960 0.001 0.000 0.298 67 G C -1.371 173.433 174.900 -0.159 0.000 1.335 67 G CA -1.069 43.932 45.100 -0.166 0.000 0.875 67 G HN 0.385 nan 8.290 nan 0.000 0.579 68 I N 0.845 121.245 120.570 -0.283 0.000 2.321 68 I HA 0.452 4.623 4.170 0.001 0.000 0.291 68 I C -0.755 175.212 176.117 -0.251 0.000 0.998 68 I CA -0.604 60.601 61.300 -0.159 0.000 1.227 68 I CB 1.152 39.100 38.000 -0.086 0.000 1.368 68 I HN 0.387 nan 8.210 nan 0.000 0.466 69 Y N 4.781 124.890 120.300 -0.319 0.000 2.509 69 Y HA 0.482 5.032 4.550 0.000 0.000 0.341 69 Y C 0.012 175.726 175.900 -0.311 0.000 1.038 69 Y CA -0.883 57.025 58.100 -0.320 0.000 1.089 69 Y CB 1.835 39.901 38.460 -0.657 0.000 1.241 69 Y HN 0.392 nan 8.280 nan 0.000 0.468 70 K N 1.646 122.007 120.400 -0.065 0.000 2.413 70 K HA 0.673 4.994 4.320 0.001 0.000 0.257 70 K C -2.079 174.538 176.600 0.027 0.000 0.946 70 K CA -0.528 55.613 56.287 -0.244 0.000 0.823 70 K CB 1.128 33.081 32.500 -0.913 0.000 1.109 70 K HN 0.513 nan 8.250 nan 0.000 0.427 71 V N 4.342 124.303 119.914 0.078 0.000 2.328 71 V HA 0.225 4.345 4.120 0.001 0.000 0.278 71 V C -0.384 175.736 176.094 0.044 0.000 1.021 71 V CA -0.610 61.754 62.300 0.108 0.000 0.838 71 V CB 1.059 32.981 31.823 0.165 0.000 0.999 71 V HN 0.810 nan 8.190 nan 0.000 0.447 72 E N 5.489 125.723 120.200 0.058 0.000 2.081 72 E HA 0.474 4.824 4.350 0.001 0.000 0.276 72 E C -0.946 175.652 176.600 -0.004 0.000 0.950 72 E CA -0.520 55.865 56.400 -0.025 0.000 0.776 72 E CB 0.927 30.623 29.700 -0.007 0.000 1.094 72 E HN 0.658 nan 8.360 nan 0.000 0.402 73 I N 4.237 124.781 120.570 -0.044 0.000 2.312 73 I HA 0.137 4.307 4.170 0.001 0.000 0.290 73 I C -0.255 175.858 176.117 -0.007 0.000 1.008 73 I CA -0.705 60.565 61.300 -0.050 0.000 1.226 73 I CB 1.209 39.145 38.000 -0.107 0.000 1.371 73 I HN 0.390 nan 8.210 nan 0.000 0.468 74 D N 5.854 126.273 120.400 0.031 0.000 2.600 74 D HA 0.002 4.643 4.640 0.001 0.000 0.226 74 D C 1.687 178.027 176.300 0.067 0.000 1.119 74 D CA 0.132 54.184 54.000 0.088 0.000 1.051 74 D CB 0.570 41.440 40.800 0.117 0.000 1.106 74 D HN 0.653 nan 8.370 nan 0.000 0.491 75 T N -1.337 113.255 114.554 0.062 0.000 2.746 75 T HA -0.234 4.116 4.350 0.001 0.000 0.267 75 T C 1.794 176.636 174.700 0.237 0.000 1.039 75 T CA 0.792 62.945 62.100 0.088 0.000 1.142 75 T CB 0.163 69.100 68.868 0.115 0.000 0.866 75 T HN 0.220 nan 8.240 nan 0.000 0.444 76 K N 1.085 121.625 120.400 0.232 0.000 2.009 76 K HA -0.123 4.198 4.320 0.001 0.000 0.210 76 K C 2.606 179.325 176.600 0.198 0.000 1.049 76 K CA 1.711 58.142 56.287 0.240 0.000 0.929 76 K CB -0.439 32.143 32.500 0.137 0.000 0.714 76 K HN 0.364 nan 8.250 nan 0.000 0.440 77 S N 0.016 115.801 115.700 0.142 0.000 2.383 77 S HA -0.195 4.276 4.470 0.001 0.000 0.229 77 S C 1.588 176.247 174.600 0.097 0.000 1.030 77 S CA 1.408 59.672 58.200 0.106 0.000 1.002 77 S CB -0.511 62.743 63.200 0.091 0.000 0.829 77 S HN 0.436 nan 8.310 nan 0.000 0.467 78 Y N 0.795 121.059 120.300 -0.061 0.000 2.114 78 Y HA -0.183 4.368 4.550 0.001 0.000 0.284 78 Y C 1.885 177.686 175.900 -0.166 0.000 1.143 78 Y CA 1.264 59.246 58.100 -0.196 0.000 1.135 78 Y CB -0.652 37.565 38.460 -0.404 0.000 0.980 78 Y HN 0.281 nan 8.280 nan 0.000 0.499 79 W N 0.772 122.066 121.300 -0.011 0.000 2.381 79 W HA -0.099 4.561 4.660 0.001 0.000 0.301 79 W C 2.427 178.892 176.519 -0.090 0.000 1.205 79 W CA 1.140 58.426 57.345 -0.099 0.000 1.285 79 W CB -0.168 29.322 29.460 0.049 0.000 1.133 79 W HN -0.118 nan 8.180 nan 0.000 0.521 80 K N 0.142 120.655 120.400 0.188 0.000 2.148 80 K HA -0.095 4.226 4.320 0.001 0.000 0.204 80 K C 2.113 178.735 176.600 0.037 0.000 1.050 80 K CA 1.221 57.569 56.287 0.102 0.000 0.942 80 K CB -0.473 32.078 32.500 0.085 0.000 0.724 80 K HN 0.088 nan 8.250 nan 0.000 0.446 81 A N 0.744 123.557 122.820 -0.011 0.000 2.225 81 A HA -0.072 4.248 4.320 0.001 0.000 0.215 81 A C 1.443 178.983 177.584 -0.074 0.000 1.164 81 A CA 0.929 52.937 52.037 -0.048 0.000 0.710 81 A CB -0.117 18.840 19.000 -0.073 0.000 0.780 81 A HN 0.267 nan 8.150 nan 0.000 0.473 82 L N -1.359 119.822 121.223 -0.071 0.000 3.291 82 L HA 0.370 4.711 4.340 0.001 0.000 0.307 82 L C 1.061 177.945 176.870 0.023 0.000 1.303 82 L CA 0.341 55.151 54.840 -0.050 0.000 0.949 82 L CB 0.187 42.170 42.059 -0.126 0.000 1.375 82 L HN 0.474 nan 8.230 nan 0.000 0.596 83 G N 0.988 109.807 108.800 0.031 0.000 2.187 83 G HA2 -0.301 3.659 3.960 0.001 0.000 0.261 83 G HA3 -0.301 3.659 3.960 0.001 0.000 0.261 83 G C 0.115 175.051 174.900 0.061 0.000 1.000 83 G CA 0.627 45.752 45.100 0.042 0.000 0.718 83 G HN 0.407 nan 8.290 nan 0.000 0.519 84 I N 0.271 120.900 120.570 0.100 0.000 2.474 84 I HA 0.454 4.624 4.170 0.001 0.000 0.294 84 I C 0.389 176.560 176.117 0.091 0.000 1.005 84 I CA -0.728 60.630 61.300 0.096 0.000 1.113 84 I CB 2.168 40.249 38.000 0.135 0.000 1.289 84 I HN 0.068 nan 8.210 nan 0.000 0.436 85 S N 7.809 123.534 115.700 0.042 0.000 2.592 85 S HA 0.375 4.845 4.470 0.001 0.000 0.305 85 S C -1.860 172.730 174.600 -0.017 0.000 1.118 85 S CA -1.390 56.829 58.200 0.032 0.000 1.075 85 S CB -0.059 63.161 63.200 0.033 0.000 1.107 85 S HN 0.391 nan 8.310 nan 0.000 0.503 86 P HA 0.133 nan 4.420 nan 0.000 0.272 86 P C 0.403 177.613 177.300 -0.150 0.000 1.240 86 P CA -0.523 62.500 63.100 -0.128 0.000 0.791 86 P CB 0.565 32.302 31.700 0.062 0.000 0.978 87 F N 0.690 120.380 119.950 -0.433 0.000 2.188 87 F HA 0.059 4.587 4.527 0.001 0.000 0.289 87 F C 1.084 176.703 175.800 -0.302 0.000 1.082 87 F CA 0.762 58.479 58.000 -0.472 0.000 1.282 87 F CB -0.719 37.846 39.000 -0.725 0.000 1.060 87 F HN 0.291 nan 8.300 nan 0.000 0.493 88 H N 0.883 119.960 119.070 0.012 0.000 2.629 88 H HA 0.122 4.678 4.556 0.001 0.000 0.357 88 H C 1.269 176.526 175.328 -0.118 0.000 1.121 88 H CA 0.171 56.194 56.048 -0.042 0.000 1.406 88 H CB 0.535 30.417 29.762 0.200 0.000 1.456 88 H HN 0.123 nan 8.280 nan 0.000 0.579 89 E N 1.599 121.713 120.200 -0.144 0.000 2.112 89 E HA -0.050 4.301 4.350 0.001 0.000 0.190 89 E C 0.328 176.855 176.600 -0.122 0.000 0.979 89 E CA 1.073 57.343 56.400 -0.217 0.000 0.814 89 E CB 0.185 29.630 29.700 -0.425 0.000 0.762 89 E HN 0.824 nan 8.360 nan 0.000 0.460 90 H N -3.507 115.591 119.070 0.047 0.000 2.894 90 H HA 0.571 5.127 4.556 0.001 0.000 0.282 90 H C -1.497 173.741 175.328 -0.150 0.000 1.448 90 H CA -0.779 55.250 56.048 -0.032 0.000 1.158 90 H CB 0.719 30.466 29.762 -0.024 0.000 1.818 90 H HN -0.054 nan 8.280 nan 0.000 0.493 91 A N 1.145 123.924 122.820 -0.069 0.000 2.287 91 A HA 0.465 4.786 4.320 0.001 0.000 0.317 91 A C -0.599 176.961 177.584 -0.040 0.000 1.220 91 A CA -0.652 51.163 52.037 -0.369 0.000 0.835 91 A CB 0.974 19.418 19.000 -0.927 0.000 1.180 91 A HN 0.575 nan 8.150 nan 0.000 0.500 92 E N 1.554 121.809 120.200 0.091 0.000 2.165 92 E HA 0.477 4.827 4.350 0.001 0.000 0.266 92 E C -1.247 175.404 176.600 0.084 0.000 0.889 92 E CA -0.642 55.782 56.400 0.040 0.000 0.756 92 E CB 2.233 31.936 29.700 0.005 0.000 1.131 92 E HN 0.391 nan 8.360 nan 0.000 0.411 93 V N 3.972 123.937 119.914 0.086 0.000 2.347 93 V HA 0.289 4.410 4.120 0.001 0.000 0.280 93 V C -0.240 175.991 176.094 0.229 0.000 1.021 93 V CA -0.762 61.642 62.300 0.174 0.000 0.847 93 V CB 1.344 33.277 31.823 0.183 0.000 0.990 93 V HN 0.393 nan 8.190 nan 0.000 0.444 94 V N 6.579 126.630 119.914 0.228 0.000 2.495 94 V HA 0.765 4.885 4.120 0.001 0.000 0.298 94 V C -0.519 175.777 176.094 0.338 0.000 1.031 94 V CA -0.551 61.856 62.300 0.178 0.000 0.871 94 V CB 1.243 33.123 31.823 0.095 0.000 0.988 94 V HN 0.843 nan 8.190 nan 0.000 0.432 95 F N 0.752 120.777 119.950 0.125 0.000 2.703 95 F HA 0.688 5.216 4.527 0.001 0.000 0.308 95 F C -0.493 175.378 175.800 0.119 0.000 1.126 95 F CA -0.892 57.173 58.000 0.108 0.000 0.959 95 F CB 1.080 40.126 39.000 0.076 0.000 1.297 95 F HN 0.256 nan 8.300 nan 0.000 0.441 96 T N 2.187 116.850 114.554 0.183 0.000 2.869 96 T HA 0.718 5.068 4.350 0.001 0.000 0.295 96 T C -0.160 174.637 174.700 0.162 0.000 0.987 96 T CA 0.188 62.341 62.100 0.089 0.000 1.109 96 T CB 1.030 69.955 68.868 0.096 0.000 0.932 96 T HN 0.952 nan 8.240 nan 0.000 0.518 97 A N 3.194 126.020 122.820 0.010 0.000 2.401 97 A HA 0.688 5.008 4.320 0.001 0.000 0.310 97 A C 0.462 177.994 177.584 -0.087 0.000 1.075 97 A CA -0.917 51.063 52.037 -0.094 0.000 0.746 97 A CB 0.645 19.285 19.000 -0.600 0.000 1.277 97 A HN 0.823 nan 8.150 nan 0.000 0.425 98 N N 0.777 119.528 118.700 0.084 0.000 2.714 98 N HA -0.171 4.569 4.740 0.001 0.000 0.250 98 N C 0.163 175.688 175.510 0.026 0.000 1.117 98 N CA 1.288 54.359 53.050 0.036 0.000 0.719 98 N CB -0.805 37.598 38.487 -0.139 0.000 1.081 98 N HN 0.919 nan 8.380 nan 0.000 0.557 99 D N -1.198 119.236 120.400 0.057 0.000 2.349 99 D HA 0.036 4.676 4.640 0.001 0.000 0.224 99 D C 0.303 176.626 176.300 0.038 0.000 1.029 99 D CA 0.317 54.340 54.000 0.038 0.000 0.879 99 D CB 0.045 40.873 40.800 0.045 0.000 0.906 99 D HN 0.138 nan 8.370 nan 0.000 0.528 100 S N -0.444 115.284 115.700 0.047 0.000 2.952 100 S HA 0.542 5.013 4.470 0.001 0.000 0.251 100 S C 0.455 175.073 174.600 0.030 0.000 1.021 100 S CA -0.153 58.068 58.200 0.035 0.000 1.067 100 S CB 1.282 64.505 63.200 0.037 0.000 1.002 100 S HN 0.724 nan 8.310 nan 0.000 0.574 101 G N 3.077 111.895 108.800 0.031 0.000 2.555 101 G HA2 -0.046 3.915 3.960 0.001 0.000 0.686 101 G HA3 -0.046 3.915 3.960 0.001 0.000 0.686 101 G C -3.412 171.513 174.900 0.042 0.000 1.275 101 G CA -1.249 43.868 45.100 0.028 0.000 0.871 101 G HN 0.048 nan 8.290 nan 0.000 0.603 102 P HA 0.323 nan 4.420 nan 0.000 0.265 102 P C -0.411 176.932 177.300 0.072 0.000 1.193 102 P CA 0.274 63.422 63.100 0.081 0.000 0.765 102 P CB 0.749 32.499 31.700 0.084 0.000 0.823 103 R N 2.615 123.183 120.500 0.113 0.000 2.836 103 R HA 0.473 4.814 4.340 0.001 0.000 0.269 103 R C 0.154 176.436 176.300 -0.029 0.000 1.010 103 R CA -1.062 54.991 56.100 -0.078 0.000 0.930 103 R CB 1.941 32.018 30.300 -0.372 0.000 1.218 103 R HN 0.508 nan 8.270 nan 0.000 0.473 104 R N 1.203 121.609 120.500 -0.156 0.000 2.294 104 R HA 0.395 4.736 4.340 0.001 0.000 0.319 104 R C -0.903 175.287 176.300 -0.182 0.000 0.984 104 R CA -0.392 55.693 56.100 -0.025 0.000 0.861 104 R CB 0.963 31.255 30.300 -0.013 0.000 1.104 104 R HN 0.416 nan 8.270 nan 0.000 0.451 105 Y N 0.447 120.773 120.300 0.043 0.000 2.364 105 Y HA 0.320 4.870 4.550 0.001 0.000 0.340 105 Y C 0.300 176.156 175.900 -0.074 0.000 0.975 105 Y CA -0.695 57.391 58.100 -0.024 0.000 1.089 105 Y CB 2.400 40.857 38.460 -0.005 0.000 1.192 105 Y HN 0.380 nan 8.280 nan 0.000 0.454 106 T N 5.194 119.769 114.554 0.036 0.000 2.815 106 T HA 0.465 4.815 4.350 0.001 0.000 0.289 106 T C -0.600 174.072 174.700 -0.048 0.000 1.000 106 T CA -0.512 61.576 62.100 -0.019 0.000 0.958 106 T CB 0.319 69.169 68.868 -0.031 0.000 0.944 106 T HN 0.267 nan 8.240 nan 0.000 0.442 107 I N 3.553 124.085 120.570 -0.062 0.000 2.307 107 I HA 0.540 4.710 4.170 0.001 0.000 0.289 107 I C 0.556 176.637 176.117 -0.059 0.000 1.021 107 I CA -0.844 60.413 61.300 -0.072 0.000 1.224 107 I CB 0.412 38.376 38.000 -0.059 0.000 1.376 107 I HN 0.634 nan 8.210 nan 0.000 0.470 108 A N 5.685 128.478 122.820 -0.044 0.000 2.325 108 A HA 0.936 5.256 4.320 0.001 0.000 0.333 108 A C -0.333 177.242 177.584 -0.014 0.000 1.155 108 A CA -0.482 51.533 52.037 -0.036 0.000 0.814 108 A CB 1.426 20.410 19.000 -0.027 0.000 1.206 108 A HN 0.812 nan 8.150 nan 0.000 0.482 109 A N 1.131 123.940 122.820 -0.019 0.000 2.455 109 A HA 0.636 4.956 4.320 0.001 0.000 0.300 109 A C -1.441 176.151 177.584 0.013 0.000 1.040 109 A CA -0.389 51.655 52.037 0.012 0.000 0.697 109 A CB 1.226 20.209 19.000 -0.027 0.000 1.265 109 A HN 1.640 nan 8.150 nan 0.000 0.407 110 L N 3.240 124.505 121.223 0.071 0.000 2.305 110 L HA 0.731 5.072 4.340 0.001 0.000 0.284 110 L C -1.283 175.683 176.870 0.161 0.000 1.013 110 L CA -0.275 54.616 54.840 0.084 0.000 0.819 110 L CB 0.904 43.011 42.059 0.080 0.000 1.227 110 L HN 0.606 nan 8.230 nan 0.000 0.417 111 L N 4.274 125.607 121.223 0.183 0.000 2.317 111 L HA 0.731 5.072 4.340 0.001 0.000 0.281 111 L C 0.006 177.238 176.870 0.604 0.000 1.024 111 L CA -0.389 54.675 54.840 0.374 0.000 0.810 111 L CB 1.740 43.971 42.059 0.287 0.000 1.240 111 L HN 0.610 nan 8.230 nan 0.000 0.427 112 S N 1.498 117.544 115.700 0.577 0.000 2.595 112 S HA 0.432 4.902 4.470 0.001 0.000 0.281 112 S C -2.092 172.465 174.600 -0.072 0.000 1.117 112 S CA -0.920 57.456 58.200 0.295 0.000 0.873 112 S CB 2.466 65.759 63.200 0.155 0.000 1.108 112 S HN 0.349 nan 8.310 nan 0.000 0.477 113 P HA -0.083 nan 4.420 nan 0.000 0.216 113 P C 0.208 177.396 177.300 -0.186 0.000 1.150 113 P CA 1.452 64.057 63.100 -0.824 0.000 0.843 113 P CB 0.094 31.436 31.700 -0.596 0.000 0.787 114 H N -2.578 116.449 119.070 -0.072 0.000 2.581 114 H HA 0.509 5.066 4.556 0.001 0.000 0.275 114 H C -0.198 175.245 175.328 0.192 0.000 1.126 114 H CA -0.089 55.995 56.048 0.061 0.000 1.097 114 H CB 0.380 30.084 29.762 -0.097 0.000 1.626 114 H HN -0.084 nan 8.280 nan 0.000 0.565 115 S N 0.249 116.134 115.700 0.309 0.000 2.558 115 S HA 0.481 4.952 4.470 0.001 0.000 0.277 115 S C -2.095 172.630 174.600 0.208 0.000 1.143 115 S CA -0.812 57.513 58.200 0.207 0.000 0.865 115 S CB 0.626 63.886 63.200 0.101 0.000 1.102 115 S HN 0.297 nan 8.310 nan 0.000 0.454 116 Y N 0.121 120.406 120.300 -0.024 0.000 2.571 116 Y HA 0.854 5.404 4.550 0.001 0.000 0.341 116 Y C -0.664 175.230 175.900 -0.010 0.000 1.076 116 Y CA -0.887 57.207 58.100 -0.009 0.000 1.029 116 Y CB 1.247 39.678 38.460 -0.049 0.000 1.308 116 Y HN 0.539 nan 8.280 nan 0.000 0.461 117 S N 1.107 116.908 115.700 0.167 0.000 2.526 117 S HA 0.734 5.205 4.470 0.001 0.000 0.293 117 S C -1.367 173.321 174.600 0.146 0.000 1.092 117 S CA -0.348 57.898 58.200 0.077 0.000 0.980 117 S CB 1.688 64.916 63.200 0.045 0.000 1.048 117 S HN 0.971 nan 8.310 nan 0.000 0.483 118 T N 2.309 116.929 114.554 0.110 0.000 2.921 118 T HA 0.697 5.047 4.350 0.001 0.000 0.297 118 T C -0.927 173.798 174.700 0.042 0.000 1.013 118 T CA -0.378 61.779 62.100 0.096 0.000 0.990 118 T CB 1.118 70.071 68.868 0.140 0.000 1.023 118 T HN 0.846 nan 8.240 nan 0.000 0.447 119 T N 1.308 115.871 114.554 0.015 0.000 2.893 119 T HA 0.845 5.195 4.350 0.001 0.000 0.291 119 T C -0.623 174.057 174.700 -0.033 0.000 1.028 119 T CA -0.910 61.186 62.100 -0.006 0.000 0.995 119 T CB 1.752 70.617 68.868 -0.005 0.000 1.051 119 T HN 0.800 nan 8.240 nan 0.000 0.470 120 A N 2.256 125.047 122.820 -0.049 0.000 2.304 120 A HA 0.708 5.029 4.320 0.001 0.000 0.314 120 A C -0.508 177.040 177.584 -0.060 0.000 1.187 120 A CA -0.783 51.204 52.037 -0.082 0.000 0.810 120 A CB 1.078 19.994 19.000 -0.140 0.000 1.183 120 A HN 0.884 nan 8.150 nan 0.000 0.487 121 V N 3.644 123.523 119.914 -0.059 0.000 2.347 121 V HA 0.398 4.519 4.120 0.001 0.000 0.280 121 V C -0.287 175.747 176.094 -0.101 0.000 1.021 121 V CA -0.412 61.851 62.300 -0.062 0.000 0.847 121 V CB 1.244 33.038 31.823 -0.049 0.000 0.990 121 V HN 0.614 nan 8.190 nan 0.000 0.444 122 V N 4.976 124.809 119.914 -0.135 0.000 2.384 122 V HA 0.734 4.855 4.120 0.001 0.000 0.287 122 V C 0.295 176.271 176.094 -0.197 0.000 1.020 122 V CA -0.246 61.898 62.300 -0.260 0.000 0.850 122 V CB 1.778 33.431 31.823 -0.283 0.000 0.987 122 V HN 1.030 nan 8.190 nan 0.000 0.436 123 T N 1.266 115.694 114.554 -0.211 0.000 2.864 123 T HA 0.595 4.946 4.350 0.001 0.000 0.289 123 T C -0.556 174.067 174.700 -0.127 0.000 1.082 123 T CA -0.957 61.065 62.100 -0.130 0.000 1.009 123 T CB 1.878 70.696 68.868 -0.083 0.000 1.234 123 T HN 0.400 nan 8.240 nan 0.000 0.526 124 N N 1.561 120.215 118.700 -0.076 0.000 2.489 124 N HA 0.679 5.419 4.740 0.001 0.000 0.284 124 N C -2.062 173.430 175.510 -0.030 0.000 1.158 124 N CA -1.248 51.771 53.050 -0.052 0.000 0.965 124 N CB 0.619 39.085 38.487 -0.034 0.000 1.195 124 N HN 0.637 nan 8.380 nan 0.000 0.506 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.102 63.100 0.003 0.000 0.800 125 P CB 0.000 31.712 31.700 0.020 0.000 0.726