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 1g1o_1_B DATA FIRST_RESID 11 DATA SEQUENCE PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS ESSDSHGLTT DATA SEQUENCE EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS GPRRYTIAAL DATA SEQUENCE LSPYSYSTTA VVTN 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.379 177.300 0.131 0.000 1.155 11 P CA 0.000 63.137 63.100 0.062 0.000 0.800 11 P CB 0.000 31.679 31.700 -0.035 0.000 0.726 12 L N 1.254 122.504 121.223 0.045 0.000 2.362 12 L HA 0.776 5.116 4.340 0.000 0.000 0.275 12 L C -1.345 175.563 176.870 0.063 0.000 0.998 12 L CA -0.379 54.538 54.840 0.128 0.000 0.820 12 L CB 1.678 43.796 42.059 0.098 0.000 1.270 12 L HN 0.049 nan 8.230 nan 0.000 0.415 13 M N 5.481 125.121 119.600 0.068 0.000 2.263 13 M HA 0.542 5.022 4.480 0.000 0.000 0.295 13 M C -1.410 174.881 176.300 -0.014 0.000 1.028 13 M CA -0.728 54.571 55.300 -0.001 0.000 0.921 13 M CB 2.288 34.873 32.600 -0.025 0.000 1.601 13 M HN 0.270 nan 8.290 nan 0.000 0.440 14 V N 3.616 123.503 119.914 -0.044 0.000 2.378 14 V HA 0.446 4.566 4.120 0.000 0.000 0.288 14 V C -0.365 175.663 176.094 -0.109 0.000 1.016 14 V CA -0.798 61.469 62.300 -0.055 0.000 0.840 14 V CB 1.647 33.450 31.823 -0.034 0.000 0.994 14 V HN 0.748 nan 8.190 nan 0.000 0.431 15 K N 3.639 123.970 120.400 -0.116 0.000 2.182 15 K HA 0.770 5.090 4.320 0.000 0.000 0.262 15 K C -1.238 175.317 176.600 -0.074 0.000 0.957 15 K CA -0.702 55.490 56.287 -0.158 0.000 0.842 15 K CB 2.485 34.872 32.500 -0.187 0.000 1.099 15 K HN 0.436 nan 8.250 nan 0.000 0.438 16 V N 5.006 124.882 119.914 -0.064 0.000 2.407 16 V HA 0.383 4.503 4.120 0.000 0.000 0.291 16 V C -0.584 175.469 176.094 -0.069 0.000 1.018 16 V CA -0.870 61.374 62.300 -0.095 0.000 0.842 16 V CB 1.071 32.784 31.823 -0.183 0.000 0.996 16 V HN 0.595 nan 8.190 nan 0.000 0.426 17 L N 3.357 124.553 121.223 -0.045 0.000 2.346 17 L HA 0.634 4.974 4.340 0.000 0.000 0.274 17 L C -0.407 176.436 176.870 -0.046 0.000 1.007 17 L CA -0.609 54.216 54.840 -0.024 0.000 0.818 17 L CB 2.050 44.130 42.059 0.035 0.000 1.284 17 L HN 0.490 nan 8.230 nan 0.000 0.424 18 D N 1.768 122.146 120.400 -0.037 0.000 2.347 18 D HA 0.295 4.935 4.640 0.000 0.000 0.235 18 D C 0.638 177.023 176.300 0.141 0.000 1.149 18 D CA -0.226 53.810 54.000 0.060 0.000 0.850 18 D CB 2.098 42.950 40.800 0.086 0.000 1.061 18 D HN 0.628 nan 8.370 nan 0.000 0.487 19 A N 3.351 126.292 122.820 0.202 0.000 2.168 19 A HA -0.026 4.294 4.320 0.000 0.000 0.215 19 A C 1.907 179.591 177.584 0.167 0.000 1.152 19 A CA 0.600 52.734 52.037 0.163 0.000 0.716 19 A CB 0.110 19.207 19.000 0.163 0.000 0.794 19 A HN 0.497 nan 8.150 nan 0.000 0.465 20 V N -0.912 119.143 119.914 0.236 0.000 2.878 20 V HA -0.028 4.092 4.120 0.000 0.000 0.250 20 V C 2.203 178.389 176.094 0.154 0.000 1.075 20 V CA 1.553 63.973 62.300 0.201 0.000 1.096 20 V CB -0.516 31.471 31.823 0.273 0.000 0.724 20 V HN 0.544 nan 8.190 nan 0.000 0.467 21 R N -0.212 120.380 120.500 0.153 0.000 2.373 21 R HA 0.347 4.687 4.340 0.000 0.000 0.221 21 R C 1.409 177.750 176.300 0.068 0.000 0.893 21 R CA 0.597 56.761 56.100 0.106 0.000 1.049 21 R CB 0.724 31.092 30.300 0.114 0.000 1.119 21 R HN 0.452 nan 8.270 nan 0.000 0.535 22 G N 2.144 110.983 108.800 0.065 0.000 2.272 22 G HA2 -0.289 3.671 3.960 0.000 0.000 0.280 22 G HA3 -0.289 3.671 3.960 0.000 0.000 0.280 22 G C -0.163 174.738 174.900 0.001 0.000 1.067 22 G CA 0.586 45.705 45.100 0.030 0.000 0.902 22 G HN 0.439 nan 8.290 nan 0.000 0.500 23 S N -1.840 113.863 115.700 0.005 0.000 2.579 23 S HA 0.837 5.307 4.470 0.000 0.000 0.272 23 S C -3.164 171.415 174.600 -0.036 0.000 1.141 23 S CA -1.632 56.551 58.200 -0.028 0.000 0.843 23 S CB 2.995 66.194 63.200 -0.001 0.000 1.122 23 S HN 0.050 nan 8.310 nan 0.000 0.468 24 P HA 0.313 nan 4.420 nan 0.000 0.265 24 P C -0.909 176.368 177.300 -0.039 0.000 1.193 24 P CA 0.027 63.126 63.100 -0.002 0.000 0.765 24 P CB 0.306 32.045 31.700 0.065 0.000 0.823 25 A N 5.044 127.773 122.820 -0.152 0.000 2.343 25 A HA 0.430 4.750 4.320 0.000 0.000 0.305 25 A C 0.530 178.010 177.584 -0.174 0.000 1.308 25 A CA -0.531 51.297 52.037 -0.348 0.000 0.949 25 A CB -0.908 17.517 19.000 -0.960 0.000 1.148 25 A HN 0.622 nan 8.150 nan 0.000 0.545 26 I N -0.361 120.201 120.570 -0.014 0.000 2.797 26 I HA 0.571 4.741 4.170 0.000 0.000 0.310 26 I C 0.618 176.753 176.117 0.029 0.000 0.990 26 I CA -0.667 60.635 61.300 0.004 0.000 1.228 26 I CB 0.941 38.955 38.000 0.025 0.000 1.406 26 I HN 0.669 nan 8.210 nan 0.000 0.534 27 N N 1.493 120.195 118.700 0.004 0.000 2.741 27 N HA -0.146 4.594 4.740 0.000 0.000 0.250 27 N C -0.981 174.535 175.510 0.011 0.000 1.115 27 N CA 0.809 53.864 53.050 0.008 0.000 0.724 27 N CB -1.010 37.492 38.487 0.024 0.000 1.090 27 N HN 0.509 nan 8.380 nan 0.000 0.558 28 V N 0.583 120.481 119.914 -0.026 0.000 2.432 28 V HA 0.659 4.779 4.120 0.000 0.000 0.275 28 V C 1.019 177.084 176.094 -0.047 0.000 1.043 28 V CA -0.323 61.949 62.300 -0.046 0.000 0.925 28 V CB 1.110 32.841 31.823 -0.153 0.000 0.985 28 V HN 0.396 nan 8.190 nan 0.000 0.466 29 A N 5.441 128.255 122.820 -0.010 0.000 2.409 29 A HA 0.610 4.930 4.320 0.000 0.000 0.262 29 A C -0.365 177.209 177.584 -0.016 0.000 1.113 29 A CA -0.163 51.867 52.037 -0.012 0.000 0.790 29 A CB 0.383 19.442 19.000 0.098 0.000 1.046 29 A HN 0.709 nan 8.150 nan 0.000 0.496 30 V N 4.329 124.164 119.914 -0.132 0.000 2.525 30 V HA 0.369 4.489 4.120 0.000 0.000 0.299 30 V C -1.030 174.911 176.094 -0.254 0.000 1.034 30 V CA -0.492 61.751 62.300 -0.095 0.000 0.863 30 V CB 1.551 33.323 31.823 -0.085 0.000 0.999 30 V HN 0.996 nan 8.190 nan 0.000 0.423 31 H N 2.287 121.337 119.070 -0.033 0.000 2.529 31 H HA 0.726 5.282 4.556 0.000 0.000 0.348 31 H C -0.633 174.566 175.328 -0.215 0.000 1.079 31 H CA -0.558 55.398 56.048 -0.153 0.000 1.198 31 H CB 2.051 31.752 29.762 -0.102 0.000 1.521 31 H HN 0.436 nan 8.280 nan 0.000 0.514 32 V N 4.569 124.348 119.914 -0.225 0.000 2.459 32 V HA 0.430 4.550 4.120 0.000 0.000 0.295 32 V C -0.619 175.327 176.094 -0.246 0.000 1.029 32 V CA -0.660 61.623 62.300 -0.028 0.000 0.874 32 V CB 0.624 32.620 31.823 0.288 0.000 0.985 32 V HN 0.548 nan 8.190 nan 0.000 0.438 33 F N 2.499 122.625 119.950 0.294 0.000 2.618 33 F HA 0.749 5.276 4.527 0.000 0.000 0.332 33 F C 0.169 176.167 175.800 0.330 0.000 1.061 33 F CA -0.948 57.252 58.000 0.332 0.000 0.974 33 F CB 1.873 41.034 39.000 0.269 0.000 1.310 33 F HN 0.314 nan 8.300 nan 0.000 0.491 34 R N 1.531 122.292 120.500 0.434 0.000 2.561 34 R HA 0.371 4.711 4.340 0.000 0.000 0.297 34 R C -1.041 175.214 176.300 -0.075 0.000 0.969 34 R CA -0.865 55.157 56.100 -0.129 0.000 0.879 34 R CB 1.684 31.814 30.300 -0.283 0.000 1.178 34 R HN 0.726 nan 8.270 nan 0.000 0.445 35 K N 2.500 122.613 120.400 -0.479 0.000 2.350 35 K HA 0.223 4.543 4.320 0.000 0.000 0.279 35 K C -0.102 176.166 176.600 -0.554 0.000 1.027 35 K CA 0.475 56.160 56.287 -1.004 0.000 0.969 35 K CB 1.193 33.005 32.500 -1.146 0.000 0.954 35 K HN 0.744 nan 8.250 nan 0.000 0.474 36 A N 2.978 125.499 122.820 -0.498 0.000 2.312 36 A HA 0.489 4.809 4.320 0.000 0.000 0.215 36 A C -0.152 177.279 177.584 -0.255 0.000 1.256 36 A CA 0.595 52.462 52.037 -0.283 0.000 0.966 36 A CB 0.500 19.394 19.000 -0.177 0.000 1.053 36 A HN 0.758 nan 8.150 nan 0.000 0.510 37 A N -0.716 121.907 122.820 -0.328 0.000 2.490 37 A HA 0.489 4.809 4.320 0.000 0.000 0.292 37 A C -1.977 175.438 177.584 -0.282 0.000 1.047 37 A CA -0.682 51.212 52.037 -0.239 0.000 0.632 37 A CB -0.142 18.761 19.000 -0.163 0.000 1.323 37 A HN 0.017 nan 8.150 nan 0.000 0.448 38 D N 2.104 122.391 120.400 -0.188 0.000 2.531 38 D HA 0.153 4.793 4.640 0.000 0.000 0.239 38 D C -0.023 176.185 176.300 -0.153 0.000 1.144 38 D CA 1.799 55.706 54.000 -0.154 0.000 0.869 38 D CB 0.382 41.130 40.800 -0.087 0.000 1.160 38 D HN 0.651 nan 8.370 nan 0.000 0.484 39 D N 2.123 122.436 120.400 -0.145 0.000 3.038 39 D HA -0.208 4.432 4.640 0.000 0.000 0.229 39 D C -1.202 175.026 176.300 -0.120 0.000 1.182 39 D CA 0.895 54.865 54.000 -0.050 0.000 0.852 39 D CB -0.544 40.269 40.800 0.021 0.000 0.932 39 D HN 0.322 nan 8.370 nan 0.000 0.406 40 T N 2.184 116.525 114.554 -0.356 0.000 3.933 40 T HA 0.307 4.657 4.350 0.000 0.000 0.357 40 T C -1.150 173.231 174.700 -0.531 0.000 1.077 40 T CA -0.660 61.281 62.100 -0.264 0.000 1.082 40 T CB 0.390 69.138 68.868 -0.201 0.000 1.158 40 T HN 0.195 nan 8.240 nan 0.000 0.472 41 W N 2.243 123.508 121.300 -0.059 0.000 2.702 41 W HA 0.590 5.250 4.660 0.000 0.000 0.331 41 W C 0.091 176.685 176.519 0.126 0.000 1.049 41 W CA -0.773 56.568 57.345 -0.006 0.000 1.230 41 W CB 1.102 30.487 29.460 -0.126 0.000 1.408 41 W HN 0.367 nan 8.180 nan 0.000 0.492 42 E N 2.923 123.334 120.200 0.351 0.000 2.231 42 E HA 0.345 4.695 4.350 0.000 0.000 0.277 42 E C -2.357 174.494 176.600 0.419 0.000 0.999 42 E CA -2.045 54.535 56.400 0.300 0.000 0.827 42 E CB 1.063 30.860 29.700 0.162 0.000 1.101 42 E HN -0.055 nan 8.360 nan 0.000 0.393 43 P HA 0.025 nan 4.420 nan 0.000 0.271 43 P C -0.321 177.086 177.300 0.179 0.000 1.216 43 P CA 0.141 63.334 63.100 0.154 0.000 0.776 43 P CB 0.338 32.094 31.700 0.094 0.000 0.881 44 F N 3.052 122.986 119.950 -0.027 0.000 2.557 44 F HA 0.610 5.137 4.527 0.000 0.000 0.278 44 F C 0.095 175.870 175.800 -0.041 0.000 1.051 44 F CA 0.601 58.633 58.000 0.054 0.000 1.357 44 F CB 0.325 39.459 39.000 0.223 0.000 1.104 44 F HN 0.405 nan 8.300 nan 0.000 0.654 45 A N -0.376 122.371 122.820 -0.121 0.000 2.549 45 A HA 0.609 4.929 4.320 0.000 0.000 0.291 45 A C -1.082 176.400 177.584 -0.170 0.000 1.034 45 A CA -0.013 51.889 52.037 -0.225 0.000 0.655 45 A CB 0.224 19.026 19.000 -0.331 0.000 1.299 45 A HN 0.625 nan 8.150 nan 0.000 0.427 46 S N -0.845 114.732 115.700 -0.205 0.000 2.643 46 S HA 1.017 5.487 4.470 0.000 0.000 0.270 46 S C -0.030 174.402 174.600 -0.280 0.000 1.166 46 S CA 0.266 58.279 58.200 -0.312 0.000 0.815 46 S CB 0.974 63.933 63.200 -0.401 0.000 1.139 46 S HN 2.882 nan 8.310 nan 0.000 0.472 47 G N 0.326 108.912 108.800 -0.356 0.000 2.351 47 G HA2 0.409 4.369 3.960 0.000 0.000 0.279 47 G HA3 0.409 4.369 3.960 0.000 0.000 0.279 47 G C -2.370 172.414 174.900 -0.193 0.000 1.297 47 G CA -0.909 44.057 45.100 -0.222 0.000 0.886 47 G HN 0.749 nan 8.290 nan 0.000 0.493 48 K N 0.343 120.670 120.400 -0.121 0.000 2.375 48 K HA 0.607 4.927 4.320 0.000 0.000 0.249 48 K C -0.172 176.382 176.600 -0.077 0.000 0.942 48 K CA -0.521 55.712 56.287 -0.088 0.000 0.806 48 K CB 2.035 34.501 32.500 -0.057 0.000 1.227 48 K HN 0.820 nan 8.250 nan 0.000 0.430 49 T N -0.384 114.126 114.554 -0.073 0.000 2.829 49 T HA 0.083 4.433 4.350 0.000 0.000 0.293 49 T C 0.284 174.956 174.700 -0.046 0.000 0.970 49 T CA -0.619 61.439 62.100 -0.070 0.000 1.168 49 T CB 0.056 68.875 68.868 -0.081 0.000 0.911 49 T HN 0.507 nan 8.240 nan 0.000 0.535 50 S N 1.891 117.565 115.700 -0.043 0.000 2.472 50 S HA 0.533 5.003 4.470 0.000 0.000 0.303 50 S C -0.669 173.927 174.600 -0.008 0.000 1.099 50 S CA -1.062 57.122 58.200 -0.026 0.000 1.077 50 S CB 1.803 64.984 63.200 -0.032 0.000 1.031 50 S HN 0.920 nan 8.310 nan 0.000 0.487 51 E N 1.193 121.397 120.200 0.007 0.000 2.183 51 E HA 0.597 4.947 4.350 0.000 0.000 0.271 51 E C -1.348 175.263 176.600 0.018 0.000 0.919 51 E CA -0.586 55.831 56.400 0.028 0.000 0.781 51 E CB 1.480 31.201 29.700 0.036 0.000 1.140 51 E HN 0.663 nan 8.360 nan 0.000 0.402 52 S N 2.929 118.645 115.700 0.026 0.000 2.550 52 S HA 0.291 4.761 4.470 0.000 0.000 0.274 52 S C -0.446 174.168 174.600 0.023 0.000 1.110 52 S CA 0.108 58.318 58.200 0.016 0.000 1.013 52 S CB 0.551 63.755 63.200 0.006 0.000 1.152 52 S HN 0.792 nan 8.310 nan 0.000 0.450 53 S N 3.209 118.920 115.700 0.018 0.000 3.917 53 S HA -0.245 4.225 4.470 0.000 0.000 0.601 53 S C 0.694 175.317 174.600 0.037 0.000 2.206 53 S CA 1.205 59.416 58.200 0.018 0.000 4.167 53 S CB -1.121 62.086 63.200 0.013 0.000 0.372 53 S HN 0.926 nan 8.310 nan 0.000 0.766 54 D N 2.296 122.721 120.400 0.042 0.000 2.392 54 D HA 0.030 4.670 4.640 0.000 0.000 0.228 54 D C 0.495 176.878 176.300 0.138 0.000 1.003 54 D CA 0.838 54.886 54.000 0.080 0.000 0.917 54 D CB -0.449 40.386 40.800 0.058 0.000 0.890 54 D HN 0.532 nan 8.370 nan 0.000 0.532 55 S N 0.832 116.585 115.700 0.089 0.000 2.415 55 S HA 0.170 4.640 4.470 0.000 0.000 0.313 55 S C 0.209 174.857 174.600 0.079 0.000 1.067 55 S CA -0.833 57.397 58.200 0.050 0.000 1.099 55 S CB 0.356 63.558 63.200 0.003 0.000 0.991 55 S HN 0.279 nan 8.310 nan 0.000 0.491 56 H N 1.498 120.553 119.070 -0.026 0.000 2.471 56 H HA 0.608 5.164 4.556 0.000 0.000 0.234 56 H C 0.134 175.436 175.328 -0.043 0.000 1.388 56 H CA -0.605 55.423 56.048 -0.033 0.000 1.198 56 H CB -0.088 29.655 29.762 -0.032 0.000 1.714 56 H HN 0.751 nan 8.280 nan 0.000 0.536 57 G N 0.606 109.295 108.800 -0.185 0.000 2.604 57 G HA2 0.363 4.323 3.960 0.000 0.000 0.242 57 G HA3 0.363 4.323 3.960 0.000 0.000 0.242 57 G C -2.001 172.828 174.900 -0.118 0.000 1.208 57 G CA -0.734 44.256 45.100 -0.183 0.000 0.912 57 G HN 0.292 nan 8.290 nan 0.000 0.502 58 L N 0.924 122.082 121.223 -0.108 0.000 2.372 58 L HA 0.781 5.121 4.340 0.000 0.000 0.274 58 L C -0.585 176.241 176.870 -0.074 0.000 0.988 58 L CA -0.213 54.576 54.840 -0.086 0.000 0.833 58 L CB 1.962 43.971 42.059 -0.084 0.000 1.236 58 L HN 0.456 nan 8.230 nan 0.000 0.410 59 T N 3.265 117.776 114.554 -0.070 0.000 2.758 59 T HA 0.571 4.921 4.350 0.000 0.000 0.285 59 T C -0.074 174.584 174.700 -0.069 0.000 0.981 59 T CA -0.284 61.780 62.100 -0.060 0.000 0.965 59 T CB 0.936 69.771 68.868 -0.056 0.000 0.927 59 T HN 0.775 nan 8.240 nan 0.000 0.448 60 T N 0.024 114.535 114.554 -0.071 0.000 2.928 60 T HA 0.397 4.747 4.350 0.000 0.000 0.284 60 T C 1.200 175.827 174.700 -0.122 0.000 1.008 60 T CA -0.888 61.145 62.100 -0.112 0.000 1.057 60 T CB 1.530 70.321 68.868 -0.128 0.000 1.018 60 T HN 0.685 nan 8.240 nan 0.000 0.493 61 E N 0.523 120.632 120.200 -0.151 0.000 2.250 61 E HA 0.060 4.410 4.350 0.000 0.000 0.192 61 E C -0.140 176.359 176.600 -0.168 0.000 0.986 61 E CA -0.075 56.245 56.400 -0.133 0.000 0.849 61 E CB -0.090 29.540 29.700 -0.117 0.000 0.797 61 E HN 0.658 nan 8.360 nan 0.000 0.482 62 E N 1.953 121.983 120.200 -0.283 0.000 2.442 62 E HA 0.030 4.380 4.350 0.000 0.000 0.262 62 E C -0.342 176.145 176.600 -0.187 0.000 1.004 62 E CA 0.400 56.583 56.400 -0.362 0.000 0.928 62 E CB 0.533 29.684 29.700 -0.915 0.000 0.937 62 E HN 0.141 nan 8.360 nan 0.000 0.446 63 E N 1.867 122.038 120.200 -0.047 0.000 2.231 63 E HA 0.224 4.574 4.350 0.000 0.000 0.277 63 E C -0.473 176.224 176.600 0.161 0.000 0.999 63 E CA -0.514 55.900 56.400 0.024 0.000 0.827 63 E CB 0.876 30.610 29.700 0.058 0.000 1.101 63 E HN 0.342 nan 8.360 nan 0.000 0.393 64 F N 1.219 121.247 119.950 0.129 0.000 2.389 64 F HA 0.128 4.655 4.527 0.000 0.000 0.337 64 F C 0.815 176.653 175.800 0.063 0.000 1.112 64 F CA -0.730 57.190 58.000 -0.133 0.000 1.192 64 F CB 0.865 39.526 39.000 -0.565 0.000 1.185 64 F HN 0.144 nan 8.300 nan 0.000 0.552 65 V N -0.453 119.695 119.914 0.390 0.000 2.975 65 V HA 0.437 4.557 4.120 0.000 0.000 0.318 65 V C -0.183 176.069 176.094 0.264 0.000 1.077 65 V CA -1.214 61.250 62.300 0.272 0.000 1.000 65 V CB 1.565 33.527 31.823 0.230 0.000 1.066 65 V HN 0.801 nan 8.190 nan 0.000 0.452 66 E N 0.633 120.933 120.200 0.167 0.000 2.502 66 E HA 0.448 4.798 4.350 0.000 0.000 0.261 66 E C 0.221 176.883 176.600 0.103 0.000 0.974 66 E CA 1.114 57.589 56.400 0.124 0.000 0.936 66 E CB 0.268 30.016 29.700 0.079 0.000 0.926 66 E HN 1.382 nan 8.360 nan 0.000 0.459 67 G N 2.825 111.666 108.800 0.069 0.000 2.356 67 G HA2 0.087 4.047 3.960 0.000 0.000 0.300 67 G HA3 0.087 4.047 3.960 0.000 0.000 0.300 67 G C -1.215 173.600 174.900 -0.142 0.000 1.331 67 G CA -0.930 44.130 45.100 -0.067 0.000 0.905 67 G HN 0.521 nan 8.290 nan 0.000 0.587 68 I N 0.766 121.158 120.570 -0.297 0.000 2.365 68 I HA 0.485 4.655 4.170 0.000 0.000 0.291 68 I C -0.602 175.232 176.117 -0.471 0.000 1.004 68 I CA -0.495 60.629 61.300 -0.293 0.000 1.311 68 I CB 0.963 38.853 38.000 -0.183 0.000 1.401 68 I HN 0.411 nan 8.210 nan 0.000 0.491 69 Y N 5.104 125.060 120.300 -0.572 0.000 2.524 69 Y HA 0.512 5.062 4.550 0.000 0.000 0.344 69 Y C -0.087 175.586 175.900 -0.379 0.000 1.012 69 Y CA -0.924 56.876 58.100 -0.500 0.000 1.068 69 Y CB 1.801 39.678 38.460 -0.970 0.000 1.249 69 Y HN 0.358 nan 8.280 nan 0.000 0.468 70 K N 1.701 122.135 120.400 0.056 0.000 2.426 70 K HA 0.686 5.006 4.320 0.000 0.000 0.254 70 K C -2.106 174.594 176.600 0.167 0.000 0.936 70 K CA -0.584 55.668 56.287 -0.060 0.000 0.801 70 K CB 1.584 33.702 32.500 -0.638 0.000 1.139 70 K HN 0.542 nan 8.250 nan 0.000 0.424 71 V N 4.302 124.324 119.914 0.181 0.000 2.357 71 V HA 0.267 4.387 4.120 0.000 0.000 0.284 71 V C -0.487 175.642 176.094 0.059 0.000 1.018 71 V CA -0.657 61.748 62.300 0.175 0.000 0.841 71 V CB 1.332 33.271 31.823 0.194 0.000 0.991 71 V HN 0.773 nan 8.190 nan 0.000 0.437 72 E N 5.322 125.577 120.200 0.092 0.000 2.134 72 E HA 0.554 4.904 4.350 0.000 0.000 0.278 72 E C -1.033 175.575 176.600 0.013 0.000 0.959 72 E CA -0.421 55.974 56.400 -0.007 0.000 0.783 72 E CB 2.167 31.936 29.700 0.115 0.000 1.095 72 E HN 0.553 nan 8.360 nan 0.000 0.399 73 I N 2.399 122.916 120.570 -0.087 0.000 2.389 73 I HA 0.095 4.265 4.170 0.000 0.000 0.288 73 I C -0.226 175.873 176.117 -0.029 0.000 0.999 73 I CA -0.752 60.511 61.300 -0.061 0.000 1.129 73 I CB 1.508 39.432 38.000 -0.127 0.000 1.288 73 I HN 0.381 nan 8.210 nan 0.000 0.444 74 D N 4.610 125.029 120.400 0.032 0.000 2.608 74 D HA 0.015 4.655 4.640 0.000 0.000 0.224 74 D C 1.494 177.821 176.300 0.045 0.000 1.123 74 D CA -0.043 53.999 54.000 0.070 0.000 1.030 74 D CB 0.555 41.413 40.800 0.098 0.000 1.093 74 D HN 0.668 nan 8.370 nan 0.000 0.497 75 T N -0.359 114.221 114.554 0.043 0.000 2.904 75 T HA -0.152 4.198 4.350 0.000 0.000 0.267 75 T C 1.791 176.610 174.700 0.199 0.000 1.059 75 T CA 0.707 62.835 62.100 0.047 0.000 1.137 75 T CB -0.058 68.863 68.868 0.089 0.000 0.879 75 T HN 0.272 nan 8.240 nan 0.000 0.467 76 K N 1.112 121.649 120.400 0.227 0.000 2.032 76 K HA -0.102 4.218 4.320 0.000 0.000 0.209 76 K C 2.506 179.220 176.600 0.190 0.000 1.048 76 K CA 1.615 58.050 56.287 0.248 0.000 0.927 76 K CB -0.371 32.218 32.500 0.149 0.000 0.712 76 K HN 0.359 nan 8.250 nan 0.000 0.441 77 S N 0.046 115.820 115.700 0.123 0.000 2.382 77 S HA -0.160 4.310 4.470 0.000 0.000 0.228 77 S C 1.554 176.186 174.600 0.054 0.000 1.027 77 S CA 1.119 59.368 58.200 0.082 0.000 0.991 77 S CB -0.447 62.794 63.200 0.067 0.000 0.823 77 S HN 0.428 nan 8.310 nan 0.000 0.469 78 Y N 0.831 121.064 120.300 -0.112 0.000 2.128 78 Y HA -0.196 4.354 4.550 0.000 0.000 0.284 78 Y C 1.772 177.530 175.900 -0.236 0.000 1.154 78 Y CA 1.333 59.274 58.100 -0.265 0.000 1.149 78 Y CB -0.472 37.681 38.460 -0.511 0.000 0.976 78 Y HN 0.305 nan 8.280 nan 0.000 0.505 79 W N 0.382 121.697 121.300 0.024 0.000 2.453 79 W HA -0.080 4.580 4.660 0.000 0.000 0.289 79 W C 2.268 178.745 176.519 -0.069 0.000 1.215 79 W CA 0.389 57.708 57.345 -0.044 0.000 1.297 79 W CB -0.092 29.408 29.460 0.066 0.000 1.113 79 W HN -0.237 nan 8.180 nan 0.000 0.551 80 K N 0.617 121.128 120.400 0.184 0.000 2.097 80 K HA -0.099 4.221 4.320 0.000 0.000 0.206 80 K C 1.968 178.587 176.600 0.031 0.000 1.049 80 K CA 1.422 57.766 56.287 0.095 0.000 0.933 80 K CB -1.128 31.416 32.500 0.073 0.000 0.717 80 K HN 0.139 nan 8.250 nan 0.000 0.442 81 A N 0.470 123.274 122.820 -0.027 0.000 2.259 81 A HA -0.030 4.290 4.320 0.000 0.000 0.212 81 A C 1.727 179.262 177.584 -0.082 0.000 1.178 81 A CA 0.854 52.849 52.037 -0.070 0.000 0.734 81 A CB -0.387 18.539 19.000 -0.123 0.000 0.774 81 A HN 0.211 nan 8.150 nan 0.000 0.481 82 L N -2.411 118.788 121.223 -0.041 0.000 2.966 82 L HA 0.304 4.644 4.340 0.000 0.000 0.262 82 L C 1.428 178.325 176.870 0.044 0.000 1.165 82 L CA 0.504 55.340 54.840 -0.007 0.000 0.978 82 L CB 0.517 42.590 42.059 0.023 0.000 1.337 82 L HN 0.485 nan 8.230 nan 0.000 0.563 83 G N 1.184 110.012 108.800 0.047 0.000 2.132 83 G HA2 -0.258 3.702 3.960 0.000 0.000 0.234 83 G HA3 -0.258 3.702 3.960 0.000 0.000 0.234 83 G C 0.049 174.985 174.900 0.059 0.000 0.989 83 G CA -0.102 45.025 45.100 0.045 0.000 0.676 83 G HN 0.252 nan 8.290 nan 0.000 0.522 84 I N 1.094 121.719 120.570 0.090 0.000 2.404 84 I HA 0.479 4.649 4.170 0.000 0.000 0.293 84 I C 0.445 176.596 176.117 0.056 0.000 0.992 84 I CA -0.637 60.705 61.300 0.070 0.000 1.149 84 I CB 2.055 40.109 38.000 0.090 0.000 1.315 84 I HN 0.096 nan 8.210 nan 0.000 0.446 85 S N 8.503 124.202 115.700 -0.001 0.000 2.543 85 S HA 0.392 4.862 4.470 0.000 0.000 0.299 85 S C -1.934 172.590 174.600 -0.127 0.000 1.125 85 S CA -1.447 56.740 58.200 -0.021 0.000 1.098 85 S CB 0.002 63.198 63.200 -0.007 0.000 1.063 85 S HN 0.378 nan 8.310 nan 0.000 0.493 86 P HA 0.098 nan 4.420 nan 0.000 0.272 86 P C 0.565 177.720 177.300 -0.242 0.000 1.230 86 P CA -0.514 62.413 63.100 -0.287 0.000 0.788 86 P CB 0.508 32.120 31.700 -0.147 0.000 0.949 87 F N 1.387 121.037 119.950 -0.500 0.000 2.128 87 F HA -0.064 4.463 4.527 0.000 0.000 0.295 87 F C 0.985 176.634 175.800 -0.252 0.000 1.100 87 F CA 1.065 58.818 58.000 -0.411 0.000 1.260 87 F CB -0.663 38.043 39.000 -0.491 0.000 1.009 87 F HN 0.320 nan 8.300 nan 0.000 0.476 88 H N 0.999 120.101 119.070 0.053 0.000 2.690 88 H HA 0.128 4.684 4.556 0.000 0.000 0.314 88 H C 1.231 176.555 175.328 -0.007 0.000 1.069 88 H CA -0.101 55.981 56.048 0.057 0.000 1.436 88 H CB 0.611 30.552 29.762 0.299 0.000 1.462 88 H HN 0.113 nan 8.280 nan 0.000 0.511 89 E N 2.419 122.604 120.200 -0.024 0.000 2.268 89 E HA -0.088 4.262 4.350 0.000 0.000 0.195 89 E C 0.257 176.876 176.600 0.033 0.000 0.995 89 E CA 1.021 57.371 56.400 -0.082 0.000 0.836 89 E CB 0.052 29.604 29.700 -0.247 0.000 0.763 89 E HN 0.913 nan 8.360 nan 0.000 0.491 90 H N -4.313 114.803 119.070 0.076 0.000 2.838 90 H HA 0.566 5.122 4.556 0.000 0.000 0.269 90 H C -1.651 173.635 175.328 -0.070 0.000 1.463 90 H CA -0.831 55.226 56.048 0.016 0.000 1.141 90 H CB 0.769 30.530 29.762 -0.001 0.000 1.821 90 H HN -0.102 nan 8.280 nan 0.000 0.544 91 A N 1.321 124.077 122.820 -0.106 0.000 2.340 91 A HA 0.387 4.707 4.320 0.000 0.000 0.297 91 A C -0.636 176.712 177.584 -0.393 0.000 1.195 91 A CA -0.516 51.230 52.037 -0.485 0.000 0.769 91 A CB 1.428 19.914 19.000 -0.857 0.000 1.163 91 A HN 0.624 nan 8.150 nan 0.000 0.472 92 E N 1.561 121.609 120.200 -0.254 0.000 2.202 92 E HA 0.658 5.008 4.350 0.000 0.000 0.272 92 E C -1.475 175.133 176.600 0.012 0.000 0.951 92 E CA -0.558 55.712 56.400 -0.216 0.000 0.813 92 E CB 1.792 31.355 29.700 -0.229 0.000 1.151 92 E HN 0.376 nan 8.360 nan 0.000 0.398 93 V N 4.285 124.221 119.914 0.036 0.000 2.488 93 V HA 0.245 4.365 4.120 0.000 0.000 0.293 93 V C -0.775 175.457 176.094 0.229 0.000 1.027 93 V CA -0.769 61.617 62.300 0.143 0.000 0.862 93 V CB 1.619 33.517 31.823 0.126 0.000 1.008 93 V HN 0.441 nan 8.190 nan 0.000 0.428 94 V N 6.466 126.510 119.914 0.216 0.000 2.459 94 V HA 0.779 4.899 4.120 0.000 0.000 0.295 94 V C -0.419 175.864 176.094 0.314 0.000 1.029 94 V CA -0.516 61.900 62.300 0.194 0.000 0.874 94 V CB 1.300 33.185 31.823 0.103 0.000 0.985 94 V HN 0.819 nan 8.190 nan 0.000 0.438 95 F N 0.892 120.866 119.950 0.040 0.000 2.741 95 F HA 0.771 5.298 4.527 0.000 0.000 0.313 95 F C -0.569 175.230 175.800 -0.002 0.000 1.153 95 F CA -0.975 57.031 58.000 0.009 0.000 0.931 95 F CB 1.376 40.355 39.000 -0.035 0.000 1.335 95 F HN 0.240 nan 8.300 nan 0.000 0.460 96 T N 1.774 116.372 114.554 0.073 0.000 2.795 96 T HA 0.801 5.151 4.350 0.000 0.000 0.282 96 T C -0.281 174.455 174.700 0.061 0.000 0.980 96 T CA -0.149 61.941 62.100 -0.017 0.000 1.012 96 T CB 1.235 70.125 68.868 0.037 0.000 0.936 96 T HN 0.950 nan 8.240 nan 0.000 0.457 97 A N 2.755 125.528 122.820 -0.078 0.000 2.350 97 A HA 0.718 5.038 4.320 0.000 0.000 0.318 97 A C 0.524 178.147 177.584 0.066 0.000 1.132 97 A CA -0.880 51.095 52.037 -0.103 0.000 0.811 97 A CB 0.331 18.850 19.000 -0.801 0.000 1.313 97 A HN 0.743 nan 8.150 nan 0.000 0.454 98 N N 0.410 119.245 118.700 0.225 0.000 2.666 98 N HA -0.192 4.548 4.740 0.000 0.000 0.248 98 N C 0.429 176.016 175.510 0.128 0.000 1.118 98 N CA 1.460 54.629 53.050 0.199 0.000 0.722 98 N CB -0.746 37.850 38.487 0.183 0.000 1.050 98 N HN 0.772 nan 8.380 nan 0.000 0.550 99 D N -2.120 118.349 120.400 0.116 0.000 2.351 99 D HA -0.013 4.627 4.640 0.000 0.000 0.216 99 D C 0.587 176.927 176.300 0.067 0.000 0.968 99 D CA 0.940 54.987 54.000 0.078 0.000 0.899 99 D CB -0.130 40.711 40.800 0.070 0.000 0.907 99 D HN 0.256 nan 8.370 nan 0.000 0.514 100 S N -1.130 114.615 115.700 0.075 0.000 2.780 100 S HA 0.551 5.021 4.470 0.000 0.000 0.248 100 S C 0.546 175.180 174.600 0.055 0.000 1.036 100 S CA -0.106 58.127 58.200 0.055 0.000 1.061 100 S CB 1.595 64.821 63.200 0.042 0.000 1.037 100 S HN 0.740 nan 8.310 nan 0.000 0.584 101 G N 2.141 110.987 108.800 0.076 0.000 2.355 101 G HA2 0.096 4.056 3.960 0.000 0.000 0.619 101 G HA3 0.096 4.056 3.960 0.000 0.000 0.619 101 G C -3.549 171.411 174.900 0.100 0.000 1.337 101 G CA -1.249 43.896 45.100 0.075 0.000 0.993 101 G HN -0.074 nan 8.290 nan 0.000 0.599 102 P HA 0.261 nan 4.420 nan 0.000 0.260 102 P C -0.154 177.200 177.300 0.089 0.000 1.207 102 P CA 0.394 63.563 63.100 0.116 0.000 0.780 102 P CB 0.282 32.033 31.700 0.085 0.000 0.789 103 R N 2.744 123.323 120.500 0.131 0.000 2.888 103 R HA 0.520 4.860 4.340 0.000 0.000 0.266 103 R C -0.089 176.209 176.300 -0.003 0.000 1.020 103 R CA -1.071 55.009 56.100 -0.032 0.000 0.963 103 R CB 2.040 32.187 30.300 -0.255 0.000 1.197 103 R HN 0.365 nan 8.270 nan 0.000 0.481 104 R N 1.507 121.919 120.500 -0.146 0.000 2.338 104 R HA 0.355 4.695 4.340 0.000 0.000 0.317 104 R C -1.134 175.055 176.300 -0.185 0.000 0.968 104 R CA -0.344 55.740 56.100 -0.027 0.000 0.849 104 R CB 0.677 30.963 30.300 -0.023 0.000 1.128 104 R HN 0.458 nan 8.270 nan 0.000 0.448 105 Y N 1.404 121.750 120.300 0.077 0.000 2.377 105 Y HA 0.343 4.893 4.550 0.000 0.000 0.339 105 Y C -0.021 175.874 175.900 -0.009 0.000 1.011 105 Y CA -0.619 57.489 58.100 0.014 0.000 1.093 105 Y CB 2.621 41.086 38.460 0.008 0.000 1.201 105 Y HN 0.431 nan 8.280 nan 0.000 0.455 106 T N 5.058 119.649 114.554 0.061 0.000 2.864 106 T HA 0.527 4.877 4.350 0.000 0.000 0.299 106 T C -0.466 174.219 174.700 -0.025 0.000 1.011 106 T CA -0.456 61.650 62.100 0.011 0.000 0.975 106 T CB 0.134 68.990 68.868 -0.019 0.000 0.962 106 T HN 0.385 nan 8.240 nan 0.000 0.448 107 I N 2.924 123.472 120.570 -0.037 0.000 2.336 107 I HA 0.647 4.817 4.170 0.000 0.000 0.292 107 I C 0.293 176.384 176.117 -0.043 0.000 0.991 107 I CA -0.834 60.426 61.300 -0.067 0.000 1.227 107 I CB 1.339 39.279 38.000 -0.101 0.000 1.366 107 I HN 0.611 nan 8.210 nan 0.000 0.466 108 A N 5.512 128.317 122.820 -0.026 0.000 2.318 108 A HA 0.888 5.208 4.320 0.000 0.000 0.324 108 A C -0.571 177.025 177.584 0.020 0.000 1.170 108 A CA -0.507 51.527 52.037 -0.005 0.000 0.810 108 A CB 1.288 20.295 19.000 0.011 0.000 1.198 108 A HN 0.771 nan 8.150 nan 0.000 0.484 109 A N 2.017 124.847 122.820 0.017 0.000 2.330 109 A HA 0.655 4.975 4.320 0.000 0.000 0.313 109 A C -1.121 176.495 177.584 0.052 0.000 1.124 109 A CA -0.420 51.647 52.037 0.050 0.000 0.774 109 A CB 0.889 19.877 19.000 -0.019 0.000 1.198 109 A HN 1.444 nan 8.150 nan 0.000 0.465 110 L N 3.822 125.112 121.223 0.112 0.000 2.280 110 L HA 0.678 5.018 4.340 0.000 0.000 0.287 110 L C -1.134 175.842 176.870 0.176 0.000 1.023 110 L CA -0.205 54.701 54.840 0.111 0.000 0.819 110 L CB 0.846 42.964 42.059 0.100 0.000 1.212 110 L HN 0.602 nan 8.230 nan 0.000 0.420 111 L N 4.297 125.634 121.223 0.189 0.000 2.317 111 L HA 0.716 5.056 4.340 0.000 0.000 0.281 111 L C -0.040 177.150 176.870 0.533 0.000 1.024 111 L CA -0.397 54.661 54.840 0.363 0.000 0.810 111 L CB 1.672 43.943 42.059 0.352 0.000 1.240 111 L HN 0.577 nan 8.230 nan 0.000 0.427 112 S N 1.755 117.710 115.700 0.424 0.000 2.570 112 S HA 0.434 4.904 4.470 0.000 0.000 0.286 112 S C -2.054 172.448 174.600 -0.163 0.000 1.099 112 S CA -0.954 57.355 58.200 0.181 0.000 0.913 112 S CB 2.495 65.775 63.200 0.132 0.000 1.085 112 S HN 0.356 nan 8.310 nan 0.000 0.480 113 P HA -0.098 nan 4.420 nan 0.000 0.216 113 P C 0.059 177.144 177.300 -0.358 0.000 1.153 113 P CA 1.479 64.083 63.100 -0.826 0.000 0.858 113 P CB 0.046 31.371 31.700 -0.625 0.000 0.789 114 Y N -1.625 118.637 120.300 -0.065 0.000 2.708 114 Y HA 0.472 5.022 4.550 0.000 0.000 0.287 114 Y C 0.648 176.633 175.900 0.142 0.000 1.145 114 Y CA -0.056 58.068 58.100 0.039 0.000 1.249 114 Y CB 0.443 38.848 38.460 -0.092 0.000 1.152 114 Y HN -0.155 nan 8.280 nan 0.000 0.532 115 S N 0.253 116.152 115.700 0.331 0.000 2.586 115 S HA 0.560 5.030 4.470 0.000 0.000 0.277 115 S C -2.069 172.631 174.600 0.166 0.000 1.131 115 S CA -0.602 57.751 58.200 0.254 0.000 0.848 115 S CB 0.702 63.980 63.200 0.130 0.000 1.091 115 S HN 0.224 nan 8.310 nan 0.000 0.453 116 Y N 0.702 120.958 120.300 -0.075 0.000 2.558 116 Y HA 0.792 5.342 4.550 0.000 0.000 0.333 116 Y C -1.022 174.857 175.900 -0.035 0.000 1.125 116 Y CA -0.340 57.717 58.100 -0.073 0.000 1.039 116 Y CB 1.063 39.416 38.460 -0.178 0.000 1.331 116 Y HN 0.922 nan 8.280 nan 0.000 0.456 117 S N 1.989 117.759 115.700 0.117 0.000 2.548 117 S HA 0.798 5.268 4.470 0.000 0.000 0.286 117 S C -1.259 173.438 174.600 0.160 0.000 1.098 117 S CA -0.454 57.747 58.200 0.001 0.000 0.930 117 S CB 1.982 65.181 63.200 -0.001 0.000 1.070 117 S HN 1.147 nan 8.310 nan 0.000 0.480 118 T N 1.511 116.128 114.554 0.106 0.000 2.886 118 T HA 0.715 5.065 4.350 0.000 0.000 0.292 118 T C -1.076 173.651 174.700 0.045 0.000 1.012 118 T CA -0.186 61.984 62.100 0.118 0.000 0.982 118 T CB 1.475 70.451 68.868 0.180 0.000 1.018 118 T HN 0.799 nan 8.240 nan 0.000 0.451 119 T N 3.025 117.592 114.554 0.023 0.000 2.893 119 T HA 0.809 5.159 4.350 0.000 0.000 0.291 119 T C -0.927 173.756 174.700 -0.029 0.000 1.028 119 T CA -0.682 61.417 62.100 -0.001 0.000 0.995 119 T CB 1.626 70.496 68.868 0.003 0.000 1.051 119 T HN 0.873 nan 8.240 nan 0.000 0.470 120 A N 1.787 124.581 122.820 -0.043 0.000 2.356 120 A HA 0.786 5.106 4.320 0.000 0.000 0.310 120 A C -1.003 176.547 177.584 -0.057 0.000 1.075 120 A CA -0.655 51.340 52.037 -0.071 0.000 0.746 120 A CB 1.165 20.101 19.000 -0.108 0.000 1.221 120 A HN 0.659 nan 8.150 nan 0.000 0.443 121 V N 3.014 122.890 119.914 -0.064 0.000 2.407 121 V HA 0.438 4.558 4.120 0.000 0.000 0.291 121 V C -0.522 175.497 176.094 -0.126 0.000 1.018 121 V CA -0.522 61.735 62.300 -0.072 0.000 0.842 121 V CB 1.389 33.181 31.823 -0.052 0.000 0.996 121 V HN 0.644 nan 8.190 nan 0.000 0.426 122 V N 4.351 124.161 119.914 -0.174 0.000 2.384 122 V HA 0.567 4.687 4.120 0.000 0.000 0.287 122 V C 0.429 176.385 176.094 -0.231 0.000 1.020 122 V CA -0.393 61.709 62.300 -0.330 0.000 0.850 122 V CB 1.902 33.488 31.823 -0.396 0.000 0.987 122 V HN 0.989 nan 8.190 nan 0.000 0.436 123 T N 2.076 116.498 114.554 -0.221 0.000 2.895 123 T HA 0.621 4.971 4.350 0.000 0.000 0.283 123 T C -0.006 174.627 174.700 -0.112 0.000 1.014 123 T CA -0.397 61.624 62.100 -0.132 0.000 1.037 123 T CB 1.610 70.426 68.868 -0.087 0.000 1.006 123 T HN 1.231 nan 8.240 nan 0.000 0.468 124 N N 0.000 118.657 118.700 -0.072 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.022 53.050 -0.047 0.000 0.885 124 N CB 0.000 38.468 38.487 -0.033 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667