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_B 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 0.000 174.889 174.990 -0.168 0.000 1.270 10 C CA 0.000 58.904 59.018 -0.190 0.000 1.963 10 C CB 0.000 27.526 27.740 -0.357 0.000 2.134 11 P HA 0.120 nan 4.420 nan 0.000 0.240 11 P C -0.084 177.004 177.300 -0.354 0.000 1.190 11 P CA 0.589 63.583 63.100 -0.177 0.000 0.781 11 P CB 0.702 32.328 31.700 -0.124 0.000 0.931 12 L N 0.031 120.994 121.223 -0.434 0.000 2.441 12 L HA 0.511 4.851 4.340 0.000 0.000 0.270 12 L C -1.029 175.753 176.870 -0.148 0.000 0.973 12 L CA -0.688 53.928 54.840 -0.374 0.000 0.842 12 L CB 1.716 43.382 42.059 -0.655 0.000 1.239 12 L HN -0.271 nan 8.230 nan 0.000 0.406 13 M N 4.481 124.024 119.600 -0.095 0.000 2.528 13 M HA 0.693 5.173 4.480 0.000 0.000 0.321 13 M C -1.140 175.143 176.300 -0.029 0.000 1.153 13 M CA -0.769 54.482 55.300 -0.081 0.000 0.951 13 M CB 2.407 34.956 32.600 -0.084 0.000 1.705 13 M HN 0.270 nan 8.290 nan 0.000 0.451 14 V N 2.211 122.111 119.914 -0.023 0.000 2.487 14 V HA 0.515 4.635 4.120 0.000 0.000 0.298 14 V C -0.688 175.387 176.094 -0.033 0.000 1.028 14 V CA -0.795 61.500 62.300 -0.007 0.000 0.860 14 V CB 1.850 33.698 31.823 0.041 0.000 0.991 14 V HN 0.738 nan 8.190 nan 0.000 0.427 15 K N 3.962 124.341 120.400 -0.035 0.000 2.376 15 K HA 0.781 5.101 4.320 0.000 0.000 0.257 15 K C -1.671 174.896 176.600 -0.056 0.000 0.939 15 K CA -0.462 55.799 56.287 -0.044 0.000 0.809 15 K CB 2.038 34.518 32.500 -0.033 0.000 1.121 15 K HN 0.496 nan 8.250 nan 0.000 0.425 16 V N 5.664 125.527 119.914 -0.084 0.000 2.540 16 V HA 0.486 4.606 4.120 0.000 0.000 0.302 16 V C -0.392 175.627 176.094 -0.124 0.000 1.035 16 V CA -0.921 61.307 62.300 -0.120 0.000 0.873 16 V CB 1.410 33.116 31.823 -0.195 0.000 0.992 16 V HN 0.695 nan 8.190 nan 0.000 0.428 17 L N 2.957 124.125 121.223 -0.091 0.000 2.333 17 L HA 0.660 5.000 4.340 0.000 0.000 0.269 17 L C -0.788 176.057 176.870 -0.041 0.000 1.010 17 L CA -0.598 54.211 54.840 -0.053 0.000 0.818 17 L CB 2.260 44.320 42.059 0.001 0.000 1.306 17 L HN 0.577 nan 8.230 nan 0.000 0.430 18 D N 1.145 121.551 120.400 0.010 0.000 2.392 18 D HA 0.370 5.010 4.640 0.000 0.000 0.228 18 D C 0.360 176.784 176.300 0.208 0.000 1.074 18 D CA -0.384 53.693 54.000 0.128 0.000 0.838 18 D CB 2.183 43.068 40.800 0.142 0.000 1.067 18 D HN 0.598 nan 8.370 nan 0.000 0.511 19 A N 3.299 126.283 122.820 0.272 0.000 2.208 19 A HA 0.058 4.378 4.320 0.000 0.000 0.209 19 A C 1.817 179.525 177.584 0.207 0.000 1.161 19 A CA 0.320 52.480 52.037 0.204 0.000 0.782 19 A CB 0.157 19.271 19.000 0.189 0.000 0.816 19 A HN 0.476 nan 8.150 nan 0.000 0.477 20 V N -0.501 119.596 119.914 0.305 0.000 2.426 20 V HA -0.067 4.053 4.120 0.000 0.000 0.242 20 V C 2.324 178.536 176.094 0.196 0.000 1.036 20 V CA 1.698 64.150 62.300 0.253 0.000 1.044 20 V CB -0.421 31.622 31.823 0.367 0.000 0.688 20 V HN 0.542 nan 8.190 nan 0.000 0.462 21 R N -0.216 120.412 120.500 0.215 0.000 2.334 21 R HA 0.300 4.641 4.340 0.000 0.000 0.212 21 R C 1.328 177.694 176.300 0.109 0.000 0.897 21 R CA 0.636 56.825 56.100 0.148 0.000 1.056 21 R CB 0.511 30.903 30.300 0.154 0.000 1.046 21 R HN 0.517 nan 8.270 nan 0.000 0.513 22 G N 1.975 110.843 108.800 0.113 0.000 2.256 22 G HA2 -0.288 3.672 3.960 0.000 0.000 0.272 22 G HA3 -0.288 3.672 3.960 0.000 0.000 0.272 22 G C -0.117 174.821 174.900 0.063 0.000 1.076 22 G CA 0.531 45.678 45.100 0.079 0.000 0.882 22 G HN 0.442 nan 8.290 nan 0.000 0.497 23 S N -1.521 114.220 115.700 0.069 0.000 2.661 23 S HA 0.902 5.372 4.470 0.000 0.000 0.285 23 S C -3.032 171.583 174.600 0.024 0.000 1.138 23 S CA -1.563 56.665 58.200 0.047 0.000 0.855 23 S CB 3.057 66.292 63.200 0.058 0.000 1.136 23 S HN 0.080 nan 8.310 nan 0.000 0.484 24 P HA 0.315 nan 4.420 nan 0.000 0.269 24 P C -0.957 176.311 177.300 -0.052 0.000 1.209 24 P CA -0.095 62.986 63.100 -0.032 0.000 0.776 24 P CB 0.214 31.895 31.700 -0.032 0.000 0.876 25 A N 4.292 127.017 122.820 -0.158 0.000 2.343 25 A HA 0.388 4.709 4.320 0.000 0.000 0.305 25 A C 0.174 177.634 177.584 -0.207 0.000 1.308 25 A CA -0.424 51.414 52.037 -0.331 0.000 0.949 25 A CB -0.857 17.664 19.000 -0.799 0.000 1.148 25 A HN 0.456 nan 8.150 nan 0.000 0.545 26 I N 1.848 122.412 120.570 -0.011 0.000 2.488 26 I HA 0.212 4.382 4.170 0.000 0.000 0.299 26 I C 1.203 177.345 176.117 0.042 0.000 0.984 26 I CA -0.419 60.883 61.300 0.004 0.000 1.250 26 I CB 1.042 39.056 38.000 0.023 0.000 1.389 26 I HN 0.914 nan 8.210 nan 0.000 0.488 27 N N 2.030 120.730 118.700 0.000 0.000 2.776 27 N HA -0.148 4.593 4.740 0.000 0.000 0.250 27 N C -0.746 174.777 175.510 0.021 0.000 1.112 27 N CA -0.133 52.925 53.050 0.012 0.000 0.733 27 N CB -0.207 38.298 38.487 0.031 0.000 1.097 27 N HN 0.261 nan 8.380 nan 0.000 0.558 28 V N 1.211 121.106 119.914 -0.032 0.000 2.498 28 V HA 0.534 4.654 4.120 0.000 0.000 0.279 28 V C 0.877 176.944 176.094 -0.045 0.000 1.048 28 V CA -0.146 62.121 62.300 -0.056 0.000 0.967 28 V CB 1.446 33.148 31.823 -0.202 0.000 0.988 28 V HN 0.307 nan 8.190 nan 0.000 0.473 29 A N 5.200 128.015 122.820 -0.008 0.000 2.366 29 A HA 0.654 4.974 4.320 0.000 0.000 0.272 29 A C -0.444 177.129 177.584 -0.018 0.000 1.135 29 A CA -0.264 51.766 52.037 -0.013 0.000 0.804 29 A CB 0.498 19.543 19.000 0.075 0.000 1.064 29 A HN 0.698 nan 8.150 nan 0.000 0.499 30 V N 4.707 124.555 119.914 -0.110 0.000 2.531 30 V HA 0.349 4.470 4.120 0.000 0.000 0.301 30 V C -0.594 175.340 176.094 -0.267 0.000 1.034 30 V CA -0.590 61.664 62.300 -0.077 0.000 0.865 30 V CB 1.541 33.358 31.823 -0.010 0.000 0.995 30 V HN 0.935 nan 8.190 nan 0.000 0.424 31 H N 3.174 122.191 119.070 -0.089 0.000 2.481 31 H HA 0.576 5.133 4.556 0.001 0.000 0.333 31 H C -0.920 174.195 175.328 -0.356 0.000 1.066 31 H CA -0.406 55.482 56.048 -0.266 0.000 1.209 31 H CB 2.385 32.007 29.762 -0.234 0.000 1.445 31 H HN 0.403 nan 8.280 nan 0.000 0.488 32 V N 5.108 124.786 119.914 -0.394 0.000 2.483 32 V HA 0.338 4.458 4.120 0.000 0.000 0.295 32 V C -0.393 175.505 176.094 -0.327 0.000 1.035 32 V CA -0.528 61.645 62.300 -0.213 0.000 0.896 32 V CB 0.958 32.735 31.823 -0.077 0.000 0.986 32 V HN 0.483 nan 8.190 nan 0.000 0.447 33 F N 2.694 122.721 119.950 0.130 0.000 2.563 33 F HA 0.693 5.220 4.527 0.001 0.000 0.316 33 F C 0.148 176.061 175.800 0.190 0.000 1.076 33 F CA -0.768 57.344 58.000 0.185 0.000 0.921 33 F CB 1.970 41.024 39.000 0.090 0.000 1.209 33 F HN 0.299 nan 8.300 nan 0.000 0.462 34 R N 1.727 122.425 120.500 0.330 0.000 2.589 34 R HA 0.413 4.753 4.340 0.000 0.000 0.293 34 R C -0.869 175.402 176.300 -0.049 0.000 0.963 34 R CA -0.981 55.029 56.100 -0.150 0.000 0.905 34 R CB 1.598 31.581 30.300 -0.528 0.000 1.144 34 R HN 0.704 nan 8.270 nan 0.000 0.459 35 K N 2.160 122.336 120.400 -0.374 0.000 2.379 35 K HA 0.249 4.569 4.320 0.000 0.000 0.284 35 K C -1.031 175.301 176.600 -0.447 0.000 1.044 35 K CA 0.029 55.882 56.287 -0.723 0.000 0.974 35 K CB 0.980 32.987 32.500 -0.821 0.000 0.962 35 K HN 0.619 nan 8.250 nan 0.000 0.474 36 A N 3.398 125.985 122.820 -0.388 0.000 2.311 36 A HA 0.607 4.928 4.320 0.000 0.000 0.334 36 A C 1.010 178.455 177.584 -0.231 0.000 1.139 36 A CA -0.086 51.808 52.037 -0.239 0.000 0.830 36 A CB 1.137 20.051 19.000 -0.143 0.000 1.234 36 A HN 0.907 nan 8.150 nan 0.000 0.483 37 A N 0.947 123.668 122.820 -0.165 0.000 1.923 37 A HA -0.275 4.045 4.320 0.000 0.000 0.222 37 A C 1.156 178.653 177.584 -0.146 0.000 1.258 37 A CA 2.525 54.478 52.037 -0.140 0.000 0.670 37 A CB -1.023 17.918 19.000 -0.099 0.000 0.834 37 A HN 0.817 nan 8.150 nan 0.000 0.470 38 D N -0.076 120.242 120.400 -0.137 0.000 2.379 38 D HA 0.120 4.760 4.640 0.000 0.000 0.243 38 D C -0.180 176.018 176.300 -0.171 0.000 1.088 38 D CA 0.862 54.786 54.000 -0.127 0.000 0.925 38 D CB -0.688 40.052 40.800 -0.100 0.000 0.888 38 D HN 0.499 nan 8.370 nan 0.000 0.529 39 D N -0.121 120.137 120.400 -0.237 0.000 2.882 39 D HA -0.153 4.487 4.640 0.000 0.000 0.229 39 D C -0.237 175.831 176.300 -0.387 0.000 1.167 39 D CA 1.375 55.179 54.000 -0.327 0.000 0.759 39 D CB -1.690 38.970 40.800 -0.233 0.000 1.088 39 D HN 0.472 nan 8.370 nan 0.000 0.425 40 T N -3.654 110.692 114.554 -0.346 0.000 2.902 40 T HA 0.563 4.914 4.350 0.000 0.000 0.283 40 T C 0.264 174.731 174.700 -0.388 0.000 1.009 40 T CA -0.921 60.999 62.100 -0.300 0.000 1.051 40 T CB 1.187 69.978 68.868 -0.130 0.000 0.999 40 T HN 0.146 nan 8.240 nan 0.000 0.474 41 W N 1.393 122.623 121.300 -0.117 0.000 2.218 41 W HA 0.451 5.111 4.660 0.000 0.000 0.326 41 W C 0.738 177.261 176.519 0.007 0.000 1.276 41 W CA -0.351 56.927 57.345 -0.112 0.000 1.210 41 W CB 0.635 29.907 29.460 -0.314 0.000 1.143 41 W HN 0.933 nan 8.180 nan 0.000 0.563 42 E N 3.483 123.939 120.200 0.426 0.000 2.256 42 E HA 0.461 4.811 4.350 0.000 0.000 0.268 42 E C -2.712 174.194 176.600 0.511 0.000 0.877 42 E CA -2.622 53.996 56.400 0.364 0.000 0.757 42 E CB 2.015 31.821 29.700 0.177 0.000 1.183 42 E HN -0.026 nan 8.360 nan 0.000 0.418 43 P HA -0.050 nan 4.420 nan 0.000 0.264 43 P C -1.172 176.225 177.300 0.161 0.000 1.179 43 P CA 0.338 63.526 63.100 0.148 0.000 0.763 43 P CB 0.215 31.974 31.700 0.098 0.000 0.806 44 F N 2.776 122.655 119.950 -0.118 0.000 2.455 44 F HA 0.589 5.116 4.527 0.000 0.000 0.278 44 F C -0.293 175.440 175.800 -0.111 0.000 0.887 44 F CA 0.601 58.579 58.000 -0.037 0.000 1.104 44 F CB 0.332 39.379 39.000 0.079 0.000 0.949 44 F HN 0.385 nan 8.300 nan 0.000 0.750 45 A N 0.008 122.658 122.820 -0.284 0.000 2.608 45 A HA 0.695 5.016 4.320 0.000 0.000 0.292 45 A C -1.080 176.252 177.584 -0.422 0.000 1.066 45 A CA 0.134 51.905 52.037 -0.442 0.000 0.676 45 A CB 0.740 19.340 19.000 -0.666 0.000 1.277 45 A HN 0.732 nan 8.150 nan 0.000 0.413 46 S N -0.602 114.948 115.700 -0.250 0.000 2.615 46 S HA 0.970 5.440 4.470 0.000 0.000 0.268 46 S C -0.234 174.328 174.600 -0.063 0.000 1.146 46 S CA 0.116 58.173 58.200 -0.239 0.000 0.818 46 S CB 0.941 63.836 63.200 -0.508 0.000 1.111 46 S HN 2.777 nan 8.310 nan 0.000 0.465 47 G N 0.245 108.970 108.800 -0.126 0.000 2.321 47 G HA2 0.499 4.459 3.960 0.000 0.000 0.296 47 G HA3 0.499 4.459 3.960 0.000 0.000 0.296 47 G C -2.370 172.471 174.900 -0.099 0.000 1.287 47 G CA -0.929 44.121 45.100 -0.083 0.000 0.846 47 G HN 0.728 nan 8.290 nan 0.000 0.508 48 K N 0.642 120.997 120.400 -0.075 0.000 2.221 48 K HA 0.614 4.934 4.320 0.000 0.000 0.258 48 K C 0.382 176.942 176.600 -0.068 0.000 0.944 48 K CA -0.496 55.753 56.287 -0.063 0.000 0.823 48 K CB 1.763 34.237 32.500 -0.042 0.000 1.113 48 K HN 0.805 nan 8.250 nan 0.000 0.431 49 T N -0.491 114.020 114.554 -0.071 0.000 2.932 49 T HA 0.060 4.410 4.350 0.000 0.000 0.312 49 T C 0.742 175.402 174.700 -0.066 0.000 1.071 49 T CA -0.705 61.348 62.100 -0.079 0.000 1.128 49 T CB 0.766 69.575 68.868 -0.099 0.000 0.984 49 T HN 0.560 nan 8.240 nan 0.000 0.549 50 S N 1.745 117.403 115.700 -0.069 0.000 2.632 50 S HA 0.199 4.669 4.470 0.000 0.000 0.267 50 S C 1.190 175.759 174.600 -0.053 0.000 1.193 50 S CA -0.670 57.492 58.200 -0.063 0.000 1.003 50 S CB 0.336 63.489 63.200 -0.079 0.000 1.073 50 S HN 0.831 nan 8.310 nan 0.000 0.553 51 E N 0.457 120.629 120.200 -0.046 0.000 2.418 51 E HA -0.057 4.293 4.350 0.000 0.000 0.197 51 E C 1.361 177.939 176.600 -0.037 0.000 1.026 51 E CA 0.949 57.329 56.400 -0.034 0.000 0.862 51 E CB -0.383 29.300 29.700 -0.028 0.000 0.799 51 E HN 0.670 nan 8.360 nan 0.000 0.518 52 S N -0.086 115.584 115.700 -0.050 0.000 2.577 52 S HA 0.305 4.776 4.470 0.000 0.000 0.219 52 S C 1.515 176.083 174.600 -0.052 0.000 0.962 52 S CA 0.133 58.303 58.200 -0.049 0.000 0.921 52 S CB 0.307 63.472 63.200 -0.059 0.000 0.789 52 S HN 0.407 nan 8.310 nan 0.000 0.497 53 G N 0.480 109.244 108.800 -0.060 0.000 2.148 53 G HA2 -0.247 3.713 3.960 0.000 0.000 0.254 53 G HA3 -0.247 3.713 3.960 0.000 0.000 0.254 53 G C -0.295 174.560 174.900 -0.076 0.000 0.981 53 G CA 0.300 45.353 45.100 -0.078 0.000 0.670 53 G HN 0.623 nan 8.290 nan 0.000 0.528 54 E N -0.749 119.411 120.200 -0.067 0.000 2.191 54 E HA 0.621 4.971 4.350 0.000 0.000 0.274 54 E C -0.568 175.990 176.600 -0.070 0.000 0.948 54 E CA -1.029 55.338 56.400 -0.056 0.000 0.802 54 E CB 1.898 31.580 29.700 -0.031 0.000 1.137 54 E HN 0.126 nan 8.360 nan 0.000 0.397 55 L N 3.831 125.000 121.223 -0.089 0.000 2.280 55 L HA 0.284 4.625 4.340 0.000 0.000 0.287 55 L C -0.689 176.028 176.870 -0.256 0.000 1.023 55 L CA -0.111 54.625 54.840 -0.172 0.000 0.819 55 L CB 0.524 42.481 42.059 -0.170 0.000 1.212 55 L HN 0.621 nan 8.230 nan 0.000 0.420 56 H N 3.204 122.058 119.070 -0.360 0.000 2.850 56 H HA 0.332 4.888 4.556 0.000 0.000 0.297 56 H C 0.288 175.408 175.328 -0.347 0.000 1.508 56 H CA -0.144 55.731 56.048 -0.288 0.000 1.513 56 H CB 1.576 31.231 29.762 -0.178 0.000 1.803 56 H HN 0.751 nan 8.280 nan 0.000 0.830 57 G N 1.313 109.771 108.800 -0.571 0.000 1.969 57 G HA2 -0.282 3.679 3.960 0.000 0.000 0.238 57 G HA3 -0.282 3.679 3.960 0.000 0.000 0.238 57 G C 0.392 175.178 174.900 -0.189 0.000 0.690 57 G CA 1.270 46.172 45.100 -0.329 0.000 0.979 57 G HN 0.757 nan 8.290 nan 0.000 0.375 58 H N 0.645 119.610 119.070 -0.175 0.000 2.368 58 H HA 0.068 4.625 4.556 0.000 0.000 0.303 58 H C 2.110 177.330 175.328 -0.179 0.000 1.043 58 H CA 1.585 57.539 56.048 -0.156 0.000 1.238 58 H CB 0.265 29.956 29.762 -0.118 0.000 1.417 58 H HN 0.583 nan 8.280 nan 0.000 0.548 59 T N -1.269 113.297 114.554 0.019 0.000 2.919 59 T HA 0.392 4.742 4.350 0.000 0.000 0.282 59 T C 0.172 174.885 174.700 0.021 0.000 1.020 59 T CA -0.638 61.438 62.100 -0.039 0.000 0.994 59 T CB 1.766 70.607 68.868 -0.046 0.000 1.180 59 T HN 0.393 nan 8.240 nan 0.000 0.566 60 T N -1.344 113.244 114.554 0.057 0.000 2.862 60 T HA 0.400 4.750 4.350 0.000 0.000 0.276 60 T C 0.986 175.775 174.700 0.148 0.000 0.974 60 T CA -0.901 61.239 62.100 0.067 0.000 0.966 60 T CB 0.816 69.714 68.868 0.049 0.000 1.072 60 T HN 0.639 nan 8.240 nan 0.000 0.538 61 E N 0.149 120.425 120.200 0.125 0.000 2.268 61 E HA -0.135 4.215 4.350 0.000 0.000 0.195 61 E C 1.947 178.654 176.600 0.178 0.000 0.995 61 E CA 0.644 57.148 56.400 0.174 0.000 0.836 61 E CB 0.074 29.849 29.700 0.125 0.000 0.763 61 E HN 0.577 nan 8.360 nan 0.000 0.491 62 E N 1.053 121.336 120.200 0.139 0.000 2.017 62 E HA -0.208 4.142 4.350 0.000 0.000 0.193 62 E C 1.818 178.518 176.600 0.167 0.000 0.997 62 E CA 1.394 57.868 56.400 0.123 0.000 0.804 62 E CB -0.179 29.575 29.700 0.089 0.000 0.757 62 E HN 0.538 nan 8.360 nan 0.000 0.448 63 E N -0.244 120.090 120.200 0.224 0.000 2.442 63 E HA -0.019 4.332 4.350 0.000 0.000 0.195 63 E C 0.509 177.414 176.600 0.508 0.000 1.030 63 E CA -0.250 56.342 56.400 0.320 0.000 0.869 63 E CB -0.215 29.654 29.700 0.280 0.000 0.857 63 E HN 0.001 nan 8.360 nan 0.000 0.505 64 F N 3.863 123.987 119.950 0.289 0.000 2.661 64 F HA 0.104 4.631 4.527 0.000 0.000 0.356 64 F C 0.299 176.161 175.800 0.103 0.000 1.244 64 F CA -1.296 56.816 58.000 0.187 0.000 1.290 64 F CB -0.151 38.902 39.000 0.089 0.000 1.677 64 F HN -0.204 nan 8.300 nan 0.000 0.649 65 V N 0.249 120.134 119.914 -0.049 0.000 3.083 65 V HA 0.338 4.458 4.120 0.000 0.000 0.306 65 V C 0.579 176.548 176.094 -0.207 0.000 1.077 65 V CA -1.216 61.029 62.300 -0.093 0.000 1.073 65 V CB 0.659 32.465 31.823 -0.027 0.000 1.081 65 V HN 0.419 nan 8.190 nan 0.000 0.474 66 E N 0.725 120.850 120.200 -0.126 0.000 2.459 66 E HA 0.444 4.795 4.350 0.000 0.000 0.264 66 E C 0.412 176.923 176.600 -0.148 0.000 1.055 66 E CA 1.198 57.536 56.400 -0.105 0.000 0.957 66 E CB 0.459 30.129 29.700 -0.050 0.000 0.952 66 E HN 1.267 nan 8.360 nan 0.000 0.448 67 G N 0.821 109.528 108.800 -0.156 0.000 2.359 67 G HA2 0.112 4.072 3.960 0.000 0.000 0.293 67 G HA3 0.112 4.072 3.960 0.000 0.000 0.293 67 G C -1.376 173.327 174.900 -0.328 0.000 1.300 67 G CA -1.079 43.836 45.100 -0.309 0.000 0.888 67 G HN 0.399 nan 8.290 nan 0.000 0.541 68 I N 0.924 121.241 120.570 -0.422 0.000 2.321 68 I HA 0.447 4.618 4.170 0.000 0.000 0.291 68 I C -0.730 175.139 176.117 -0.413 0.000 0.998 68 I CA -0.588 60.537 61.300 -0.291 0.000 1.227 68 I CB 1.067 38.978 38.000 -0.149 0.000 1.368 68 I HN 0.386 nan 8.210 nan 0.000 0.466 69 Y N 5.060 125.101 120.300 -0.431 0.000 2.446 69 Y HA 0.488 5.038 4.550 0.000 0.000 0.338 69 Y C 0.073 175.721 175.900 -0.419 0.000 1.055 69 Y CA -0.778 57.035 58.100 -0.477 0.000 1.101 69 Y CB 1.763 39.653 38.460 -0.950 0.000 1.221 69 Y HN 0.399 nan 8.280 nan 0.000 0.460 70 K N 1.905 122.205 120.400 -0.166 0.000 2.426 70 K HA 0.686 5.006 4.320 0.000 0.000 0.254 70 K C -2.061 174.553 176.600 0.023 0.000 0.936 70 K CA -0.586 55.537 56.287 -0.273 0.000 0.801 70 K CB 1.277 33.180 32.500 -0.995 0.000 1.139 70 K HN 0.529 nan 8.250 nan 0.000 0.424 71 V N 3.946 123.930 119.914 0.117 0.000 2.347 71 V HA 0.277 4.397 4.120 0.000 0.000 0.280 71 V C -0.485 175.650 176.094 0.068 0.000 1.021 71 V CA -0.659 61.722 62.300 0.135 0.000 0.847 71 V CB 1.166 33.109 31.823 0.201 0.000 0.990 71 V HN 0.833 nan 8.190 nan 0.000 0.444 72 E N 5.236 125.476 120.200 0.067 0.000 2.145 72 E HA 0.584 4.935 4.350 0.000 0.000 0.270 72 E C -1.248 175.369 176.600 0.028 0.000 0.906 72 E CA -0.585 55.819 56.400 0.006 0.000 0.761 72 E CB 1.316 31.003 29.700 -0.020 0.000 1.116 72 E HN 0.675 nan 8.360 nan 0.000 0.408 73 I N 3.790 124.358 120.570 -0.003 0.000 2.330 73 I HA 0.143 4.313 4.170 0.000 0.000 0.289 73 I C -0.186 175.949 176.117 0.030 0.000 1.001 73 I CA -0.788 60.504 61.300 -0.013 0.000 1.193 73 I CB 1.424 39.371 38.000 -0.087 0.000 1.345 73 I HN 0.519 nan 8.210 nan 0.000 0.461 74 D N 5.011 125.445 120.400 0.056 0.000 2.541 74 D HA -0.008 4.632 4.640 0.000 0.000 0.231 74 D C 1.494 177.837 176.300 0.071 0.000 1.163 74 D CA 0.049 54.106 54.000 0.095 0.000 1.077 74 D CB 0.547 41.412 40.800 0.108 0.000 1.110 74 D HN 0.682 nan 8.370 nan 0.000 0.499 75 T N -0.155 114.449 114.554 0.084 0.000 2.857 75 T HA -0.149 4.201 4.350 0.000 0.000 0.266 75 T C 1.817 176.653 174.700 0.225 0.000 1.048 75 T CA 0.662 62.819 62.100 0.096 0.000 1.139 75 T CB -0.005 68.972 68.868 0.181 0.000 0.874 75 T HN 0.235 nan 8.240 nan 0.000 0.455 76 K N 1.020 121.566 120.400 0.243 0.000 2.032 76 K HA -0.100 4.221 4.320 0.000 0.000 0.209 76 K C 2.599 179.315 176.600 0.194 0.000 1.048 76 K CA 1.633 58.066 56.287 0.244 0.000 0.927 76 K CB -0.373 32.219 32.500 0.153 0.000 0.712 76 K HN 0.361 nan 8.250 nan 0.000 0.441 77 S N -0.018 115.764 115.700 0.137 0.000 2.383 77 S HA -0.152 4.318 4.470 0.000 0.000 0.227 77 S C 1.552 176.195 174.600 0.072 0.000 1.026 77 S CA 1.059 59.317 58.200 0.096 0.000 0.981 77 S CB -0.401 62.849 63.200 0.082 0.000 0.818 77 S HN 0.406 nan 8.310 nan 0.000 0.472 78 Y N 0.981 121.233 120.300 -0.081 0.000 2.114 78 Y HA -0.192 4.359 4.550 0.000 0.000 0.284 78 Y C 1.880 177.673 175.900 -0.179 0.000 1.143 78 Y CA 1.364 59.332 58.100 -0.220 0.000 1.135 78 Y CB -0.654 37.541 38.460 -0.442 0.000 0.980 78 Y HN 0.278 nan 8.280 nan 0.000 0.499 79 W N 0.823 122.141 121.300 0.031 0.000 2.358 79 W HA -0.162 4.498 4.660 0.000 0.000 0.303 79 W C 2.447 178.926 176.519 -0.067 0.000 1.208 79 W CA 1.343 58.664 57.345 -0.039 0.000 1.274 79 W CB -0.250 29.266 29.460 0.093 0.000 1.138 79 W HN -0.075 nan 8.180 nan 0.000 0.515 80 K N 0.192 120.701 120.400 0.181 0.000 2.063 80 K HA -0.165 4.155 4.320 0.000 0.000 0.208 80 K C 2.246 178.863 176.600 0.028 0.000 1.048 80 K CA 1.501 57.846 56.287 0.098 0.000 0.928 80 K CB -0.609 31.940 32.500 0.082 0.000 0.713 80 K HN 0.125 nan 8.250 nan 0.000 0.442 81 A N 1.089 123.888 122.820 -0.034 0.000 2.024 81 A HA -0.117 4.203 4.320 0.000 0.000 0.220 81 A C 1.862 179.393 177.584 -0.089 0.000 1.164 81 A CA 1.247 53.239 52.037 -0.074 0.000 0.643 81 A CB -0.449 18.477 19.000 -0.123 0.000 0.806 81 A HN 0.200 nan 8.150 nan 0.000 0.451 82 L N -1.323 119.835 121.223 -0.109 0.000 2.592 82 L HA 0.211 4.551 4.340 0.000 0.000 0.227 82 L C 1.557 178.449 176.870 0.036 0.000 1.127 82 L CA 0.423 55.231 54.840 -0.052 0.000 0.884 82 L CB -0.267 41.757 42.059 -0.058 0.000 1.065 82 L HN 0.558 nan 8.230 nan 0.000 0.457 83 G N 1.255 110.083 108.800 0.047 0.000 2.160 83 G HA2 -0.277 3.683 3.960 0.000 0.000 0.251 83 G HA3 -0.277 3.683 3.960 0.000 0.000 0.251 83 G C 0.114 175.064 174.900 0.084 0.000 1.008 83 G CA -0.039 45.096 45.100 0.058 0.000 0.724 83 G HN 0.324 nan 8.290 nan 0.000 0.514 84 I N 0.954 121.607 120.570 0.137 0.000 2.378 84 I HA 0.378 4.549 4.170 0.000 0.000 0.291 84 I C 0.584 176.767 176.117 0.110 0.000 0.992 84 I CA -0.674 60.701 61.300 0.124 0.000 1.154 84 I CB 1.949 40.064 38.000 0.191 0.000 1.315 84 I HN 0.134 nan 8.210 nan 0.000 0.448 85 S N 8.698 124.439 115.700 0.067 0.000 2.430 85 S HA 0.354 4.824 4.470 0.000 0.000 0.282 85 S C -2.135 172.492 174.600 0.045 0.000 1.186 85 S CA -1.032 57.215 58.200 0.079 0.000 1.060 85 S CB 0.124 63.383 63.200 0.099 0.000 0.966 85 S HN 0.389 nan 8.310 nan 0.000 0.501 86 P HA 0.311 nan 4.420 nan 0.000 0.285 86 P C 0.145 177.265 177.300 -0.299 0.000 1.280 86 P CA -0.729 62.276 63.100 -0.159 0.000 0.862 86 P CB 0.835 32.585 31.700 0.082 0.000 1.153 87 F N 0.524 120.005 119.950 -0.782 0.000 2.317 87 F HA 0.144 4.671 4.527 0.000 0.000 0.290 87 F C 0.799 176.283 175.800 -0.528 0.000 1.075 87 F CA 0.691 58.138 58.000 -0.923 0.000 1.380 87 F CB -0.477 37.644 39.000 -1.465 0.000 1.093 87 F HN 0.290 nan 8.300 nan 0.000 0.524 88 H N 0.660 119.659 119.070 -0.119 0.000 2.525 88 H HA 0.162 4.718 4.556 0.000 0.000 0.339 88 H C 1.163 176.410 175.328 -0.135 0.000 1.109 88 H CA -0.205 55.774 56.048 -0.116 0.000 1.352 88 H CB 0.862 30.725 29.762 0.168 0.000 1.461 88 H HN 0.033 nan 8.280 nan 0.000 0.533 89 E N 1.875 121.998 120.200 -0.128 0.000 2.106 89 E HA -0.089 4.261 4.350 0.000 0.000 0.192 89 E C 0.405 176.981 176.600 -0.040 0.000 0.984 89 E CA 1.230 57.547 56.400 -0.137 0.000 0.806 89 E CB 0.126 29.683 29.700 -0.237 0.000 0.750 89 E HN 0.774 nan 8.360 nan 0.000 0.458 90 H N -3.557 115.562 119.070 0.082 0.000 2.904 90 H HA 0.602 5.158 4.556 0.000 0.000 0.290 90 H C -1.373 173.910 175.328 -0.075 0.000 1.437 90 H CA -0.711 55.350 56.048 0.021 0.000 1.147 90 H CB 0.686 30.448 29.762 -0.001 0.000 1.824 90 H HN -0.053 nan 8.280 nan 0.000 0.505 91 A N 0.941 123.733 122.820 -0.046 0.000 2.317 91 A HA 0.520 4.840 4.320 0.000 0.000 0.327 91 A C -0.518 177.033 177.584 -0.055 0.000 1.178 91 A CA -0.615 51.169 52.037 -0.421 0.000 0.817 91 A CB 1.025 19.413 19.000 -1.020 0.000 1.189 91 A HN 0.611 nan 8.150 nan 0.000 0.489 92 E N 0.842 121.069 120.200 0.045 0.000 2.222 92 E HA 0.544 4.894 4.350 0.000 0.000 0.267 92 E C -1.447 175.212 176.600 0.098 0.000 0.884 92 E CA -0.646 55.803 56.400 0.082 0.000 0.764 92 E CB 2.397 32.168 29.700 0.119 0.000 1.169 92 E HN 0.366 nan 8.360 nan 0.000 0.413 93 V N 3.596 123.574 119.914 0.108 0.000 2.376 93 V HA 0.320 4.440 4.120 0.000 0.000 0.287 93 V C -0.613 175.639 176.094 0.263 0.000 1.015 93 V CA -0.797 61.619 62.300 0.193 0.000 0.834 93 V CB 1.515 33.452 31.823 0.190 0.000 1.001 93 V HN 0.402 nan 8.190 nan 0.000 0.428 94 V N 6.593 126.655 119.914 0.247 0.000 2.448 94 V HA 0.719 4.839 4.120 0.000 0.000 0.295 94 V C -0.436 175.862 176.094 0.340 0.000 1.025 94 V CA -0.492 61.933 62.300 0.209 0.000 0.859 94 V CB 1.242 33.148 31.823 0.138 0.000 0.988 94 V HN 0.813 nan 8.190 nan 0.000 0.431 95 F N 1.119 121.164 119.950 0.160 0.000 2.685 95 F HA 0.828 5.355 4.527 0.000 0.000 0.315 95 F C -0.367 175.528 175.800 0.159 0.000 1.126 95 F CA -0.980 57.111 58.000 0.153 0.000 0.950 95 F CB 1.589 40.681 39.000 0.153 0.000 1.360 95 F HN 0.215 nan 8.300 nan 0.000 0.469 96 T N 1.684 116.422 114.554 0.306 0.000 2.771 96 T HA 0.679 5.030 4.350 0.000 0.000 0.281 96 T C -0.278 174.594 174.700 0.286 0.000 0.982 96 T CA -0.356 61.846 62.100 0.169 0.000 0.978 96 T CB 1.162 70.103 68.868 0.122 0.000 0.930 96 T HN 0.895 nan 8.240 nan 0.000 0.447 97 A N 4.269 127.174 122.820 0.142 0.000 2.310 97 A HA 0.394 4.714 4.320 0.000 0.000 0.300 97 A C 0.508 178.164 177.584 0.119 0.000 1.269 97 A CA -0.695 51.385 52.037 0.071 0.000 0.909 97 A CB -0.125 18.661 19.000 -0.357 0.000 1.144 97 A HN 0.848 nan 8.150 nan 0.000 0.540 98 N N 3.342 122.189 118.700 0.245 0.000 2.424 98 N HA 0.049 4.790 4.740 0.000 0.000 0.271 98 N C -1.375 174.242 175.510 0.178 0.000 0.985 98 N CA -0.444 52.703 53.050 0.163 0.000 0.921 98 N CB 1.161 39.734 38.487 0.143 0.000 1.149 98 N HN 0.589 nan 8.380 nan 0.000 0.492 99 D N 2.826 123.294 120.400 0.113 0.000 2.344 99 D HA 0.081 4.721 4.640 0.000 0.000 0.253 99 D C -0.372 175.979 176.300 0.085 0.000 1.255 99 D CA 0.363 54.427 54.000 0.107 0.000 0.894 99 D CB 1.049 41.889 40.800 0.066 0.000 1.067 99 D HN 0.526 nan 8.370 nan 0.000 0.492 100 S N 1.371 117.123 115.700 0.087 0.000 3.829 100 S HA 0.297 4.768 4.470 0.000 0.000 0.201 100 S C 0.612 175.240 174.600 0.046 0.000 1.005 100 S CA -0.050 58.184 58.200 0.057 0.000 0.935 100 S CB 0.539 63.768 63.200 0.048 0.000 1.181 100 S HN 0.503 nan 8.310 nan 0.000 0.622 101 G N 2.462 111.285 108.800 0.038 0.000 2.462 101 G HA2 0.531 4.492 3.960 0.000 0.000 0.319 101 G HA3 0.531 4.492 3.960 0.000 0.000 0.319 101 G C -2.906 172.020 174.900 0.044 0.000 1.171 101 G CA -1.394 43.723 45.100 0.029 0.000 0.920 101 G HN 0.227 nan 8.290 nan 0.000 0.499 102 P HA 0.207 nan 4.420 nan 0.000 0.266 102 P C -0.384 176.944 177.300 0.047 0.000 1.419 102 P CA -0.151 62.983 63.100 0.057 0.000 1.112 102 P CB 0.418 32.144 31.700 0.043 0.000 1.438 103 R N 2.702 123.245 120.500 0.071 0.000 2.532 103 R HA 0.449 4.789 4.340 0.000 0.000 0.295 103 R C 0.532 176.864 176.300 0.053 0.000 0.968 103 R CA -0.570 55.533 56.100 0.005 0.000 0.916 103 R CB 1.356 31.596 30.300 -0.100 0.000 1.124 103 R HN 0.304 nan 8.270 nan 0.000 0.463 104 R N 2.086 122.566 120.500 -0.032 0.000 2.368 104 R HA 0.321 4.661 4.340 0.000 0.000 0.302 104 R C -0.869 175.377 176.300 -0.090 0.000 1.002 104 R CA -0.461 55.640 56.100 0.002 0.000 0.929 104 R CB 0.980 31.260 30.300 -0.033 0.000 1.073 104 R HN 0.469 nan 8.270 nan 0.000 0.464 105 Y N 0.540 120.785 120.300 -0.091 0.000 2.331 105 Y HA 0.267 4.817 4.550 0.000 0.000 0.338 105 Y C 0.266 176.079 175.900 -0.147 0.000 0.992 105 Y CA -0.527 57.505 58.100 -0.113 0.000 1.121 105 Y CB 2.140 40.531 38.460 -0.114 0.000 1.184 105 Y HN 0.433 nan 8.280 nan 0.000 0.469 106 T N 5.362 119.903 114.554 -0.021 0.000 2.770 106 T HA 0.451 4.801 4.350 0.000 0.000 0.283 106 T C -0.370 174.295 174.700 -0.059 0.000 0.988 106 T CA -0.517 61.559 62.100 -0.040 0.000 0.957 106 T CB 0.378 69.219 68.868 -0.045 0.000 0.930 106 T HN 0.245 nan 8.240 nan 0.000 0.443 107 I N 3.581 124.114 120.570 -0.061 0.000 2.297 107 I HA 0.474 4.644 4.170 0.000 0.000 0.291 107 I C 0.568 176.662 176.117 -0.039 0.000 1.033 107 I CA -0.901 60.353 61.300 -0.076 0.000 1.253 107 I CB 0.309 38.262 38.000 -0.080 0.000 1.396 107 I HN 0.645 nan 8.210 nan 0.000 0.476 108 A N 5.862 128.664 122.820 -0.030 0.000 2.305 108 A HA 0.887 5.207 4.320 0.000 0.000 0.322 108 A C -0.181 177.405 177.584 0.003 0.000 1.187 108 A CA -0.470 51.558 52.037 -0.016 0.000 0.825 108 A CB 1.125 20.118 19.000 -0.012 0.000 1.164 108 A HN 0.791 nan 8.150 nan 0.000 0.498 109 A N 1.698 124.516 122.820 -0.004 0.000 2.374 109 A HA 0.651 4.972 4.320 0.000 0.000 0.305 109 A C -1.227 176.374 177.584 0.029 0.000 1.053 109 A CA -0.427 51.621 52.037 0.019 0.000 0.726 109 A CB 1.092 20.076 19.000 -0.027 0.000 1.229 109 A HN 1.409 nan 8.150 nan 0.000 0.431 110 L N 3.381 124.658 121.223 0.089 0.000 2.298 110 L HA 0.670 5.010 4.340 0.000 0.000 0.284 110 L C -1.151 175.835 176.870 0.193 0.000 1.013 110 L CA -0.204 54.702 54.840 0.110 0.000 0.824 110 L CB 0.807 42.930 42.059 0.107 0.000 1.221 110 L HN 0.615 nan 8.230 nan 0.000 0.418 111 L N 4.234 125.586 121.223 0.214 0.000 2.317 111 L HA 0.684 5.024 4.340 0.000 0.000 0.281 111 L C 0.021 177.259 176.870 0.613 0.000 1.024 111 L CA -0.394 54.693 54.840 0.411 0.000 0.810 111 L CB 1.737 43.991 42.059 0.325 0.000 1.240 111 L HN 0.587 nan 8.230 nan 0.000 0.427 112 S N 1.701 117.740 115.700 0.565 0.000 2.599 112 S HA 0.449 4.919 4.470 0.000 0.000 0.287 112 S C -2.010 172.566 174.600 -0.040 0.000 1.105 112 S CA -1.000 57.368 58.200 0.280 0.000 0.899 112 S CB 2.435 65.724 63.200 0.149 0.000 1.100 112 S HN 0.356 nan 8.310 nan 0.000 0.482 113 P HA -0.096 nan 4.420 nan 0.000 0.216 113 P C 0.132 177.330 177.300 -0.170 0.000 1.153 113 P CA 1.516 64.154 63.100 -0.770 0.000 0.858 113 P CB 0.063 31.461 31.700 -0.504 0.000 0.789 114 Y N -1.968 118.272 120.300 -0.100 0.000 2.636 114 Y HA 0.458 5.008 4.550 0.000 0.000 0.260 114 Y C 0.670 176.611 175.900 0.068 0.000 1.177 114 Y CA -0.051 58.017 58.100 -0.053 0.000 1.209 114 Y CB 0.543 38.892 38.460 -0.184 0.000 1.166 114 Y HN -0.160 nan 8.280 nan 0.000 0.531 115 S N -0.026 115.857 115.700 0.304 0.000 2.547 115 S HA 0.636 5.106 4.470 0.000 0.000 0.270 115 S C -1.822 172.941 174.600 0.272 0.000 1.150 115 S CA -0.521 57.818 58.200 0.232 0.000 0.850 115 S CB 0.747 64.012 63.200 0.107 0.000 1.118 115 S HN 0.174 nan 8.310 nan 0.000 0.461 116 Y N 0.186 120.550 120.300 0.107 0.000 2.597 116 Y HA 0.843 5.394 4.550 0.000 0.000 0.340 116 Y C -0.596 175.330 175.900 0.043 0.000 1.097 116 Y CA -0.809 57.337 58.100 0.077 0.000 1.037 116 Y CB 1.038 39.525 38.460 0.044 0.000 1.305 116 Y HN 0.688 nan 8.280 nan 0.000 0.463 117 S N 0.880 116.723 115.700 0.238 0.000 2.568 117 S HA 0.838 5.308 4.470 0.000 0.000 0.293 117 S C -1.077 173.648 174.600 0.208 0.000 1.089 117 S CA -0.378 57.913 58.200 0.153 0.000 0.945 117 S CB 2.026 65.272 63.200 0.077 0.000 1.077 117 S HN 1.162 nan 8.310 nan 0.000 0.485 118 T N 1.154 115.803 114.554 0.158 0.000 2.912 118 T HA 0.712 5.063 4.350 0.000 0.000 0.299 118 T C -1.347 173.392 174.700 0.065 0.000 1.052 118 T CA -0.245 61.926 62.100 0.118 0.000 0.996 118 T CB 1.643 70.595 68.868 0.141 0.000 1.070 118 T HN 0.823 nan 8.240 nan 0.000 0.465 119 T N 2.780 117.352 114.554 0.031 0.000 2.912 119 T HA 0.763 5.113 4.350 0.000 0.000 0.299 119 T C -0.823 173.861 174.700 -0.025 0.000 1.052 119 T CA -0.668 61.437 62.100 0.008 0.000 0.996 119 T CB 1.620 70.492 68.868 0.006 0.000 1.070 119 T HN 0.885 nan 8.240 nan 0.000 0.465 120 A N 2.086 124.882 122.820 -0.041 0.000 2.288 120 A HA 0.732 5.053 4.320 0.000 0.000 0.320 120 A C -0.499 177.042 177.584 -0.071 0.000 1.217 120 A CA -0.603 51.387 52.037 -0.079 0.000 0.840 120 A CB 0.580 19.521 19.000 -0.097 0.000 1.179 120 A HN 0.679 nan 8.150 nan 0.000 0.504 121 V N 3.943 123.808 119.914 -0.083 0.000 2.334 121 V HA 0.320 4.440 4.120 0.000 0.000 0.281 121 V C -0.356 175.652 176.094 -0.144 0.000 1.016 121 V CA -0.441 61.807 62.300 -0.088 0.000 0.832 121 V CB 1.219 33.004 31.823 -0.063 0.000 0.999 121 V HN 0.607 nan 8.190 nan 0.000 0.439 122 V N 5.046 124.848 119.914 -0.188 0.000 2.347 122 V HA 0.611 4.732 4.120 0.000 0.000 0.280 122 V C 0.374 176.342 176.094 -0.210 0.000 1.021 122 V CA -0.219 61.890 62.300 -0.317 0.000 0.847 122 V CB 1.767 33.341 31.823 -0.415 0.000 0.990 122 V HN 1.001 nan 8.190 nan 0.000 0.444 123 T N 1.336 115.778 114.554 -0.187 0.000 2.893 123 T HA 0.472 4.823 4.350 0.000 0.000 0.291 123 T C -0.095 174.551 174.700 -0.089 0.000 1.028 123 T CA -0.829 61.205 62.100 -0.111 0.000 0.995 123 T CB 1.743 70.564 68.868 -0.078 0.000 1.051 123 T HN 0.392 nan 8.240 nan 0.000 0.470 124 N N 0.000 118.665 118.700 -0.059 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.029 53.050 -0.035 0.000 0.885 124 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667