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 2g3x_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGSSPFHE 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 0.000 175.027 174.990 0.062 0.000 1.270 10 C CA 0.000 59.051 59.018 0.055 0.000 1.963 10 C CB 0.000 27.790 27.740 0.084 0.000 2.134 11 P HA 0.162 nan 4.420 nan 0.000 0.240 11 P C -0.100 177.255 177.300 0.092 0.000 1.190 11 P CA 0.411 63.609 63.100 0.163 0.000 0.781 11 P CB 0.485 32.378 31.700 0.321 0.000 0.931 12 L N 0.349 121.503 121.223 -0.115 0.000 2.482 12 L HA 0.489 4.829 4.340 0.001 0.000 0.269 12 L C -1.106 175.674 176.870 -0.151 0.000 0.967 12 L CA -0.679 54.042 54.840 -0.198 0.000 0.851 12 L CB 1.605 43.317 42.059 -0.577 0.000 1.242 12 L HN -0.233 nan 8.230 nan 0.000 0.404 13 M N 4.642 124.169 119.600 -0.121 0.000 2.572 13 M HA 0.742 5.222 4.480 0.001 0.000 0.299 13 M C -1.269 174.928 176.300 -0.172 0.000 1.205 13 M CA -1.025 54.151 55.300 -0.206 0.000 0.876 13 M CB 2.554 34.987 32.600 -0.277 0.000 1.728 13 M HN 0.215 nan 8.290 nan 0.000 0.458 14 V N 1.446 121.236 119.914 -0.207 0.000 2.656 14 V HA 0.572 4.692 4.120 0.001 0.000 0.307 14 V C -0.830 175.167 176.094 -0.161 0.000 1.051 14 V CA -0.768 61.442 62.300 -0.150 0.000 0.893 14 V CB 2.252 34.001 31.823 -0.123 0.000 0.999 14 V HN 0.781 nan 8.190 nan 0.000 0.426 15 K N 2.930 123.257 120.400 -0.122 0.000 2.397 15 K HA 0.838 5.159 4.320 0.001 0.000 0.253 15 K C -1.882 174.659 176.600 -0.097 0.000 0.932 15 K CA -0.473 55.752 56.287 -0.104 0.000 0.795 15 K CB 2.241 34.693 32.500 -0.080 0.000 1.159 15 K HN 0.494 nan 8.250 nan 0.000 0.424 16 V N 5.310 125.156 119.914 -0.113 0.000 2.638 16 V HA 0.494 4.615 4.120 0.001 0.000 0.306 16 V C -0.649 175.367 176.094 -0.130 0.000 1.052 16 V CA -0.911 61.306 62.300 -0.139 0.000 0.885 16 V CB 1.625 33.316 31.823 -0.220 0.000 0.999 16 V HN 0.693 nan 8.190 nan 0.000 0.424 17 L N 2.933 124.101 121.223 -0.093 0.000 2.342 17 L HA 0.657 4.998 4.340 0.001 0.000 0.271 17 L C -0.816 176.037 176.870 -0.028 0.000 1.008 17 L CA -0.578 54.233 54.840 -0.049 0.000 0.818 17 L CB 2.262 44.320 42.059 -0.002 0.000 1.296 17 L HN 0.574 nan 8.230 nan 0.000 0.427 18 D N 1.217 121.630 120.400 0.021 0.000 2.392 18 D HA 0.359 4.999 4.640 0.001 0.000 0.228 18 D C 0.386 176.803 176.300 0.195 0.000 1.074 18 D CA -0.329 53.749 54.000 0.129 0.000 0.838 18 D CB 2.236 43.124 40.800 0.147 0.000 1.067 18 D HN 0.612 nan 8.370 nan 0.000 0.511 19 A N 3.290 126.264 122.820 0.257 0.000 2.167 19 A HA 0.029 4.350 4.320 0.001 0.000 0.214 19 A C 1.841 179.547 177.584 0.202 0.000 1.151 19 A CA 0.468 52.624 52.037 0.200 0.000 0.735 19 A CB 0.174 19.283 19.000 0.181 0.000 0.802 19 A HN 0.481 nan 8.150 nan 0.000 0.467 20 V N -0.453 119.635 119.914 0.291 0.000 2.599 20 V HA -0.066 4.054 4.120 0.001 0.000 0.245 20 V C 2.286 178.492 176.094 0.187 0.000 1.046 20 V CA 1.568 64.007 62.300 0.232 0.000 1.065 20 V CB -0.518 31.483 31.823 0.297 0.000 0.703 20 V HN 0.526 nan 8.190 nan 0.000 0.464 21 R N 0.153 120.777 120.500 0.206 0.000 2.308 21 R HA 0.299 4.640 4.340 0.001 0.000 0.202 21 R C 1.353 177.717 176.300 0.107 0.000 0.898 21 R CA 0.624 56.810 56.100 0.144 0.000 1.046 21 R CB 0.366 30.754 30.300 0.147 0.000 1.026 21 R HN 0.498 nan 8.270 nan 0.000 0.512 22 G N 2.335 111.202 108.800 0.110 0.000 2.333 22 G HA2 -0.283 3.677 3.960 0.001 0.000 0.296 22 G HA3 -0.283 3.677 3.960 0.001 0.000 0.296 22 G C -0.136 174.803 174.900 0.065 0.000 1.059 22 G CA 0.584 45.732 45.100 0.079 0.000 1.050 22 G HN 0.468 nan 8.290 nan 0.000 0.508 23 S N -1.355 114.386 115.700 0.068 0.000 2.643 23 S HA 0.885 5.356 4.470 0.001 0.000 0.270 23 S C -3.065 171.554 174.600 0.032 0.000 1.166 23 S CA -0.919 57.311 58.200 0.050 0.000 0.815 23 S CB 2.975 66.210 63.200 0.058 0.000 1.139 23 S HN 0.321 nan 8.310 nan 0.000 0.472 24 P HA 0.393 nan 4.420 nan 0.000 0.274 24 P C -0.906 176.373 177.300 -0.035 0.000 1.231 24 P CA -0.198 62.891 63.100 -0.018 0.000 0.790 24 P CB 0.501 32.193 31.700 -0.013 0.000 0.951 25 A N 3.924 126.664 122.820 -0.134 0.000 2.316 25 A HA 0.444 4.765 4.320 0.001 0.000 0.311 25 A C 0.409 177.882 177.584 -0.185 0.000 1.339 25 A CA -0.653 51.209 52.037 -0.291 0.000 0.960 25 A CB -0.777 17.799 19.000 -0.708 0.000 1.152 25 A HN 0.436 nan 8.150 nan 0.000 0.547 26 I N 2.104 122.672 120.570 -0.004 0.000 2.440 26 I HA 0.185 4.356 4.170 0.001 0.000 0.294 26 I C 0.286 176.429 176.117 0.043 0.000 0.995 26 I CA -0.539 60.770 61.300 0.015 0.000 1.306 26 I CB 0.702 38.727 38.000 0.040 0.000 1.407 26 I HN 0.713 nan 8.210 nan 0.000 0.501 27 N N 2.391 121.092 118.700 0.002 0.000 2.735 27 N HA -0.135 4.606 4.740 0.001 0.000 0.248 27 N C -0.808 174.708 175.510 0.010 0.000 1.083 27 N CA 0.353 53.408 53.050 0.009 0.000 0.703 27 N CB -1.040 37.465 38.487 0.029 0.000 1.005 27 N HN 0.276 nan 8.380 nan 0.000 0.550 28 V N 0.478 120.360 119.914 -0.054 0.000 2.498 28 V HA 0.558 4.678 4.120 0.001 0.000 0.279 28 V C 1.039 177.094 176.094 -0.066 0.000 1.048 28 V CA -0.722 61.526 62.300 -0.086 0.000 0.967 28 V CB 1.576 33.247 31.823 -0.253 0.000 0.988 28 V HN 0.374 nan 8.190 nan 0.000 0.473 29 A N 5.261 128.068 122.820 -0.022 0.000 2.401 29 A HA 0.656 4.977 4.320 0.001 0.000 0.259 29 A C -0.412 177.163 177.584 -0.015 0.000 1.103 29 A CA -0.235 51.792 52.037 -0.017 0.000 0.789 29 A CB 0.533 19.573 19.000 0.066 0.000 1.035 29 A HN 0.707 nan 8.150 nan 0.000 0.491 30 V N 3.617 123.476 119.914 -0.092 0.000 2.638 30 V HA 0.395 4.516 4.120 0.001 0.000 0.306 30 V C -0.981 175.000 176.094 -0.190 0.000 1.052 30 V CA -0.525 61.729 62.300 -0.077 0.000 0.885 30 V CB 1.702 33.461 31.823 -0.106 0.000 0.999 30 V HN 1.004 nan 8.190 nan 0.000 0.424 31 H N 1.949 120.947 119.070 -0.121 0.000 2.538 31 H HA 0.773 5.330 4.556 0.001 0.000 0.353 31 H C -0.711 174.455 175.328 -0.270 0.000 1.109 31 H CA -0.521 55.387 56.048 -0.233 0.000 1.192 31 H CB 2.119 31.761 29.762 -0.201 0.000 1.555 31 H HN 0.439 nan 8.280 nan 0.000 0.518 32 V N 4.302 124.045 119.914 -0.286 0.000 2.540 32 V HA 0.437 4.557 4.120 0.001 0.000 0.302 32 V C -0.829 175.106 176.094 -0.265 0.000 1.035 32 V CA -0.716 61.526 62.300 -0.098 0.000 0.873 32 V CB 0.890 32.795 31.823 0.137 0.000 0.992 32 V HN 0.538 nan 8.190 nan 0.000 0.428 33 F N 2.553 122.619 119.950 0.193 0.000 2.593 33 F HA 0.759 5.286 4.527 0.001 0.000 0.320 33 F C 0.129 176.054 175.800 0.208 0.000 1.060 33 F CA -0.870 57.275 58.000 0.241 0.000 0.940 33 F CB 1.970 41.091 39.000 0.201 0.000 1.268 33 F HN 0.317 nan 8.300 nan 0.000 0.475 34 R N 1.656 122.348 120.500 0.320 0.000 2.561 34 R HA 0.375 4.715 4.340 0.001 0.000 0.297 34 R C -1.081 175.151 176.300 -0.113 0.000 0.969 34 R CA -0.883 55.106 56.100 -0.184 0.000 0.879 34 R CB 1.645 31.638 30.300 -0.511 0.000 1.178 34 R HN 0.725 nan 8.270 nan 0.000 0.445 35 K N 2.636 122.775 120.400 -0.434 0.000 2.368 35 K HA 0.246 4.567 4.320 0.001 0.000 0.282 35 K C -0.548 175.786 176.600 -0.443 0.000 1.035 35 K CA 0.018 55.839 56.287 -0.777 0.000 0.973 35 K CB 0.996 32.868 32.500 -1.046 0.000 0.957 35 K HN 0.658 nan 8.250 nan 0.000 0.474 36 A N 3.180 125.782 122.820 -0.363 0.000 2.242 36 A HA 0.501 4.821 4.320 0.001 0.000 0.304 36 A C 1.050 178.507 177.584 -0.212 0.000 1.100 36 A CA 0.243 52.149 52.037 -0.219 0.000 0.860 36 A CB 0.677 19.594 19.000 -0.139 0.000 1.168 36 A HN 0.909 nan 8.150 nan 0.000 0.503 37 A N 0.048 122.782 122.820 -0.143 0.000 1.940 37 A HA -0.156 4.165 4.320 0.001 0.000 0.219 37 A C 1.284 178.795 177.584 -0.121 0.000 1.176 37 A CA 2.221 54.185 52.037 -0.121 0.000 0.631 37 A CB -0.906 18.044 19.000 -0.082 0.000 0.814 37 A HN 0.898 nan 8.150 nan 0.000 0.446 38 D N -2.233 118.099 120.400 -0.114 0.000 2.352 38 D HA 0.125 4.766 4.640 0.001 0.000 0.232 38 D C 0.336 176.556 176.300 -0.134 0.000 1.055 38 D CA 0.754 54.693 54.000 -0.102 0.000 0.891 38 D CB -0.277 40.479 40.800 -0.074 0.000 0.897 38 D HN 0.441 nan 8.370 nan 0.000 0.529 39 D N -1.580 118.700 120.400 -0.200 0.000 3.006 39 D HA -0.172 4.469 4.640 0.001 0.000 0.205 39 D C -0.455 175.634 176.300 -0.352 0.000 1.075 39 D CA 1.521 55.358 54.000 -0.272 0.000 1.000 39 D CB -1.390 39.303 40.800 -0.177 0.000 1.097 39 D HN 0.507 nan 8.370 nan 0.000 0.426 40 T N -3.056 111.323 114.554 -0.291 0.000 2.902 40 T HA 0.562 4.912 4.350 0.001 0.000 0.280 40 T C 0.074 174.564 174.700 -0.349 0.000 0.992 40 T CA -0.643 61.314 62.100 -0.239 0.000 1.015 40 T CB 0.906 69.724 68.868 -0.083 0.000 1.044 40 T HN 0.215 nan 8.240 nan 0.000 0.520 41 W N 1.100 122.362 121.300 -0.063 0.000 2.332 41 W HA 0.514 5.175 4.660 0.001 0.000 0.306 41 W C 0.341 176.904 176.519 0.072 0.000 1.149 41 W CA -0.517 56.802 57.345 -0.045 0.000 1.271 41 W CB 0.794 30.138 29.460 -0.193 0.000 1.243 41 W HN 0.706 nan 8.180 nan 0.000 0.459 42 E N 5.101 125.486 120.200 0.309 0.000 2.197 42 E HA 0.375 4.726 4.350 0.001 0.000 0.281 42 E C -2.351 174.501 176.600 0.420 0.000 0.995 42 E CA -2.573 53.998 56.400 0.286 0.000 0.808 42 E CB 0.995 30.782 29.700 0.145 0.000 1.093 42 E HN -0.008 nan 8.360 nan 0.000 0.394 43 P HA 0.021 nan 4.420 nan 0.000 0.265 43 P C -0.807 176.600 177.300 0.179 0.000 1.193 43 P CA 0.316 63.535 63.100 0.198 0.000 0.765 43 P CB 0.371 32.149 31.700 0.130 0.000 0.823 44 F N 3.123 123.028 119.950 -0.075 0.000 2.537 44 F HA 0.603 5.131 4.527 0.001 0.000 0.275 44 F C 0.054 175.821 175.800 -0.056 0.000 0.947 44 F CA 0.608 58.609 58.000 0.002 0.000 1.238 44 F CB 0.274 39.345 39.000 0.118 0.000 1.071 44 F HN 0.383 nan 8.300 nan 0.000 0.749 45 A N -0.315 122.414 122.820 -0.153 0.000 2.586 45 A HA 0.666 4.987 4.320 0.001 0.000 0.291 45 A C -1.169 176.271 177.584 -0.240 0.000 1.062 45 A CA 0.068 51.945 52.037 -0.267 0.000 0.666 45 A CB 0.605 19.407 19.000 -0.330 0.000 1.281 45 A HN 0.595 nan 8.150 nan 0.000 0.421 46 S N -0.831 114.712 115.700 -0.262 0.000 2.588 46 S HA 0.972 5.442 4.470 0.001 0.000 0.269 46 S C -0.206 174.235 174.600 -0.264 0.000 1.157 46 S CA 0.023 58.020 58.200 -0.339 0.000 0.824 46 S CB 1.126 63.995 63.200 -0.551 0.000 1.126 46 S HN 2.695 nan 8.310 nan 0.000 0.464 47 G N 0.386 109.027 108.800 -0.265 0.000 2.427 47 G HA2 0.589 4.550 3.960 0.001 0.000 0.306 47 G HA3 0.589 4.550 3.960 0.001 0.000 0.306 47 G C -2.348 172.461 174.900 -0.151 0.000 1.280 47 G CA -0.899 44.094 45.100 -0.177 0.000 0.837 47 G HN 0.736 nan 8.290 nan 0.000 0.482 48 K N 0.316 120.655 120.400 -0.102 0.000 2.422 48 K HA 0.596 4.916 4.320 0.001 0.000 0.251 48 K C -0.104 176.457 176.600 -0.065 0.000 0.933 48 K CA -0.677 55.563 56.287 -0.079 0.000 0.798 48 K CB 2.216 34.683 32.500 -0.055 0.000 1.238 48 K HN 0.826 nan 8.250 nan 0.000 0.428 49 T N -0.873 113.638 114.554 -0.072 0.000 2.900 49 T HA 0.100 4.451 4.350 0.001 0.000 0.307 49 T C 0.809 175.488 174.700 -0.034 0.000 1.065 49 T CA -0.626 61.435 62.100 -0.063 0.000 1.105 49 T CB 0.865 69.676 68.868 -0.096 0.000 0.979 49 T HN 0.578 nan 8.240 nan 0.000 0.544 50 S N 1.523 117.215 115.700 -0.013 0.000 2.632 50 S HA 0.249 4.720 4.470 0.001 0.000 0.267 50 S C 1.091 175.689 174.600 -0.004 0.000 1.193 50 S CA -0.859 57.341 58.200 -0.001 0.000 1.003 50 S CB 0.362 63.574 63.200 0.019 0.000 1.073 50 S HN 0.731 nan 8.310 nan 0.000 0.553 51 E N 0.796 120.996 120.200 0.001 0.000 2.338 51 E HA -0.054 4.297 4.350 0.001 0.000 0.197 51 E C 1.858 178.460 176.600 0.004 0.000 1.007 51 E CA 1.183 57.584 56.400 0.003 0.000 0.849 51 E CB -0.427 29.275 29.700 0.003 0.000 0.774 51 E HN 0.746 nan 8.360 nan 0.000 0.506 52 S N -1.137 114.567 115.700 0.006 0.000 2.556 52 S HA 0.274 4.745 4.470 0.001 0.000 0.216 52 S C 1.506 176.105 174.600 -0.001 0.000 0.970 52 S CA 0.409 58.614 58.200 0.009 0.000 0.912 52 S CB 0.436 63.649 63.200 0.023 0.000 0.790 52 S HN 0.239 nan 8.310 nan 0.000 0.504 53 G N 0.800 109.589 108.800 -0.017 0.000 2.148 53 G HA2 -0.232 3.728 3.960 0.001 0.000 0.254 53 G HA3 -0.232 3.728 3.960 0.001 0.000 0.254 53 G C -0.322 174.544 174.900 -0.057 0.000 0.981 53 G CA 0.240 45.309 45.100 -0.052 0.000 0.670 53 G HN 0.631 nan 8.290 nan 0.000 0.528 54 E N -0.893 119.296 120.200 -0.018 0.000 2.221 54 E HA 0.696 5.047 4.350 0.001 0.000 0.268 54 E C -0.837 175.743 176.600 -0.033 0.000 0.933 54 E CA -1.105 55.274 56.400 -0.036 0.000 0.809 54 E CB 2.289 32.037 29.700 0.080 0.000 1.190 54 E HN 0.209 nan 8.360 nan 0.000 0.406 55 L N 2.651 123.777 121.223 -0.161 0.000 2.372 55 L HA 0.377 4.718 4.340 0.001 0.000 0.273 55 L C -1.578 175.153 176.870 -0.230 0.000 0.989 55 L CA -0.281 54.489 54.840 -0.117 0.000 0.841 55 L CB 0.573 42.558 42.059 -0.124 0.000 1.225 55 L HN 0.550 nan 8.230 nan 0.000 0.414 56 H N 2.597 121.630 119.070 -0.063 0.000 2.693 56 H HA 0.756 5.313 4.556 0.001 0.000 0.348 56 H C 0.842 176.129 175.328 -0.069 0.000 1.222 56 H CA -0.238 55.774 56.048 -0.060 0.000 1.270 56 H CB 1.648 31.383 29.762 -0.046 0.000 1.798 56 H HN 0.738 nan 8.280 nan 0.000 0.592 57 G N 0.208 109.050 108.800 0.070 0.000 2.198 57 G HA2 -0.285 3.676 3.960 0.001 0.000 0.260 57 G HA3 -0.285 3.676 3.960 0.001 0.000 0.260 57 G C 0.775 175.638 174.900 -0.062 0.000 1.025 57 G CA 0.660 45.758 45.100 -0.003 0.000 0.769 57 G HN 0.520 nan 8.290 nan 0.000 0.507 58 L N -1.249 119.918 121.223 -0.093 0.000 2.109 58 L HA 0.207 4.548 4.340 0.001 0.000 0.207 58 L C 1.742 178.500 176.870 -0.186 0.000 1.086 58 L CA 1.923 56.678 54.840 -0.143 0.000 0.760 58 L CB 0.044 42.014 42.059 -0.148 0.000 0.910 58 L HN 0.485 nan 8.230 nan 0.000 0.437 59 T N -2.400 112.060 114.554 -0.155 0.000 2.671 59 T HA 0.413 4.763 4.350 0.001 0.000 0.300 59 T C -0.913 173.757 174.700 -0.050 0.000 1.238 59 T CA -0.155 61.856 62.100 -0.149 0.000 1.020 59 T CB 1.619 70.404 68.868 -0.139 0.000 1.503 59 T HN 0.149 nan 8.240 nan 0.000 0.497 60 T N -1.224 113.340 114.554 0.018 0.000 2.930 60 T HA 0.480 4.830 4.350 0.001 0.000 0.290 60 T C 1.243 176.036 174.700 0.154 0.000 1.052 60 T CA -0.076 62.062 62.100 0.063 0.000 1.017 60 T CB 1.656 70.549 68.868 0.042 0.000 1.137 60 T HN 0.800 nan 8.240 nan 0.000 0.511 61 E N 0.845 121.132 120.200 0.145 0.000 2.085 61 E HA -0.260 4.090 4.350 0.001 0.000 0.194 61 E C 1.474 178.182 176.600 0.180 0.000 0.994 61 E CA 1.551 58.060 56.400 0.182 0.000 0.801 61 E CB -0.357 29.418 29.700 0.124 0.000 0.743 61 E HN 0.829 nan 8.360 nan 0.000 0.453 62 E N 0.604 120.885 120.200 0.134 0.000 2.106 62 E HA -0.145 4.206 4.350 0.001 0.000 0.192 62 E C 2.136 178.834 176.600 0.163 0.000 0.984 62 E CA 0.932 57.404 56.400 0.120 0.000 0.806 62 E CB 0.049 29.797 29.700 0.080 0.000 0.750 62 E HN 0.292 nan 8.360 nan 0.000 0.458 63 E N 0.146 120.463 120.200 0.195 0.000 2.216 63 E HA -0.075 4.275 4.350 0.001 0.000 0.192 63 E C 0.376 177.292 176.600 0.527 0.000 0.988 63 E CA 0.232 56.792 56.400 0.266 0.000 0.834 63 E CB -0.014 29.767 29.700 0.135 0.000 0.772 63 E HN 0.095 nan 8.360 nan 0.000 0.479 64 F N 3.161 123.295 119.950 0.307 0.000 2.661 64 F HA 0.075 4.603 4.527 0.000 0.000 0.356 64 F C 0.413 176.303 175.800 0.151 0.000 1.244 64 F CA -1.328 56.838 58.000 0.278 0.000 1.290 64 F CB -0.727 38.370 39.000 0.161 0.000 1.677 64 F HN -0.344 nan 8.300 nan 0.000 0.649 65 V N 1.125 121.159 119.914 0.199 0.000 3.441 65 V HA 0.334 4.454 4.120 0.001 0.000 0.300 65 V C 0.552 176.602 176.094 -0.073 0.000 1.062 65 V CA -1.096 61.227 62.300 0.037 0.000 1.064 65 V CB 0.606 32.480 31.823 0.084 0.000 1.197 65 V HN 0.515 nan 8.190 nan 0.000 0.451 66 E N 0.080 120.241 120.200 -0.066 0.000 2.415 66 E HA 0.490 4.840 4.350 0.001 0.000 0.262 66 E C 0.129 176.706 176.600 -0.039 0.000 1.038 66 E CA 0.743 57.103 56.400 -0.066 0.000 0.921 66 E CB 0.467 30.140 29.700 -0.045 0.000 0.950 66 E HN 1.286 nan 8.360 nan 0.000 0.438 67 G N 2.470 111.256 108.800 -0.024 0.000 2.324 67 G HA2 0.162 4.123 3.960 0.001 0.000 0.293 67 G HA3 0.162 4.123 3.960 0.001 0.000 0.293 67 G C -1.381 173.421 174.900 -0.162 0.000 1.297 67 G CA -0.932 44.071 45.100 -0.162 0.000 0.853 67 G HN 0.508 nan 8.290 nan 0.000 0.535 68 I N 1.031 121.414 120.570 -0.312 0.000 2.321 68 I HA 0.444 4.614 4.170 0.001 0.000 0.291 68 I C -0.789 175.142 176.117 -0.310 0.000 0.998 68 I CA -0.571 60.608 61.300 -0.202 0.000 1.227 68 I CB 1.034 38.949 38.000 -0.140 0.000 1.368 68 I HN 0.375 nan 8.210 nan 0.000 0.466 69 Y N 5.142 125.243 120.300 -0.331 0.000 2.487 69 Y HA 0.501 5.052 4.550 0.000 0.000 0.337 69 Y C 0.060 175.763 175.900 -0.329 0.000 1.076 69 Y CA -0.856 57.043 58.100 -0.335 0.000 1.115 69 Y CB 1.731 39.795 38.460 -0.660 0.000 1.235 69 Y HN 0.375 nan 8.280 nan 0.000 0.468 70 K N 1.769 122.167 120.400 -0.002 0.000 2.463 70 K HA 0.666 4.987 4.320 0.001 0.000 0.255 70 K C -2.120 174.517 176.600 0.062 0.000 0.942 70 K CA -0.539 55.659 56.287 -0.150 0.000 0.814 70 K CB 1.344 33.434 32.500 -0.684 0.000 1.122 70 K HN 0.538 nan 8.250 nan 0.000 0.425 71 V N 4.221 124.197 119.914 0.103 0.000 2.370 71 V HA 0.293 4.413 4.120 0.001 0.000 0.283 71 V C -0.584 175.511 176.094 0.002 0.000 1.023 71 V CA -0.628 61.739 62.300 0.111 0.000 0.857 71 V CB 1.382 33.317 31.823 0.187 0.000 0.985 71 V HN 0.799 nan 8.190 nan 0.000 0.443 72 E N 4.617 124.802 120.200 -0.025 0.000 2.145 72 E HA 0.516 4.866 4.350 0.001 0.000 0.270 72 E C -1.342 175.187 176.600 -0.118 0.000 0.906 72 E CA -0.727 55.551 56.400 -0.203 0.000 0.761 72 E CB 2.189 31.709 29.700 -0.301 0.000 1.116 72 E HN 0.465 nan 8.360 nan 0.000 0.408 73 I N 2.956 123.438 120.570 -0.147 0.000 2.339 73 I HA 0.078 4.249 4.170 0.001 0.000 0.290 73 I C -0.243 175.853 176.117 -0.035 0.000 0.994 73 I CA -0.576 60.669 61.300 -0.091 0.000 1.191 73 I CB 1.110 39.026 38.000 -0.140 0.000 1.343 73 I HN 0.300 nan 8.210 nan 0.000 0.458 74 D N 5.344 125.757 120.400 0.022 0.000 2.508 74 D HA 0.043 4.684 4.640 0.001 0.000 0.224 74 D C 1.504 177.844 176.300 0.068 0.000 1.171 74 D CA 0.175 54.225 54.000 0.085 0.000 1.006 74 D CB 0.520 41.384 40.800 0.106 0.000 1.073 74 D HN 0.661 nan 8.370 nan 0.000 0.513 75 T N -1.256 113.348 114.554 0.082 0.000 2.904 75 T HA -0.151 4.200 4.350 0.001 0.000 0.267 75 T C 1.723 176.569 174.700 0.244 0.000 1.059 75 T CA 0.534 62.697 62.100 0.106 0.000 1.137 75 T CB 0.262 69.233 68.868 0.171 0.000 0.879 75 T HN 0.208 nan 8.240 nan 0.000 0.467 76 K N 1.002 121.536 120.400 0.224 0.000 2.026 76 K HA -0.103 4.217 4.320 0.001 0.000 0.208 76 K C 2.682 179.387 176.600 0.176 0.000 1.048 76 K CA 1.506 57.921 56.287 0.214 0.000 0.929 76 K CB -0.515 32.050 32.500 0.107 0.000 0.713 76 K HN 0.338 nan 8.250 nan 0.000 0.439 77 S N -0.455 115.321 115.700 0.126 0.000 2.382 77 S HA -0.199 4.271 4.470 0.001 0.000 0.228 77 S C 1.848 176.499 174.600 0.084 0.000 1.027 77 S CA 1.197 59.452 58.200 0.093 0.000 0.991 77 S CB -0.483 62.765 63.200 0.080 0.000 0.823 77 S HN 0.528 nan 8.310 nan 0.000 0.469 78 Y N 0.464 120.726 120.300 -0.064 0.000 2.114 78 Y HA -0.129 4.422 4.550 0.001 0.000 0.284 78 Y C 1.837 177.646 175.900 -0.152 0.000 1.143 78 Y CA 1.894 59.882 58.100 -0.186 0.000 1.135 78 Y CB -0.825 37.406 38.460 -0.381 0.000 0.980 78 Y HN 0.387 nan 8.280 nan 0.000 0.499 79 W N 0.828 122.130 121.300 0.003 0.000 2.358 79 W HA -0.129 4.531 4.660 0.001 0.000 0.303 79 W C 2.448 178.910 176.519 -0.095 0.000 1.208 79 W CA 1.264 58.560 57.345 -0.082 0.000 1.274 79 W CB -0.183 29.312 29.460 0.059 0.000 1.138 79 W HN -0.095 nan 8.180 nan 0.000 0.515 80 K N 0.017 120.521 120.400 0.173 0.000 2.147 80 K HA -0.104 4.216 4.320 0.001 0.000 0.205 80 K C 2.122 178.736 176.600 0.024 0.000 1.049 80 K CA 1.258 57.599 56.287 0.090 0.000 0.936 80 K CB -0.427 32.117 32.500 0.074 0.000 0.722 80 K HN 0.094 nan 8.250 nan 0.000 0.446 81 A N 0.673 123.475 122.820 -0.029 0.000 2.172 81 A HA -0.029 4.291 4.320 0.001 0.000 0.216 81 A C 1.620 179.151 177.584 -0.088 0.000 1.154 81 A CA 0.926 52.927 52.037 -0.060 0.000 0.701 81 A CB -0.198 18.754 19.000 -0.081 0.000 0.789 81 A HN 0.180 nan 8.150 nan 0.000 0.465 82 L N -1.779 119.384 121.223 -0.100 0.000 2.728 82 L HA 0.292 4.633 4.340 0.001 0.000 0.238 82 L C 1.443 178.322 176.870 0.016 0.000 1.143 82 L CA 0.454 55.251 54.840 -0.072 0.000 0.937 82 L CB 0.214 42.192 42.059 -0.136 0.000 1.225 82 L HN 0.499 nan 8.230 nan 0.000 0.507 83 G N -0.096 108.722 108.800 0.030 0.000 2.141 83 G HA2 -0.249 3.712 3.960 0.001 0.000 0.242 83 G HA3 -0.249 3.712 3.960 0.001 0.000 0.242 83 G C 0.175 175.113 174.900 0.063 0.000 0.982 83 G CA 0.292 45.417 45.100 0.042 0.000 0.662 83 G HN 0.318 nan 8.290 nan 0.000 0.527 84 S N -0.682 115.080 115.700 0.104 0.000 2.651 84 S HA 0.709 5.180 4.470 0.001 0.000 0.291 84 S C 0.278 174.925 174.600 0.078 0.000 1.141 84 S CA 0.200 58.455 58.200 0.092 0.000 1.027 84 S CB 1.869 65.141 63.200 0.121 0.000 1.043 84 S HN 0.685 nan 8.310 nan 0.000 0.530 85 S N 3.313 119.032 115.700 0.033 0.000 2.475 85 S HA 0.391 4.861 4.470 0.001 0.000 0.249 85 S C -2.234 172.334 174.600 -0.053 0.000 1.298 85 S CA -1.585 56.626 58.200 0.018 0.000 1.125 85 S CB -0.210 63.010 63.200 0.033 0.000 1.054 85 S HN 0.508 nan 8.310 nan 0.000 0.484 86 P HA 0.164 nan 4.420 nan 0.000 0.272 86 P C 0.380 177.495 177.300 -0.307 0.000 1.240 86 P CA -0.529 62.437 63.100 -0.222 0.000 0.791 86 P CB 0.574 32.284 31.700 0.016 0.000 0.978 87 F N 0.631 120.173 119.950 -0.680 0.000 2.220 87 F HA 0.068 4.595 4.527 0.001 0.000 0.290 87 F C 1.100 176.638 175.800 -0.437 0.000 1.080 87 F CA 0.751 58.318 58.000 -0.722 0.000 1.318 87 F CB -0.559 37.784 39.000 -1.094 0.000 1.063 87 F HN 0.305 nan 8.300 nan 0.000 0.498 88 H N 0.326 119.356 119.070 -0.066 0.000 2.547 88 H HA 0.164 4.720 4.556 0.001 0.000 0.362 88 H C 1.213 176.476 175.328 -0.109 0.000 1.181 88 H CA -0.046 55.961 56.048 -0.068 0.000 1.376 88 H CB 0.608 30.495 29.762 0.208 0.000 1.488 88 H HN 0.045 nan 8.280 nan 0.000 0.583 89 E N 0.894 121.043 120.200 -0.085 0.000 2.112 89 E HA -0.039 4.311 4.350 0.001 0.000 0.190 89 E C 0.316 176.884 176.600 -0.054 0.000 0.979 89 E CA 1.035 57.339 56.400 -0.160 0.000 0.814 89 E CB 0.239 29.726 29.700 -0.355 0.000 0.762 89 E HN 0.792 nan 8.360 nan 0.000 0.460 90 H N -3.338 115.763 119.070 0.053 0.000 2.902 90 H HA 0.654 5.210 4.556 0.001 0.000 0.297 90 H C -1.366 173.827 175.328 -0.225 0.000 1.406 90 H CA -0.958 55.065 56.048 -0.043 0.000 1.134 90 H CB 1.042 30.773 29.762 -0.053 0.000 1.833 90 H HN -0.061 nan 8.280 nan 0.000 0.527 91 A N 1.016 123.719 122.820 -0.195 0.000 2.271 91 A HA 0.448 4.769 4.320 0.001 0.000 0.317 91 A C -0.322 177.087 177.584 -0.291 0.000 1.245 91 A CA -0.451 51.090 52.037 -0.827 0.000 0.857 91 A CB 1.031 19.444 19.000 -0.978 0.000 1.175 91 A HN 0.675 nan 8.150 nan 0.000 0.512 92 E N 1.645 121.792 120.200 -0.087 0.000 2.317 92 E HA 0.671 5.021 4.350 0.001 0.000 0.270 92 E C -2.033 174.623 176.600 0.094 0.000 0.885 92 E CA -0.627 55.771 56.400 -0.003 0.000 0.760 92 E CB 2.319 32.042 29.700 0.038 0.000 1.227 92 E HN 0.642 nan 8.360 nan 0.000 0.434 93 V N 4.004 123.973 119.914 0.092 0.000 2.851 93 V HA 0.472 4.592 4.120 0.001 0.000 0.307 93 V C -1.632 174.596 176.094 0.222 0.000 1.129 93 V CA -0.518 61.888 62.300 0.178 0.000 0.932 93 V CB 2.088 34.034 31.823 0.204 0.000 1.024 93 V HN 0.569 nan 8.190 nan 0.000 0.426 94 V N 7.602 127.645 119.914 0.216 0.000 2.513 94 V HA 0.781 4.902 4.120 0.001 0.000 0.299 94 V C -0.460 175.826 176.094 0.321 0.000 1.035 94 V CA -0.328 62.074 62.300 0.171 0.000 0.889 94 V CB 1.391 33.286 31.823 0.120 0.000 0.988 94 V HN 0.923 nan 8.190 nan 0.000 0.440 95 F N 0.995 121.033 119.950 0.147 0.000 2.741 95 F HA 0.750 5.277 4.527 0.001 0.000 0.313 95 F C -0.534 175.350 175.800 0.140 0.000 1.153 95 F CA -0.958 57.119 58.000 0.128 0.000 0.931 95 F CB 1.473 40.537 39.000 0.106 0.000 1.335 95 F HN 0.227 nan 8.300 nan 0.000 0.460 96 T N 1.768 116.486 114.554 0.275 0.000 2.767 96 T HA 0.773 5.124 4.350 0.001 0.000 0.284 96 T C -0.366 174.473 174.700 0.231 0.000 0.973 96 T CA -0.264 61.927 62.100 0.151 0.000 0.996 96 T CB 1.131 70.068 68.868 0.115 0.000 0.927 96 T HN 0.929 nan 8.240 nan 0.000 0.456 97 A N 3.277 126.146 122.820 0.082 0.000 2.355 97 A HA 0.697 5.018 4.320 0.001 0.000 0.324 97 A C 0.551 178.065 177.584 -0.116 0.000 1.117 97 A CA -0.853 51.118 52.037 -0.110 0.000 0.785 97 A CB 0.403 19.021 19.000 -0.636 0.000 1.254 97 A HN 0.838 nan 8.150 nan 0.000 0.453 98 N N 0.869 119.573 118.700 0.007 0.000 2.708 98 N HA -0.163 4.578 4.740 0.001 0.000 0.249 98 N C 0.108 175.619 175.510 0.002 0.000 1.097 98 N CA 1.261 54.303 53.050 -0.014 0.000 0.710 98 N CB -0.797 37.568 38.487 -0.204 0.000 1.032 98 N HN 0.891 nan 8.380 nan 0.000 0.551 99 D N -1.568 118.859 120.400 0.045 0.000 2.355 99 D HA 0.031 4.672 4.640 0.001 0.000 0.218 99 D C 0.399 176.717 176.300 0.030 0.000 1.004 99 D CA 0.295 54.314 54.000 0.032 0.000 0.880 99 D CB 0.103 40.931 40.800 0.047 0.000 0.911 99 D HN 0.118 nan 8.370 nan 0.000 0.528 100 S N -0.345 115.377 115.700 0.037 0.000 2.855 100 S HA 0.528 4.998 4.470 0.001 0.000 0.249 100 S C 0.496 175.108 174.600 0.020 0.000 1.033 100 S CA -0.055 58.161 58.200 0.026 0.000 1.038 100 S CB 1.337 64.554 63.200 0.028 0.000 0.960 100 S HN 0.709 nan 8.310 nan 0.000 0.548 101 G N 2.962 111.773 108.800 0.018 0.000 2.497 101 G HA2 -0.028 3.933 3.960 0.001 0.000 0.686 101 G HA3 -0.028 3.933 3.960 0.001 0.000 0.686 101 G C -3.448 171.464 174.900 0.021 0.000 1.288 101 G CA -1.270 43.838 45.100 0.014 0.000 0.899 101 G HN 0.018 nan 8.290 nan 0.000 0.608 102 P HA 0.347 nan 4.420 nan 0.000 0.268 102 P C -0.431 176.905 177.300 0.060 0.000 1.204 102 P CA 0.269 63.395 63.100 0.044 0.000 0.768 102 P CB 0.754 32.485 31.700 0.052 0.000 0.842 103 R N 2.439 123.007 120.500 0.115 0.000 2.799 103 R HA 0.475 4.815 4.340 0.001 0.000 0.270 103 R C 0.039 176.411 176.300 0.119 0.000 1.010 103 R CA -1.027 55.089 56.100 0.027 0.000 0.916 103 R CB 1.572 31.776 30.300 -0.159 0.000 1.228 103 R HN 0.447 nan 8.270 nan 0.000 0.469 104 R N 1.499 121.986 120.500 -0.023 0.000 2.265 104 R HA 0.388 4.729 4.340 0.001 0.000 0.319 104 R C -0.736 175.518 176.300 -0.077 0.000 1.006 104 R CA -0.441 55.700 56.100 0.068 0.000 0.880 104 R CB 0.488 30.803 30.300 0.025 0.000 1.077 104 R HN 0.465 nan 8.270 nan 0.000 0.454 105 Y N 0.004 120.351 120.300 0.079 0.000 2.393 105 Y HA 0.345 4.895 4.550 0.001 0.000 0.341 105 Y C 0.403 176.272 175.900 -0.052 0.000 0.988 105 Y CA -0.471 57.639 58.100 0.016 0.000 1.078 105 Y CB 2.353 40.855 38.460 0.070 0.000 1.203 105 Y HN 0.342 nan 8.280 nan 0.000 0.453 106 T N 5.116 119.696 114.554 0.043 0.000 2.840 106 T HA 0.478 4.828 4.350 0.001 0.000 0.287 106 T C -0.720 173.954 174.700 -0.045 0.000 0.991 106 T CA -0.521 61.564 62.100 -0.024 0.000 0.964 106 T CB 0.446 69.285 68.868 -0.048 0.000 0.954 106 T HN 0.259 nan 8.240 nan 0.000 0.438 107 I N 3.422 123.954 120.570 -0.062 0.000 2.307 107 I HA 0.517 4.687 4.170 0.001 0.000 0.289 107 I C 0.451 176.528 176.117 -0.067 0.000 1.021 107 I CA -0.849 60.404 61.300 -0.078 0.000 1.224 107 I CB 0.600 38.557 38.000 -0.072 0.000 1.376 107 I HN 0.653 nan 8.210 nan 0.000 0.470 108 A N 5.980 128.768 122.820 -0.053 0.000 2.288 108 A HA 0.857 5.177 4.320 0.001 0.000 0.320 108 A C -0.121 177.450 177.584 -0.022 0.000 1.217 108 A CA -0.453 51.559 52.037 -0.042 0.000 0.840 108 A CB 0.996 19.977 19.000 -0.032 0.000 1.179 108 A HN 0.792 nan 8.150 nan 0.000 0.504 109 A N 1.991 124.794 122.820 -0.029 0.000 2.365 109 A HA 0.741 5.061 4.320 0.001 0.000 0.318 109 A C -1.169 176.421 177.584 0.009 0.000 1.091 109 A CA -0.475 51.560 52.037 -0.003 0.000 0.763 109 A CB 1.185 20.159 19.000 -0.044 0.000 1.248 109 A HN 1.467 nan 8.150 nan 0.000 0.442 110 L N 2.679 123.943 121.223 0.068 0.000 2.349 110 L HA 0.712 5.053 4.340 0.001 0.000 0.278 110 L C -1.310 175.664 176.870 0.172 0.000 0.996 110 L CA -0.233 54.662 54.840 0.092 0.000 0.825 110 L CB 1.161 43.275 42.059 0.091 0.000 1.243 110 L HN 0.621 nan 8.230 nan 0.000 0.412 111 L N 4.029 125.374 121.223 0.202 0.000 2.346 111 L HA 0.771 5.112 4.340 0.001 0.000 0.274 111 L C -0.141 177.089 176.870 0.600 0.000 1.007 111 L CA -0.437 54.637 54.840 0.390 0.000 0.818 111 L CB 1.907 44.157 42.059 0.319 0.000 1.284 111 L HN 0.593 nan 8.230 nan 0.000 0.424 112 S N 1.213 117.250 115.700 0.562 0.000 2.595 112 S HA 0.441 4.911 4.470 0.001 0.000 0.281 112 S C -2.136 172.438 174.600 -0.042 0.000 1.117 112 S CA -0.888 57.476 58.200 0.274 0.000 0.873 112 S CB 2.475 65.772 63.200 0.162 0.000 1.108 112 S HN 0.354 nan 8.310 nan 0.000 0.477 113 P HA -0.060 nan 4.420 nan 0.000 0.216 113 P C -0.002 177.200 177.300 -0.164 0.000 1.150 113 P CA 1.426 64.120 63.100 -0.676 0.000 0.843 113 P CB 0.063 31.453 31.700 -0.517 0.000 0.787 114 Y N -2.038 118.241 120.300 -0.035 0.000 2.660 114 Y HA 0.475 5.026 4.550 0.001 0.000 0.254 114 Y C 0.632 176.636 175.900 0.173 0.000 1.176 114 Y CA -0.128 57.999 58.100 0.046 0.000 1.195 114 Y CB 0.592 38.976 38.460 -0.127 0.000 1.190 114 Y HN -0.179 nan 8.280 nan 0.000 0.535 115 S N 0.062 115.970 115.700 0.346 0.000 2.552 115 S HA 0.661 5.132 4.470 0.001 0.000 0.272 115 S C -1.901 172.840 174.600 0.235 0.000 1.150 115 S CA -0.507 57.821 58.200 0.214 0.000 0.849 115 S CB 0.870 64.133 63.200 0.106 0.000 1.113 115 S HN 0.204 nan 8.310 nan 0.000 0.458 116 Y N -0.264 120.068 120.300 0.053 0.000 2.656 116 Y HA 0.818 5.368 4.550 0.001 0.000 0.334 116 Y C -0.910 175.001 175.900 0.019 0.000 1.179 116 Y CA -0.609 57.517 58.100 0.043 0.000 1.050 116 Y CB 0.826 39.294 38.460 0.013 0.000 1.308 116 Y HN 0.818 nan 8.280 nan 0.000 0.456 117 S N 0.331 116.200 115.700 0.282 0.000 2.549 117 S HA 0.873 5.343 4.470 0.001 0.000 0.280 117 S C -1.104 173.621 174.600 0.208 0.000 1.109 117 S CA -0.160 58.144 58.200 0.173 0.000 0.905 117 S CB 1.752 64.998 63.200 0.077 0.000 1.081 117 S HN 1.436 nan 8.310 nan 0.000 0.477 118 T N -0.485 114.165 114.554 0.159 0.000 2.886 118 T HA 0.793 5.143 4.350 0.001 0.000 0.292 118 T C -0.705 174.022 174.700 0.045 0.000 1.012 118 T CA -0.586 61.572 62.100 0.097 0.000 0.982 118 T CB 1.529 70.463 68.868 0.110 0.000 1.018 118 T HN 0.708 nan 8.240 nan 0.000 0.451 119 T N 1.684 116.242 114.554 0.007 0.000 2.909 119 T HA 0.794 5.144 4.350 0.001 0.000 0.299 119 T C -0.706 173.962 174.700 -0.053 0.000 1.073 119 T CA -0.864 61.227 62.100 -0.016 0.000 0.999 119 T CB 1.715 70.578 68.868 -0.009 0.000 1.098 119 T HN 1.115 nan 8.240 nan 0.000 0.477 120 A N 1.735 124.512 122.820 -0.071 0.000 2.331 120 A HA 0.766 5.087 4.320 0.001 0.000 0.320 120 A C -0.694 176.845 177.584 -0.075 0.000 1.138 120 A CA -0.651 51.327 52.037 -0.098 0.000 0.790 120 A CB 0.878 19.784 19.000 -0.157 0.000 1.206 120 A HN 0.671 nan 8.150 nan 0.000 0.470 121 V N 3.400 123.267 119.914 -0.078 0.000 2.334 121 V HA 0.400 4.520 4.120 0.001 0.000 0.281 121 V C -0.406 175.598 176.094 -0.151 0.000 1.016 121 V CA -0.447 61.800 62.300 -0.088 0.000 0.832 121 V CB 1.192 32.976 31.823 -0.065 0.000 0.999 121 V HN 0.613 nan 8.190 nan 0.000 0.439 122 V N 4.826 124.618 119.914 -0.203 0.000 2.384 122 V HA 0.688 4.809 4.120 0.001 0.000 0.287 122 V C 0.340 176.286 176.094 -0.246 0.000 1.020 122 V CA -0.264 61.814 62.300 -0.370 0.000 0.850 122 V CB 1.762 33.311 31.823 -0.456 0.000 0.987 122 V HN 1.008 nan 8.190 nan 0.000 0.436 123 T N 1.145 115.563 114.554 -0.228 0.000 2.907 123 T HA 0.600 4.951 4.350 0.001 0.000 0.290 123 T C -0.359 174.275 174.700 -0.109 0.000 1.066 123 T CA -0.842 61.179 62.100 -0.131 0.000 1.012 123 T CB 2.021 70.840 68.868 -0.082 0.000 1.184 123 T HN 0.417 nan 8.240 nan 0.000 0.522 124 N N 0.000 118.661 118.700 -0.065 0.000 1.763 124 N HA 0.000 4.740 4.740 0.001 0.000 0.220 124 N CA 0.000 53.027 53.050 -0.039 0.000 0.885 124 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667