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 3d7p_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT 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 0.000 175.010 174.990 0.033 0.000 1.270 10 C CA 0.000 59.037 59.018 0.031 0.000 1.963 10 C CB 0.000 27.775 27.740 0.058 0.000 2.134 11 P HA 0.175 nan 4.420 nan 0.000 0.245 11 P C -0.087 177.200 177.300 -0.022 0.000 1.206 11 P CA 0.379 63.531 63.100 0.087 0.000 0.781 11 P CB 0.411 32.258 31.700 0.245 0.000 0.994 12 L N 0.162 121.267 121.223 -0.198 0.000 2.482 12 L HA 0.527 4.868 4.340 0.001 0.000 0.269 12 L C -1.190 175.588 176.870 -0.152 0.000 0.967 12 L CA -0.716 53.970 54.840 -0.257 0.000 0.851 12 L CB 1.685 43.356 42.059 -0.647 0.000 1.242 12 L HN -0.245 nan 8.230 nan 0.000 0.404 13 M N 4.619 124.159 119.600 -0.101 0.000 2.518 13 M HA 0.712 5.193 4.480 0.001 0.000 0.300 13 M C -1.349 174.864 176.300 -0.145 0.000 1.175 13 M CA -0.857 54.351 55.300 -0.154 0.000 0.890 13 M CB 2.644 35.154 32.600 -0.150 0.000 1.710 13 M HN 0.233 nan 8.290 nan 0.000 0.453 14 V N 1.796 121.595 119.914 -0.193 0.000 2.588 14 V HA 0.575 4.696 4.120 0.001 0.000 0.304 14 V C -0.806 175.182 176.094 -0.175 0.000 1.042 14 V CA -0.774 61.436 62.300 -0.150 0.000 0.877 14 V CB 2.082 33.827 31.823 -0.130 0.000 0.996 14 V HN 0.776 nan 8.190 nan 0.000 0.425 15 K N 3.478 123.798 120.400 -0.134 0.000 2.397 15 K HA 0.835 5.155 4.320 0.001 0.000 0.253 15 K C -1.873 174.662 176.600 -0.109 0.000 0.932 15 K CA -0.489 55.724 56.287 -0.123 0.000 0.795 15 K CB 2.257 34.701 32.500 -0.093 0.000 1.159 15 K HN 0.480 nan 8.250 nan 0.000 0.424 16 V N 5.406 125.244 119.914 -0.126 0.000 2.588 16 V HA 0.467 4.588 4.120 0.001 0.000 0.304 16 V C -0.609 175.405 176.094 -0.134 0.000 1.042 16 V CA -0.900 61.310 62.300 -0.150 0.000 0.877 16 V CB 1.537 33.219 31.823 -0.235 0.000 0.996 16 V HN 0.709 nan 8.190 nan 0.000 0.425 17 L N 3.191 124.359 121.223 -0.093 0.000 2.342 17 L HA 0.654 4.995 4.340 0.001 0.000 0.271 17 L C -0.766 176.087 176.870 -0.029 0.000 1.008 17 L CA -0.549 54.263 54.840 -0.048 0.000 0.818 17 L CB 2.192 44.251 42.059 -0.000 0.000 1.296 17 L HN 0.590 nan 8.230 nan 0.000 0.427 18 D N 1.452 121.860 120.400 0.013 0.000 2.392 18 D HA 0.357 4.998 4.640 0.001 0.000 0.228 18 D C 0.396 176.816 176.300 0.200 0.000 1.074 18 D CA -0.388 53.679 54.000 0.112 0.000 0.838 18 D CB 2.213 43.076 40.800 0.104 0.000 1.067 18 D HN 0.598 nan 8.370 nan 0.000 0.511 19 A N 3.305 126.292 122.820 0.277 0.000 2.167 19 A HA 0.038 4.359 4.320 0.001 0.000 0.214 19 A C 1.862 179.577 177.584 0.219 0.000 1.151 19 A CA 0.457 52.623 52.037 0.215 0.000 0.735 19 A CB 0.125 19.241 19.000 0.194 0.000 0.802 19 A HN 0.480 nan 8.150 nan 0.000 0.467 20 V N -0.402 119.705 119.914 0.322 0.000 2.379 20 V HA -0.107 4.013 4.120 0.001 0.000 0.243 20 V C 2.438 178.650 176.094 0.197 0.000 1.035 20 V CA 1.758 64.214 62.300 0.259 0.000 1.035 20 V CB -0.557 31.482 31.823 0.360 0.000 0.673 20 V HN 0.515 nan 8.190 nan 0.000 0.457 21 R N 0.132 120.758 120.500 0.211 0.000 2.246 21 R HA 0.213 4.554 4.340 0.001 0.000 0.199 21 R C 1.423 177.786 176.300 0.105 0.000 0.984 21 R CA 0.657 56.842 56.100 0.141 0.000 1.015 21 R CB -0.028 30.351 30.300 0.133 0.000 0.930 21 R HN 0.556 nan 8.270 nan 0.000 0.475 22 G N 1.539 110.405 108.800 0.110 0.000 2.333 22 G HA2 -0.251 3.709 3.960 0.001 0.000 0.296 22 G HA3 -0.251 3.709 3.960 0.001 0.000 0.296 22 G C -0.459 174.479 174.900 0.063 0.000 1.059 22 G CA 0.479 45.626 45.100 0.079 0.000 1.050 22 G HN 0.307 nan 8.290 nan 0.000 0.508 23 S N -0.348 115.391 115.700 0.065 0.000 2.607 23 S HA 0.748 5.219 4.470 0.001 0.000 0.273 23 S C -2.915 171.702 174.600 0.028 0.000 1.148 23 S CA -1.203 57.025 58.200 0.047 0.000 0.833 23 S CB 2.733 65.967 63.200 0.056 0.000 1.130 23 S HN 0.130 nan 8.310 nan 0.000 0.470 24 P HA 0.241 nan 4.420 nan 0.000 0.267 24 P C -1.256 176.026 177.300 -0.031 0.000 1.200 24 P CA -0.123 62.965 63.100 -0.020 0.000 0.772 24 P CB 0.209 31.901 31.700 -0.015 0.000 0.855 25 A N 4.133 126.880 122.820 -0.123 0.000 2.316 25 A HA 0.411 4.732 4.320 0.001 0.000 0.311 25 A C 0.097 177.587 177.584 -0.157 0.000 1.339 25 A CA -0.481 51.408 52.037 -0.247 0.000 0.960 25 A CB -0.744 17.834 19.000 -0.704 0.000 1.152 25 A HN 0.452 nan 8.150 nan 0.000 0.547 26 I N 1.727 122.318 120.570 0.035 0.000 2.440 26 I HA 0.174 4.345 4.170 0.001 0.000 0.294 26 I C 0.536 176.689 176.117 0.061 0.000 0.995 26 I CA -0.371 60.947 61.300 0.030 0.000 1.306 26 I CB 0.880 38.906 38.000 0.044 0.000 1.407 26 I HN 0.899 nan 8.210 nan 0.000 0.501 27 N N 1.852 120.556 118.700 0.007 0.000 2.735 27 N HA -0.145 4.596 4.740 0.001 0.000 0.248 27 N C -0.799 174.722 175.510 0.019 0.000 1.083 27 N CA -0.152 52.904 53.050 0.010 0.000 0.703 27 N CB -0.869 37.632 38.487 0.024 0.000 1.005 27 N HN 0.221 nan 8.380 nan 0.000 0.550 28 V N 0.711 120.597 119.914 -0.047 0.000 2.488 28 V HA 0.518 4.638 4.120 0.001 0.000 0.277 28 V C 0.923 176.971 176.094 -0.076 0.000 1.046 28 V CA -0.387 61.861 62.300 -0.086 0.000 0.986 28 V CB 1.337 32.998 31.823 -0.270 0.000 0.989 28 V HN 0.329 nan 8.190 nan 0.000 0.475 29 A N 5.418 128.219 122.820 -0.030 0.000 2.401 29 A HA 0.646 4.967 4.320 0.001 0.000 0.259 29 A C -0.380 177.175 177.584 -0.048 0.000 1.103 29 A CA -0.235 51.780 52.037 -0.037 0.000 0.789 29 A CB 0.519 19.560 19.000 0.068 0.000 1.035 29 A HN 0.716 nan 8.150 nan 0.000 0.491 30 V N 3.515 123.337 119.914 -0.154 0.000 2.638 30 V HA 0.395 4.516 4.120 0.001 0.000 0.306 30 V C -1.034 174.879 176.094 -0.301 0.000 1.052 30 V CA -0.522 61.695 62.300 -0.137 0.000 0.885 30 V CB 1.660 33.396 31.823 -0.144 0.000 0.999 30 V HN 0.990 nan 8.190 nan 0.000 0.424 31 H N 2.027 120.999 119.070 -0.163 0.000 2.547 31 H HA 0.740 5.296 4.556 0.001 0.000 0.342 31 H C -0.671 174.443 175.328 -0.357 0.000 1.048 31 H CA -0.501 55.374 56.048 -0.287 0.000 1.204 31 H CB 2.057 31.680 29.762 -0.232 0.000 1.493 31 H HN 0.452 nan 8.280 nan 0.000 0.511 32 V N 4.454 124.138 119.914 -0.384 0.000 2.555 32 V HA 0.448 4.569 4.120 0.001 0.000 0.302 32 V C -0.702 175.138 176.094 -0.422 0.000 1.038 32 V CA -0.707 61.473 62.300 -0.200 0.000 0.887 32 V CB 0.896 32.767 31.823 0.081 0.000 0.991 32 V HN 0.538 nan 8.190 nan 0.000 0.434 33 F N 2.480 122.514 119.950 0.140 0.000 2.593 33 F HA 0.750 5.277 4.527 0.001 0.000 0.320 33 F C 0.116 176.044 175.800 0.214 0.000 1.060 33 F CA -0.844 57.272 58.000 0.194 0.000 0.940 33 F CB 1.980 41.018 39.000 0.063 0.000 1.268 33 F HN 0.317 nan 8.300 nan 0.000 0.475 34 R N 1.615 122.351 120.500 0.392 0.000 2.621 34 R HA 0.383 4.723 4.340 0.001 0.000 0.292 34 R C -1.030 175.307 176.300 0.060 0.000 0.969 34 R CA -0.937 55.131 56.100 -0.053 0.000 0.887 34 R CB 1.629 31.728 30.300 -0.335 0.000 1.180 34 R HN 0.723 nan 8.270 nan 0.000 0.450 35 K N 2.999 123.271 120.400 -0.213 0.000 2.383 35 K HA 0.231 4.552 4.320 0.001 0.000 0.286 35 K C -0.543 175.864 176.600 -0.323 0.000 1.051 35 K CA -0.051 55.925 56.287 -0.517 0.000 0.974 35 K CB 0.887 32.941 32.500 -0.744 0.000 0.968 35 K HN 0.653 nan 8.250 nan 0.000 0.475 36 A N 3.610 126.279 122.820 -0.252 0.000 2.296 36 A HA 0.416 4.737 4.320 0.001 0.000 0.264 36 A C 1.185 178.667 177.584 -0.170 0.000 1.097 36 A CA 0.334 52.277 52.037 -0.157 0.000 0.811 36 A CB 0.440 19.385 19.000 -0.091 0.000 1.072 36 A HN 0.953 nan 8.150 nan 0.000 0.495 37 A N 0.129 122.878 122.820 -0.117 0.000 2.024 37 A HA -0.140 4.180 4.320 0.001 0.000 0.220 37 A C 1.270 178.790 177.584 -0.108 0.000 1.164 37 A CA 2.057 54.031 52.037 -0.105 0.000 0.643 37 A CB -0.616 18.341 19.000 -0.071 0.000 0.806 37 A HN 0.867 nan 8.150 nan 0.000 0.451 38 D N -1.624 118.712 120.400 -0.106 0.000 2.336 38 D HA 0.083 4.724 4.640 0.001 0.000 0.228 38 D C -0.472 175.744 176.300 -0.141 0.000 1.120 38 D CA 0.451 54.390 54.000 -0.102 0.000 0.839 38 D CB -0.404 40.352 40.800 -0.073 0.000 0.932 38 D HN 0.285 nan 8.370 nan 0.000 0.509 39 D N -0.044 120.235 120.400 -0.202 0.000 3.041 39 D HA -0.150 4.491 4.640 0.001 0.000 0.220 39 D C -0.091 175.996 176.300 -0.355 0.000 1.157 39 D CA 1.433 55.260 54.000 -0.288 0.000 0.876 39 D CB -1.990 38.681 40.800 -0.215 0.000 1.107 39 D HN 0.599 nan 8.370 nan 0.000 0.422 40 T N -3.798 110.574 114.554 -0.303 0.000 2.952 40 T HA 0.591 4.942 4.350 0.001 0.000 0.286 40 T C 0.015 174.520 174.700 -0.325 0.000 1.024 40 T CA -0.834 61.103 62.100 -0.272 0.000 1.029 40 T CB 1.398 70.208 68.868 -0.097 0.000 1.094 40 T HN 0.145 nan 8.240 nan 0.000 0.515 41 W N 0.974 122.239 121.300 -0.058 0.000 2.331 41 W HA 0.469 5.130 4.660 0.001 0.000 0.306 41 W C 0.611 177.173 176.519 0.070 0.000 1.162 41 W CA -0.590 56.735 57.345 -0.034 0.000 1.232 41 W CB 0.682 30.038 29.460 -0.172 0.000 1.235 41 W HN 0.753 nan 8.180 nan 0.000 0.479 42 E N 4.940 125.363 120.200 0.372 0.000 2.197 42 E HA 0.288 4.639 4.350 0.001 0.000 0.281 42 E C -2.169 174.712 176.600 0.469 0.000 0.995 42 E CA -2.423 54.172 56.400 0.325 0.000 0.808 42 E CB 1.177 30.994 29.700 0.195 0.000 1.093 42 E HN -0.006 nan 8.360 nan 0.000 0.394 43 P HA -0.039 nan 4.420 nan 0.000 0.265 43 P C -0.929 176.478 177.300 0.177 0.000 1.193 43 P CA 0.426 63.667 63.100 0.234 0.000 0.765 43 P CB 0.354 32.148 31.700 0.156 0.000 0.823 44 F N 3.359 123.262 119.950 -0.078 0.000 2.549 44 F HA 0.590 5.118 4.527 0.002 0.000 0.275 44 F C 0.089 175.856 175.800 -0.054 0.000 0.990 44 F CA 0.537 58.541 58.000 0.008 0.000 1.274 44 F CB 0.355 39.436 39.000 0.135 0.000 1.064 44 F HN 0.377 nan 8.300 nan 0.000 0.715 45 A N -0.270 122.445 122.820 -0.176 0.000 2.601 45 A HA 0.676 4.996 4.320 0.001 0.000 0.291 45 A C -1.112 176.315 177.584 -0.261 0.000 1.075 45 A CA 0.078 51.949 52.037 -0.277 0.000 0.671 45 A CB 0.694 19.523 19.000 -0.284 0.000 1.277 45 A HN 0.551 nan 8.150 nan 0.000 0.417 46 S N -0.720 114.814 115.700 -0.276 0.000 2.588 46 S HA 0.978 5.449 4.470 0.001 0.000 0.269 46 S C -0.213 174.215 174.600 -0.288 0.000 1.157 46 S CA 0.037 58.018 58.200 -0.365 0.000 0.824 46 S CB 1.183 64.055 63.200 -0.547 0.000 1.126 46 S HN 2.704 nan 8.310 nan 0.000 0.464 47 G N 0.365 108.981 108.800 -0.306 0.000 2.340 47 G HA2 0.552 4.513 3.960 0.001 0.000 0.299 47 G HA3 0.552 4.513 3.960 0.001 0.000 0.299 47 G C -2.360 172.428 174.900 -0.186 0.000 1.291 47 G CA -0.912 44.065 45.100 -0.206 0.000 0.841 47 G HN 0.734 nan 8.290 nan 0.000 0.500 48 K N 0.336 120.660 120.400 -0.127 0.000 2.375 48 K HA 0.608 4.928 4.320 0.001 0.000 0.249 48 K C 0.012 176.558 176.600 -0.090 0.000 0.942 48 K CA -0.672 55.555 56.287 -0.101 0.000 0.806 48 K CB 2.154 34.614 32.500 -0.068 0.000 1.227 48 K HN 0.821 nan 8.250 nan 0.000 0.430 49 T N -0.904 113.592 114.554 -0.097 0.000 2.900 49 T HA 0.092 4.443 4.350 0.001 0.000 0.307 49 T C 0.768 175.435 174.700 -0.055 0.000 1.065 49 T CA -0.615 61.429 62.100 -0.094 0.000 1.105 49 T CB 0.850 69.645 68.868 -0.122 0.000 0.979 49 T HN 0.583 nan 8.240 nan 0.000 0.544 50 S N 0.849 116.527 115.700 -0.037 0.000 2.666 50 S HA 0.312 4.783 4.470 0.001 0.000 0.279 50 S C 1.188 175.782 174.600 -0.010 0.000 1.149 50 S CA -0.537 57.656 58.200 -0.012 0.000 1.020 50 S CB 0.655 63.864 63.200 0.015 0.000 1.127 50 S HN 0.796 nan 8.310 nan 0.000 0.537 51 E N 0.688 120.889 120.200 0.000 0.000 2.209 51 E HA -0.125 4.226 4.350 0.001 0.000 0.196 51 E C 1.889 178.490 176.600 0.002 0.000 0.993 51 E CA 1.580 57.981 56.400 0.003 0.000 0.819 51 E CB -0.433 29.270 29.700 0.005 0.000 0.745 51 E HN 0.710 nan 8.360 nan 0.000 0.477 52 S N -1.744 113.959 115.700 0.005 0.000 2.603 52 S HA 0.158 4.628 4.470 0.001 0.000 0.220 52 S C 1.610 176.201 174.600 -0.015 0.000 0.967 52 S CA 0.423 58.627 58.200 0.006 0.000 0.920 52 S CB 0.127 63.344 63.200 0.029 0.000 0.773 52 S HN 0.434 nan 8.310 nan 0.000 0.529 53 G N 0.562 109.341 108.800 -0.035 0.000 2.148 53 G HA2 -0.232 3.729 3.960 0.001 0.000 0.254 53 G HA3 -0.232 3.729 3.960 0.001 0.000 0.254 53 G C -0.299 174.542 174.900 -0.098 0.000 0.981 53 G CA 0.272 45.327 45.100 -0.075 0.000 0.670 53 G HN 0.628 nan 8.290 nan 0.000 0.528 54 E N -0.907 119.243 120.200 -0.084 0.000 2.221 54 E HA 0.691 5.041 4.350 0.001 0.000 0.268 54 E C -0.857 175.620 176.600 -0.205 0.000 0.933 54 E CA -1.086 55.212 56.400 -0.171 0.000 0.809 54 E CB 2.261 31.881 29.700 -0.134 0.000 1.190 54 E HN 0.223 nan 8.360 nan 0.000 0.406 55 L N 2.558 123.579 121.223 -0.338 0.000 2.406 55 L HA 0.377 4.718 4.340 0.001 0.000 0.270 55 L C -1.581 175.069 176.870 -0.367 0.000 0.982 55 L CA -0.255 54.435 54.840 -0.251 0.000 0.843 55 L CB 0.768 42.716 42.059 -0.185 0.000 1.225 55 L HN 0.557 nan 8.230 nan 0.000 0.412 56 H N 2.715 121.743 119.070 -0.071 0.000 2.651 56 H HA 0.747 5.304 4.556 0.001 0.000 0.353 56 H C 0.851 176.132 175.328 -0.078 0.000 1.178 56 H CA -0.046 55.961 56.048 -0.069 0.000 1.224 56 H CB 1.860 31.589 29.762 -0.054 0.000 1.702 56 H HN 0.793 nan 8.280 nan 0.000 0.550 57 G N 0.336 109.171 108.800 0.058 0.000 2.143 57 G HA2 -0.281 3.680 3.960 0.001 0.000 0.248 57 G HA3 -0.281 3.680 3.960 0.001 0.000 0.248 57 G C 0.899 175.758 174.900 -0.069 0.000 0.991 57 G CA 0.519 45.613 45.100 -0.010 0.000 0.689 57 G HN 0.532 nan 8.290 nan 0.000 0.522 58 L N -0.910 120.255 121.223 -0.097 0.000 2.083 58 L HA 0.157 4.498 4.340 0.001 0.000 0.209 58 L C 1.699 178.460 176.870 -0.182 0.000 1.083 58 L CA 2.074 56.827 54.840 -0.144 0.000 0.752 58 L CB -0.109 41.864 42.059 -0.143 0.000 0.899 58 L HN 0.486 nan 8.230 nan 0.000 0.433 59 T N -2.340 112.128 114.554 -0.143 0.000 2.731 59 T HA 0.387 4.738 4.350 0.001 0.000 0.300 59 T C -0.825 173.855 174.700 -0.033 0.000 1.283 59 T CA -0.288 61.740 62.100 -0.121 0.000 1.005 59 T CB 1.617 70.459 68.868 -0.043 0.000 1.420 59 T HN 0.156 nan 8.240 nan 0.000 0.503 60 T N -0.973 113.603 114.554 0.036 0.000 2.950 60 T HA 0.714 5.064 4.350 0.001 0.000 0.288 60 T C 1.474 176.274 174.700 0.168 0.000 1.035 60 T CA 0.319 62.463 62.100 0.074 0.000 1.028 60 T CB 1.004 69.905 68.868 0.056 0.000 1.109 60 T HN 0.782 nan 8.240 nan 0.000 0.514 61 E N 0.463 120.755 120.200 0.153 0.000 2.118 61 E HA -0.187 4.164 4.350 0.001 0.000 0.195 61 E C 1.786 178.501 176.600 0.191 0.000 0.992 61 E CA 2.016 58.534 56.400 0.198 0.000 0.804 61 E CB -1.133 28.649 29.700 0.137 0.000 0.741 61 E HN 0.918 nan 8.360 nan 0.000 0.458 62 E N -0.406 119.880 120.200 0.143 0.000 2.051 62 E HA -0.167 4.184 4.350 0.001 0.000 0.192 62 E C 2.174 178.874 176.600 0.167 0.000 0.991 62 E CA 1.249 57.724 56.400 0.125 0.000 0.799 62 E CB 0.067 29.820 29.700 0.088 0.000 0.748 62 E HN 0.471 nan 8.360 nan 0.000 0.449 63 E N -0.219 120.108 120.200 0.212 0.000 2.371 63 E HA -0.030 4.321 4.350 0.001 0.000 0.194 63 E C 0.300 177.207 176.600 0.512 0.000 1.012 63 E CA 0.118 56.690 56.400 0.287 0.000 0.860 63 E CB 0.011 29.829 29.700 0.196 0.000 0.811 63 E HN 0.197 nan 8.360 nan 0.000 0.502 64 F N 2.954 123.078 119.950 0.290 0.000 2.626 64 F HA 0.090 4.618 4.527 0.001 0.000 0.353 64 F C 0.570 176.459 175.800 0.149 0.000 1.230 64 F CA -0.928 57.219 58.000 0.246 0.000 1.298 64 F CB 0.097 39.187 39.000 0.149 0.000 1.670 64 F HN -0.289 nan 8.300 nan 0.000 0.633 65 V N 0.349 120.325 119.914 0.103 0.000 3.336 65 V HA 0.266 4.387 4.120 0.001 0.000 0.304 65 V C 0.633 176.651 176.094 -0.126 0.000 1.073 65 V CA -0.988 61.306 62.300 -0.011 0.000 1.074 65 V CB 0.865 32.718 31.823 0.050 0.000 1.161 65 V HN 0.425 nan 8.190 nan 0.000 0.460 66 E N 0.702 120.845 120.200 -0.094 0.000 2.502 66 E HA 0.413 4.763 4.350 0.001 0.000 0.261 66 E C 0.105 176.651 176.600 -0.091 0.000 0.974 66 E CA 1.382 57.729 56.400 -0.088 0.000 0.936 66 E CB 0.435 30.103 29.700 -0.053 0.000 0.926 66 E HN 1.282 nan 8.360 nan 0.000 0.459 67 G N 2.888 111.635 108.800 -0.089 0.000 2.315 67 G HA2 0.226 4.187 3.960 0.001 0.000 0.294 67 G HA3 0.226 4.187 3.960 0.001 0.000 0.294 67 G C -1.259 173.482 174.900 -0.264 0.000 1.300 67 G CA -0.801 44.149 45.100 -0.250 0.000 0.843 67 G HN 0.461 nan 8.290 nan 0.000 0.527 68 I N 0.857 121.193 120.570 -0.389 0.000 2.321 68 I HA 0.473 4.644 4.170 0.001 0.000 0.291 68 I C -0.916 174.987 176.117 -0.357 0.000 0.998 68 I CA -0.601 60.551 61.300 -0.246 0.000 1.227 68 I CB 1.184 39.094 38.000 -0.150 0.000 1.368 68 I HN 0.385 nan 8.210 nan 0.000 0.466 69 Y N 5.009 125.129 120.300 -0.300 0.000 2.468 69 Y HA 0.503 5.053 4.550 0.001 0.000 0.342 69 Y C -0.019 175.671 175.900 -0.350 0.000 1.021 69 Y CA -0.854 57.041 58.100 -0.341 0.000 1.079 69 Y CB 1.865 39.919 38.460 -0.678 0.000 1.226 69 Y HN 0.375 nan 8.280 nan 0.000 0.460 70 K N 2.110 122.458 120.400 -0.088 0.000 2.413 70 K HA 0.674 4.994 4.320 0.001 0.000 0.257 70 K C -1.960 174.647 176.600 0.012 0.000 0.946 70 K CA -0.563 55.594 56.287 -0.217 0.000 0.823 70 K CB 1.275 33.297 32.500 -0.798 0.000 1.109 70 K HN 0.537 nan 8.250 nan 0.000 0.427 71 V N 4.253 124.213 119.914 0.077 0.000 2.398 71 V HA 0.291 4.412 4.120 0.001 0.000 0.286 71 V C -0.528 175.594 176.094 0.047 0.000 1.026 71 V CA -0.630 61.729 62.300 0.097 0.000 0.868 71 V CB 1.402 33.323 31.823 0.164 0.000 0.982 71 V HN 0.800 nan 8.190 nan 0.000 0.443 72 E N 5.075 125.298 120.200 0.037 0.000 2.176 72 E HA 0.582 4.933 4.350 0.001 0.000 0.267 72 E C -1.161 175.408 176.600 -0.052 0.000 0.893 72 E CA -0.547 55.834 56.400 -0.032 0.000 0.761 72 E CB 2.614 32.264 29.700 -0.083 0.000 1.133 72 E HN 0.543 nan 8.360 nan 0.000 0.409 73 I N 2.495 123.015 120.570 -0.085 0.000 2.362 73 I HA 0.149 4.319 4.170 0.001 0.000 0.289 73 I C -0.471 175.624 176.117 -0.037 0.000 0.994 73 I CA -0.751 60.497 61.300 -0.086 0.000 1.158 73 I CB 1.342 39.255 38.000 -0.144 0.000 1.315 73 I HN 0.322 nan 8.210 nan 0.000 0.451 74 D N 5.130 125.535 120.400 0.008 0.000 2.558 74 D HA 0.045 4.686 4.640 0.001 0.000 0.221 74 D C 1.549 177.916 176.300 0.111 0.000 1.143 74 D CA 0.068 54.139 54.000 0.119 0.000 1.010 74 D CB 0.664 41.535 40.800 0.118 0.000 1.068 74 D HN 0.625 nan 8.370 nan 0.000 0.511 75 T N -1.698 112.927 114.554 0.117 0.000 2.857 75 T HA -0.151 4.200 4.350 0.001 0.000 0.266 75 T C 1.766 176.634 174.700 0.280 0.000 1.048 75 T CA 0.547 62.721 62.100 0.123 0.000 1.139 75 T CB 0.259 69.234 68.868 0.179 0.000 0.874 75 T HN 0.193 nan 8.240 nan 0.000 0.455 76 K N 1.221 121.777 120.400 0.259 0.000 2.009 76 K HA -0.124 4.196 4.320 0.001 0.000 0.210 76 K C 2.562 179.286 176.600 0.206 0.000 1.049 76 K CA 1.715 58.145 56.287 0.239 0.000 0.929 76 K CB -0.429 32.130 32.500 0.098 0.000 0.714 76 K HN 0.332 nan 8.250 nan 0.000 0.440 77 S N 0.007 115.799 115.700 0.155 0.000 2.383 77 S HA -0.191 4.280 4.470 0.001 0.000 0.229 77 S C 1.597 176.257 174.600 0.100 0.000 1.030 77 S CA 1.418 59.685 58.200 0.113 0.000 1.002 77 S CB -0.520 62.740 63.200 0.100 0.000 0.829 77 S HN 0.444 nan 8.310 nan 0.000 0.467 78 Y N 0.829 121.105 120.300 -0.040 0.000 2.097 78 Y HA -0.224 4.326 4.550 0.001 0.000 0.282 78 Y C 1.927 177.747 175.900 -0.133 0.000 1.152 78 Y CA 1.477 59.478 58.100 -0.166 0.000 1.136 78 Y CB -0.616 37.631 38.460 -0.356 0.000 0.975 78 Y HN 0.279 nan 8.280 nan 0.000 0.498 79 W N 0.768 122.088 121.300 0.034 0.000 2.379 79 W HA -0.119 4.541 4.660 0.001 0.000 0.307 79 W C 2.472 178.940 176.519 -0.085 0.000 1.200 79 W CA 1.388 58.699 57.345 -0.057 0.000 1.297 79 W CB -0.260 29.250 29.460 0.083 0.000 1.140 79 W HN -0.102 nan 8.180 nan 0.000 0.507 80 K N 0.175 120.693 120.400 0.197 0.000 2.063 80 K HA -0.180 4.141 4.320 0.001 0.000 0.208 80 K C 2.215 178.834 176.600 0.032 0.000 1.048 80 K CA 1.547 57.895 56.287 0.102 0.000 0.928 80 K CB -0.607 31.941 32.500 0.080 0.000 0.713 80 K HN 0.129 nan 8.250 nan 0.000 0.442 81 A N 0.962 123.769 122.820 -0.022 0.000 1.972 81 A HA -0.112 4.209 4.320 0.001 0.000 0.219 81 A C 1.886 179.420 177.584 -0.084 0.000 1.169 81 A CA 1.251 53.251 52.037 -0.062 0.000 0.635 81 A CB -0.389 18.554 19.000 -0.095 0.000 0.810 81 A HN 0.197 nan 8.150 nan 0.000 0.446 82 L N -1.441 119.711 121.223 -0.118 0.000 2.592 82 L HA 0.245 4.586 4.340 0.001 0.000 0.227 82 L C 1.501 178.381 176.870 0.017 0.000 1.127 82 L CA 0.542 55.333 54.840 -0.082 0.000 0.884 82 L CB 0.080 42.043 42.059 -0.159 0.000 1.065 82 L HN 0.558 nan 8.230 nan 0.000 0.457 83 G N 0.799 109.622 108.800 0.038 0.000 2.132 83 G HA2 -0.250 3.710 3.960 0.001 0.000 0.234 83 G HA3 -0.250 3.710 3.960 0.001 0.000 0.234 83 G C -0.070 174.875 174.900 0.075 0.000 0.989 83 G CA -0.285 44.845 45.100 0.050 0.000 0.676 83 G HN 0.248 nan 8.290 nan 0.000 0.522 84 I N 1.159 121.803 120.570 0.123 0.000 2.433 84 I HA 0.453 4.623 4.170 0.001 0.000 0.292 84 I C 0.297 176.474 176.117 0.100 0.000 1.001 84 I CA -0.728 60.640 61.300 0.113 0.000 1.119 84 I CB 2.166 40.261 38.000 0.159 0.000 1.289 84 I HN 0.019 nan 8.210 nan 0.000 0.438 85 S N 7.657 123.387 115.700 0.050 0.000 2.416 85 S HA 0.374 4.845 4.470 0.001 0.000 0.287 85 S C -2.144 172.439 174.600 -0.028 0.000 1.139 85 S CA -0.916 57.306 58.200 0.037 0.000 1.058 85 S CB 0.350 63.578 63.200 0.047 0.000 0.967 85 S HN 0.399 nan 8.310 nan 0.000 0.495 86 P HA 0.367 nan 4.420 nan 0.000 0.285 86 P C 0.453 177.534 177.300 -0.364 0.000 1.285 86 P CA -0.784 62.161 63.100 -0.257 0.000 0.854 86 P CB 0.786 32.427 31.700 -0.097 0.000 1.180 87 F N 0.417 119.871 119.950 -0.826 0.000 2.147 87 F HA 0.056 4.584 4.527 0.001 0.000 0.291 87 F C 0.938 176.444 175.800 -0.491 0.000 1.093 87 F CA 1.024 58.490 58.000 -0.890 0.000 1.263 87 F CB -0.640 37.563 39.000 -1.328 0.000 1.036 87 F HN 0.286 nan 8.300 nan 0.000 0.481 88 H N 0.313 119.317 119.070 -0.109 0.000 2.505 88 H HA 0.170 4.726 4.556 0.001 0.000 0.351 88 H C 1.222 176.467 175.328 -0.139 0.000 1.151 88 H CA -0.199 55.794 56.048 -0.092 0.000 1.339 88 H CB 0.729 30.619 29.762 0.213 0.000 1.483 88 H HN 0.042 nan 8.280 nan 0.000 0.558 89 E N 1.246 121.376 120.200 -0.117 0.000 2.072 89 E HA -0.049 4.302 4.350 0.001 0.000 0.190 89 E C -0.105 176.312 176.600 -0.304 0.000 0.982 89 E CA 1.264 57.469 56.400 -0.325 0.000 0.803 89 E CB 0.153 29.482 29.700 -0.618 0.000 0.755 89 E HN 0.676 nan 8.360 nan 0.000 0.453 90 H N -2.248 116.856 119.070 0.057 0.000 2.966 90 H HA 0.612 5.169 4.556 0.001 0.000 0.330 90 H C -1.137 174.087 175.328 -0.174 0.000 1.292 90 H CA -0.753 55.277 56.048 -0.029 0.000 1.127 90 H CB 1.594 31.329 29.762 -0.045 0.000 1.863 90 H HN 0.044 nan 8.280 nan 0.000 0.543 91 A N 0.899 123.570 122.820 -0.249 0.000 2.305 91 A HA 0.572 4.892 4.320 0.001 0.000 0.322 91 A C -0.731 176.689 177.584 -0.273 0.000 1.187 91 A CA -0.535 51.027 52.037 -0.792 0.000 0.825 91 A CB 0.611 18.855 19.000 -1.261 0.000 1.164 91 A HN 0.700 nan 8.150 nan 0.000 0.498 92 E N 0.465 120.611 120.200 -0.090 0.000 2.314 92 E HA 0.576 4.927 4.350 0.001 0.000 0.272 92 E C -1.767 174.896 176.600 0.106 0.000 0.884 92 E CA -0.770 55.643 56.400 0.022 0.000 0.753 92 E CB 2.645 32.367 29.700 0.037 0.000 1.213 92 E HN 0.456 nan 8.360 nan 0.000 0.432 93 V N 2.334 122.317 119.914 0.115 0.000 2.808 93 V HA 0.445 4.566 4.120 0.001 0.000 0.308 93 V C -1.563 174.664 176.094 0.222 0.000 1.099 93 V CA -0.565 61.849 62.300 0.191 0.000 0.920 93 V CB 2.089 34.044 31.823 0.219 0.000 1.014 93 V HN 0.466 nan 8.190 nan 0.000 0.425 94 V N 7.501 127.549 119.914 0.223 0.000 2.555 94 V HA 0.756 4.877 4.120 0.001 0.000 0.302 94 V C -0.539 175.746 176.094 0.317 0.000 1.038 94 V CA -0.397 62.015 62.300 0.186 0.000 0.887 94 V CB 1.401 33.325 31.823 0.168 0.000 0.991 94 V HN 0.907 nan 8.190 nan 0.000 0.434 95 F N 0.818 120.855 119.950 0.144 0.000 2.668 95 F HA 0.713 5.240 4.527 0.001 0.000 0.309 95 F C -0.422 175.451 175.800 0.123 0.000 1.117 95 F CA -0.850 57.220 58.000 0.117 0.000 0.951 95 F CB 1.402 40.458 39.000 0.093 0.000 1.323 95 F HN 0.252 nan 8.300 nan 0.000 0.451 96 T N 2.174 116.871 114.554 0.239 0.000 2.806 96 T HA 0.701 5.052 4.350 0.001 0.000 0.290 96 T C -0.203 174.623 174.700 0.210 0.000 0.966 96 T CA -0.109 62.069 62.100 0.130 0.000 1.060 96 T CB 1.057 69.985 68.868 0.099 0.000 0.927 96 T HN 0.909 nan 8.240 nan 0.000 0.485 97 A N 3.505 126.365 122.820 0.066 0.000 2.350 97 A HA 0.680 5.001 4.320 0.001 0.000 0.324 97 A C 0.599 178.139 177.584 -0.075 0.000 1.118 97 A CA -0.854 51.117 52.037 -0.110 0.000 0.783 97 A CB 0.449 19.074 19.000 -0.626 0.000 1.236 97 A HN 0.856 nan 8.150 nan 0.000 0.457 98 N N 0.675 119.423 118.700 0.080 0.000 2.741 98 N HA -0.182 4.559 4.740 0.001 0.000 0.251 98 N C 0.057 175.583 175.510 0.028 0.000 1.112 98 N CA 1.343 54.416 53.050 0.040 0.000 0.750 98 N CB -0.633 37.778 38.487 -0.128 0.000 1.119 98 N HN 0.839 nan 8.380 nan 0.000 0.561 99 D N -0.156 120.278 120.400 0.056 0.000 2.355 99 D HA 0.143 4.784 4.640 0.001 0.000 0.218 99 D C 0.561 176.884 176.300 0.038 0.000 1.004 99 D CA 0.688 54.709 54.000 0.035 0.000 0.880 99 D CB 0.168 40.991 40.800 0.039 0.000 0.911 99 D HN 0.243 nan 8.370 nan 0.000 0.528 100 S N -0.518 115.214 115.700 0.052 0.000 2.602 100 S HA 0.558 5.029 4.470 0.001 0.000 0.240 100 S C 0.406 175.027 174.600 0.034 0.000 0.992 100 S CA 0.069 58.292 58.200 0.039 0.000 0.971 100 S CB 0.899 64.124 63.200 0.041 0.000 0.855 100 S HN 0.472 nan 8.310 nan 0.000 0.481 101 G N 2.864 111.685 108.800 0.035 0.000 2.555 101 G HA2 -0.065 3.896 3.960 0.001 0.000 0.686 101 G HA3 -0.065 3.896 3.960 0.001 0.000 0.686 101 G C -3.451 171.478 174.900 0.048 0.000 1.275 101 G CA -1.327 43.793 45.100 0.032 0.000 0.871 101 G HN 0.038 nan 8.290 nan 0.000 0.603 102 P HA 0.353 nan 4.420 nan 0.000 0.267 102 P C -0.361 176.992 177.300 0.088 0.000 1.205 102 P CA 0.239 63.388 63.100 0.082 0.000 0.765 102 P CB 0.728 32.476 31.700 0.081 0.000 0.828 103 R N 2.686 123.275 120.500 0.149 0.000 2.867 103 R HA 0.485 4.826 4.340 0.001 0.000 0.268 103 R C 0.237 176.586 176.300 0.081 0.000 1.014 103 R CA -1.071 55.032 56.100 0.006 0.000 0.946 103 R CB 1.842 31.995 30.300 -0.245 0.000 1.208 103 R HN 0.485 nan 8.270 nan 0.000 0.477 104 R N 1.042 121.497 120.500 -0.074 0.000 2.312 104 R HA 0.394 4.735 4.340 0.001 0.000 0.311 104 R C -0.838 175.359 176.300 -0.171 0.000 1.004 104 R CA -0.347 55.760 56.100 0.012 0.000 0.902 104 R CB 0.866 31.166 30.300 0.001 0.000 1.073 104 R HN 0.423 nan 8.270 nan 0.000 0.457 105 Y N 0.383 120.716 120.300 0.055 0.000 2.364 105 Y HA 0.303 4.853 4.550 0.001 0.000 0.340 105 Y C 0.201 176.063 175.900 -0.063 0.000 0.975 105 Y CA -0.611 57.486 58.100 -0.004 0.000 1.089 105 Y CB 2.489 40.976 38.460 0.045 0.000 1.192 105 Y HN 0.421 nan 8.280 nan 0.000 0.454 106 T N 5.145 119.717 114.554 0.030 0.000 2.792 106 T HA 0.473 4.824 4.350 0.001 0.000 0.280 106 T C -0.577 174.098 174.700 -0.043 0.000 0.990 106 T CA -0.543 61.545 62.100 -0.020 0.000 0.960 106 T CB 0.509 69.353 68.868 -0.039 0.000 0.939 106 T HN 0.243 nan 8.240 nan 0.000 0.439 107 I N 3.392 123.928 120.570 -0.056 0.000 2.306 107 I HA 0.449 4.619 4.170 0.001 0.000 0.288 107 I C 0.514 176.595 176.117 -0.060 0.000 1.036 107 I CA -1.057 60.201 61.300 -0.069 0.000 1.221 107 I CB 0.257 38.227 38.000 -0.049 0.000 1.385 107 I HN 0.660 nan 8.210 nan 0.000 0.472 108 A N 6.107 128.898 122.820 -0.048 0.000 2.249 108 A HA 0.806 5.127 4.320 0.001 0.000 0.314 108 A C 0.124 177.697 177.584 -0.019 0.000 1.290 108 A CA -0.451 51.563 52.037 -0.038 0.000 0.893 108 A CB 0.547 19.529 19.000 -0.028 0.000 1.165 108 A HN 0.779 nan 8.150 nan 0.000 0.530 109 A N 2.462 125.265 122.820 -0.028 0.000 2.330 109 A HA 0.698 5.018 4.320 0.001 0.000 0.327 109 A C -0.913 176.676 177.584 0.009 0.000 1.155 109 A CA -0.470 51.564 52.037 -0.004 0.000 0.803 109 A CB 0.891 19.858 19.000 -0.054 0.000 1.208 109 A HN 1.386 nan 8.150 nan 0.000 0.477 110 L N 3.209 124.475 121.223 0.071 0.000 2.325 110 L HA 0.670 5.011 4.340 0.001 0.000 0.281 110 L C -1.267 175.708 176.870 0.176 0.000 1.004 110 L CA -0.239 54.657 54.840 0.094 0.000 0.823 110 L CB 1.133 43.248 42.059 0.093 0.000 1.236 110 L HN 0.611 nan 8.230 nan 0.000 0.415 111 L N 4.568 125.912 121.223 0.203 0.000 2.313 111 L HA 0.667 5.007 4.340 0.001 0.000 0.283 111 L C -0.167 177.039 176.870 0.560 0.000 1.013 111 L CA -0.345 54.724 54.840 0.381 0.000 0.816 111 L CB 1.755 43.992 42.059 0.296 0.000 1.236 111 L HN 0.636 nan 8.230 nan 0.000 0.419 112 S N 2.361 118.356 115.700 0.492 0.000 2.638 112 S HA 0.473 4.944 4.470 0.001 0.000 0.302 112 S C -2.007 172.601 174.600 0.012 0.000 1.096 112 S CA -1.081 57.291 58.200 0.286 0.000 0.953 112 S CB 2.309 65.604 63.200 0.159 0.000 1.107 112 S HN 0.369 nan 8.310 nan 0.000 0.503 113 P HA -0.048 nan 4.420 nan 0.000 0.216 113 P C -0.008 177.193 177.300 -0.165 0.000 1.150 113 P CA 1.338 64.041 63.100 -0.661 0.000 0.837 113 P CB 0.058 31.437 31.700 -0.534 0.000 0.786 114 Y N -1.856 118.405 120.300 -0.066 0.000 2.696 114 Y HA 0.485 5.036 4.550 0.001 0.000 0.260 114 Y C 0.555 176.506 175.900 0.085 0.000 1.165 114 Y CA -0.124 57.961 58.100 -0.024 0.000 1.189 114 Y CB 0.575 38.946 38.460 -0.149 0.000 1.180 114 Y HN -0.186 nan 8.280 nan 0.000 0.538 115 S N 0.112 116.002 115.700 0.316 0.000 2.543 115 S HA 0.623 5.093 4.470 0.001 0.000 0.274 115 S C -1.836 172.938 174.600 0.291 0.000 1.149 115 S CA -0.537 57.807 58.200 0.239 0.000 0.866 115 S CB 0.686 63.955 63.200 0.114 0.000 1.111 115 S HN 0.205 nan 8.310 nan 0.000 0.457 116 Y N 0.145 120.503 120.300 0.097 0.000 2.638 116 Y HA 0.840 5.391 4.550 0.001 0.000 0.335 116 Y C -0.764 175.154 175.900 0.030 0.000 1.155 116 Y CA -0.759 57.380 58.100 0.065 0.000 1.046 116 Y CB 0.989 39.470 38.460 0.035 0.000 1.303 116 Y HN 0.698 nan 8.280 nan 0.000 0.460 117 S N 0.392 116.247 115.700 0.258 0.000 2.542 117 S HA 0.833 5.303 4.470 0.001 0.000 0.293 117 S C -1.007 173.724 174.600 0.220 0.000 1.089 117 S CA -0.228 58.070 58.200 0.164 0.000 0.961 117 S CB 1.596 64.841 63.200 0.076 0.000 1.062 117 S HN 1.299 nan 8.310 nan 0.000 0.483 118 T N -0.227 114.434 114.554 0.178 0.000 2.841 118 T HA 0.702 5.053 4.350 0.001 0.000 0.285 118 T C -0.652 174.080 174.700 0.054 0.000 0.991 118 T CA -0.559 61.609 62.100 0.114 0.000 0.966 118 T CB 1.294 70.244 68.868 0.136 0.000 0.962 118 T HN 0.612 nan 8.240 nan 0.000 0.438 119 T N 2.498 117.060 114.554 0.014 0.000 2.841 119 T HA 0.724 5.075 4.350 0.001 0.000 0.283 119 T C -0.197 174.471 174.700 -0.054 0.000 1.000 119 T CA -0.726 61.367 62.100 -0.012 0.000 0.977 119 T CB 1.498 70.363 68.868 -0.006 0.000 0.979 119 T HN 1.023 nan 8.240 nan 0.000 0.446 120 A N 2.806 125.577 122.820 -0.081 0.000 2.260 120 A HA 0.657 4.977 4.320 0.001 0.000 0.308 120 A C -0.197 177.342 177.584 -0.075 0.000 1.254 120 A CA -0.559 51.405 52.037 -0.121 0.000 0.874 120 A CB 0.247 19.129 19.000 -0.196 0.000 1.153 120 A HN 0.693 nan 8.150 nan 0.000 0.527 121 V N 4.099 123.970 119.914 -0.072 0.000 2.333 121 V HA 0.360 4.481 4.120 0.001 0.000 0.274 121 V C -0.251 175.764 176.094 -0.132 0.000 1.028 121 V CA -0.377 61.876 62.300 -0.078 0.000 0.851 121 V CB 1.068 32.856 31.823 -0.057 0.000 1.000 121 V HN 0.585 nan 8.190 nan 0.000 0.456 122 V N 4.922 124.730 119.914 -0.176 0.000 2.409 122 V HA 0.702 4.822 4.120 0.001 0.000 0.291 122 V C 0.291 176.245 176.094 -0.234 0.000 1.020 122 V CA -0.249 61.847 62.300 -0.339 0.000 0.848 122 V CB 1.835 33.430 31.823 -0.380 0.000 0.990 122 V HN 1.015 nan 8.190 nan 0.000 0.430 123 T N 1.448 115.863 114.554 -0.231 0.000 2.864 123 T HA 0.640 4.991 4.350 0.001 0.000 0.289 123 T C -0.220 174.411 174.700 -0.113 0.000 1.082 123 T CA -0.639 61.382 62.100 -0.132 0.000 1.009 123 T CB 1.972 70.789 68.868 -0.085 0.000 1.234 123 T HN 0.643 nan 8.240 nan 0.000 0.526 124 N N 0.000 118.661 118.700 -0.065 0.000 1.763 124 N HA 0.000 4.741 4.740 0.001 0.000 0.220 124 N CA 0.000 53.027 53.050 -0.039 0.000 0.885 124 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667